#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:38:45 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178435 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/56/4025672.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_4025672
loop_
_publ_author_name
'Kristopher J. Kolonko'
'Ilia A. Guzei'
'Hans J. Reich'
_publ_contact_author_address
;
Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI  53706
USA
;
_publ_contact_author_email       iguzei@chem.wisc.edu
_publ_contact_author_fax         608-262-0381
_publ_contact_author_name
;
Guzei, Ilia A. 
;
_publ_contact_author_phone       608-263-4694
_publ_section_title
;
 Structure and Dynamics of α-Aryl Amide and Ketone Enolates: THF, PMDTA,
 TMTAN, HMPA, and Crypt-Solvated Lithium Enolates, and Comparison with
 Phosphazenium Analogues
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6163
_journal_page_last               6172
_journal_paper_doi               10.1021/jo100970r
_journal_volume                  75
_journal_year                    2010
_chemical_formula_sum            'C52 H68 F2 Li2 O8'
_chemical_formula_weight         872.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.541(2)
_cell_angle_beta                 103.269(2)
_cell_angle_gamma                105.102(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0232(4)
_cell_length_b                   13.2311(5)
_cell_length_c                   19.1945(7)
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      56.66
_cell_measurement_theta_min      2.39
_cell_volume                     2371.91(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0132
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36753
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         72.06
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.7800
_exptl_absorpt_correction_T_min  0.7517
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.568
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         8758
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0562
_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)+(0.0554P)²+1.8090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1400
_reflns_number_gt                8207
_reflns_number_total             8758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo100970r_si_006.cif
_cod_data_source_block           reich14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4025672
loop_
_symmetry_equiv_pos_as_xyz
'x, y, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.11773(19) -0.16911(14) 0.06549(8) 0.0538(4) Uani 1 1 d . A .
O3 O 0.30013(15) 0.05531(14) 0.09110(8) 0.0500(4) Uani 1 1 d . A .
F1 F 0.29702(14) 0.51615(10) 0.17053(9) 0.0599(4) Uani 1 1 d D . .
O1 O -0.04513(14) 0.01786(11) 0.05961(6) 0.0340(3) Uani 1 1 d D . .
C1 C 0.1167(2) 0.23844(17) 0.11478(11) 0.0410(5) Uani 1 1 d D . .
H1 H 0.1179 0.1827 0.0815 0.049 Uiso 1 1 calc R . .
C2 C 0.2088(2) 0.33817(18) 0.11824(12) 0.0443(5) Uani 1 1 d D . .
H2 H 0.2727 0.3507 0.0880 0.053 Uiso 1 1 calc R . .
C3 C 0.2059(2) 0.41875(16) 0.16639(12) 0.0410(5) Uani 1 1 d D . .
C4 C 0.1165(2) 0.40226(17) 0.21125(13) 0.0462(5) Uani 1 1 d D . .
H4 H 0.1164 0.4586 0.2444 0.055 Uiso 1 1 calc R . .
C5 C 0.0262(2) 0.30217(17) 0.20757(11) 0.0414(5) Uani 1 1 d D . .
H5 H -0.0352 0.2905 0.2391 0.050 Uiso 1 1 calc R . .
C6 C 0.02228(19) 0.21769(15) 0.15897(10) 0.0334(4) Uani 1 1 d D . .
C7 C -0.0801(2) 0.11472(16) 0.15781(9) 0.0343(4) Uani 1 1 d D . .
H7 H -0.1318 0.1101 0.1938 0.041 Uiso 1 1 calc R . .
C8 C -0.10910(19) 0.02554(15) 0.11128(9) 0.0315(4) Uani 1 1 d D . .
C9 C -0.22226(19) -0.07220(15) 0.11639(9) 0.0317(4) Uani 1 1 d D . .
C10 C -0.3227(2) -0.07271(15) 0.15684(9) 0.0334(4) Uani 1 1 d D . .
H10 H -0.3185 -0.0093 0.1844 0.040 Uiso 1 1 calc R . .
C11 C -0.4281(2) -0.16458(16) 0.15719(10) 0.0355(4) Uani 1 1 d D . .
H11 H -0.4952 -0.1633 0.1848 0.043 Uiso 1 1 calc R . .
C12 C -0.4362(2) -0.25790(16) 0.11769(10) 0.0379(4) Uani 1 1 d D . .
H12 H -0.5081 -0.3208 0.1181 0.045 Uiso 1 1 calc R . .
C13 C -0.3379(2) -0.25835(17) 0.07765(11) 0.0412(5) Uani 1 1 d D . .
H13 H -0.3424 -0.3221 0.0504 0.049 Uiso 1 1 calc R . .
C14 C -0.2334(2) -0.16709(16) 0.07684(11) 0.0388(4) Uani 1 1 d D . .
H14 H -0.1675 -0.1692 0.0486 0.047 Uiso 1 1 calc R . .
C15 C 0.1724(2) -0.24112(19) 0.03056(11) 0.0452(5) Uani 1 1 d . A .
H15A H 0.2780 -0.2159 0.0415 0.054 Uiso 1 1 calc R . .
H15B H 0.1329 -0.2501 -0.0224 0.054 Uiso 1 1 calc R . .
C16 C 0.1254(3) -0.3427(2) 0.06039(14) 0.0621(7) Uani 1 1 d . . .
H16A H 0.1849 -0.3901 0.0543 0.075 Uiso 0.791(6) 1 calc PR A 1
H16B H 0.0236 -0.3800 0.0379 0.075 Uiso 0.791(6) 1 calc PR A 1
H16C H 0.2068 -0.3722 0.0770 0.075 Uiso 0.209(6) 1 calc PR A 2
H16D H 0.0497 -0.3954 0.0235 0.075 Uiso 0.209(6) 1 calc PR A 2
C17 C 0.1503(4) -0.3007(2) 0.14060(16) 0.0486(8) Uani 0.791(6) 1 d P A 1
H17A H 0.0853 -0.3489 0.1638 0.058 Uiso 0.791(6) 1 calc PR A 1
H17B H 0.2504 -0.2913 0.1677 0.058 Uiso 0.791(6) 1 calc PR A 1
C17A C 0.0647(16) -0.3116(10) 0.1276(6) 0.0486(8) Uani 0.209(6) 1 d P A 2
H17C H -0.0410 -0.3357 0.1155 0.058 Uiso 0.209(6) 1 calc PR A 2
H17D H 0.1039 -0.3411 0.1713 0.058 Uiso 0.209(6) 1 calc PR A 2
C18 C 0.1175(3) -0.1977(2) 0.13668(13) 0.0592(7) Uani 1 1 d . . .
H18A H 0.0228 -0.2035 0.1460 0.071 Uiso 0.791(6) 1 calc PR A 1
H18B H 0.1903 -0.1430 0.1735 0.071 Uiso 0.791(6) 1 calc PR A 1
H18C H 0.0545 -0.1654 0.1577 0.071 Uiso 0.209(6) 1 calc PR A 2
H18D H 0.2153 -0.1736 0.1690 0.071 Uiso 0.209(6) 1 calc PR A 2
C19 C 0.3585(3) 0.0892(2) 0.16709(12) 0.0580(6) Uani 1 1 d . . .
H19A H 0.3676 0.0280 0.1931 0.070 Uiso 1 1 calc R . .
H19B H 0.2956 0.1235 0.1866 0.070 Uiso 1 1 calc R . .
C20 C 0.5020(3) 0.1656(2) 0.17593(15) 0.0629(7) Uani 1 1 d . . .
