# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2014


data_global
_journal_name_full               Inorg.Chem.
_journal_coden_cambridge         0009

_publ_contact_author_name        'Amghouz, Z.'
_publ_contact_author_address     
;Servicios Cient\'ifico-T\'ecnicos de la Universidad de Oviedo,
Juli\'an Claver\'ia 8, 33006
Oviedo, Spain
;
_publ_contact_author_email       amghouz.uo@uniovi.es
_publ_contact_author_phone       '0034985103000 (ext.5456)'
_publ_contact_author_fax         0034985103686


loop_
_publ_author_name
_publ_author_address




'Amghouz, Z.'
;
(a) Servicios Cient\'ifico-T\'ecnicos,
(b) Departamentos de Qu\'imica F\'isica y Anal\'itica
y Qu\'imica Org\'anica e Inorg\'anica
Universidad de Oviedo,
Juli\'an Claver\'ia 8, 33006
Oviedo, Spain
;
'Mohamed S. M. Abdelbaky'
;
Departamentos de Qu\'imica F\'isica y Anal\'itica
y Qu\'imica Org\'anica e Inorg\'anica
Universidad de Oviedo
Juli\'an Claver\'ia 8, 33006
Oviedo, Spain
;
"Garc\'ia-Granda, S."
;
Departamento de Qu\'imica F\'isica y Anal\'itica
Universidad de Oviedo
Juli\'an Claver\'ia 8, 33006
Oviedo, Spain
;
"Garc\'ia, Jos\'e R"
;
Departamento de Qu\'imica Org\'anica e Inorg\'anica
Universidad de Oviedo
Juli\'an Claver\'ia 8, 33006
Oviedo, Spain
;

#------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------#

data_ms133_p21_c
#TrackingRef '16134_web_deposit_cif_file_0_ZakariaeAmghouz_1355341645.archive5.cif'


#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_sum            'C16 H14 Li O11 Y'
_chemical_formula_moiety         'C16 H10 Li O9 Y, 2(H2 O)'
_chemical_formula_weight         478.12

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#



_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y-1/2, -z-1/2'

_cell_length_a                   11.6415(7)
_cell_length_b                   16.0920(4)
_cell_length_c                   13.2243(8)
_cell_angle_alpha                90
_cell_angle_beta                 132.228(11)
_cell_angle_gamma                90
_cell_volume                     1834.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_cell_measurement_reflns_used    2844
_cell_measurement_theta_min      3.2704
_cell_measurement_theta_max      31.0002
_exptl_crystal_size_max          0.1612
_exptl_crystal_size_mid          0.0885
_exptl_crystal_size_min          0.0860
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.239
_exptl_absorpt_correction_T_min  0.97023
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_number            10333
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         30.57
_diffrn_reflns_theta_full        30.57
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_reflns_number_total             5221
_reflns_number_gt                3119
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+0.1599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5221
_refine_ls_number_parameters     280
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0806
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.094

