# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_kr234b_0m
_database_code_depnum_ccdc_archive 'CCDC 1499541'
_audit_update_record             
;
2016-08-17 deposited with the CCDC.
2016-10-14 downloaded from the CCDC.
;
_audit_creation_date             2016-08-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        '[Li([12]crown-4)OTf]'
_chemical_formula_moiety         'C9 H16 F3 Li O7 S'
_chemical_formula_sum            'C9 H16 F3 Li O7 S'
_chemical_formula_weight         332.22
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.0179(3)
_cell_length_b                   13.5605(6)
_cell_length_c                   14.8661(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.427(2)
_cell_angle_gamma                90
_cell_volume                     1405.86(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9784
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0781 before and 0.0451 after correction.
The Ratio of minimum to maximum transmission is 0.9733.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             688
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.543
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.201
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45249
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.476
_diffrn_reflns_theta_min         2.758
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       rotational
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3247
_reflns_number_total             3538
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0259
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0308P)²+0.5408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0663
_refine_special_details          ', disorder was isotropically refined'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
: with sigma of 0.02 and sigma for terminal atoms of 0.05
: with sigma of 0.02 and sigma for terminal atoms of 0.05
3. Others
 Sof(O1B)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(O2B)=
 Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(O3B)=Sof(C4B)=
 Sof(H4BA)=Sof(H4BB)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(O4B)=Sof(C6B)=Sof(H6BA)=
 Sof(H6BB)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=1-FVAR(1)
 Sof(O1A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(O2A)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(O3A)=Sof(C4A)=
 Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(O4A)=Sof(C6A)=Sof(H6AA)=
 Sof(H6AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C8A(H8AA,H8AB), C1B(H1BA,H1BB), C8B(H8BA,H8BB), C3A(H3AA,
 H3AB), C2A(H2AA,H2AB), C3B(H3BA,H3BB), C2B(H2BA,H2BB), C4A(H4AA,H4AB),
 C5A(H5AA,H5AB), C4B(H4BA,H4BB), C5B(H5BA,H5BB), C6A(H6AA,H6AB), C7A(H7AA,H7AB),
  C6B(H6BA,H6BB), C7B(H7BA,H7BB)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 1.00439(3) 0.76661(2) 0.59461(2) 0.01104(7) Uani 1 1 d . . . . .
F3 F 0.78419(10) 0.88453(5) 0.48906(5) 0.02696(16) Uani 1 1 d . . . . .
F2 F 0.63201(9) 0.76619(5) 0.54633(4) 0.02146(15) Uani 1 1 d . . . . .
F1 F 0.80046(10) 0.73703(6) 0.43686(5) 0.03048(18) Uani 1 1 d . . . . .
O1A O 0.63102(14) 0.62567(6) 0.74242(7) 0.01451(19) Uani 0.8829(17) 1 d . . P A
1
C1A C 0.45508(16) 0.59899(10) 0.68855(11) 0.0152(2) Uani 0.8829(17) 1 d . . P A
1
H1AA H 0.4245 0.6477 0.6414 0.018 Uiso 0.8829(17) 1 calc R . P A 1
H1AB H 0.3510 0.5975 0.7263 0.018 Uiso 0.8829(17) 1 calc R . P A 1
C8A C 0.64532(17) 0.58929(9) 0.83346(8) 0.0172(3) Uani 0.8829(17) 1 d . . P A 1
H8AA H 0.6087 0.5203 0.8341 0.021 Uiso 0.8829(17) 1 calc R . P A 1
H8AB H 0.5623 0.6265 0.8689 0.021 Uiso 0.8829(17) 1 calc R . P A 1
O1B O 0.6841(11) 0.6340(5) 0.7719(5) 0.0132(18) Uiso 0.1171(17) 1 d . U P A 2
C1B C 0.5020(12) 0.5851(6) 0.7592(6) 0.0129(17) Uiso 0.1171(17) 1 d . U P A 2
H1BA H 0.4056 0.6234 0.7856 0.015 Uiso 0.1171(17) 1 calc R . P A 2
H1BB H 0.5104 0.5204 0.7872 0.015 Uiso 0.1171(17) 1 calc R . P A 2
C8B C 0.7747(17) 0.6223(8) 0.8587(7) 0.016(2) Uiso 0.1171(17) 1 d . U P A 2
H8BA H 0.6789 0.6238 0.9010 0.019 Uiso 0.1171(17) 1 calc R . P A 2
H8BB H 0.8605 0.6777 0.8728 0.019 Uiso 0.1171(17) 1 calc R . P A 2
O2A O 0.63998(13) 0.50616(7) 0.59683(6) 0.01411(19) Uani 0.8829(17) 1 d . . P A
1
C3A C 0.7067(2) 0.41217(9) 0.56760(9) 0.0168(2) Uani 0.8829(17) 1 d . . P A 1
H3AA H 0.7817 0.4219 0.5173 0.020 Uiso 0.8829(17) 1 calc R . P A 1
H3AB H 0.5977 0.3709 0.5469 0.020 Uiso 0.8829(17) 1 calc R . P A 1
C2A C 0.47665(16) 0.49869(9) 0.64645(8) 0.0149(2) Uani 0.8829(17) 1 d . . P A 1
H2AA H 0.4973 0.4484 0.6929 0.018 Uiso 0.8829(17) 1 calc R . P A 1
H2AB H 0.3627 0.4819 0.6063 0.018 Uiso 0.8829(17) 1 calc R . P A 1
O2B O 0.5965(10) 0.5365(6) 0.6145(5) 0.0134(17) Uiso 0.1171(17) 1 d . U P A 2
C3B C 0.5830(13) 0.4307(7) 0.6070(6) 0.0172(19) Uiso 0.1171(17) 1 d . U P A 2
H3BA H 0.4858 0.4120 0.5584 0.021 Uiso 0.1171(17) 1 calc R . P A 2
H3BB H 0.5510 0.4019 0.6631 0.021 Uiso 0.1171(17) 1 calc R . P A 2
C2B C 0.4516(14) 0.5761(8) 0.6582(7) 0.011(2) Uiso 0.1171(17) 1 d . U P A 2
H2BA H 0.3384 0.5350 0.6463 0.014 Uiso 0.1171(17) 1 calc R . P A 2
H2BB H 0.4200 0.6409 0.6333 0.014 Uiso 0.1171(17) 1 calc R . P A 2
O3A O 0.97968(16) 0.42917(7) 0.67352(8) 0.0149(2) Uani 0.8829(17) 1 d . . P A 1