H20A H 0.5752 0.1477 0.2133 0.075 Uiso 1 1 calc R . .
H20B H 0.5003 0.2385 0.1898 0.075 Uiso 1 1 calc R . .
C21 C 0.5331(3) 0.1550(2) 0.10247(15) 0.0577(6) Uani 1 1 d . . .
H21A H 0.5248 0.2172 0.0775 0.069 Uiso 1 1 calc R . .
H21B H 0.6301 0.1471 0.1070 0.069 Uiso 1 1 calc R . .
C22 C 0.4206(2) 0.0569(2) 0.06280(11) 0.0462(5) Uani 1 1 d . . .
H22A H 0.3969 0.0603 0.0102 0.055 Uiso 1 1 calc R . .
H22B H 0.4531 -0.0067 0.0721 0.055 Uiso 1 1 calc R . .
Li1 Li 0.1052(4) -0.0284(3) 0.03965(17) 0.0382(7) Uani 1 1 d . . .
O6 O 0.68141(14) 0.97131(10) 0.40839(7) 0.0334(3) Uani 1 1 d . B .
F2 F -0.17537(15) 0.62252(12) 0.33517(9) 0.0426(5) Uani 0.756(3) 1 d PD B 1
O4 O 0.4067(4) 1.0276(3) 0.44311(19) 0.0229(6) Uani 0.756(3) 1 d PD . 1
C23 C 0.1347(4) 0.8481(3) 0.3975(2) 0.0297(9) Uani 0.756(3) 1 d PD B 1
H23 H 0.2194 0.8698 0.4357 0.036 Uiso 0.756(3) 1 calc PR B 1
C24 C 0.0345(9) 0.7525(6) 0.3971(5) 0.037(3) Uani 0.756(3) 1 d PD B 1
H24 H 0.0457 0.7121 0.4362 0.044 Uiso 0.756(3) 1 calc PR B 1
C25 C -0.0814(6) 0.7188(6) 0.3381(3) 0.0305(15) Uani 0.756(3) 1 d PD B 1
C26 C -0.1074(4) 0.7791(3) 0.28362(16) 0.0327(7) Uani 0.756(3) 1 d PD B 1
H26 H -0.1905 0.7546 0.2446 0.039 Uiso 0.756(3) 1 calc PR B 1
C27 C -0.0104(4) 0.8761(3) 0.28669(15) 0.0288(6) Uani 0.756(3) 1 d PD B 1
H27 H -0.0287 0.9186 0.2495 0.035 Uiso 0.756(3) 1 calc PR B 1
C28 C 0.1146(3) 0.9137(2) 0.34308(18) 0.0251(6) Uani 0.756(3) 1 d PD B 1
C29 C 0.2125(2) 1.01649(19) 0.34165(11) 0.0268(5) Uani 0.756(3) 1 d PD B 1
H29 H 0.1816 1.0542 0.3035 0.032 Uiso 0.756(3) 1 calc PR B 1
C30 C 0.3426(2) 1.06550(19) 0.38794(11) 0.0241(5) Uani 0.756(3) 1 d PD B 1
C31 C 0.4267(3) 1.1712(2) 0.37481(14) 0.0266(6) Uani 0.756(3) 1 d PD B 1
C32 C 0.3647(3) 1.2398(3) 0.33413(16) 0.0293(6) Uani 0.756(3) 1 d PD B 1
H32 H 0.2643 1.2197 0.3139 0.035 Uiso 0.756(3) 1 calc PR B 1
C33 C 0.4462(4) 1.3350(3) 0.32304(18) 0.0367(9) Uani 0.756(3) 1 d PD B 1
H33 H 0.4022 1.3803 0.2955 0.044 Uiso 0.756(3) 1 calc PR B 1
C34 C 0.5926(7) 1.3654(5) 0.3519(5) 0.0407(17) Uani 0.756(3) 1 d PD B 1
H34 H 0.6492 1.4313 0.3441 0.049 Uiso 0.756(3) 1 calc PR B 1
C35 C 0.6564(7) 1.2996(5) 0.3922(4) 0.0340(14) Uani 0.756(3) 1 d PD B 1
H35 H 0.7570 1.3197 0.4117 0.041 Uiso 0.756(3) 1 calc PR B 1
C36 C 0.5731(4) 1.2047(3) 0.40380(18) 0.0296(7) Uani 0.756(3) 1 d PD B 1
H36 H 0.6176 1.1609 0.4327 0.036 Uiso 0.756(3) 1 calc PR B 1
O5 O 0.44142(13) 0.78322(10) 0.41786(7) 0.0323(3) Uani 1 1 d D B .
C37 C 0.3928(2) 0.76149(16) 0.34037(10) 0.0367(4) Uani 1 1 d D B .
H37A H 0.3976 0.8278 0.3186 0.044 Uiso 1 1 calc R . .
H37B H 0.2931 0.7157 0.3254 0.044 Uiso 1 1 calc R . .
C38 C 0.4935(3) 0.7057(2) 0.31755(12) 0.0521(6) Uani 1 1 d D . .
H38A H 0.4462 0.6583 0.2716 0.063 Uiso 0.832(6) 1 calc PR C 1
H38B H 0.5807 0.7571 0.3119 0.063 Uiso 0.832(6) 1 calc PR C 1
H38C H 0.4384 0.6360 0.2897 0.063 Uiso 0.168(6) 1 calc PR C 2
H38D H 0.5462 0.7481 0.2865 0.063 Uiso 0.168(6) 1 calc PR C 2
C40 C 0.5324(2) 0.71761(17) 0.44402(11) 0.0406(5) Uani 1 1 d D . .
H40A H 0.4969 0.6764 0.4807 0.049 Uiso 0.832(6) 1 calc PR C 1
H40B H 0.6314 0.7617 0.4662 0.049 Uiso 0.832(6) 1 calc PR C 1
H40C H 0.4773 0.6522 0.4584 0.049 Uiso 0.168(6) 1 calc PR C 2
H40D H 0.6118 0.7559 0.4858 0.049 Uiso 0.168(6) 1 calc PR C 2
C39 C 0.5280(3) 0.6442(2) 0.37888(15) 0.0431(7) Uani 0.832(6) 1 d PD C 1
H39A H 0.6214 0.6299 0.3827 0.052 Uiso 0.832(6) 1 calc PR C 1
H39B H 0.4531 0.5764 0.3733 0.052 Uiso 0.832(6) 1 calc PR C 1
C39A C 0.5887(16) 0.6928(13) 0.3788(6) 0.0431(7) Uani 0.168(6) 1 d PD C 2
H39C H 0.6848 0.7414 0.3834 0.052 Uiso 0.168(6) 1 calc PR C 2
H39D H 0.5956 0.6195 0.3759 0.052 Uiso 0.168(6) 1 calc PR C 2
C41 C 0.8285(2) 0.97919(16) 0.44103(11) 0.0377(4) Uani 1 1 d . . .
H41A H 0.8551 0.9177 0.4226 0.045 Uiso 1 1 calc R . .
H41B H 0.8466 0.9833 0.4942 0.045 Uiso 1 1 calc R . .
C42 C 0.9110(2) 1.08012(17) 0.41940(11) 0.0406(5) Uani 1 1 d . . .
H42A H 1.0078 1.0772 0.4174 0.049 Uiso 1 1 calc R . .
H42B H 0.9198 1.1421 0.4536 0.049 Uiso 1 1 calc R . .
