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

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

data_LiFeacac3
_database_code_depnum_ccdc_archive 'CCDC 1518386'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H21 Fe Li O6'
_chemical_formula_sum            'C15 H21 Fe Li O6'
_chemical_formula_weight         360.11

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

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   16.352(3)
_cell_length_b                   16.352(3)
_cell_length_c                   10.8897(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     2521.7(12)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5389
_cell_measurement_theta_min      4.0098
_cell_measurement_theta_max      30.1061

_exptl_crystal_description       block
_exptl_crystal_colour            'brown red'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    none
_exptl_crystal_F_000             1128
_exptl_absorpt_coefficient_mu    0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8300
_exptl_absorpt_correction_T_max  0.9217
_exptl_absorpt_process_details   
;
SADABS V2012/1 (Bruker AXS Inc.)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8441
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.43
_diffrn_reflns_theta_max         30.45
_reflns_number_total             841
_reflns_number_gt                737
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v.2016.1-0 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V.8.27 (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V.8.27 (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'

_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)+(0.0276P)²+2.6903P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       noref
_refine_ls_number_reflns         841
_refine_ls_number_parameters     39
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0634
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.0000 0.0000 0.5000 0.019(3) Uani 1 6 d S . .
Fe1 Fe 0.0000 0.0000 0.2500 0.0091(3) Uani 1 6 d S . .
O1 O 0.04321(15) 0.11299(16) 0.3689(2) 0.0134(5) Uani 1 1 d . . .
C1 C 0.0000 0.2069(3) 0.2500 0.0146(8) Uani 1 2 d S . .
H1 H 0.0000 0.2650 0.2500 0.017 Uiso 1 2 calc SR . .
C2 C 0.0714(2) 0.2555(2) 0.4602(3) 0.0179(7) Uani 1 1 d . . .
H2A H 0.0433 0.2219 0.5371 0.027 Uiso 1 1 calc R . .
H2B H 0.0534 0.3037 0.4467 0.027 Uiso 1 1 calc R . .
H2C H 0.1403 0.2857 0.4653 0.027 Uiso 1 1 calc R . .
C3 C 0.0360(2) 0.1862(2) 0.3547(3) 0.0126(6) 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
Li1 O1 2.155(2) . ?
Li1 O1 2.155(2) 20_556 ?
Li1 O1 2.155(2) 2 ?
Li1 O1 2.155(2) 3 ?
Li1 O1 2.155(2) 21_556 ?
Li1 O1 2.155(2) 19_556 ?
Li1 Fe1 2.7224(4) 19_556 ?
Fe1 O1 2.070(2) . ?
Fe1 O1 2.070(2) 5 ?
Fe1 O1 2.070(2) 3 ?
Fe1 O1 2.070(2) 6 ?
Fe1 O1 2.070(2) 2 ?
Fe1 O1 2.070(2) 4 ?
Fe1 Li1 2.7224(4) 4 ?
O1 C3 1.269(4) . ?
C1 C3 1.401(4) 6 ?
C1 C3 1.401(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.511(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?

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
O1 Li1 O1 99.09(9) . 20_556 ?
O1 Li1 O1 80.91(9) . 2 ?
O1 Li1 O1 180.00(11) 20_556 2 ?
O1 Li1 O1 80.92(9) . 3 ?
O1 Li1 O1 99.08(9) 20_556 3 ?
O1 Li1 O1 80.92(9) 2 3 ?
O1 Li1 O1 99.08(9) . 21_556 ?
O1 Li1 O1 80.92(9) 20_556 21_556 ?
O1 Li1 O1 99.08(9) 2 21_556 ?
O1 Li1 O1 180.00(9) 3 21_556 ?
O1 Li1 O1 180.0 . 19_556 ?
O1 Li1 O1 80.92(9) 20_556 19_556 ?
O1 Li1 O1 99.08(9) 2 19_556 ?
O1 Li1 O1 99.08(9) 3 19_556 ?
O1 Li1 O1 80.92(9) 21_556 19_556 ?
O1 Li1 Fe1 131.47(6) . 19_556 ?
O1 Li1 Fe1 48.53(6) 20_556 19_556 ?
O1 Li1 Fe1 131.47(6) 2 19_556 ?
O1 Li1 Fe1 131.47(6) 3 19_556 ?
O1 Li1 Fe1 48.53(6) 21_556 19_556 ?
O1 Li1 Fe1 48.53(6) 19_556 19_556 ?
O1 Fe1 O1 167.96(12) . 5 ?
O1 Fe1 O1 84.99(9) . 3 ?
O1 Fe1 O1 103.81(12) 5 3 ?
O1 Fe1 O1 87.58(12) . 6 ?
O1 Fe1 O1 84.99(9) 5 6 ?
O1 Fe1 O1 167.96(12) 3 6 ?
O1 Fe1 O1 84.99(9) . 2 ?
O1 Fe1 O1 87.58(12) 5 2 ?
O1 Fe1 O1 84.99(9) 3 2 ?
O1 Fe1 O1 103.81(12) 6 2 ?
O1 Fe1 O1 103.81(12) . 4 ?
O1 Fe1 O1 84.99(9) 5 4 ?
O1 Fe1 O1 87.58(12) 3 4 ?
O1 Fe1 O1 84.99(9) 6 4 ?
O1 Fe1 O1 167.96(12) 2 4 ?
O1 Fe1 Li1 128.73(6) . 4 ?
O1 Fe1 Li1 51.27(6) 5 4 ?
O1 Fe1 Li1 128.73(6) 3 4 ?
O1 Fe1 Li1 51.27(6) 6 4 ?
O1 Fe1 Li1 128.73(6) 2 4 ?
O1 Fe1 Li1 51.27(6) 4 4 ?
C3 O1 Fe1 127.9(2) . . ?
C3 O1 Li1 138.1(2) . . ?
Fe1 O1 Li1 80.21(8) . . ?
C3 C1 C3 126.2(4) 6 . ?
C3 C1 H1 116.9 6 . ?
C3 C1 H1 116.9 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C3 C1 125.2(3) . . ?
O1 C3 C2 115.7(3) . . ?
C1 C3 C2 119.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        30.45
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.057
####################################################################### 
# 
# 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_LiMgtbaoac3
_database_code_depnum_ccdc_archive 'CCDC 1518387'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H78 Li2 Mg2 O18'
_chemical_formula_sum            'C48 H78 Li2 Mg2 O18'
_chemical_formula_weight         1005.60

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'
Mg Mg 0.0486 0.0363 '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        '
_symmetry_space_group_name_Hall  '-P 1        '
_symmetry_int_tables_number      2

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

_cell_length_a                   11.556(5)
_cell_length_b                   12.211(5)
_cell_length_c                   12.471(5)
_cell_angle_alpha                103.660(5)
_cell_angle_beta                 106.731(5)
_cell_angle_gamma                111.403(5)
_cell_volume                     1449.6(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3393
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      23.42

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             540
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS  (Bruker-AXS, 2003)
;
_exptl_absorpt_correction_T_min  0.9732
_exptl_absorpt_correction_T_max  0.9875

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.30° ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22717
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         26.77
_reflns_number_total             6090
_reflns_number_gt                4226
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2003)'
_computing_cell_refinement       'SAINT Ver. 6.22  (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.22'
_computing_structure_solution    'SHELXTL Ver. 6.14 (Bruker-AXS, 2003)'
_computing_structure_refinement  'SHELXTL Ver. 6.14'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'

