# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_dn320blue
_database_code_depnum_ccdc_archive 'CCDC 1542038'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H72 Fe Li2 O10 Si4'
_chemical_formula_sum            'C64 H72 Fe Li2 O10 Si4'
_chemical_formula_weight         1183.30

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'
Fe Fe 0.3463 0.8444 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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.
;

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

_cell_length_a                   23.0163(7)
_cell_length_b                   14.0910(3)
_cell_length_c                   20.0026(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.909(2)
_cell_angle_gamma                90
_cell_volume                     6238.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9256
_cell_measurement_theta_min      3.32
_cell_measurement_theta_max      29.19

_exptl_crystal_description       fragment
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             2496
_exptl_transmission_factor_min   0.882
_exptl_transmission_factor_max   0.914
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.374
_shelx_estimated_absorpt_T_min   0.847
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'Spek, 2003'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39208
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.316
_diffrn_reflns_theta_max         29.197
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.953
_reflns_number_total             15812
_reflns_number_gt                12570
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_max     0.876
_reflns_Friedel_fraction_full    0.908

_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.
;

_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2002)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4812 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.390(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15812
_refine_ls_number_parameters     738
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.0915
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Fe1 Fe 0.70214(2) 0.71795(3) 0.90250(2) 0.01540(10) Uani 1 1 d . . . . .
Si1 Si 0.62124(4) 0.86742(7) 0.95421(5) 0.01681(19) Uani 1 1 d . . . . .
Si2 Si 0.74986(4) 0.84823(7) 1.03617(5) 0.01529(19) Uani 1 1 d . . . . .
Si3 Si 0.75929(4) 0.63591(7) 0.78576(5) 0.01591(19) Uani 1 1 d . . . . .
Si4 Si 0.68162(4) 0.50725(7) 0.84238(5) 0.0169(2) Uani 1 1 d . . . . .
O1 O 0.62532(11) 0.76831(18) 0.91708(13) 0.0200(5) Uani 1 1 d . . . . .
O2 O 0.68018(11) 0.88715(18) 1.02030(13) 0.0198(5) Uani 1 1 d . . . . .
O3 O 0.76196(11) 0.79912(17) 0.96901(12) 0.0175(5) Uani 1 1 d . . . . .
O4 O 0.54061(14) 0.5893(2) 0.92536(16) 0.0386(7) Uani 1 1 d . U . . .
O5 O 0.52583(17) 0.6879(3) 0.78119(18) 0.0532(10) Uani 1 1 d D . . . .
O6 O 0.76290(12) 0.70593(17) 0.84954(13) 0.0205(5) Uani 1 1 d . . . . .
O7 O 0.72730(11) 0.53457(17) 0.79551(13) 0.0197(5) Uani 1 1 d . . . . .
O8 O 0.65544(11) 0.60079(18) 0.86894(13) 0.0209(5) Uani 1 1 d . . . . .
O9 O 0.82476(14) 0.9169(2) 0.86866(15) 0.0287(6) Uani 1 1 d . . . . .
O10 O 0.89882(13) 0.7549(2) 0.95049(17) 0.0351(7) Uani 1 1 d . . . . .
Li1 Li 0.5821(3) 0.6607(5) 0.8716(3) 0.0255(14) Uani 1 1 d . . . . .
Li2 Li 0.8147(3) 0.7939(5) 0.9108(3) 0.0221(13) Uani 1 1 d . . . . .
C1 C 0.61838(16) 0.9656(3) 0.89004(19) 0.0215(7) Uani 1 1 d . . . . .
C2 C 0.6194(2) 1.0609(3) 0.9094(2) 0.0319(9) Uani 1 1 d . . . . .
H2 H 0.6181 1.0761 0.9552 0.038 Uiso 1 1 calc R U . . .
C3 C 0.6220(2) 1.1336(3) 0.8644(3) 0.0440(12) Uani 1 1 d . . . . .
H3 H 0.6225 1.1977 0.8793 0.053 Uiso 1 1 calc R U . . .
C4 C 0.6240(2) 1.1133(4) 0.7978(3) 0.0464(14) Uani 1 1 d . . . . .
H4 H 0.6261 1.1632 0.7666 0.056 Uiso 1 1 calc R U . . .
C5 C 0.6229(2) 1.0203(4) 0.7767(3) 0.0447(13) Uani 1 1 d . . . . .
H5 H 0.6241 1.0060 0.7307 0.054 Uiso 1 1 calc R U . . .
C6 C 0.62014(19) 0.9469(3) 0.8224(2) 0.0311(9) Uani 1 1 d . . . . .
H6 H 0.6194 0.8830 0.8070 0.037 Uiso 1 1 calc R U . . .
C7 C 0.55602(16) 0.8750(3) 0.99318(19) 0.0202(7) Uani 1 1 d . . . . .
C8 C 0.49814(18) 0.8431(3) 0.9582(2) 0.0296(9) Uani 1 1 d . . . . .
H8 H 0.4917 0.8141 0.9138 0.036 Uiso 1 1 calc R U . . .
C9 C 0.45002(19) 0.8527(4) 0.9866(2) 0.0384(11) Uani 1 1 d . . . . .
H9 H 0.4110 0.8307 0.9619 0.046 Uiso 1 1 calc R U . . .
C10 C 0.45883(19) 0.8943(4) 1.0507(2) 0.0365(11) Uani 1 1 d . . . . .
H10 H 0.4257 0.9018 1.0699 0.044 Uiso 1 1 calc R U . . .
C11 C 0.51554(19) 0.9252(3) 1.0876(2) 0.0331(10) Uani 1 1 d . . . . .
H11 H 0.5217 0.9527 1.1323 0.040 Uiso 1 1 calc R U . . .
C12 C 0.56350(18) 0.9156(3) 1.0585(2) 0.0259(8) Uani 1 1 d . . . . .
H12 H 0.6024 0.9374 1.0837 0.031 Uiso 1 1 calc R U . . .
C13 C 0.79787(16) 0.9544(2) 1.06940(17) 0.0165(7) Uani 1 1 d . . . . .
C14 C 0.77141(17) 1.0392(3) 1.08181(19) 0.0217(8) Uani 1 1 d . . . . .
H14 H 0.7286 1.0448 1.0681 0.026 Uiso 1 1 calc R U . . .
C15 C 0.80612(18) 1.1156(3) 1.1137(2) 0.0254(8) Uani 1 1 d . . . . .
H15 H 0.7871 1.1729 1.1213 0.031 Uiso 1 1 calc R U . . .
C16 C 0.86854(18) 1.1085(3) 1.1345(2) 0.0270(8) Uani 1 1 d . . . . .
H16 H 0.8924 1.1602 1.1574 0.032 Uiso 1 1 calc R U . . .
C17 C 0.89558(18) 1.0265(3) 1.1219(2) 0.0316(9) Uani 1 1 d . . . . .
H17 H 0.9384 1.0219 1.1351 0.038 Uiso 1 1 calc R U . . .
C18 C 0.86077(18) 0.9498(3) 1.0899(2) 0.0269(8) Uani 1 1 d . . . . .
H18 H 0.8803 0.8932 1.0818 0.032 Uiso 1 1 calc R U . . .
C19 C 0.76327(16) 0.7640(2) 1.11098(18) 0.0184(7) Uani 1 1 d . . . . .
C20 C 0.7361(2) 0.7806(3) 1.1641(2) 0.0303(9) Uani 1 1 d . . . . .
H20 H 0.7081 0.8314 1.1596 0.036 Uiso 1 1 calc R U . . .
C21 C 0.7488(2) 0.7250(3) 1.2230(2) 0.0367(11) Uani 1 1 d . . . . .
H21 H 0.7296 0.7376 1.2585 0.044 Uiso 1 1 calc R U . . .
C22 C 0.7896(2) 0.6510(3) 1.2307(2) 0.0364(11) Uani 1 1 d . . . . .
H22 H 0.7987 0.6131 1.2716 0.044 Uiso 1 1 calc R U . . .
C23 C 0.8170(2) 0.6323(3) 1.1786(2) 0.0358(10) Uani 1 1 d . . . . .
H23 H 0.8452 0.5818 1.1834 0.043 Uiso 1 1 calc R U . . .
C24 C 0.80297(19) 0.6882(3) 1.1192(2) 0.0269(8) Uani 1 1 d . . . . .
H24 H 0.8211 0.6740 1.0831 0.032 Uiso 1 1 calc R U . . .
C25 C 0.5744(3) 0.5662(5) 0.9951(3) 0.0640(16) Uani 1 1 d . U . . .
H25A H 0.5857 0.6243 1.0236 0.077 Uiso 1 1 calc R U . . .
H25B H 0.6116 0.5307 0.9954 0.077 Uiso 1 1 calc R U . . .
C26 C 0.5317(4) 0.5053(5) 1.0222(3) 0.0708(18) Uani 1 1 d . U . . .
H26A H 0.5352 0.4376 1.0108 0.085 Uiso 1 1 calc R U . . .
H26B H 0.5393 0.5123 1.0731 0.085 Uiso 1 1 calc R U . . .
C27 C 0.4715(4) 0.5444(6) 0.9844(4) 0.088(2) Uani 1 1 d . U . . .
H27A H 0.4394 0.4964 0.9807 0.105 Uiso 1 1 calc R U . . .
H27B H 0.4617 0.6012 1.0084 0.105 Uiso 1 1 calc R U . . .
C28 C 0.4779(2) 0.5694(5) 0.9151(4) 0.0600(16) Uani 1 1 d . U . . .
H28A H 0.4650 0.5159 0.8823 0.072 Uiso 1 1 calc R U . . .
H28B H 0.4531 0.6257 0.8963 0.072 Uiso 1 1 calc R U . . .
C29A C 0.5434(4) 0.6517(5) 0.7169(3) 0.0464(17) Uani 0.736(8) 1 d D . P A 1
H29A H 0.5875 0.6576 0.7240 0.056 Uiso 0.736(8) 1 calc R U P A 1
H29B H 0.5319 0.5842 0.7083 0.056 Uiso 0.736(8) 1 calc R U P A 1
C30A C 0.5099(4) 0.7118(6) 0.6565(4) 0.0430(12) Uani 0.736(8) 1 d D . P A 1
H30A H 0.5342 0.7221 0.6232 0.052 Uiso 0.736(8) 1 calc R U P A 1
H30B H 0.4708 0.6826 0.6317 0.052 Uiso 0.736(8) 1 calc R U P A 1
C31A C 0.5008(4) 0.8013(6) 0.6905(4) 0.0430(12) Uani 0.736(8) 1 d D . P A 1
H31A H 0.4657 0.8365 0.6613 0.052 Uiso 0.736(8) 1 calc R U P A 1
H31B H 0.5371 0.8421 0.6986 0.052 Uiso 0.736(8) 1 calc R U P A 1
C32A C 0.4898(15) 0.7728(14) 0.7577(6) 0.063(3) Uani 0.736(8) 1 d D . P A 1
H32A H 0.5020 0.8244 0.7924 0.075 Uiso 0.736(8) 1 calc R U P A 1
H32B H 0.4464 0.7592 0.7512 0.075 Uiso 0.736(8) 1 calc R U P A 1
C29B C 0.4994(10) 0.6282(13) 0.7293(8) 0.0464(17) Uani 0.264(8) 1 d D . P A -2
H29C H 0.4557 0.6190 0.7242 0.056 Uiso 0.264(8) 1 calc R U P A -2
H29D H 0.5202 0.5662 0.7326 0.056 Uiso 0.264(8) 1 calc R U P A -2
C31B C 0.4768(10) 0.7755(16) 0.6915(10) 0.0430(12) Uani 0.264(8) 1 d D . P A -2
H31C H 0.4884 0.8352 0.6724 0.052 Uiso 0.264(8) 1 calc R U P A -2
H31D H 0.4328 0.7657 0.6722 0.052 Uiso 0.264(8) 1 calc R U P A -2
C30B C 0.5119(12) 0.6924(16) 0.6748(11) 0.0430(12) Uani 0.264(8) 1 d D . P A -2
H30C H 0.4948 0.6680 0.6271 0.052 Uiso 0.264(8) 1 calc R U P A -2
H30D H 0.5554 0.7065 0.6830 0.052 Uiso 0.264(8) 1 calc R U P A -2
C32B C 0.494(4) 0.778(4) 0.7689(15) 0.063(3) Uani 0.264(8) 1 d D . P A -2
H32C H 0.5203 0.8327 0.7880 0.075 Uiso 0.264(8) 1 calc R U P A -2
H32D H 0.4579 0.7789 0.7873 0.075 Uiso 0.264(8) 1 calc R U P A -2
C33 C 0.71365(16) 0.6905(3) 0.70245(19) 0.0205(7) Uani 1 1 d . . . . .
C34 C 0.69010(18) 0.7817(3) 0.7004(2) 0.0289(8) Uani 1 1 d . . . . .
H34 H 0.6971 0.8175 0.7421 0.035 Uiso 1 1 calc R U . . .
C35 C 0.6563(2) 0.8212(3) 0.6379(3) 0.0388(11) Uani 1 1 d . . . . .
H35 H 0.6399 0.8831 0.6373 0.047 Uiso 1 1 calc R U . . .
C36 C 0.64681(19) 0.7708(4) 0.5772(3) 0.0410(12) Uani 1 1 d . . . . .
H36 H 0.6245 0.7986 0.5346 0.049 Uiso 1 1 calc R U . . .
C37 C 0.6693(2) 0.6804(4) 0.5776(2) 0.0386(11) Uani 1 1 d . . . . .
H37 H 0.6624 0.6455 0.5355 0.046 Uiso 1 1 calc R U . . .
C38 C 0.70217(18) 0.6406(3) 0.6399(2) 0.0280(9) Uani 1 1 d . . . . .
H38 H 0.7172 0.5779 0.6400 0.034 Uiso 1 1 calc R U . . .
C39 C 0.83617(16) 0.6051(3) 0.77803(18) 0.0183(7) Uani 1 1 d . . . . .
C40 C 0.86031(17) 0.6461(3) 0.72799(19) 0.0215(7) Uani 1 1 d . . . . .
H40 H 0.8364 0.6895 0.6955 0.026 Uiso 1 1 calc R U . . .
C41 C 0.91817(18) 0.6253(3) 0.7243(2) 0.0288(9) Uani 1 1 d . . . . .
H41 H 0.9335 0.6548 0.6900 0.035 Uiso 1 1 calc R U . . .
C42 C 0.95355(19) 0.5617(3) 0.7706(2) 0.0340(10) Uani 1 1 d . . . . .
H42 H 0.9932 0.5470 0.7681 0.041 Uiso 1 1 calc R U . . .
C43 C 0.9309(2) 0.5199(3) 0.8205(2) 0.0335(10) Uani 1 1 d . . . . .
H43 H 0.9551 0.4766 0.8527 0.040 Uiso 1 1 calc R U . . .
C44 C 0.87262(18) 0.5409(3) 0.82388(19) 0.0238(8) Uani 1 1 d . . . . .
H44 H 0.8574 0.5108 0.8581 0.029 Uiso 1 1 calc R U . . .
C45 C 0.62098(17) 0.4309(3) 0.78615(19) 0.0200(7) Uani 1 1 d . . . . .
C46 C 0.62352(19) 0.4009(3) 0.7210(2) 0.0285(9) Uani 1 1 d . . . . .
H46 H 0.6563 0.4209 0.7041 0.034 Uiso 1 1 calc R U . . .
C47 C 0.5794(2) 0.3425(3) 0.6798(2) 0.0328(10) Uani 1 1 d . . . . .
H47 H 0.5826 0.3222 0.6356 0.039 Uiso 1 1 calc R U . . .
C48 C 0.53121(19) 0.3141(3) 0.7029(2) 0.0317(9) Uani 1 1 d . . . . .
H48 H 0.5008 0.2746 0.6746 0.038 Uiso 1 1 calc R U . . .
C49 C 0.52714(19) 0.3429(3) 0.7669(2) 0.0324(9) Uani 1 1 d . . . . .
H49 H 0.4936 0.3237 0.7828 0.039 Uiso 1 1 calc R U . . .
C50 C 0.57171(18) 0.4002(3) 0.8089(2) 0.0273(8) Uani 1 1 d . . . . .
H50 H 0.5687 0.4187 0.8535 0.033 Uiso 1 1 calc R U . . .
C51 C 0.72707(16) 0.4359(3) 0.91763(18) 0.0184(7) Uani 1 1 d . . . . .
C52 C 0.75788(18) 0.4794(3) 0.9800(2) 0.0252(8) Uani 1 1 d . . . . .
H52 H 0.7523 0.5454 0.9856 0.030 Uiso 1 1 calc R U . . .
C53 C 0.79607(19) 0.4297(3) 1.0338(2) 0.0285(9) Uani 1 1 d . . . . .
H53 H 0.8165 0.4614 1.0755 0.034 Uiso 1 1 calc R U . . .
C54 C 0.80433(18) 0.3332(3) 1.0265(2) 0.0273(8) Uani 1 1 d . . . . .
H54 H 0.8308 0.2986 1.0631 0.033 Uiso 1 1 calc R U . . .
C55 C 0.77419(19) 0.2878(3) 0.9663(2) 0.0282(8) Uani 1 1 d . . . . .
H55 H 0.7795 0.2215 0.9615 0.034 Uiso 1 1 calc R U . . .
C56 C 0.73601(18) 0.3382(3) 0.91242(19) 0.0234(8) Uani 1 1 d . . . . .
H56 H 0.7154 0.3058 0.8710 0.028 Uiso 1 1 calc R U . . .
C57 C 0.7963(2) 1.0003(3) 0.8872(2) 0.0357(10) Uani 1 1 d . . . . .
H57A H 0.8184 1.0226 0.9343 0.043 Uiso 1 1 calc R U . . .
H57B H 0.7540 0.9865 0.8867 0.043 Uiso 1 1 calc R U . . .
C58 C 0.7984(2) 1.0738(3) 0.8335(2) 0.0373(10) Uani 1 1 d . . . . .
H58A H 0.8367 1.1100 0.8468 0.045 Uiso 1 1 calc R U . . .
H58B H 0.7640 1.1185 0.8261 0.045 Uiso 1 1 calc R U . . .
C59 C 0.7940(2) 1.0136(3) 0.7691(2) 0.0404(11) Uani 1 1 d . . . . .
H59A H 0.7515 0.9973 0.7454 0.049 Uiso 1 1 calc R U . . .
H59B H 0.8120 1.0468 0.7359 0.049 Uiso 1 1 calc R U . . .
C60 C 0.8300(2) 0.9266(3) 0.7986(2) 0.0308(9) Uani 1 1 d . . . . .
H60A H 0.8134 0.8699 0.7706 0.037 Uiso 1 1 calc R U . . .
H60B H 0.8728 0.9344 0.7990 0.037 Uiso 1 1 calc R U . . .
C61 C 0.94012(19) 0.7690(3) 0.9082(2) 0.0337(10) Uani 1 1 d . . . . .
H61A H 0.9444 0.8374 0.8991 0.040 Uiso 1 1 calc R U . . .
H61B H 0.9257 0.7355 0.8632 0.040 Uiso 1 1 calc R U . . .
C62 C 0.9985(2) 0.7286(4) 0.9499(3) 0.0446(12) Uani 1 1 d . . . . .
H62A H 1.0218 0.7762 0.9830 0.053 Uiso 1 1 calc R U . . .
H62B H 1.0233 0.7070 0.9194 0.053 Uiso 1 1 calc R U . . .
C63 C 0.9804(2) 0.6453(4) 0.9883(2) 0.0390(11) Uani 1 1 d . . . . .
H63A H 1.0078 0.6395 1.0359 0.047 Uiso 1 1 calc R U . . .
H63B H 0.9810 0.5851 0.9630 0.047 Uiso 1 1 calc R U . . .
C64 C 0.9161(2) 0.6701(4) 0.9904(2) 0.0364(10) Uani 1 1 d . . . . .
H64A H 0.8881 0.6177 0.9703 0.044 Uiso 1 1 calc R U . . .
H64B H 0.9150 0.6804 1.0389 0.044 Uiso 1 1 calc R U . . .