C43 C 0.8206(2) 1.08464(17) 0.34472(11) 0.0410(5) Uani 1 1 d . . .
H43A H 0.8660 1.0670 0.3067 0.049 Uiso 1 1 calc R . .
H43B H 0.8072 1.1558 0.3407 0.049 Uiso 1 1 calc R . .
C44 C 0.6782(2) 1.00254(17) 0.33808(10) 0.0414(5) Uani 1 1 d . . .
H44A H 0.5979 1.0332 0.3218 0.050 Uiso 1 1 calc R . .
H44B H 0.6663 0.9410 0.3028 0.050 Uiso 1 1 calc R . .
Li2 Li 0.5251(3) 0.9347(2) 0.45703(15) 0.0299(6) Uani 1 1 d . . .
O7 O 0.01867(15) 0.36940(12) 0.45019(9) 0.0494(4) Uani 1 1 d . . .
C45 C 0.1476(2) 0.34189(17) 0.45436(14) 0.0466(5) Uani 1 1 d . . .
H45A H 0.1391 0.2939 0.4109 0.056 Uiso 1 1 calc R . .
H45B H 0.1710 0.3063 0.4975 0.056 Uiso 1 1 calc R . .
C46 C 0.2614(2) 0.44454(18) 0.45926(14) 0.0493(5) Uani 1 1 d . . .
H46A H 0.3340 0.4343 0.4343 0.059 Uiso 1 1 calc R . .
H46B H 0.3096 0.4740 0.5102 0.059 Uiso 1 1 calc R . .
C47 C 0.1801(3) 0.5161(2) 0.42212(15) 0.0564(6) Uani 1 1 d . . .
H47A H 0.2031 0.5841 0.4531 0.068 Uiso 1 1 calc R . .
H47B H 0.2041 0.5302 0.3758 0.068 Uiso 1 1 calc R . .
C48 C 0.0241(2) 0.45674(18) 0.40953(12) 0.0438(5) Uani 1 1 d . . .
H48A H -0.0289 0.5031 0.4259 0.053 Uiso 1 1 calc R . .
H48B H -0.0192 0.4314 0.3575 0.053 Uiso 1 1 calc R . .
O8 O 0.55192(17) 0.45563(14) 0.08977(8) 0.0547(4) Uani 1 1 d D D .
C49 C 0.6157(3) 0.4779(2) 0.16640(11) 0.0484(5) Uani 1 1 d D D .
H49A H 0.5567 0.4299 0.1924 0.058 Uiso 1 1 calc R . .
H49B H 0.6233 0.5516 0.1840 0.058 Uiso 1 1 calc R . .
C50 C 0.7610(3) 0.4613(2) 0.17888(13) 0.0615(7) Uani 1 1 d D . .
H50A H 0.7582 0.3873 0.1856 0.074 Uiso 0.669(5) 1 calc PR D 1
H50B H 0.8297 0.5093 0.2208 0.074 Uiso 0.669(5) 1 calc PR D 1
H50C H 0.8344 0.5280 0.2020 0.074 Uiso 0.331(5) 1 calc PR D 2
H50D H 0.7684 0.4072 0.2118 0.074 Uiso 0.331(5) 1 calc PR D 2
C52 C 0.6604(3) 0.4498(2) 0.05436(12) 0.0489(5) Uani 1 1 d D . .
H52A H 0.6575 0.4935 0.0143 0.059 Uiso 0.669(5) 1 calc PR D 1
H52B H 0.6467 0.3759 0.0344 0.059 Uiso 0.669(5) 1 calc PR D 1
H52C H 0.6948 0.5173 0.0357 0.059 Uiso 0.331(5) 1 calc PR D 2
H52D H 0.6216 0.3928 0.0131 0.059 Uiso 0.331(5) 1 calc PR D 2
C51 C 0.7957(4) 0.4891(4) 0.10817(19) 0.0492(9) Uani 0.669(5) 1 d PD D 1
H51A H 0.8343 0.5664 0.1100 0.059 Uiso 0.669(5) 1 calc PR D 1
H51B H 0.8666 0.4546 0.0975 0.059 Uiso 0.669(5) 1 calc PR D 1
C51A C 0.7867(8) 0.4269(8) 0.1099(4) 0.0492(9) Uani 0.331(5) 1 d PD D 2
H51C H 0.7814 0.3509 0.1050 0.059 Uiso 0.331(5) 1 calc PR D 2
H51D H 0.8806 0.4685 0.1046 0.059 Uiso 0.331(5) 1 calc PR D 2
F2A F 0.7023(5) 1.4703(4) 0.3496(3) 0.0469(15) Uiso 0.244(3) 1 d PD B 2
O4A O 0.3872(13) 1.0057(9) 0.4397(7) 0.025(3) Uiso 0.244(3) 1 d PD . 2
C23A C 0.5365(13) 1.2148(11) 0.3966(8) 0.043(4) Uiso 0.244(3) 1 d PD B 2
H23A H 0.5625 1.1631 0.4248 0.051 Uiso 0.244(3) 1 calc PR B 2
C24A C 0.641(2) 1.3083(16) 0.3949(16) 0.035(7) Uiso 0.244(3) 1 d PD B 2
H24A H 0.7370 1.3211 0.4228 0.042 Uiso 0.244(3) 1 calc PR B 2
C25A C 0.6029(13) 1.3810(12) 0.3521(12) 0.017(3) Uiso 0.244(3) 1 d PD B 2
C26A C 0.4610(11) 1.3671(8) 0.3168(7) 0.029(3) Uiso 0.244(3) 1 d PD B 2
H26A H 0.4342 1.4214 0.2918 0.035 Uiso 0.244(3) 1 calc PR B 2
C27A C 0.3589(12) 1.2755(8) 0.3177(5) 0.033(2) Uiso 0.244(3) 1 d PD B 2
H27A H 0.2629 1.2657 0.2912 0.040 Uiso 0.244(3) 1 calc PR B 2
C28A C 0.3937(10) 1.1966(8) 0.3570(5) 0.025(2) Uiso 0.244(3) 1 d PD B 2
C29A C 0.2786(8) 1.0993(5) 0.3517(4) 0.0322(18) Uiso 0.244(3) 1 d PD B 2
H29A H 0.1899 1.0955 0.3191 0.039 Uiso 0.244(3) 1 calc PR B 2
C30A C 0.2818(9) 1.0151(6) 0.3865(4) 0.0327(19) Uiso 0.244(3) 1 d PD B 2
C31A C 0.1551(10) 0.9204(7) 0.3680(5) 0.029(3) Uiso 0.244(3) 1 d PD B 2
C32A C 0.0465(12) 0.8973(7) 0.3052(6) 0.029(2) Uiso 0.244(3) 1 d PD B 2
H32A H 0.0504 0.9473 0.2717 0.035 Uiso 0.244(3) 1 calc PR B 2
C33A C -0.0659(13) 0.8082(11) 0.2878(7) 0.036(3) Uiso 0.244(3) 1 d PD B 2
H33A H -0.1391 0.7977 0.2445 0.043 Uiso 0.244(3) 1 calc PR B 2
C34A C -0.070(3) 0.7328(18) 0.3356(13) 0.043(7) Uiso 0.244(3) 1 d PD B 2
H34A H -0.1494 0.6716 0.3273 0.052 Uiso 0.244(3) 1 calc PR B 2
C35A C 0.045(3) 0.7498(14) 0.3956(12) 0.016(5) Uiso 0.244(3) 1 d PD B 2
H35A H 0.0525 0.6941 0.4238 0.019 Uiso 0.244(3) 1 calc PR B 2
C36A C 0.1491(15) 0.8471(10) 0.4156(7) 0.030(4) Uiso 0.244(3) 1 d PD B 2
H36A H 0.2154 0.8623 0.4617 0.036 Uiso 0.244(3) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 O2 C18 107.38(16) . . ?