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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_
_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 0.24988(3) 0.002983(15) 0.25073(3) 0.01083(8) Uani 1 1 d . . .
O8 O 0.4248(2) 0.10905(13) 0.3535(2) 0.0209(5) Uani 1 1 d . . .
O7 O 0.3979(2) -0.08836(13) 0.4226(2) 0.0206(5) Uani 1 1 d . . .
C5 C -0.1568(3) 0.19215(18) 0.0015(3) 0.0151(6) Uani 1 1 d . . .
O6 O 0.0619(2) -0.04294(13) 0.2670(2) 0.0191(5) Uani 1 1 d . . .
O5 O 0.2197(2) 0.05744(14) 0.4031(2) 0.0227(5) Uani 1 1 d . . .
O3 O 0.2348(2) 0.03113(14) 0.0595(2) 0.0202(5) Uani 1 1 d . . .
O2 O 0.0620(2) 0.10371(13) 0.1285(2) 0.0234(5) Uani 1 1 d . . .
O4 O 0.4316(2) -0.04140(14) 0.2303(2) 0.0243(5) Uani 1 1 d . . .
C13 C 0.5539(3) 0.12429(18) 0.4708(3) 0.0154(6) Uani 1 1 d . . .
C14 C 0.8681(3) 0.28523(19) 0.6165(3) 0.0197(7) Uani 1 1 d . . .
H14 H 0.9473 0.3103 0.7001 0.024 Uiso 1 1 calc R . .
C15 C 0.4334(3) -0.0027(2) 0.0567(3) 0.0204(7) Uani 1 1 d . . .
C16 C 0.7758(3) 0.22582(19) 0.6068(3) 0.0206(7) Uani 1 1 d . . .
H16 H 0.7949 0.2099 0.6846 0.025 Uiso 1 1 calc R . .
C17 C 0.0522(3) 0.0041(2) 0.4323(3) 0.0189(7) Uani 1 1 d . . .
C18 C -0.2784(3) 0.22890(19) -0.1237(3) 0.0215(7) Uani 1 1 d . . .
H18 H -0.2970 0.2136 -0.2014 0.026 Uiso 1 1 calc R . .
C21 C -0.0559(3) 0.12850(18) 0.0125(3) 0.0131(6) Uani 1 1 d . . .
C22 C 0.6291(3) 0.2123(2) 0.3672(3) 0.0221(7) Uani 1 1 d . . .
H22 H 0.5489 0.1878 0.2834 0.027 Uiso 1 1 calc R . .
O1 O 0.0911(2) -0.10352(12) 0.0967(2) 0.0163(4) Uani 1 1 d . . .
C55 C 0.6542(3) 0.18942(18) 0.4817(3) 0.0151(6) Uani 1 1 d . . .
C45 C 0.3632(3) -0.00508(19) 0.1188(3) 0.0184(6) Uani 1 1 d . . .
C47 C 0.3416(3) 0.0084(2) -0.0825(3) 0.0309(9) Uani 1 1 d . . .
H47 H 0.2347 0.0138 -0.1386 0.037 Uiso 1 1 calc R . .
C46 C 0.5925(4) -0.0117(2) 0.1389(3) 0.0292(8) Uani 1 1 d . . .
H46 H 0.6552 -0.0199 0.2324 0.035 Uiso 1 1 calc R . .
C49 C 0.1137(3) 0.00689(18) 0.3630(3) 0.0159(6) Uani 1 1 d . . .
C50 C 0.0139(3) -0.0722(2) 0.4515(3) 0.0226(7) Uani 1 1 d . . .
H50 H 0.0225 -0.1204 0.4182 0.027 Uiso 1 1 calc R . .
C51 C 0.0375(3) 0.0763(2) 0.4797(3) 0.0229(7) Uani 1 1 d . . .
H51 H 0.0619 0.1274 0.4654 0.027 Uiso 1 1 calc R . .
O1W O 0.3580(3) 0.17524(16) 0.6075(3) 0.0418(7) Uani 1 1 d D . .
O2W O -0.1846(3) -0.19692(17) 0.0888(3) 0.0478(7) Uani 1 1 d D . .
O3W O 0.2412(3) 0.22697(19) 0.7402(3) 0.0626(9) Uani 1 1 d D . .
Li1 Li -0.0865(6) -0.1005(3) 0.0949(5) 0.0239(12) Uani 1 1 d . . .
H2W H 0.442(3) 0.1483(18) 0.679(2) 0.035 Uiso 1 1 d D . .
H1W H 0.308(3) 0.1372(16) 0.536(2) 0.035 Uiso 1 1 d D . .
H3W H -0.248(3) -0.2338(17) 0.016(2) 0.040 Uiso 1 1 d D . .
H4W H -0.210(4) -0.202(2) 0.141(3) 0.040 Uiso 1 1 d D . .
H5W H 0.285(3) 0.2044(17) 0.710(3) 0.060 Uiso 1 1 d D . .
H6W H 0.273(3) 0.2814(12) 0.751(3) 0.060 Uiso 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Y1 0.01037(12) 0.01336(13) 0.01134(13) 0.00035(13) 0.00835(11) -0.00013(13)
O8 0.0188(11) 0.0237(12) 0.0170(11) -0.0011(9) 0.0107(10) -0.0083(10)
O7 0.0167(11) 0.0228(12) 0.0191(12) 0.0081(9) 0.0108(10) -0.0001(9)
C5 0.0149(14) 0.0172(16) 0.0141(15) -0.0015(12) 0.0102(13) 0.0030(13)
O6 0.0185(10) 0.0275(13) 0.0171(11) -0.0061(10) 0.0143(10) -0.0053(10)
O5 0.0244(11) 0.0294(13) 0.0241(12) -0.0100(10) 0.0202(11) -0.0098(10)
O3 0.0158(10) 0.0305(12) 0.0211(11) 0.0063(10) 0.0151(10) 0.0055(10)
O2 0.0192(11) 0.0279(13) 0.0168(12) 0.0029(10) 0.0095(10) 0.0124(10)
O4 0.0257(11) 0.0337(14) 0.0250(12) 0.0125(11) 0.0217(11) 0.0120(11)
C13 0.0161(15) 0.0127(15) 0.0197(16) 0.0024(13) 0.0129(14) 0.0030(13)
C14 0.0185(15) 0.0229(17) 0.0152(16) -0.0024(13) 0.0103(14) -0.0098(14)
C15 0.0202(15) 0.0296(19) 0.0208(16) 0.0033(14) 0.0176(14) 0.0040(14)
C16 0.0216(16) 0.0273(18) 0.0139(15) 0.0010(13) 0.0123(14) -0.0063(14)
C17 0.0154(14) 0.0294(18) 0.0165(15) -0.0042(14) 0.0127(13) -0.0033(14)
C18 0.0234(16) 0.0271(18) 0.0129(16) -0.0015(14) 0.0117(15) 0.0047(14)
C21 0.0124(14) 0.0139(15) 0.0154(15) -0.0033(12) 0.0104(13) -0.0006(12)
C22 0.0184(15) 0.0285(18) 0.0116(15) 0.0012(14) 0.0070(14) -0.0066(14)
O1 0.0182(10) 0.0192(11) 0.0172(11) -0.0037(9) 0.0142(10) -0.0004(9)
C55 0.0131(13) 0.0157(15) 0.0160(15) 0.0011(13) 0.0096(13) -0.0026(13)
C45 0.0165(14) 0.0246(17) 0.0201(16) -0.0025(14) 0.0148(14) -0.0020(14)
C47 0.0149(15) 0.059(3) 0.0200(17) 0.0031(17) 0.0123(15) 0.0055(16)
C46 0.0181(15) 0.056(3) 0.0178(16) 0.0076(16) 0.0137(14) 0.0100(16)
C49 0.0155(14) 0.0213(16) 0.0149(14) 0.0005(13) 0.0118(13) 0.0008(13)
C50 0.0260(16) 0.0271(18) 0.0236(17) -0.0071(14) 0.0203(16) -0.0039(15)
C51 0.0290(17) 0.0223(17) 0.0274(18) -0.0035(14) 0.0230(17) -0.0051(15)
O1W 0.0312(14) 0.0331(16) 0.0296(15) -0.0055(12) 0.0076(13) 0.0093(12)
O2W 0.0569(19) 0.0389(17) 0.0437(19) -0.0090(14) 0.0322(17) -0.0224(14)
O3W 0.082(2) 0.0383(17) 0.100(3) -0.0188(19) 0.075(2) -0.0158(17)
Li1 0.024(3) 0.029(3) 0.020(3) -0.008(2) 0.015(3) -0.006(2)


