# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1042692'
_audit_update_record             
;
2015-01-08 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013

#Dr. Lee Martin

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H2 Fe Li O13, 4(C10 H8 S8)'
_chemical_formula_sum            'C46 H34 Fe Li O13 S32'
_chemical_formula_weight         1883.44

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.7086(5)
_cell_length_b                   37.248(2)
_cell_length_c                   22.1051(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.193(3)
_cell_angle_gamma                90
_cell_volume                     7170.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    11847
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       'Cut Blade'
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_F_000             3820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.199
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8895
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'

_exptl_special_details           
;
SADABS was used to perform the Absorption correction
Estimated minimum and maximum transmission: 0.6194 0.7456
The given Tmin and Tmax were generated using the SHELX SIZE command
;



_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  
'Bruker-Nonius APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_reflns_number            65642
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.973
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16265
_reflns_number_gt                11987
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
 Refined as a 2-component twin.
 The SQUEEZE algorithm within PLATON was used on some highly disordered
 solvent. It was not possible to identify the removed solvent.
 There was disorder in 2 of the ethylene bridges for which the atoms are
 left isotropic, geometrical restraints (SADI) employed and a general
 displacment restraint (RIGU) was used.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0084P)²+105.4418P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16265
_refine_ls_number_parameters     840
_refine_ls_number_restraints     776
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.1031
_refine_ls_wR_factor_ref         0.2011
_refine_ls_wR_factor_gt          0.1820
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_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
Li1 Li 0.376(2) 0.7499(6) 0.8666(5) 0.033(3) Uani 1 1 d D U . . .
Fe1 Fe -0.1274(2) 0.75027(4) 0.72824(6) 0.0277(3) Uani 1 1 d . U . . .
C1 C 0.5650(15) 0.3524(3) 0.5252(5) 0.032(2) Uani 1 1 d . U . . .
H1A H 0.4562 0.3514 0.5121 0.038 Uiso 1 1 calc R U . . .
H1B H 0.6212 0.3335 0.5031 0.038 Uiso 1 1 calc R U . . .
C2 C 0.5732(13) 0.3446(3) 0.5911(5) 0.027(2) Uani 1 1 d . U . . .
H2A H 0.6799 0.3486 0.6052 0.032 Uiso 1 1 calc R U . . .
H2B H 0.5491 0.3189 0.5975 0.032 Uiso 1 1 calc R U . . .
C3 C 0.4932(12) 0.4136(2) 0.6122(5) 0.0213(19) Uani 1 1 d . U . . .
C4 C 0.5712(13) 0.4232(3) 0.5621(5) 0.025(2) Uani 1 1 d . U . . .
C5 C 0.5218(13) 0.4828(3) 0.6173(5) 0.024(2) Uani 1 1 d . U . . .
C6 C 0.5172(12) 0.5180(3) 0.6359(5) 0.022(2) Uani 1 1 d . U . . .
C7 C 0.5563(12) 0.5865(2) 0.6447(4) 0.022(2) Uani 1 1 d . U . . .
C8 C 0.4804(12) 0.5762(3) 0.6946(4) 0.0229(19) Uani 1 1 d . U . . .
C9 C 0.4668(14) 0.6479(2) 0.7325(5) 0.031(2) Uani 1 1 d . U . . .
H9A H 0.3832 0.6571 0.7063 0.037 Uiso 1 1 calc R U . . .
H9B H 0.4717 0.6634 0.7688 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6146(14) 0.6507(3) 0.6994(5) 0.032(2) Uani 1 1 d . U . . .
H10A H 0.6962 0.6390 0.7236 0.038 Uiso 1 1 calc R U . . .
H10B H 0.6420 0.6764 0.6952 0.038 Uiso 1 1 calc R U . . .
S1 S 0.6443(4) 0.39594(7) 0.50450(13) 0.0293(6) Uani 1 1 d . U . . .
S2 S 0.4471(4) 0.37084(7) 0.63669(12) 0.0276(6) Uani 1 1 d . U . . .
S3 S 0.4360(3) 0.44916(7) 0.65920(12) 0.0254(6) Uani 1 1 d . U . . .
S4 S 0.6040(3) 0.46897(6) 0.54960(12) 0.0250(6) Uani 1 1 d . U . . .
S5 S 0.6018(3) 0.55201(7) 0.59313(11) 0.0252(6) Uani 1 1 d . U . . .
S6 S 0.4382(3) 0.53126(7) 0.70302(12) 0.0265(6) Uani 1 1 d . U . . .
S7 S 0.4205(3) 0.60275(7) 0.75573(12) 0.0268(6) Uani 1 1 d . U . . .
S8 S 0.6094(3) 0.63011(7) 0.62379(12) 0.0267(6) Uani 1 1 d . U . . .
C11 C 0.3227(15) 0.6568(3) 0.9206(5) 0.036(3) Uani 1 1 d . U . . .
H11A H 0.4316 0.6551 0.9081 0.044 Uiso 1 1 calc R U . . .
H11B H 0.2908 0.6822 0.9170 0.044 Uiso 1 1 calc R U . . .
C12 C 0.3092(14) 0.6453(3) 0.9855(5) 0.031(2) Uani 1 1 d . U . . .
H12A H 0.1992 0.6429 0.9959 0.037 Uiso 1 1 calc R U . . .
H12B H 0.3536 0.6642 1.0118 0.037 Uiso 1 1 calc R U . . .
C13 C 0.3291(13) 0.5761(3) 0.9446(5) 0.026(2) Uani 1 1 d . U . . .
C14 C 0.2528(13) 0.5856(3) 0.8940(5) 0.027(2) Uani 1 1 d . U . . .
C15 C 0.2788(14) 0.5169(3) 0.8881(5) 0.028(2) Uani 1 1 d . U . . .
C16 C 0.2749(14) 0.4823(3) 0.8693(5) 0.027(2) Uani 1 1 d . U . . .
C17 C 0.2458(15) 0.4232(3) 0.8070(5) 0.033(2) Uani 1 1 d . U . . .
C18 C 0.3186(15) 0.4139(3) 0.8584(5) 0.033(2) Uani 1 1 d . U . . .
C19 C 0.3726(17) 0.3521(4) 0.8006(6) 0.015(4) Uiso 0.58(2) 1 d D . P A 1
H19A H 0.4452 0.3658 0.7750 0.018 Uiso 0.58(2) 1 calc R U P A 1
H19B H 0.4102 0.3271 0.8026 0.018 Uiso 0.58(2) 1 calc R U P A 1
C20 C 0.219(2) 0.3520(3) 0.7696(7) 0.016(4) Uiso 0.58(2) 1 d D . P A 1
H20A H 0.1385 0.3436 0.7977 0.019 Uiso 0.58(2) 1 calc R U P A 1
H20B H 0.2211 0.3358 0.7341 0.019 Uiso 0.58(2) 1 calc R U P A 1
S11 S 0.2049(4) 0.62929(7) 0.86931(13) 0.0302(6) Uani 1 1 d . U . . .
S12 S 0.4052(4) 0.60335(7) 1.00076(13) 0.0356(7) Uani 1 1 d . U . . .
S13 S 0.3621(4) 0.53038(7) 0.95473(13) 0.0309(7) Uani 1 1 d . U . . .
S14 S 0.1873(3) 0.55107(7) 0.84672(13) 0.0278(6) Uani 1 1 d . U . . .
S15 S 0.1904(4) 0.46875(7) 0.80100(13) 0.0284(6) Uani 1 1 d . U . . .
S16 S 0.3606(4) 0.44786(7) 0.90990(13) 0.0323(7) Uani 1 1 d . U . . .
S17 S 0.3802(4) 0.37094(7) 0.87705(13) 0.0425(9) Uani 1 1 d D U . . .
S18 S 0.1812(4) 0.39776(7) 0.74606(13) 0.0394(8) Uani 1 1 d D U . . .
C119 C 0.269(4) 0.3410(8) 0.8324(12) 0.055(10) Uiso 0.42(2) 1 d D . P A 2
H19C H 0.3106 0.3164 0.8347 0.066 Uiso 0.42(2) 1 calc R U P A 2
H19D H 0.1608 0.3407 0.8463 0.066 Uiso 0.42(2) 1 calc R U P A 2
C120 C 0.279(4) 0.3553(7) 0.7688(13) 0.047(9) Uiso 0.42(2) 1 d D . P A 2
H20C H 0.2398 0.3362 0.7417 0.056 Uiso 0.42(2) 1 calc R U P A 2
H20D H 0.3892 0.3583 0.7596 0.056 Uiso 0.42(2) 1 calc R U P A 2
C21 C 0.7940(15) 0.6472(3) 0.9800(5) 0.033(2) Uani 1 1 d . U . . .
H21A H 0.6837 0.6431 0.9882 0.040 Uiso 1 1 calc R U . . .
H21B H 0.8298 0.6667 1.0071 0.040 Uiso 1 1 calc R U . . .
C22 C 0.8129(14) 0.6591(3) 0.9145(5) 0.029(2) Uani 1 1 d . U . . .
H22A H 0.9235 0.6590 0.9043 0.035 Uiso 1 1 calc R U . . .
H22B H 0.7755 0.6841 0.9105 0.035 Uiso 1 1 calc R U . . .
C23 C 0.7591(13) 0.5887(3) 0.8881(5) 0.028(2) Uani 1 1 d . U . . .
C24 C 0.8302(13) 0.5786(3) 0.9392(5) 0.0232(19) Uani 1 1 d . U . . .
C25 C 0.7805(13) 0.5193(3) 0.8855(5) 0.027(2) Uani 1 1 d . U . . .
C26 C 0.7842(13) 0.4846(3) 0.8677(5) 0.026(2) Uani 1 1 d . U . . .
C27 C 0.8389(13) 0.4174(3) 0.8570(5) 0.025(2) Uani 1 1 d . U . . .
C28 C 0.7610(13) 0.4257(3) 0.8059(5) 0.026(2) Uani 1 1 d . U . . .
C29 C 0.7759(18) 0.3554(3) 0.7669(6) 0.024(3) Uiso 0.80(2) 1 d D . P B 1
H29A H 0.7125 0.3369 0.7466 0.029 Uiso 0.80(2) 1 calc R U P B 1
H29B H 0.8824 0.3527 0.7521 0.029 Uiso 0.80(2) 1 calc R U P B 1
C30 C 0.7745(13) 0.3484(3) 0.8339(5) 0.017(3) Uiso 0.80(2) 1 d D . P B 1
H30A H 0.7971 0.3227 0.8410 0.021 Uiso 0.80(2) 1 calc R U P B 1
H30B H 0.6701 0.3532 0.8495 0.021 Uiso 0.80(2) 1 calc R U P B 1
S21 S 0.8989(4) 0.60701(7) 0.99678(13) 0.0314(6) Uani 1 1 d . U . . .
S22 S 0.7111(4) 0.63109(7) 0.86111(13) 0.0298(6) Uani 1 1 d . U . . .
S23 S 0.6892(3) 0.55282(7) 0.84337(13) 0.0273(6) Uani 1 1 d . U . . .
S24 S 0.8570(4) 0.53345(7) 0.95401(12) 0.0283(6) Uani 1 1 d . U . . .
S25 S 0.8658(4) 0.45068(7) 0.91076(12) 0.0290(6) Uani 1 1 d . U . . .
S26 S 0.6958(3) 0.47027(7) 0.80060(12) 0.0269(6) Uani 1 1 d . U . . .
S27 S 0.7051(4) 0.39958(7) 0.74482(13) 0.0349(7) Uani 1 1 d D U . . .
S28 S 0.9080(4) 0.37456(7) 0.87556(13) 0.0347(7) Uani 1 1 d D U . . .
C129 C 0.717(5) 0.3535(7) 0.772(2) 0.025(13) Uiso 0.20(2) 1 d D . P B 2
H29C H 0.6305 0.3479 0.7999 0.030 Uiso 0.20(2) 1 calc R U P B 2
H29D H 0.7161 0.3362 0.7385 0.030 Uiso 0.20(2) 1 calc R U P B 2
C130 C 0.868(4) 0.3523(9) 0.8059(12) 0.009(10) Uiso 0.20(2) 1 d D . P B 2
H30C H 0.9462 0.3609 0.7769 0.010 Uiso 0.20(2) 1 calc R U P B 2
H30D H 0.8903 0.3266 0.8129 0.010 Uiso 0.20(2) 1 calc R U P B 2
C31 C 0.0659(16) 0.3400(3) 0.5732(6) 0.041(3) Uani 1 1 d . U . . .
H31A H 0.1739 0.3355 0.5852 0.049 Uiso 1 1 calc R U . . .
H31B H 0.0119 0.3166 0.5737 0.049 Uiso 1 1 calc R U . . .
C32 C 0.0646(16) 0.3537(3) 0.5106(5) 0.038(3) Uani 1 1 d . U . . .
H32A H -0.0429 0.3591 0.4991 0.046 Uiso 1 1 calc R U . . .
H32B H 0.1018 0.3345 0.4835 0.046 Uiso 1 1 calc R U . . .
C33 C 0.1057(13) 0.4208(3) 0.5529(5) 0.027(2) Uani 1 1 d . U . . .
C34 C 0.0240(12) 0.4115(2) 0.6029(5) 0.026(2) Uani 1 1 d . U . . .
C35 C 0.0454(13) 0.4804(3) 0.6080(5) 0.025(2) Uani 1 1 d . U . . .
C36 C 0.0473(12) 0.5150(3) 0.6271(5) 0.026(2) Uani 1 1 d . U . . .
C37 C 0.0155(13) 0.5729(3) 0.6894(5) 0.027(2) Uani 1 1 d . U . . .
C38 C 0.0998(14) 0.5824(3) 0.6406(5) 0.029(2) Uani 1 1 d . U . . .
C39 C 0.0291(13) 0.6513(3) 0.6612(5) 0.027(2) Uani 1 1 d . U . . .
H39A H 0.0521 0.6770 0.6542 0.032 Uiso 1 1 calc R U . . .
H39B H -0.0727 0.6463 0.6430 0.032 Uiso 1 1 calc R U . . .
C40 C 0.0191(14) 0.6448(2) 0.7300(5) 0.027(2) Uani 1 1 d . U . . .
H40A H -0.0523 0.6625 0.7478 0.033 Uiso 1 1 calc R U . . .
H40B H 0.1216 0.6488 0.7482 0.033 Uiso 1 1 calc R U . . .
S31 S -0.0197(3) 0.36847(7) 0.62911(13) 0.0306(6) Uani 1 1 d . U . . .
S32 S 0.1786(4) 0.39330(7) 0.49778(13) 0.0324(6) Uani 1 1 d . U . . .
S33 S 0.1290(4) 0.46712(7) 0.54043(13) 0.0294(6) Uani 1 1 d . U . . .
S34 S -0.0502(3) 0.44669(7) 0.64766(13) 0.0302(6) Uani 1 1 d . U . . .
S35 S -0.0512(4) 0.52878(7) 0.69264(13) 0.0302(6) Uani 1 1 d . U . . .
S36 S 0.1301(3) 0.54953(7) 0.58579(12) 0.0265(6) Uani 1 1 d . U . . .
S37 S 0.1670(3) 0.62551(7) 0.62342(13) 0.0280(6) Uani 1 1 d . U . . .
S38 S -0.0467(3) 0.59941(7) 0.74967(12) 0.0269(6) Uani 1 1 d . U . . .
C41 C 0.1440(13) 0.7326(3) 0.7879(5) 0.030(2) Uani 1 1 d . U . . .
C42 C 0.0928(13) 0.7689(3) 0.8165(5) 0.0264(19) Uani 1 1 d . U . . .
O41 O 0.0664(9) 0.72264(18) 0.7421(3) 0.0313(16) Uani 1 1 d . U . . .
O42 O -0.0256(10) 0.78197(19) 0.7926(3) 0.0341(17) Uani 1 1 d . U . . .
O43 O 0.1698(9) 0.7813(2) 0.8569(4) 0.0401(19) Uani 1 1 d . U . . .
O44 O 0.2552(10) 0.7163(2) 0.8101(4) 0.0370(18) Uani 1 1 d . U . . .
C51 C -0.1659(14) 0.7334(3) 0.6060(5) 0.035(2) Uani 1 1 d . U . . .
C52 C -0.0719(14) 0.7698(3) 0.6079(5) 0.035(2) Uani 1 1 d . U . . .
O51 O -0.1969(9) 0.72068(19) 0.6579(3) 0.0349(17) Uani 1 1 d . U . . .
O52 O -0.0542(9) 0.7811(2) 0.6618(3) 0.0349(17) Uani 1 1 d . U . . .
O53 O -0.0261(11) 0.7847(2) 0.5617(4) 0.052(2) Uani 1 1 d . U . . .