C4A C 0.82772(17) 0.36154(8) 0.64397(8) 0.0163(2) Uani 0.8829(17) 1 d . . P A 1
H4AA H 0.7520 0.3469 0.6931 0.020 Uiso 0.8829(17) 1 calc R . P A 1
H4AB H 0.8796 0.3004 0.6232 0.020 Uiso 0.8829(17) 1 calc R . P A 1
C5A C 1.08411(17) 0.40196(10) 0.75861(10) 0.0166(2) Uani 0.8829(17) 1 d . . P A
1
H5AA H 1.2157 0.4244 0.7607 0.020 Uiso 0.8829(17) 1 calc R . P A 1
H5AB H 1.0853 0.3307 0.7648 0.020 Uiso 0.8829(17) 1 calc R . P A 1
O3B O 0.9280(13) 0.4299(7) 0.6476(6) 0.019(2) Uiso 0.1171(17) 1 d . U P A 2
C4B C 0.7798(16) 0.3969(8) 0.5867(7) 0.015(2) Uiso 0.1171(17) 1 d . U P A 2
H4BA H 0.7821 0.3254 0.5859 0.018 Uiso 0.1171(17) 1 calc R . P A 2
H4BB H 0.8007 0.4197 0.5267 0.018 Uiso 0.1171(17) 1 calc R . P A 2
C5B C 0.9603(13) 0.3703(7) 0.7250(6) 0.0171(19) Uiso 0.1171(17) 1 d . U P A 2
H5BA H 1.0236 0.3095 0.7111 0.021 Uiso 0.1171(17) 1 calc R . P A 2
H5BB H 0.8399 0.3542 0.7478 0.021 Uiso 0.1171(17) 1 calc R . P A 2
O4A O 0.97629(15) 0.55119(8) 0.81589(7) 0.0155(2) Uani 0.8829(17) 1 d . . P A 1
C6A C 0.99183(17) 0.44743(9) 0.83515(8) 0.0166(2) Uani 0.8829(17) 1 d . . P A 1
H6AA H 0.8660 0.4190 0.8387 0.020 Uiso 0.8829(17) 1 calc R . P A 1
H6AB H 1.0700 0.4363 0.8923 0.020 Uiso 0.8829(17) 1 calc R . P A 1
C7A C 0.8525(2) 0.60188(10) 0.87130(8) 0.0195(3) Uani 0.8829(17) 1 d . . P A 1
H7AA H 0.8846 0.6715 0.8738 0.023 Uiso 0.8829(17) 1 calc R . P A 1
H7AB H 0.8716 0.5759 0.9324 0.023 Uiso 0.8829(17) 1 calc R . P A 1
O4B O 1.0134(13) 0.5251(7) 0.8038(6) 0.017(2) Uiso 0.1171(17) 1 d . U P A 2
C6B C 1.0857(13) 0.4294(7) 0.7935(7) 0.011(2) Uiso 0.1171(17) 1 d . U P A 2
H6BA H 1.0957 0.3957 0.8514 0.014 Uiso 0.1171(17) 1 calc R . P A 2
H6BB H 1.2135 0.4339 0.7747 0.014 Uiso 0.1171(17) 1 calc R . P A 2
C7B C 0.8887(12) 0.5274(7) 0.8726(6) 0.0156(18) Uiso 0.1171(17) 1 d . U P A 2
H7BA H 0.9617 0.5266 0.9320 0.019 Uiso 0.1171(17) 1 calc R . P A 2
H7BB H 0.8036 0.4708 0.8675 0.019 Uiso 0.1171(17) 1 calc R . P A 2
O5 O 0.99290(10) 0.66132(5) 0.61076(5) 0.01816(16) Uani 1 1 d . . . . .
O7 O 0.96820(11) 0.82754(6) 0.67005(5) 0.02071(17) Uani 1 1 d . . . . .
O6 O 1.16364(11) 0.79481(6) 0.54713(5) 0.01882(16) Uani 1 1 d . . . . .
C9 C 0.79459(14) 0.78943(8) 0.51243(7) 0.0155(2) Uani 1 1 d . . . . .
Li1 Li 0.8645(2) 0.57127(13) 0.68038(12) 0.0151(3) Uani 1 1 d . . . . .


_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
S1 O5 1.4516(8) . ?
S1 O7 1.4383(8) . ?
S1 O6 1.4388(7) . ?
S1 C9 1.8313(10) . ?
F3 C9 1.3354(12) . ?
F2 C9 1.3357(12) . ?
F1 C9 1.3338(12) . ?
O1A C1A 1.4406(18) . ?
O1A C8A 1.4335(15) . ?
O1A Li1 2.1018(19) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C2A 1.5118(19) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C8A C7A 1.5090(19) . ?
O1B C1B 1.433(11) . ?
O1B C8B 1.383(14) . ?
O1B Li1 2.136(8) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C1B C2B 1.508(13) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C8B C7B 1.518(14) . ?
O2A C3A 1.4417(17) . ?
O2A C2A 1.4345(14) . ?
O2A Li1 2.090(2) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C3A C4A 1.5051(19) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
O2B C3B 1.440(12) . ?
O2B C2B 1.376(14) . ?
O2B Li1 2.075(7) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C3B C4B 1.517(14) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
O3A C4A 1.4376(16) . ?
O3A C5A 1.4373(18) . ?
O3A Li1 2.097(2) . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6A 1.5031(18) . ?
O3B C4B 1.375(15) . ?
O3B C5B 1.403(12) . ?
O3B Li1 2.040(9) . ?
C4B H4BA 0.9700 . ?
C4B H4BB 0.9700 . ?
C4B Li1 2.775(10) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C5B C6B 1.501(13) . ?
O4A C6A 1.4376(15) . ?
O4A C7A 1.4372(19) . ?
O4A Li1 2.096(2) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
O4B C6B 1.409(14) . ?
O4B C7B 1.419(12) . ?
O4B Li1 2.103(9) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
O5 Li1 1.8930(19) . ?

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
O5 S1 C9 102.78(5) . . ?
O7 S1 O5 114.72(5) . . ?
O7 S1 O6 116.39(5) . . ?
O7 S1 C9 102.95(5) . . ?
O6 S1 O5 113.77(5) . . ?
O6 S1 C9 103.79(5) . . ?
C1A O1A Li1 109.25(10) . . ?
C8A O1A C1A 113.79(9) . . ?
C8A O1A Li1 108.53(9) . . ?
O1A C1A H1AA 109.7 . . ?
O1A C1A H1AB 109.7 . . ?
O1A C1A C2A 109.68(9) . . ?
H1AA C1A H1AB 108.2 . . ?
C2A C1A H1AA 109.7 . . ?
C2A C1A H1AB 109.7 . . ?
O1A C8A H8AA 110.5 . . ?
O1A C8A H8AB 110.5 . . ?
O1A C8A C7A 106.00(10) . . ?
H8AA C8A H8AB 108.7 . . ?
C7A C8A H8AA 110.5 . . ?
C7A C8A H8AB 110.5 . . ?
C1B O1B Li1 108.4(6) . . ?
C8B O1B C1B 112.4(7) . . ?
C8B O1B Li1 107.8(6) . . ?
O1B C1B H1BA 110.5 . . ?
O1B C1B H1BB 110.5 . . ?
O1B C1B C2B 106.0(7) . . ?
H1BA C1B H1BB 108.7 . . ?
C2B C1B H1BA 110.5 . . ?
C2B C1B H1BB 110.5 . . ?
O1B C8B H8BA 108.8 . . ?
O1B C8B H8BB 108.8 . . ?
O1B C8B C7B 113.9(8) . . ?
H8BA C8B H8BB 107.7 . . ?
C7B C8B H8BA 108.8 . . ?
C7B C8B H8BB 108.8 . . ?
C3A O2A Li1 107.69(10) . . ?
C2A O2A C3A 113.45(9) . . ?
C2A O2A Li1 108.47(8) . . ?
O2A C3A H3AA 109.5 . . ?
O2A C3A H3AB 109.5 . . ?
O2A C3A C4A 110.54(10) . . ?
H3AA C3A H3AB 108.1 . . ?
C4A C3A H3AA 109.5 . . ?
C4A C3A H3AB 109.5 . . ?
C1A C2A H2AA 110.6 . . ?
C1A C2A H2AB 110.6 . . ?
O2A C2A C1A 105.79(9) . . ?
O2A C2A H2AA 110.6 . . ?
O2A C2A H2AB 110.6 . . ?
H2AA C2A H2AB 108.7 . . ?
C3B O2B Li1 108.1(6) . . ?
