# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2293106'
loop_
_audit_author_name
_audit_author_address
'Ralf Haiges'
;University of Southern California
United States of America
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C2 H3 F3 N O, F6 Sb'
_chemical_formula_sum            'C2 H3 F9 N O Sb'
_chemical_formula_iupac          ?
_chemical_formula_weight         349.80

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.4747(12)
_cell_length_b                   10.4829(11)
_cell_length_c                   13.1367(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.205(2)
_cell_angle_gamma                90
_cell_volume                     1575.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    120
_cell_measurement_theta_min      4.1793
_cell_measurement_theta_max      30.0130
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.396
_exptl_crystal_size_mid          0.318
_exptl_crystal_size_min          0.316
_exptl_crystal_density_diffrn    2.949
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296

_exptl_absorpt_coefficient_mu    3.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_absorpt_correction_T_min  0.5612
_exptl_absorpt_correction_T_max  0.7461

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            18920
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_full        30.56
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
;

_reflns_number_total             2403
_reflns_number_gt                2356
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0133
_refine_ls_R_factor_gt           0.0127
_refine_ls_wR_factor_gt          0.0321
_refine_ls_wR_factor_ref         0.0324
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_restrained_S_all      1.289
_refine_ls_number_reflns         2403
_refine_ls_number_parameters     139
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    refall
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0130P)²+1.6814P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.783
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXTL XT 2014/4 (Bruker AXS, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb1 0.53971(2) 0.73531(2) 0.53965(2) 0.00743(3) Uani d . . . 1 . .
H H1 0.6293(19) 0.574(2) 0.3247(18) 0.024(6) Uiso d . . . 1 . .
N N1 0.75128(11) 0.52036(12) 0.14654(9) 0.0114(2) Uani d . . . 1 . .
O O1 0.63992(9) 0.58244(10) 0.26967(8) 0.01200(18) Uani d . . . 1 . .
C C1 0.78555(11) 0.41494(13) 0.31108(10) 0.0104(2) Uani d . . . 1 . .
F F1 0.80320(8) 0.46420(9) 0.40409(6) 0.01733(18) Uani d . . . 1 . .
C C2 0.72232(11) 0.51255(12) 0.23894(10) 0.0093(2) Uani d . . . 1 . .
H H2 0.8028(19) 0.475(2) 0.1292(17) 0.025(6) Uiso d . . . 1 . .
F F2 0.71922(8) 0.31153(8) 0.31680(7) 0.01550(17) Uani d . . . 1 . .
F F3 0.88644(8) 0.38185(10) 0.27667(7) 0.01838(18) Uani d . . . 1 . .
H H3 0.7161(18) 0.572(2) 0.1091(16) 0.020(5) Uiso d . . . 1 . .
F F5 0.57568(8) 0.85227(9) 0.43796(7) 0.01536(17) Uani d . . . 1 . .
F F4 0.50814(8) 0.61198(8) 0.63692(6) 0.01383(16) Uani d . . . 1 . .
F F6 0.68690(8) 0.76237(8) 0.60781(7) 0.01509(17) Uani d . . . 1 . .
F F9 0.47277(8) 0.86451(9) 0.61389(7) 0.01809(18) Uani d . . . 1 . .
F F8 0.39390(8) 0.70219(9) 0.46829(7) 0.01624(17) Uani d . . . 1 . .
F F7 0.60482(8) 0.60287(9) 0.46226(7) 0.01504(17) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sb1 F9 . 1.8670(9) ?
Sb1 F4 . 1.8717(8) ?
Sb1 F6 . 1.8743(9) ?
Sb1 F5 . 1.8812(9) ?
Sb1 F8 . 1.8892(9) ?
Sb1 F7 . 1.9054(9) ?
N1 C2 . 1.2844(17) ?
N1 H2 . 0.80(2) ?
N1 H3 . 0.81(2) ?
O1 C2 . 1.2844(16) ?
O1 H1 . 0.75(2) ?
C1 F3 . 1.3197(15) ?
C1 F1 . 1.3283(15) ?
C1 F2 . 1.3298(16) ?
C1 C2 . 1.5397(18) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F9 Sb1 F4 . . 92.11(4) ?
F9 Sb1 F6 . . 91.80(4) ?
F4 Sb1 F6 . . 89.49(4) ?
F9 Sb1 F5 . . 91.04(4) ?
F4 Sb1 F5 . . 176.85(4) ?
F6 Sb1 F5 . . 90.21(4) ?
F9 Sb1 F8 . . 90.53(4) ?
F4 Sb1 F8 . . 90.18(4) ?
F6 Sb1 F8 . . 177.66(4) ?
F5 Sb1 F8 . . 89.99(4) ?
F9 Sb1 F7 . . 178.75(4) ?
F4 Sb1 F7 . . 87.94(4) ?
F6 Sb1 F7 . . 89.45(4) ?
F5 Sb1 F7 . . 88.91(4) ?
F8 Sb1 F7 . . 88.22(4) ?
C2 N1 H2 . . 118.5(16) ?
C2 N1 H3 . . 117.5(15) ?
H2 N1 H3 . . 124.(2) ?
C2 O1 H1 . . 114.6(18) ?
F3 C1 F1 . . 109.80(11) ?
F3 C1 F2 . . 108.98(11) ?
F1 C1 F2 . . 108.31(11) ?
F3 C1 C2 . . 110.46(11) ?
F1 C1 C2 . . 109.94(11) ?
F2 C1 C2 . . 109.31(11) ?
O1 C2 N1 . . 120.54(13) ?
O1 C2 C1 . . 120.68(12) ?
N1 C2 C1 . . 118.76(12) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
F3 C1 C2 O1 . . . . -161.41(12) ?
F1 C1 C2 O1 . . . . -40.07(17) ?
F2 C1 C2 O1 . . . . 78.69(15) ?
F3 C1 C2 N1 . . . . 20.50(17) ?
F1 C1 C2 N1 . . . . 141.83(13) ?
F2 C1 C2 N1 . . . . -99.40(14) ?