#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Y1 O7 2.243(2) . ?
Y1 O8 2.278(2) . ?
Y1 O2 2.296(2) . ?
Y1 O1 2.333(2) . ?
Y1 O4 2.4138(18) . ?
Y1 O5 2.4301(18) . ?
Y1 O6 2.4522(17) . ?
Y1 O3 2.4564(18) . ?
Y1 C49 2.808(3) . ?
Y1 C45 2.809(3) . ?
Y1 Li1 3.392(5) . ?
O8 C13 1.262(3) . ?
O7 C13 1.255(3) 3_656 ?
C5 C14 1.391(4) 2_454 ?
C5 C18 1.395(4) . ?
C5 C21 1.491(4) . ?
O6 C49 1.260(3) . ?
O6 Li1 1.934(5) . ?
O5 C49 1.259(3) . ?
O3 C45 1.270(3) . ?
O3 Li1 1.913(6) 3 ?
O2 C21 1.251(3) . ?
O4 C45 1.253(3) . ?
C13 O7 1.255(3) 3_656 ?
C13 C55 1.501(4) . ?
C14 C16 1.379(4) . ?
C14 C5 1.391(4) 2_655 ?
C14 H14 0.9300 . ?
C15 C47 1.386(4) . ?
C15 C46 1.388(4) . ?
C15 C45 1.500(4) . ?
C16 C55 1.391(4) . ?
C16 H16 0.9300 . ?
C17 C51 1.385(4) . ?
C17 C50 1.388(4) . ?
C17 C49 1.495(4) . ?
C18 C22 1.376(4) 2_454 ?
C18 H18 0.9300 . ?
C21 O1 1.272(3) 3 ?
C22 C18 1.377(4) 2_655 ?
C22 C55 1.386(4) . ?
C22 H22 0.9300 . ?
O1 C21 1.272(3) 3 ?
O1 Li1 2.052(5) . ?
C47 C46 1.384(4) 3_655 ?
C47 H47 0.9300 . ?
C46 C47 1.384(4) 3_655 ?
C46 H46 0.9300 . ?
C50 C51 1.386(4) 3_556 ?
C50 H50 0.9300 . ?
C51 C50 1.386(4) 3_556 ?
C51 H51 0.9300 . ?
O1W H2W 0.891(17) . ?
O1W H1W 0.933(17) . ?
O2W Li1 1.896(6) . ?
O2W H3W 0.934(17) . ?
O2W H4W 0.923(17) . ?
O3W H5W 0.914(17) . ?
O3W H6W 0.923(17) . ?
Li1 O3 1.913(6) 3 ?