O54 O -0.2035(12) 0.7198(2) 0.5572(4) 0.053(2) Uani 1 1 d . U . . .
C61 C 0.6510(13) 0.7308(3) 0.8117(5) 0.029(2) Uani 1 1 d . U . . .
C62 C 0.5969(12) 0.7667(3) 0.7853(4) 0.0250(19) Uani 1 1 d . U . . .
O61 O 0.7712(9) 0.71748(18) 0.7896(3) 0.0293(16) Uani 1 1 d . U . . .
O62 O 0.6781(9) 0.77712(18) 0.7399(3) 0.0304(16) Uani 1 1 d . U . . .
O63 O 0.4859(10) 0.7822(2) 0.8057(4) 0.0367(18) Uani 1 1 d . U . . .
O64 O 0.5741(9) 0.7176(2) 0.8535(4) 0.0405(18) Uani 1 1 d . U . . .
O100 O 0.3928(13) 0.7492(3) 0.9515(3) 0.059(2) Uani 1 1 d G U . . .
H101 H 0.3188 0.7495 0.9765 0.089 Uiso 1 1 d DG U . . .
H102 H 0.4739 0.7511 0.9728 0.089 Uiso 1 1 d DG 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
Li1 O100 1.884(13) . ?
Li1 O63 2.05(2) . ?
Li1 O44 2.05(2) . ?
Li1 O64 2.13(2) . ?
Li1 O43 2.15(2) . ?
Fe1 O52 1.972(7) . ?
Fe1 O62 1.984(8) 1_455 ?
Fe1 O51 1.998(8) . ?
Fe1 O41 2.000(8) . ?
Fe1 O61 2.029(7) 1_455 ?
Fe1 O42 2.048(8) . ?
C1 C2 1.488(14) . ?
C1 S1 1.821(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 S2 1.785(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.350(14) . ?
C3 S2 1.729(10) . ?
C3 S3 1.758(10) . ?
C4 S1 1.749(10) . ?
C4 S4 1.751(10) . ?
C5 C6 1.374(13) . ?
C5 S3 1.731(10) . ?
C5 S4 1.739(10) . ?
C6 S6 1.709(10) . ?
C6 S5 1.745(10) . ?
C7 C8 1.342(13) . ?
C7 S8 1.753(10) . ?
C7 S5 1.763(10) . ?
C8 S6 1.726(10) . ?
C8 S7 1.755(10) . ?
C9 C10 1.487(15) . ?
C9 S7 1.805(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 S8 1.840(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.502(16) . ?
C11 S11 1.838(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 S12 1.803(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.347(15) . ?
C13 S12 1.734(11) . ?
C13 S13 1.740(10) . ?
C14 S14 1.752(11) . ?
C14 S11 1.766(10) . ?
C15 C16 1.357(13) . ?
C15 S13 1.714(11) . ?
C15 S14 1.757(11) . ?
C16 S16 1.731(11) . ?
C16 S15 1.752(11) . ?
C17 C18 1.344(17) . ?
C17 S18 1.740(12) . ?
C17 S15 1.768(10) . ?
C18 S17 1.737(11) . ?
C18 S16 1.739(11) . ?
C19 C20 1.50(2) . ?
C19 S17 1.829(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 S18 1.812(13) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
S17 C119 1.78(2) . ?
S18 C120 1.863(18) . ?
C119 C120 1.51(2) . ?
C119 H19C 0.9900 . ?
C119 H19D 0.9900 . ?
C120 H20C 0.9900 . ?
C120 H20D 0.9900 . ?
C21 C22 1.524(15) . ?
C21 S21 1.792(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 S22 1.807(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.339(15) . ?
C23 S22 1.740(11) . ?
C23 S23 1.769(11) . ?
C24 S24 1.728(10) . ?
C24 S21 1.759(10) . ?
C25 C26 1.351(14) . ?
C25 S24 1.734(11) . ?
C25 S23 1.748(11) . ?
C26 S25 1.733(11) . ?
C26 S26 1.753(11) . ?
C27 C28 1.353(15) . ?
C27 S25 1.731(10) . ?
C27 S28 1.754(10) . ?
C28 S27 1.731(11) . ?
C28 S26 1.760(10) . ?
C29 C30 1.505(15) . ?
C29 S27 1.822(11) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 S28 1.773(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
S27 C129 1.83(2) . ?
S28 C130 1.78(2) . ?
C129 C130 1.51(2) . ?
C129 H29C 0.9900 . ?
C129 H29D 0.9900 . ?
C130 H30C 0.9900 . ?
C130 H30D 0.9900 . ?
C31 C32 1.475(16) . ?
C31 S31 1.792(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 S32 1.800(12) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.362(15) . ?
C33 S32 1.715(11) . ?
C33 S33 1.758(10) . ?
C34 S31 1.747(10) . ?
C34 S34 1.765(10) . ?
C35 C36 1.355(13) . ?
C35 S33 1.737(11) . ?
C35 S34 1.746(11) . ?
C36 S36 1.736(10) . ?
C36 S35 1.762(11) . ?
C37 C38 1.354(15) . ?
C37 S35 1.744(11) . ?
C37 S38 1.746(11) . ?
C38 S36 1.744(11) . ?
C38 S37 1.750(11) . ?
C39 C40 1.543(15) . ?
C39 S37 1.753(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 S38 1.837(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O44 1.243(13) . ?
C41 O41 1.270(12) . ?
C41 C42 1.557(13) . ?
C42 O43 1.207(12) . ?
C42 O42 1.256(13) . ?
C51 O54 1.235(14) . ?
C51 O51 1.271(13) . ?
C51 C52 1.587(14) . ?
C52 O53 1.229(13) . ?
C52 O52 1.273(13) . ?
C61 O64 1.244(13) . ?
C61 O61 1.260(13) . ?
C61 C62 1.532(13) . ?
C62 O63 1.213(12) . ?
C62 O62 1.290(12) . ?
O61 Fe1 2.029(7) 1_655 ?
O62 Fe1 1.984(7) 1_655 ?
O100 H101 0.8502 . ?
O100 H102 0.8503 . ?

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
O100 Li1 O63 128.9(12) . . ?
O100 Li1 O44 129.5(12) . . ?
O63 Li1 O44 101.4(6) . . ?
O100 Li1 O64 93.8(9) . . ?
O63 Li1 O64 81.9(8) . . ?
O44 Li1 O64 89.2(8) . . ?
O100 Li1 O43 99.8(9) . . ?
O63 Li1 O43 90.5(8) . . ?
O44 Li1 O43 81.2(8) . . ?
O64 Li1 O43 166.4(7) . . ?
O52 Fe1 O62 94.7(3) . 1_455 ?
O52 Fe1 O51 80.8(3) . . ?
O62 Fe1 O51 97.0(3) 1_455 . ?
O52 Fe1 O41 98.0(3) . . ?
O62 Fe1 O41 163.7(3) 1_455 . ?
O51 Fe1 O41 95.1(3) . . ?
O52 Fe1 O61 172.2(3) . 1_455 ?
O62 Fe1 O61 81.0(3) 1_455 1_455 ?
O51 Fe1 O61 93.3(3) . 1_455 ?
O41 Fe1 O61 87.5(3) . 1_455 ?
O52 Fe1 O42 92.3(3) . . ?
O62 Fe1 O42 89.3(3) 1_455 . ?
O51 Fe1 O42 171.0(3) . . ?
O41 Fe1 O42 80.0(3) . . ?
O61 Fe1 O42 94.1(3) 1_455 . ?
C2 C1 S1 113.8(8) . . ?
C2 C1 H1A 108.8 . . ?
S1 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
S1 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 S2 114.6(8) . . ?
C1 C2 H2A 108.6 . . ?
S2 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
S2 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 S2 128.3(8) . . ?
C4 C3 S3 115.4(7) . . ?
S2 C3 S3 116.2(6) . . ?
C3 C4 S1 128.9(8) . . ?
C3 C4 S4 118.1(8) . . ?
S1 C4 S4 113.0(6) . . ?
C6 C5 S3 121.2(8) . . ?
C6 C5 S4 123.6(8) . . ?
S3 C5 S4 115.1(5) . . ?
C5 C6 S6 123.2(8) . . ?
C5 C6 S5 121.1(8) . . ?
S6 C6 S5 115.6(5) . . ?
C8 C7 S8 127.6(8) . . ?
C8 C7 S5 115.9(7) . . ?
S8 C7 S5 116.4(6) . . ?
C7 C8 S6 118.0(8) . . ?
C7 C8 S7 128.4(8) . . ?
S6 C8 S7 113.5(6) . . ?
C10 C9 S7 113.6(8) . . ?
C10 C9 H9A 108.8 . . ?
S7 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
S7 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 S8 113.5(8) . . ?
C9 C10 H10A 108.9 . . ?
S8 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
S8 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C4 S1 C1 101.2(5) . . ?
C3 S2 C2 100.6(5) . . ?
C5 S3 C3 96.1(5) . . ?
C5 S4 C4 94.9(5) . . ?
C6 S5 C7 94.7(5) . . ?
C6 S6 C8 95.8(5) . . ?
C8 S7 C9 103.8(5) . . ?
C7 S8 C10 98.8(5) . . ?
C12 C11 S11 112.6(8) . . ?
C12 C11 H11A 109.1 . . ?
S11 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
S11 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 S12 112.8(8) . . ?
C11 C12 H12A 109.0 . . ?
S12 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
S12 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 S12 128.8(8) . . ?
C14 C13 S13 116.5(8) . . ?
S12 C13 S13 114.7(6) . . ?
C13 C14 S14 117.4(8) . . ?
C13 C14 S11 128.0(8) . . ?
S14 C14 S11 114.6(6) . . ?
C16 C15 S13 123.5(9) . . ?
C16 C15 S14 121.2(9) . . ?
S13 C15 S14 115.2(6) . . ?
C15 C16 S16 122.4(9) . . ?
C15 C16 S15 123.2(9) . . ?
S16 C16 S15 114.4(5) . . ?
C18 C17 S18 131.7(8) . . ?
C18 C17 S15 116.0(8) . . ?
S18 C17 S15 112.1(7) . . ?
C17 C18 S17 125.6(8) . . ?
C17 C18 S16 117.6(8) . . ?
S17 C18 S16 116.8(7) . . ?
C20 C19 S17 116.9(11) . . ?
C20 C19 H19A 108.1 . . ?
S17 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
S17 C19 H19B 108.1 . . ?
H19A C19 H19B 107.3 . . ?
C19 C20 S18 106.9(11) . . ?
C19 C20 H20A 110.3 . . ?
S18 C20 H20A 110.3 . . ?
C19 C20 H20B 110.3 . . ?
S18 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
C14 S11 C11 101.0(5) . . ?
C13 S12 C12 101.4(5) . . ?
C15 S13 C13 96.1(5) . . ?
C14 S14 C15 94.3(5) . . ?
C16 S15 C17 95.6(5) . . ?
C16 S16 C18 96.3(5) . . ?
C18 S17 C119 106.2(12) . . ?
C18 S17 C19 97.1(6) . . ?
C17 S18 C20 103.4(6) . . ?
C17 S18 C120 96.2(12) . . ?
C120 C119 S17 105(2) . . ?
C120 C119 H19C 110.7 . . ?
S17 C119 H19C 110.7 . . ?
C120 C119 H19D 110.7 . . ?
S17 C119 H19D 110.7 . . ?
H19C C119 H19D 108.8 . . ?
C119 C120 S18 122(2) . . ?
C119 C120 H20C 106.9 . . ?
S18 C120 H20C 106.9 . . ?
C119 C120 H20D 106.9 . . ?
S18 C120 H20D 106.9 . . ?
H20C C120 H20D 106.7 . . ?
C22 C21 S21 112.6(8) . . ?
C22 C21 H21A 109.1 . . ?
S21 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
S21 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 S22 113.4(7) . . ?
C21 C22 H22A 108.9 . . ?
S22 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
S22 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 S22 130.8(8) . . ?
C24 C23 S23 114.6(8) . . ?
S22 C23 S23 114.3(6) . . ?
C23 C24 S24 119.6(8) . . ?
C23 C24 S21 126.6(8) . . ?
S24 C24 S21 113.8(6) . . ?
C26 C25 S24 122.4(9) . . ?
C26 C25 S23 122.6(9) . . ?
S24 C25 S23 114.9(6) . . ?
C25 C26 S25 123.2(9) . . ?
C25 C26 S26 121.8(8) . . ?
S25 C26 S26 114.8(6) . . ?
C28 C27 S25 118.6(8) . . ?
C28 C27 S28 124.9(8) . . ?
S25 C27 S28 116.5(6) . . ?
C27 C28 S27 131.6(8) . . ?
C27 C28 S26 115.5(8) . . ?
S27 C28 S26 112.9(6) . . ?
C30 C29 S27 114.7(8) . . ?
C30 C29 H29A 108.6 . . ?
S27 C29 H29A 108.6 . . ?
C30 C29 H29B 108.6 . . ?
S27 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 S28 114.0(9) . . ?
C29 C30 H30A 108.7 . . ?
S28 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
S28 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C24 S21 C21 100.5(5) . . ?
C23 S22 C22 100.6(5) . . ?
C25 S23 C23 94.9(5) . . ?
C24 S24 C25 94.5(5) . . ?
C27 S25 C26 95.2(5) . . ?
C26 S26 C28 95.3(5) . . ?
C28 S27 C29 101.8(6) . . ?
C28 S27 C129 104.6(15) . . ?
C27 S28 C30 99.0(5) . . ?
C27 S28 C130 98.9(13) . . ?
C130 C129 S27 104(2) . . ?
C130 C129 H29C 111.0 . . ?
S27 C129 H29C 111.0 . . ?
C130 C129 H29D 111.0 . . ?
S27 C129 H29D 111.0 . . ?
H29C C129 H29D 109.0 . . ?
C129 C130 S28 125(3) . . ?
C129 C130 H30C 106.0 . . ?
S28 C130 H30C 106.0 . . ?
C129 C130 H30D 106.0 . . ?
S28 C130 H30D 106.0 . . ?
H30C C130 H30D 106.3 . . ?
C32 C31 S31 116.1(9) . . ?
C32 C31 H31A 108.3 . . ?
S31 C31 H31A 108.3 . . ?
C32 C31 H31B 108.3 . . ?
S31 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
C31 C32 S32 115.4(9) . . ?
C31 C32 H32A 108.4 . . ?
S32 C32 H32A 108.4 . . ?
C31 C32 H32B 108.4 . . ?
S32 C32 H32B 108.4 . . ?
H32A C32 H32B 107.5 . . ?
C34 C33 S32 128.3(8) . . ?
C34 C33 S33 115.9(8) . . ?
S32 C33 S33 115.6(6) . . ?
C33 C34 S31 128.1(8) . . ?
C33 C34 S34 117.4(7) . . ?
S31 C34 S34 114.5(6) . . ?
C36 C35 S33 122.4(8) . . ?
C36 C35 S34 122.2(8) . . ?
S33 C35 S34 115.4(5) . . ?
C35 C36 S36 123.0(8) . . ?
C35 C36 S35 121.9(8) . . ?
S36 C36 S35 114.9(6) . . ?
C38 C37 S35 117.5(8) . . ?
C38 C37 S38 129.0(8) . . ?
S35 C37 S38 113.4(6) . . ?
C37 C38 S36 116.9(8) . . ?
C37 C38 S37 126.6(8) . . ?
S36 C38 S37 116.2(6) . . ?
C40 C39 S37 115.0(7) . . ?
C40 C39 H39A 108.5 . . ?
S37 C39 H39A 108.5 . . ?
C40 C39 H39B 108.5 . . ?
S37 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
C39 C40 S38 113.5(7) . . ?
C39 C40 H40A 108.9 . . ?
S38 C40 H40A 108.9 . . ?
C39 C40 H40B 108.9 . . ?
S38 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C34 S31 C31 102.9(5) . . ?
C33 S32 C32 99.9(6) . . ?
C35 S33 C33 95.6(5) . . ?
C35 S34 C34 94.4(5) . . ?
C37 S35 C36 94.5(5) . . ?
C36 S36 C38 95.2(5) . . ?
C38 S37 C39 99.8(5) . . ?
C37 S38 C40 104.0(5) . . ?
O44 C41 O41 125.6(10) . . ?
O44 C41 C42 119.2(9) . . ?
O41 C41 C42 115.2(9) . . ?
O43 C42 O42 128.0(10) . . ?
O43 C42 C41 118.3(10) . . ?
O42 C42 C41 113.6(9) . . ?
C41 O41 Fe1 114.7(6) . . ?
C42 O42 Fe1 115.0(6) . . ?
C42 O43 Li1 109.0(8) . . ?
C41 O44 Li1 109.7(9) . . ?