C2B O2B C3B 112.3(7) . . ?
C2B O2B Li1 111.6(6) . . ?
O2B C3B H3BA 110.7 . . ?
O2B C3B H3BB 110.7 . . ?
O2B C3B C4B 105.3(7) . . ?
H3BA C3B H3BB 108.8 . . ?
C4B C3B H3BA 110.7 . . ?
C4B C3B H3BB 110.7 . . ?
C1B C2B H2BA 108.9 . . ?
C1B C2B H2BB 108.9 . . ?
O2B C2B C1B 113.4(8) . . ?
O2B C2B H2BA 108.9 . . ?
O2B C2B H2BB 108.9 . . ?
H2BA C2B H2BB 107.7 . . ?
C4A O3A Li1 108.92(9) . . ?
C5A O3A C4A 113.14(9) . . ?
C5A O3A Li1 110.77(10) . . ?
C3A C4A H4AA 110.5 . . ?
C3A C4A H4AB 110.5 . . ?
O3A C4A C3A 106.03(10) . . ?
O3A C4A H4AA 110.5 . . ?
O3A C4A H4AB 110.5 . . ?
H4AA C4A H4AB 108.7 . . ?
O3A C5A H5AA 109.7 . . ?
O3A C5A H5AB 109.7 . . ?
O3A C5A C6A 109.91(9) . . ?
H5AA C5A H5AB 108.2 . . ?
C6A C5A H5AA 109.7 . . ?
C6A C5A H5AB 109.7 . . ?
C4B O3B C5B 113.2(9) . . ?
C4B O3B Li1 107.1(7) . . ?
C5B O3B Li1 111.4(6) . . ?
C3B C4B H4BA 108.7 . . ?
C3B C4B H4BB 108.7 . . ?
C3B C4B Li1 77.9(5) . . ?
O3B C4B C3B 114.1(8) . . ?
O3B C4B H4BA 108.7 . . ?
O3B C4B H4BB 108.7 . . ?
O3B C4B Li1 44.7(5) . . ?
H4BA C4B H4BB 107.6 . . ?
Li1 C4B H4BA 148.8 . . ?
Li1 C4B H4BB 98.3 . . ?
O3B C5B H5BA 110.5 . . ?
O3B C5B H5BB 110.5 . . ?
O3B C5B C6B 106.2(8) . . ?
H5BA C5B H5BB 108.7 . . ?
C6B C5B H5BA 110.5 . . ?
C6B C5B H5BB 110.5 . . ?
C6A O4A Li1 109.30(9) . . ?
C7A O4A C6A 113.03(10) . . ?
C7A O4A Li1 107.67(10) . . ?
C5A C6A H6AA 110.5 . . ?
C5A C6A H6AB 110.5 . . ?
O4A C6A C5A 106.27(10) . . ?
O4A C6A H6AA 110.5 . . ?
O4A C6A H6AB 110.5 . . ?
H6AA C6A H6AB 108.7 . . ?
C8A C7A H7AA 109.5 . . ?
C8A C7A H7AB 109.5 . . ?
O4A C7A C8A 110.56(10) . . ?
O4A C7A H7AA 109.5 . . ?
O4A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 108.1 . . ?
C6B O4B C7B 110.9(8) . . ?
C6B O4B Li1 109.2(7) . . ?
C7B O4B Li1 109.7(6) . . ?
C5B C6B H6BA 109.2 . . ?
C5B C6B H6BB 109.2 . . ?
O4B C6B C5B 112.0(8) . . ?
O4B C6B H6BA 109.2 . . ?
O4B C6B H6BB 109.2 . . ?
H6BA C6B H6BB 107.9 . . ?
C8B C7B H7BA 110.5 . . ?
C8B C7B H7BB 110.5 . . ?
O4B C7B C8B 106.1(8) . . ?
O4B C7B H7BA 110.5 . . ?
O4B C7B H7BB 110.5 . . ?
H7BA C7B H7BB 108.7 . . ?
S1 O5 Li1 139.78(7) . . ?
F3 C9 S1 110.68(7) . . ?
F3 C9 F2 107.57(8) . . ?
F2 C9 S1 111.43(7) . . ?
F1 C9 S1 111.93(7) . . ?
F1 C9 F3 107.54(9) . . ?
F1 C9 F2 107.48(8) . . ?
O1B Li1 C4B 123.4(3) . . ?
O2A Li1 O1A 80.57(7) . . ?
O2A Li1 O3A 81.49(8) . . ?
O2A Li1 O4A 133.84(9) . . ?
O2B Li1 O1B 79.7(3) . . ?
O2B Li1 C4B 55.8(4) . . ?
O2B Li1 O4B 132.8(3) . . ?
O3A Li1 O1A 131.89(9) . . ?
O3B Li1 O1B 133.4(3) . . ?
O3B Li1 O2B 83.3(3) . . ?
O3B Li1 C4B 28.3(4) . . ?
O3B Li1 O4B 80.1(3) . . ?
O4A Li1 O1A 81.39(8) . . ?
O4A Li1 O3A 79.77(7) . . ?
O4B Li1 O1B 80.5(3) . . ?
O4B Li1 C4B 104.0(4) . . ?
O5 Li1 O1A 117.11(9) . . ?
O5 Li1 O1B 116.3(2) . . ?
O5 Li1 O2A 108.72(9) . . ?
O5 Li1 O2B 110.5(2) . . ?
O5 Li1 O3A 110.89(9) . . ?
O5 Li1 O3B 110.2(3) . . ?
O5 Li1 C4B 111.3(2) . . ?
O5 Li1 O4A 117.34(9) . . ?
O5 Li1 O4B 116.6(3) . . ?

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
S1 O5 Li1 O1A 12.92(17) . . . . ?
S1 O5 Li1 O1B -3.8(3) . . . . ?
S1 O5 Li1 O2A 101.73(12) . . . . ?
S1 O5 Li1 O2B 84.5(3) . . . . ?
S1 O5 Li1 O3A -170.45(8) . . . . ?
S1 O5 Li1 O3B 174.9(3) . . . . ?
S1 O5 Li1 C4B 144.6(3) . . . . ?
S1 O5 Li1 O4A -81.40(14) . . . . ?
S1 O5 Li1 O4B -96.3(3) . . . . ?
O1A C1A C2A O2A -55.90(12) . . . . ?
O1A C8A C7A O4A -56.98(13) . . . . ?
C1A O1A C8A C7A 166.33(10) . . . . ?
C8A O1A C1A C2A -86.38(12) . . . . ?
O1B C1B C2B O2B 50.4(10) . . . . ?
O1B C8B C7B O4B 53.2(11) . . . . ?
C1B O1B C8B C7B 84.6(10) . . . . ?
C8B O1B C1B C2B -162.4(8) . . . . ?
O2A C3A C4A O3A -56.41(13) . . . . ?
C3A O2A C2A C1A 167.78(10) . . . . ?
C2A O2A C3A C4A -80.35(13) . . . . ?
O2B C3B C4B O3B 53.7(11) . . . . ?
O2B C3B C4B Li1 27.0(6) . . . . ?
C3B O2B C2B C1B 90.9(10) . . . . ?
C2B O2B C3B C4B -162.2(8) . . . . ?
O3A C5A C6A O4A -53.11(13) . . . . ?
C4A O3A C5A C6A -89.44(12) . . . . ?
C5A O3A C4A C3A 167.09(10) . . . . ?
O3B C5B C6B O4B 50.0(11) . . . . ?
C4B O3B C5B C6B -165.2(8) . . . . ?
