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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1445135'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-03-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        Fe3Li2O
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H74 Cl0 Fe3 Li2 N6 O7 Si0'
_chemical_formula_weight         956.50

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3033(10)
_cell_length_b                   12.0629(11)
_cell_length_c                   20.8248(19)
_cell_angle_alpha                88.506(7)
_cell_angle_beta                 87.880(6)
_cell_angle_gamma                63.340(5)
_cell_volume                     2535.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3688
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      24.58

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8413
_exptl_absorpt_correction_T_max  0.9158
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14367
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8820
_reflns_number_gt                6473
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0262P)²+12.8673P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8820
_refine_ls_number_parameters     570
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1657
_refine_ls_wR_factor_gt          0.1570
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.007
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.44290(7) 0.69102(7) 0.16199(4) 0.02639(19) Uani 1 1 d . . .
Fe2 Fe 0.34250(7) 0.91686(7) 0.27753(4) 0.02628(19) Uani 1 1 d . . .
Fe3 Fe 0.47181(7) 0.60910(7) 0.32276(4) 0.0296(2) Uani 1 1 d . . .
O1 O 0.6463(3) 0.6320(3) 0.17783(18) 0.0323(8) Uani 1 1 d . . .
O5 O 0.6310(4) 0.6538(3) 0.33503(18) 0.0355(9) Uani 1 1 d . . .
O2 O 0.2323(3) 0.7665(3) 0.16408(18) 0.0341(9) Uani 1 1 d . . .
O4 O 0.5287(3) 0.9034(3) 0.24495(17) 0.0298(8) Uani 1 1 d . . .
O3 O 0.1722(4) 0.8947(4) 0.30541(19) 0.0382(9) Uani 1 1 d . . .
O6 O 0.3036(4) 0.5899(4) 0.29562(19) 0.0397(10) Uani 1 1 d . . .
N4 N 0.2592(4) 1.0741(4) 0.2182(2) 0.0283(10) Uani 1 1 d . . .
N5 N 0.4318(5) 0.6373(4) 0.4213(2) 0.0397(12) Uani 1 1 d . . .
C45 C 0.4320(8) 0.7120(7) 0.5297(3) 0.064(2) Uani 1 1 d . . .
H45A H 0.3410 0.7730 0.5292 0.096 Uiso 1 1 calc R . .
H45B H 0.4825 0.7440 0.5523 0.096 Uiso 1 1 calc R . .
H45C H 0.4383 0.6381 0.5510 0.096 Uiso 1 1 calc R . .
N3 N 0.3277(4) 0.9956(4) 0.3666(2) 0.0355(11) Uani 1 1 d . . .
N1 N 0.4997(5) 0.5171(4) 0.1212(2) 0.0357(11) Uani 1 1 d . . .
N2 N 0.4235(4) 0.7999(4) 0.0801(2) 0.0302(10) Uani 1 1 d . . .
N6 N 0.5797(5) 0.4170(4) 0.3129(2) 0.0379(11) Uani 1 1 d . . .
C16 C 0.3178(5) 0.8909(5) 0.0585(3) 0.0317(12) Uani 1 1 d . . .
C36 C 0.4565(5) 1.0639(5) 0.1664(3) 0.0349(13) Uani 1 1 d . . .
H36A H 0.4866 1.1010 0.1345 0.042 Uiso 1 1 calc R . .
C44 C 0.6577(5) 0.6967(5) 0.3872(3) 0.0340(13) Uani 1 1 d . . .
C35 C 0.2367(6) 1.2234(6) 0.1320(3) 0.0482(16) Uani 1 1 d . . .
H35A H 0.1802 1.2026 0.1068 0.072 Uiso 1 1 calc R . .
H35B H 0.2963 1.2401 0.1039 0.072 Uiso 1 1 calc R . .
H35C H 0.1836 1.2957 0.1570 0.072 Uiso 1 1 calc R . .
C6 C 0.7429(5) 0.5213(5) 0.1712(3) 0.0337(13) Uani 1 1 d . . .
C15 C 0.1514(5) 0.8610(5) 0.1322(3) 0.0356(13) Uani 1 1 d . . .
C4 C 0.6156(6) 0.4215(5) 0.1214(3) 0.0399(14) Uani 1 1 d . . .