_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
Fe1 O6 1.980(3) . ?
Fe1 O8 1.984(3) . ?
Fe1 O3 1.992(2) . ?
Fe1 O1 1.999(2) . ?
Fe1 Li2 2.765(6) . ?
Fe1 Li1 2.780(7) . ?
Si1 O1 1.597(3) . ?
Si1 O2 1.638(3) . ?
Si1 C7 1.875(4) . ?
Si1 C1 1.876(4) . ?
Si2 O3 1.602(2) . ?
Si2 O2 1.641(3) . ?
Si2 C19 1.868(4) . ?
Si2 C13 1.870(4) . ?
Si3 O6 1.597(3) . ?
Si3 O7 1.642(3) . ?
Si3 C39 1.869(4) . ?
Si3 C33 1.874(4) . ?
Si4 O8 1.599(3) . ?
Si4 O7 1.635(3) . ?
Si4 C51 1.872(4) . ?
Si4 C45 1.874(4) . ?
O1 Li1 1.902(7) . ?
O3 Li2 1.899(6) . ?
O4 C28 1.429(6) . ?
O4 C25 1.436(7) . ?
O4 Li1 1.909(8) . ?
O5 C29B 1.345(15) . ?
O5 C32A 1.458(10) . ?
O5 C32B 1.46(2) . ?
O5 C29A 1.537(8) . ?
O5 Li1 1.953(7) . ?
O6 Li2 1.913(7) . ?
O8 Li1 1.901(7) . ?
O9 C57 1.443(5) . ?
O9 C60 1.445(5) . ?
O9 Li2 1.969(7) . ?
O10 C64 1.431(5) . ?
O10 C61 1.449(5) . ?
O10 Li2 1.960(7) . ?
C1 C6 1.391(6) . ?
C1 C2 1.395(6) . ?
C2 C3 1.376(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.393(5) . ?
C7 C8 1.399(5) . ?
C8 C9 1.384(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.374(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.394(5) . ?
C13 C18 1.394(5) . ?
C14 C15 1.387(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.368(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.386(5) . ?
C19 C20 1.393(5) . ?
C20 C21 1.378(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.512(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.490(11) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.475(9) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29A C30A 1.505(9) . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A C31A 1.474(9) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.491(17) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C29B C30B 1.504(19) . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C31B C32B 1.49(2) . ?
C31B C30B 1.511(19) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33 C34 1.391(6) . ?
C33 C38 1.396(6) . ?
C34 C35 1.395(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.371(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.374(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.387(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.394(5) . ?
C39 C40 1.396(5) . ?
C40 C41 1.385(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.378(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.386(5) . ?
C45 C50 1.401(5) . ?
C46 C47 1.390(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.373(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.371(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.391(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.396(5) . ?
C51 C56 1.400(5) . ?
C52 C53 1.379(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.372(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.503(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.522(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.506(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.487(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.523(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.532(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?