C15 O2 Li1 127.49(16) . . ?
C18 O2 Li1 122.19(17) . . ?
C22 O3 C19 105.23(16) . . ?
C22 O3 Li1 122.07(16) . . ?
C19 O3 Li1 128.76(17) . . ?
C8 O1 Li1 141.06(15) . . ?
C8 O1 Li1 129.99(15) . 2 ?
Li1 O1 Li1 87.99(14) . 2 ?
C2 C1 C6 121.80(19) . . ?
C2 C1 H1 119.1 . . ?
C6 C1 H1 119.1 . . ?
C3 C2 C1 118.8(2) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
F1 C3 C4 119.39(19) . . ?
F1 C3 C2 118.9(2) . . ?
C4 C3 C2 121.7(2) . . ?
C3 C4 C5 118.86(19) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 122.2(2) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 116.72(19) . . ?
C5 C6 C7 118.18(17) . . ?
C1 C6 C7 125.11(17) . . ?
C8 C7 C6 127.54(17) . . ?
C8 C7 H7 116.2 . . ?
C6 C7 H7 116.2 . . ?
O1 C8 C7 123.99(18) . . ?
O1 C8 C9 115.75(16) . . ?
C7 C8 C9 120.25(16) . . ?
C14 C9 C10 117.21(18) . . ?
C14 C9 C8 119.09(16) . . ?
C10 C9 C8 123.64(17) . . ?
C11 C10 C9 120.99(18) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C10 120.55(18) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C13 C12 C11 118.97(19) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C14 C13 C12 120.69(19) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C9 121.58(18) . . ?
C13 C14 H14 119.2 . . ?
C9 C14 H14 119.2 . . ?
O2 C15 C16 104.88(18) . . ?
O2 C15 H15A 110.8 . . ?
C16 C15 H15A 110.8 . . ?
O2 C15 H15B 110.8 . . ?
C16 C15 H15B 110.8 . . ?
H15A C15 H15B 108.8 . . ?
C15 C16 C17 100.3(2) . . ?
C15 C16 C17A 104.8(5) . . ?
C17 C16 C17A 29.4(5) . . ?
C15 C16 H16A 111.7 . . ?
C17 C16 H16A 111.7 . . ?
C17A C16 H16A 132.0 . . ?
C15 C16 H16B 111.7 . . ?
C17 C16 H16B 111.7 . . ?
C17A C16 H16B 83.4 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 110.8 . . ?
C17 C16 H16C 86.1 . . ?
C17A C16 H16C 110.8 . . ?
H16A C16 H16C 26.8 . . ?
H16B C16 H16C 129.3 . . ?
C15 C16 H16D 110.8 . . ?
C17 C16 H16D 136.7 . . ?
C17A C16 H16D 110.8 . . ?
H16A C16 H16D 84.4 . . ?
H16B C16 H16D 28.7 . . ?
H16C C16 H16D 108.9 . . ?
C18 C17 C16 102.9(2) . . ?
C18 C17 H17A 111.2 . . ?
C16 C17 H17A 111.2 . . ?
C18 C17 H17B 111.2 . . ?
C16 C17 H17B 111.2 . . ?
H17A C17 H17B 109.1 . . ?
C18 C17A C16 101.0(7) . . ?
C18 C17A H17C 111.6 . . ?
C16 C17A H17C 111.6 . . ?
C18 C17A H17D 111.6 . . ?
C16 C17A H17D 111.6 . . ?
H17C C17A H17D 109.4 . . ?
O2 C18 C17A 105.9(5) . . ?
O2 C18 C17 108.0(2) . . ?
C17A C18 C17 31.9(5) . . ?
O2 C18 H18A 110.1 . . ?
C17A C18 H18A 81.8 . . ?
C17 C18 H18A 110.1 . . ?
O2 C18 H18B 110.1 . . ?
C17A C18 H18B 135.7 . . ?
C17 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
O2 C18 H18C 110.6 . . ?
C17A C18 H18C 110.6 . . ?
C17 C18 H18C 133.3 . . ?
H18A C18 H18C 30.8 . . ?
H18B C18 H18C 80.1 . . ?
O2 C18 H18D 110.6 . . ?
C17A C18 H18D 110.6 . . ?
C17 C18 H18D 80.5 . . ?
H18A C18 H18D 131.7 . . ?
H18B C18 H18D 31.7 . . ?
H18C C18 H18D 108.7 . . ?
O3 C19 C20 106.8(2) . . ?
O3 C19 H19A 110.4 . . ?
C20 C19 H19A 110.4 . . ?
O3 C19 H19B 110.4 . . ?
C20 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
C19 C20 C21 104.8(2) . . ?
C19 C20 H20A 110.8 . . ?
C21 C20 H20A 110.8 . . ?
C19 C20 H20B 110.8 . . ?
C21 C20 H20B 110.8 . . ?
H20A C20 H20B 108.9 . . ?
C22 C21 C20 103.65(19) . . ?
C22 C21 H21A 111.0 . . ?
C20 C21 H21A 111.0 . . ?
C22 C21 H21B 111.0 . . ?
C20 C21 H21B 111.0 . . ?
H21A C21 H21B 109.0 . . ?
O3 C22 C21 104.39(18) . . ?
O3 C22 H22A 110.9 . . ?
C21 C22 H22A 110.9 . . ?
O3 C22 H22B 110.9 . . ?
C21 C22 H22B 110.9 . . ?
H22A C22 H22B 108.9 . . ?
O1 Li1 O1 92.01(14) . 2 ?
O1 Li1 O3 116.75(18) . . ?
O1 Li1 O3 117.05(19) 2 . ?
O1 Li1 O2 117.28(19) . . ?
O1 Li1 O2 116.60(18) 2 . ?
O3 Li1 O2 98.65(16) . . ?
O1 Li1 Li1 46.23(10) . 2 ?
O1 Li1 Li1 45.78(10) 2 2 ?
O3 Li1 Li1 130.6(3) . 2 ?
O2 Li1 Li1 130.7(3) . 2 ?
C44 O6 C41 105.63(14) . . ?
C44 O6 Li2 129.26(15) . . ?
C41 O6 Li2 124.96(14) . . ?
C30 O4 Li2 137.6(3) . 2_676 ?
C30 O4 Li2 135.6(3) . . ?
Li2 O4 Li2 84.39(17) 2_676 . ?
C24 C23 C28 122.3(5) . . ?
C24 C23 H23 118.9 . . ?
C28 C23 H23 118.9 . . ?
C25 C24 C23 117.6(7) . . ?
C25 C24 H24 121.2 . . ?
C23 C24 H24 121.2 . . ?
F2 C25 C26 119.1(4) . . ?
F2 C25 C24 118.0(5) . . ?
C26 C25 C24 122.8(6) . . ?
C25 C26 C27 118.7(4) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C26 C27 C28 122.0(3) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C27 C28 C23 116.4(3) . . ?
C27 C28 C29 118.5(3) . . ?
C23 C28 C29 125.1(3) . . ?
C30 C29 C28 128.5(2) . . ?