C14 C 0.1867(6) 0.9205(5) 0.0827(3) 0.0385(14) Uani 1 1 d . . .
H14A H 0.1177 0.9869 0.0629 0.046 Uiso 1 1 calc R . .
C34 C 0.5519(5) 0.9656(5) 0.1986(3) 0.0292(12) Uani 1 1 d . . .
C13 C 0.3244(7) 0.9747(6) 0.0042(3) 0.0487(16) Uani 1 1 d . . .
H13A H 0.3656 0.9257 -0.0332 0.073 Uiso 1 1 calc R . .
H13B H 0.3753 1.0157 0.0170 0.073 Uiso 1 1 calc R . .
H13C H 0.2364 1.0355 -0.0056 0.073 Uiso 1 1 calc R . .
C25 C 0.2494(7) 1.0008(6) 0.4155(3) 0.0458(15) Uani 1 1 d . . .
C43 C 0.5934(6) 0.7088(6) 0.4452(3) 0.0451(15) Uani 1 1 d . . .
H43A H 0.6241 0.7386 0.4782 0.054 Uiso 1 1 calc R . .
C3 C 0.8721(5) 0.5072(6) 0.1961(3) 0.0449(15) Uani 1 1 d . . .
H3A H 0.8988 0.5625 0.1729 0.067 Uiso 1 1 calc R . .
H3B H 0.9386 0.4232 0.1902 0.067 Uiso 1 1 calc R . .
H3C H 0.8617 0.5268 0.2409 0.067 Uiso 1 1 calc R . .
C2 C 0.7315(6) 0.4237(5) 0.1461(3) 0.0427(15) Uani 1 1 d . . .
H2A H 0.8084 0.3490 0.1446 0.051 Uiso 1 1 calc R . .
C12 C 0.5515(6) 0.7763(6) 0.0481(3) 0.0419(14) Uani 1 1 d . . .
H12A H 0.5433 0.7766 0.0024 0.063 Uiso 1 1 calc R . .
H12B H 0.6185 0.6969 0.0617 0.063 Uiso 1 1 calc R . .
H12C H 0.5757 0.8398 0.0594 0.063 Uiso 1 1 calc R . .
C55 C 0.6340(7) 0.2042(6) 0.2825(4) 0.0607(19) Uani 1 1 d . . .
H55A H 0.7037 0.1965 0.2524 0.091 Uiso 1 1 calc R . .
H55B H 0.5877 0.1610 0.2666 0.091 Uiso 1 1 calc R . .
H55C H 0.6711 0.1691 0.3231 0.091 Uiso 1 1 calc R . .
C33 C 0.3154(6) 1.1160(5) 0.1764(3) 0.0319(12) Uani 1 1 d . . .
C54 C 0.5390(7) 0.3392(6) 0.2907(3) 0.0463(16) Uani 1 1 d . . .
C1 C 0.6361(8) 0.2980(6) 0.0943(4) 0.066(2) Uani 1 1 d . . .
H1A H 0.5723 0.2744 0.1139 0.098 Uiso 1 1 calc R . .
H1B H 0.7238 0.2356 0.1034 0.098 Uiso 1 1 calc R . .
H1C H 0.6250 0.3060 0.0487 0.098 Uiso 1 1 calc R . .
C42 C 0.3220(7) 0.6130(7) 0.4462(3) 0.0545(18) Uani 1 1 d . . .
H42A H 0.3491 0.5615 0.4840 0.082 Uiso 1 1 calc R . .
H42B H 0.2983 0.5714 0.4140 0.082 Uiso 1 1 calc R . .
H42C H 0.2470 0.6901 0.4567 0.082 Uiso 1 1 calc R . .
C23 C 0.2657(9) 1.0477(8) 0.4790(3) 0.074(2) Uani 1 1 d . . .
H23A H 0.3570 1.0056 0.4906 0.112 Uiso 1 1 calc R . .
H23B H 0.2120 1.0323 0.5113 0.112 Uiso 1 1 calc R . .
H23C H 0.2387 1.1353 0.4757 0.112 Uiso 1 1 calc R . .
C32 C 0.1124(5) 1.1401(6) 0.2255(3) 0.0485(16) Uani 1 1 d . . .
H32A H 0.0858 1.2243 0.2378 0.073 Uiso 1 1 calc R . .
H32B H 0.0832 1.0993 0.2579 0.073 Uiso 1 1 calc R . .