_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)+(0.0707P)²+0.2760P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6090
_refine_ls_number_parameters     324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1439
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.09427(6) 0.14604(6) 1.02038(6) 0.02016(18) Uani 1 1 d . . .
Li1 Li 0.1473(3) -0.0655(3) 0.9313(3) 0.0244(8) Uani 1 1 d . . .
O1 O 0.22841(14) 0.30745(13) 1.16933(13) 0.0239(3) Uani 1 1 d . . .
O2 O 0.25371(13) 0.10829(13) 1.03577(12) 0.0217(3) Uani 1 1 d . . .
O7 O 0.42936(14) 0.47078(13) 1.30876(13) 0.0257(3) Uani 1 1 d . . .
O5 O -0.06454(13) 0.18492(13) 1.00740(12) 0.0226(3) Uani 1 1 d . . .
O6 O 0.12051(14) 0.23164(13) 0.90251(13) 0.0242(3) Uani 1 1 d . . .
O9 O 0.10574(14) 0.35657(14) 0.79810(13) 0.0264(3) Uani 1 1 d . . .
O3 O -0.01631(13) -0.04030(13) 0.88113(12) 0.0203(3) Uani 1 1 d . . .
O4 O 0.16554(15) -0.10619(14) 0.78833(13) 0.0276(3) Uani 1 1 d . . .
O8 O 0.10462(15) -0.13496(15) 0.59194(13) 0.0299(4) Uani 1 1 d . . .
C1 C 0.4751(2) 0.1353(2) 1.0672(2) 0.0358(6) Uani 1 1 d . . .
H1A H 0.4565 0.0555 1.0799 0.054 Uiso 1 1 calc R . .
H1B H 0.5704 0.1983 1.1194 0.054 Uiso 1 1 calc R . .
H1C H 0.4589 0.1200 0.9822 0.054 Uiso 1 1 calc R . .
C2 C 0.3823(2) 0.1847(2) 1.09812(19) 0.0224(5) Uani 1 1 d . . .
C3 C 0.4360(2) 0.3015(2) 1.18663(19) 0.0251(5) Uani 1 1 d . . .
H3 H 0.5324 0.3489 1.2295 0.030 Uiso 1 1 calc R . .
C4 C 0.3547(2) 0.35584(19) 1.21792(18) 0.0214(4) Uani 1 1 d . . .
C5 C 0.3652(2) 0.5488(2) 1.3469(2) 0.0278(5) Uani 1 1 d . . .
C6 C 0.4875(2) 0.6675(2) 1.4482(2) 0.0385(6) Uani 1 1 d . . .
H6A H 0.5304 0.6445 1.5133 0.058 Uiso 1 1 calc R . .
H6B H 0.4574 0.7284 1.4801 0.058 Uiso 1 1 calc R . .
H6C H 0.5536 0.7063 1.4167 0.058 Uiso 1 1 calc R . .
C7 C 0.2657(3) 0.4821(3) 1.3943(3) 0.0463(7) Uani 1 1 d . . .
H7A H 0.1879 0.4057 1.3277 0.069 Uiso 1 1 calc R . .
H7B H 0.2335 0.5395 1.4293 0.069 Uiso 1 1 calc R . .
H7C H 0.3111 0.4576 1.4568 0.069 Uiso 1 1 calc R . .
C8 C 0.3022(3) 0.5816(2) 1.2430(2) 0.0424(6) Uani 1 1 d . . .
H8A H 0.3692 0.6155 1.2105 0.064 Uiso 1 1 calc R . .
H8B H 0.2746 0.6457 1.2719 0.064 Uiso 1 1 calc R . .
H8C H 0.2220 0.5048 1.1791 0.064 Uiso 1 1 calc R . .
C9 C -0.1870(2) 0.3029(2) 1.0052(2) 0.0359(6) Uani 1 1 d . . .
H9A H -0.2206 0.2534 1.0510 0.054 Uiso 1 1 calc R . .
H9B H -0.2637 0.2829 0.9313 0.054 Uiso 1 1 calc R . .
H9C H -0.1429 0.3940 1.0551 0.054 Uiso 1 1 calc R . .
C10 C -0.0858(2) 0.2700(2) 0.97198(19) 0.0242(5) Uani 1 1 d . . .
C11 C -0.0247(2) 0.3271(2) 0.90736(19) 0.0261(5) Uani 1 1 d . . .
H11A H -0.0471 0.3885 0.8853 0.031 Uiso 1 1 calc R . .
C12 C 0.0707(2) 0.29932(19) 0.87162(18) 0.0229(5) Uani 1 1 d . . .
C13 C 0.2140(2) 0.3511(2) 0.7597(2) 0.0286(5) Uani 1 1 d . . .
C14 C 0.3488(2) 0.4219(2) 0.8691(2) 0.0348(6) Uani 1 1 d . . .
H14A H 0.3490 0.3747 0.9226 0.052 Uiso 1 1 calc R . .
H14B H 0.3622 0.5067 0.9127 0.052 Uiso 1 1 calc R . .
H14C H 0.4228 0.4304 0.8430 0.052 Uiso 1 1 calc R . .
C15 C 0.2089(2) 0.4208(2) 0.6738(2) 0.0362(6) Uani 1 1 d . . .
H15A H 0.2304 0.5085 0.7181 0.054 Uiso 1 1 calc R . .
H15B H 0.1173 0.3772 0.6080 0.054 Uiso 1 1 calc R . .
H15C H 0.2758 0.4217 0.6399 0.054 Uiso 1 1 calc R . .
C16 C 0.1812(2) 0.2154(2) 0.6927(2) 0.0354(6) Uani 1 1 d . . .
H16A H 0.1848 0.1714 0.7490 0.053 Uiso 1 1 calc R . .
H16B H 0.2481 0.2157 0.6590 0.053 Uiso 1 1 calc R . .
H16C H 0.0895 0.1711 0.6269 0.053 Uiso 1 1 calc R . .
C17 C -0.2084(2) -0.0527(2) 0.72909(19) 0.0263(5) Uani 1 1 d . . .
H17A H -0.2729 -0.1084 0.7530 0.039 Uiso 1 1 calc R . .
H17B H -0.2496 -0.0767 0.6412 0.039 Uiso 1 1 calc R . .
H17C H -0.1865 0.0359 0.7703 0.039 Uiso 1 1 calc R . .
C18 C -0.0802(2) -0.06604(19) 0.76413(18) 0.0214(4) Uani 1 1 d . . .
C19 C -0.0367(2) -0.0998(2) 0.67757(19) 0.0252(5) Uani 1 1 d . . .
H19 H -0.0928 -0.1165 0.5971 0.030 Uiso 1 1 calc R . .
C20 C 0.0853(2) -0.1132(2) 0.69453(19) 0.0258(5) Uani 1 1 d . . .
C21 C 0.2250(2) -0.1497(2) 0.5884(2) 0.0318(5) Uani 1 1 d . . .
C22 C 0.2214(3) -0.2653(2) 0.6153(2) 0.0414(6) Uani 1 1 d . . .
H22A H 0.2288 -0.2520 0.6981 0.062 Uiso 1 1 calc R . .
H22B H 0.2978 -0.2781 0.6072 0.062 Uiso 1 1 calc R . .
H22C H 0.1351 -0.3406 0.5579 0.062 Uiso 1 1 calc R . .
C23 C 0.2047(3) -0.1706(3) 0.4584(2) 0.0430(7) Uani 1 1 d . . .
H23A H 0.1207 -0.2495 0.4039 0.065 Uiso 1 1 calc R . .
H23B H 0.2826 -0.1769 0.4467 0.065 Uiso 1 1 calc R . .
H23C H 0.1975 -0.0988 0.4405 0.065 Uiso 1 1 calc R . .
C24 C 0.3542(2) -0.0280(3) 0.6735(2) 0.0430(6) Uani 1 1 d . . .
H24A H 0.3473 0.0441 0.6561 0.064 Uiso 1 1 calc R . .
H24B H 0.4325 -0.0340 0.6622 0.064 Uiso 1 1 calc R . .
H24C H 0.3667 -0.0152 0.7574 0.064 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O6 2.0240(16) . ?
Mg1 O2 2.0253(16) . ?
Mg1 O5 2.0300(16) . ?
Mg1 O1 2.0300(17) . ?
Mg1 O3 2.1270(15) 2_557 ?
Mg1 O3 2.1355(17) . ?
Mg1 Li1 2.893(4) 2_557 ?
Mg1 Mg1 3.2498(18) 2_557 ?
Li1 O4 1.829(4) . ?
Li1 O5 1.886(4) 2_557 ?
Li1 O2 1.892(4) . ?
Li1 O3 1.974(4) . ?
Li1 Mg1 2.893(4) 2_557 ?
O1 C4 1.240(2) . ?
O2 C2 1.290(2) . ?
O7 C4 1.342(2) . ?
O7 C5 1.479(2) . ?
O5 C10 1.295(2) . ?
O5 Li1 1.886(4) 2_557 ?
O6 C12 1.238(2) . ?
O9 C12 1.343(2) . ?
O9 C13 1.480(2) . ?
O3 C18 1.329(2) . ?
O3 Mg1 2.1270(15) 2_557 ?
O4 C20 1.227(2) . ?
O8 C20 1.343(3) . ?
O8 C21 1.477(2) . ?
C1 C2 1.504(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.361(3) . ?
C3 C4 1.421(3) . ?
C3 H3 0.9500 . ?
C5 C7 1.507(3) . ?
C5 C8 1.511(3) . ?
C5 C6 1.519(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.498(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.367(3) . ?
C11 C12 1.419(3) . ?
C11 H11A 0.9500 . ?
C13 C14 1.507(3) . ?
C13 C16 1.514(3) . ?
C13 C15 1.519(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.500(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.357(3) . ?
C19 C20 1.440(3) . ?
C19 H19 0.9500 . ?
C21 C24 1.513(3) . ?
C21 C23 1.513(3) . ?
C21 C22 1.516(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Mg1 O2 94.22(6) . . ?
O6 Mg1 O5 86.26(6) . . ?
O2 Mg1 O5 179.24(7) . . ?
O6 Mg1 O1 94.05(7) . . ?
O2 Mg1 O1 86.07(6) . . ?
O5 Mg1 O1 93.31(7) . . ?
O6 Mg1 O3 166.24(6) . 2_557 ?
O2 Mg1 O3 96.96(6) . 2_557 ?
O5 Mg1 O3 82.65(6) . 2_557 ?
O1 Mg1 O3 94.69(7) . 2_557 ?
O6 Mg1 O3 92.98(7) . . ?
O2 Mg1 O3 82.27(6) . . ?
O5 Mg1 O3 98.30(6) . . ?
O1 Mg1 O3 166.79(6) . . ?
O3 Mg1 O3 80.65(7) 2_557 . ?
O6 Mg1 Li1 124.44(8) . 2_557 ?
O2 Mg1 Li1 139.24(8) . 2_557 ?
O5 Mg1 Li1 40.48(8) . 2_557 ?
O1 Mg1 Li1 101.87(9) . 2_557 ?
O3 Mg1 Li1 43.02(8) 2_557 2_557 ?
O3 Mg1 Li1 83.22(8) . 2_557 ?
O6 Mg1 Mg1 132.06(6) . 2_557 ?
O2 Mg1 Mg1 89.48(5) . 2_557 ?
O5 Mg1 Mg1 90.64(6) . 2_557 ?
O1 Mg1 Mg1 133.89(6) . 2_557 ?
O3 Mg1 Mg1 40.42(4) 2_557 2_557 ?
O3 Mg1 Mg1 40.23(4) . 2_557 ?
Li1 Mg1 Mg1 56.21(7) 2_557 2_557 ?
O4 Li1 O5 124.7(2) . 2_557 ?
O4 Li1 O2 114.98(19) . . ?
O5 Li1 O2 118.93(19) 2_557 . ?
O4 Li1 O3 100.83(17) . . ?
O5 Li1 O3 90.67(15) 2_557 . ?
O2 Li1 O3 90.18(15) . . ?
O4 Li1 Mg1 130.22(17) . 2_557 ?
O5 Li1 Mg1 44.33(8) 2_557 2_557 ?
O2 Li1 Mg1 103.71(14) . 2_557 ?
O3 Li1 Mg1 47.32(8) . 2_557 ?
C4 O1 Mg1 128.77(14) . . ?
C2 O2 Li1 135.52(16) . . ?
C2 O2 Mg1 128.54(13) . . ?
Li1 O2 Mg1 95.94(12) . . ?
C4 O7 C5 121.16(16) . . ?
C10 O5 Li1 137.27(16) . 2_557 ?
C10 O5 Mg1 127.49(13) . . ?
Li1 O5 Mg1 95.19(12) 2_557 . ?
C12 O6 Mg1 128.39(13) . . ?
C12 O9 C13 121.55(15) . . ?
C18 O3 Li1 117.48(15) . . ?
C18 O3 Mg1 125.54(12) . 2_557 ?
Li1 O3 Mg1 89.66(11) . 2_557 ?
C18 O3 Mg1 124.66(12) . . ?
Li1 O3 Mg1 90.12(12) . . ?
Mg1 O3 Mg1 99.35(7) 2_557 . ?
C20 O4 Li1 122.14(17) . . ?
C20 O8 C21 120.98(16) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 C3 125.12(18) . . ?
O2 C2 C1 114.80(19) . . ?
C3 C2 C1 120.08(19) . . ?
C2 C3 C4 123.12(19) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
O1 C4 O7 120.97(18) . . ?
O1 C4 C3 126.3(2) . . ?
O7 C4 C3 112.76(18) . . ?
O7 C5 C7 110.44(18) . . ?
O7 C5 C8 109.20(17) . . ?
C7 C5 C8 113.7(2) . . ?
O7 C5 C6 101.92(17) . . ?
C7 C5 C6 110.8(2) . . ?
C8 C5 C6 110.2(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 C10 C11 124.59(18) . . ?
O5 C10 C9 115.11(18) . . ?
C11 C10 C9 120.30(18) . . ?
C10 C11 C12 123.25(19) . . ?
C10 C11 H11A 118.4 . . ?
C12 C11 H11A 118.4 . . ?
O6 C12 O9 121.10(18) . . ?
O6 C12 C11 126.40(19) . . ?
O9 C12 C11 112.50(17) . . ?
O9 C13 C14 108.91(17) . . ?
O9 C13 C16 111.79(17) . . ?
C14 C13 C16 112.51(19) . . ?
O9 C13 C15 101.51(17) . . ?
C14 C13 C15 111.38(19) . . ?
C16 C13 C15 110.23(19) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C18 C19 125.18(18) . . ?
O3 C18 C17 115.64(17) . . ?
C19 C18 C17 119.16(18) . . ?
C18 C19 C20 127.05(19) . . ?
C18 C19 H19 116.5 . . ?
C20 C19 H19 116.5 . . ?
O4 C20 O8 121.64(19) . . ?
O4 C20 C19 126.92(19) . . ?
O8 C20 C19 111.44(18) . . ?
O8 C21 C24 109.94(18) . . ?
O8 C21 C23 102.38(17) . . ?
C24 C21 C23 110.0(2) . . ?
O8 C21 C22 109.84(18) . . ?
C24 C21 C22 113.3(2) . . ?
C23 C21 C22 110.8(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?