C5B O3B C4B C3B 84.3(11) . . . . ?
C5B O3B C4B Li1 123.1(10) . . . . ?
C6A O4A C7A C8A -81.63(13) . . . . ?
C7A O4A C6A C5A 166.68(10) . . . . ?
C6B O4B C7B C8B -163.1(8) . . . . ?
C7B O4B C6B C5B 90.3(10) . . . . ?
O5 S1 C9 F3 -179.40(7) . . . . ?
O5 S1 C9 F2 60.94(8) . . . . ?
O5 S1 C9 F1 -59.45(8) . . . . ?
O7 S1 O5 Li1 29.30(13) . . . . ?
O7 S1 C9 F3 61.11(8) . . . . ?
O7 S1 C9 F2 -58.54(8) . . . . ?
O7 S1 C9 F1 -178.93(8) . . . . ?
O6 S1 O5 Li1 166.82(11) . . . . ?
O6 S1 C9 F3 -60.63(8) . . . . ?
O6 S1 C9 F2 179.71(7) . . . . ?
O6 S1 C9 F1 59.32(9) . . . . ?
C9 S1 O5 Li1 -81.65(12) . . . . ?
Li1 O1A C1A C2A 35.08(12) . . . . ?
Li1 O1A C8A C7A 44.47(12) . . . . ?
Li1 O1B C1B C2B -43.4(8) . . . . ?
Li1 O1B C8B C7B -34.7(9) . . . . ?
Li1 O2A C3A C4A 39.71(12) . . . . ?
Li1 O2A C2A C1A 48.18(11) . . . . ?
Li1 O2B C3B C4B -38.6(8) . . . . ?
Li1 O2B C2B C1B -30.7(10) . . . . ?
Li1 O3A C4A C3A 43.44(12) . . . . ?
Li1 O3A C5A C6A 33.19(12) . . . . ?
Li1 O3B C4B C3B -38.8(10) . . . . ?
Li1 O3B C5B C6B -44.5(9) . . . . ?
Li1 O4A C6A C5A 46.80(12) . . . . ?
Li1 O4A C7A C8A 39.18(13) . . . . ?
Li1 O4B C6B C5B -30.6(9) . . . . ?
Li1 O4B C7B C8B -42.4(8) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

_chemical_properties_physical    ', Moisture-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kr287pbca
_database_code_depnum_ccdc_archive 'CCDC 1499542'
_audit_update_record             
;
2016-08-17 deposited with the CCDC.
2016-10-14 downloaded from the CCDC.
;
_audit_creation_date             2016-08-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_publ_section_exptl              
;
Any special experimental details
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H32 F3 Li O7 S Si4, C H2 Cl2'
_chemical_formula_sum            'C14 H34 Cl2 F3 Li O7 S Si4'
_chemical_formula_weight         593.67
_chemical_melting_point          ?

# start Validation Reply Form

_vrf_PLAT097_kr287pbca           
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.08 eA-3  
RESPONSE: Remaining residual density results from disordered solvent molecule. Refinement was not possible.
;
# end Validation Reply Form

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.6745(7)
_cell_length_b                   24.0048(11)
_cell_length_c                   32.5952(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11481.9(9)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.186
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1750 before and 0.0618 after correction. The Ratio of minimum to maximum transmission is 0.9112. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4960
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.525
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.214
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            146908
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.327
_diffrn_reflns_theta_max         25.327
_diffrn_reflns_theta_min         2.107
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8049
_reflns_number_total             10456
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    
;
%$getVar(olex2_reference_short)%
;
_computing_publication_material  
;
%$getVar(olex2_reference_short)%
;
_computing_structure_refinement  
;
%$getVar(refinement_reference_short)%
;
_computing_structure_solution    
;
%$getVar(solution_reference_short)%
;
_refine_diff_density_max         2.079
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+31.7070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1273
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C23(H23A,H23B), C24(H24A,H24B), C12(H12A,
 H12B), C26(H26A,H26B), C25(H25A,H25B), C9(H9A,H9B), C14(H14A,H14B), C28(H28A,
 H28B)
2.b Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C16(H16A,H16B,H16C), C3(H3A,H3B,H3C), C17(H17A,H17B,H17C),
 C20(H20A,H20B,H20C), C15(H15A,H15B,H15C), C2(H2A,H2B,H2C), C18(H18A,H18B,H18C),
  C19(H19A,H19B,H19C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C21(H21A,H21B,H21C),
 C1(H1A,H1B,H1C), C22(H22A,H22B,H22C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O8 O 0.35319(15) 0.47420(9) 0.18983(6) 0.0150(5) Uani 1 1 d . . . . .
O9 O 0.36407(14) 0.49704(9) 0.09749(6) 0.0115(5) Uani 1 1 d . . . . .
O10 O 0.15747(15) 0.48343(9) 0.11328(7) 0.0163(5) Uani 1 1 d . . . . .
O11 O 0.17497(15) 0.45793(9) 0.19209(7) 0.0166(5) Uani 1 1 d . . . . .
O4 O 0.82816(15) 0.79318(9) 0.19239(7) 0.0163(5) Uani 1 1 d . . . . .
O2 O 0.63812(14) 0.75683(9) 0.09619(6) 0.0115(5) Uani 1 1 d . . . . .
O1 O 0.65048(15) 0.77470(9) 0.18993(6) 0.0137(5) Uani 1 1 d . . . . .
O3 O 0.84584(15) 0.76910(10) 0.11371(7) 0.0170(5) Uani 1 1 d . . . . .
C4 C 0.4832(2) 0.82940(14) 0.08591(11) 0.0192(8) Uani 1 1 d . . . . .
H4A H 0.4210 0.8346 0.0943 0.029 Uiso 1 1 calc R . . . .
H4B H 0.5186 0.8612 0.0940 0.029 Uiso 1 1 calc R . . . .
H4C H 0.4858 0.8253 0.0566 0.029 Uiso 1 1 calc R . . . .
C16 C 0.5197(2) 0.41358(13) 0.20298(10) 0.0179(7) Uani 1 1 d . . . . .
H16A H 0.5844 0.4151 0.1987 0.027 Uiso 1 1 calc R . . . .
H16B H 0.5071 0.4109 0.2318 0.027 Uiso 1 1 calc R . . . .
H16C H 0.4952 0.3816 0.1892 0.027 Uiso 1 1 calc R . . . .
C3 C 0.4590(2) 0.70494(14) 0.09627(10) 0.0182(7) Uani 1 1 d . . . . .
H3A H 0.3973 0.7111 0.1048 0.027 Uiso 1 1 calc R . . . .
H3B H 0.4608 0.7000 0.0670 0.027 Uiso 1 1 calc R . . . .
H3C H 0.4825 0.6722 0.1094 0.027 Uiso 1 1 calc R . . . .
C17 C 0.5150(2) 0.42115(14) 0.08540(11) 0.0192(8) Uani 1 1 d . . . . .
H17A H 0.5773 0.4147 0.0932 0.029 Uiso 1 1 calc R . . . .
H17B H 0.4784 0.3900 0.0937 0.029 Uiso 1 1 calc R . . . .
H17C H 0.5113 0.4255 0.0562 0.029 Uiso 1 1 calc R . . . .
C20 C 0.3406(3) 0.59048(14) 0.04180(11) 0.0240(8) Uani 1 1 d . . . . .
H20A H 0.3113 0.6006 0.0166 0.036 Uiso 1 1 calc R . . . .
H20B H 0.3186 0.6139 0.0635 0.036 Uiso 1 1 calc R . . . .