H32C H 0.0736 1.1394 0.1853 0.073 Uiso 1 1 calc R . .
C22 C 0.1480(7) 0.9632(7) 0.4127(3) 0.059(2) Uani 1 1 d . . .
H22A H 0.0981 0.9720 0.4504 0.071 Uiso 1 1 calc R . .
C11 C 0.0091(6) 0.9079(7) 0.1509(3) 0.0535(17) Uani 1 1 d . . .
H11A H -0.0167 0.8428 0.1465 0.080 Uiso 1 1 calc R . .
H11B H -0.0432 0.9764 0.1234 0.080 Uiso 1 1 calc R . .
H11C H -0.0046 0.9347 0.1947 0.080 Uiso 1 1 calc R . .
C31 C 0.6962(5) 0.9213(6) 0.1804(3) 0.0430(15) Uani 1 1 d . . .
H31A H 0.7442 0.9191 0.2179 0.065 Uiso 1 1 calc R . .
H31B H 0.7052 0.9770 0.1491 0.065 Uiso 1 1 calc R . .
H31C H 0.7312 0.8396 0.1627 0.065 Uiso 1 1 calc R . .
C41 C 0.4857(6) 0.6820(6) 0.4620(3) 0.0434(15) Uani 1 1 d . . .
C53 C 0.7198(6) 0.3671(6) 0.3287(3) 0.0481(16) Uani 1 1 d . . .
H53A H 0.7430 0.2972 0.3573 0.072 Uiso 1 1 calc R . .
H53B H 0.7346 0.4301 0.3491 0.072 Uiso 1 1 calc R . .
H53C H 0.7736 0.3415 0.2900 0.072 Uiso 1 1 calc R . .
C24 C 0.4254(6) 1.0442(6) 0.3749(3) 0.0492(16) Uani 1 1 d . . .
H24A H 0.3824 1.1240 0.3949 0.074 Uiso 1 1 calc R . .
H24B H 0.4619 1.0521 0.3337 0.074 Uiso 1 1 calc R . .
H24C H 0.4951 0.9881 0.4016 0.074 Uiso 1 1 calc R . .
C52 C 0.4047(7) 0.3749(6) 0.2743(3) 0.0519(17) Uani 1 1 d . . .
H52A H 0.3865 0.3114 0.2607 0.062 Uiso 1 1 calc R . .
C5 C 0.3922(7) 0.5024(7) 0.0919(4) 0.0576(19) Uani 1 1 d . . .
H5A H 0.4149 0.4803 0.0476 0.086 Uiso 1 1 calc R . .
H5B H 0.3124 0.5790 0.0946 0.086 Uiso 1 1 calc R . .
H5C H 0.3787 0.4381 0.1141 0.086 Uiso 1 1 calc R . .
C21 C 0.1136(6) 0.9154(6) 0.3616(3) 0.0491(17) Uani 1 1 d . . .
C51 C 0.3010(6) 0.4893(6) 0.2762(3) 0.0455(15) Uani 1 1 d . . .
C46 C 0.7672(6) 0.7359(6) 0.3768(3) 0.0497(16) Uani 1 1 d . . .
H46A H 0.8463 0.6667 0.3615 0.075 Uiso 1 1 calc R . .
H46B H 0.7840 0.7638 0.4166 0.075 Uiso 1 1 calc R . .
H46C H 0.7404 0.8021 0.3456 0.075 Uiso 1 1 calc R . .
C26 C 0.0027(8) 0.8771(9) 0.3683(4) 0.083(3) Uani 1 1 d . . .
H26A H 0.0352 0.7923 0.3555 0.125 Uiso 1 1 calc R . .
H26B H -0.0687 0.9294 0.3414 0.125 Uiso 1 1 calc R . .
H26C H -0.0286 0.8855 0.4123 0.125 Uiso 1 1 calc R . .
C56 C 0.1658(7) 0.5131(7) 0.2525(4) 0.070(2) Uani 1 1 d . . .
H56A H 0.0979 0.5698 0.2808 0.105 Uiso 1 1 calc R . .
H56B H 0.1597 0.4363 0.2518 0.105 Uiso 1 1 calc R . .
H56C H 0.1545 0.5482 0.2099 0.105 Uiso 1 1 calc R . .