C30 C29 H29 115.7 . . ?
C28 C29 H29 115.7 . . ?
O4 C30 C29 126.1(3) . . ?
O4 C30 C31 114.6(3) . . ?
C29 C30 C31 119.2(2) . . ?
C36 C31 C32 117.1(3) . . ?
C36 C31 C30 119.4(3) . . ?
C32 C31 C30 123.5(3) . . ?
C33 C32 C31 121.3(2) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 120.1(4) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 119.9(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 119.5(6) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C31 122.1(4) . . ?
C35 C36 H36 118.9 . . ?
C31 C36 H36 118.9 . . ?
C37 O5 C40 109.25(14) . . ?
C37 O5 Li2 115.23(14) . . ?
C40 O5 Li2 113.84(14) . . ?
O5 C37 C38 105.21(16) . . ?
O5 C37 H37A 110.7 . . ?
C38 C37 H37A 110.7 . . ?
O5 C37 H37B 110.7 . . ?
C38 C37 H37B 110.7 . . ?
H37A C37 H37B 108.8 . . ?
C39A C38 C39 30.3(7) . . ?
C39A C38 C37 108.7(5) . . ?
C39 C38 C37 102.91(18) . . ?
C39A C38 H38A 130.5 . . ?
C39 C38 H38A 111.2 . . ?
C37 C38 H38A 111.2 . . ?
C39A C38 H38B 81.7 . . ?
C39 C38 H38B 111.2 . . ?
C37 C38 H38B 111.2 . . ?
H38A C38 H38B 109.1 . . ?
C39A C38 H38C 109.9 . . ?
C39 C38 H38C 85.1 . . ?
C37 C38 H38C 109.9 . . ?
H38A C38 H38C 27.8 . . ?
H38B C38 H38C 130.3 . . ?
C39A C38 H38D 109.9 . . ?
C39 C38 H38D 136.7 . . ?
C37 C38 H38D 109.9 . . ?
H38A C38 H38D 82.5 . . ?
H38B C38 H38D 30.2 . . ?
H38C C38 H38D 108.3 . . ?
O5 C40 C39 106.54(17) . . ?
O5 C40 C39A 103.4(5) . . ?
C39 C40 C39A 28.9(6) . . ?
O5 C40 H40A 110.4 . . ?
C39 C40 H40A 110.4 . . ?
C39A C40 H40A 134.9 . . ?
O5 C40 H40B 110.4 . . ?
C39 C40 H40B 110.4 . . ?
C39A C40 H40B 85.6 . . ?
H40A C40 H40B 108.6 . . ?
O5 C40 H40C 111.1 . . ?
C39 C40 H40C 83.7 . . ?
C39A C40 H40C 111.1 . . ?
H40A C40 H40C 28.4 . . ?
H40B C40 H40C 129.5 . . ?
O5 C40 H40D 111.1 . . ?
C39 C40 H40D 131.6 . . ?
C39A C40 H40D 111.1 . . ?
H40A C40 H40D 83.8 . . ?
H40B C40 H40D 27.1 . . ?
H40C C40 H40D 109.0 . . ?
C38 C39 C40 102.66(19) . . ?
C38 C39 H39A 111.2 . . ?
C40 C39 H39A 111.2 . . ?
C38 C39 H39B 111.2 . . ?
C40 C39 H39B 111.2 . . ?
H39A C39 H39B 109.1 . . ?
C38 C39A C40 107.5(7) . . ?
C38 C39A H39C 110.2 . . ?
C40 C39A H39C 110.2 . . ?
C38 C39A H39D 110.2 . . ?
C40 C39A H39D 110.2 . . ?
H39C C39A H39D 108.5 . . ?
O6 C41 C42 104.26(15) . . ?
O6 C41 H41A 110.9 . . ?
C42 C41 H41A 110.9 . . ?
O6 C41 H41B 110.9 . . ?
C42 C41 H41B 110.9 . . ?
H41A C41 H41B 108.9 . . ?
C41 C42 C43 103.36(17) . . ?
C41 C42 H42A 111.1 . . ?
C43 C42 H42A 111.1 . . ?
C41 C42 H42B 111.1 . . ?
C43 C42 H42B 111.1 . . ?
H42A C42 H42B 109.1 . . ?
C42 C43 C44 104.60(16) . . ?
C42 C43 H43A 110.8 . . ?
C44 C43 H43A 110.8 . . ?
C42 C43 H43B 110.8 . . ?
C44 C43 H43B 110.8 . . ?
H43A C43 H43B 108.9 . . ?
O6 C44 C43 106.40(16) . . ?
O6 C44 H44A 110.4 . . ?
C43 C44 H44A 110.4 . . ?
O6 C44 H44B 110.4 . . ?
C43 C44 H44B 110.4 . . ?
H44A C44 H44B 108.6 . . ?
O4A Li2 O4 99.1(5) . 2_676 ?
O4A Li2 O4 8.9(4) . . ?
O4 Li2 O4 95.62(17) 2_676 . ?
O4A Li2 O6 118.2(5) . . ?
O4 Li2 O6 111.28(19) 2_676 . ?
O4 Li2 O6 112.59(19) . . ?
O4A Li2 O5 110.6(4) . . ?
O4 Li2 O5 119.0(2) 2_676 . ?
O4 Li2 O5 119.2(2) . . ?
O6 Li2 O5 99.73(14) . . ?
O4A Li2 O4A 97.3(5) . 2_676 ?
O4 Li2 O4A 8.1(4) 2_676 2_676 ?
O4 Li2 O4A 92.8(4) . 2_676 ?
O6 Li2 O4A 105.7(4) . 2_676 ?
O5 Li2 O4A 126.7(4) . 2_676 ?
O4A Li2 Li2 51.2(4) . 2_676 ?
O4 Li2 Li2 48.49(14) 2_676 2_676 ?
O4 Li2 Li2 47.12(15) . 2_676 ?
O6 Li2 Li2 123.8(2) . 2_676 ?
O5 Li2 Li2 136.5(2) . 2_676 ?
O4A Li2 Li2 46.2(4) 2_676 2_676 ?
C45 O7 C48 106.90(16) . . ?
O7 C45 C46 105.85(17) . . ?
O7 C45 H45A 110.6 . . ?
C46 C45 H45A 110.6 . . ?
O7 C45 H45B 110.6 . . ?
C46 C45 H45B 110.6 . . ?
H45A C45 H45B 108.7 . . ?
C45 C46 C47 104.04(18) . . ?
C45 C46 H46A 110.9 . . ?
C47 C46 H46A 110.9 . . ?
C45 C46 H46B 110.9 . . ?
C47 C46 H46B 110.9 . . ?
H46A C46 H46B 109.0 . . ?
C48 C47 C46 105.24(19) . . ?
C48 C47 H47A 110.7 . . ?
C46 C47 H47A 110.7 . . ?
C48 C47 H47B 110.7 . . ?
C46 C47 H47B 110.7 . . ?
H47A C47 H47B 108.8 . . ?
O7 C48 C47 106.66(17) . . ?
O7 C48 H48A 110.4 . . ?
C47 C48 H48A 110.4 . . ?
O7 C48 H48B 110.4 . . ?
C47 C48 H48B 110.4 . . ?
H48A C48 H48B 108.6 . . ?
C52 O8 C49 108.35(17) . . ?
O8 C49 C50 107.06(18) . . ?
O8 C49 H49A 110.3 . . ?
C50 C49 H49A 110.3 . . ?
O8 C49 H49B 110.3 . . ?