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
O6 Fe1 O8 98.30(10) . . ?
O6 Fe1 O3 86.92(10) . . ?
O8 Fe1 O3 156.18(10) . . ?
O6 Fe1 O1 153.01(11) . . ?
O8 Fe1 O1 85.75(10) . . ?
O3 Fe1 O1 100.12(10) . . ?
O6 Fe1 Li2 43.77(15) . . ?
O8 Fe1 Li2 138.96(15) . . ?
O3 Fe1 Li2 43.37(15) . . ?
O1 Fe1 Li2 134.83(15) . . ?
O6 Fe1 Li1 131.38(16) . . ?
O8 Fe1 Li1 43.12(16) . . ?
O3 Fe1 Li1 141.05(15) . . ?
O1 Fe1 Li1 43.18(16) . . ?
Li2 Fe1 Li1 169.46(19) . . ?
O1 Si1 O2 112.50(14) . . ?
O1 Si1 C7 113.52(16) . . ?
O2 Si1 C7 103.61(15) . . ?
O1 Si1 C1 108.80(16) . . ?
O2 Si1 C1 107.04(16) . . ?
C7 Si1 C1 111.15(16) . . ?
O3 Si2 O2 111.55(13) . . ?
O3 Si2 C19 111.62(15) . . ?
O2 Si2 C19 107.79(15) . . ?
O3 Si2 C13 114.95(15) . . ?
O2 Si2 C13 104.62(15) . . ?
C19 Si2 C13 105.77(16) . . ?
O6 Si3 O7 111.67(13) . . ?
O6 Si3 C39 111.50(15) . . ?
O7 Si3 C39 105.85(15) . . ?
O6 Si3 C33 110.51(16) . . ?
O7 Si3 C33 107.60(15) . . ?
C39 Si3 C33 109.53(16) . . ?
O8 Si4 O7 110.88(13) . . ?
O8 Si4 C51 110.71(15) . . ?
O7 Si4 C51 106.37(15) . . ?
O8 Si4 C45 112.72(16) . . ?
O7 Si4 C45 106.34(15) . . ?
C51 Si4 C45 109.54(16) . . ?
Si1 O1 Li1 146.1(3) . . ?
Si1 O1 Fe1 123.06(14) . . ?
Li1 O1 Fe1 90.8(2) . . ?
Si1 O2 Si2 130.44(16) . . ?
Si2 O3 Li2 144.9(3) . . ?
Si2 O3 Fe1 124.11(14) . . ?
Li2 O3 Fe1 90.5(2) . . ?
C28 O4 C25 110.6(4) . . ?
C28 O4 Li1 131.7(4) . . ?
C25 O4 Li1 116.4(4) . . ?
C29B O5 C32B 108(3) . . ?
C32A O5 C29A 105.1(6) . . ?
C29B O5 Li1 129.5(9) . . ?
C32A O5 Li1 129.4(8) . . ?
C32B O5 Li1 120(2) . . ?
C29A O5 Li1 116.7(4) . . ?
Si3 O6 Li2 143.1(2) . . ?
Si3 O6 Fe1 126.20(15) . . ?
Li2 O6 Fe1 90.5(2) . . ?
Si4 O7 Si3 130.73(16) . . ?
Si4 O8 Li1 142.5(3) . . ?
Si4 O8 Fe1 125.42(15) . . ?
Li1 O8 Fe1 91.4(2) . . ?
C57 O9 C60 109.7(3) . . ?
C57 O9 Li2 119.4(3) . . ?
C60 O9 Li2 123.3(3) . . ?
C64 O10 C61 108.2(3) . . ?
C64 O10 Li2 123.6(3) . . ?
C61 O10 Li2 117.3(3) . . ?
O8 Li1 O1 90.9(3) . . ?
O8 Li1 O4 111.6(4) . . ?
O1 Li1 O4 115.3(4) . . ?
O8 Li1 O5 115.5(4) . . ?
O1 Li1 O5 114.4(4) . . ?
O4 Li1 O5 108.5(4) . . ?
O8 Li1 Fe1 45.52(16) . . ?
O1 Li1 Fe1 45.99(16) . . ?
O4 Li1 Fe1 130.4(3) . . ?
O5 Li1 Fe1 121.0(3) . . ?
O3 Li2 O6 91.6(3) . . ?
O3 Li2 O10 119.3(3) . . ?
O6 Li2 O10 116.8(3) . . ?
O3 Li2 O9 113.5(3) . . ?
O6 Li2 O9 114.9(3) . . ?
O10 Li2 O9 101.6(3) . . ?
O3 Li2 Fe1 46.09(15) . . ?
O6 Li2 Fe1 45.71(15) . . ?
O10 Li2 Fe1 136.2(3) . . ?
O9 Li2 Fe1 122.2(3) . . ?
C6 C1 C2 116.7(4) . . ?
C6 C1 Si1 121.4(3) . . ?
C2 C1 Si1 121.7(3) . . ?
C3 C2 C1 122.3(4) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C4 C3 C2 119.9(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 121.1(4) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C12 C7 C8 117.3(3) . . ?
C12 C7 Si1 120.4(3) . . ?
C8 C7 Si1 122.3(3) . . ?
C9 C8 C7 121.5(4) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.6(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 119.3(4) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C7 121.7(4) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C14 C13 C18 117.2(3) . . ?
C14 C13 Si2 120.3(3) . . ?
C18 C13 Si2 122.1(3) . . ?
C15 C14 C13 121.5(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 119.5(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.5(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C13 121.3(4) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C24 C19 C20 117.3(3) . . ?
C24 C19 Si2 122.9(3) . . ?
C20 C19 Si2 119.6(3) . . ?
C21 C20 C19 121.4(4) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 120.2(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 119.7(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 119.3(4) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C19 C24 C23 122.1(4) . . ?
C19 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
O4 C25 C26 104.1(5) . . ?
O4 C25 H25A 110.9 . . ?
C26 C25 H25A 110.9 . . ?
O4 C25 H25B 110.9 . . ?
C26 C25 H25B 110.9 . . ?
H25A C25 H25B 108.9 . . ?
C27 C26 C25 102.4(6) . . ?
C27 C26 H26A 111.3 . . ?
C25 C26 H26A 111.3 . . ?
C27 C26 H26B 111.3 . . ?
C25 C26 H26B 111.3 . . ?
H26A C26 H26B 109.2 . . ?
C28 C27 C26 104.2(5) . . ?
C28 C27 H27A 110.9 . . ?
C26 C27 H27A 110.9 . . ?
C28 C27 H27B 110.9 . . ?
C26 C27 H27B 110.9 . . ?
H27A C27 H27B 108.9 . . ?
O4 C28 C27 105.6(6) . . ?
O4 C28 H28A 110.6 . . ?
C27 C28 H28A 110.6 . . ?
O4 C28 H28B 110.6 . . ?
C27 C28 H28B 110.6 . . ?
H28A C28 H28B 108.7 . . ?
C30A C29A O5 106.9(6) . . ?
C30A C29A H29A 110.3 . . ?
O5 C29A H29A 110.3 . . ?
C30A C29A H29B 110.3 . . ?
O5 C29A H29B 110.3 . . ?
H29A C29A H29B 108.6 . . ?
C31A C30A C29A 102.5(6) . . ?
C31A C30A H30A 111.3 . . ?
C29A C30A H30A 111.3 . . ?
C31A C30A H30B 111.3 . . ?
C29A C30A H30B 111.3 . . ?
H30A C30A H30B 109.2 . . ?
C30A C31A C32A 105.5(8) . . ?
C30A C31A H31A 110.6 . . ?
C32A C31A H31A 110.6 . . ?
C30A C31A H31B 110.6 . . ?
C32A C31A H31B 110.6 . . ?
H31A C31A H31B 108.8 . . ?
O5 C32A C31A 106.7(11) . . ?
O5 C32A H32A 110.4 . . ?
C31A C32A H32A 110.4 . . ?
O5 C32A H32B 110.4 . . ?
C31A C32A H32B 110.4 . . ?
H32A C32A H32B 108.6 . . ?
O5 C29B C30B 92.7(14) . . ?
O5 C29B H29C 113.2 . . ?
C30B C29B H29C 113.2 . . ?
O5 C29B H29D 113.2 . . ?
C30B C29B H29D 113.2 . . ?
H29C C29B H29D 110.5 . . ?
C32B C31B C30B 104.2(19) . . ?
C32B C31B H31C 110.9 . . ?
C30B C31B H31C 110.9 . . ?
C32B C31B H31D 110.9 . . ?
C30B C31B H31D 110.9 . . ?
H31C C31B H31D 108.9 . . ?
C29B C30B C31B 95.0(16) . . ?
C29B C30B H30C 112.7 . . ?
C31B C30B H30C 112.7 . . ?
C29B C30B H30D 112.7 . . ?
C31B C30B H30D 112.7 . . ?
H30C C30B H30D 110.2 . . ?
O5 C32B C31B 97.4(17) . . ?
O5 C32B H32C 112.3 . . ?
C31B C32B H32C 112.3 . . ?
O5 C32B H32D 112.3 . . ?
C31B C32B H32D 112.3 . . ?
H32C C32B H32D 109.9 . . ?
C34 C33 C38 117.5(4) . . ?
C34 C33 Si3 121.6(3) . . ?
C38 C33 Si3 120.8(3) . . ?
C33 C34 C35 120.8(4) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 120.2(4) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 120.4(4) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C38 119.5(5) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C37 C38 C33 121.6(4) . . ?
C37 C38 H38 119.2 . . ?
C33 C38 H38 119.2 . . ?
C44 C39 C40 117.0(3) . . ?
C44 C39 Si3 120.6(3) . . ?
C40 C39 Si3 122.3(3) . . ?
C41 C40 C39 121.9(4) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
C42 C41 C40 120.0(4) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C43 C42 C41 119.4(4) . . ?
C43 C42 H42 120.3 . . ?
C41 C42 H42 120.3 . . ?
C42 C43 C44 120.4(4) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C39 121.3(4) . . ?
C43 C44 H44 119.4 . . ?
C39 C44 H44 119.4 . . ?
C46 C45 C50 117.2(4) . . ?
C46 C45 Si4 121.5(3) . . ?
C50 C45 Si4 121.3(3) . . ?
C45 C46 C47 121.7(4) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C48 C47 C46 119.9(4) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C47 119.8(4) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.1 . . ?
C48 C49 C50 120.5(4) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C45 120.8(4) . . ?
C49 C50 H50 119.6 . . ?
C45 C50 H50 119.6 . . ?
C52 C51 C56 116.6(3) . . ?
C52 C51 Si4 121.2(3) . . ?
C56 C51 Si4 121.9(3) . . ?
C53 C52 C51 122.3(4) . . ?
C53 C52 H52 118.9 . . ?
C51 C52 H52 118.9 . . ?
C52 C53 C54 119.5(4) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 H53 120.3 . . ?
C55 C54 C53 120.0(4) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C56 120.2(4) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C51 121.4(4) . . ?
C55 C56 H56 119.3 . . ?
C51 C56 H56 119.3 . . ?
O9 C57 C58 105.7(3) . . ?
O9 C57 H57A 110.6 . . ?
C58 C57 H57A 110.6 . . ?
O9 C57 H57B 110.6 . . ?
C58 C57 H57B 110.6 . . ?
H57A C57 H57B 108.7 . . ?
C57 C58 C59 102.3(4) . . ?
C57 C58 H58A 111.3 . . ?
C59 C58 H58A 111.3 . . ?
C57 C58 H58B 111.3 . . ?
C59 C58 H58B 111.3 . . ?
H58A C58 H58B 109.2 . . ?
C60 C59 C58 102.7(4) . . ?
C60 C59 H59A 111.2 . . ?
C58 C59 H59A 111.2 . . ?
C60 C59 H59B 111.2 . . ?
C58 C59 H59B 111.2 . . ?
H59A C59 H59B 109.1 . . ?
O9 C60 C59 105.9(3) . . ?
O9 C60 H60A 110.5 . . ?
C59 C60 H60A 110.5 . . ?
O9 C60 H60B 110.5 . . ?
C59 C60 H60B 110.5 . . ?
H60A C60 H60B 108.7 . . ?
O10 C61 C62 104.9(4) . . ?
O10 C61 H61A 110.8 . . ?
C62 C61 H61A 110.8 . . ?
O10 C61 H61B 110.8 . . ?
C62 C61 H61B 110.8 . . ?
H61A C61 H61B 108.9 . . ?
C61 C62 C63 104.4(4) . . ?
C61 C62 H62A 110.9 . . ?
C63 C62 H62A 110.9 . . ?
C61 C62 H62B 110.9 . . ?
C63 C62 H62B 110.9 . . ?
H62A C62 H62B 108.9 . . ?
C62 C63 C64 103.7(4) . . ?
C62 C63 H63A 111.0 . . ?
C64 C63 H63A 111.0 . . ?
C62 C63 H63B 111.0 . . ?
C64 C63 H63B 111.0 . . ?
H63A C63 H63B 109.0 . . ?
O10 C64 C63 107.4(4) . . ?
O10 C64 H64A 110.2 . . ?
C63 C64 H64A 110.2 . . ?
O10 C64 H64B 110.2 . . ?
C63 C64 H64B 110.2 . . ?
H64A C64 H64B 108.5 . . ?