H20C H 0.4053 0.5951 0.0390 0.036 Uiso 1 1 calc R . . . .
C27 C 0.3027(2) 0.28441(14) 0.09317(10) 0.0185(8) Uani 1 1 d . . . . .
C10 C 0.9087(2) 0.76423(14) 0.18093(10) 0.0173(7) Uani 1 1 d . . . . .
H10A H 0.8998 0.7243 0.1835 0.021 Uiso 1 1 calc R . . . .
H10B H 0.9592 0.7752 0.1983 0.021 Uiso 1 1 calc R . . . .
C13 C 0.6951(2) 0.96065(14) 0.08752(11) 0.0192(8) Uani 1 1 d . . . . .
C11 C 0.7866(2) 0.77218(16) 0.22907(10) 0.0213(8) Uani 1 1 d . . . . .
H11A H 0.8178 0.7863 0.2532 0.026 Uiso 1 1 calc R . . . .
H11B H 0.7886 0.7318 0.2295 0.026 Uiso 1 1 calc R . . . .
C23 C 0.0762(2) 0.47106(15) 0.13644(10) 0.0191(8) Uani 1 1 d . . . . .
H23A H 0.0617 0.4318 0.1343 0.023 Uiso 1 1 calc R . . . .
H23B H 0.0251 0.4923 0.1259 0.023 Uiso 1 1 calc R . . . .
C24 C 0.0940(2) 0.48635(14) 0.18035(10) 0.0180(7) Uani 1 1 d . . . . .
H24A H 0.1020 0.5263 0.1830 0.022 Uiso 1 1 calc R . . . .
H24B H 0.0434 0.4749 0.1975 0.022 Uiso 1 1 calc R . . . .
F3 F 0.61557(15) 0.94643(9) 0.07125(6) 0.0317(5) Uani 1 1 d . . . . .
F4 F 0.23357(15) 0.29251(11) 0.06777(6) 0.0350(6) Uani 1 1 d . . . . .
F1 F 0.75935(16) 0.94190(11) 0.06253(6) 0.0397(6) Uani 1 1 d . . . . .
F6 F 0.37770(14) 0.30114(10) 0.07446(6) 0.0312(5) Uani 1 1 d . . . . .
F2 F 0.69939(18) 1.01590(9) 0.08702(7) 0.0383(6) Uani 1 1 d . . . . .
F5 F 0.31024(19) 0.22952(9) 0.09848(7) 0.0434(7) Uani 1 1 d . . . . .
O14 O 0.20379(17) 0.29503(11) 0.15739(8) 0.0293(6) Uani 1 1 d . . . . .
O7 O 0.79481(16) 0.95628(11) 0.15194(7) 0.0249(6) Uani 1 1 d . . . . .
O13 O 0.36668(18) 0.30538(11) 0.16502(8) 0.0296(6) Uani 1 1 d . . . . .
O6 O 0.63136(17) 0.95494(11) 0.16106(7) 0.0261(6) Uani 1 1 d . . . . .
O12 O 0.2792(2) 0.37682(10) 0.13014(8) 0.0340(7) Uani 1 1 d . . . . .
O5 O 0.7079(2) 0.87419(10) 0.13295(8) 0.0312(7) Uani 1 1 d . . . . .
C15 C 0.5127(3) 0.54076(14) 0.20788(11) 0.0224(8) Uani 1 1 d . . . . .
H15A H 0.5773 0.5427 0.2035 0.034 Uiso 1 1 calc R . . . .
H15B H 0.4843 0.5734 0.1966 0.034 Uiso 1 1 calc R . . . .
H15C H 0.5005 0.5388 0.2368 0.034 Uiso 1 1 calc R . . . .
C12 C 0.6897(3) 0.79228(16) 0.22820(10) 0.0234(8) Uani 1 1 d . . . . .
H12A H 0.6559 0.7766 0.2510 0.028 Uiso 1 1 calc R . . . .
H12B H 0.6879 0.8326 0.2304 0.028 Uiso 1 1 calc R . . . .
C2 C 0.4879(3) 0.71176(15) 0.20805(11) 0.0251(9) Uani 1 1 d . . . . .
H2A H 0.4233 0.7110 0.2036 0.038 Uiso 1 1 calc R . . . .
H2B H 0.5148 0.6785 0.1970 0.038 Uiso 1 1 calc R . . . .
H2C H 0.5002 0.7138 0.2369 0.038 Uiso 1 1 calc R . . . .
C18 C 0.5454(2) 0.54590(14) 0.09613(10) 0.0171(7) Uani 1 1 d . . . . .
H18A H 0.6073 0.5387 0.1040 0.026 Uiso 1 1 calc R . . . .
H18B H 0.5423 0.5513 0.0670 0.026 Uiso 1 1 calc R . . . .
H18C H 0.5240 0.5788 0.1098 0.026 Uiso 1 1 calc R . . . .
C19 C 0.3576(3) 0.47176(17) 0.01164(10) 0.0269(9) Uani 1 1 d . . . . .
H19A H 0.3295 0.4827 -0.0137 0.040 Uiso 1 1 calc R . . . .
H19B H 0.4225 0.4758 0.0094 0.040 Uiso 1 1 calc R . . . .
H19C H 0.3430 0.4336 0.0174 0.040 Uiso 1 1 calc R . . . .
C26 C 0.3138(2) 0.45770(16) 0.22810(10) 0.0205(8) Uani 1 1 d . . . . .
H26A H 0.3479 0.4736 0.2508 0.025 Uiso 1 1 calc R . . . .
H26B H 0.3146 0.4175 0.2307 0.025 Uiso 1 1 calc R . . . .
C5 C 0.6614(3) 0.79707(14) 0.01334(10) 0.0208(8) Uani 1 1 d . . . . .
H5A H 0.6908 0.7884 -0.0122 0.031 Uiso 1 1 calc R . . . .
H5B H 0.5967 0.7986 0.0093 0.031 Uiso 1 1 calc R . . . .
H5C H 0.6826 0.8325 0.0231 0.031 Uiso 1 1 calc R . . . .
C8 C 0.8963(3) 0.67084(17) 0.06838(14) 0.0397(11) Uani 1 1 d . . . . .
H8A H 0.8957 0.6550 0.0413 0.060 Uiso 1 1 calc R . . . .
H8B H 0.9580 0.6734 0.0780 0.060 Uiso 1 1 calc R . . . .
H8C H 0.8618 0.6476 0.0866 0.060 Uiso 1 1 calc R . . . .
C25 C 0.2174(2) 0.47883(15) 0.22846(10) 0.0207(8) Uani 1 1 d . . . . .
H25A H 0.1856 0.4656 0.2526 0.025 Uiso 1 1 calc R . . . .
H25B H 0.2166 0.5192 0.2286 0.025 Uiso 1 1 calc R . . . .
C21 C 0.1108(3) 0.44891(18) 0.03039(11) 0.0328(10) Uani 1 1 d . . . . .
H21A H 0.1120 0.4616 0.0025 0.049 Uiso 1 1 calc R . . . .
H21B H 0.1468 0.4157 0.0329 0.049 Uiso 1 1 calc R . . . .
H21C H 0.0491 0.4411 0.0383 0.049 Uiso 1 1 calc R . . . .
C1 C 0.4887(2) 0.83889(14) 0.20268(10) 0.0198(8) Uani 1 1 d . . . . .
H1A H 0.4240 0.8390 0.1984 0.030 Uiso 1 1 calc R . . . .