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
O7 Y1 O8 96.70(7) . . ?
O7 Y1 O2 153.62(7) . . ?
O8 Y1 O2 86.43(8) . . ?
O7 Y1 O1 91.23(8) . . ?
O8 Y1 O1 159.62(7) . . ?
O2 Y1 O1 94.77(7) . . ?
O7 Y1 O4 77.59(7) . . ?
O8 Y1 O4 77.80(7) . . ?
O2 Y1 O4 128.43(7) . . ?
O1 Y1 O4 85.67(7) . . ?
O7 Y1 O5 80.62(7) . . ?
O8 Y1 O5 78.75(7) . . ?
O2 Y1 O5 74.30(7) . . ?
O1 Y1 O5 121.19(6) . . ?
O4 Y1 O5 145.65(7) . . ?
O7 Y1 O6 80.61(7) . . ?
O8 Y1 O6 131.79(7) . . ?
O2 Y1 O6 77.94(7) . . ?
O1 Y1 O6 67.99(6) . . ?
O4 Y1 O6 145.24(7) . . ?
O5 Y1 O6 53.20(6) . . ?
O7 Y1 O3 129.68(7) . . ?
O8 Y1 O3 83.82(7) . . ?
O2 Y1 O3 76.67(7) . . ?
O1 Y1 O3 76.71(7) . . ?
O4 Y1 O3 53.20(7) . . ?
O5 Y1 O3 146.84(8) . . ?
O6 Y1 O3 134.06(7) . . ?
O7 Y1 C49 78.54(8) . . ?
O8 Y1 C49 105.32(8) . . ?
O2 Y1 C49 75.39(8) . . ?
O1 Y1 C49 94.63(7) . . ?
O4 Y1 C49 156.13(8) . . ?
O5 Y1 C49 26.59(7) . . ?
O6 Y1 C49 26.64(7) . . ?
O3 Y1 C49 149.89(7) . . ?
O7 Y1 C45 103.72(8) . . ?
O8 Y1 C45 78.47(8) . . ?
O2 Y1 C45 102.57(8) . . ?
O1 Y1 C45 81.43(7) . . ?
O4 Y1 C45 26.40(7) . . ?
O5 Y1 C45 157.15(8) . . ?
O6 Y1 C45 149.28(8) . . ?
O3 Y1 C45 26.86(7) . . ?
C49 Y1 C45 175.45(8) . . ?
O7 Y1 Li1 94.63(11) . . ?
O8 Y1 Li1 159.19(10) . . ?
O2 Y1 Li1 75.80(11) . . ?
O1 Y1 Li1 36.40(9) . . ?
O4 Y1 Li1 121.82(10) . . ?
O5 Y1 Li1 85.97(9) . . ?
O6 Y1 Li1 34.07(9) . . ?
O3 Y1 Li1 102.15(10) . . ?
C49 Y1 Li1 60.06(10) . . ?
C45 Y1 Li1 115.60(10) . . ?
C13 O8 Y1 136.71(19) . . ?
C13 O7 Y1 154.05(18) 3_656 . ?
C14 C5 C18 119.1(3) 2_454 . ?
C14 C5 C21 120.1(3) 2_454 . ?
C18 C5 C21 120.7(2) . . ?
C49 O6 Li1 159.1(2) . . ?
C49 O6 Y1 92.61(15) . . ?
Li1 O6 Y1 100.67(16) . . ?
C49 O5 Y1 93.68(16) . . ?
C45 O3 Li1 140.4(2) . 3 ?
C45 O3 Y1 92.23(17) . . ?
Li1 O3 Y1 126.54(17) 3 . ?
C21 O2 Y1 146.02(19) . . ?
C45 O4 Y1 94.67(16) . . ?
O7 C13 O8 123.7(3) 3_656 . ?
O7 C13 C55 118.8(3) 3_656 . ?
O8 C13 C55 117.4(3) . . ?
C16 C14 C5 120.2(3) . 2_655 ?
C16 C14 H14 119.9 . . ?
C5 C14 H14 119.9 2_655 . ?
C47 C15 C46 119.1(3) . . ?
C47 C15 C45 120.9(3) . . ?
C46 C15 C45 120.0(3) . . ?
C14 C16 C55 120.6(3) . . ?
C14 C16 H16 119.7 . . ?
C55 C16 H16 119.7 . . ?
C51 C17 C50 120.5(2) . . ?
C51 C17 C49 120.6(3) . . ?
C50 C17 C49 119.0(3) . . ?
C22 C18 C5 120.3(3) 2_454 . ?
C22 C18 H18 119.8 2_454 . ?
C5 C18 H18 119.8 . . ?
O2 C21 O1 122.8(2) . 3 ?
O2 C21 C5 118.8(2) . . ?