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
O2 Si1 O1 Li1 143.1(5) . . . . ?
C7 Si1 O1 Li1 25.9(5) . . . . ?
C1 Si1 O1 Li1 -98.5(5) . . . . ?
O2 Si1 O1 Fe1 -39.1(2) . . . . ?
C7 Si1 O1 Fe1 -156.38(17) . . . . ?
C1 Si1 O1 Fe1 79.3(2) . . . . ?
O1 Si1 O2 Si2 26.5(3) . . . . ?
C7 Si1 O2 Si2 149.5(2) . . . . ?
C1 Si1 O2 Si2 -93.0(2) . . . . ?
O3 Si2 O2 Si1 11.9(3) . . . . ?
C19 Si2 O2 Si1 -110.9(2) . . . . ?
C13 Si2 O2 Si1 136.8(2) . . . . ?
O2 Si2 O3 Li2 130.6(4) . . . . ?
C19 Si2 O3 Li2 -108.7(4) . . . . ?
C13 Si2 O3 Li2 11.7(5) . . . . ?
O2 Si2 O3 Fe1 -38.5(2) . . . . ?
C19 Si2 O3 Fe1 82.2(2) . . . . ?
C13 Si2 O3 Fe1 -157.34(16) . . . . ?
O7 Si3 O6 Li2 137.7(4) . . . . ?
C39 Si3 O6 Li2 19.5(5) . . . . ?
C33 Si3 O6 Li2 -102.6(4) . . . . ?
O7 Si3 O6 Fe1 -35.2(2) . . . . ?
C39 Si3 O6 Fe1 -153.41(18) . . . . ?
C33 Si3 O6 Fe1 84.5(2) . . . . ?
O8 Si4 O7 Si3 13.8(3) . . . . ?
C51 Si4 O7 Si3 -106.6(2) . . . . ?
C45 Si4 O7 Si3 136.7(2) . . . . ?
O6 Si3 O7 Si4 22.1(3) . . . . ?
C39 Si3 O7 Si4 143.6(2) . . . . ?
C33 Si3 O7 Si4 -99.4(2) . . . . ?
O7 Si4 O8 Li1 127.3(4) . . . . ?
C51 Si4 O8 Li1 -114.9(4) . . . . ?
C45 Si4 O8 Li1 8.2(5) . . . . ?
O7 Si4 O8 Fe1 -40.1(2) . . . . ?
C51 Si4 O8 Fe1 77.7(2) . . . . ?
C45 Si4 O8 Fe1 -159.18(18) . . . . ?
Si2 O3 Li2 O6 -176.3(3) . . . . ?
Fe1 O3 Li2 O6 -5.3(2) . . . . ?
Si2 O3 Li2 O10 61.6(6) . . . . ?
Fe1 O3 Li2 O10 -127.4(3) . . . . ?
Si2 O3 Li2 O9 -58.1(6) . . . . ?
Fe1 O3 Li2 O9 112.9(3) . . . . ?
Si2 O3 Li2 Fe1 -171.0(4) . . . . ?
O1 Si1 C1 C6 -0.3(4) . . . . ?
O2 Si1 C1 C6 121.5(3) . . . . ?
C7 Si1 C1 C6 -126.0(3) . . . . ?
O1 Si1 C1 C2 -175.0(3) . . . . ?
O2 Si1 C1 C2 -53.2(3) . . . . ?
C7 Si1 C1 C2 59.3(4) . . . . ?
C6 C1 C2 C3 -0.1(6) . . . . ?
Si1 C1 C2 C3 174.8(3) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C2 C3 C4 C5 0.4(7) . . . . ?
C3 C4 C5 C6 -0.3(7) . . . . ?
C2 C1 C6 C5 0.2(6) . . . . ?
Si1 C1 C6 C5 -174.7(3) . . . . ?
C4 C5 C6 C1 0.0(7) . . . . ?
O1 Si1 C7 C12 137.8(3) . . . . ?
O2 Si1 C7 C12 15.5(4) . . . . ?
C1 Si1 C7 C12 -99.1(3) . . . . ?
O1 Si1 C7 C8 -43.9(4) . . . . ?
O2 Si1 C7 C8 -166.2(3) . . . . ?
C1 Si1 C7 C8 79.1(4) . . . . ?
C12 C7 C8 C9 1.0(6) . . . . ?
Si1 C7 C8 C9 -177.3(4) . . . . ?
C7 C8 C9 C10 -0.2(7) . . . . ?
C8 C9 C10 C11 -1.0(7) . . . . ?
C9 C10 C11 C12 1.3(7) . . . . ?
C10 C11 C12 C7 -0.5(7) . . . . ?
C8 C7 C12 C11 -0.6(6) . . . . ?
Si1 C7 C12 C11 177.7(3) . . . . ?
O3 Si2 C13 C14 128.9(3) . . . . ?
O2 Si2 C13 C14 6.2(3) . . . . ?
C19 Si2 C13 C14 -107.5(3) . . . . ?
O3 Si2 C13 C18 -58.3(3) . . . . ?
O2 Si2 C13 C18 179.0(3) . . . . ?
C19 Si2 C13 C18 65.3(3) . . . . ?
C18 C13 C14 C15 -0.5(5) . . . . ?
Si2 C13 C14 C15 172.6(3) . . . . ?
C13 C14 C15 C16 -0.5(6) . . . . ?
C14 C15 C16 C17 1.5(6) . . . . ?
C15 C16 C17 C18 -1.5(7) . . . . ?
C16 C17 C18 C13 0.4(7) . . . . ?
C14 C13 C18 C17 0.6(6) . . . . ?
Si2 C13 C18 C17 -172.5(3) . . . . ?
O3 Si2 C19 C24 27.1(4) . . . . ?
O2 Si2 C19 C24 150.0(3) . . . . ?
C13 Si2 C19 C24 -98.6(3) . . . . ?
O3 Si2 C19 C20 -157.7(3) . . . . ?
O2 Si2 C19 C20 -34.9(3) . . . . ?
C13 Si2 C19 C20 76.6(3) . . . . ?
C24 C19 C20 C21 1.1(6) . . . . ?
Si2 C19 C20 C21 -174.3(3) . . . . ?
C19 C20 C21 C22 0.3(7) . . . . ?
C20 C21 C22 C23 -0.7(7) . . . . ?
C21 C22 C23 C24 -0.3(7) . . . . ?
C20 C19 C24 C23 -2.1(6) . . . . ?
Si2 C19 C24 C23 173.2(3) . . . . ?
C22 C23 C24 C19 1.7(7) . . . . ?
C28 O4 C25 C26 15.2(7) . . . . ?
Li1 O4 C25 C26 -176.4(4) . . . . ?
O4 C25 C26 C27 -31.3(7) . . . . ?
C25 C26 C27 C28 36.0(7) . . . . ?
C25 O4 C28 C27 7.5(7) . . . . ?
Li1 O4 C28 C27 -158.6(5) . . . . ?
C26 C27 C28 O4 -27.4(7) . . . . ?
C29B O5 C29A C30A 82.4(13) . . . . ?
C32A O5 C29A C30A -6.7(16) . . . . ?
C32B O5 C29A C30A -12(5) . . . . ?
Li1 O5 C29A C30A -157.3(6) . . . . ?
O5 C29A C30A C31A 26.4(8) . . . . ?
C29A C30A C31A C32A -36.3(16) . . . . ?
C29B O5 C32A C31A -63(2) . . . . ?
C32B O5 C32A C31A 132(37) . . . . ?
C29A O5 C32A C31A -16(2) . . . . ?
Li1 O5 C32A C31A 129.6(9) . . . . ?
C30A C31A C32A O5 33(2) . . . . ?
C32A O5 C29B C30B 57.5(19) . . . . ?
C32B O5 C29B C30B 60(4) . . . . ?
C29A O5 C29B C30B -44.2(11) . . . . ?
Li1 O5 C29B C30B -135.6(11) . . . . ?
O5 C29B C30B C31B -60(2) . . . . ?
C32B C31B C30B C29B 43(5) . . . . ?
C29B O5 C32B C31B -33(6) . . . . ?
C32A O5 C32B C31B -16(30) . . . . ?
C29A O5 C32B C31B 17(7) . . . . ?
Li1 O5 C32B C31B 161(3) . . . . ?
C30B C31B C32B O5 -10(7) . . . . ?
O6 Si3 C33 C34 2.8(3) . . . . ?
O7 Si3 C33 C34 124.9(3) . . . . ?
C39 Si3 C33 C34 -120.5(3) . . . . ?
O6 Si3 C33 C38 -177.4(3) . . . . ?
O7 Si3 C33 C38 -55.2(3) . . . . ?
C39 Si3 C33 C38 59.4(3) . . . . ?
C38 C33 C34 C35 0.0(5) . . . . ?
Si3 C33 C34 C35 179.9(3) . . . . ?
C33 C34 C35 C36 -1.1(6) . . . . ?
C34 C35 C36 C37 1.4(7) . . . . ?
C35 C36 C37 C38 -0.4(6) . . . . ?
C36 C37 C38 C33 -0.7(6) . . . . ?
C34 C33 C38 C37 0.9(6) . . . . ?
Si3 C33 C38 C37 -179.0(3) . . . . ?
O6 Si3 C39 C44 75.5(3) . . . . ?
O7 Si3 C39 C44 -46.2(3) . . . . ?
C33 Si3 C39 C44 -161.9(3) . . . . ?
O6 Si3 C39 C40 -103.0(3) . . . . ?
O7 Si3 C39 C40 135.4(3) . . . . ?
C33 Si3 C39 C40 19.6(3) . . . . ?
C44 C39 C40 C41 -0.9(5) . . . . ?
Si3 C39 C40 C41 177.6(3) . . . . ?
C39 C40 C41 C42 0.6(6) . . . . ?
C40 C41 C42 C43 -0.4(6) . . . . ?
C41 C42 C43 C44 0.5(7) . . . . ?
C42 C43 C44 C39 -0.9(6) . . . . ?
C40 C39 C44 C43 1.0(5) . . . . ?
Si3 C39 C44 C43 -177.5(3) . . . . ?
O8 Si4 C45 C46 127.4(3) . . . . ?
O7 Si4 C45 C46 5.7(4) . . . . ?
C51 Si4 C45 C46 -108.8(3) . . . . ?
O8 Si4 C45 C50 -53.8(4) . . . . ?
O7 Si4 C45 C50 -175.5(3) . . . . ?
C51 Si4 C45 C50 69.9(4) . . . . ?
C50 C45 C46 C47 -0.3(6) . . . . ?
Si4 C45 C46 C47 178.5(3) . . . . ?
C45 C46 C47 C48 1.0(7) . . . . ?
C46 C47 C48 C49 -0.6(7) . . . . ?
C47 C48 C49 C50 -0.5(7) . . . . ?
C48 C49 C50 C45 1.1(7) . . . . ?
C46 C45 C50 C49 -0.7(6) . . . . ?
Si4 C45 C50 C49 -179.5(3) . . . . ?
O8 Si4 C51 C52 -29.5(3) . . . . ?
O7 Si4 C51 C52 91.0(3) . . . . ?
C45 Si4 C51 C52 -154.5(3) . . . . ?
O8 Si4 C51 C56 155.9(3) . . . . ?
O7 Si4 C51 C56 -83.6(3) . . . . ?
C45 Si4 C51 C56 31.0(3) . . . . ?
C56 C51 C52 C53 1.0(6) . . . . ?
Si4 C51 C52 C53 -173.9(3) . . . . ?
C51 C52 C53 C54 -0.3(6) . . . . ?
C52 C53 C54 C55 -0.6(6) . . . . ?
C53 C54 C55 C56 0.7(6) . . . . ?
C54 C55 C56 C51 0.0(6) . . . . ?
C52 C51 C56 C55 -0.8(5) . . . . ?
Si4 C51 C56 C55 174.0(3) . . . . ?
C60 O9 C57 C58 -14.5(5) . . . . ?
Li2 O9 C57 C58 -165.2(4) . . . . ?
O9 C57 C58 C59 31.7(5) . . . . ?
C57 C58 C59 C60 -36.5(5) . . . . ?
C57 O9 C60 C59 -9.1(5) . . . . ?
Li2 O9 C60 C59 140.2(4) . . . . ?
C58 C59 C60 O9 28.5(5) . . . . ?
C64 O10 C61 C62 -31.4(5) . . . . ?
Li2 O10 C61 C62 -177.1(4) . . . . ?
O10 C61 C62 C63 33.8(5) . . . . ?
C61 C62 C63 C64 -23.6(5) . . . . ?
C61 O10 C64 C63 16.1(5) . . . . ?
Li2 O10 C64 C63 159.1(4) . . . . ?
C62 C63 C64 O10 5.2(5) . . . . ?