O54 C51 O51 125.4(11) . . ?
O54 C51 C52 120.7(11) . . ?
O51 C51 C52 113.9(10) . . ?
O53 C52 O52 126.2(11) . . ?
O53 C52 C51 122.2(11) . . ?
O52 C52 C51 111.6(10) . . ?
C51 O51 Fe1 115.6(7) . . ?
C52 O52 Fe1 117.8(7) . . ?
O64 C61 O61 125.5(10) . . ?
O64 C61 C62 117.6(9) . . ?
O61 C61 C62 116.8(9) . . ?
O63 C62 O62 125.9(10) . . ?
O63 C62 C61 121.2(9) . . ?
O62 C62 C61 113.0(8) . . ?
C61 O61 Fe1 112.7(7) . 1_655 ?
C62 O62 Fe1 114.8(6) . 1_655 ?
C62 O63 Li1 109.9(9) . . ?
C61 O64 Li1 108.4(8) . . ?
Li1 O100 H101 126.1 . . ?
Li1 O100 H102 127.8 . . ?
H101 O100 H102 105.7 . . ?

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 C1 C2 S2 70.3(11) . . . . ?
S2 C3 C4 S1 2.8(17) . . . . ?
S3 C3 C4 S1 -179.1(7) . . . . ?
S2 C3 C4 S4 -178.8(6) . . . . ?
S3 C3 C4 S4 -0.7(12) . . . . ?
S3 C5 C6 S6 4.0(14) . . . . ?
S4 C5 C6 S6 -179.1(6) . . . . ?
S3 C5 C6 S5 -179.2(6) . . . . ?
S4 C5 C6 S5 -2.4(14) . . . . ?
S8 C7 C8 S6 178.3(7) . . . . ?
S5 C7 C8 S6 0.7(12) . . . . ?
S8 C7 C8 S7 -3.8(16) . . . . ?
S5 C7 C8 S7 178.6(7) . . . . ?
S7 C9 C10 S8 69.4(10) . . . . ?
C3 C4 S1 C1 7.2(12) . . . . ?
S4 C4 S1 C1 -171.3(6) . . . . ?
C2 C1 S1 C4 -42.6(10) . . . . ?
C4 C3 S2 C2 15.4(11) . . . . ?
S3 C3 S2 C2 -162.8(6) . . . . ?
C1 C2 S2 C3 -51.7(9) . . . . ?
C6 C5 S3 C3 -177.6(10) . . . . ?
S4 C5 S3 C3 5.3(7) . . . . ?
C4 C3 S3 C5 -2.8(9) . . . . ?
S2 C3 S3 C5 175.6(6) . . . . ?
C6 C5 S4 C4 177.4(10) . . . . ?
S3 C5 S4 C4 -5.5(7) . . . . ?
C3 C4 S4 C5 3.7(10) . . . . ?
S1 C4 S4 C5 -177.6(6) . . . . ?
C5 C6 S5 C7 -178.1(9) . . . . ?
S6 C6 S5 C7 -1.1(7) . . . . ?
C8 C7 S5 C6 0.2(9) . . . . ?
S8 C7 S5 C6 -177.6(7) . . . . ?
C5 C6 S6 C8 178.3(10) . . . . ?
S5 C6 S6 C8 1.4(7) . . . . ?
C7 C8 S6 C6 -1.2(10) . . . . ?
S7 C8 S6 C6 -179.4(6) . . . . ?
C7 C8 S7 C9 5.8(12) . . . . ?
S6 C8 S7 C9 -176.2(6) . . . . ?
C10 C9 S7 C8 -38.6(10) . . . . ?
C8 C7 S8 C10 24.8(11) . . . . ?
S5 C7 S8 C10 -157.6(7) . . . . ?
C9 C10 S8 C7 -57.6(9) . . . . ?
S11 C11 C12 S12 72.3(10) . . . . ?
S12 C13 C14 S14 -178.9(7) . . . . ?
S13 C13 C14 S14 3.3(13) . . . . ?
S12 C13 C14 S11 -0.5(17) . . . . ?
S13 C13 C14 S11 -178.4(7) . . . . ?
S13 C15 C16 S16 -2.4(15) . . . . ?
S14 C15 C16 S16 -178.7(6) . . . . ?
S13 C15 C16 S15 -179.6(6) . . . . ?
S14 C15 C16 S15 4.1(15) . . . . ?
S18 C17 C18 S17 4(2) . . . . ?
S15 C17 C18 S17 178.0(7) . . . . ?
S18 C17 C18 S16 -178.6(8) . . . . ?
S15 C17 C18 S16 -4.2(14) . . . . ?
S17 C19 C20 S18 75.1(13) . . . . ?
C13 C14 S11 C11 12.2(12) . . . . ?
S14 C14 S11 C11 -169.4(7) . . . . ?
C12 C11 S11 C14 -47.5(10) . . . . ?
C14 C13 S12 C12 15.9(12) . . . . ?
S13 C13 S12 C12 -166.3(7) . . . . ?
C11 C12 S12 C13 -51.5(10) . . . . ?
C16 C15 S13 C13 177.5(11) . . . . ?
S14 C15 S13 C13 -6.0(8) . . . . ?
C14 C13 S13 C15 1.7(10) . . . . ?
S12 C13 S13 C15 -176.4(7) . . . . ?
C13 C14 S14 C15 -6.3(10) . . . . ?
S11 C14 S14 C15 175.1(7) . . . . ?
C16 C15 S14 C14 -176.2(10) . . . . ?
S13 C15 S14 C14 7.3(7) . . . . ?
C15 C16 S15 C17 175.3(11) . . . . ?
S16 C16 S15 C17 -2.1(8) . . . . ?
C18 C17 S15 C16 3.7(11) . . . . ?
S18 C17 S15 C16 179.2(7) . . . . ?
C15 C16 S16 C18 -177.1(11) . . . . ?
S15 C16 S16 C18 0.4(8) . . . . ?
C17 C18 S16 C16 2.3(11) . . . . ?
S17 C18 S16 C16 -179.7(7) . . . . ?
C17 C18 S17 C119 -21.7(16) . . . . ?
S16 C18 S17 C119 160.5(12) . . . . ?
C17 C18 S17 C19 17.7(13) . . . . ?
S16 C18 S17 C19 -160.2(8) . . . . ?
C20 C19 S17 C18 -60.6(12) . . . . ?
C20 C19 S17 C119 46.3(19) . . . . ?
C18 C17 S18 C20 5.1(15) . . . . ?
S15 C17 S18 C20 -169.5(8) . . . . ?
C18 C17 S18 C120 -10.1(17) . . . . ?
S15 C17 S18 C120 175.3(12) . . . . ?
C19 C20 S18 C17 -40.5(12) . . . . ?
C19 C20 S18 C120 25(4) . . . . ?
C18 S17 C119 C120 50(2) . . . . ?
C19 S17 C119 C120 -31.9(13) . . . . ?
S17 C119 C120 S18 -71(3) . . . . ?
C17 S18 C120 C119 48(3) . . . . ?
C20 S18 C120 C119 -69(4) . . . . ?
S21 C21 C22 S22 72.7(10) . . . . ?
S22 C23 C24 S24 178.3(7) . . . . ?
S23 C23 C24 S24 3.9(13) . . . . ?
S22 C23 C24 S21 0.1(17) . . . . ?
S23 C23 C24 S21 -174.3(6) . . . . ?
S24 C25 C26 S25 -0.3(16) . . . . ?
S23 C25 C26 S25 -176.7(6) . . . . ?
S24 C25 C26 S26 176.0(6) . . . . ?
S23 C25 C26 S26 -0.5(15) . . . . ?
S25 C27 C28 S27 -176.7(7) . . . . ?
S28 C27 C28 S27 -0.1(18) . . . . ?
S25 C27 C28 S26 0.1(13) . . . . ?
S28 C27 C28 S26 176.7(7) . . . . ?
S27 C29 C30 S28 -68.3(12) . . . . ?
C23 C24 S21 C21 18.1(11) . . . . ?
S24 C24 S21 C21 -160.3(6) . . . . ?
C22 C21 S21 C24 -53.2(9) . . . . ?
C24 C23 S22 C22 9.6(13) . . . . ?
S23 C23 S22 C22 -176.0(6) . . . . ?
C21 C22 S22 C23 -45.0(10) . . . . ?
C26 C25 S23 C23 -171.5(11) . . . . ?
S24 C25 S23 C23 11.8(7) . . . . ?
C24 C23 S23 C25 -9.3(10) . . . . ?
S22 C23 S23 C25 175.4(7) . . . . ?
C23 C24 S24 C25 3.7(10) . . . . ?
S21 C24 S24 C25 -177.8(6) . . . . ?
C26 C25 S24 C24 173.2(10) . . . . ?
S23 C25 S24 C24 -10.1(7) . . . . ?
C28 C27 S25 C26 -4.8(10) . . . . ?
S28 C27 S25 C26 178.3(7) . . . . ?
C25 C26 S25 C27 -175.7(11) . . . . ?
S26 C26 S25 C27 7.8(7) . . . . ?
C25 C26 S26 C28 175.7(10) . . . . ?
S25 C26 S26 C28 -7.8(7) . . . . ?
C27 C28 S26 C26 4.7(10) . . . . ?
S27 C28 S26 C26 -178.0(7) . . . . ?
C27 C28 S27 C29 1.2(14) . . . . ?
S26 C28 S27 C29 -175.7(7) . . . . ?
C27 C28 S27 C129 18(2) . . . . ?
S26 C28 S27 C129 -158.7(18) . . . . ?
C30 C29 S27 C28 32.4(12) . . . . ?
C30 C29 S27 C129 -69(6) . . . . ?
C28 C27 S28 C30 -26.5(11) . . . . ?
S25 C27 S28 C30 150.2(7) . . . . ?
C28 C27 S28 C130 7.8(16) . . . . ?
S25 C27 S28 C130 -175.5(13) . . . . ?
C29 C30 S28 C27 60.2(9) . . . . ?
C29 C30 S28 C130 -32(2) . . . . ?
C28 S27 C129 C130 -45(3) . . . . ?
C29 S27 C129 C130 38(3) . . . . ?
S27 C129 C130 S28 70(4) . . . . ?
C27 S28 C130 C129 -49(3) . . . . ?
C30 S28 C130 C129 44(2) . . . . ?
S31 C31 C32 S32 65.7(13) . . . . ?
S32 C33 C34 S31 5.0(17) . . . . ?
S33 C33 C34 S31 -179.5(7) . . . . ?
S32 C33 C34 S34 -174.4(7) . . . . ?
S33 C33 C34 S34 1.1(12) . . . . ?
S33 C35 C36 S36 1.1(15) . . . . ?
S34 C35 C36 S36 -175.4(6) . . . . ?
S33 C35 C36 S35 174.8(6) . . . . ?
S34 C35 C36 S35 -1.7(15) . . . . ?
S35 C37 C38 S36 0.9(13) . . . . ?
S38 C37 C38 S36 -175.5(7) . . . . ?
S35 C37 C38 S37 174.6(7) . . . . ?
S38 C37 C38 S37 -1.8(17) . . . . ?
S37 C39 C40 S38 -65.4(10) . . . . ?
C33 C34 S31 C31 -1.1(12) . . . . ?
S34 C34 S31 C31 178.3(7) . . . . ?
C32 C31 S31 C34 -34.0(12) . . . . ?
C34 C33 S32 C32 18.5(12) . . . . ?
S33 C33 S32 C32 -157.0(7) . . . . ?
C31 C32 S32 C33 -53.3(11) . . . . ?
C36 C35 S33 C33 172.0(10) . . . . ?
S34 C35 S33 C33 -11.3(7) . . . . ?
C34 C33 S33 C35 6.1(10) . . . . ?
S32 C33 S33 C35 -177.9(7) . . . . ?
C36 C35 S34 C34 -171.6(10) . . . . ?
S33 C35 S34 C34 11.6(7) . . . . ?
C33 C34 S34 C35 -7.6(10) . . . . ?
S31 C34 S34 C35 172.9(7) . . . . ?
C38 C37 S35 C36 5.4(10) . . . . ?
S38 C37 S35 C36 -177.7(6) . . . . ?
C35 C36 S35 C37 176.1(10) . . . . ?
S36 C36 S35 C37 -9.8(7) . . . . ?
C35 C36 S36 C38 -175.8(10) . . . . ?
S35 C36 S36 C38 10.2(7) . . . . ?
C37 C38 S36 C36 -6.7(10) . . . . ?
S37 C38 S36 C36 178.9(7) . . . . ?
C37 C38 S37 C39 -26.1(12) . . . . ?
S36 C38 S37 C39 147.6(7) . . . . ?
C40 C39 S37 C38 59.7(9) . . . . ?
C38 C37 S38 C40 3.2(12) . . . . ?
S35 C37 S38 C40 -173.3(6) . . . . ?
C39 C40 S38 C37 29.2(9) . . . . ?
O44 C41 C42 O43 5.1(15) . . . . ?
O41 C41 C42 O43 -174.0(11) . . . . ?
O44 C41 C42 O42 -176.3(11) . . . . ?
O41 C41 C42 O42 4.6(13) . . . . ?
O44 C41 O41 Fe1 169.0(9) . . . . ?
C42 C41 O41 Fe1 -11.9(11) . . . . ?
O43 C42 O42 Fe1 -176.6(10) . . . . ?
C41 C42 O42 Fe1 4.9(11) . . . . ?
O42 C42 O43 Li1 -170.9(11) . . . . ?
C41 C42 O43 Li1 7.5(12) . . . . ?
O41 C41 O44 Li1 164.0(11) . . . . ?
C42 C41 O44 Li1 -15.0(13) . . . . ?
O54 C51 C52 O53 -4.1(15) . . . . ?
O51 C51 C52 O53 176.3(12) . . . . ?
O54 C51 C52 O52 174.9(12) . . . . ?
O51 C51 C52 O52 -4.7(12) . . . . ?
O54 C51 O51 Fe1 -177.5(10) . . . . ?
C52 C51 O51 Fe1 2.1(11) . . . . ?
O53 C52 O52 Fe1 -176.0(10) . . . . ?
C51 C52 O52 Fe1 5.0(11) . . . . ?
O64 C61 C62 O63 2.3(15) . . . . ?
O61 C61 C62 O63 -176.9(11) . . . . ?
O64 C61 C62 O62 -175.9(10) . . . . ?
O61 C61 C62 O62 4.9(13) . . . . ?
O64 C61 O61 Fe1 -174.1(9) . . . 1_655 ?
C62 C61 O61 Fe1 5.0(11) . . . 1_655 ?
O63 C62 O62 Fe1 169.3(9) . . . 1_655 ?
C61 C62 O62 Fe1 -12.6(10) . . . 1_655 ?
O62 C62 O63 Li1 169.3(10) . . . . ?
C61 C62 O63 Li1 -8.7(13) . . . . ?
O61 C61 O64 Li1 -175.6(10) . . . . ?
C62 C61 O64 Li1 5.3(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O100 H101 O54 0.85 2.13 2.740(12) 128.6 4_676
O100 H102 O53 0.85 2.38 2.831(13) 114.0 4_676

_refine_diff_density_max         1.638
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.159

_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_V121206c
_database_code_depnum_ccdc_archive 'CCDC 1042694'
_audit_update_record             
;
2015-01-08 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C38 H30 Cr Li O13 S24'
_chemical_formula_moiety         'Cr Li 3(C2 O4), 3(C10 H8 S8), (C2 H6 O) '
_chemical_formula_weight         1523.02
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   18.1981
_cell_length_b                   14.9510
_cell_length_c                   10.1086
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.1270
_cell_angle_gamma                90.0000
_cell_volume                     2746.2492
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2974
_cell_measurement_theta_min      1.76
_cell_measurement_theta_max      30.04
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          ?
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1546.00
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            9995
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.235
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max ?
_diffrn_reflns_Laue_measured_fraction_full ?
_diffrn_reflns_point_group_measured_fraction_max ?
_diffrn_reflns_point_group_measured_fraction_full ?
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4747
_reflns_number_gt                2799
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          ?
_refine_ls_R_factor_gt           0.0973
_refine_ls_wR_factor_ref         0.2029
_refine_ls_wR_factor_gt          ?
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4747
_refine_ls_number_parameters     347
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0000P)²+43.1078P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.65
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cr Cr 0.3209 0.6236
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Li Li -0.0003 0.0001
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.49686(16) -0.1789(2) -0.0057(3) 0.036(6) Uani 0.5 4 d . . .
S1 S 0.21898(15) 0.1269(3) 0.7522(3) 0.0538(8) Uani 1 4 d . . .
S2 S 0.28199(14) 0.1797(2) 0.4382(3) 0.0444(7) Uani 1 4 d . . .