O1 C21 C5 118.4(2) 3 . ?
C18 C22 C55 120.6(3) 2_655 . ?
C18 C22 H22 119.7 2_655 . ?
C55 C22 H22 119.7 . . ?
C21 O1 Li1 116.1(2) 3 . ?
C21 O1 Y1 133.25(17) 3 . ?
Li1 O1 Y1 101.17(16) . . ?
C22 C55 C16 119.1(3) . . ?
C22 C55 C13 120.1(3) . . ?
C16 C55 C13 120.8(2) . . ?
O4 C45 O3 119.7(2) . . ?
O4 C45 C15 120.4(3) . . ?
O3 C45 C15 119.9(3) . . ?
O4 C45 Y1 58.93(13) . . ?
O3 C45 Y1 60.91(14) . . ?
C15 C45 Y1 174.6(2) . . ?
C46 C47 C15 120.6(3) 3_655 . ?
C46 C47 H47 119.7 3_655 . ?
C15 C47 H47 119.7 . . ?
C47 C46 C15 120.3(3) 3_655 . ?
C47 C46 H46 119.8 3_655 . ?
C15 C46 H46 119.8 . . ?
O5 C49 O6 120.4(2) . . ?
O5 C49 C17 119.9(3) . . ?
O6 C49 C17 119.7(2) . . ?
O5 C49 Y1 59.74(13) . . ?
O6 C49 Y1 60.75(13) . . ?
C17 C49 Y1 175.1(2) . . ?
C51 C50 C17 119.8(3) 3_556 . ?
C51 C50 H50 120.1 3_556 . ?
C17 C50 H50 120.1 . . ?
C17 C51 C50 119.8(3) . 3_556 ?
C17 C51 H51 120.1 . . ?
C50 C51 H51 120.1 3_556 . ?
H2W O1W H1W 105(2) . . ?
Li1 O2W H3W 126.4(18) . . ?
Li1 O2W H4W 122(2) . . ?
H3W O2W H4W 108(3) . . ?
H5W O3W H6W 100(2) . . ?
O2W Li1 O3 110.3(3) . 3 ?
O2W Li1 O6 118.6(3) . . ?
O3 Li1 O6 115.3(3) 3 . ?
O2W Li1 O1 123.7(3) . . ?
O3 Li1 O1 101.9(2) 3 . ?
O6 Li1 O1 84.3(2) . . ?
O2W Li1 Y1 147.6(3) . . ?
O3 Li1 Y1 101.9(2) 3 . ?
O6 Li1 Y1 45.26(12) . . ?
O1 Li1 Y1 42.42(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Y1 O8 C13 -9.1(3) . . . . ?
O2 Y1 O8 C13 144.6(3) . . . . ?
O1 Y1 O8 C13 -121.3(3) . . . . ?
O4 Y1 O8 C13 -84.8(3) . . . . ?
O5 Y1 O8 C13 69.9(3) . . . . ?
O6 Y1 O8 C13 74.3(3) . . . . ?
O3 Y1 O8 C13 -138.5(3) . . . . ?
C49 Y1 O8 C13 70.8(3) . . . . ?
C45 Y1 O8 C13 -111.8(3) . . . . ?
Li1 Y1 O8 C13 113.4(4) . . . . ?
O8 Y1 O7 C13 93.3(4) . . . 3_656 ?
O2 Y1 O7 C13 -2.2(5) . . . 3_656 ?
O1 Y1 O7 C13 -105.5(4) . . . 3_656 ?
O4 Y1 O7 C13 169.2(5) . . . 3_656 ?
O5 Y1 O7 C13 15.9(4) . . . 3_656 ?
O6 Y1 O7 C13 -38.0(4) . . . 3_656 ?
O3 Y1 O7 C13 -179.2(4) . . . 3_656 ?
C49 Y1 O7 C13 -11.0(4) . . . 3_656 ?
C45 Y1 O7 C13 173.0(4) . . . 3_656 ?
Li1 Y1 O7 C13 -69.2(5) . . . 3_656 ?
O7 Y1 O6 C49 83.15(18) . . . . ?
O8 Y1 O6 C49 -7.5(2) . . . . ?
O2 Y1 O6 C49 -81.41(17) . . . . ?
O1 Y1 O6 C49 178.33(19) . . . . ?
O4 Y1 O6 C49 134.81(17) . . . . ?
O5 Y1 O6 C49 -2.11(16) . . . . ?
O3 Y1 O6 C49 -139.07(17) . . . . ?
C45 Y1 O6 C49 -175.78(18) . . . . ?
Li1 Y1 O6 C49 -163.8(3) . . . . ?