_refine_diff_density_max         0.557
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.053

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_all
_database_code_depnum_ccdc_archive 'CCDC 1542039'
_audit_update_record             
;
2017-04-04 deposited with the CCDC.
2017-06-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H72 Fe Li2 O10 Si4'
_chemical_formula_sum            'C64 H72 Fe Li2 O10 Si4'
_chemical_formula_weight         1183.30

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'
Fe Fe 0.3463 0.8444 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7108(4)
_cell_length_b                   12.8539(4)
_cell_length_c                   21.7124(7)
_cell_angle_alpha                82.518(2)
_cell_angle_beta                 80.847(2)
_cell_angle_gamma                62.5150(10)
_cell_volume                     3100.44(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9841
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      28.35

_exptl_crystal_description       rod
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.377
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_process_details   'Bruker APEX2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            110784
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.257
_diffrn_reflns_theta_max         34.171
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.756
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.756
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.756
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19392
_reflns_number_gt                15411
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+2.7906P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19392
_refine_ls_number_parameters     733
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1159
_refine_ls_wR_factor_gt          0.1075
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Fe1 Fe 1.0000 0.5000 0.0000 0.01219(6) Uani 1 2 d S . P . .
Li1 Li 1.1556(3) 0.6012(2) -0.03431(14) 0.0211(5) Uani 1 1 d . . . . .
Si1 Si 0.91838(4) 0.74485(3) 0.06406(2) 0.01434(8) Uani 1 1 d . . . . .
Si2 Si 0.83901(4) 0.57295(3) 0.13344(2) 0.01298(8) Uani 1 1 d . . . . .
O1 O 1.00724(10) 0.64411(10) 0.01869(5) 0.0197(2) Uani 1 1 d . . . . .
O2 O 0.85069(10) 0.69652(9) 0.12313(5) 0.0161(2) Uani 1 1 d . . . . .
O3 O 0.87577(10) 0.50846(9) 0.06958(5) 0.0158(2) Uani 1 1 d . . . . .
O4 O 1.30054(12) 0.51673(12) 0.01122(7) 0.0319(3) Uani 1 1 d . . . . .
O5 O 1.19081(12) 0.71684(12) -0.08972(7) 0.0324(3) Uani 1 1 d . . . . .
C1 C 0.79724(14) 0.86542(14) 0.02137(8) 0.0193(3) Uani 1 1 d . . . . .
C2 C 0.77535(18) 0.85152(18) -0.03725(9) 0.0299(4) Uani 1 1 d . . . . .
H2 H 0.8269 0.7818 -0.0579 0.036 Uiso 1 1 calc R U . . .
C3 C 0.6783(2) 0.9392(2) -0.06596(11) 0.0437(6) Uani 1 1 d . . . . .
H3 H 0.6645 0.9286 -0.1059 0.052 Uiso 1 1 calc R U . . .
C4 C 0.60278(19) 1.0404(2) -0.03656(12) 0.0457(6) Uani 1 1 d . . . . .
H4 H 0.5364 1.0992 -0.0560 0.055 Uiso 1 1 calc R U . . .
C5 C 0.62300(18) 1.05674(18) 0.02069(11) 0.0386(5) Uani 1 1 d . . . . .
H5 H 0.5711 1.1271 0.0407 0.046 Uiso 1 1 calc R U . . .
C6 C 0.71931(16) 0.97059(15) 0.04959(9) 0.0266(4) Uani 1 1 d . . . . .
H6 H 0.7327 0.9831 0.0892 0.032 Uiso 1 1 calc R U . . .
C7 C 1.00130(13) 0.80648(13) 0.09895(7) 0.0169(3) Uani 1 1 d . . . . .
C8 C 1.05309(15) 0.87112(14) 0.06063(8) 0.0210(3) Uani 1 1 d . . . . .
H8 H 1.0403 0.8879 0.0178 0.025 Uiso 1 1 calc R U . . .
C9 C 1.12271(15) 0.91134(15) 0.08381(9) 0.0251(3) Uani 1 1 d . . . . .
H9 H 1.1565 0.9554 0.0570 0.030 Uiso 1 1 calc R U . . .
C10 C 1.14249(16) 0.88670(16) 0.14626(9) 0.0278(4) Uani 1 1 d . . . . .
H10 H 1.1897 0.9143 0.1624 0.033 Uiso 1 1 calc R U . . .
C11 C 1.09320(16) 0.82142(17) 0.18549(9) 0.0272(4) Uani 1 1 d . . . . .
H11 H 1.1075 0.8037 0.2281 0.033 Uiso 1 1 calc R U . . .
C12 C 1.02292(15) 0.78236(15) 0.16178(8) 0.0222(3) Uani 1 1 d . . . . .
H12 H 0.9890 0.7386 0.1887 0.027 Uiso 1 1 calc R U . . .
C13 C 0.68084(14) 0.60991(14) 0.16337(7) 0.0177(3) Uani 1 1 d . . . . .
C14 C 0.58865(17) 0.7186(2) 0.14860(11) 0.0440(6) Uani 1 1 d . . . . .
H14 H 0.6067 0.7785 0.1268 0.053 Uiso 1 1 calc R U . . .
C15 C 0.47017(19) 0.7412(3) 0.16524(14) 0.0650(10) Uani 1 1 d . . . . .
H15 H 0.4081 0.8166 0.1552 0.078 Uiso 1 1 calc R U . . .
C16 C 0.44203(17) 0.6544(2) 0.19649(11) 0.0414(5) Uani 1 1 d . . . . .
H16 H 0.3610 0.6687 0.2057 0.050 Uiso 1 1 calc R U . . .
C17 C 0.53174(17) 0.54774(17) 0.21403(10) 0.0313(4) Uani 1 1 d . . . . .
H17 H 0.5132 0.4892 0.2373 0.038 Uiso 1 1 calc R U . . .
C18 C 0.65023(16) 0.52601(15) 0.19746(9) 0.0271(4) Uani 1 1 d . . . . .
H18 H 0.7119 0.4520 0.2097 0.033 Uiso 1 1 calc R U . . .
C19 C 0.93775(13) 0.47856(14) 0.19417(7) 0.0172(3) Uani 1 1 d . . . . .
C20 C 0.92556(17) 0.51940(15) 0.25274(8) 0.0246(3) Uani 1 1 d . . . . .
H20 H 0.8658 0.5963 0.2618 0.030 Uiso 1 1 calc R U . . .
C21 C 0.99934(19) 0.44959(17) 0.29827(9) 0.0294(4) Uani 1 1 d . . . . .
H21 H 0.9899 0.4793 0.3377 0.035 Uiso 1 1 calc R U . . .
C22 C 1.08607(17) 0.33729(18) 0.28598(9) 0.0316(4) Uani 1 1 d . . . . .
H22 H 1.1357 0.2891 0.3170 0.038 Uiso 1 1 calc R U . . .
C23 C 1.09998(19) 0.29570(19) 0.22830(10) 0.0399(5) Uani 1 1 d . . . . .
H23 H 1.1600 0.2188 0.2195 0.048 Uiso 1 1 calc R U . . .
C24 C 1.02649(17) 0.36586(17) 0.18285(9) 0.0313(4) Uani 1 1 d . . . . .
H24 H 1.0373 0.3359 0.1433 0.038 Uiso 1 1 calc R U . . .
C25 C 1.3555(2) 0.39056(17) 0.02141(11) 0.0382(5) Uani 1 1 d . . . . .
H25A H 1.4423 0.3567 0.0079 0.046 Uiso 1 1 calc R U . . .
H25B H 1.3198 0.3564 -0.0022 0.046 Uiso 1 1 calc R U . . .
C26 C 1.3325(3) 0.3658(2) 0.09090(13) 0.0538(6) Uani 1 1 d . . . . .
H26A H 1.4050 0.3017 0.1072 0.065 Uiso 1 1 calc R U . . .
H26B H 1.2668 0.3431 0.1002 0.065 Uiso 1 1 calc R U . . .
C27 C 1.2985(3) 0.4803(2) 0.11969(12) 0.0500(6) Uani 1 1 d . . . . .
H27A H 1.2144 0.5145 0.1389 0.060 Uiso 1 1 calc R U . . .
H27B H 1.3507 0.4678 0.1520 0.060 Uiso 1 1 calc R U . . .
C28 C 1.3157(2) 0.55912(18) 0.06538(11) 0.0385(5) Uani 1 1 d . . . . .
H28A H 1.2559 0.6419 0.0706 0.046 Uiso 1 1 calc R U . . .
H28B H 1.3965 0.5541 0.0619 0.046 Uiso 1 1 calc R U . . .
C29 C 1.1147(2) 0.7973(2) -0.13612(13) 0.0481(6) Uani 1 1 d . . . . .
H29A H 1.0347 0.8483 -0.1156 0.058 Uiso 1 1 calc R U . . .
H29B H 1.1054 0.7527 -0.1670 0.058 Uiso 1 1 calc R U . . .
C30 C 1.1743(2) 0.8698(2) -0.16775(14) 0.0524(6) Uani 1 1 d . . . . .
H30A H 1.1488 0.9418 -0.1457 0.063 Uiso 1 1 calc R U . . .
H30B H 1.1577 0.8920 -0.2118 0.063 Uiso 1 1 calc R U . . .
C31 C 1.3065(2) 0.7855(2) -0.16315(13) 0.0517(7) Uani 1 1 d . . . . .
H31A H 1.3403 0.7321 -0.1978 0.062 Uiso 1 1 calc R U . . .
H31B H 1.3537 0.8291 -0.1639 0.062 Uiso 1 1 calc R U . . .
C32 C 1.3043(2) 0.7181(2) -0.10076(13) 0.0490(6) Uani 1 1 d . . . . .
H32A H 1.3697 0.6369 -0.1020 0.059 Uiso 1 1 calc R U . . .
H32B H 1.3140 0.7572 -0.0672 0.059 Uiso 1 1 calc R U . . .
Fe2 Fe 0.5000 0.0000 0.5000 0.01187(6) Uani 1 2 d S . P . .
Li2 Li 0.6008(2) 0.1520(2) 0.48434(13) 0.0184(5) Uani 1 1 d . . . . .
Si3 Si 0.42470(4) 0.18094(3) 0.37815(2) 0.01295(8) Uani 1 1 d . . . . .
Si4 Si 0.24676(4) 0.10162(3) 0.44233(2) 0.01328(8) Uani 1 1 d . . . . .
O6 O 0.48766(9) 0.13837(9) 0.44122(5) 0.0152(2) Uani 1 1 d . . . . .
O7 O 0.29961(9) 0.16857(9) 0.38525(5) 0.0157(2) Uani 1 1 d . . . . .
O8 O 0.34876(10) 0.00606(9) 0.48253(5) 0.0170(2) Uani 1 1 d . . . . .
O9 O 0.70596(11) 0.21282(11) 0.43531(6) 0.0251(3) Uani 1 1 d . . . . .
O10 O 0.51225(11) 0.25931(11) 0.55393(6) 0.0243(2) Uani 1 1 d . . . . .
C33 C 0.52235(14) 0.08460(13) 0.31344(7) 0.0184(3) Uani 1 1 d . . . . .
C34 C 0.64194(16) 0.00881(15) 0.31973(8) 0.0248(3) Uani 1 1 d . . . . .
H34 H 0.6748 0.0110 0.3556 0.030 Uiso 1 1 calc R U . . .
C35 C 0.71462(18) -0.07016(16) 0.27466(9) 0.0323(4) Uani 1 1 d . . . . .
H35 H 0.7961 -0.1203 0.2799 0.039 Uiso 1 1 calc R U . . .
C36 C 0.6684(2) -0.07558(17) 0.22249(9) 0.0352(5) Uani 1 1 d . . . . .
H36 H 0.7171 -0.1307 0.1923 0.042 Uiso 1 1 calc R U . . .
C37 C 0.5503(2) 0.0002(2) 0.21460(10) 0.0386(5) Uani 1 1 d . . . . .
H37 H 0.5183 -0.0021 0.1784 0.046 Uiso 1 1 calc R U . . .
C38 C 0.47810(17) 0.07961(18) 0.25945(9) 0.0298(4) Uani 1 1 d . . . . .
H38 H 0.3974 0.1313 0.2532 0.036 Uiso 1 1 calc R U . . .
C39 C 0.38334(13) 0.34086(13) 0.35755(7) 0.0162(3) Uani 1 1 d . . . . .
C40 C 0.41260(16) 0.40409(14) 0.39413(8) 0.0225(3) Uani 1 1 d . . . . .
H40 H 0.4604 0.3633 0.4271 0.027 Uiso 1 1 calc R U . . .
C41 C 0.37364(17) 0.52483(15) 0.38352(9) 0.0263(4) Uani 1 1 d . . . . .
H41 H 0.3952 0.5653 0.4088 0.032 Uiso 1 1 calc R U . . .
C42 C 0.30311(16) 0.58565(14) 0.33578(8) 0.0252(3) Uani 1 1 d . . . . .
H42 H 0.2744 0.6683 0.3290 0.030 Uiso 1 1 calc R U . . .
C43 C 0.27478(16) 0.52526(15) 0.29801(8) 0.0246(3) Uani 1 1 d . . . . .
H43 H 0.2280 0.5665 0.2647 0.030 Uiso 1 1 calc R U . . .
C44 C 0.31466(15) 0.40457(14) 0.30865(8) 0.0208(3) Uani 1 1 d . . . . .
H44 H 0.2949 0.3644 0.2822 0.025 Uiso 1 1 calc R U . . .
C45 C 0.17675(13) 0.02986(13) 0.40442(7) 0.0163(3) Uani 1 1 d . . . . .
C46 C 0.17742(19) 0.03363(17) 0.34001(8) 0.0289(4) Uani 1 1 d . . . . .
H46 H 0.2133 0.0761 0.3134 0.035 Uiso 1 1 calc R U . . .
C47 C 0.1267(2) -0.02333(19) 0.31358(10) 0.0368(5) Uani 1 1 d . . . . .
H47 H 0.1270 -0.0182 0.2695 0.044 Uiso 1 1 calc R U . . .
C48 C 0.07577(18) -0.08774(17) 0.35172(9) 0.0298(4) Uani 1 1 d . . . . .
H48 H 0.0410 -0.1265 0.3339 0.036 Uiso 1 1 calc R U . . .
C49 C 0.07610(17) -0.09490(17) 0.41561(9) 0.0285(4) Uani 1 1 d . . . . .
H49 H 0.0428 -0.1399 0.4419 0.034 Uiso 1 1 calc R U . . .
C50 C 0.12535(16) -0.03610(16) 0.44164(8) 0.0241(3) Uani 1 1 d . . . . .
H50 H 0.1240 -0.0409 0.4858 0.029 Uiso 1 1 calc R U . . .
C51 C 0.12909(14) 0.21758(13) 0.49301(7) 0.0165(3) Uani 1 1 d . . . . .
C52 C 0.02694(15) 0.30672(15) 0.46860(8) 0.0221(3) Uani 1 1 d . . . . .
H52 H 0.0166 0.3066 0.4262 0.027 Uiso 1 1 calc R U . . .
C53 C -0.05962(16) 0.39546(16) 0.50512(9) 0.0273(4) Uani 1 1 d . . . . .
H53 H -0.1279 0.4551 0.4875 0.033 Uiso 1 1 calc R U . . .
C54 C -0.04655(17) 0.39695(16) 0.56699(9) 0.0282(4) Uani 1 1 d . . . . .
H54 H -0.1054 0.4577 0.5918 0.034 Uiso 1 1 calc R U . . .
C55 C 0.05306(18) 0.30911(17) 0.59249(9) 0.0282(4) Uani 1 1 d . . . . .
H55 H 0.0621 0.3091 0.6351 0.034 Uiso 1 1 calc R U . . .
C56 C 0.14005(16) 0.22069(15) 0.55570(8) 0.0226(3) Uani 1 1 d . . . . .
H56 H 0.2081 0.1614 0.5736 0.027 Uiso 1 1 calc R U . . .
C57 C 0.7637(2) 0.1782(2) 0.37297(11) 0.0424(5) Uani 1 1 d . . . . .
H57A H 0.7035 0.1971 0.3441 0.051 Uiso 1 1 calc R U . . .
H57B H 0.8173 0.0927 0.3737 0.051 Uiso 1 1 calc R U . . .
C58 C 0.8335(3) 0.2461(2) 0.35263(13) 0.0519(6) Uani 1 1 d . . . . .
H58A H 0.8405 0.2615 0.3066 0.062 Uiso 1 1 calc R U . . .
H58B H 0.9143 0.2043 0.3664 0.062 Uiso 1 1 calc R U . . .
C59 C 0.7584(2) 0.35887(18) 0.38537(11) 0.0387(5) Uani 1 1 d . . . . .
H59A H 0.8069 0.3984 0.3909 0.046 Uiso 1 1 calc R U . . .
H59B H 0.6908 0.4137 0.3620 0.046 Uiso 1 1 calc R U . . .
C60 C 0.7154(2) 0.31558(18) 0.44746(10) 0.0334(4) Uani 1 1 d . . . . .
H60A H 0.7728 0.2954 0.4781 0.040 Uiso 1 1 calc R U . . .
H60B H 0.6368 0.3766 0.4642 0.040 Uiso 1 1 calc R U . . .
C61 C 0.38416(16) 0.32730(16) 0.55823(9) 0.0267(4) Uani 1 1 d . . . . .
H61A H 0.3504 0.2980 0.5305 0.032 Uiso 1 1 calc R U . . .
H61B H 0.3620 0.4111 0.5459 0.032 Uiso 1 1 calc R U . . .
C62 C 0.33761(18) 0.31300(18) 0.62584(9) 0.0313(4) Uani 1 1 d . . . . .
H62A H 0.3193 0.2451 0.6329 0.038 Uiso 1 1 calc R U . . .
H62B H 0.2651 0.3848 0.6388 0.038 Uiso 1 1 calc R U . . .
C63 C 0.44116(19) 0.29215(18) 0.66052(9) 0.0333(4) Uani 1 1 d . . . . .
H63A H 0.4427 0.3668 0.6657 0.040 Uiso 1 1 calc R U . . .
H63B H 0.4379 0.2509 0.7021 0.040 Uiso 1 1 calc R U . . .
C64 C 0.54683(18) 0.21580(17) 0.61717(9) 0.0299(4) Uani 1 1 d . . . . .
H64A H 0.6188 0.2232 0.6227 0.036 Uiso 1 1 calc R U . . .
H64B H 0.5636 0.1323 0.6252 0.036 Uiso 1 1 calc R U . . .