_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.055
####################################################################### 
# 
# 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_Mgtbaoac2
_database_code_depnum_ccdc_archive 'CCDC 1518388'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H78 Mg3 O18'
_chemical_formula_sum            'C48 H78 Mg3 O18'
_chemical_formula_weight         1016.03

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'

loop_
_symmetry_equiv_pos_as_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                   9.7090(8)
_cell_length_b                   17.0101(14)
_cell_length_c                   17.5059(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.082(2)
_cell_angle_gamma                90.00
_cell_volume                     2837.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9518
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      30.45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    none
_exptl_crystal_F_000             1092
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9698
_exptl_absorpt_correction_T_max  0.9918
_exptl_absorpt_process_details   
;
SADABS V2012/1 (Bruker AXS Inc.)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82688
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         30.59
_reflns_number_total             8695
_reflns_number_gt                5929
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v.2016.1-0 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V.8.27 (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V.8.27 (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'

_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)+(0.0453P)²+0.9581P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       noref
_refine_ls_number_reflns         8695
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1089
_refine_ls_wR_factor_gt          0.0950
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.5000 0.5000 0.5000 0.01321(13) Uani 1 2 d S . .
Mg2 Mg 0.63489(4) 0.43076(3) 0.64145(3) 0.01424(10) Uani 1 1 d . . .
O1 O 0.82854(11) 0.21753(6) 0.60286(6) 0.0265(2) Uani 1 1 d . . .
O2 O 0.74990(10) 0.33225(6) 0.64112(6) 0.0207(2) Uani 1 1 d . . .
O3 O 0.50875(9) 0.38542(5) 0.54103(5) 0.01535(19) Uani 1 1 d . . .
O4 O 0.99566(10) 0.54083(6) 0.76544(6) 0.0234(2) Uani 1 1 d . . .
O5 O 0.78915(9) 0.48149(6) 0.71954(5) 0.0187(2) Uani 1 1 d . . .
O6 O 0.70790(9) 0.49463(5) 0.55622(5) 0.01531(19) Uani 1 1 d . . .
O7 O 0.37519(10) 0.39348(6) 0.80349(6) 0.0239(2) Uani 1 1 d . . .
O8 O 0.53293(9) 0.39784(6) 0.72521(5) 0.0187(2) Uani 1 1 d . . .
O9 O 0.48186(9) 0.51751(5) 0.61443(5) 0.01504(19) Uani 1 1 d . . .
C1 C 0.39552(15) 0.29707(9) 0.44405(9) 0.0235(3) Uani 1 1 d . . .
H1A H 0.3074 0.2929 0.4632 0.035 Uiso 1 1 calc R . .
H1B H 0.4150 0.2470 0.4206 0.035 Uiso 1 1 calc R . .
H1C H 0.3874 0.3389 0.4049 0.035 Uiso 1 1 calc R . .
C2 C 0.51316(14) 0.31611(8) 0.51063(8) 0.0165(3) Uani 1 1 d . . .
C3 C 0.61580(15) 0.26159(8) 0.53508(8) 0.0203(3) Uani 1 1 d . . .
H3 H 0.6088 0.2120 0.5096 0.024 Uiso 1 1 calc R . .
C4 C 0.73240(14) 0.27509(8) 0.59658(8) 0.0193(3) Uani 1 1 d . . .
C5 C 0.95714(16) 0.21928(11) 0.66365(9) 0.0316(4) Uani 1 1 d . . .
C6 C 1.0301(2) 0.14372(13) 0.64620(12) 0.0483(5) Uani 1 1 d . . .
H6A H 0.9691 0.0986 0.6505 0.072 Uiso 1 1 calc R . .
H6B H 1.1185 0.1378 0.6836 0.072 Uiso 1 1 calc R . .
H6C H 1.0494 0.1462 0.5933 0.072 Uiso 1 1 calc R . .
C7 C 1.04579(18) 0.28990(13) 0.65403(12) 0.0462(5) Uani 1 1 d . . .
H7A H 1.0608 0.2922 0.6003 0.069 Uiso 1 1 calc R . .
H7B H 1.1365 0.2857 0.6897 0.069 Uiso 1 1 calc R . .
H7C H 0.9977 0.3378 0.6658 0.069 Uiso 1 1 calc R . .
C8 C 0.91802(19) 0.21450(12) 0.74325(10) 0.0395(4) Uani 1 1 d . . .
H8A H 0.8676 0.2623 0.7528 0.059 Uiso 1 1 calc R . .
H8B H 1.0034 0.2094 0.7832 0.059 Uiso 1 1 calc R . .
H8C H 0.8577 0.1687 0.7453 0.059 Uiso 1 1 calc R . .
C9 C 0.28950(13) 0.60217(8) 0.61784(8) 0.0180(3) Uani 1 1 d . . .
H9A H 0.3504 0.6480 0.6174 0.027 Uiso 1 1 calc R . .
H9B H 0.2215 0.6129 0.6513 0.027 Uiso 1 1 calc R . .
H9C H 0.2394 0.5913 0.5648 0.027 Uiso 1 1 calc R . .
C10 C 0.37675(13) 0.53237(8) 0.64847(7) 0.0148(3) Uani 1 1 d . . .
C11 C 0.34475(14) 0.48982(8) 0.70927(8) 0.0178(3) Uani 1 1 d . . .
H11 H 0.2642 0.5045 0.7293 0.021 Uiso 1 1 calc R . .
C12 C 0.42577(14) 0.42495(8) 0.74391(8) 0.0172(3) Uani 1 1 d . . .
C13 C 0.45446(16) 0.33249(10) 0.85369(10) 0.0301(4) Uani 1 1 d . . .
C14 C 0.4728(2) 0.25936(11) 0.80770(12) 0.0450(5) Uani 1 1 d . . .
H14A H 0.3820 0.2438 0.7766 0.067 Uiso 1 1 calc R . .
H14B H 0.5095 0.2167 0.8436 0.067 Uiso 1 1 calc R . .
H14C H 0.5389 0.2701 0.7731 0.067 Uiso 1 1 calc R . .
C15 C 0.59234(18) 0.36712(13) 0.89612(11) 0.0427(5) Uani 1 1 d . . .
H15A H 0.6531 0.3780 0.8587 0.064 Uiso 1 1 calc R . .
H15B H 0.6389 0.3296 0.9352 0.064 Uiso 1 1 calc R . .
H15C H 0.5740 0.4161 0.9219 0.064 Uiso 1 1 calc R . .
C16 C 0.35810(19) 0.31544(12) 0.91056(11) 0.0424(5) Uani 1 1 d . . .
H16A H 0.3444 0.3636 0.9389 0.064 Uiso 1 1 calc R . .
H16B H 0.4005 0.2749 0.9475 0.064 Uiso 1 1 calc R . .
H16C H 0.2672 0.2968 0.8819 0.064 Uiso 1 1 calc R . .
C17 C 0.85467(14) 0.57229(9) 0.49158(8) 0.0208(3) Uani 1 1 d . . .
H17A H 0.8844 0.5310 0.4592 0.031 Uiso 1 1 calc R . .
H17B H 0.9303 0.6109 0.5054 0.031 Uiso 1 1 calc R . .
H17C H 0.7707 0.5984 0.4626 0.031 Uiso 1 1 calc R . .
C18 C 0.82186(13) 0.53640(8) 0.56449(8) 0.0159(3) Uani 1 1 d . . .