C50 C49 H49B 110.3 . . ?
H49A C49 H49B 108.6 . . ?
C51A C50 C49 110.3(3) . . ?
C51A C50 C51 31.3(3) . . ?
C49 C50 C51 99.9(2) . . ?
C51A C50 H50A 80.6 . . ?
C49 C50 H50A 111.8 . . ?
C51 C50 H50A 111.8 . . ?
C51A C50 H50B 128.2 . . ?
C49 C50 H50B 111.8 . . ?
C51 C50 H50B 111.8 . . ?
H50A C50 H50B 109.5 . . ?
C51A C50 H50C 109.6 . . ?
C49 C50 H50C 109.6 . . ?
C51 C50 H50C 86.7 . . ?
H50A C50 H50C 130.1 . . ?
H50B C50 H50C 26.6 . . ?
C51A C50 H50D 109.6 . . ?
C49 C50 H50D 109.6 . . ?
C51 C50 H50D 139.2 . . ?
H50A C50 H50D 30.9 . . ?
H50B C50 H50D 83.0 . . ?
H50C C50 H50D 108.1 . . ?
O8 C52 C51 106.7(2) . . ?
O8 C52 C51A 108.6(3) . . ?
C51 C52 C51A 30.8(3) . . ?
O8 C52 H52A 110.4 . . ?
C51 C52 H52A 110.4 . . ?
C51A C52 H52A 132.5 . . ?
O8 C52 H52B 110.4 . . ?
C51 C52 H52B 110.4 . . ?
C51A C52 H52B 81.5 . . ?
H52A C52 H52B 108.6 . . ?
O8 C52 H52C 110.0 . . ?
C51 C52 H52C 82.6 . . ?
C51A C52 H52C 110.0 . . ?
H52A C52 H52C 29.9 . . ?
H52B C52 H52C 131.2 . . ?
O8 C52 H52D 110.0 . . ?
C51 C52 H52D 134.6 . . ?
C51A C52 H52D 110.0 . . ?
H52A C52 H52D 80.8 . . ?
H52B C52 H52D 30.7 . . ?
H52C C52 H52D 108.4 . . ?
C52 C51 C50 104.6(3) . . ?
C52 C51 H51A 110.8 . . ?
C50 C51 H51A 110.8 . . ?
C52 C51 H51B 110.8 . . ?
C50 C51 H51B 110.8 . . ?
H51A C51 H51B 108.9 . . ?
C50 C51A C52 101.2(5) . . ?
C50 C51A H51C 111.5 . . ?
C52 C51A H51C 111.5 . . ?
C50 C51A H51D 111.5 . . ?
C52 C51A H51D 111.5 . . ?
H51C C51A H51D 109.3 . . ?
C30A O4A Li2 140.0(11) . . ?
C30A O4A Li2 137.3(10) . 2_676 ?
Li2 O4A Li2 82.7(5) . 2_676 ?
C24A C23A C28A 121.0(12) . . ?
C24A C23A H23A 119.5 . . ?
C28A C23A H23A 119.5 . . ?
C25A C24A C23A 118.8(15) . . ?
C25A C24A H24A 120.6 . . ?
C23A C24A H24A 120.6 . . ?
F2A C25A C24A 119.4(12) . . ?
F2A C25A C26A 119.9(11) . . ?
C24A C25A C26A 120.5(12) . . ?
C27A C26A C25A 120.5(10) . . ?
C27A C26A H26A 119.7 . . ?
C25A C26A H26A 119.7 . . ?
C26A C27A C28A 121.0(9) . . ?
C26A C27A H27A 119.5 . . ?
C28A C27A H27A 119.5 . . ?
C27A C28A C23A 117.8(9) . . ?
C27A C28A C29A 117.0(9) . . ?
C23A C28A C29A 125.2(11) . . ?
C30A C29A C28A 128.7(8) . . ?
C30A C29A H29A 115.6 . . ?
C28A C29A H29A 115.6 . . ?
O4A C30A C29A 127.0(9) . . ?
O4A C30A C31A 113.4(8) . . ?
C29A C30A C31A 119.6(7) . . ?
C36A C31A C32A 117.1(9) . . ?
C36A C31A C30A 117.2(9) . . ?
C32A C31A C30A 125.6(9) . . ?
C33A C32A C31A 124.8(9) . . ?
C33A C32A H32A 117.6 . . ?
C31A C32A H32A 117.6 . . ?
C32A C33A C34A 118.0(12) . . ?
C32A C33A H33A 121.0 . . ?
C34A C33A H33A 121.0 . . ?
C35A C34A C33A 118.0(16) . . ?
C35A C34A H34A 121.0 . . ?
C33A C34A H34A 121.0 . . ?
C34A C35A C36A 121.6(16) . . ?
C34A C35A H35A 119.2 . . ?
C36A C35A H35A 119.2 . . ?
C31A C36A C35A 119.3(12) . . ?
C31A C36A H36A 120.3 . . ?
C35A C36A H36A 120.3 . . ?
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
O2 C15 1.421(2) . ?
O2 C18 1.440(3) . ?
O2 Li1 1.984(4) . ?
O3 C22 1.429(2) . ?
O3 C19 1.436(3) . ?
O3 Li1 1.967(4) . ?
F1 C3 1.357(2) . ?
O1 C8 1.311(2) . ?
O1 Li1 1.873(3) . ?
O1 Li1 1.887(3) 2 ?
C1 C2 1.387(3) . ?
C1 C6 1.398(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.366(3) . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.472(3) . ?
C7 C8 1.359(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.507(3) . ?
C9 C14 1.391(3) . ?
C9 C10 1.405(3) . ?
C10 C11 1.389(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.381(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.499(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.545(4) . ?
C16 C17A 1.622(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C17 C18 1.485(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17A C18 1.446(12) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C19 C20 1.494(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.518(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.502(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
Li1 O1 1.887(3) 2 ?
Li1 Li1 2.612(6) 2 ?
O6 C44 1.431(2) . ?
O6 C41 1.437(2) . ?
O6 Li2 1.973(3) . ?
F2 C25 1.362(7) . ?
O4 C30 1.306(3) . ?
O4 Li2 1.869(5) 2_676 ?
O4 Li2 1.910(4) . ?
C23 C24 1.393(7) . ?
C23 C28 1.411(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(6) . ?
C26 C27 1.383(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.405(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.461(3) . ?
C29 C30 1.366(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.502(4) . ?
C31 C36 1.384(5) . ?
C31 C32 1.407(4) . ?
C32 C33 1.370(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.377(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O5 C37 1.440(2) . ?
O5 C40 1.447(2) . ?
O5 Li2 1.984(3) . ?
C37 C38 1.519(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39A 1.383(12) . ?
C38 C39 1.499(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C40 C39 1.520(3) . ?
C40 C39A 1.538(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C41 C42 1.513(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.524(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.525(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
Li2 O4A 1.846(13) . ?
Li2 O4 1.869(5) 2_676 ?
Li2 O4A 1.993(13) 2_676 ?
Li2 Li2 2.538(6) 2_676 ?
O7 C45 1.418(2) . ?
O7 C48 1.430(3) . ?
C45 C46 1.511(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.512(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.511(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O8 C52 1.424(3) . ?
O8 C49 1.441(3) . ?
C49 C50 1.496(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51A 1.474(8) . ?
C50 C51 1.520(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C52 C51 1.449(4) . ?
C52 C51A 1.566(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 H52C 0.9900 . ?