O7 Y1 O6 Li1 -113.01(19) . . . . ?
O8 Y1 O6 Li1 156.38(19) . . . . ?
O2 Y1 O6 Li1 82.44(19) . . . . ?
O1 Y1 O6 Li1 -17.82(18) . . . . ?
O4 Y1 O6 Li1 -61.3(2) . . . . ?
O5 Y1 O6 Li1 161.7(2) . . . . ?
O3 Y1 O6 Li1 24.8(2) . . . . ?
C49 Y1 O6 Li1 163.8(3) . . . . ?
C45 Y1 O6 Li1 -11.9(3) . . . . ?
O7 Y1 O5 C49 -83.12(17) . . . . ?
O8 Y1 O5 C49 178.05(18) . . . . ?
O2 Y1 O5 C49 88.63(18) . . . . ?
O1 Y1 O5 C49 2.6(2) . . . . ?
O4 Y1 O5 C49 -134.23(18) . . . . ?
O6 Y1 O5 C49 2.12(16) . . . . ?
O3 Y1 O5 C49 118.39(18) . . . . ?
C45 Y1 O5 C49 173.8(2) . . . . ?
Li1 Y1 O5 C49 12.26(19) . . . . ?
O7 Y1 O3 C45 -17.0(2) . . . . ?
O8 Y1 O3 C45 76.62(18) . . . . ?
O2 Y1 O3 C45 164.40(18) . . . . ?
O1 Y1 O3 C45 -97.33(18) . . . . ?
O4 Y1 O3 C45 -2.75(17) . . . . ?
O5 Y1 O3 C45 134.99(17) . . . . ?
O6 Y1 O3 C45 -137.48(17) . . . . ?
C49 Y1 O3 C45 -173.32(18) . . . . ?
Li1 Y1 O3 C45 -123.59(19) . . . . ?
O7 Y1 O3 Li1 171.6(2) . . . 3 ?
O8 Y1 O3 Li1 -94.8(2) . . . 3 ?
O2 Y1 O3 Li1 -7.0(2) . . . 3 ?
O1 Y1 O3 Li1 91.2(2) . . . 3 ?
O4 Y1 O3 Li1 -174.2(3) . . . 3 ?
O5 Y1 O3 Li1 -36.4(3) . . . 3 ?
O6 Y1 O3 Li1 51.1(3) . . . 3 ?
C49 Y1 O3 Li1 15.2(3) . . . 3 ?
C45 Y1 O3 Li1 -171.4(3) . . . 3 ?
Li1 Y1 O3 Li1 65.0(3) . . . 3 ?
O7 Y1 O2 C21 -133.5(3) . . . . ?
O8 Y1 O2 C21 128.7(3) . . . . ?
O1 Y1 O2 C21 -30.9(3) . . . . ?
O4 Y1 O2 C21 57.3(4) . . . . ?
O5 Y1 O2 C21 -152.0(3) . . . . ?
O6 Y1 O2 C21 -97.2(3) . . . . ?
O3 Y1 O2 C21 44.2(3) . . . . ?
C49 Y1 O2 C21 -124.5(3) . . . . ?
C45 Y1 O2 C21 51.3(3) . . . . ?
Li1 Y1 O2 C21 -62.3(3) . . . . ?
O7 Y1 O4 C45 171.64(19) . . . . ?
O8 Y1 O4 C45 -88.59(19) . . . . ?
O2 Y1 O4 C45 -13.2(2) . . . . ?
O1 Y1 O4 C45 79.42(18) . . . . ?
O5 Y1 O4 C45 -136.52(18) . . . . ?
O6 Y1 O4 C45 119.24(19) . . . . ?
O3 Y1 O4 C45 2.80(17) . . . . ?
C49 Y1 O4 C45 171.1(2) . . . . ?
Li1 Y1 O4 C45 83.9(2) . . . . ?
Y1 O8 C13 O7 -20.4(4) . . . 3_656 ?
Y1 O8 C13 C55 159.72(19) . . . . ?
C5 C14 C16 C55 -1.7(5) 2_655 . . . ?
C14 C5 C18 C22 0.9(5) 2_454 . . 2_454 ?
C21 C5 C18 C22 -179.9(3) . . . 2_454 ?
Y1 O2 C21 O1 -18.7(5) . . . 3 ?
Y1 O2 C21 C5 163.4(2) . . . . ?
C14 C5 C21 O2 -8.7(4) 2_454 . . . ?
C18 C5 C21 O2 172.2(3) . . . . ?
C14 C5 C21 O1 173.3(3) 2_454 . . 3 ?
C18 C5 C21 O1 -5.8(4) . . . 3 ?
O7 Y1 O1 C21 -120.5(2) . . . 3 ?
O8 Y1 O1 C21 -7.4(4) . . . 3 ?
O2 Y1 O1 C21 85.2(2) . . . 3 ?
O4 Y1 O1 C21 -43.1(2) . . . 3 ?