C19 C 0.91233(14) 0.54801(9) 0.63359(8) 0.0192(3) Uani 1 1 d . . .
H19 H 0.9957 0.5768 0.6325 0.023 Uiso 1 1 calc R . .
C20 C 0.89080(13) 0.52005(8) 0.70721(8) 0.0172(3) Uani 1 1 d . . .
C21 C 0.99655(15) 0.51685(10) 0.84663(8) 0.0247(3) Uani 1 1 d . . .
C22 C 1.00405(18) 0.42856(10) 0.85368(10) 0.0322(4) Uani 1 1 d . . .
H22A H 0.9166 0.4055 0.8252 0.048 Uiso 1 1 calc R . .
H22B H 1.0173 0.4137 0.9087 0.048 Uiso 1 1 calc R . .
H22C H 1.0831 0.4091 0.8317 0.048 Uiso 1 1 calc R . .
C23 C 0.87156(18) 0.55159(11) 0.87487(9) 0.0346(4) Uani 1 1 d . . .
H23A H 0.8667 0.6082 0.8642 0.052 Uiso 1 1 calc R . .
H23B H 0.8819 0.5428 0.9310 0.052 Uiso 1 1 calc R . .
H23C H 0.7853 0.5263 0.8477 0.052 Uiso 1 1 calc R . .
C24 C 1.13245(19) 0.55385(13) 0.88943(10) 0.0427(5) Uani 1 1 d . . .
H24A H 1.2118 0.5322 0.8692 0.064 Uiso 1 1 calc R . .
H24B H 1.1445 0.5423 0.9452 0.064 Uiso 1 1 calc R . .
H24C H 1.1285 0.6109 0.8815 0.064 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O9 2.0659(9) 3_666 ?
Mg1 O9 2.0660(9) . ?
Mg1 O6 2.0707(9) 3_666 ?
Mg1 O6 2.0707(9) . ?
Mg1 O3 2.0732(9) . ?
Mg1 O3 2.0733(9) 3_666 ?
Mg1 Mg2 2.8262(5) 3_666 ?
Mg2 O8 2.0003(10) . ?
Mg2 O2 2.0142(11) . ?
Mg2 O5 2.0173(10) . ?
Mg2 O6 2.0774(10) . ?
Mg2 O9 2.0830(10) . ?
Mg2 O3 2.0874(10) . ?
O1 C4 1.3426(16) . ?
O1 C5 1.4770(19) . ?
O2 C4 1.2375(17) . ?
O3 C2 1.2977(16) . ?
O4 C20 1.3423(16) . ?
O4 C21 1.4771(17) . ?
O5 C20 1.2380(16) . ?
O6 C18 1.2994(15) . ?
O7 C12 1.3462(16) . ?
O7 C13 1.4768(18) . ?
O8 C12 1.2382(16) . ?
O9 C10 1.3017(15) . ?
C1 C2 1.5020(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.3684(19) . ?
C3 C4 1.423(2) . ?
C3 H3 0.9500 . ?
C5 C7 1.506(3) . ?
C5 C8 1.515(2) . ?
C5 C6 1.526(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.4967(19) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.3712(18) . ?
C11 C12 1.4216(19) . ?
C11 H11 0.9500 . ?
C13 C14 1.511(3) . ?
C13 C15 1.519(2) . ?
C13 C16 1.519(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.5032(18) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.3657(19) . ?
C19 C20 1.4264(19) . ?
C19 H19 0.9500 . ?
C21 C22 1.507(2) . ?
C21 C23 1.515(2) . ?
C21 C24 1.523(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
O9 Mg1 O9 180.00(5) 3_666 . ?
O9 Mg1 O6 78.61(3) 3_666 3_666 ?
O9 Mg1 O6 101.39(3) . 3_666 ?
O9 Mg1 O6 101.39(3) 3_666 . ?
O9 Mg1 O6 78.61(3) . . ?
O6 Mg1 O6 180.0 3_666 . ?
O9 Mg1 O3 101.24(4) 3_666 . ?
O9 Mg1 O3 78.76(4) . . ?
O6 Mg1 O3 100.22(4) 3_666 . ?
O6 Mg1 O3 79.78(3) . . ?
O9 Mg1 O3 78.76(4) 3_666 3_666 ?
O9 Mg1 O3 101.24(4) . 3_666 ?
O6 Mg1 O3 79.78(3) 3_666 3_666 ?
O6 Mg1 O3 100.22(4) . 3_666 ?
O3 Mg1 O3 180.0 . 3_666 ?
O9 Mg1 Mg2 47.32(3) 3_666 3_666 ?
O9 Mg1 Mg2 132.68(3) . 3_666 ?
O6 Mg1 Mg2 47.15(3) 3_666 3_666 ?
O6 Mg1 Mg2 132.85(3) . 3_666 ?
O3 Mg1 Mg2 132.58(3) . 3_666 ?
O3 Mg1 Mg2 47.42(3) 3_666 3_666 ?
O8 Mg2 O2 97.01(4) . . ?
O8 Mg2 O5 91.75(4) . . ?
O2 Mg2 O5 91.03(4) . . ?
O8 Mg2 O6 163.36(4) . . ?
O2 Mg2 O6 99.62(4) . . ?
O5 Mg2 O6 87.23(4) . . ?
O8 Mg2 O9 86.15(4) . . ?
O2 Mg2 O9 163.81(5) . . ?
O5 Mg2 O9 104.78(4) . . ?
O6 Mg2 O9 78.07(4) . . ?
O8 Mg2 O3 102.77(4) . . ?
O2 Mg2 O3 85.76(4) . . ?
O5 Mg2 O3 165.40(4) . . ?
O6 Mg2 O3 79.30(4) . . ?
O9 Mg2 O3 78.06(4) . . ?
C4 O1 C5 121.50(12) . . ?
C4 O2 Mg2 130.27(9) . . ?
C2 O3 Mg1 135.59(8) . . ?
C2 O3 Mg2 128.38(9) . . ?
Mg1 O3 Mg2 85.57(4) . . ?
C20 O4 C21 121.42(11) . . ?
C20 O5 Mg2 128.42(9) . . ?
C18 O6 Mg1 139.48(9) . . ?
C18 O6 Mg2 127.36(8) . . ?
Mg1 O6 Mg2 85.89(3) . . ?
C12 O7 C13 120.95(11) . . ?
C12 O8 Mg2 130.46(9) . . ?
C10 O9 Mg1 133.82(8) . . ?
C10 O9 Mg2 128.42(8) . . ?
Mg1 O9 Mg2 85.87(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 C3 124.53(13) . . ?
O3 C2 C1 115.72(12) . . ?
C3 C2 C1 119.74(13) . . ?
C2 C3 C4 123.57(13) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
O2 C4 O1 120.82(13) . . ?
O2 C4 C3 126.62(12) . . ?
O1 C4 C3 112.57(13) . . ?
O1 C5 C7 110.95(13) . . ?
O1 C5 C8 109.56(13) . . ?
C7 C5 C8 113.29(17) . . ?
O1 C5 C6 101.50(14) . . ?
C7 C5 C6 110.62(15) . . ?
C8 C5 C6 110.29(14) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O9 C10 C11 124.57(12) . . ?
O9 C10 C9 115.44(11) . . ?
C11 C10 C9 119.98(12) . . ?
C10 C11 C12 123.47(12) . . ?
C10 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
O8 C12 O7 120.46(12) . . ?
O8 C12 C11 126.90(12) . . ?
O7 C12 C11 112.63(11) . . ?
O7 C13 C14 111.27(14) . . ?
O7 C13 C15 109.15(14) . . ?
C14 C13 C15 113.36(15) . . ?
O7 C13 C16 102.00(12) . . ?
C14 C13 C16 110.03(15) . . ?
C15 C13 C16 110.45(15) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O6 C18 C19 124.52(12) . . ?
O6 C18 C17 116.25(11) . . ?
C19 C18 C17 119.22(12) . . ?
C18 C19 C20 124.82(12) . . ?
C18 C19 H19 117.6 . . ?
C20 C19 H19 117.6 . . ?
O5 C20 O4 121.39(12) . . ?
O5 C20 C19 126.47(12) . . ?
O4 C20 C19 112.14(11) . . ?
O4 C21 C22 110.19(13) . . ?
O4 C21 C23 110.44(13) . . ?
C22 C21 C23 113.01(14) . . ?
O4 C21 C24 101.74(12) . . ?
C22 C21 C24 110.36(14) . . ?
C23 C21 C24 110.54(14) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.59
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.056
####################################################################### 
# 
# 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_LiFetbaoac3
_database_code_depnum_ccdc_archive 'CCDC 1518384'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H78 Fe2 Li2 O18'
_chemical_formula_sum            'C48 H78 Fe2 Li2 O18'
_chemical_formula_weight         1068.68