S3 S 0.07349(15) 0.1277(3) 0.6134(3) 0.0538(8) Uani 1 4 d . . .
S4 S 0.12451(14) 0.1693(3) 0.3531(3) 0.0522(8) Uani 1 4 d . . .
S5 S -0.09394(15) 0.1273(3) 0.4950(3) 0.0527(8) Uani 1 4 d . . .
S6 S -0.04448(15) 0.1671(3) 0.2323(3) 0.0532(8) Uani 1 4 d . . .
S7 S -0.25254(15) 0.1237(3) 0.4143(3) 0.0601(9) Uani 1 4 d . . .
S8 S -0.19071(15) 0.1742(2) 0.0990(3) 0.0518(8) Uani 1 4 d . . .
S9 S 0.21786(17) -0.1093(2) 0.2439(3) 0.0552(8) Uani 1 4 d . . .
S10 S 0.25488(18) 0.0934(2) 0.0854(3) 0.0599(9) Uani 1 4 d . . .
S11 S 0.06740(16) -0.0828(2) 0.1367(3) 0.0580(9) Uani 1 4 d . . .
S12 S 0.09767(16) 0.0857(2) -0.0023(3) 0.0564(9) Uani 1 4 d . . .
O1 O 0.5540(4) -0.2693(5) 0.1150(8) 0.0473(19) Uani 1 4 d . . .
O2 O 0.4293(4) -0.1841(5) 0.1606(7) 0.053(2) Uani 1 4 d . . .
O3 O 0.5612(4) -0.3173(5) 0.3268(8) 0.052(2) Uani 1 4 d . . .
O4 O 0.4385(4) -0.2307(5) 0.3728(8) 0.050(2) Uani 1 4 d . . .
O5 O 0.5596(4) -0.0764(5) 0.0788(7) 0.0413(18) Uani 1 4 d . . .
O6 O 0.5612(3) 0.0732(5) 0.0822(6) 0.0366(17) Uani 1 4 d . . .
O7 O 0.5819(10) 0.0816(12) 0.4632(18) 0.074(5) Uiso 0.5 4 d . . .
C1 C 0.3107(6) 0.1558(13) 0.7047(12) 0.091(6) Uani 1 4 d . . .
C2 C 0.3315(6) 0.1306(11) 0.5787(12) 0.072(4) Uani 1 4 d . . .
C3 C 0.1689(5) 0.1413(8) 0.6028(10) 0.039(2) Uani 1 4 d . . .
C4 C 0.1916(5) 0.1603(8) 0.4805(10) 0.040(3) Uani 1 4 d . . .
C5 C 0.0507(5) 0.1479(8) 0.4484(10) 0.045(3) Uani 1 4 d . . .
C6 C -0.0215(5) 0.1475(8) 0.3961(10) 0.048(3) Uani 1 4 d . . .
C7 C -0.1624(5) 0.1384(8) 0.3686(10) 0.041(3) Uani 1 4 d . . .
C8 C -0.1393(5) 0.1582(8) 0.2459(10) 0.044(3) Uani 1 4 d . . .
C9 C -0.2987(7) 0.1173(16) 0.2574(14) 0.119(8) Uani 1 4 d . . .
C10 C -0.2815(6) 0.1669(13) 0.1498(14) 0.090(6) Uani 1 4 d . . .
C11 C 0.2967(6) -0.0357(8) 0.2731(12) 0.051(3) Uani 1 4 d . . .
C12 C 0.3191(6) 0.0100(8) 0.1552(12) 0.047(3) Uani 1 4 d . . .
C13 C 0.1568(6) -0.0406(7) 0.1511(10) 0.041(3) Uani 1 4 d . . .
C14 C 0.1714(6) 0.0359(8) 0.0875(10) 0.042(3) Uani 1 4 d . . .
C15 C 0.0333(6) 0.0001(8) 0.0281(10) 0.043(3) Uani 1 4 d . . .
C16 C 0.5318(6) -0.2752(7) 0.2294(10) 0.038(2) Uani 1 4 d . . .
C17 C 0.4596(6) -0.2255(7) 0.2591(11) 0.040(3) Uani 1 4 d . . .
C18 C 0.5345(5) -0.0004(7) 0.0474(9) 0.032(2) Uani 1 4 d . . .
C19 C 0.5055(15) -0.012(2) 0.586(3) 0.076(9) Uiso 0.5 4 d . . .
C20 C 0.5229(15) 0.019(2) 0.450(2) 0.084(10) Uiso 0.5 4 d . . .
Li1 Li 0.49686(16) -0.1789(2) -0.0057(3) 0.03(6) Uiso 0.5 4 d . . .
H1 H 0.31594 0.22022 0.7118 0.1094 Uiso 1 4 calc R . .
H2 H 0.34571 0.12954 0.76935 0.1094 Uiso 1 4 calc R . .
H3 H 0.32676 0.06614 0.57152 0.0861 Uiso 1 4 calc R . .
H4 H 0.38321 0.14484 0.57275 0.0861 Uiso 1 4 calc R . .
H5 H -0.29606 0.05515 0.23037 0.1425 Uiso 1 4 calc R . .
H6 H -0.35014 0.12927 0.27121 0.1425 Uiso 1 4 calc R . .
H7 H -0.29781 0.22757 0.16568 0.1081 Uiso 1 4 calc R . .
H7A H 0.61829 0.05705 0.49827 0.0891 Uiso 0.5 4 calc R . .
H8 H -0.31155 0.14454 0.07479 0.1081 Uiso 1 4 calc R . .
H9 H 0.28489 0.00868 0.33861 0.0617 Uiso 1 4 calc R . .
H10 H 0.33788 -0.07064 0.30973 0.0617 Uiso 1 4 calc R . .
H11 H 0.32717 -0.03451 0.08773 0.0564 Uiso 1 4 calc R . .
H12 H 0.36593 0.0392 0.17631 0.0564 Uiso 1 4 calc R . .
H19A H 0.49256 0.03795 0.63885 0.0909 Uiso 0.5 4 calc R . .
H19B H 0.54787 -0.04169 0.62707 0.0909 Uiso 0.5 4 calc R . .
H19C H 0.46505 -0.05369 0.57925 0.0909 Uiso 0.5 4 calc R . .
H20A H 0.53696 -0.03133 0.39608 0.1002 Uiso 0.5 4 calc R . .
H20B H 0.47998 0.04718 0.40646 0.1002 Uiso 0.5 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cr1 O1 2.063(8) yes . .
Cr1 O2 2.138(8) yes . .
Cr1 O3 2.111(8) yes . 4_544
Cr1 O4 2.079(8) yes . 4_544
Cr1 O5 2.068(8) yes . .
Cr1 O6 2.030(7) yes . 3_655
S1 C1 1.815(12) yes . .
S1 C3 1.734(10) yes . .
S2 C2 1.796(13) yes . .
S2 C4 1.745(10) yes . .
S3 C3 1.757(10) yes . .
S3 C5 1.723(10) yes . .
S4 C4 1.731(10) yes . .
S4 C5 1.725(11) yes . .
S5 C6 1.725(11) yes . .
S5 C7 1.744(10) yes . .
S6 C6 1.711(11) yes . .
S6 C8 1.744(10) yes . .
S7 C7 1.742(10) yes . .
S7 C9 1.756(14) yes . .
S8 C8 1.728(10) yes . .
S8 C10 1.760(12) yes . .
S9 C11 1.820(12) yes . .
S9 C13 1.748(11) yes . .
S10 C12 1.825(11) yes . .
S10 C14 1.746(11) yes . .
S11 C13 1.743(11) yes . .
S11 C15 1.747(11) yes . .
S12 C14 1.746(11) yes . .
S12 C15 1.773(11) yes . .
O1 C16 1.250(13) yes . .
O1 Li1 2.063(8) yes . .
O2 C17 1.273(13) yes . .
O2 Li1 2.138(8) yes . .
O3 C16 1.263(13) yes . .
O3 Li1 2.111(8) yes . 4_545
O4 C17 1.234(14) yes . .
O4 Li1 2.079(8) yes . 4_545
O5 C18 1.258(12) yes . .
O5 Li1 2.068(8) yes . .
O6 C18 1.246(12) yes . .
O6 Li1 2.030(7) yes . 3_655
O7 C20 1.43(3) yes . .
C1 C2 1.400(18) yes . .
C3 C4 1.356(14) yes . .
C5 C6 1.389(14) yes . .
C7 C8 1.363(15) yes . .
C9 C10 1.37(2) yes . .
C11 C12 1.451(17) yes . .
C13 C14 1.345(15) yes . .
C15 C15 1.311(14) yes . 3_555
C16 C17 1.552(15) yes . .
C18 C18 1.539(13) yes . 3_655
C19 C20 1.51(4) yes . .
O7 H7A 0.820 no . .
C1 H1 0.970 no . .
C1 H2 0.970 no . .
C2 H3 0.970 no . .
C2 H4 0.970 no . .
C9 H5 0.970 no . .
C9 H6 0.970 no . .
C10 H7 0.970 no . .
C10 H8 0.970 no . .
C11 H9 0.970 no . .
C11 H10 0.970 no . .
C12 H11 0.970 no . .
C12 H12 0.970 no . .
C19 H19A 0.960 no . .
C19 H19B 0.960 no . .
C19 H19C 0.960 no . .
C20 H20A 0.970 no . .
C20 H20B 0.970 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Cr1 O2 78.7(3) yes . . .
O1 Cr1 O3 100.0(3) yes . . 4_544
O1 Cr1 O4 98.5(3) yes . . 4_544
O1 Cr1 O5 89.6(3) yes . . .
O1 Cr1 O6 165.9(3) yes . . 3_655
O2 Cr1 O3 176.1(3) yes . . 4_544
O2 Cr1 O4 98.2(3) yes . . 4_544
O2 Cr1 O5 91.7(3) yes . . .
O2 Cr1 O6 91.0(3) yes . . 3_655
O3 Cr1 O4 78.3(3) yes 4_544 . 4_544
O3 Cr1 O5 91.9(3) yes 4_544 . .
O3 Cr1 O6 90.9(3) yes 4_544 . 3_655
O4 Cr1 O5 168.2(3) yes 4_544 . .
O4 Cr1 O6 92.4(3) yes 4_544 . 3_655
O5 Cr1 O6 81.0(3) yes . . 3_655
C1 S1 C3 100.8(5) yes . . .
C2 S2 C4 100.2(5) yes . . .
C3 S3 C5 96.2(5) yes . . .
C4 S4 C5 96.3(5) yes . . .
C6 S5 C7 95.5(5) yes . . .
C6 S6 C8 95.8(5) yes . . .
C7 S7 C9 100.3(6) yes . . .
C8 S8 C10 102.3(6) yes . . .
C11 S9 C13 101.8(5) yes . . .
C12 S10 C14 101.5(5) yes . . .
C13 S11 C15 95.4(5) yes . . .
C14 S12 C15 95.6(5) yes . . .
Cr1 O1 C16 114.6(7) yes . . .
Cr1 O1 Li1 0.00(17) yes . . .
C16 O1 Li1 114.6(7) yes . . .
Cr1 O2 C17 112.9(7) yes . . .
Cr1 O2 Li1 0.00(16) yes . . .
C17 O2 Li1 112.9(7) yes . . .
Cr1 O3 C16 114.1(7) yes 4_545 . .
Cr1 O3 Li1 0.00(17) yes 4_545 . 4_545
C16 O3 Li1 114.1(7) yes . . 4_545
Cr1 O4 C17 114.6(7) yes 4_545 . .
Cr1 O4 Li1 0.00(17) yes 4_545 . 4_545
C17 O4 Li1 114.6(7) yes . . 4_545
Cr1 O5 C18 112.4(6) yes . . .
Cr1 O5 Li1 0.00(17) yes . . .
C18 O5 Li1 112.4(6) yes . . .
Cr1 O6 C18 113.2(6) yes 3_655 . .
Cr1 O6 Li1 0.00(17) yes 3_655 . 3_655
C18 O6 Li1 113.2(6) yes . . 3_655
S1 C1 C2 118.3(10) yes . . .
S2 C2 C1 117.4(11) yes . . .
S1 C3 S3 114.0(6) yes . . .
S1 C3 C4 130.4(7) yes . . .
S3 C3 C4 115.6(7) yes . . .
S2 C4 S4 116.2(6) yes . . .
S2 C4 C3 126.7(7) yes . . .
S4 C4 C3 117.1(7) yes . . .
S3 C5 S4 114.8(6) yes . . .
S3 C5 C6 122.7(8) yes . . .
S4 C5 C6 122.5(8) yes . . .
S5 C6 S6 115.9(6) yes . . .
S5 C6 C5 121.1(8) yes . . .
S6 C6 C5 123.0(8) yes . . .
S5 C7 S7 116.0(6) yes . . .
S5 C7 C8 116.3(7) yes . . .
S7 C7 C8 127.6(8) yes . . .
S6 C8 S8 114.4(6) yes . . .
S6 C8 C7 116.4(8) yes . . .
S8 C8 C7 129.2(8) yes . . .
S7 C9 C10 124.7(13) yes . . .
S8 C10 C9 121.7(11) yes . . .
S9 C11 C12 114.0(8) yes . . .
S10 C12 C11 115.9(8) yes . . .
S9 C13 S11 113.3(6) yes . . .
S9 C13 C14 128.3(8) yes . . .
S11 C13 C14 118.4(8) yes . . .
S10 C14 S12 115.3(6) yes . . .
S10 C14 C13 128.2(8) yes . . .
S12 C14 C13 116.4(8) yes . . .
S11 C15 S12 113.9(6) yes . . .
S11 C15 C15 124.0(9) yes . . 3_555
S12 C15 C15 122.1(9) yes . . 3_555
O1 C16 O3 127.7(10) yes . . .
O1 C16 C17 117.7(9) yes . . .
O3 C16 C17 114.6(9) yes . . .
O2 C17 O4 128.0(10) yes . . .
O2 C17 C16 114.7(9) yes . . .
O4 C17 C16 117.4(9) yes . . .
O5 C18 O6 126.6(9) yes . . .
O5 C18 C18 115.9(8) yes . . 3_655
O6 C18 C18 117.5(8) yes . . 3_655
O7 C20 C19 108(2) yes . . .
O1 Li1 O2 78.7(3) yes . . .
O1 Li1 O3 100.0(3) yes . . 4_544
O1 Li1 O4 98.5(3) yes . . 4_544
O1 Li1 O5 89.6(3) yes . . .
O1 Li1 O6 165.9(3) yes . . 3_655
O2 Li1 O3 176.1(3) yes . . 4_544
O2 Li1 O4 98.2(3) yes . . 4_544
O2 Li1 O5 91.7(3) yes . . .
O2 Li1 O6 91.0(3) yes . . 3_655
O3 Li1 O4 78.3(3) yes 4_544 . 4_544
O3 Li1 O5 91.9(3) yes 4_544 . .
O3 Li1 O6 90.9(3) yes 4_544 . 3_655
O4 Li1 O5 168.2(3) yes 4_544 . .
O4 Li1 O6 92.4(3) yes 4_544 . 3_655
O5 Li1 O6 81.0(3) yes . . 3_655
C20 O7 H7A 109.478 no . . .
S1 C1 H1 107.726 no . . .
S1 C1 H2 107.729 no . . .
C2 C1 H1 107.734 no . . .
C2 C1 H2 107.731 no . . .
H1 C1 H2 107.108 no . . .
S2 C2 H3 107.949 no . . .
S2 C2 H4 107.935 no . . .
C1 C2 H3 107.951 no . . .
C1 C2 H4 107.943 no . . .
H3 C2 H4 107.212 no . . .
S7 C9 H5 106.147 no . . .
S7 C9 H6 106.151 no . . .
C10 C9 H5 106.153 no . . .
C10 C9 H6 106.163 no . . .
H5 C9 H6 106.345 no . . .
S8 C10 H7 106.920 no . . .
S8 C10 H8 106.922 no . . .
C9 C10 H7 106.901 no . . .
C9 C10 H8 106.900 no . . .
H7 C10 H8 106.699 no . . .
S9 C11 H9 108.749 no . . .
S9 C11 H10 108.750 no . . .
C12 C11 H9 108.768 no . . .
C12 C11 H10 108.768 no . . .
H9 C11 H10 107.652 no . . .
S10 C12 H11 108.312 no . . .
S10 C12 H12 108.308 no . . .
C11 C12 H11 108.320 no . . .
C11 C12 H12 108.315 no . . .
H11 C12 H12 107.416 no . . .
C20 C19 H19A 109.471 no . . .
C20 C19 H19B 109.470 no . . .
C20 C19 H19C 109.473 no . . .
H19A C19 H19B 109.478 no . . .
H19A C19 H19C 109.473 no . . .
H19B C19 H19C 109.462 no . . .