C52 H52D 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
F2A C25A 1.344(13) . ?
O4A C30A 1.327(11) . ?
O4A Li2 1.993(13) 2_676 ?
C23A C24A 1.408(15) . ?
C23A C28A 1.408(12) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.376(15) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.387(13) . ?
C26A C27A 1.371(11) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.396(11) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.468(10) . ?
C29A C30A 1.338(10) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.489(10) . ?
C31A C36A 1.373(12) . ?
C31A C32A 1.382(11) . ?
C32A C33A 1.363(12) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.396(15) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.388(16) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.397(14) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
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
C6 C1 C2 C3 -0.4(3) . . . . ?
C1 C2 C3 F1 179.21(18) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
F1 C3 C4 C5 -178.67(18) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C4 C5 C6 C1 1.3(3) . . . . ?
C4 C5 C6 C7 -178.46(18) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
C2 C1 C6 C7 179.00(18) . . . . ?
C5 C6 C7 C8 174.24(19) . . . . ?
C1 C6 C7 C8 -5.5(3) . . . . ?
Li1 O1 C8 C7 96.8(3) . . . . ?
Li1 O1 C8 C7 -98.3(3) 2 . . . ?
Li1 O1 C8 C9 -84.1(3) . . . . ?
Li1 O1 C8 C9 80.8(2) 2 . . . ?
C6 C7 C8 O1 1.5(3) . . . . ?
C6 C7 C8 C9 -177.56(16) . . . . ?
O1 C8 C9 C14 11.7(2) . . . . ?
C7 C8 C9 C14 -169.12(17) . . . . ?
O1 C8 C9 C10 -165.45(16) . . . . ?
C7 C8 C9 C10 13.7(3) . . . . ?
C14 C9 C10 C11 0.2(3) . . . . ?
C8 C9 C10 C11 177.44(16) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C13 C14 C9 0.5(3) . . . . ?
C10 C9 C14 C13 -0.5(3) . . . . ?
C8 C9 C14 C13 -177.90(17) . . . . ?
C18 O2 C15 C16 32.2(3) . . . . ?
Li1 O2 C15 C16 -167.1(2) . . . . ?
O2 C15 C16 C17 -40.6(3) . . . . ?
O2 C15 C16 C17A -10.8(6) . . . . ?
C15 C16 C17 C18 33.7(3) . . . . ?
C17A C16 C17 C18 -68.3(9) . . . . ?
C15 C16 C17A C18 -13.4(8) . . . . ?
C17 C16 C17A C18 71.3(9) . . . . ?
C15 O2 C18 C17A -42.9(7) . . . . ?
Li1 O2 C18 C17A 155.2(6) . . . . ?
C15 O2 C18 C17 -9.6(3) . . . . ?
Li1 O2 C18 C17 -171.5(2) . . . . ?
C16 C17A C18 O2 32.6(8) . . . . ?
C16 C17A C18 C17 -66.2(9) . . . . ?
C16 C17 C18 O2 -15.9(3) . . . . ?
C16 C17 C18 C17A 75.2(9) . . . . ?
C22 O3 C19 C20 32.2(3) . . . . ?
Li1 O3 C19 C20 -170.3(2) . . . . ?
O3 C19 C20 C21 -11.4(3) . . . . ?
C19 C20 C21 C22 -12.2(3) . . . . ?
C19 O3 C22 C21 -40.0(2) . . . . ?
Li1 O3 C22 C21 160.60(19) . . . . ?
C20 C21 C22 O3 31.8(2) . . . . ?
C8 O1 Li1 O1 168.5(2) . . . 2 ?
Li1 O1 Li1 O1 0.0 2 . . 2 ?
C8 O1 Li1 O3 -69.7(3) . . . . ?
Li1 O1 Li1 O3 121.8(3) 2 . . . ?
C8 O1 Li1 O2 47.0(4) . . . . ?
Li1 O1 Li1 O2 -121.5(3) 2 . . . ?
C8 O1 Li1 Li1 168.5(2) . . . 2 ?
C22 O3 Li1 O1 -154.79(18) . . . . ?
C19 O3 Li1 O1 51.0(3) . . . . ?
C22 O3 Li1 O1 -47.3(3) . . . 2 ?
C19 O3 Li1 O1 158.5(2) . . . 2 ?
C22 O3 Li1 O2 78.6(2) . . . . ?
C19 O3 Li1 O2 -75.6(2) . . . . ?
C22 O3 Li1 Li1 -100.8(3) . . . 2 ?
C19 O3 Li1 Li1 104.9(3) . . . 2 ?
C15 O2 Li1 O1 149.5(2) . . . . ?
C18 O2 Li1 O1 -52.5(3) . . . . ?
C15 O2 Li1 O1 41.9(3) . . . 2 ?
C18 O2 Li1 O1 -160.1(2) . . . 2 ?
C15 O2 Li1 O3 -84.3(2) . . . . ?
C18 O2 Li1 O3 73.8(2) . . . . ?
C15 O2 Li1 Li1 95.1(3) . . . 2 ?
C18 O2 Li1 Li1 -106.8(3) . . . 2 ?
C28 C23 C24 C25 5.3(12) . . . . ?
C23 C24 C25 F2 176.1(7) . . . . ?
C23 C24 C25 C26 -5.6(13) . . . . ?
F2 C25 C26 C27 -179.2(4) . . . . ?
C24 C25 C26 C27 2.6(10) . . . . ?
C25 C26 C27 C28 1.1(5) . . . . ?
C26 C27 C28 C23 -1.3(4) . . . . ?
C26 C27 C28 C29 179.1(2) . . . . ?
C24 C23 C28 C27 -2.0(7) . . . . ?
C24 C23 C28 C29 177.5(6) . . . . ?
C27 C28 C29 C30 -176.0(2) . . . . ?
C23 C28 C29 C30 4.5(4) . . . . ?
Li2 O4 C30 C29 -120.4(4) 2_676 . . . ?
Li2 O4 C30 C29 83.8(5) . . . . ?
Li2 O4 C30 C31 62.1(5) 2_676 . . . ?
Li2 O4 C30 C31 -93.7(4) . . . . ?
C28 C29 C30 O4 1.3(4) . . . . ?
C28 C29 C30 C31 178.7(2) . . . . ?
O4 C30 C31 C36 19.9(4) . . . . ?
C29 C30 C31 C36 -157.8(2) . . . . ?
O4 C30 C31 C32 -160.0(3) . . . . ?
C29 C30 C31 C32 22.3(3) . . . . ?
C36 C31 C32 C33 0.8(4) . . . . ?
C30 C31 C32 C33 -179.3(2) . . . . ?
C31 C32 C33 C34 0.2(6) . . . . ?
C32 C33 C34 C35 -0.2(11) . . . . ?
C33 C34 C35 C36 -0.7(14) . . . . ?
C34 C35 C36 C31 1.7(12) . . . . ?
C32 C31 C36 C35 -1.7(7) . . . . ?
C30 C31 C36 C35 178.4(6) . . . . ?
C40 O5 C37 C38 -17.5(2) . . . . ?
Li2 O5 C37 C38 112.17(18) . . . . ?
O5 C37 C38 C39A 2.5(8) . . . . ?
O5 C37 C38 C39 33.5(2) . . . . ?
C37 O5 C40 C39 -5.3(2) . . . . ?
Li2 O5 C40 C39 -135.73(19) . . . . ?
C37 O5 C40 C39A 24.4(7) . . . . ?