C72 C 0.0510(9) 0.7116(10) 0.0031(4) 0.090(3) Uani 1 1 d . . .
H72A H 0.0519 0.7775 0.0276 0.135 Uiso 1 1 calc R . .
H72B H 0.0023 0.7452 -0.0353 0.135 Uiso 1 1 calc R . .
H72C H 0.1403 0.6534 -0.0083 0.135 Uiso 1 1 calc R . .
C75 C 1.0023(9) 0.4592(8) 0.4739(4) 0.080(3) Uani 1 1 d U . .
H75A H 1.0073 0.3847 0.4951 0.096 Uiso 1 1 d R A .
H75B H 0.9157 0.4994 0.4550 0.096 Uiso 1 1 d R . .
C74 C 1.0929(11) 0.4168(11) 0.4221(6) 0.086(4) Uani 0.810(14) 1 d PU A 1
H74A H 1.1811 0.3687 0.4384 0.104 Uiso 0.810(14) 1 calc PR A 1
H74B H 1.0923 0.4877 0.3987 0.104 Uiso 0.810(14) 1 calc PR A 1
C74' C 0.936(4) 0.390(5) 0.4739(11) 0.092(9) Uani 0.190(14) 1 d PU A 2
H74C H 0.8407 0.4357 0.4701 0.110 Uiso 0.190(14) 1 calc PR A 2
H74D H 0.9612 0.3246 0.5063 0.110 Uiso 0.190(14) 1 calc PRD A 2
C73 C 1.0618(10) 0.3339(9) 0.3740(5) 0.105(3) Uani 1 1 d U . .
H73A H 1.1270 0.3074 0.3396 0.157 Uiso 1 1 calc R A 1
H73B H 0.9755 0.3816 0.3568 0.157 Uiso 1 1 calc R A 1
H73C H 1.0640 0.2627 0.3966 0.157 Uiso 1 1 calc RD A 1
C71 C -0.0123(14) 0.6482(11) 0.0416(6) 0.124(4) Uani 1 1 d . . .
H71A H 0.0458 0.6060 0.0768 0.149 Uiso 1 1 calc R . .
H71B H -0.0931 0.7120 0.0606 0.149 Uiso 1 1 calc R . .
C70 C -0.0472(14) 0.5571(10) 0.0120(8) 0.157(6) Uani 1 1 d D . .
H70A H -0.1011 0.5386 0.0437 0.189 Uiso 1 1 calc R . .
H70B H -0.1045 0.5999 -0.0233 0.189 Uiso 1 1 calc R . .
O00 O 0.4179(3) 0.7395(3) 0.25391(16) 0.0246(7) Uani 1 1 d . . .
Li01 Li 0.5972(8) 0.7289(8) 0.2532(4) 0.031(2) Uani 1 1 d . . .
Li02 Li 0.2383(9) 0.7487(9) 0.2550(5) 0.037(2) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O00 1.989(3) . ?
Fe1 N2 2.081(4) . ?
Fe1 N1 2.093(4) . ?
Fe1 O1 2.115(3) . ?
Fe1 O2 2.132(3) . ?
Fe1 Li02 2.806(9) . ?
Fe1 Li01 2.805(9) . ?
Fe2 O00 1.984(3) . ?
Fe2 N3 2.074(5) . ?
Fe2 N4 2.091(4) . ?
Fe2 O3 2.118(3) . ?
Fe2 O4 2.124(3) . ?
Fe2 Li01 2.789(9) . ?
Fe2 Li02 2.821(9) . ?
Fe3 O00 1.997(3) . ?
Fe3 N5 2.088(5) . ?
Fe3 N6 2.091(5) . ?
Fe3 O6 2.115(4) . ?
Fe3 O5 2.123(4) . ?
Fe3 Li01 2.788(9) . ?
Fe3 Li02 2.821(10) . ?
O1 C6 1.298(6) . ?
O1 Li01 1.895(10) . ?
O5 C44 1.317(6) . ?
O5 Li01 1.878(10) . ?
O2 C15 1.283(7) . ?
O2 Li02 1.899(11) . ?
O4 C34 1.297(6) . ?
O4 Li01 1.894(9) . ?
O3 C21 1.296(7) . ?
O3 Li02 1.903(10) . ?
O6 C51 1.301(7) . ?
O6 Li02 1.904(10) . ?
N4 C33 1.281(7) . ?