O5 Y1 O1 C21 159.7(2) . . . 3 ?
O6 Y1 O1 C21 160.1(3) . . . 3 ?
O3 Y1 O1 C21 10.1(2) . . . 3 ?
C49 Y1 O1 C21 160.8(2) . . . 3 ?
C45 Y1 O1 C21 -16.9(2) . . . 3 ?
Li1 Y1 O1 C21 143.3(3) . . . 3 ?
O7 Y1 O1 Li1 96.14(18) . . . . ?
O8 Y1 O1 Li1 -150.7(2) . . . . ?
O2 Y1 O1 Li1 -58.15(18) . . . . ?
O4 Y1 O1 Li1 173.60(18) . . . . ?
O5 Y1 O1 Li1 16.37(19) . . . . ?
O6 Y1 O1 Li1 16.79(17) . . . . ?
O3 Y1 O1 Li1 -133.23(18) . . . . ?
C49 Y1 O1 Li1 17.54(18) . . . . ?
C45 Y1 O1 Li1 -160.17(18) . . . . ?
C18 C22 C55 C16 -0.9(5) 2_655 . . . ?
C18 C22 C55 C13 -179.0(3) 2_655 . . . ?
C14 C16 C55 C22 1.4(5) . . . . ?
C14 C16 C55 C13 179.6(3) . . . . ?
O7 C13 C55 C22 160.8(3) 3_656 . . . ?
O8 C13 C55 C22 -19.3(4) . . . . ?
O7 C13 C55 C16 -17.3(4) 3_656 . . . ?
O8 C13 C55 C16 162.5(3) . . . . ?
Y1 O4 C45 O3 -5.0(3) . . . . ?
Y1 O4 C45 C15 173.8(2) . . . . ?
Li1 O3 C45 O4 174.1(3) 3 . . . ?
Y1 O3 C45 O4 4.9(3) . . . . ?
Li1 O3 C45 C15 -4.7(5) 3 . . . ?
Y1 O3 C45 C15 -173.9(2) . . . . ?
Li1 O3 C45 Y1 169.2(4) 3 . . . ?
C47 C15 C45 O4 156.1(3) . . . . ?
C46 C15 C45 O4 -24.0(5) . . . . ?
C47 C15 C45 O3 -25.1(5) . . . . ?
C46 C15 C45 O3 154.7(3) . . . . ?
O7 Y1 C45 O4 -8.40(19) . . . . ?
O8 Y1 C45 O4 85.77(18) . . . . ?
O2 Y1 C45 O4 169.41(18) . . . . ?
O1 Y1 C45 O4 -97.58(18) . . . . ?
O5 Y1 C45 O4 90.1(3) . . . . ?
O6 Y1 C45 O4 -103.1(2) . . . . ?
O3 Y1 C45 O4 -175.0(3) . . . . ?
Li1 Y1 C45 O4 -110.5(2) . . . . ?
O7 Y1 C45 O3 166.64(16) . . . . ?
O8 Y1 C45 O3 -99.19(18) . . . . ?
O2 Y1 C45 O3 -15.55(18) . . . . ?
O1 Y1 C45 O3 77.46(17) . . . . ?
O4 Y1 C45 O3 175.0(3) . . . . ?
O5 Y1 C45 O3 -94.9(3) . . . . ?
O6 Y1 C45 O3 71.9(2) . . . . ?
Li1 Y1 C45 O3 64.6(2) . . . . ?
C46 C15 C47 C46 -0.8(6) . . . 3_655 ?
C45 C15 C47 C46 179.1(3) . . . 3_655 ?
C47 C15 C46 C47 0.8(6) . . . 3_655 ?
C45 C15 C46 C47 -179.1(3) . . . 3_655 ?
Y1 O5 C49 O6 -3.8(3) . . . . ?
Y1 O5 C49 C17 174.3(2) . . . . ?
Li1 O6 C49 O5 -126.0(6) . . . . ?
Y1 O6 C49 O5 3.8(3) . . . . ?
Li1 O6 C49 C17 55.8(8) . . . . ?
Y1 O6 C49 C17 -174.4(2) . . . . ?
Li1 O6 C49 Y1 -129.8(7) . . . . ?
C51 C17 C49 O5 36.3(4) . . . . ?
C50 C17 C49 O5 -142.1(3) . . . . ?
C51 C17 C49 O6 -145.6(3) . . . . ?
C50 C17 C49 O6 36.1(4) . . . . ?
O7 Y1 C49 O5 91.91(17) . . . . ?
O8 Y1 C49 O5 -1.98(18) . . . . ?
O2 Y1 C49 O5 -84.04(17) . . . . ?
O1 Y1 C49 O5 -177.77(17) . . . . ?