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

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

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

_cell_length_a                   11.643(2)
_cell_length_b                   12.253(2)
_cell_length_c                   12.534(2)
_cell_angle_alpha                103.777(2)
_cell_angle_beta                 106.650(2)
_cell_angle_gamma                111.299(2)
_cell_volume                     1474.2(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9120
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      27.01

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    none
_exptl_crystal_F_000             568
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7846
_exptl_absorpt_correction_T_max  0.8693
_exptl_absorpt_process_details   
;
SADABS V2012/1 (Bruker AXS Inc.)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '0.3 deg wide ω exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         'none (area detector data)'
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17647
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         27.04
_reflns_number_total             6423
_reflns_number_gt                5735
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       'SMART, SAINT'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXP-93 (Sheldrick, 1993)'
_computing_publication_material  'SHELXCIF-93 (Sheldrick, 1993)'

_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)+(0.0436P)²+0.5413P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       noref
_refine_ls_number_reflns         6423
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0848
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.096279(19) 0.850040(18) -0.022007(17) 0.01433(7) Uani 1 1 d . . .
Li1 Li 0.1468(2) 0.9345(2) -0.0696(2) 0.0187(5) Uani 1 1 d . . .
O7 O -0.10165(11) 0.63747(10) 0.20125(9) 0.0220(2) Uani 1 1 d . . .
O1 O -0.12103(10) 0.76151(10) 0.09766(9) 0.0197(2) Uani 1 1 d . . .
O2 O 0.06547(10) 0.81456(9) -0.00752(9) 0.0166(2) Uani 1 1 d . . .
O3 O -0.01523(10) 0.95793(9) -0.12339(8) 0.01537(19) Uani 1 1 d . . .
O4 O 0.16900(11) 0.89677(10) -0.21222(9) 0.0222(2) Uani 1 1 d . . .
O8 O 0.10987(11) 0.86701(11) -0.40872(9) 0.0257(2) Uani 1 1 d . . .
O5 O 0.25353(10) 1.10806(9) 0.03837(9) 0.0165(2) Uani 1 1 d . . .
O6 O 0.23549(10) 1.31404(9) 0.17446(9) 0.0196(2) Uani 1 1 d . . .
O9 O 0.43762(10) 1.47492(9) 0.31099(9) 0.0206(2) Uani 1 1 d . . .
C1 C 0.19002(18) 0.69861(17) -0.00579(17) 0.0317(4) Uani 1 1 d . . .
H1A H 0.1606 0.6703 -0.0934 0.048 Uiso 1 1 calc R . .
H1B H 0.1971 0.6309 0.0200 0.048 Uiso 1 1 calc R . .
H1C H 0.2785 0.7742 0.0340 0.048 Uiso 1 1 calc R . .
C2 C 0.08813(14) 0.73006(14) 0.02825(13) 0.0193(3) Uani 1 1 d . . .
C3 C 0.02852(15) 0.67144(14) 0.09237(14) 0.0218(3) Uani 1 1 d . . .
H3 H 0.0531 0.6114 0.1143 0.026 Uiso 1 1 calc R . .
C4 C -0.06886(14) 0.69572(13) 0.12815(12) 0.0183(3) Uani 1 1 d . . .
C5 C -0.20892(15) 0.64167(15) 0.24036(14) 0.0235(3) Uani 1 1 d . . .
C6 C -0.17688(18) 0.77722(16) 0.30844(16) 0.0306(4) Uani 1 1 d . . .
H6A H -0.0826 0.8239 0.3681 0.046 Uiso 1 1 calc R . .
H6B H -0.2371 0.7762 0.3495 0.046 Uiso 1 1 calc R . .
H6C H -0.1903 0.8188 0.2515 0.046 Uiso 1 1 calc R . .
C7 C -0.34422(16) 0.57058(17) 0.13126(15) 0.0296(4) Uani 1 1 d . . .
H7A H -0.3459 0.6187 0.0790 0.044 Uiso 1 1 calc R . .
H7B H -0.4173 0.5604 0.1581 0.044 Uiso 1 1 calc R . .
H7C H -0.3566 0.4869 0.0863 0.044 Uiso 1 1 calc R . .
C8 C -0.20239(17) 0.57174(17) 0.32578(15) 0.0311(4) Uani 1 1 d . . .
H8A H -0.2138 0.4877 0.2834 0.047 Uiso 1 1 calc R . .
H8B H -0.2747 0.5624 0.3535 0.047 Uiso 1 1 calc R . .
H8C H -0.1145 0.6202 0.3953 0.047 Uiso 1 1 calc R . .
C9 C -0.20528(15) 0.94622(15) -0.27419(13) 0.0213(3) Uani 1 1 d . . .
H9A H -0.2702 0.8879 -0.2534 0.032 Uiso 1 1 calc R . .
H9B H -0.2442 0.9255 -0.3612 0.032 Uiso 1 1 calc R . .
H9C H -0.1848 1.0335 -0.2307 0.032 Uiso 1 1 calc R . .
C10 C -0.07700(14) 0.93362(13) -0.23928(12) 0.0171(3) Uani 1 1 d . . .
C11 C -0.03283(15) 0.90096(14) -0.32556(13) 0.0210(3) Uani 1 1 d . . .
H11 H -0.0877 0.8845 -0.4058 0.025 Uiso 1 1 calc R . .
C12 C 0.08933(15) 0.88903(14) -0.30637(13) 0.0206(3) Uani 1 1 d . . .
C13 C 0.23113(17) 0.85457(17) -0.40994(14) 0.0284(3) Uani 1 1 d . . .
C14 C 0.2107(2) 0.8305(2) -0.54057(15) 0.0368(4) Uani 1 1 d . . .
H14A H 0.2885 0.8243 -0.5515 0.055 Uiso 1 1 calc R . .
H14B H 0.2022 0.9006 -0.5606 0.055 Uiso 1 1 calc R . .
H14C H 0.1281 0.7509 -0.5937 0.055 Uiso 1 1 calc R . .
C15 C 0.35833(19) 0.97788(19) -0.32585(17) 0.0385(4) Uani 1 1 d . . .
H15A H 0.3698 0.9925 -0.2423 0.058 Uiso 1 1 calc R . .
H15B H 0.3503 1.0482 -0.3456 0.058 Uiso 1 1 calc R . .
H15C H 0.4369 0.9724 -0.3354 0.058 Uiso 1 1 calc R . .
C16 C 0.23077(19) 0.74105(18) -0.38111(15) 0.0338(4) Uani 1 1 d . . .
H16A H 0.2392 0.7556 -0.2983 0.051 Uiso 1 1 calc R . .
H16B H 0.3071 0.7292 -0.3893 0.051 Uiso 1 1 calc R . .
H16C H 0.1458 0.6650 -0.4371 0.051 Uiso 1 1 calc R . .
C17 C 0.47124(16) 1.12995(17) 0.06825(16) 0.0316(4) Uani 1 1 d . . .
H17A H 0.4531 1.0518 0.0835 0.047 Uiso 1 1 calc R . .
H17B H 0.5663 1.1923 0.1176 0.047 Uiso 1 1 calc R . .