N4 C32 1.487(6) . ?
N5 C41 1.319(8) . ?
N5 C42 1.472(7) . ?
C45 C41 1.501(9) . ?
N3 C25 1.307(7) . ?
N3 C24 1.481(7) . ?
N1 C4 1.300(7) . ?
N1 C5 1.462(7) . ?
N2 C16 1.293(7) . ?
N2 C12 1.478(7) . ?
N6 C54 1.315(7) . ?
N6 C53 1.467(7) . ?
C16 C14 1.433(8) . ?
C16 C13 1.520(8) . ?
C36 C34 1.372(8) . ?
C36 C33 1.436(8) . ?
C44 C43 1.362(8) . ?
C44 C46 1.517(8) . ?
C35 C33 1.514(8) . ?
C6 C2 1.361(8) . ?
C6 C3 1.502(8) . ?
C15 C14 1.388(8) . ?
C15 C11 1.486(7) . ?
C4 C2 1.435(8) . ?
C4 C1 1.522(8) . ?
C34 C31 1.508(7) . ?
C25 C22 1.413(9) . ?
C25 C23 1.502(9) . ?
C43 C41 1.423(9) . ?
C55 C54 1.505(9) . ?
C54 C52 1.431(9) . ?
C22 C21 1.371(9) . ?
C52 C51 1.352(9) . ?
C21 C26 1.519(9) . ?
C51 C56 1.523(9) . ?
C72 C71 1.469(13) . ?
C75 C74' 1.35(5) . ?
C75 C74 1.397(13) . ?
C75 C75 1.468(16) 2_766 ?
C74 C73 1.587(14) . ?
C74' C73 2.408(13) . ?
C71 C70 1.480(16) . ?
C70 C70 1.400(16) 2_565 ?
O00 Li01 1.973(9) . ?
O00 Li02 1.981(9) . ?

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
O00 Fe1 N2 129.18(15) . . ?
O00 Fe1 N1 129.79(17) . . ?
N2 Fe1 N1 101.02(18) . . ?
O00 Fe1 O1 84.73(14) . . ?
N2 Fe1 O1 98.89(16) . . ?
N1 Fe1 O1 86.70(16) . . ?
O00 Fe1 O2 84.22(14) . . ?
N2 Fe1 O2 86.63(15) . . ?
N1 Fe1 O2 101.90(16) . . ?
O1 Fe1 O2 168.78(14) . . ?
O00 Fe1 Li02 44.9(2) . . ?
N2 Fe1 Li02 122.6(2) . . ?
N1 Fe1 Li02 112.2(2) . . ?
O1 Fe1 Li02 127.4(2) . . ?
O2 Fe1 Li02 42.6(2) . . ?
O00 Fe1 Li01 44.7(2) . . ?
N2 Fe1 Li01 111.3(2) . . ?
N1 Fe1 Li01 121.7(2) . . ?
O1 Fe1 Li01 42.5(2) . . ?
O2 Fe1 Li01 126.4(2) . . ?
Li02 Fe1 Li01 89.6(3) . . ?
O00 Fe2 N3 129.54(16) . . ?
O00 Fe2 N4 128.84(16) . . ?
N3 Fe2 N4 101.62(17) . . ?
O00 Fe2 O3 84.31(14) . . ?
N3 Fe2 O3 87.24(17) . . ?
N4 Fe2 O3 100.83(16) . . ?
O00 Fe2 O4 84.95(13) . . ?
N3 Fe2 O4 99.57(16) . . ?
N4 Fe2 O4 86.03(15) . . ?
O3 Fe2 O4 169.26(14) . . ?
O00 Fe2 Li01 45.03(19) . . ?
N3 Fe2 Li01 111.3(2) . . ?
N4 Fe2 Li01 121.5(2) . . ?
O3 Fe2 Li01 127.0(2) . . ?
O4 Fe2 Li01 42.7(2) . . ?
O00 Fe2 Li02 44.6(2) . . ?
N3 Fe2 Li02 122.5(2) . . ?
N4 Fe2 Li02 111.8(2) . . ?
O3 Fe2 Li02 42.4(2) . . ?
O4 Fe2 Li02 127.3(2) . . ?
Li01 Fe2 Li02 89.7(3) . . ?
O00 Fe3 N5 126.74(17) . . ?