H1B H 0.5014 0.8414 0.2315 0.030 Uiso 1 1 calc R . . . .
H1C H 0.5154 0.8702 0.1888 0.030 Uiso 1 1 calc R . . . .
C22 C 0.0900(3) 0.56869(18) 0.05928(14) 0.0376(11) Uani 1 1 d . . . . .
H22A H 0.0905 0.5807 0.0312 0.056 Uiso 1 1 calc R . . . .
H22B H 0.0284 0.5615 0.0677 0.056 Uiso 1 1 calc R . . . .
H22C H 0.1156 0.5973 0.0763 0.056 Uiso 1 1 calc R . . . .
C6 C 0.6522(3) 0.67268(14) 0.03232(11) 0.0217(8) Uani 1 1 d . . . . .
H6A H 0.6824 0.6651 0.0068 0.032 Uiso 1 1 calc R . . . .
H6B H 0.6680 0.6444 0.0519 0.032 Uiso 1 1 calc R . . . .
H6C H 0.5875 0.6727 0.0281 0.032 Uiso 1 1 calc R . . . .
Li2 Li 0.2671(4) 0.4554(2) 0.14355(17) 0.0176(12) Uani 1 1 d . . . . .
C7 C 0.9111(3) 0.78535(19) 0.03063(11) 0.0340(10) Uani 1 1 d . . . . .
H7A H 0.9097 0.7688 0.0038 0.051 Uiso 1 1 calc R . . . .
H7B H 0.8847 0.8219 0.0294 0.051 Uiso 1 1 calc R . . . .
H7C H 0.9730 0.7880 0.0399 0.051 Uiso 1 1 calc R . . . .
Li1 Li 0.7349(4) 0.7965(2) 0.14384(16) 0.0155(12) Uani 1 1 d . . . . .
C9 C 0.9275(2) 0.77961(15) 0.13709(10) 0.0183(8) Uani 1 1 d . . . . .
H9A H 0.9441 0.8186 0.1352 0.022 Uiso 1 1 calc R . . . .
H9B H 0.9775 0.7575 0.1265 0.022 Uiso 1 1 calc R . . . .
S2 S 0.28640(6) 0.31933(3) 0.14240(2) 0.01494(19) Uani 1 1 d . . . . .
Si5 Si 0.46627(6) 0.47758(4) 0.18217(3) 0.0118(2) Uani 1 1 d . . . . .
Si4 Si 0.84485(6) 0.74154(4) 0.06683(3) 0.0143(2) Uani 1 1 d . . . . .
Si1 Si 0.53746(6) 0.77362(4) 0.18205(3) 0.0122(2) Uani 1 1 d . . . . .
Si2 Si 0.52975(6) 0.76599(3) 0.11069(3) 0.01040(19) Uani 1 1 d . . . . .
S1 S 0.70894(6) 0.93351(3) 0.13961(2) 0.01413(18) Uani 1 1 d . . . . .
Si6 Si 0.47266(6) 0.48553(3) 0.11086(3) 0.01032(19) Uani 1 1 d . . . . .
Si3 Si 0.68881(6) 0.74210(4) 0.05193(3) 0.01089(19) Uani 1 1 d . . . . .
Si8 Si 0.15849(6) 0.50406(4) 0.06450(3) 0.0145(2) Uani 1 1 d . . . . .
Si7 Si 0.31468(6) 0.51658(3) 0.05392(3) 0.01035(19) Uani 1 1 d . . . . .
Cl2 Cl 0.71922(8) 0.64166(4) 0.15846(4) 0.0419(3) Uani 1 1 d . . . . .
Cl4 Cl 0.26882(8) 0.61489(5) 0.16087(4) 0.0428(3) Uani 1 1 d . . . . .
Cl1 Cl 0.84642(10) 0.60026(5) 0.21962(4) 0.0561(4) Uani 1 1 d . . . . .
Cl3 Cl 0.08716(11) 0.65272(6) 0.18297(6) 0.0902(6) Uani 1 1 d . . . . .
C14 C 0.7895(3) 0.58586(16) 0.17385(13) 0.0361(10) Uani 1 1 d . . . . .
H14A H 0.7525 0.5527 0.1774 0.043 Uiso 1 1 calc R . . . .
H14B H 0.8339 0.5783 0.1525 0.043 Uiso 1 1 calc R . . . .
C28 C 0.2047(4) 0.66381(18) 0.18888(14) 0.0493(13) Uani 1 1 d . . . . .
H28A H 0.2205 0.6611 0.2177 0.059 Uiso 1 1 calc R . . . .
H28B H 0.2198 0.7011 0.1796 0.059 Uiso 1 1 calc R . . . .


_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
O8 C26 1.431(4) . ?
O8 Li2 2.018(6) . ?
O8 Si5 1.680(2) . ?
O9 Li2 2.297(6) . ?
O9 Si6 1.675(2) . ?
O9 Si7 1.662(2) . ?
O10 C23 1.442(4) . ?
O10 Li2 2.003(6) . ?
O10 Si8 1.666(2) . ?
O11 C24 1.423(4) . ?
O11 C25 1.430(4) . ?
O11 Li2 2.082(6) . ?
O4 C10 1.420(4) . ?
O4 C11 1.434(4) . ?
O4 Li1 2.093(6) . ?
O2 Li1 2.310(6) . ?
O2 Si2 1.674(2) . ?
O2 Si3 1.661(2) . ?
O1 C12 1.437(4) . ?
O1 Li1 2.017(6) . ?
O1 Si1 1.678(2) . ?
O3 Li1 2.011(6) . ?
O3 C9 1.443(4) . ?
O3 Si4 1.665(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 Si2 1.854(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 Si5 1.853(3) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 Si2 1.856(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 Si6 1.861(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 Si7 1.857(3) . ?
C27 F4 1.324(4) . ?
C27 F6 1.321(4) . ?
C27 F5 1.334(4) . ?
C27 S2 1.826(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.501(4) . ?
C13 F3 1.327(4) . ?
C13 F1 1.324(4) . ?
C13 F2 1.328(4) . ?
C13 S1 1.830(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.501(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.500(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
O14 S2 1.431(3) . ?
O7 S1 1.431(2) . ?
O13 S2 1.430(3) . ?
O6 S1 1.432(3) . ?
O12 Li2 1.945(6) . ?
O12 S2 1.440(3) . ?
O5 Li1 1.940(6) . ?
O5 S1 1.440(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 Si5 1.862(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 Si1 1.858(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 Si6 1.863(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 Si7 1.859(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C25 1.503(5) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 Si3 1.867(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 Si4 1.858(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 Si8 1.865(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 Si1 1.849(3) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 Si8 1.857(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 Si3 1.864(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 Si4 1.855(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
Si5 Si6 2.3341(12) . ?
Si4 Si3 2.3408(13) . ?
Si1 Si2 2.3359(12) . ?
Si8 Si7 2.3373(13) . ?
Cl2 C14 1.763(4) . ?
Cl4 C28 1.760(5) . ?
Cl1 C14 1.744(4) . ?
Cl3 C28 1.756(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?

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
C26 O8 Li2 109.7(3) . . ?
C26 O8 Si5 122.8(2) . . ?
Si5 O8 Li2 121.2(2) . . ?
Si6 O9 Li2 110.34(17) . . ?
Si7 O9 Li2 114.27(18) . . ?
Si7 O9 Si6 133.14(14) . . ?
C23 O10 Li2 109.7(2) . . ?
C23 O10 Si8 124.6(2) . . ?
Si8 O10 Li2 124.2(2) . . ?