O7 C20 H20A 110.060 no . . .
O7 C20 H20B 110.064 no . . .
C19 C20 H20A 110.064 no . . .
C19 C20 H20B 110.062 no . . .
H20A C20 H20B 108.401 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Cr1 O2 C17 10.5(5) no . . . .
O2 Cr1 O1 C16 -9.9(5) no . . . .
O1 Cr1 O3 C16 105.7(5) no . . 4_544 4_544
O3 Cr1 O1 C16 173.8(5) no 4_544 . . .
O1 Cr1 O4 C17 -107.8(5) no . . 4_544 4_544
O4 Cr1 O1 C16 -106.7(5) no 4_544 . . .
O1 Cr1 O5 C18 -168.9(5) no . . . .
O5 Cr1 O1 C16 82.0(5) no . . . .
O2 Cr1 O4 C17 172.4(5) no . . 4_544 4_544
O4 Cr1 O2 C17 107.6(5) no 4_544 . . .
O2 Cr1 O5 C18 -90.2(5) no . . . .
O5 Cr1 O2 C17 -78.7(5) no . . . .
O2 Cr1 O6 C18 92.2(5) no . . 3_655 3_655
O6 Cr1 O2 C17 -159.7(5) no 3_655 . . .
O3 Cr1 O4 C17 -9.3(5) no 4_544 . 4_544 4_544
O4 Cr1 O3 C16 8.9(5) no 4_544 . 4_544 4_544
O3 Cr1 O5 C18 91.2(5) no 4_544 . . .
O5 Cr1 O3 C16 -164.4(5) no . . 4_544 4_544
O3 Cr1 O6 C18 -91.2(5) no 4_544 . 3_655 3_655
O6 Cr1 O3 C16 -83.4(5) no 3_655 . 4_544 4_544
O4 Cr1 O6 C18 -169.5(4) no 4_544 . 3_655 3_655
O6 Cr1 O4 C17 81.1(5) no 3_655 . 4_544 4_544
O5 Cr1 O6 C18 0.6(4) no . . 3_655 3_655
O6 Cr1 O5 C18 0.6(4) no 3_655 . . .
C1 S1 C3 S3 -175.0(8) no . . . .
C1 S1 C3 C4 5.8(12) no . . . .
C3 S1 C1 C2 -36.8(13) no . . . .
C2 S2 C4 S4 -163.0(7) no . . . .
C2 S2 C4 C3 18.8(11) no . . . .
C4 S2 C2 C1 -49.8(11) no . . . .
C3 S3 C5 S4 0.7(8) no . . . .
C3 S3 C5 C6 -178.9(9) no . . . .
C5 S3 C3 S1 179.9(7) no . . . .
C5 S3 C3 C4 -0.7(9) no . . . .
C4 S4 C5 S3 -0.5(8) no . . . .
C4 S4 C5 C6 179.1(9) no . . . .
C5 S4 C4 S2 -178.3(7) no . . . .
C5 S4 C4 C3 -0.0(9) no . . . .
C6 S5 C7 S7 179.9(7) no . . . .
C6 S5 C7 C8 -0.5(9) no . . . .
C7 S5 C6 S6 -0.5(8) no . . . .
C7 S5 C6 C5 179.3(9) no . . . .
C6 S6 C8 S8 179.6(7) no . . . .
C6 S6 C8 C7 -1.5(9) no . . . .
C8 S6 C6 S5 1.1(8) no . . . .
C8 S6 C6 C5 -178.7(9) no . . . .
C7 S7 C9 C10 -37.5(16) no . . . .
C9 S7 C7 S5 -168.3(9) no . . . .
C9 S7 C7 C8 12.1(13) no . . . .
C8 S8 C10 C9 -28.0(14) no . . . .
C10 S8 C8 S6 -176.9(8) no . . . .
C10 S8 C8 C7 4.3(12) no . . . .
C11 S9 C13 S11 -166.8(6) no . . . .
C11 S9 C13 C14 16.3(10) no . . . .
C13 S9 C11 C12 -47.8(8) no . . . .
C12 S10 C14 S12 -167.9(6) no . . . .
C12 S10 C14 C13 13.3(10) no . . . .
C14 S10 C12 C11 -46.0(8) no . . . .
C13 S11 C15 S12 -4.8(7) no . . . .
C13 S11 C15 C15 174.6(8) no . . . 3_555
C15 S11 C13 S9 -174.7(6) no . . . .
C15 S11 C13 C14 2.6(8) no . . . .
C14 S12 C15 S11 5.1(7) no . . . .
C14 S12 C15 C15 -174.3(8) no . . . 3_555
C15 S12 C14 S10 177.6(6) no . . . .
C15 S12 C14 C13 -3.5(8) no . . . .
Cr1 O1 C16 O3 -171.6(8) no . . . .
Cr1 O1 C16 C17 8.1(10) no . . . .
C16 O1 Li1 O2 -9.9(7) no . . . .
C16 O1 Li1 O3 173.8(7) no . . . 4_544
C16 O1 Li1 O4 -106.7(7) no . . . 4_544
C16 O1 Li1 O5 82.0(7) no . . . .
Li1 O1 C16 O3 -171.6(8) no . . . .
Li1 O1 C16 C17 8.1(10) no . . . .
Cr1 O2 C17 O4 170.9(8) no . . . .
Cr1 O2 C17 C16 -9.4(10) no . . . .
C17 O2 Li1 O1 10.5(7) no . . . .
C17 O2 Li1 O4 107.6(7) no . . . 4_544
C17 O2 Li1 O5 -78.7(7) no . . . .
C17 O2 Li1 O6 -159.7(7) no . . . 3_655
Li1 O2 C17 O4 170.9(8) no . . . .
Li1 O2 C17 C16 -9.4(10) no . . . .
Cr1 O3 C16 O1 -172.9(8) no 4_545 . . .
Cr1 O3 C16 C17 7.3(10) no 4_545 . . .
C16 O3 Li1 O1 -105.7(7) no . . 4_545 4_545
C16 O3 Li1 O4 -8.9(7) no . . 4_545 .
C16 O3 Li1 O5 164.4(7) no . . 4_545 4_545
C16 O3 Li1 O6 83.4(7) no . . 4_545 2_645
Li1 O3 C16 O1 -172.9(8) no 4_545 . . .
Li1 O3 C16 C17 7.3(10) no 4_545 . . .
Cr1 O4 C17 O2 171.2(8) no 4_545 . . .
Cr1 O4 C17 C16 -8.5(11) no 4_545 . . .
C17 O4 Li1 O1 107.8(7) no . . 4_545 4_545
C17 O4 Li1 O2 -172.4(7) no . . 4_545 4_545
C17 O4 Li1 O3 9.3(7) no . . 4_545 .
C17 O4 Li1 O6 -81.1(7) no . . 4_545 2_645
Li1 O4 C17 O2 171.2(8) no 4_545 . . .
Li1 O4 C17 C16 -8.5(11) no 4_545 . . .
Cr1 O5 C18 O6 -179.1(7) no . . . .
Cr1 O5 C18 C18 -1.5(9) no . . . 3_655
C18 O5 Li1 O1 -168.9(6) no . . . .
C18 O5 Li1 O2 -90.2(6) no . . . .
C18 O5 Li1 O3 91.2(6) no . . . 4_544
C18 O5 Li1 O6 0.6(6) no . . . 3_655
Li1 O5 C18 O6 -179.1(7) no . . . .
Li1 O5 C18 C18 -1.5(9) no . . . 3_655
Cr1 O6 C18 O5 179.2(7) no 3_655 . . .
Cr1 O6 C18 C18 1.5(9) no 3_655 . . 3_655
C18 O6 Li1 O2 -92.2(6) no . . 3_655 3_655
C18 O6 Li1 O3 91.2(6) no . . 3_655 2_655
C18 O6 Li1 O4 169.5(6) no . . 3_655 2_655
C18 O6 Li1 O5 -0.6(6) no . . 3_655 3_655
Li1 O6 C18 O5 179.2(7) no 3_655 . . .
Li1 O6 C18 C18 1.5(9) no 3_655 . . 3_655
S1 C1 C2 S2 64.1(17) no . . . .
S1 C3 C4 S2 -2.2(17) no . . . .
S1 C3 C4 S4 179.7(7) no . . . .
S3 C3 C4 S2 178.6(7) no . . . .
S3 C3 C4 S4 0.5(12) no . . . .
S3 C5 C6 S5 0.5(16) no . . . .
S3 C5 C6 S6 -179.7(7) no . . . .
S4 C5 C6 S5 -179.1(7) no . . . .
S4 C5 C6 S6 0.7(16) no . . . .
S5 C7 C8 S6 1.3(13) no . . . .
S5 C7 C8 S8 -179.9(7) no . . . .
S7 C7 C8 S6 -179.1(7) no . . . .
S7 C7 C8 S8 -0.3(18) no . . . .
S7 C9 C10 S8 50(2) no . . . .
S9 C11 C12 S10 67.8(10) no . . . .
S9 C13 C14 S10 -3.8(16) no . . . .
S9 C13 C14 S12 177.4(6) no . . . .
S11 C13 C14 S10 179.5(6) no . . . .
S11 C13 C14 S12 0.7(12) no . . . .
S11 C15 C15 S11 180.0(6) no . . 3_555 3_555
S11 C15 C15 S12 0.7(15) no . . 3_555 3_555
S12 C15 C15 S11 -0.7(15) no . . 3_555 3_555
S12 C15 C15 S12 180.0(6) no . . 3_555 3_555
O1 C16 C17 O2 1.2(13) no . . . .
O1 C16 C17 O4 -179.1(8) no . . . .
O3 C16 C17 O2 -179.0(8) no . . . .
O3 C16 C17 O4 0.7(13) no . . . .
O5 C18 C18 O5 180.0(8) no . . 3_655 3_655
O5 C18 C18 O6 2.1(12) no . . 3_655 3_655
O6 C18 C18 O5 -2.1(12) no . . 3_655 3_655
O6 C18 C18 O6 180.0(8) no . . 3_655 3_655

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 S2 3.522(4) no . .
S3 S5 3.212(4) no . .
S4 S6 3.247(4) no . .
S7 S8 3.519(4) no . .
S9 S10 3.510(5) no . .
S11 S12 3.229(4) no . 3_555
O1 O4 3.485(11) no . .
O2 O3 3.481(11) no . .
O2 C18 3.572(13) no . .
O2 C18 3.552(12) no . 3_655
O3 C18 3.571(12) no . 4_545
O5 O5 3.475(10) no . 3_655
O5 C16 3.392(13) no . .
O5 C17 3.459(13) no . .
O6 O6 3.481(9) no . 3_655
C1 C4 3.050(15) no . .
C2 C3 2.987(15) no . .
C7 C10 3.040(16) no . .
C8 C9 2.973(17) no . .
C11 C14 3.065(15) no . .
C12 C13 3.048(15) no . .
S1 S2 3.603(5) no . 4_555
S1 S4 3.671(5) no . 4_555
S1 S10 3.432(4) no . 1_556
S1 S12 3.465(4) no . 1_556
S2 S1 3.603(5) no . 4_554
S2 O1 3.155(8) no . 2_655
S2 C1 3.469(17) no . 4_554
S2 C11 3.644(12) no . .
S4 S1 3.671(5) no . 4_554
S4 C14 3.488(11) no . .
S5 S8 3.636(5) no . 4_555
S5 S9 3.574(4) no . 3_556
S6 C15 3.580(11) no . .
S6 C15 3.643(11) no . 3_555
S7 S8 3.695(5) no . 4_555
S7 S9 3.485(4) no . 3_556
S7 C11 3.556(12) no . 3_556
S8 S5 3.636(5) no . 4_554
S8 S7 3.695(5) no . 4_554
S8 S9 3.651(5) no . 2_555
S8 S9 3.608(4) no . 3_555
S8 S11 3.628(4) no . 3_555
S8 C7 3.698(11) no . 4_554
S8 C13 3.306(11) no . 3_555
S8 C14 3.690(11) no . 3_555
S9 S5 3.574(4) no . 3_556
S9 S7 3.485(4) no . 3_556
S9 S8 3.651(5) no . 2_545
S9 S8 3.608(4) no . 3_555
S9 C10 3.681(19) no . 2_545
S10 S1 3.432(4) no . 1_554
S10 O3 3.667(8) no . 2_655
S11 S8 3.628(4) no . 3_555
S12 S1 3.465(4) no . 1_554
O1 S2 3.155(8) no . 2_645
O1 C1 3.431(16) no . 3_656
O1 C2 3.296(15) no . 2_645
O2 C11 3.512(14) no . .
O2 C12 3.526(14) no . .
O3 S10 3.667(8) no . 2_645
O3 O6 2.951(10) no . 2_645
O3 C1 3.383(18) no . 3_656
O3 C2 3.509(17) no . 3_656
O3 C12 3.375(13) no . 2_645
O3 C18 3.519(13) no . 2_645
O4 O6 2.967(11) no . 2_645
O4 C9 3.606(19) no . 2_545
O4 C10 3.238(16) no . 2_545
O5 C1 3.348(14) no . 3_656
O5 C12 3.467(13) no . 3_655
O6 O3 2.951(10) no . 2_655
O6 O4 2.967(11) no . 2_655
O6 C9 3.094(15) no . 1_655
O6 C10 3.226(15) no . 1_655
O6 C12 3.552(13) no . 3_655
O6 C16 3.460(12) no . 2_655
O6 C17 3.441(13) no . 2_655
C1 S2 3.469(17) no . 4_555
C1 O1 3.431(16) no . 3_656
C1 O3 3.383(18) no . 3_656
C1 O5 3.348(14) no . 3_656
C1 C16 3.412(17) no . 3_656
C2 O1 3.296(15) no . 2_655
C2 O3 3.509(17) no . 3_656
C7 S8 3.698(11) no . 4_555
C9 O4 3.606(19) no . 2_555
C9 O6 3.094(15) no . 1_455
C10 S9 3.681(19) no . 2_555
C10 O4 3.238(16) no . 2_555
C10 O6 3.226(15) no . 1_455
C11 S2 3.644(12) no . .
C11 S7 3.556(12) no . 3_556
C11 O2 3.512(14) no . .
C12 O2 3.526(14) no . .
C12 O3 3.375(13) no . 2_655
C12 O5 3.467(13) no . 3_655
C12 O6 3.552(13) no . 3_655
C12 C18 3.450(15) no . 3_655
C13 S8 3.306(11) no . 3_555
C14 S4 3.488(11) no . .
C14 S8 3.690(11) no . 3_555
C15 S6 3.580(11) no . .
C15 S6 3.643(11) no . 3_555
C16 O6 3.460(12) no . 2_645
C16 C1 3.412(17) no . 3_656
C17 O6 3.441(13) no . 2_645
C18 O3 3.519(13) no . 2_655
C18 C12 3.450(15) no . 3_655
S1 H3 2.8979 no . .
S1 H4 3.5898 no . .
S2 H1 2.8652 no . .
S2 H2 3.5616 no . .
S7 H7 3.0301 no . .
S7 H8 3.5535 no . .
S8 H5 2.9804 no . .
S8 H6 3.5283 no . .
S9 H11 2.8359 no . .
S9 H12 3.5859 no . .
S10 H9 2.8811 no . .
S10 H10 3.6142 no . .
O7 H19A 2.5576 no . .
O7 H19B 2.5768 no . .
O7 H19C 3.2042 no . .
C3 H1 3.0735 no . .
C3 H2 3.5536 no . .
C3 H3 3.1172 no . .
C4 H1 3.2878 no . .
C4 H3 2.9369 no . .
C4 H4 3.5666 no . .
C7 H5 3.0074 no . .
C7 H6 3.5054 no . .
C7 H7 3.3910 no . .
C8 H5 3.2379 no . .
C8 H7 3.1300 no . .
C8 H8 3.5022 no . .
C13 H9 3.0147 no . .
C13 H10 3.6134 no . .
C13 H11 3.2014 no . .
C14 H9 3.2094 no . .
C14 H11 3.0233 no . .
C14 H12 3.6043 no . .
C19 H7A 2.5056 no . .
H1 H3 2.7179 no . .
H1 H4 2.2209 no . .
H2 H3 2.2229 no . .
H2 H4 2.1484 no . .
H5 H7 2.6593 no . .
H5 H8 2.0714 no . .
H6 H7 2.0774 no . .
H6 H8 2.1540 no . .
H7A H19A 2.7732 no . .
H7A H19B 2.3872 no . .
H7A H19C 3.3819 no . .
H7A H20A 2.1993 no . .
H7A H20B 2.6388 no . .
H9 H11 2.7665 no . .
H9 H12 2.3106 no . .
H10 H11 2.3061 no . .
H10 H12 2.2026 no . .
H19A H20A 2.8221 no . .