O00 Fe3 N6 128.17(16) . . ?
N5 Fe3 N6 105.09(19) . . ?
O00 Fe3 O6 84.21(14) . . ?
N5 Fe3 O6 100.10(17) . . ?
N6 Fe3 O6 87.26(17) . . ?
O00 Fe3 O5 84.64(14) . . ?
N5 Fe3 O5 87.13(17) . . ?
N6 Fe3 O5 99.15(17) . . ?
O6 Fe3 O5 168.83(15) . . ?
O00 Fe3 Li01 45.0(2) . . ?
N5 Fe3 Li01 121.0(2) . . ?
N6 Fe3 Li01 110.1(2) . . ?
O6 Fe3 Li01 126.8(2) . . ?
O5 Fe3 Li01 42.3(2) . . ?
O00 Fe3 Li02 44.6(2) . . ?
N5 Fe3 Li02 109.6(2) . . ?
N6 Fe3 Li02 122.1(2) . . ?
O6 Fe3 Li02 42.4(2) . . ?
O5 Fe3 Li02 127.0(2) . . ?
Li01 Fe3 Li02 89.7(3) . . ?
C6 O1 Li01 126.7(4) . . ?
C6 O1 Fe1 127.8(3) . . ?
Li01 O1 Fe1 88.6(3) . . ?
C44 O5 Li01 127.3(4) . . ?
C44 O5 Fe3 127.0(3) . . ?
Li01 O5 Fe3 88.1(3) . . ?
C15 O2 Li02 126.4(5) . . ?
C15 O2 Fe1 126.7(3) . . ?
Li02 O2 Fe1 88.0(3) . . ?
C34 O4 Li01 127.6(4) . . ?
C34 O4 Fe2 127.7(3) . . ?
Li01 O4 Fe2 87.7(3) . . ?
C21 O3 Li02 129.2(5) . . ?
C21 O3 Fe2 127.0(4) . . ?
Li02 O3 Fe2 88.9(3) . . ?
C51 O6 Li02 129.1(5) . . ?
C51 O6 Fe3 126.9(4) . . ?
Li02 O6 Fe3 89.0(3) . . ?
C33 N4 C32 117.9(5) . . ?
C33 N4 Fe2 129.5(4) . . ?
C32 N4 Fe2 112.5(3) . . ?
C41 N5 C42 117.1(5) . . ?
C41 N5 Fe3 128.1(4) . . ?
C42 N5 Fe3 114.6(4) . . ?
C25 N3 C24 118.2(5) . . ?
C25 N3 Fe2 128.2(4) . . ?
C24 N3 Fe2 113.5(4) . . ?
C4 N1 C5 117.5(5) . . ?
C4 N1 Fe1 128.0(4) . . ?
C5 N1 Fe1 114.4(4) . . ?
C16 N2 C12 117.6(5) . . ?
C16 N2 Fe1 128.4(4) . . ?
C12 N2 Fe1 113.6(3) . . ?
C54 N6 C53 117.6(5) . . ?
C54 N6 Fe3 127.9(4) . . ?
C53 N6 Fe3 114.4(4) . . ?
N2 C16 C14 123.7(5) . . ?
N2 C16 C13 121.6(5) . . ?
C14 C16 C13 114.7(5) . . ?
C34 C36 C33 127.5(5) . . ?
O5 C44 C43 124.8(5) . . ?
O5 C44 C46 113.3(5) . . ?
C43 C44 C46 121.9(5) . . ?
O1 C6 C2 124.6(5) . . ?
O1 C6 C3 113.9(5) . . ?
C2 C6 C3 121.4(5) . . ?
O2 C15 C14 125.4(5) . . ?
O2 C15 C11 115.8(5) . . ?
C14 C15 C11 118.8(5) . . ?
N1 C4 C2 123.7(5) . . ?
N1 C4 C1 120.7(6) . . ?
C2 C4 C1 115.6(5) . . ?
C15 C14 C16 127.2(5) . . ?
O4 C34 C36 124.9(5) . . ?
O4 C34 C31 114.9(5) . . ?
C36 C34 C31 120.2(5) . . ?
N3 C25 C22 123.5(6) . . ?
N3 C25 C23 119.9(6) . . ?
C22 C25 C23 116.5(6) . . ?
C44 C43 C41 128.8(6) . . ?