_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
Fe1 O3 1.9782(10) 2_765 ?
Fe1 O3 1.9782(10) . ?
Fe1 O1 1.9923(11) . ?
Fe1 O1 1.9923(11) 2_765 ?
Fe1 Li1 2.795(3) 2_765 ?
Fe1 Li1 2.795(3) . ?
Li1 O3 1.905(3) 2_765 ?
Li1 O1 1.923(3) . ?
Li1 O5 1.958(3) . ?
Li1 O4 2.001(3) . ?
Si1 O1 1.5973(11) . ?
Si1 O2 1.6450(11) . ?
Si1 C7 1.8691(16) . ?
Si1 C1 1.8733(17) . ?
Si2 O3 1.6011(11) . ?
Si2 O2 1.6461(11) . ?
Si2 C13 1.8637(16) . ?
Si2 C19 1.8681(16) . ?
O3 Li1 1.905(3) 2_765 ?
O4 C28 1.433(2) . ?
O4 C25 1.441(2) . ?
O5 C32 1.432(2) . ?
O5 C29 1.461(3) . ?
C1 C2 1.395(2) . ?
C1 C6 1.404(2) . ?
C2 C3 1.400(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.401(2) . ?
C7 C8 1.402(2) . ?
C8 C9 1.391(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.386(2) . ?
C13 C18 1.396(2) . ?
C14 C15 1.390(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.388(2) . ?
C19 C20 1.397(2) . ?
C20 C21 1.396(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.511(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.519(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.509(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.494(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.534(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.513(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
Fe2 O8 1.9828(11) . ?
Fe2 O8 1.9828(11) 2_656 ?
Fe2 O6 2.0080(10) . ?
Fe2 O6 2.0080(10) 2_656 ?
Fe2 Li2 2.752(3) . ?
Fe2 Li2 2.752(3) 2_656 ?
Li2 O8 1.903(3) 2_656 ?
Li2 O6 1.919(3) . ?
Li2 O9 1.956(3) . ?
Li2 O10 2.005(3) . ?
Si3 O6 1.6012(11) . ?
Si3 O7 1.6511(11) . ?
Si3 C33 1.8783(16) . ?
Si3 C39 1.8814(15) . ?
Si4 O8 1.6008(11) . ?
Si4 O7 1.6488(11) . ?
Si4 C45 1.8731(16) . ?
Si4 C51 1.8750(16) . ?
O8 Li2 1.903(3) 2_656 ?
O9 C60 1.440(2) . ?
O9 C57 1.452(3) . ?
O10 C61 1.443(2) . ?
O10 C64 1.468(2) . ?
C33 C34 1.394(2) . ?
C33 C38 1.399(2) . ?
C34 C35 1.395(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.379(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.403(2) . ?
C39 C40 1.404(2) . ?
C40 C41 1.393(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.388(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(2) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.392(2) . ?
C45 C50 1.401(2) . ?
C46 C47 1.394(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.392(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.379(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.394(2) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.398(2) . ?
C51 C52 1.403(2) . ?
C52 C53 1.393(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.383(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.388(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.396(2) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.494(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.514(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.509(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.514(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.519(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.508(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?