H19A H20B 2.3519 no . .
H19B H20A 2.3377 no . .
H19B H20B 2.8221 no . .
H19C H20A 2.3488 no . .
H19C H20B 2.3347 no . .
Cr1 H4 3.5108 no . 2_645
Cr1 H8 3.4449 no . 3_555
S1 H5 3.0623 no . 3_556
S2 H1 2.8313 no . 4_554
S2 H2 3.5514 no . 4_554
S2 H9 2.7493 no . .
S7 H3 3.1498 no . 3_556
S7 H7 3.5084 no . 4_555
S7 H9 3.2653 no . 3_556
S7 H10 3.3609 no . 3_556
S8 H11 3.6851 no . 3_555
S9 H7 2.9589 no . 2_545
S10 H1 3.2376 no . 4_554
O1 H1 2.9589 no . 3_656
O1 H2 2.9717 no . 3_656
O1 H4 2.6062 no . 2_645
O2 H6 3.2315 no . 2_545
O2 H7 3.3181 no . 2_545
O2 H8 3.1693 no . 3_555
O2 H10 2.8620 no . .
O2 H11 2.9746 no . .
O2 H12 3.5385 no . .
O3 H1 2.7116 no . 3_656
O3 H2 3.4461 no . 3_656
O3 H4 2.9310 no . 3_656
O3 H12 2.5229 no . 2_645
O4 H4 3.5049 no . 3_656
O4 H6 2.9722 no . 2_545
O4 H7 2.6431 no . 2_545
O4 H8 3.0382 no . 2_545
O4 H10 3.0587 no . .
O4 H19C 3.3882 no . .
O4 H20A 3.4790 no . .
O5 H2 2.3815 no . 3_656
O5 H5 3.5603 no . 1_655
O5 H11 3.1944 no . 3_655
O5 H12 3.0289 no . 3_655
O5 H20A 3.3251 no . .
O6 H5 2.9392 no . 1_655
O6 H6 2.5728 no . 1_655
O6 H7 3.5190 no . 1_655
O6 H8 2.5540 no . 1_655
O6 H11 2.7914 no . 3_655
O6 H12 3.4335 no . 3_655
O6 H20A 3.5859 no . .
O6 H20B 3.6892 no . .
C1 H5 3.2355 no . 3_556
C2 H5 3.4626 no . 3_556
C2 H9 3.1156 no . .
C2 H19A 3.2689 no . .
C2 H19C 3.6739 no . .
C2 H20B 3.5216 no . .
C4 H9 3.2153 no . .
C9 H3 3.2961 no . 3_556
C10 H11 3.1873 no . 3_555
C11 H3 3.3967 no . .
C11 H7 3.5933 no . 2_545
C12 H8 3.2757 no . 3_555
C16 H1 2.9208 no . 3_656
C16 H2 3.1167 no . 3_656
C16 H4 3.6972 no . 2_645
C16 H4 3.1394 no . 3_656
C16 H6 3.6000 no . 2_545
C16 H12 3.4465 no . 2_645
C17 H4 3.4632 no . 3_656
C17 H6 2.9516 no . 2_545
C17 H7 3.1601 no . 2_545
C17 H10 3.2640 no . .
C17 H20A 3.4803 no . .
C18 H2 3.3864 no . 3_656
C18 H5 3.6045 no . 1_655
C18 H6 3.5725 no . 1_655
C18 H8 3.5403 no . 1_655
C18 H11 2.9746 no . 3_655
C18 H12 3.4494 no . .
C18 H12 3.0298 no . 3_655
C18 H20A 3.5526 no . .
C19 H3 3.4544 no . .
C19 H4 3.2357 no . .
C20 H4 3.4489 no . .
Li1 H4 3.5108 no . 2_645
Li1 H8 3.4449 no . 3_555
H1 S2 2.8313 no . 4_555
H1 S10 3.2376 no . 4_555
H1 O1 2.9589 no . 3_656
H1 O3 2.7116 no . 3_656
H1 C16 2.9208 no . 3_656
H2 S2 3.5514 no . 4_555
H2 O1 2.9717 no . 3_656
H2 O3 3.4461 no . 3_656
H2 O5 2.3815 no . 3_656
H2 C16 3.1167 no . 3_656
H2 C18 3.3864 no . 3_656
H2 H5 2.9054 no . 3_556
H2 H19A 3.3379 no . .
H3 S7 3.1498 no . 3_556
H3 C9 3.2961 no . 3_556
H3 C11 3.3967 no . .
H3 C19 3.4544 no . .
H3 H5 2.7808 no . 3_556
H3 H6 3.3422 no . 3_556
H3 H9 2.5819 no . .
H3 H10 3.3592 no . .
H3 H19A 3.0855 no . .
H3 H19C 3.0867 no . .
H3 H20B 3.3386 no . .
H4 Cr1 3.5108 no . 2_655
H4 O1 2.6062 no . 2_655
H4 O3 2.9310 no . 3_656
H4 O4 3.5049 no . 3_656
H4 C16 3.6972 no . 2_655
H4 C16 3.1394 no . 3_656
H4 C17 3.4632 no . 3_656
H4 C19 3.2357 no . .
H4 C20 3.4489 no . .
H4 Li1 3.5108 no . 2_655
H4 H9 3.5335 no . .
H4 H19A 2.6106 no . .
H4 H19C 3.3200 no . .
H4 H20B 2.8951 no . .
H5 S1 3.0623 no . 3_556
H5 O5 3.5603 no . 1_455
H5 O6 2.9392 no . 1_455
H5 C1 3.2355 no . 3_556
H5 C2 3.4626 no . 3_556
H5 C18 3.6045 no . 1_455
H5 H2 2.9054 no . 3_556
H5 H3 2.7808 no . 3_556
H5 H11 3.2491 no . 3_555
H6 O2 3.2315 no . 2_555
H6 O4 2.9722 no . 2_555
H6 O6 2.5728 no . 1_455
H6 C16 3.6000 no . 2_555
H6 C17 2.9516 no . 2_555
H6 C18 3.5725 no . 1_455
H6 H3 3.3422 no . 3_556
H7 S7 3.5084 no . 4_554
H7 S9 2.9589 no . 2_555
H7 O2 3.3181 no . 2_555
H7 O4 2.6431 no . 2_555
H7 O6 3.5190 no . 1_455
H7 C11 3.5933 no . 2_555
H7 C17 3.1601 no . 2_555
H7 H10 3.1169 no . 2_555
H8 Cr1 3.4449 no . 3_555
H8 O2 3.1693 no . 3_555
H8 O4 3.0382 no . 2_555
H8 O6 2.5540 no . 1_455
H8 C12 3.2757 no . 3_555
H8 C18 3.5403 no . 1_455
H8 Li1 3.4449 no . 3_555
H8 H11 2.3313 no . 3_555
H9 S2 2.7493 no . .
H9 S7 3.2653 no . 3_556
H9 C2 3.1156 no . .
H9 C4 3.2153 no . .
H9 H3 2.5819 no . .
H9 H4 3.5335 no . .
H9 H20B 3.6250 no . .
H10 S7 3.3609 no . 3_556
H10 O2 2.8620 no . .
H10 O4 3.0587 no . .
H10 C17 3.2640 no . .
H10 H3 3.3592 no . .
H10 H7 3.1169 no . 2_545
H10 H19C 3.4864 no . .
H10 H20B 3.2358 no . .
H11 S8 3.6851 no . 3_555
H11 O2 2.9746 no . .
H11 O5 3.1944 no . 3_655
H11 O6 2.7914 no . 3_655
H11 C10 3.1873 no . 3_555
H11 C18 2.9746 no . 3_655
H11 H5 3.2491 no . 3_555
H11 H8 2.3313 no . 3_555
H12 O2 3.5385 no . .
H12 O3 2.5229 no . 2_655
H12 O5 3.0289 no . 3_655
H12 O6 3.4335 no . 3_655
H12 C16 3.4465 no . 2_655
H12 C18 3.4494 no . .
H12 C18 3.0298 no . 3_655
H12 H20B 3.0344 no . .
H19A C2 3.2689 no . .
H19A H2 3.3379 no . .
H19A H3 3.0855 no . .
H19A H4 2.6106 no . .
H19C O4 3.3882 no . .
H19C C2 3.6739 no . .
H19C H3 3.0867 no . .
H19C H4 3.3200 no . .
H19C H10 3.4864 no . .
H20A O4 3.4790 no . .
H20A O5 3.3251 no . .
H20A O6 3.5859 no . .
H20A C17 3.4803 no . .
H20A C18 3.5526 no . .
H20B O6 3.6892 no . .
H20B C2 3.5216 no . .
H20B H3 3.3386 no . .
H20B H4 2.8951 no . .
H20B H9 3.6250 no . .
H20B H10 3.2358 no . .
H20B H12 3.0344 no . .

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O7 H7A S7 . . 1_655 3.142(18) 0.820 2.731 112.9 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_V130214c
_database_code_depnum_ccdc_archive 'CCDC 1042696'
_audit_update_record             
;
2015-01-08 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C38 H30 Fe Li O13 S24'
_chemical_formula_moiety         'Fe Li 3(C2 O4), 3(C10 H8 S8), (C2 H6 O) '
_chemical_formula_weight         1526.88
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   18.491(11)
_cell_length_b                   15.146(9)
_cell_length_c                   10.292(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.363(16)
_cell_angle_gamma                90.0000
_cell_volume                     2878(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6551
_cell_measurement_theta_min      1.74
_cell_measurement_theta_max      30.16
_cell_measurement_temperature    302
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1550.00
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_T_max  0.988

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      302
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            17364
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.178
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5041
_reflns_number_gt                2650
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1887
_refine_ls_R_factor_gt           0.1197
_refine_ls_wR_factor_ref         0.3082
_refine_ls_wR_factor_gt          0.2690
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5041
_refine_ls_number_parameters     350
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0832P)²+26.1679P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Fe Fe 0.3463 0.8444
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Li Li -0.0003 0.0001
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.4964(2) -0.1804(3) -0.0133(5) 0.0563(12) Uani 0.5 4 d . . .
S1 S 0.21802(17) 0.1279(3) 0.7532(3) 0.0800(11) Uani 1 4 d . . .
S2 S 0.28031(16) 0.1793(3) 0.4438(3) 0.0712(10) Uani 1 4 d . . .
S3 S 0.07310(17) 0.1272(3) 0.6163(3) 0.0809(11) Uani 1 4 d . . .
S4 S 0.12366(16) 0.1676(3) 0.3564(3) 0.0775(11) Uani 1 4 d . . .
S5 S -0.09342(17) 0.1265(3) 0.4967(3) 0.0799(11) Uani 1 4 d . . .
S6 S -0.04352(17) 0.1654(3) 0.2361(3) 0.0786(11) Uani 1 4 d . . .
S7 S -0.25084(18) 0.1245(3) 0.4139(4) 0.0906(13) Uani 1 4 d . . .
S8 S -0.18929(18) 0.1738(3) 0.1034(3) 0.0794(11) Uani 1 4 d . . .
S9 S 0.2168(2) -0.1093(3) 0.2419(4) 0.0835(11) Uani 1 4 d . . .
S10 S 0.2530(2) 0.0927(3) 0.0862(4) 0.0898(12) Uani 1 4 d . . .
S11 S 0.06657(19) -0.0834(3) 0.1352(4) 0.0849(12) Uani 1 4 d . . .
S12 S 0.09744(18) 0.0855(3) -0.0024(4) 0.0819(11) Uani 1 4 d . . .
O1 O 0.5538(5) -0.2687(6) 0.1156(10) 0.078(3) Uani 1 4 d . . .
O2 O 0.4293(5) -0.1872(7) 0.1542(10) 0.088(3) Uani 1 4 d . . .
O3 O 0.5611(5) -0.3146(7) 0.3234(10) 0.089(3) Uani 1 4 d . . .
O4 O 0.4365(5) -0.2338(6) 0.3632(10) 0.079(3) Uani 1 4 d . . .
O5 O 0.5602(4) -0.0775(6) 0.0732(8) 0.069(2) Uani 1 4 d . . .
O6 O 0.5616(4) 0.0717(6) 0.0804(8) 0.063(2) Uani 1 4 d . . .
O7 O 0.5834(14) 0.0857(16) 0.469(2) 0.133(9) Uiso 0.5 4 d . . .
C1 C 0.3087(7) 0.1531(14) 0.7056(14) 0.118(7) Uani 1 4 d . . .
C2 C 0.3299(7) 0.1328(12) 0.5815(14) 0.099(5) Uani 1 4 d . . .
C3 C 0.1683(6) 0.1404(8) 0.6036(12) 0.062(3) Uani 1 4 d . . .
C4 C 0.1893(6) 0.1582(8) 0.4869(12) 0.065(3) Uani 1 4 d . . .
C5 C 0.0520(6) 0.1468(9) 0.4554(12) 0.069(4) Uani 1 4 d . . .
C6 C -0.0206(7) 0.1462(9) 0.4021(13) 0.075(4) Uani 1 4 d . . .
C7 C -0.1616(6) 0.1373(9) 0.3698(12) 0.065(3) Uani 1 4 d . . .
C8 C -0.1371(7) 0.1560(8) 0.2509(12) 0.067(3) Uani 1 4 d . . .
C9 C -0.2978(8) 0.1211(16) 0.2588(16) 0.140(8) Uani 1 4 d . . .
C10 C -0.2792(8) 0.1610(15) 0.1504(17) 0.127(7) Uani 1 4 d . . .
C11 C 0.2944(7) -0.0359(10) 0.2695(15) 0.087(4) Uani 1 4 d . . .
C12 C 0.3177(7) 0.0109(9) 0.1585(16) 0.085(4) Uani 1 4 d . . .
C13 C 0.1551(6) -0.0398(9) 0.1501(12) 0.066(3) Uani 1 4 d . . .
C14 C 0.1685(7) 0.0347(9) 0.0887(11) 0.066(3) Uani 1 4 d . . .
C15 C 0.0334(6) 0.0010(8) 0.0262(12) 0.065(3) Uani 1 4 d . . .
C16 C 0.5306(7) -0.2736(9) 0.2246(15) 0.066(3) Uani 1 4 d . . .
C17 C 0.4589(7) -0.2282(9) 0.2513(16) 0.068(3) Uani 1 4 d . . .
C18 C 0.5350(6) -0.0023(8) 0.0434(11) 0.054(3) Uani 1 4 d . . .
C19 C 0.5074(19) -0.002(2) 0.595(3) 0.121(12) Uiso 0.5 4 d . . .
C20 C 0.524(2) 0.025(3) 0.459(3) 0.160(19) Uiso 0.5 4 d . . .
Li1 Li 0.499(3) -0.163(3) 0.030(4) 0.029(11) Uiso 0.5 4 d . . .
H1 H 0.31598 0.21601 0.71796 0.1414 Uiso 1 4 calc R . .
H2 H 0.34233 0.12355 0.76708 0.1414 Uiso 1 4 calc R . .
H3 H 0.32837 0.06909 0.57213 0.1184 Uiso 1 4 calc R . .
H4 H 0.3801 0.15053 0.57716 0.1184 Uiso 1 4 calc R . .
H5 H -0.30212 0.05892 0.23685 0.1686 Uiso 1 4 calc R . .
H6 H -0.34648 0.14134 0.27269 0.1686 Uiso 1 4 calc R . .
H7 H -0.29945 0.22 0.15277 0.1522 Uiso 1 4 calc R . .
H8 H -0.30517 0.13061 0.07902 0.1522 Uiso 1 4 calc R . .
H9 H 0.28259 0.00708 0.33484 0.1039 Uiso 1 4 calc R . .
H10 H 0.33483 -0.07058 0.30555 0.1039 Uiso 1 4 calc R . .
H11 H 0.3283 -0.03178 0.09203 0.1019 Uiso 1 4 calc R . .
H12 H 0.36263 0.04122 0.1837 0.1019 Uiso 1 4 calc R . .
H19A H 0.49538 0.04879 0.64393 0.1450 Uiso 0.5 4 calc R . .
H19B H 0.54895 -0.03102 0.63622 0.1450 Uiso 0.5 4 calc R . .
H19C H 0.46717 -0.04253 0.59014 0.1450 Uiso 0.5 4 calc R . .
H20A H 0.53725 -0.02616 0.40897 0.1920 Uiso 0.5 4 calc R . .
H20B H 0.48235 0.05287 0.41568 0.1920 Uiso 0.5 4 calc R . .
H7A H 0.62081 0.05917 0.49131 0.1599 Uiso 0.5 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Fe1 O1 2.125(10) yes . .
Fe1 O2 2.185(11) yes . .
Fe1 O3 2.121(11) yes . 4_544
Fe1 O4 2.090(10) yes . 4_544
Fe1 O5 2.118(9) yes . .