C24 O11 C25 114.7(3) . . ?
C24 O11 Li2 110.6(2) . . ?
C25 O11 Li2 110.9(2) . . ?
C10 O4 C11 113.7(2) . . ?
C10 O4 Li1 111.3(2) . . ?
C11 O4 Li1 111.4(2) . . ?
Si2 O2 Li1 109.90(17) . . ?
Si3 O2 Li1 113.34(18) . . ?
Si3 O2 Si2 134.33(14) . . ?
C12 O1 Li1 108.9(3) . . ?
C12 O1 Si1 122.2(2) . . ?
Si1 O1 Li1 119.8(2) . . ?
C9 O3 Li1 110.9(2) . . ?
C9 O3 Si4 124.2(2) . . ?
Si4 O3 Li1 124.8(2) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si5 C16 H16A 109.5 . . ?
Si5 C16 H16B 109.5 . . ?
Si5 C16 H16C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si7 C20 H20A 109.5 . . ?
Si7 C20 H20B 109.5 . . ?
Si7 C20 H20C 109.5 . . ?
F4 C27 F5 106.9(3) . . ?
F4 C27 S2 112.4(2) . . ?
F6 C27 F4 107.8(3) . . ?
F6 C27 F5 106.9(3) . . ?
F6 C27 S2 112.0(2) . . ?
F5 C27 S2 110.5(2) . . ?
O4 C10 H10A 110.4 . . ?
O4 C10 H10B 110.4 . . ?
O4 C10 C9 106.5(3) . . ?
H10A C10 H10B 108.6 . . ?
C9 C10 H10A 110.4 . . ?
C9 C10 H10B 110.4 . . ?
F3 C13 F2 107.1(3) . . ?
F3 C13 S1 112.1(2) . . ?
F1 C13 F3 107.0(3) . . ?
F1 C13 F2 107.4(3) . . ?
F1 C13 S1 111.8(2) . . ?
F2 C13 S1 111.2(2) . . ?
O4 C11 H11A 110.6 . . ?
O4 C11 H11B 110.6 . . ?
O4 C11 C12 105.9(3) . . ?
H11A C11 H11B 108.7 . . ?
C12 C11 H11A 110.6 . . ?
C12 C11 H11B 110.6 . . ?
O10 C23 H23A 110.2 . . ?
O10 C23 H23B 110.2 . . ?
O10 C23 C24 107.8(3) . . ?
H23A C23 H23B 108.5 . . ?
C24 C23 H23A 110.2 . . ?
C24 C23 H23B 110.2 . . ?
O11 C24 C23 106.5(3) . . ?
O11 C24 H24A 110.4 . . ?
O11 C24 H24B 110.4 . . ?
C23 C24 H24A 110.4 . . ?
C23 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
S2 O12 Li2 150.9(2) . . ?
S1 O5 Li1 157.0(2) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si5 C15 H15A 109.5 . . ?
Si5 C15 H15B 109.5 . . ?
Si5 C15 H15C 109.5 . . ?
O1 C12 C11 107.5(3) . . ?
O1 C12 H12A 110.2 . . ?
O1 C12 H12B 110.2 . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si7 C19 H19A 109.5 . . ?
Si7 C19 H19B 109.5 . . ?
Si7 C19 H19C 109.5 . . ?
O8 C26 H26A 110.3 . . ?
O8 C26 H26B 110.3 . . ?
O8 C26 C25 107.1(3) . . ?
H26A C26 H26B 108.6 . . ?
C25 C26 H26A 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si4 C8 H8A 109.5 . . ?
Si4 C8 H8B 109.5 . . ?
Si4 C8 H8C 109.5 . . ?
O11 C25 C26 106.6(3) . . ?
O11 C25 H25A 110.4 . . ?
O11 C25 H25B 110.4 . . ?
C26 C25 H25A 110.4 . . ?
C26 C25 H25B 110.4 . . ?
H25A C25 H25B 108.6 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si8 C21 H21A 109.5 . . ?
Si8 C21 H21B 109.5 . . ?
Si8 C21 H21C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si8 C22 H22A 109.5 . . ?
Si8 C22 H22B 109.5 . . ?
Si8 C22 H22C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
O8 Li2 O9 90.2(2) . . ?
O8 Li2 O11 80.3(2) . . ?
O10 Li2 O8 142.7(3) . . ?
O10 Li2 O9 91.7(2) . . ?
O10 Li2 O11 81.0(2) . . ?
O11 Li2 O9 152.4(3) . . ?
O12 Li2 O8 109.1(3) . . ?
O12 Li2 O9 102.6(3) . . ?
O12 Li2 O10 106.7(3) . . ?
O12 Li2 O11 104.9(3) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
O4 Li1 O2 153.5(3) . . ?
O1 Li1 O4 80.1(2) . . ?
O1 Li1 O2 90.9(2) . . ?
O3 Li1 O4 80.1(2) . . ?
O3 Li1 O2 92.0(2) . . ?
O3 Li1 O1 140.9(3) . . ?
O5 Li1 O4 108.0(3) . . ?
O5 Li1 O2 98.5(2) . . ?
O5 Li1 O1 105.0(3) . . ?
O5 Li1 O3 113.0(3) . . ?
O3 C9 C10 107.9(3) . . ?
O3 C9 H9A 110.1 . . ?
O3 C9 H9B 110.1 . . ?
C10 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
O14 S2 C27 102.94(15) . . ?
O14 S2 O12 115.04(17) . . ?
O13 S2 C27 103.75(16) . . ?
O13 S2 O14 115.24(16) . . ?
O13 S2 O12 115.33(18) . . ?
O12 S2 C27 101.86(16) . . ?
O8 Si5 C16 108.86(14) . . ?
O8 Si5 C15 109.51(15) . . ?
O8 Si5 Si6 101.05(8) . . ?
C16 Si5 C15 110.83(16) . . ?
C16 Si5 Si6 114.54(11) . . ?
C15 Si5 Si6 111.52(12) . . ?
O3 Si4 C8 109.54(17) . . ?
O3 Si4 C7 110.72(16) . . ?
O3 Si4 Si3 101.34(9) . . ?
C8 Si4 Si3 114.11(15) . . ?
C7 Si4 C8 108.8(2) . . ?
C7 Si4 Si3 112.15(13) . . ?
O1 Si1 C2 109.21(15) . . ?
O1 Si1 C1 108.27(14) . . ?
O1 Si1 Si2 101.63(8) . . ?
C2 Si1 Si2 111.88(12) . . ?
C1 Si1 C2 111.10(16) . . ?
C1 Si1 Si2 114.20(12) . . ?
O2 Si2 C4 109.57(14) . . ?
O2 Si2 C3 110.85(14) . . ?
O2 Si2 Si1 104.21(8) . . ?
C4 Si2 C3 109.39(16) . . ?
C4 Si2 Si1 112.79(12) . . ?
C3 Si2 Si1 109.95(11) . . ?
O7 S1 C13 102.83(16) . . ?
O7 S1 O6 115.19(16) . . ?
O7 S1 O5 115.44(16) . . ?
O6 S1 C13 103.73(16) . . ?
O6 S1 O5 114.83(17) . . ?
O5 S1 C13 102.19(15) . . ?
O9 Si6 C17 109.80(14) . . ?
O9 Si6 C18 110.47(13) . . ?
O9 Si6 Si5 103.55(8) . . ?
C17 Si6 C18 109.86(16) . . ?
C17 Si6 Si5 112.93(12) . . ?
C18 Si6 Si5 110.08(11) . . ?