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
O3 Fe1 O3 180.0 2_765 . ?
O3 Fe1 O1 84.38(4) 2_765 . ?
O3 Fe1 O1 95.62(4) . . ?
O3 Fe1 O1 95.62(4) 2_765 2_765 ?
O3 Fe1 O1 84.38(4) . 2_765 ?
O1 Fe1 O1 180.0 . 2_765 ?
O3 Fe1 Li1 137.06(7) 2_765 2_765 ?
O3 Fe1 Li1 42.94(7) . 2_765 ?
O1 Fe1 Li1 136.54(7) . 2_765 ?
O1 Fe1 Li1 43.46(7) 2_765 2_765 ?
O3 Fe1 Li1 42.94(7) 2_765 . ?
O3 Fe1 Li1 137.06(7) . . ?
O1 Fe1 Li1 43.46(7) . . ?
O1 Fe1 Li1 136.54(7) 2_765 . ?
Li1 Fe1 Li1 180.0 2_765 . ?
O3 Li1 O1 88.30(12) 2_765 . ?
O3 Li1 O5 119.25(16) 2_765 . ?
O1 Li1 O5 122.27(16) . . ?
O3 Li1 O4 110.24(14) 2_765 . ?
O1 Li1 O4 114.12(16) . . ?
O5 Li1 O4 102.67(14) . . ?
O3 Li1 Fe1 45.01(7) 2_765 . ?
O1 Li1 Fe1 45.45(7) . . ?
O5 Li1 Fe1 146.46(15) . . ?
O4 Li1 Fe1 110.67(12) . . ?
O1 Si1 O2 112.65(6) . . ?
O1 Si1 C7 110.74(7) . . ?
O2 Si1 C7 106.27(7) . . ?
O1 Si1 C1 111.00(7) . . ?
O2 Si1 C1 106.09(6) . . ?
C7 Si1 C1 109.87(7) . . ?
O3 Si2 O2 111.44(6) . . ?
O3 Si2 C13 110.12(7) . . ?
O2 Si2 C13 107.51(6) . . ?
O3 Si2 C19 111.16(7) . . ?
O2 Si2 C19 107.11(7) . . ?
C13 Si2 C19 109.37(7) . . ?
Si1 O1 Li1 139.19(11) . . ?
Si1 O1 Fe1 129.67(7) . . ?
Li1 O1 Fe1 91.08(9) . . ?
Si1 O2 Si2 129.72(7) . . ?
Si2 O3 Li1 137.84(11) . 2_765 ?
Si2 O3 Fe1 129.56(6) . . ?
Li1 O3 Fe1 92.05(10) 2_765 . ?
C28 O4 C25 105.51(15) . . ?
C28 O4 Li1 123.23(14) . . ?
C25 O4 Li1 120.73(14) . . ?
C32 O5 C29 109.10(17) . . ?
C32 O5 Li1 125.04(16) . . ?
C29 O5 Li1 124.55(15) . . ?
C2 C1 C6 117.43(16) . . ?
C2 C1 Si1 121.78(14) . . ?
C6 C1 Si1 120.63(13) . . ?
C1 C2 C3 120.7(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.17(19) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 121.27(19) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C12 C7 C8 117.69(15) . . ?
C12 C7 Si1 122.30(12) . . ?
C8 C7 Si1 119.79(12) . . ?
C9 C8 C7 121.65(16) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C10 C9 C8 119.60(16) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.13(16) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 119.69(17) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C7 121.24(16) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
C14 C13 C18 117.53(16) . . ?
C14 C13 Si2 121.20(13) . . ?
C18 C13 Si2 121.09(12) . . ?
C13 C14 C15 120.93(19) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 119.70(18) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 119.45(18) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C13 121.87(17) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
C24 C19 C20 117.41(15) . . ?
C24 C19 Si2 121.53(13) . . ?
C20 C19 Si2 121.06(12) . . ?
C21 C20 C19 121.40(17) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C22 C21 C20 119.95(17) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 119.49(17) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.38(19) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 121.35(18) . . ?
C19 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
O4 C25 C26 105.75(17) . . ?
O4 C25 H25A 110.6 . . ?
C26 C25 H25A 110.6 . . ?
O4 C25 H25B 110.6 . . ?
C26 C25 H25B 110.6 . . ?
H25A C25 H25B 108.7 . . ?
C25 C26 C27 105.1(2) . . ?
C25 C26 H26A 110.7 . . ?
C27 C26 H26A 110.7 . . ?
C25 C26 H26B 110.7 . . ?
C27 C26 H26B 110.7 . . ?
H26A C26 H26B 108.8 . . ?
C28 C27 C26 104.3(2) . . ?
C28 C27 H27A 110.9 . . ?
C26 C27 H27A 110.9 . . ?
C28 C27 H27B 110.9 . . ?
C26 C27 H27B 110.9 . . ?
H27A C27 H27B 108.9 . . ?
O4 C28 C27 105.30(18) . . ?
O4 C28 H28A 110.7 . . ?
C27 C28 H28A 110.7 . . ?
O4 C28 H28B 110.7 . . ?
C27 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
O5 C29 C30 107.0(2) . . ?
O5 C29 H29A 110.3 . . ?
C30 C29 H29A 110.3 . . ?
O5 C29 H29B 110.3 . . ?
C30 C29 H29B 110.3 . . ?
H29A C29 H29B 108.6 . . ?
C29 C30 C31 101.96(19) . . ?
C29 C30 H30A 111.4 . . ?
C31 C30 H30A 111.4 . . ?
C29 C30 H30B 111.4 . . ?
C31 C30 H30B 111.4 . . ?
H30A C30 H30B 109.2 . . ?
C32 C31 C30 103.18(19) . . ?
C32 C31 H31A 111.1 . . ?
C30 C31 H31A 111.1 . . ?
C32 C31 H31B 111.1 . . ?
C30 C31 H31B 111.1 . . ?
H31A C31 H31B 109.1 . . ?
O5 C32 C31 106.4(2) . . ?
O5 C32 H32A 110.4 . . ?
C31 C32 H32A 110.4 . . ?
O5 C32 H32B 110.4 . . ?
C31 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
O8 Fe2 O8 180.00(6) . 2_656 ?
O8 Fe2 O6 95.19(4) . . ?
O8 Fe2 O6 84.81(4) 2_656 . ?
O8 Fe2 O6 84.81(4) . 2_656 ?
O8 Fe2 O6 95.19(4) 2_656 2_656 ?
O6 Fe2 O6 180.0 . 2_656 ?
O8 Fe2 Li2 136.27(6) . . ?
O8 Fe2 Li2 43.73(6) 2_656 . ?
O6 Fe2 Li2 44.18(6) . . ?
O6 Fe2 Li2 135.82(6) 2_656 . ?
O8 Fe2 Li2 43.73(6) . 2_656 ?
O8 Fe2 Li2 136.27(6) 2_656 2_656 ?
O6 Fe2 Li2 135.82(6) . 2_656 ?
O6 Fe2 Li2 44.18(6) 2_656 2_656 ?
Li2 Fe2 Li2 180.00(8) . 2_656 ?
O8 Li2 O6 89.54(12) 2_656 . ?
O8 Li2 O9 124.73(15) 2_656 . ?
O6 Li2 O9 117.21(15) . . ?
O8 Li2 O10 108.62(14) 2_656 . ?
O6 Li2 O10 108.84(14) . . ?
O9 Li2 O10 106.54(13) . . ?
O8 Li2 Fe2 46.09(7) 2_656 . ?
O6 Li2 Fe2 46.84(7) . . ?
O9 Li2 Fe2 150.27(14) . . ?
O10 Li2 Fe2 102.89(11) . . ?
O6 Si3 O7 112.17(6) . . ?
O6 Si3 C33 110.49(7) . . ?
O7 Si3 C33 104.67(7) . . ?
O6 Si3 C39 110.17(6) . . ?
O7 Si3 C39 106.44(6) . . ?
C33 Si3 C39 112.75(7) . . ?
O8 Si4 O7 112.27(6) . . ?
O8 Si4 C45 110.56(6) . . ?
O7 Si4 C45 106.30(6) . . ?
O8 Si4 C51 110.62(7) . . ?
O7 Si4 C51 107.36(6) . . ?
C45 Si4 C51 109.58(7) . . ?
Si3 O6 Li2 142.46(10) . . ?
Si3 O6 Fe2 127.08(6) . . ?
Li2 O6 Fe2 88.98(9) . . ?
Si4 O7 Si3 128.75(7) . . ?
Si4 O8 Li2 138.09(11) . 2_656 ?
Si4 O8 Fe2 130.43(6) . . ?
Li2 O8 Fe2 90.18(9) 2_656 . ?
C60 O9 C57 108.90(14) . . ?
C60 O9 Li2 125.81(14) . . ?
C57 O9 Li2 123.72(14) . . ?
C61 O10 C64 108.67(13) . . ?
C61 O10 Li2 120.52(13) . . ?
C64 O10 Li2 117.84(13) . . ?
C34 C33 C38 117.25(15) . . ?
C34 C33 Si3 120.23(13) . . ?
C38 C33 Si3 122.40(13) . . ?
C33 C34 C35 121.68(18) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 120.11(18) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 119.34(17) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C36 C37 C38 120.4(2) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C33 121.14(18) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?
C44 C39 C40 116.87(14) . . ?
C44 C39 Si3 122.26(12) . . ?
C40 C39 Si3 120.69(12) . . ?
C41 C40 C39 121.95(16) . . ?
C41 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
C42 C41 C40 119.65(17) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C43 C42 C41 119.74(15) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 120.25(16) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C39 121.50(16) . . ?
C43 C44 H44 119.2 . . ?
C39 C44 H44 119.2 . . ?
C46 C45 C50 117.11(15) . . ?
C46 C45 Si4 123.39(12) . . ?
C50 C45 Si4 119.44(12) . . ?
C45 C46 C47 121.60(17) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 H46 119.2 . . ?
C48 C47 C46 120.01(18) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C47 119.55(17) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C50 119.97(17) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 C45 121.73(16) . . ?
C49 C50 H50 119.1 . . ?
C45 C50 H50 119.1 . . ?
C56 C51 C52 117.31(15) . . ?
C56 C51 Si4 121.98(12) . . ?
C52 C51 Si4 120.70(12) . . ?
C53 C52 C51 121.42(16) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C54 C53 C52 120.21(17) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 119.54(16) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C54 C55 C56 120.14(17) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C55 C56 C51 121.37(16) . . ?
C55 C56 H56 119.3 . . ?
C51 C56 H56 119.3 . . ?
O9 C57 C58 106.14(18) . . ?
O9 C57 H57A 110.5 . . ?
C58 C57 H57A 110.5 . . ?
O9 C57 H57B 110.5 . . ?
C58 C57 H57B 110.5 . . ?
H57A C57 H57B 108.7 . . ?
C57 C58 C59 102.23(19) . . ?
C57 C58 H58A 111.3 . . ?
C59 C58 H58A 111.3 . . ?
C57 C58 H58B 111.3 . . ?
C59 C58 H58B 111.3 . . ?
H58A C58 H58B 109.2 . . ?
C60 C59 C58 102.37(17) . . ?
C60 C59 H59A 111.3 . . ?
C58 C59 H59A 111.3 . . ?
C60 C59 H59B 111.3 . . ?
C58 C59 H59B 111.3 . . ?
H59A C59 H59B 109.2 . . ?
O9 C60 C59 105.84(16) . . ?
O9 C60 H60A 110.6 . . ?
C59 C60 H60A 110.6 . . ?
O9 C60 H60B 110.6 . . ?
C59 C60 H60B 110.6 . . ?
H60A C60 H60B 108.7 . . ?
O10 C61 C62 106.35(15) . . ?
O10 C61 H61A 110.5 . . ?
C62 C61 H61A 110.5 . . ?
O10 C61 H61B 110.5 . . ?
C62 C61 H61B 110.5 . . ?
H61A C61 H61B 108.7 . . ?
C61 C62 C63 102.66(16) . . ?
C61 C62 H62A 111.2 . . ?
C63 C62 H62A 111.2 . . ?
C61 C62 H62B 111.2 . . ?
C63 C62 H62B 111.2 . . ?
H62A C62 H62B 109.1 . . ?
C64 C63 C62 101.59(16) . . ?
C64 C63 H63A 111.5 . . ?
C62 C63 H63A 111.5 . . ?
C64 C63 H63B 111.5 . . ?
C62 C63 H63B 111.5 . . ?
H63A C63 H63B 109.3 . . ?
O10 C64 C63 105.13(15) . . ?
O10 C64 H64A 110.7 . . ?
C63 C64 H64A 110.7 . . ?
O10 C64 H64B 110.7 . . ?
C63 C64 H64B 110.7 . . ?
H64A C64 H64B 108.8 . . ?