H17C H 0.4524 1.1114 -0.0172 0.047 Uiso 1 1 calc R . .
C18 C 0.38181(14) 1.18273(13) 0.10032(13) 0.0180(3) Uani 1 1 d . . .
C19 C 0.43808(14) 1.30086(14) 0.18901(13) 0.0201(3) Uani 1 1 d . . .
H19 H 0.5338 1.3460 0.2313 0.024 Uiso 1 1 calc R . .
C20 C 0.36014(14) 1.35935(13) 0.22094(12) 0.0170(3) Uani 1 1 d . . .
C21 C 0.37692(16) 1.55585(14) 0.34890(14) 0.0233(3) Uani 1 1 d . . .
C22 C 0.2789(2) 1.49377(17) 0.39949(18) 0.0382(4) Uani 1 1 d . . .
H22A H 0.2024 1.4153 0.3356 0.057 Uiso 1 1 calc R . .
H22B H 0.2456 1.5518 0.4305 0.057 Uiso 1 1 calc R . .
H22C H 0.3252 1.4740 0.4651 0.057 Uiso 1 1 calc R . .
C23 C 0.3131(2) 1.58688(17) 0.24381(16) 0.0363(4) Uani 1 1 d . . .
H23A H 0.3785 1.6182 0.2097 0.054 Uiso 1 1 calc R . .
H23B H 0.2872 1.6522 0.2723 0.054 Uiso 1 1 calc R . .
H23C H 0.2326 1.5102 0.1817 0.054 Uiso 1 1 calc R . .
C24 C 0.49975(18) 1.67439(16) 0.44832(16) 0.0344(4) Uani 1 1 d . . .
H24A H 0.5426 1.6520 0.5133 0.052 Uiso 1 1 calc R . .
H24B H 0.4712 1.7363 0.4802 0.052 Uiso 1 1 calc R . .
H24C H 0.5645 1.7112 0.4155 0.052 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O5 2.0435(10) 2_575 ?
Fe1 O2 2.0507(10) . ?
Fe1 O1 2.0748(10) . ?
Fe1 O6 2.0853(10) 2_575 ?
Fe1 O3 2.1986(10) . ?
Fe1 O3 2.2194(10) 2_575 ?
Fe1 Li1 2.950(2) 2_575 ?
Li1 O4 1.854(3) . ?
Li1 O2 1.901(3) . ?
Li1 O5 1.909(3) . ?
Li1 O3 1.963(3) . ?
Li1 Fe1 2.950(2) 2_575 ?
O7 C4 1.3449(17) . ?
O7 C5 1.4793(18) . ?
O1 C4 1.2387(17) . ?
O2 C2 1.3016(17) . ?
O3 C10 1.3249(17) . ?
O3 Fe1 2.2194(10) 2_575 ?
O4 C12 1.2319(18) . ?
O8 C12 1.3541(17) . ?
O8 C13 1.4780(19) . ?
O5 C18 1.2943(17) . ?
O5 Fe1 2.0435(10) 2_575 ?
O6 C20 1.2370(17) . ?
O6 Fe1 2.0853(10) 2_575 ?
O9 C20 1.3492(17) . ?
O9 C21 1.4784(17) . ?
C1 C2 1.511(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.370(2) . ?
C3 C4 1.431(2) . ?
C3 H3 0.9500 . ?
C5 C7 1.520(2) . ?
C5 C6 1.523(2) . ?
C5 C8 1.524(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.507(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.362(2) . ?
C11 C12 1.440(2) . ?
C11 H11 0.9500 . ?
C13 C16 1.517(2) . ?
C13 C15 1.519(3) . ?
C13 C14 1.523(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.506(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.374(2) . ?
C19 C20 1.429(2) . ?
C19 H19 0.9500 . ?
C21 C22 1.516(2) . ?
C21 C23 1.521(2) . ?
C21 C24 1.522(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Fe1 O2 177.49(4) 2_575 . ?
O5 Fe1 O1 96.38(4) 2_575 . ?
O2 Fe1 O1 85.88(4) . . ?
O5 Fe1 O6 85.55(4) 2_575 2_575 ?
O2 Fe1 O6 95.39(4) . 2_575 ?
O1 Fe1 O6 94.02(4) . 2_575 ?
O5 Fe1 O3 96.09(4) 2_575 . ?
O2 Fe1 O3 81.53(4) . . ?
O1 Fe1 O3 165.31(4) . . ?
O6 Fe1 O3 94.66(4) 2_575 . ?
O5 Fe1 O3 81.07(4) 2_575 2_575 ?
O2 Fe1 O3 97.77(4) . 2_575 ?
O1 Fe1 O3 92.65(4) . 2_575 ?
O6 Fe1 O3 165.63(4) 2_575 2_575 ?
O3 Fe1 O3 81.65(4) . 2_575 ?
O5 Fe1 Li1 40.01(5) 2_575 2_575 ?
O2 Fe1 Li1 138.47(5) . 2_575 ?
O1 Fe1 Li1 101.57(6) . 2_575 ?
O6 Fe1 Li1 124.23(6) 2_575 2_575 ?
O3 Fe1 Li1 83.20(5) . 2_575 ?
O3 Fe1 Li1 41.70(5) 2_575 2_575 ?
O4 Li1 O2 125.77(14) . . ?
O4 Li1 O5 114.72(13) . . ?
O2 Li1 O5 117.67(13) . . ?
O4 Li1 O3 99.91(12) . . ?
O2 Li1 O3 91.87(11) . . ?
O5 Li1 O3 91.50(11) . . ?
O4 Li1 Fe1 122.10(11) . 2_575 ?
O2 Li1 Fe1 105.32(10) . 2_575 ?
O5 Li1 Fe1 43.48(6) . 2_575 ?
O3 Li1 Fe1 48.78(6) . 2_575 ?
C4 O7 C5 121.05(11) . . ?
C4 O1 Fe1 128.07(9) . . ?
C2 O2 Li1 137.22(11) . . ?
C2 O2 Fe1 127.20(9) . . ?
Li1 O2 Fe1 95.50(8) . . ?
C10 O3 Li1 118.72(11) . . ?
C10 O3 Fe1 126.16(8) . . ?
Li1 O3 Fe1 89.21(8) . . ?
C10 O3 Fe1 124.55(8) . 2_575 ?
Li1 O3 Fe1 89.52(8) . 2_575 ?
Fe1 O3 Fe1 98.35(4) . 2_575 ?
C12 O4 Li1 121.97(12) . . ?
C12 O8 C13 120.72(12) . . ?
C18 O5 Li1 134.84(11) . . ?
C18 O5 Fe1 128.58(9) . 2_575 ?
Li1 O5 Fe1 96.51(8) . 2_575 ?
C20 O6 Fe1 128.29(9) . 2_575 ?
C20 O9 C21 120.77(11) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 C3 125.37(13) . . ?
O2 C2 C1 114.64(13) . . ?
C3 C2 C1 119.99(13) . . ?
C2 C3 C4 123.54(13) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
O1 C4 O7 121.18(13) . . ?
O1 C4 C3 126.31(13) . . ?
O7 C4 C3 112.51(12) . . ?
O7 C5 C7 109.13(12) . . ?
O7 C5 C6 111.70(12) . . ?
C7 C5 C6 112.44(14) . . ?
O7 C5 C8 101.64(12) . . ?
C7 C5 C8 111.45(13) . . ?
C6 C5 C8 109.99(14) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C10 C11 125.46(13) . . ?
O3 C10 C9 115.29(12) . . ?
C11 C10 C9 119.24(13) . . ?
C10 C11 C12 126.05(13) . . ?
C10 C11 H11 117.0 . . ?
C12 C11 H11 117.0 . . ?
O4 C12 O8 121.44(13) . . ?
O4 C12 C11 127.52(13) . . ?
O8 C12 C11 111.05(12) . . ?
O8 C13 C16 110.24(13) . . ?
O8 C13 C15 110.21(13) . . ?
C16 C13 C15 113.23(15) . . ?
O8 C13 C14 102.13(12) . . ?
C16 C13 C14 110.12(14) . . ?
C15 C13 C14 110.36(15) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C18 C19 125.46(13) . . ?
O5 C18 C17 114.35(13) . . ?
C19 C18 C17 120.19(13) . . ?
C18 C19 C20 123.40(13) . . ?
C18 C19 H19 118.3 . . ?
C20 C19 H19 118.3 . . ?
O6 C20 O9 120.98(12) . . ?
O6 C20 C19 126.37(13) . . ?
O9 C20 C19 112.65(12) . . ?
O9 C21 C22 110.64(13) . . ?
O9 C21 C23 109.31(12) . . ?
C22 C21 C23 113.41(15) . . ?
O9 C21 C24 102.27(12) . . ?
C22 C21 C24 110.18(14) . . ?
C23 C21 C24 110.47(14) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?