Fe1 O6 2.060(9) yes . 3_655
S1 C1 1.815(14) yes . .
S1 C3 1.756(12) yes . .
S2 C2 1.787(15) yes . .
S2 C4 1.795(12) yes . .
S3 C3 1.785(11) yes . .
S3 C5 1.705(12) yes . .
S4 C4 1.762(12) yes . .
S4 C5 1.748(13) yes . .
S5 C6 1.734(13) yes . .
S5 C7 1.769(12) yes . .
S6 C6 1.760(13) yes . .
S6 C8 1.752(13) yes . .
S7 C7 1.748(12) yes . .
S7 C9 1.773(16) yes . .
S8 C8 1.771(12) yes . .
S8 C10 1.768(16) yes . .
S9 C11 1.823(14) yes . .
S9 C13 1.783(13) yes . .
S10 C12 1.849(14) yes . .
S10 C14 1.793(14) yes . .
S11 C13 1.763(12) yes . .
S11 C15 1.786(13) yes . .
S12 C14 1.748(13) yes . .
S12 C15 1.780(12) yes . .
O1 C16 1.226(18) yes . .
O1 Li1 2.06(5) yes . .
O2 C17 1.273(17) yes . .
O2 Li1 1.90(5) yes . .
O3 C16 1.293(17) yes . .
O4 C17 1.250(19) yes . .
O5 C18 1.262(14) yes . .
O5 Li1 1.76(5) yes . .
O6 C18 1.272(14) yes . .
O6 Li1 2.08(4) yes . 3_655
O7 C20 1.43(5) yes . .
C1 C2 1.39(2) yes . .
C3 C4 1.311(17) yes . .
C5 C6 1.419(17) yes . .
C7 C8 1.359(18) yes . .
C9 C10 1.33(3) yes . .
C11 C12 1.43(2) yes . .
C13 C14 1.323(18) yes . .
C15 C15 1.318(15) yes . 3_555
C16 C17 1.532(18) yes . .
C18 C18 1.531(15) yes . 3_655
C18 Li1 2.53(5) yes . .
C19 C20 1.51(5) yes . .
O7 H7A 0.820 no . .
C1 H1 0.970 no . .
C1 H2 0.970 no . .
C2 H3 0.970 no . .
C2 H4 0.970 no . .
C9 H5 0.970 no . .
C9 H6 0.970 no . .
C10 H7 0.970 no . .
C10 H8 0.970 no . .
C11 H9 0.970 no . .
C11 H10 0.970 no . .
C12 H11 0.970 no . .
C12 H12 0.970 no . .
C19 H19A 0.960 no . .
C19 H19B 0.960 no . .
C19 H19C 0.960 no . .
C20 H20A 0.970 no . .
C20 H20B 0.970 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Fe1 O2 76.3(4) yes . . .
O1 Fe1 O3 100.8(4) yes . . 4_544
O1 Fe1 O4 102.4(4) yes . . 4_544
O1 Fe1 O5 87.4(4) yes . . .
O1 Fe1 O6 160.6(4) yes . . 3_655
O2 Fe1 O3 175.2(5) yes . . 4_544
O2 Fe1 O4 98.3(4) yes . . 4_544
O2 Fe1 O5 91.8(4) yes . . .
O2 Fe1 O6 89.6(4) yes . . 3_655
O3 Fe1 O4 78.4(4) yes 4_544 . 4_544
O3 Fe1 O5 91.9(4) yes 4_544 . .
O3 Fe1 O6 94.0(4) yes 4_544 . 3_655
O4 Fe1 O5 167.2(4) yes 4_544 . .
O4 Fe1 O6 92.7(4) yes 4_544 . 3_655
O5 Fe1 O6 79.6(3) yes . . 3_655
C1 S1 C3 100.6(6) yes . . .
C2 S2 C4 100.3(6) yes . . .
C3 S3 C5 94.6(6) yes . . .
C4 S4 C5 93.0(6) yes . . .
C6 S5 C7 96.5(6) yes . . .
C6 S6 C8 94.9(6) yes . . .
C7 S7 C9 100.9(7) yes . . .
C8 S8 C10 102.9(7) yes . . .
C11 S9 C13 101.3(6) yes . . .
C12 S10 C14 102.1(6) yes . . .
C13 S11 C15 94.0(6) yes . . .
C14 S12 C15 94.7(6) yes . . .
Fe1 O1 C16 114.8(8) yes . . .
Fe1 O1 Li1 14.1(12) yes . . .
C16 O1 Li1 104.2(14) yes . . .
Fe1 O2 C17 113.9(8) yes . . .
Fe1 O2 Li1 12.1(13) yes . . .
C17 O2 Li1 110.0(15) yes . . .
Fe1 O3 C16 113.6(8) yes 4_545 . .
Fe1 O4 C17 114.2(8) yes 4_545 . .
Fe1 O5 C18 112.0(7) yes . . .
Fe1 O5 Li1 11.2(14) yes . . .
C18 O5 Li1 112.5(16) yes . . .
Fe1 O6 C18 114.8(7) yes 3_655 . .
Fe1 O6 Li1 14.3(12) yes 3_655 . 3_655
C18 O6 Li1 103.8(14) yes . . 3_655
S1 C1 C2 121.0(11) yes . . .
S2 C2 C1 118.8(12) yes . . .
S1 C3 S3 113.0(7) yes . . .
S1 C3 C4 131.2(9) yes . . .
S3 C3 C4 115.8(9) yes . . .
S2 C4 S4 114.3(7) yes . . .
S2 C4 C3 126.5(9) yes . . .
S4 C4 C3 119.2(9) yes . . .
S3 C5 S4 117.3(7) yes . . .
S3 C5 C6 122.2(10) yes . . .
S4 C5 C6 120.5(9) yes . . .
S5 C6 S6 115.0(7) yes . . .
S5 C6 C5 122.1(10) yes . . .
S6 C6 C5 122.9(10) yes . . .
S5 C7 S7 116.1(7) yes . . .
S5 C7 C8 115.0(9) yes . . .
S7 C7 C8 128.8(9) yes . . .
S6 C8 S8 113.9(7) yes . . .
S6 C8 C7 118.6(9) yes . . .
S8 C8 C7 127.6(9) yes . . .
S7 C9 C10 127.2(14) yes . . .
S8 C10 C9 124.9(13) yes . . .
S9 C11 C12 116.7(10) yes . . .
S10 C12 C11 115.7(10) yes . . .
S9 C13 S11 112.8(7) yes . . .
S9 C13 C14 128.6(10) yes . . .
S11 C13 C14 118.5(10) yes . . .
S10 C14 S12 113.9(7) yes . . .
S10 C14 C13 127.8(10) yes . . .
S12 C14 C13 118.3(10) yes . . .
S11 C15 S12 114.3(6) yes . . .
S11 C15 C15 121.3(10) yes . . 3_555
S12 C15 C15 124.5(10) yes . . 3_555
O1 C16 O3 126.0(12) yes . . .
O1 C16 C17 119.4(12) yes . . .
O3 C16 C17 114.6(13) yes . . .
O2 C17 O4 127.3(12) yes . . .
O2 C17 C16 114.5(13) yes . . .
O4 C17 C16 118.2(12) yes . . .
O5 C18 O6 126.3(10) yes . . .
O5 C18 C18 118.0(10) yes . . 3_655
O5 C18 Li1 40.1(11) yes . . .
O6 C18 C18 115.7(10) yes . . 3_655
O6 C18 Li1 163.9(12) yes . . .
C18 C18 Li1 78.5(12) yes 3_655 . .
O7 C20 C19 108(3) yes . . .
O1 Li1 O2 84.5(17) yes . . .
O1 Li1 O5 100(2) yes . . .
O1 Li1 O6 171(2) yes . . 3_655
O1 Li1 C18 127(2) yes . . .
O2 Li1 O5 115(2) yes . . .
O2 Li1 O6 98(2) yes . . 3_655
O2 Li1 C18 110(2) yes . . .
O5 Li1 O6 87.8(19) yes . . 3_655
O5 Li1 C18 27.4(8) yes . . .
O6 Li1 C18 61.1(12) yes 3_655 . .
C20 O7 H7A 109.478 no . . .
S1 C1 H1 107.067 no . . .
S1 C1 H2 107.072 no . . .
C2 C1 H1 107.068 no . . .
C2 C1 H2 107.073 no . . .
H1 C1 H2 106.782 no . . .
S2 C2 H3 107.605 no . . .
S2 C2 H4 107.605 no . . .
C1 C2 H3 107.610 no . . .
C1 C2 H4 107.607 no . . .
H3 C2 H4 107.042 no . . .
S7 C9 H5 105.524 no . . .
S7 C9 H6 105.520 no . . .
C10 C9 H5 105.514 no . . .
C10 C9 H6 105.510 no . . .
H5 C9 H6 106.072 no . . .
S8 C10 H7 106.102 no . . .
S8 C10 H8 106.105 no . . .
C9 C10 H7 106.110 no . . .
C9 C10 H8 106.111 no . . .
H7 C10 H8 106.334 no . . .
S9 C11 H9 108.125 no . . .
S9 C11 H10 108.121 no . . .
C12 C11 H9 108.115 no . . .
C12 C11 H10 108.114 no . . .
H9 C11 H10 107.310 no . . .
S10 C12 H11 108.348 no . . .
S10 C12 H12 108.360 no . . .
C11 C12 H11 108.349 no . . .
C11 C12 H12 108.355 no . . .
H11 C12 H12 107.424 no . . .
C20 C19 H19A 109.468 no . . .
C20 C19 H19B 109.476 no . . .
C20 C19 H19C 109.467 no . . .
H19A C19 H19B 109.480 no . . .
H19A C19 H19C 109.461 no . . .
H19B C19 H19C 109.475 no . . .
O7 C20 H20A 110.060 no . . .
O7 C20 H20B 110.079 no . . .
C19 C20 H20A 110.080 no . . .
C19 C20 H20B 110.084 no . . .
H20A C20 H20B 108.416 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Fe1 O2 C17 8.7(6) no . . . .
O2 Fe1 O1 C16 -9.1(6) no . . . .
O1 Fe1 O3 C16 109.0(6) no . . 4_544 4_544
O3 Fe1 O1 C16 174.8(6) no 4_544 . . .
O1 Fe1 O4 C17 -107.2(6) no . . 4_544 4_544
O4 Fe1 O1 C16 -104.8(6) no 4_544 . . .
O1 Fe1 O5 C18 -166.5(6) no . . . .
O5 Fe1 O1 C16 83.4(6) no . . . .
O2 Fe1 O4 C17 175.0(6) no . . 4_544 4_544
O4 Fe1 O2 C17 109.6(6) no 4_544 . . .
O2 Fe1 O5 C18 -90.3(6) no . . . .
O5 Fe1 O2 C17 -78.2(7) no . . . .
O2 Fe1 O6 C18 92.2(6) no . . 3_655 3_655
O6 Fe1 O2 C17 -157.8(6) no 3_655 . . .
O3 Fe1 O4 C17 -8.6(6) no 4_544 . 4_544 4_544
O4 Fe1 O3 C16 8.4(6) no 4_544 . 4_544 4_544
O3 Fe1 O5 C18 92.8(6) no 4_544 . . .
O5 Fe1 O3 C16 -163.2(6) no . . 4_544 4_544
O3 Fe1 O6 C18 -90.9(6) no 4_544 . 3_655 3_655
O6 Fe1 O3 C16 -83.5(6) no 3_655 . 4_544 4_544
O4 Fe1 O6 C18 -169.4(6) no 4_544 . 3_655 3_655
O6 Fe1 O4 C17 85.0(6) no 3_655 . 4_544 4_544
O5 Fe1 O6 C18 0.4(5) no . . 3_655 3_655
O6 Fe1 O5 C18 -1.0(5) no 3_655 . . .
C1 S1 C3 S3 -176.1(9) no . . . .
C1 S1 C3 C4 3.3(14) no . . . .
C3 S1 C1 C2 -31.9(15) no . . . .
C2 S2 C4 S4 -163.8(8) no . . . .
C2 S2 C4 C3 18.9(12) no . . . .
C4 S2 C2 C1 -46.6(12) no . . . .
C3 S3 C5 S4 0.9(9) no . . . .
C3 S3 C5 C6 -179.5(10) no . . . .
C5 S3 C3 S1 178.9(8) no . . . .
C5 S3 C3 C4 -0.6(10) no . . . .
C4 S4 C5 S3 -0.8(9) no . . . .
C4 S4 C5 C6 179.6(10) no . . . .
C5 S4 C4 S2 -177.2(8) no . . . .
C5 S4 C4 C3 0.3(10) no . . . .
C6 S5 C7 S7 -179.1(8) no . . . .
C6 S5 C7 C8 -0.2(10) no . . . .
C7 S5 C6 S6 -0.6(9) no . . . .
C7 S5 C6 C5 179.3(10) no . . . .
C6 S6 C8 S8 178.3(7) no . . . .
C6 S6 C8 C7 -1.3(10) no . . . .
C8 S6 C6 S5 1.1(9) no . . . .
C8 S6 C6 C5 -178.8(10) no . . . .
C7 S7 C9 C10 -30.2(19) no . . . .
C9 S7 C7 S5 -170.4(10) no . . . .
C9 S7 C7 C8 10.9(14) no . . . .
C8 S8 C10 C9 -18.2(18) no . . . .
C10 S8 C8 S6 -179.5(9) no . . . .
C10 S8 C8 C7 0.0(13) no . . . .
C11 S9 C13 S11 -167.7(7) no . . . .
C11 S9 C13 C14 16.4(12) no . . . .
C13 S9 C11 C12 -47.8(11) no . . . .
C12 S10 C14 S12 -168.2(7) no . . . .
C12 S10 C14 C13 11.8(12) no . . . .
C14 S10 C12 C11 -42.5(10) no . . . .
C13 S11 C15 S12 -4.3(8) no . . . .
C13 S11 C15 C15 176.0(9) no . . . 3_555
C15 S11 C13 S9 -174.0(7) no . . . .
C15 S11 C13 C14 2.4(10) no . . . .
C14 S12 C15 S11 4.5(8) no . . . .
C14 S12 C15 C15 -175.8(10) no . . . 3_555
C15 S12 C14 S10 177.0(7) no . . . .
C15 S12 C14 C13 -3.0(9) no . . . .
Fe1 O1 C16 O3 -171.5(9) no . . . .
Fe1 O1 C16 C17 8.5(13) no . . . .
C16 O1 Li1 O2 -22.8(17) no . . . .
C16 O1 Li1 O5 91.7(18) no . . . .
C16 O1 Li1 C18 88(2) no . . . .
Li1 O1 C16 O3 -161.7(16) no . . . .
Li1 O1 C16 C17 18.4(17) no . . . .
Fe1 O2 C17 O4 171.7(9) no . . . .
Fe1 O2 C17 C16 -7.2(13) no . . . .
C17 O2 Li1 O1 23.4(18) no . . . .
C17 O2 Li1 O5 -75(3) no . . . .
C17 O2 Li1 O6 -165.9(12) no . . . 3_655
C17 O2 Li1 C18 -104.0(17) no . . . .
Li1 O2 C17 O4 159.3(17) no . . . .
Li1 O2 C17 C16 -19.6(19) no . . . .
Fe1 O3 C16 O1 -172.9(9) no 4_545 . . .
Fe1 O3 C16 C17 7.0(12) no 4_545 . . .
Fe1 O4 C17 O2 173.5(9) no 4_545 . . .
Fe1 O4 C17 C16 -7.7(13) no 4_545 . . .
Fe1 O5 C18 O6 -179.9(8) no . . . .
Fe1 O5 C18 C18 1.4(11) no . . . 3_655
Fe1 O5 C18 Li1 12.09(18) no . . . .
C18 O5 Li1 O1 -172.8(12) no . . . .
C18 O5 Li1 O2 -84(2) no . . . .
C18 O5 Li1 O6 12.9(19) no . . . 3_655
C18 O5 Li1 C18 0.0(6) no . . . .
Li1 O5 C18 O6 168.0(17) no . . . .
Li1 O5 C18 C18 -10.7(19) no . . . 3_655
Li1 O5 C18 Li1 0.0(15) no . . . .
Fe1 O6 C18 O5 -179.0(8) no 3_655 . . .
Fe1 O6 C18 C18 -0.2(11) no 3_655 . . 3_655
C18 O6 Li1 O2 -102.0(16) no . . 3_655 3_655
C18 O6 Li1 O5 13.0(18) no . . 3_655 3_655
C18 O6 Li1 C18 6.2(10) no . . 3_655 3_655
Li1 O6 C18 O5 171.2(15) no 3_655 . . .
Li1 O6 C18 C18 -10.0(16) no 3_655 . . 3_655
S1 C1 C2 S2 59(2) no . . . .