O2 Si3 C5 109.77(14) . . ?
O2 Si3 C6 111.06(14) . . ?
O2 Si3 Si4 105.02(9) . . ?
C5 Si3 Si4 110.77(12) . . ?
C6 Si3 C5 109.80(16) . . ?
C6 Si3 Si4 110.35(13) . . ?
O10 Si8 C21 110.77(15) . . ?
O10 Si8 C22 109.34(17) . . ?
O10 Si8 Si7 100.82(9) . . ?
C21 Si8 Si7 111.81(14) . . ?
C22 Si8 C21 109.6(2) . . ?
C22 Si8 Si7 114.21(14) . . ?
O9 Si7 C20 111.25(14) . . ?
O9 Si7 C19 108.81(14) . . ?
O9 Si7 Si8 105.39(9) . . ?
C20 Si7 C19 109.02(18) . . ?
C20 Si7 Si8 110.79(13) . . ?
C19 Si7 Si8 111.55(13) . . ?
Cl2 C14 H14A 109.2 . . ?
Cl2 C14 H14B 109.2 . . ?
Cl1 C14 Cl2 111.9(2) . . ?
Cl1 C14 H14A 109.2 . . ?
Cl1 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
Cl4 C28 H28A 109.3 . . ?
Cl4 C28 H28B 109.3 . . ?
Cl3 C28 Cl4 111.5(2) . . ?
Cl3 C28 H28A 109.3 . . ?
Cl3 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?

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
O8 C26 C25 O11 54.4(3) . . . . ?
O10 C23 C24 O11 -53.9(3) . . . . ?
O4 C10 C9 O3 -52.7(3) . . . . ?
O4 C11 C12 O1 54.5(4) . . . . ?
C10 O4 C11 C12 -160.3(3) . . . . ?
C11 O4 C10 C9 164.1(3) . . . . ?
C23 O10 Si8 C21 -63.3(3) . . . . ?
C23 O10 Si8 C22 57.6(3) . . . . ?
C23 O10 Si8 Si7 178.2(2) . . . . ?
C24 O11 C25 C26 -161.7(3) . . . . ?
F3 C13 S1 O7 -176.5(2) . . . . ?
F3 C13 S1 O6 -56.2(3) . . . . ?
F3 C13 S1 O5 63.5(3) . . . . ?
F4 C27 S2 O14 59.2(3) . . . . ?
F4 C27 S2 O13 179.6(2) . . . . ?
F4 C27 S2 O12 -60.3(3) . . . . ?
F1 C13 S1 O7 63.3(3) . . . . ?
F1 C13 S1 O6 -176.3(2) . . . . ?
F1 C13 S1 O5 -56.7(3) . . . . ?
F6 C27 S2 O14 -179.2(2) . . . . ?
F6 C27 S2 O13 -58.8(3) . . . . ?
F6 C27 S2 O12 61.3(3) . . . . ?
F2 C13 S1 O7 -56.6(3) . . . . ?
F2 C13 S1 O6 63.7(3) . . . . ?
F2 C13 S1 O5 -176.6(3) . . . . ?
F5 C27 S2 O14 -60.1(3) . . . . ?
F5 C27 S2 O13 60.3(3) . . . . ?
F5 C27 S2 O12 -179.6(3) . . . . ?
C12 O1 Si1 C2 -77.0(3) . . . . ?
C12 O1 Si1 C1 44.1(3) . . . . ?
C12 O1 Si1 Si2 164.7(2) . . . . ?
C26 O8 Si5 C16 45.9(3) . . . . ?
C26 O8 Si5 C15 -75.4(3) . . . . ?
C26 O8 Si5 Si6 166.9(2) . . . . ?
C25 O11 C24 C23 163.1(3) . . . . ?
Li2 O8 C26 C25 -47.6(3) . . . . ?
Li2 O8 Si5 C16 -103.3(2) . . . . ?
Li2 O8 Si5 C15 135.4(2) . . . . ?
Li2 O8 Si5 Si6 17.7(2) . . . . ?
Li2 O9 Si6 C17 91.3(2) . . . . ?
Li2 O9 Si6 C18 -147.4(2) . . . . ?
Li2 O9 Si6 Si5 -29.56(18) . . . . ?
Li2 O9 Si7 C20 128.8(2) . . . . ?
Li2 O9 Si7 C19 -111.1(2) . . . . ?
Li2 O9 Si7 Si8 8.66(19) . . . . ?
Li2 O10 C23 C24 45.3(3) . . . . ?
Li2 O10 Si8 C21 101.7(3) . . . . ?
Li2 O10 Si8 C22 -137.4(3) . . . . ?
Li2 O10 Si8 Si7 -16.7(2) . . . . ?
Li2 O11 C24 C23 36.7(3) . . . . ?
Li2 O11 C25 C26 -35.5(3) . . . . ?
Li2 O12 S2 C27 -176.4(5) . . . . ?
Li2 O12 S2 O14 73.0(6) . . . . ?
Li2 O12 S2 O13 -64.8(6) . . . . ?
Li1 O4 C10 C9 37.3(3) . . . . ?
Li1 O4 C11 C12 -33.6(3) . . . . ?
Li1 O2 Si2 C4 94.4(2) . . . . ?
Li1 O2 Si2 C3 -144.82(19) . . . . ?
Li1 O2 Si2 Si1 -26.58(18) . . . . ?
Li1 O2 Si3 C5 -100.7(2) . . . . ?
Li1 O2 Si3 C6 137.7(2) . . . . ?
Li1 O2 Si3 Si4 18.41(18) . . . . ?
Li1 O1 C12 C11 -49.8(4) . . . . ?
Li1 O1 Si1 C2 139.6(2) . . . . ?
Li1 O1 Si1 C1 -99.3(2) . . . . ?
Li1 O1 Si1 Si2 21.3(2) . . . . ?
Li1 O3 C9 C10 43.7(3) . . . . ?
Li1 O3 Si4 C8 -123.1(3) . . . . ?
Li1 O3 Si4 C7 116.9(3) . . . . ?
Li1 O3 Si4 Si3 -2.3(2) . . . . ?
Li1 O5 S1 C13 153.2(7) . . . . ?
Li1 O5 S1 O7 42.4(7) . . . . ?
Li1 O5 S1 O6 -95.3(7) . . . . ?
C9 O3 Si4 C8 60.8(3) . . . . ?
C9 O3 Si4 C7 -59.1(3) . . . . ?
C9 O3 Si4 Si3 -178.3(2) . . . . ?
Si5 O8 C26 C25 160.1(2) . . . . ?
Si4 O3 C9 C10 -139.8(2) . . . . ?
Si1 O1 C12 C11 163.3(2) . . . . ?
Si2 O2 Si3 C5 59.3(2) . . . . ?
Si2 O2 Si3 C6 -62.3(2) . . . . ?
Si2 O2 Si3 Si4 178.42(16) . . . . ?
Si6 O9 Si7 C20 -70.3(2) . . . . ?
Si6 O9 Si7 C19 49.8(2) . . . . ?
Si6 O9 Si7 Si8 169.59(16) . . . . ?
Si3 O2 Si2 C4 -66.1(2) . . . . ?
Si3 O2 Si2 C3 54.7(2) . . . . ?
Si3 O2 Si2 Si1 172.92(16) . . . . ?
Si8 O10 C23 C24 -147.8(2) . . . . ?
Si7 O9 Si6 C17 -70.2(2) . . . . ?
Si7 O9 Si6 C18 51.1(2) . . . . ?
Si7 O9 Si6 Si5 168.95(16) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