Li2 O5 C40 C39A -106.0(7) . . . . ?
C39A C38 C39 C40 69.3(9) . . . . ?
C37 C38 C39 C40 -35.7(3) . . . . ?
O5 C40 C39 C38 26.1(3) . . . . ?
C39A C40 C39 C38 -61.7(9) . . . . ?
C39 C38 C39A C40 -71.2(10) . . . . ?
C37 C38 C39A C40 12.4(12) . . . . ?
O5 C40 C39A C38 -22.6(12) . . . . ?
C39 C40 C39A C38 77.5(12) . . . . ?
C44 O6 C41 C42 40.99(19) . . . . ?
Li2 O6 C41 C42 -134.93(17) . . . . ?
O6 C41 C42 C43 -33.14(19) . . . . ?
C41 C42 C43 C44 13.7(2) . . . . ?
C41 O6 C44 C43 -32.0(2) . . . . ?
Li2 O6 C44 C43 143.70(18) . . . . ?
C42 C43 C44 O6 10.4(2) . . . . ?
C30 O4 Li2 O4A -83(4) . . . . ?
Li2 O4 Li2 O4A 113(4) 2_676 . . . ?
C30 O4 Li2 O4 163.9(5) . . . 2_676 ?
Li2 O4 Li2 O4 0.0 2_676 . . 2_676 ?
C30 O4 Li2 O6 48.0(5) . . . . ?
Li2 O4 Li2 O6 -115.8(2) 2_676 . . . ?
C30 O4 Li2 O5 -68.2(5) . . . . ?
Li2 O4 Li2 O5 127.9(2) 2_676 . . . ?
C30 O4 Li2 O4A 156.3(4) . . . 2_676 ?
Li2 O4 Li2 O4A -7.6(5) 2_676 . . 2_676 ?
C30 O4 Li2 Li2 163.9(5) . . . 2_676 ?
C44 O6 Li2 O4A -34.5(5) . . . . ?
C41 O6 Li2 O4A 140.4(5) . . . . ?
C44 O6 Li2 O4 -148.2(2) . . . 2_676 ?
C41 O6 Li2 O4 26.8(3) . . . 2_676 ?
C44 O6 Li2 O4 -42.1(3) . . . . ?
C41 O6 Li2 O4 132.8(2) . . . . ?
C44 O6 Li2 O5 85.3(2) . . . . ?
C41 O6 Li2 O5 -99.77(17) . . . . ?
C44 O6 Li2 O4A -142.0(4) . . . 2_676 ?
C41 O6 Li2 O4A 32.9(4) . . . 2_676 ?
C44 O6 Li2 Li2 -94.7(3) . . . 2_676 ?
C41 O6 Li2 Li2 80.3(3) . . . 2_676 ?
C37 O5 Li2 O4A 66.8(5) . . . . ?
C40 O5 Li2 O4A -165.8(5) . . . . ?
C37 O5 Li2 O4 -179.47(19) . . . 2_676 ?
C40 O5 Li2 O4 -52.1(2) . . . 2_676 ?
C37 O5 Li2 O4 64.5(2) . . . . ?
C40 O5 Li2 O4 -168.2(2) . . . . ?
C37 O5 Li2 O6 -58.38(17) . . . . ?
C40 O5 Li2 O6 68.97(17) . . . . ?
C37 O5 Li2 O4A -176.4(5) . . . 2_676 ?
C40 O5 Li2 O4A -49.1(5) . . . 2_676 ?
C37 O5 Li2 Li2 121.6(3) . . . 2_676 ?
C40 O5 Li2 Li2 -111.1(3) . . . 2_676 ?
C48 O7 C45 C46 35.0(2) . . . . ?
O7 C45 C46 C47 -26.7(3) . . . . ?
C45 C46 C47 C48 9.1(3) . . . . ?
C45 O7 C48 C47 -29.0(2) . . . . ?
C46 C47 C48 O7 11.3(3) . . . . ?
C52 O8 C49 C50 -12.8(3) . . . . ?
O8 C49 C50 C51A -1.0(5) . . . . ?
O8 C49 C50 C51 29.7(3) . . . . ?
C49 O8 C52 C51 -11.1(3) . . . . ?
C49 O8 C52 C51A 21.2(4) . . . . ?
O8 C52 C51 C50 30.1(4) . . . . ?
C51A C52 C51 C50 -68.3(6) . . . . ?
C51A C50 C51 C52 76.7(6) . . . . ?
C49 C50 C51 C52 -36.1(3) . . . . ?
C49 C50 C51A C52 12.6(6) . . . . ?
C51 C50 C51A C52 -62.7(6) . . . . ?
O8 C52 C51A C50 -20.6(6) . . . . ?
C51 C52 C51A C50 71.0(6) . . . . ?
O4 Li2 O4A C30A -172.3(13) 2_676 . . . ?
O4 Li2 O4A C30A 120(5) . . . . ?
O6 Li2 O4A C30A 67.5(15) . . . . ?
O5 Li2 O4A C30A -46.5(16) . . . . ?
O4A Li2 O4A C30A 179.8(18) 2_676 . . . ?
Li2 Li2 O4A C30A 179.8(18) 2_676 . . . ?
O4 Li2 O4A Li2 7.9(5) 2_676 . . 2_676 ?
O4 Li2 O4A Li2 -60(3) . . . 2_676 ?
O6 Li2 O4A Li2 -112.2(4) . . . 2_676 ?
O5 Li2 O4A Li2 133.8(3) . . . 2_676 ?
O4A Li2 O4A Li2 0.000(1) 2_676 . . 2_676 ?
C28A C23A C24A C25A -2(4) . . . . ?
C23A C24A C25A F2A -180(2) . . . . ?
C23A C24A C25A C26A 6(4) . . . . ?
F2A C25A C26A C27A 178.8(14) . . . . ?
C24A C25A C26A C27A -7(3) . . . . ?
C25A C26A C27A C28A 3(2) . . . . ?
C26A C27A C28A C23A 1.0(16) . . . . ?
C26A C27A C28A C29A -176.9(9) . . . . ?
C24A C23A C28A C27A -2(2) . . . . ?
C24A C23A C28A C29A 176.0(18) . . . . ?
C27A C28A C29A C30A -176.0(9) . . . . ?
C23A C28A C29A C30A 6.2(15) . . . . ?
Li2 O4A C30A C29A -109.9(14) . . . . ?
Li2 O4A C30A C29A 69.8(18) 2_676 . . . ?
Li2 O4A C30A C31A 72.2(17) . . . . ?
Li2 O4A C30A C31A -108.1(12) 2_676 . . . ?
C28A C29A C30A O4A 7.5(16) . . . . ?
C28A C29A C30A C31A -174.8(8) . . . . ?
O4A C30A C31A C36A 13.2(15) . . . . ?
C29A C30A C31A C36A -164.9(10) . . . . ?
O4A C30A C31A C32A -163.4(11) . . . . ?
C29A C30A C31A C32A 18.6(14) . . . . ?
C36A C31A C32A C33A 0.7(18) . . . . ?
C30A C31A C32A C33A 177.3(10) . . . . ?
C31A C32A C33A C34A -2(2) . . . . ?
C32A C33A C34A C35A -4(4) . . . . ?
C33A C34A C35A C36A 12(5) . . . . ?
C32A C31A C36A C35A 7(2) . . . . ?
C30A C31A C36A C35A -170.2(18) . . . . ?
C34A C35A C36A C31A -13(4) . . . . ?