S1 C3 C4 S2 -2(2) no . . . .
S1 C3 C4 S4 -179.2(8) no . . . .
S3 C3 C4 S2 177.4(7) no . . . .
S3 C3 C4 S4 0.2(15) no . . . .
S3 C5 C6 S5 0.7(18) no . . . .
S3 C5 C6 S6 -179.4(8) no . . . .
S4 C5 C6 S5 -179.7(8) no . . . .
S4 C5 C6 S6 0.2(17) no . . . .
S5 C7 C8 S6 1.0(14) no . . . .
S5 C7 C8 S8 -178.5(7) no . . . .
S7 C7 C8 S6 179.8(8) no . . . .
S7 C7 C8 S8 0.2(19) no . . . .
S7 C9 C10 S8 37(3) no . . . .
S9 C11 C12 S10 65.5(14) no . . . .
S9 C13 C14 S10 -3.8(19) no . . . .
S9 C13 C14 S12 176.2(7) no . . . .
S11 C13 C14 S10 -179.5(7) no . . . .
S11 C13 C14 S12 0.4(15) no . . . .
S11 C15 C15 S11 180.0(7) no . . 3_555 3_555
S11 C15 C15 S12 -0.3(17) no . . 3_555 3_555
S12 C15 C15 S11 0.3(17) no . . 3_555 3_555
S12 C15 C15 S12 180.0(7) no . . 3_555 3_555
O1 C16 C17 O2 -0.7(17) no . . . .
O1 C16 C17 O4 -179.7(11) no . . . .
O3 C16 C17 O2 179.3(10) no . . . .
O3 C16 C17 O4 0.3(17) no . . . .
O5 C18 C18 O5 180.0(9) no . . 3_655 3_655
O5 C18 C18 O6 -1.1(15) no . . 3_655 3_655
O5 C18 C18 Li1 -173.0(10) no . . 3_655 3_655
O5 C18 Li1 O1 8.9(14) no . . . .
O5 C18 Li1 O2 107(2) no . . . .
O5 C18 Li1 O5 0.0(6) no . . . .
O5 C18 Li1 O6 -165(2) no . . . 3_655
O6 C18 C18 O5 1.1(15) no . . 3_655 3_655
O6 C18 C18 O6 180.0(9) no . . 3_655 3_655
O6 C18 C18 Li1 8.2(9) no . . 3_655 3_655
C18 C18 Li1 O1 179(2) no 3_655 . . .
C18 C18 Li1 O2 -82.7(18) no 3_655 . . .
C18 C18 Li1 O5 170.3(17) no 3_655 . . .
C18 C18 Li1 O6 5.1(8) no 3_655 . . 3_655
Li1 C18 C18 O5 173.0(13) no . . 3_655 3_655
Li1 C18 C18 O6 -8.2(13) no . . 3_655 3_655
Li1 C18 C18 Li1 180.0(11) no . . 3_655 3_655

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 S2 3.536(5) no . .
S3 S5 3.249(5) no . .
S4 S6 3.262(5) no . .
S7 S8 3.534(5) no . .
S9 S10 3.536(6) no . .
S11 S12 3.253(5) no . 3_555
O1 O4 3.483(14) no . .
O2 O3 3.493(13) no . .
O2 C18 3.600(15) no . 3_655
O3 C18 3.631(15) no . 4_545
O3 Li1 2.50(4) no . 4_545
O4 Li1 2.55(4) no . 4_545
O5 O5 3.513(12) no . 3_655
O5 C16 3.413(16) no . .
O5 C17 3.533(16) no . .
O6 O6 3.492(11) no . 3_655
C1 C4 3.061(18) no . .
C2 C3 3.011(17) no . .
C7 C10 3.063(19) no . .
C8 C9 3.024(19) no . .
C11 C14 3.084(18) no . .
C12 C13 3.101(17) no . .
C16 Li1 3.37(4) no . 4_545
C17 Li1 3.35(4) no . 4_545
S1 S2 3.666(6) no . 4_555
S1 S10 3.491(5) no . 1_556
S1 S12 3.517(5) no . 1_556
S2 S1 3.666(6) no . 4_554
S2 O1 3.259(10) no . 2_655
S2 C1 3.590(19) no . 4_554
S4 C14 3.550(13) no . .
S5 S9 3.638(5) no . 3_556
S6 C15 3.639(13) no . .
S7 S9 3.569(6) no . 3_556
S7 C11 3.657(16) no . 3_556
S8 S9 3.699(6) no . 2_555
S8 S9 3.692(5) no . 3_555
S8 C13 3.394(13) no . 3_555
S9 S5 3.638(5) no . 3_556
S9 S7 3.569(6) no . 3_556
S9 S8 3.699(6) no . 2_545
S9 S8 3.692(5) no . 3_555
S10 S1 3.491(5) no . 1_554
S12 S1 3.517(5) no . 1_554
O1 S2 3.259(10) no . 2_645
O1 C1 3.517(18) no . 3_656
O1 C2 3.388(18) no . 2_645
O2 C11 3.637(17) no . .
O2 C12 3.643(17) no . .
O3 O6 3.059(12) no . 2_645
O3 C1 3.46(2) no . 3_656
O3 C2 3.517(19) no . 3_656
O3 C12 3.463(16) no . 2_645
O3 C18 3.662(15) no . 2_645
O4 O6 3.002(12) no . 2_645
O4 C9 3.55(2) no . 2_545
O4 C10 3.312(19) no . 2_545
O5 C1 3.424(16) no . 3_656
O5 C12 3.526(17) no . 3_655
O6 O3 3.059(12) no . 2_655
O6 O4 3.002(12) no . 2_655
O6 C9 3.184(17) no . 1_655
O6 C10 3.282(18) no . 1_655
O6 C12 3.638(17) no . 3_655
O6 C16 3.581(16) no . 2_655
O6 C17 3.522(16) no . 2_655
C1 S2 3.590(19) no . 4_555
C1 O1 3.517(18) no . 3_656
C1 O3 3.46(2) no . 3_656
C1 O5 3.424(16) no . 3_656
C1 C16 3.53(2) no . 3_656
C2 O1 3.388(18) no . 2_655
C2 O3 3.517(19) no . 3_656
C9 O4 3.55(2) no . 2_555
C9 O6 3.184(17) no . 1_455
C10 O4 3.312(19) no . 2_555
C10 O6 3.282(18) no . 1_455
C11 S7 3.657(16) no . 3_556
C11 O2 3.637(17) no . .
C12 O2 3.643(17) no . .
C12 O3 3.463(16) no . 2_655
C12 O5 3.526(17) no . 3_655
C12 O6 3.638(17) no . 3_655
C12 C18 3.523(18) no . 3_655
C13 S8 3.394(13) no . 3_555
C14 S4 3.550(13) no . .
C15 S6 3.639(13) no . .
C16 O6 3.581(16) no . 2_645
C16 C1 3.53(2) no . 3_656
C17 O6 3.522(16) no . 2_645
C18 O3 3.662(15) no . 2_655
C18 C12 3.523(18) no . 3_655
S1 H3 2.9792 no . .
S1 H4 3.6081 no . .
S2 H1 2.9140 no . .
S2 H2 3.5572 no . .
S7 H7 3.1372 no . .
S7 H8 3.5345 no . .
S8 H5 3.0985 no . .
S8 H6 3.5099 no . .
S9 H11 2.8948 no . .
S9 H12 3.6078 no . .
S10 H9 2.8925 no . .
S10 H10 3.6198 no . .
O7 H19A 2.5572 no . .
O7 H19B 2.5719 no . .
O7 H19C 3.2027 no . .
C3 H1 3.1259 no . .
C3 H2 3.5514 no . .
C3 H3 3.1846 no . .
C4 H1 3.3557 no . .
C4 H3 2.9905 no . .
C4 H4 3.5981 no . .
C7 H5 3.1008 no . .
C7 H6 3.5055 no . .
C7 H7 3.5197 no . .
C8 H5 3.3830 no . .
C8 H7 3.2581 no . .
C8 H8 3.5061 no . .
C13 H9 3.0255 no . .
C13 H10 3.6335 no . .
C13 H11 3.2948 no . .
C14 H9 3.2270 no . .
C14 H11 3.1192 no . .
C14 H12 3.6654 no . .
C19 H7A 2.5802 no . .
H1 H3 2.7014 no . .
H1 H4 2.1659 no . .
H2 H3 2.1708 no . .
H2 H4 2.1531 no . .
H5 H7 2.5901 no . .
H5 H8 1.9520 no . .
H6 H7 1.9558 no . .
H6 H8 2.1822 no . .
H9 H11 2.7485 no . .
H9 H12 2.2689 no . .
H10 H11 2.2712 no . .
H10 H12 2.1863 no . .
H19A H20A 2.8206 no . .
H19A H20B 2.3483 no . .
H19A H7A 2.8808 no . .
H19B H20A 2.3374 no . .
H19B H20B 2.8205 no . .
H19B H7A 2.4675 no . .
H19C H20A 2.3455 no . .
H19C H20B 2.3345 no . .
H19C H7A 3.4377 no . .
H20A H7A 2.1500 no . .
H20B H7A 2.6337 no . .
Fe1 H4 3.5195 no . 2_645
Fe1 H8 3.6393 no . 3_555
S1 H5 3.2276 no . 3_556
S2 H1 2.9210 no . 4_554
S2 H9 2.8399 no . .
S7 H3 3.2705 no . 3_556
S7 H7 3.5578 no . 4_555
S7 H9 3.3437 no . 3_556
S7 H10 3.4556 no . 3_556
S9 H7 3.1616 no . 2_545
S10 H1 3.3776 no . 4_554
O1 H1 2.9809 no . 3_656
O1 H2 3.1160 no . 3_656
O1 H4 2.6853 no . 2_645
O2 H6 3.1290 no . 2_545
O2 H7 3.4995 no . 2_545
O2 H8 3.3336 no . 3_555
O2 H10 2.9858 no . .
O2 H11 3.0486 no . .
O2 H12 3.6907 no . .
O3 H1 2.7727 no . 3_656
O3 H2 3.5524 no . 3_656
O3 H4 2.8757 no . 3_656
O3 H12 2.6035 no . 2_645
O4 H4 3.6368 no . 3_656
O4 H6 2.8336 no . 2_545
O4 H7 2.6245 no . 2_545
O4 H8 3.2611 no . 2_545
O4 H10 3.1411 no . .
O4 H20A 3.6718 no . .
O5 H1 3.6998 no . 3_656
O5 H2 2.4682 no . 3_656
O5 H5 3.6180 no . 1_655
O5 H11 3.2088 no . 3_655
O5 H12 3.1261 no . 3_655
O5 H20A 3.5919 no . .
O6 H5 2.9170 no . 1_655
O6 H6 2.7437 no . 1_655
O6 H7 3.4614 no . 1_655
O6 H8 2.6215 no . 1_655
O6 H11 2.8433 no . 3_655
O6 H12 3.5668 no . 3_655
C1 H5 3.2687 no . 3_556
C2 H5 3.5077 no . 3_556
C2 H9 3.2519 no . .
C2 H19A 3.3415 no . .
C2 H19C 3.6711 no . .
C2 H20B 3.5903 no . .
C4 H9 3.3140 no . .
C9 H3 3.4289 no . 3_556
C10 H11 3.2579 no . 3_555
C11 H3 3.5209 no . .
C12 H8 3.2499 no . 3_555
C16 H1 2.9944 no . 3_656
C16 H2 3.2671 no . 3_656
C16 H4 3.1582 no . 3_656
C16 H6 3.6411 no . 2_545
C16 H12 3.5270 no . 2_645
C17 H4 3.5708 no . 3_656
C17 H6 2.8678 no . 2_545
C17 H7 3.2593 no . 2_545
C17 H10 3.3799 no . .
C18 H2 3.4357 no . 3_656
C18 H5 3.6316 no . 1_655
C18 H8 3.5764 no . 1_655
C18 H11 3.0016 no . 3_655
C18 H12 3.6360 no . .
C18 H12 3.1484 no . 3_655
C19 H3 3.4786 no . .
C19 H4 3.3005 no . .
C20 H4 3.5469 no . .
Li1 H2 3.5522 no . 3_656
H1 S2 2.9210 no . 4_555
H1 S10 3.3776 no . 4_555
H1 O1 2.9809 no . 3_656
H1 O3 2.7727 no . 3_656
H1 O5 3.6998 no . 3_656
H1 C16 2.9944 no . 3_656
H2 O1 3.1160 no . 3_656
H2 O3 3.5524 no . 3_656
H2 O5 2.4682 no . 3_656
H2 C16 3.2671 no . 3_656
H2 C18 3.4357 no . 3_656
H2 Li1 3.5522 no . 3_656
H2 H5 2.8616 no . 3_556
H2 H19A 3.3644 no . .
H3 S7 3.2705 no . 3_556
H3 C9 3.4289 no . 3_556
H3 C11 3.5209 no . .
H3 C19 3.4786 no . .
H3 H5 2.8235 no . 3_556
H3 H6 3.5719 no . 3_556
H3 H9 2.7057 no . .
H3 H10 3.4722 no . .
H3 H19A 3.1480 no . .
H3 H19C 3.0699 no . .
H3 H20B 3.3613 no . .
H4 Fe1 3.5195 no . 2_655
H4 O1 2.6853 no . 2_655
H4 O3 2.8757 no . 3_656
H4 O4 3.6368 no . 3_656
H4 C16 3.1582 no . 3_656
H4 C17 3.5708 no . 3_656
H4 C19 3.3005 no . .
H4 C20 3.5469 no . .
H4 H9 3.6965 no . .
H4 H19A 2.6868 no . .
H4 H19C 3.3369 no . .
H4 H20B 2.9822 no . .
H5 S1 3.2276 no . 3_556
H5 O5 3.6180 no . 1_455
H5 O6 2.9170 no . 1_455
H5 C1 3.2687 no . 3_556
H5 C2 3.5077 no . 3_556
H5 C18 3.6316 no . 1_455
H5 H2 2.8616 no . 3_556
H5 H3 2.8235 no . 3_556
H5 H11 3.4160 no . 3_555
H6 O2 3.1290 no . 2_555
H6 O4 2.8336 no . 2_555
H6 O6 2.7437 no . 1_455
H6 C16 3.6411 no . 2_555
H6 C17 2.8678 no . 2_555
H6 H3 3.5719 no . 3_556
H7 S7 3.5578 no . 4_554
H7 S9 3.1616 no . 2_555
H7 O2 3.4995 no . 2_555
H7 O4 2.6245 no . 2_555
H7 O6 3.4614 no . 1_455
H7 C17 3.2593 no . 2_555
H7 H10 3.2720 no . 2_555
H8 Fe1 3.6393 no . 3_555
H8 O2 3.3336 no . 3_555
H8 O4 3.2611 no . 2_555
H8 O6 2.6215 no . 1_455
H8 C12 3.2499 no . 3_555
H8 C18 3.5764 no . 1_455
H8 H11 2.3312 no . 3_555
H9 S2 2.8399 no . .
H9 S7 3.3437 no . 3_556
H9 C2 3.2519 no . .
H9 C4 3.3140 no . .
H9 H3 2.7057 no . .
H9 H4 3.6965 no . .
H10 S7 3.4556 no . 3_556
H10 O2 2.9858 no . .
H10 O4 3.1411 no . .
H10 C17 3.3799 no . .
H10 H3 3.4722 no . .
H10 H7 3.2720 no . 2_545
H10 H20B 3.4437 no . .
H11 O2 3.0486 no . .
H11 O5 3.2088 no . 3_655
H11 O6 2.8433 no . 3_655
H11 C10 3.2579 no . 3_555
H11 C18 3.0016 no . 3_655
H11 H5 3.4160 no . 3_555
H11 H8 2.3312 no . 3_555
H12 O2 3.6907 no . .
H12 O3 2.6035 no . 2_655
H12 O5 3.1261 no . 3_655
H12 O6 3.5668 no . 3_655
H12 C16 3.5270 no . 2_655
H12 C18 3.6360 no . .
H12 C18 3.1484 no . 3_655
H12 H20B 3.1643 no . .
H19A C2 3.3415 no . .
H19A H2 3.3644 no . .
H19A H3 3.1480 no . .
H19A H4 2.6868 no . .
H19C C2 3.6711 no . .
H19C H3 3.0699 no . .
H19C H4 3.3369 no . .
H20A O4 3.6718 no . .
H20A O5 3.5919 no . .
H20B C2 3.5903 no . .
H20B H3 3.3613 no . .
H20B H4 2.9822 no . .
H20B H10 3.4437 no . .
H20B H12 3.1643 no . .

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O7 H7A S7 . . 1_655 3.20(3) 0.820 2.733 118.3 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