_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.04
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.054
####################################################################### 
# 
# 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_LiFeptac3
_database_code_depnum_ccdc_archive 'CCDC 1518385'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2017-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H60 F18 Fe2 Li2 O12'
_chemical_formula_sum            'C48 H60 F18 Fe2 Li2 O12'
_chemical_formula_weight         1296.54

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'
F F 0.0171 0.0103 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

_cell_length_a                   11.3877(11)
_cell_length_b                   11.8362(11)
_cell_length_c                   11.9720(11)
_cell_angle_alpha                91.399(2)
_cell_angle_beta                 113.519(2)
_cell_angle_gamma                100.038(2)
_cell_volume                     1449.1(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9936
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      28.68

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    none
_exptl_crystal_F_000             664
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8976
_exptl_absorpt_correction_T_max  0.9526
_exptl_absorpt_process_details   
;
SADABS V2012/1 (Bruker AXS Inc.)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70343
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         28.69
_reflns_number_total             7452
_reflns_number_gt                6219
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v.2016.1-0 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V.8.27 (Bruker AXS Inc., 2012)'
_computing_data_reduction        'SAINT V.8.27 (Bruker AXS Inc., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'

_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)+(0.0463P)²+2.5546P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       noref
_refine_ls_number_reflns         7452
_refine_ls_number_parameters     387
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1189
_refine_ls_wR_factor_gt          0.1104
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_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
Li1 Li 0.9274(4) 0.1467(3) 0.8579(4) 0.0172(7) Uani 1 1 d . . .
Fe1 Fe 1.09777(3) 0.10999(3) 1.11342(3) 0.01192(9) Uani 1 1 d . . .
O1 O 1.29417(15) 0.16898(14) 1.18347(14) 0.0172(3) Uani 1 1 d . A .
O2 O 1.08719(15) 0.22608(13) 0.98750(14) 0.0137(3) Uani 1 1 d . A .
O3 O 0.89081(14) 0.04911(13) 0.98844(13) 0.0124(3) Uani 1 1 d . . .
O4 O 0.78481(16) 0.21552(14) 0.81368(15) 0.0190(3) Uani 1 1 d . . .
O5 O 0.89683(15) 0.00359(13) 0.76009(13) 0.0144(3) Uani 1 1 d . . .
O6 O 0.92706(16) -0.22591(14) 0.77172(14) 0.0176(3) Uani 1 1 d . . .
C2 C 1.1789(2) 0.31082(19) 0.9981(2) 0.0154(4) Uani 1 1 d . . .
C3 C 1.3069(2) 0.3330(2) 1.0795(2) 0.0183(4) Uani 1 1 d . A .
H3 H 1.3622 0.4017 1.0761 0.022 Uiso 1 1 calc R . .
C4 C 1.3618(2) 0.25837(19) 1.1695(2) 0.0146(4) Uani 1 1 d . . .
C5 C 1.5071(2) 0.2822(2) 1.2539(2) 0.0176(4) Uani 1 1 d . A .
C6 C 1.5852(2) 0.3900(2) 1.2301(3) 0.0293(6) Uani 1 1 d . . .
H6A H 1.5511 0.4576 1.2425 0.044 Uiso 1 1 calc R A .
H6B H 1.5774 0.3817 1.1456 0.044 Uiso 1 1 calc R . .
H6C H 1.6774 0.4001 1.2868 0.044 Uiso 1 1 calc R . .
C7 C 1.5603(3) 0.1774(2) 1.2330(3) 0.0340(7) Uani 1 1 d . . .
H7A H 1.5506 0.1691 1.1479 0.051 Uiso 1 1 calc R A .
H7B H 1.5115 0.1078 1.2494 0.051 Uiso 1 1 calc R . .
H7C H 1.6530 0.1880 1.2883 0.051 Uiso 1 1 calc R . .
C8 C 1.5194(3) 0.2947(3) 1.3854(2) 0.0406(8) Uani 1 1 d . . .
H8A H 1.6117 0.3059 1.4420 0.061 Uiso 1 1 calc R A .
H8B H 1.4704 0.2248 1.4009 0.061 Uiso 1 1 calc R . .
H8C H 1.4840 0.3614 1.3977 0.061 Uiso 1 1 calc R . .
C9 C 0.7648(2) 0.00051(19) 1.1064(2) 0.0149(4) Uani 1 1 d . . .
C10 C 0.7855(2) 0.06211(18) 1.00253(19) 0.0127(4) Uani 1 1 d . . .
C11 C 0.6939(2) 0.12371(19) 0.9421(2) 0.0160(4) Uani 1 1 d . . .
H11 H 0.6213 0.1174 0.9634 0.019 Uiso 1 1 calc R . .
C12 C 0.6952(2) 0.19884(19) 0.84758(19) 0.0152(4) Uani 1 1 d . . .
C13 C 0.5771(2) 0.2551(2) 0.7849(2) 0.0184(4) Uani 1 1 d . . .
C14 C 0.5282(3) 0.3007(2) 0.8758(3) 0.0270(5) Uani 1 1 d . . .
H14A H 0.6006 0.3530 0.9412 0.040 Uiso 1 1 calc R . .
H14B H 0.4943 0.2359 0.9111 0.040 Uiso 1 1 calc R . .
H14C H 0.4585 0.3424 0.8331 0.040 Uiso 1 1 calc R . .
C15 C 0.4703(3) 0.1606(2) 0.6920(3) 0.0308(6) Uani 1 1 d . . .
H15A H 0.3930 0.1926 0.6464 0.046 Uiso 1 1 calc R . .
H15B H 0.4469 0.0973 0.7353 0.046 Uiso 1 1 calc R . .
H15C H 0.5029 0.1314 0.6348 0.046 Uiso 1 1 calc R . .
C16 C 0.6150(3) 0.3543(2) 0.7187(2) 0.0265(5) Uani 1 1 d . . .
H16A H 0.6821 0.4148 0.7789 0.040 Uiso 1 1 calc R . .
H16B H 0.5378 0.3861 0.6720 0.040 Uiso 1 1 calc R . .
H16C H 0.6493 0.3257 0.6628 0.040 Uiso 1 1 calc R . .
C17 C 0.8243(3) 0.0672(2) 0.5647(2) 0.0251(5) Uani 1 1 d . . .
C18 C 0.8675(2) -0.02765(19) 0.64681(19) 0.0149(4) Uani 1 1 d . . .
C19 C 0.8670(2) -0.1307(2) 0.5938(2) 0.0176(4) Uani 1 1 d . . .
H19 H 0.8439 -0.1386 0.5081 0.021 Uiso 1 1 calc R . .
C20 C 0.8996(2) -0.22806(19) 0.6601(2) 0.0148(4) Uani 1 1 d . . .
C21 C 0.9048(2) -0.3395(2) 0.5962(2) 0.0185(4) Uani 1 1 d . . .
C22 C 0.8451(3) -0.3444(3) 0.4563(2) 0.0326(6) Uani 1 1 d . . .
H22A H 0.8497 -0.4183 0.4212 0.049 Uiso 1 1 calc R . .
H22B H 0.8940 -0.2812 0.4310 0.049 Uiso 1 1 calc R . .
H22C H 0.7536 -0.3367 0.4270 0.049 Uiso 1 1 calc R . .
C23 C 0.8338(3) -0.4412(2) 0.6360(3) 0.0369(7) Uani 1 1 d . . .
H23A H 0.7411 -0.4376 0.6068 0.055 Uiso 1 1 calc R . .
H23B H 0.8724 -0.4377 0.7256 0.055 Uiso 1 1 calc R . .
H23C H 0.8423 -0.5135 0.6012 0.055 Uiso 1 1 calc R . .
C24 C 1.0498(3) -0.3449(3) 0.6414(3) 0.0340(6) Uani 1 1 d . . .
H24A H 1.0582 -0.4171 0.6062 0.051 Uiso 1 1 calc R . .
H24B H 1.0886 -0.3418 0.7309 0.051 Uiso 1 1 calc R . .
H24C H 1.0952 -0.2794 0.6159 0.051 Uiso 1 1 calc R . .
F4 F 0.63881(14) -0.02744(14) 1.08751(14) 0.0282(3) Uani 1 1 d . . .
F5 F 0.81046(16) -0.09609(13) 1.12403(15) 0.0291(4) Uani 1 1 d . . .
F6 F 0.82512(16) 0.06732(14) 1.21225(13) 0.0291(3) Uani 1 1 d . . .
F7 F 0.70213(18) 0.07527(16) 0.54564(16) 0.0412(4) Uani 1 1 d . . .
F8 F 0.8261(2) 0.05040(15) 0.45536(14) 0.0422(5) Uani 1 1 d . . .
F9 F 0.8990(2) 0.16966(14) 0.61738(15) 0.0408(4) Uani 1 1 d . . .
C1 C 1.1332(3) 0.3963(2) 0.9038(2) 0.0250(5) Uani 1 1 d D A 1
F1 F 1.0748(7) 0.4680(5) 0.9405(5) 0.0185(10) Uiso 0.34 1 d PD A 1
F2 F 1.2315(4) 0.4627(5) 0.8849(5) 0.0126(7) Uiso 0.34 1 d PD A 1
F3 F 1.0488(9) 0.3313(7) 0.7930(7) 0.0306(11) Uiso 0.34 1 d PD A 1
F1X F 1.0349(7) 0.4416(6) 0.9222(6) 0.043(2) Uiso 0.34 1 d PD A 2
F2X F 1.2161(5) 0.4891(5) 0.9132(5) 0.0306(11) Uiso 0.34 1 d PD A 2
F3X F 1.0715(7) 0.3446(6) 0.7921(6) 0.0295(17) Uiso 0.34 1 d PD A 2
F1Y F 1.1241(9) 0.4909(7) 0.9487(7) 0.057(2) Uiso 0.32 1 d PD A 3
F2Y F 1.2325(6) 0.4321(6) 0.8605(6) 0.0335(16) Uiso 0.32 1 d PD A 3
F3Y F 1.0321(5) 0.3553(4) 0.8060(4) 0.0126(7) Uiso 0.32 1 d PD A 3