O4 Y1 C49 O5 92.5(3) . . . . ?
O6 Y1 C49 O5 -176.2(3) . . . . ?
O3 Y1 C49 O5 -106.4(2) . . . . ?
Li1 Y1 C49 O5 -165.9(2) . . . . ?
O7 Y1 C49 O6 -91.87(18) . . . . ?
O8 Y1 C49 O6 174.24(16) . . . . ?
O2 Y1 C49 O6 92.18(17) . . . . ?
O1 Y1 C49 O6 -1.55(17) . . . . ?
O4 Y1 C49 O6 -91.3(3) . . . . ?
O5 Y1 C49 O6 176.2(3) . . . . ?
O3 Y1 C49 O6 69.8(2) . . . . ?
Li1 Y1 C49 O6 10.36(18) . . . . ?
C51 C17 C50 C51 -0.9(5) . . . 3_556 ?
C49 C17 C50 C51 177.4(3) . . . 3_556 ?
C50 C17 C51 C50 0.9(5) . . . 3_556 ?
C49 C17 C51 C50 -177.4(3) . . . 3_556 ?
C49 O6 Li1 O2W -86.9(8) . . . . ?
Y1 O6 Li1 O2W 144.5(3) . . . . ?
C49 O6 Li1 O3 47.1(8) . . . 3 ?
Y1 O6 Li1 O3 -81.5(2) . . . 3 ?
C49 O6 Li1 O1 147.6(6) . . . . ?
Y1 O6 Li1 O1 18.91(19) . . . . ?
C49 O6 Li1 Y1 128.7(7) . . . . ?
C21 O1 Li1 O2W 68.3(4) 3 . . . ?
Y1 O1 Li1 O2W -140.7(3) . . . . ?
C21 O1 Li1 O3 -56.2(3) 3 . . 3 ?
Y1 O1 Li1 O3 94.8(2) . . . 3 ?
C21 O1 Li1 O6 -171.0(2) 3 . . . ?
Y1 O1 Li1 O6 -20.0(2) . . . . ?
C21 O1 Li1 Y1 -151.0(3) 3 . . . ?
O7 Y1 Li1 O2W -6.6(4) . . . . ?
O8 Y1 Li1 O2W -129.5(4) . . . . ?
O2 Y1 Li1 O2W -161.7(4) . . . . ?
O1 Y1 Li1 O2W 79.1(4) . . . . ?
O4 Y1 Li1 O2W 71.6(4) . . . . ?
O5 Y1 Li1 O2W -86.9(4) . . . . ?
O6 Y1 Li1 O2W -72.3(4) . . . . ?
O3 Y1 Li1 O2W 125.6(4) . . . . ?
C49 Y1 Li1 O2W -80.6(4) . . . . ?
C45 Y1 Li1 O2W 101.0(4) . . . . ?
O7 Y1 Li1 O3 179.63(18) . . . 3 ?
O8 Y1 Li1 O3 56.8(4) . . . 3 ?
O2 Y1 Li1 O3 24.59(17) . . . 3 ?
O1 Y1 Li1 O3 -94.6(2) . . . 3 ?
O4 Y1 Li1 O3 -102.10(19) . . . 3 ?
O5 Y1 Li1 O3 99.40(19) . . . 3 ?
O6 Y1 Li1 O3 114.0(3) . . . 3 ?
O3 Y1 Li1 O3 -48.1(2) . . . 3 ?
C49 Y1 Li1 O3 105.7(2) . . . 3 ?
C45 Y1 Li1 O3 -72.8(2) . . . 3 ?
O7 Y1 Li1 O6 65.66(17) . . . . ?
O8 Y1 Li1 O6 -57.2(4) . . . . ?
O2 Y1 Li1 O6 -89.38(17) . . . . ?
O1 Y1 Li1 O6 151.4(3) . . . . ?
O4 Y1 Li1 O6 143.92(14) . . . . ?
O5 Y1 Li1 O6 -14.57(17) . . . . ?
O3 Y1 Li1 O6 -162.06(15) . . . . ?
C49 Y1 Li1 O6 -8.28(14) . . . . ?
C45 Y1 Li1 O6 173.27(14) . . . . ?
O7 Y1 Li1 O1 -85.78(16) . . . . ?
O8 Y1 Li1 O1 151.4(2) . . . . ?
O2 Y1 Li1 O1 119.18(16) . . . . ?
O4 Y1 Li1 O1 -7.5(2) . . . . ?
O5 Y1 Li1 O1 -166.01(16) . . . . ?
O6 Y1 Li1 O1 -151.4(3) . . . . ?
O3 Y1 Li1 O1 46.50(17) . . . . ?
C49 Y1 Li1 O1 -159.7(2) . . . . ?
C45 Y1 Li1 O1 21.8(2) . . . . ?

# END of CIF


_database_code_depnum_ccdc_archive 'CCDC 915457'