C6 C2 C4 128.2(5) . . ?
N4 C33 C36 123.4(5) . . ?
N4 C33 C35 122.0(5) . . ?
C36 C33 C35 114.5(5) . . ?
N6 C54 C52 123.4(6) . . ?
N6 C54 C55 120.5(6) . . ?
C52 C54 C55 116.1(6) . . ?
C21 C22 C25 128.5(6) . . ?
N5 C41 C43 123.5(6) . . ?
N5 C41 C45 120.8(6) . . ?
C43 C41 C45 115.7(6) . . ?
C51 C52 C54 128.1(6) . . ?
O3 C21 C22 124.9(6) . . ?
O3 C21 C26 114.2(6) . . ?
C22 C21 C26 120.9(6) . . ?
O6 C51 C52 126.0(6) . . ?
O6 C51 C56 112.6(6) . . ?
C52 C51 C56 121.4(6) . . ?
C74' C75 C74 105.3(11) . . ?
C74' C75 C75 125.4(13) . 2_766 ?
C74 C75 C75 128.0(13) . 2_766 ?
C75 C74 C73 113.1(10) . . ?
C75 C74' C73 77.5(12) . . ?
C74 C73 C74' 62.4(13) . . ?
C70 C71 C72 120.7(11) . . ?
C70 C70 C71 123.3(18) 2_565 . ?
Li01 O00 Li02 179.5(4) . . ?
Li01 O00 Fe2 89.6(3) . . ?
Li02 O00 Fe2 90.7(3) . . ?
Li01 O00 Fe1 90.1(3) . . ?
Li02 O00 Fe1 90.0(3) . . ?
Fe2 O00 Fe1 120.24(17) . . ?
Li01 O00 Fe3 89.2(3) . . ?
Li02 O00 Fe3 90.3(3) . . ?
Fe2 O00 Fe3 119.77(17) . . ?
Fe1 O00 Fe3 119.97(16) . . ?
O5 Li01 O4 119.9(5) . . ?
O5 Li01 O1 121.0(5) . . ?
O4 Li01 O1 118.8(5) . . ?
O5 Li01 O00 92.2(4) . . ?
O4 Li01 O00 91.7(4) . . ?
O1 Li01 O00 91.3(4) . . ?
O5 Li01 Fe3 49.6(2) . . ?
O4 Li01 Fe3 124.3(4) . . ?
O1 Li01 Fe3 99.3(3) . . ?
O00 Li01 Fe3 45.7(2) . . ?
O5 Li01 Fe2 99.0(4) . . ?
O4 Li01 Fe2 49.5(2) . . ?
O1 Li01 Fe2 123.2(4) . . ?
O00 Li01 Fe2 45.3(2) . . ?
Fe3 Li01 Fe2 76.2(2) . . ?
O5 Li01 Fe1 124.3(4) . . ?
O4 Li01 Fe1 98.8(4) . . ?
O1 Li01 Fe1 48.9(2) . . ?
O00 Li01 Fe1 45.2(2) . . ?
Fe3 Li01 Fe1 76.2(2) . . ?
Fe2 Li01 Fe1 76.0(2) . . ?
O2 Li02 O6 121.5(5) . . ?
O2 Li02 O3 118.4(5) . . ?
O6 Li02 O3 120.1(6) . . ?
O2 Li02 O00 90.9(4) . . ?
O6 Li02 O00 90.4(4) . . ?
O3 Li02 O00 90.3(4) . . ?
O2 Li02 Fe1 49.4(2) . . ?
O6 Li02 Fe1 97.7(4) . . ?
O3 Li02 Fe1 122.8(4) . . ?
O00 Li02 Fe1 45.1(2) . . ?
O2 Li02 Fe3 124.1(4) . . ?
O6 Li02 Fe3 48.5(2) . . ?
O3 Li02 Fe3 97.7(4) . . ?
O00 Li02 Fe3 45.1(2) . . ?
Fe1 Li02 Fe3 75.7(2) . . ?
O2 Li02 Fe2 97.1(4) . . ?
O6 Li02 Fe2 122.5(4) . . ?
O3 Li02 Fe2 48.6(2) . . ?
O00 Li02 Fe2 44.7(2) . . ?
Fe1 Li02 Fe2 75.5(2) . . ?
Fe3 Li02 Fe2 75.2(2) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.097
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.139