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
O2 Si1 O1 Li1 -147.67(17) . . . . ?
C7 Si1 O1 Li1 -28.80(19) . . . . ?
C1 Si1 O1 Li1 93.52(18) . . . . ?
O2 Si1 O1 Fe1 28.94(11) . . . . ?
C7 Si1 O1 Fe1 147.80(9) . . . . ?
C1 Si1 O1 Fe1 -89.87(10) . . . . ?
O1 Si1 O2 Si2 -14.60(12) . . . . ?
C7 Si1 O2 Si2 -136.04(9) . . . . ?
C1 Si1 O2 Si2 107.04(10) . . . . ?
O3 Si2 O2 Si1 -14.38(11) . . . . ?
C13 Si2 O2 Si1 -135.15(9) . . . . ?
C19 Si2 O2 Si1 107.40(10) . . . . ?
O2 Si2 O3 Li1 -155.81(16) . . . 2_765 ?
C13 Si2 O3 Li1 -36.59(18) . . . 2_765 ?
C19 Si2 O3 Li1 84.79(17) . . . 2_765 ?
O2 Si2 O3 Fe1 35.31(10) . . . . ?
C13 Si2 O3 Fe1 154.54(8) . . . . ?
C19 Si2 O3 Fe1 -84.09(9) . . . . ?
O1 Si1 C1 C2 13.84(16) . . . . ?
O2 Si1 C1 C2 -108.85(14) . . . . ?
C7 Si1 C1 C2 136.67(14) . . . . ?
O1 Si1 C1 C6 -170.83(13) . . . . ?
O2 Si1 C1 C6 66.48(14) . . . . ?
C7 Si1 C1 C6 -48.00(15) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
Si1 C1 C2 C3 174.73(14) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
Si1 C1 C6 C5 -174.56(14) . . . . ?
O1 Si1 C7 C12 -107.18(14) . . . . ?
O2 Si1 C7 C12 15.47(15) . . . . ?
C1 Si1 C7 C12 129.83(13) . . . . ?
O1 Si1 C7 C8 67.27(14) . . . . ?
O2 Si1 C7 C8 -170.07(12) . . . . ?
C1 Si1 C7 C8 -55.71(14) . . . . ?
C12 C7 C8 C9 -0.6(2) . . . . ?
Si1 C7 C8 C9 -175.33(13) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C10 C11 C12 C7 0.5(3) . . . . ?
C8 C7 C12 C11 0.2(2) . . . . ?
Si1 C7 C12 C11 174.72(13) . . . . ?
O3 Si2 C13 C14 -93.19(18) . . . . ?
O2 Si2 C13 C14 28.40(19) . . . . ?
C19 Si2 C13 C14 144.37(18) . . . . ?
O3 Si2 C13 C18 81.84(15) . . . . ?
O2 Si2 C13 C18 -156.57(14) . . . . ?
C19 Si2 C13 C18 -40.60(16) . . . . ?
C18 C13 C14 C15 -2.3(4) . . . . ?
Si2 C13 C14 C15 172.9(2) . . . . ?
C13 C14 C15 C16 -0.7(5) . . . . ?
C14 C15 C16 C17 3.6(5) . . . . ?
C15 C16 C17 C18 -3.2(4) . . . . ?
C16 C17 C18 C13 0.1(3) . . . . ?
C14 C13 C18 C17 2.7(3) . . . . ?
Si2 C13 C18 C17 -172.50(15) . . . . ?
O3 Si2 C19 C24 -2.53(17) . . . . ?
O2 Si2 C19 C24 -124.48(15) . . . . ?
C13 Si2 C19 C24 119.29(15) . . . . ?
O3 Si2 C19 C20 176.94(13) . . . . ?
O2 Si2 C19 C20 54.98(15) . . . . ?
C13 Si2 C19 C20 -61.25(15) . . . . ?
C24 C19 C20 C21 -0.2(3) . . . . ?
Si2 C19 C20 C21 -179.72(14) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C20 C21 C22 C23 0.9(3) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C20 C19 C24 C23 0.5(3) . . . . ?
Si2 C19 C24 C23 -179.99(17) . . . . ?
C22 C23 C24 C19 -0.1(3) . . . . ?
C28 O4 C25 C26 34.8(2) . . . . ?
Li1 O4 C25 C26 -111.0(2) . . . . ?
O4 C25 C26 C27 -17.4(3) . . . . ?
C25 C26 C27 C28 -5.2(3) . . . . ?
C25 O4 C28 C27 -38.3(2) . . . . ?
Li1 O4 C28 C27 106.4(2) . . . . ?
C26 C27 C28 O4 26.3(3) . . . . ?
C32 O5 C29 C30 -12.7(3) . . . . ?
Li1 O5 C29 C30 179.88(18) . . . . ?
O5 C29 C30 C31 29.4(3) . . . . ?
C29 C30 C31 C32 -34.7(3) . . . . ?
C29 O5 C32 C31 -10.1(3) . . . . ?
Li1 O5 C32 C31 157.23(18) . . . . ?
C30 C31 C32 O5 28.2(3) . . . . ?
O7 Si3 O6 Li2 -159.53(17) . . . . ?
C33 Si3 O6 Li2 84.09(18) . . . . ?
C39 Si3 O6 Li2 -41.15(19) . . . . ?
O7 Si3 O6 Fe2 39.25(9) . . . . ?
C33 Si3 O6 Fe2 -77.13(9) . . . . ?
C39 Si3 O6 Fe2 157.63(7) . . . . ?
O8 Si4 O7 Si3 -20.76(11) . . . . ?
C45 Si4 O7 Si3 -141.77(9) . . . . ?
C51 Si4 O7 Si3 101.02(9) . . . . ?
O6 Si3 O7 Si4 -10.46(11) . . . . ?
C33 Si3 O7 Si4 109.37(9) . . . . ?
C39 Si3 O7 Si4 -131.02(9) . . . . ?
O7 Si4 O8 Li2 -133.75(16) . . . 2_656 ?
C45 Si4 O8 Li2 -15.23(18) . . . 2_656 ?
C51 Si4 O8 Li2 106.34(17) . . . 2_656 ?
O7 Si4 O8 Fe2 29.04(11) . . . . ?
C45 Si4 O8 Fe2 147.57(8) . . . . ?
C51 Si4 O8 Fe2 -90.87(10) . . . . ?
O6 Si3 C33 C34 -14.20(15) . . . . ?
O7 Si3 C33 C34 -135.15(13) . . . . ?
C39 Si3 C33 C34 109.58(14) . . . . ?
O6 Si3 C33 C38 161.60(14) . . . . ?
O7 Si3 C33 C38 40.65(16) . . . . ?
C39 Si3 C33 C38 -74.62(16) . . . . ?
C38 C33 C34 C35 -0.9(3) . . . . ?
Si3 C33 C34 C35 175.13(14) . . . . ?
C33 C34 C35 C36 -0.6(3) . . . . ?
C34 C35 C36 C37 1.7(3) . . . . ?
C35 C36 C37 C38 -1.2(3) . . . . ?
C36 C37 C38 C33 -0.3(3) . . . . ?
C34 C33 C38 C37 1.4(3) . . . . ?
Si3 C33 C38 C37 -174.55(16) . . . . ?
O6 Si3 C39 C44 -172.43(12) . . . . ?
O7 Si3 C39 C44 -50.59(14) . . . . ?
C33 Si3 C39 C44 63.62(15) . . . . ?
O6 Si3 C39 C40 2.52(15) . . . . ?
O7 Si3 C39 C40 124.36(13) . . . . ?
C33 Si3 C39 C40 -121.43(14) . . . . ?
C44 C39 C40 C41 1.3(2) . . . . ?
Si3 C39 C40 C41 -173.94(14) . . . . ?
C39 C40 C41 C42 0.4(3) . . . . ?
C40 C41 C42 C43 -1.7(3) . . . . ?
C41 C42 C43 C44 1.3(3) . . . . ?
C42 C43 C44 C39 0.4(3) . . . . ?
C40 C39 C44 C43 -1.7(2) . . . . ?
Si3 C39 C44 C43 173.45(13) . . . . ?
O8 Si4 C45 C46 -120.06(15) . . . . ?
O7 Si4 C45 C46 2.04(16) . . . . ?
C51 Si4 C45 C46 117.76(15) . . . . ?
O8 Si4 C45 C50 56.85(14) . . . . ?
O7 Si4 C45 C50 178.95(12) . . . . ?
C51 Si4 C45 C50 -65.33(14) . . . . ?
C50 C45 C46 C47 1.5(3) . . . . ?
Si4 C45 C46 C47 178.45(16) . . . . ?
C45 C46 C47 C48 -1.2(3) . . . . ?
C46 C47 C48 C49 -0.1(3) . . . . ?
C47 C48 C49 C50 1.1(3) . . . . ?
C48 C49 C50 C45 -0.9(3) . . . . ?
C46 C45 C50 C49 -0.5(3) . . . . ?
Si4 C45 C50 C49 -177.55(14) . . . . ?
O8 Si4 C51 C56 5.26(15) . . . . ?
O7 Si4 C51 C56 -117.55(13) . . . . ?
C45 Si4 C51 C56 127.41(13) . . . . ?
O8 Si4 C51 C52 -176.11(12) . . . . ?
O7 Si4 C51 C52 61.08(14) . . . . ?
C45 Si4 C51 C52 -53.96(14) . . . . ?
C56 C51 C52 C53 0.6(2) . . . . ?
Si4 C51 C52 C53 -178.10(13) . . . . ?
C51 C52 C53 C54 -0.3(3) . . . . ?
C52 C53 C54 C55 -0.3(3) . . . . ?
C53 C54 C55 C56 0.7(3) . . . . ?
C54 C55 C56 C51 -0.5(3) . . . . ?
C52 C51 C56 C55 -0.2(2) . . . . ?
Si4 C51 C56 C55 178.49(13) . . . . ?
C60 O9 C57 C58 12.8(3) . . . . ?
Li2 O9 C57 C58 179.18(18) . . . . ?
O9 C57 C58 C59 -31.6(3) . . . . ?
C57 C58 C59 C60 37.7(3) . . . . ?
C57 O9 C60 C59 11.6(2) . . . . ?
Li2 O9 C60 C59 -154.43(17) . . . . ?
C58 C59 C60 O9 -30.8(2) . . . . ?
C64 O10 C61 C62 -6.65(19) . . . . ?
Li2 O10 C61 C62 133.82(15) . . . . ?
O10 C61 C62 C63 28.56(19) . . . . ?
C61 C62 C63 C64 -38.62(19) . . . . ?
C61 O10 C64 C63 -18.26(19) . . . . ?
Li2 O10 C64 C63 -159.94(15) . . . . ?
C62 C63 C64 O10 35.27(19) . . . . ?

_refine_diff_density_max         1.107
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.070

_shelxl_version_number           2013-4