_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 O4 1.838(4) . ?
Li1 O2 1.919(4) . ?
Li1 O5 1.932(4) . ?
Li1 O3 2.096(4) . ?
Li1 Fe1 3.043(4) 2_757 ?
Fe1 O1 2.0305(16) . ?
Fe1 O5 2.0392(15) 2_757 ?
Fe1 O2 2.0466(15) . ?
Fe1 O6 2.0511(16) 2_757 ?
Fe1 O3 2.2030(15) . ?
Fe1 O3 2.2693(15) 2_757 ?
Fe1 Li1 3.043(4) 2_757 ?
O1 C4 1.252(3) . ?
O2 C2 1.279(3) . ?
O3 C10 1.310(3) . ?
O3 Fe1 2.2694(15) 2_757 ?
O4 C12 1.229(3) . ?
O5 C18 1.288(3) . ?
O5 Fe1 2.0392(15) 2_757 ?
O6 C20 1.243(3) . ?
O6 Fe1 2.0511(16) 2_757 ?
C2 C3 1.365(3) . ?
C2 C1 1.530(3) . ?
C3 C4 1.426(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.525(3) . ?
C5 C8 1.524(4) . ?
C5 C6 1.526(3) . ?
C5 C7 1.528(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 F5 1.324(3) . ?
C9 F6 1.330(3) . ?
C9 F4 1.339(2) . ?
C9 C10 1.534(3) . ?
C10 C11 1.353(3) . ?
C11 C12 1.459(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.532(3) . ?
C13 C16 1.529(3) . ?
C13 C14 1.530(3) . ?
C13 C15 1.534(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 F8 1.328(3) . ?
C17 F9 1.330(3) . ?
C17 F7 1.338(3) . ?
C17 C18 1.526(3) . ?
C18 C19 1.360(3) . ?
C19 C20 1.433(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.530(3) . ?
C21 C23 1.525(4) . ?
C21 C22 1.531(3) . ?
C21 C24 1.533(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C1 F1 1.329(5) . ?
C1 F2 1.351(5) . ?
C1 F3 1.396(7) . ?

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
O4 Li1 O2 117.6(2) . . ?
O4 Li1 O5 114.2(2) . . ?
O2 Li1 O5 128.2(2) . . ?
O4 Li1 O3 97.14(18) . . ?
O2 Li1 O3 87.88(16) . . ?
O5 Li1 O3 88.12(16) . . ?
O4 Li1 Fe1 121.16(18) . 2_757 ?
O2 Li1 Fe1 107.93(16) . 2_757 ?
O5 Li1 Fe1 41.31(9) . 2_757 ?
O3 Li1 Fe1 48.21(9) . 2_757 ?
O1 Fe1 O5 95.34(6) . 2_757 ?
O1 Fe1 O2 86.03(6) . . ?
O5 Fe1 O2 177.96(6) 2_757 . ?
O1 Fe1 O6 92.83(7) . 2_757 ?
O5 Fe1 O6 86.28(6) 2_757 2_757 ?
O2 Fe1 O6 92.14(6) . 2_757 ?
O1 Fe1 O3 163.86(6) . . ?
O5 Fe1 O3 97.00(6) 2_757 . ?
O2 Fe1 O3 81.93(6) . . ?
O6 Fe1 O3 98.30(6) 2_757 . ?
O1 Fe1 O3 92.79(6) . 2_757 ?
O5 Fe1 O3 80.99(6) 2_757 2_757 ?
O2 Fe1 O3 100.48(6) . 2_757 ?
O6 Fe1 O3 166.51(6) 2_757 2_757 ?
O3 Fe1 O3 78.95(6) . 2_757 ?
O1 Fe1 Li1 103.19(9) . 2_757 ?
O5 Fe1 Li1 38.71(9) 2_757 2_757 ?
O2 Fe1 Li1 142.39(9) . 2_757 ?
O6 Fe1 Li1 123.11(9) 2_757 2_757 ?
O3 Fe1 Li1 80.43(8) . 2_757 ?
O3 Fe1 Li1 43.52(8) 2_757 2_757 ?
C4 O1 Fe1 131.60(15) . . ?
C2 O2 Li1 136.17(18) . . ?
C2 O2 Fe1 124.94(14) . . ?
Li1 O2 Fe1 97.79(13) . . ?
C10 O3 Li1 114.33(17) . . ?
C10 O3 Fe1 129.30(13) . . ?
Li1 O3 Fe1 88.07(12) . . ?
C10 O3 Fe1 123.22(13) . 2_757 ?
Li1 O3 Fe1 88.28(12) . 2_757 ?
Fe1 O3 Fe1 101.05(6) . 2_757 ?
C12 O4 Li1 128.59(19) . . ?
C18 O5 Li1 136.26(18) . . ?
C18 O5 Fe1 123.44(14) . 2_757 ?
Li1 O5 Fe1 99.99(13) . 2_757 ?
C20 O6 Fe1 130.13(15) . 2_757 ?
O2 C2 C3 129.1(2) . . ?
O2 C2 C1 112.73(19) . . ?
C3 C2 C1 118.2(2) . . ?
C2 C3 C4 123.3(2) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
O1 C4 C3 122.2(2) . . ?
O1 C4 C5 115.94(19) . . ?
C3 C4 C5 121.90(19) . . ?
C8 C5 C4 107.6(2) . . ?
C8 C5 C6 109.6(2) . . ?
C4 C5 C6 113.59(19) . . ?
C8 C5 C7 110.0(2) . . ?
C4 C5 C7 107.00(19) . . ?
C6 C5 C7 108.9(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
F5 C9 F6 106.65(18) . . ?
F5 C9 F4 106.66(18) . . ?
F6 C9 F4 106.12(18) . . ?
F5 C9 C10 112.99(18) . . ?
F6 C9 C10 111.10(18) . . ?
F4 C9 C10 112.86(18) . . ?
O3 C10 C11 130.2(2) . . ?
O3 C10 C9 114.80(18) . . ?
C11 C10 C9 114.95(19) . . ?
C10 C11 C12 126.8(2) . . ?
C10 C11 H11 116.6 . . ?
C12 C11 H11 116.6 . . ?
O4 C12 C11 122.7(2) . . ?
O4 C12 C13 119.0(2) . . ?
C11 C12 C13 118.33(19) . . ?
C16 C13 C14 109.5(2) . . ?
C16 C13 C12 108.93(19) . . ?
C14 C13 C12 112.37(19) . . ?
C16 C13 C15 110.1(2) . . ?
C14 C13 C15 110.1(2) . . ?
C12 C13 C15 105.79(19) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F8 C17 F9 107.9(2) . . ?
F8 C17 F7 107.0(2) . . ?
F9 C17 F7 106.3(2) . . ?
F8 C17 C18 113.7(2) . . ?
F9 C17 C18 111.1(2) . . ?
F7 C17 C18 110.5(2) . . ?
O5 C18 C19 129.3(2) . . ?
O5 C18 C17 112.35(19) . . ?
C19 C18 C17 118.4(2) . . ?
C18 C19 C20 123.6(2) . . ?
C18 C19 H19 118.2 . . ?
C20 C19 H19 118.2 . . ?
O6 C20 C19 122.2(2) . . ?
O6 C20 C21 116.8(2) . . ?
C19 C20 C21 121.0(2) . . ?
C23 C21 C20 108.4(2) . . ?
C23 C21 C22 109.8(2) . . ?
C20 C21 C22 113.7(2) . . ?
C23 C21 C24 109.6(2) . . ?
C20 C21 C24 106.26(19) . . ?
C22 C21 C24 109.0(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F1 C1 F2 106.5(4) . . ?
F1 C1 F3 111.9(5) . . ?
F2 C1 F3 107.7(5) . . ?
F1 C1 C2 110.4(3) . . ?
F2 C1 C2 113.5(3) . . ?
F3 C1 C2 106.9(4) . . ?


_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.69
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.085