####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2293107'
loop_
_audit_author_name
_audit_author_address
'Ralf Haiges'
;University of Southern California
United States of America
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C2 H2 F3 O2, F6 Sb'
_chemical_formula_sum            'C2 H2 F9 O2 Sb'
_chemical_formula_iupac          ?
_chemical_formula_weight         350.79

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.8318(4)
_cell_length_b                   6.7790(5)
_cell_length_c                   10.4261(7)
_cell_angle_alpha                91.6940(10)
_cell_angle_beta                 90.2280(10)
_cell_angle_gamma                100.8210(10)
_cell_volume                     404.66(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7238
_cell_measurement_theta_min      3.0609
_cell_measurement_theta_max      30.5195
_cell_measurement_temperature    108.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    2.879
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             324

_exptl_absorpt_coefficient_mu    3.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_absorpt_correction_T_min  0.5765
_exptl_absorpt_correction_T_max  0.7461

_exptl_special_details           
;
;

_diffrn_ambient_temperature      108.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            10127
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
;

_reflns_number_total             2453
_reflns_number_gt                2233
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0195
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0423
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_number_reflns         2453
_refine_ls_number_parameters     135
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    refall
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0193P)²+0.2321P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.676
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXTL XT 2014/4 (Bruker AXS, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.8042(4) 0.2360(3) 0.7523(2) 0.0131(4) Uani d . . . 1 . .
C C2 0.8208(4) 0.2236(3) 0.6044(2) 0.0186(4) Uani d . . . 1 . .
O O1 0.7058(3) 0.3613(2) 0.81020(15) 0.0152(3) Uani d . . . 1 . .
H H1 0.661(6) 0.431(5) 0.770(3) 0.036(10) Uiso d . . . 1 . .
O O2 0.9040(3) 0.1143(2) 0.80952(17) 0.0174(3) Uani d . . . 1 . .
H H2 0.894(5) 0.122(5) 0.883(3) 0.030(9) Uiso d . . . 1 . .
F F1 0.7622(3) 0.0357(2) 0.56232(14) 0.0257(3) Uani d . . . 1 . .
F F2 1.0400(3) 0.2937(2) 0.57223(14) 0.0268(3) Uani d . . . 1 . .
F F3 0.6829(3) 0.3338(3) 0.55322(14) 0.0337(4) Uani d . . . 1 . .
F F4 0.5009(2) 0.6182(2) 0.71201(13) 0.0199(3) Uani d . . . 1 . .
F F5 0.1128(2) 0.8457(2) 0.94587(12) 0.0166(3) Uani d . . . 1 . .
F F6 0.2143(2) 0.4828(2) 0.89651(13) 0.0206(3) Uani d . . . 1 . .
F F7 0.0561(2) 0.6753(2) 0.71043(13) 0.0190(3) Uani d . . . 1 . .
F F8 0.3944(2) 0.98458(19) 0.74985(13) 0.0186(3) Uani d . . . 1 . .
F F9 0.5561(2) 0.8015(2) 0.94146(13) 0.0202(3) Uani d . . . 1 . .
Sb Sb1 0.30546(2) 0.73613(2) 0.82676(2) 0.01143(5) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.253(3) ?
C1 O2 . 1.258(3) ?
C1 C2 . 1.547(3) ?
C2 F1 . 1.317(3) ?
C2 F3 . 1.317(3) ?
C2 F2 . 1.325(3) ?
O1 H1 . 0.72(3) ?
O2 H2 . 0.77(3) ?
F4 Sb1 . 1.9146(13) ?
F5 Sb1 . 1.9043(12) ?
F6 Sb1 . 1.8693(13) ?
F7 Sb1 . 1.8673(13) ?
F8 Sb1 . 1.8718(13) ?
F9 Sb1 . 1.8640(13) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 O2 . . 123.0(2) ?
O1 C1 C2 . . 122.66(19) ?
O2 C1 C2 . . 114.35(18) ?
F1 C2 F3 . . 110.2(2) ?
F1 C2 F2 . . 108.83(18) ?
F3 C2 F2 . . 109.6(2) ?
F1 C2 C1 . . 110.32(19) ?
F3 C2 C1 . . 109.61(18) ?
F2 C2 C1 . . 108.24(18) ?
C1 O1 H1 . . 116.(3) ?
C1 O2 H2 . . 113.(2) ?
F9 Sb1 F7 . . 178.93(6) ?
F9 Sb1 F6 . . 91.69(6) ?
F7 Sb1 F6 . . 89.37(6) ?
F9 Sb1 F8 . . 90.12(6) ?
F7 Sb1 F8 . . 88.82(6) ?
F6 Sb1 F8 . . 177.53(6) ?
F9 Sb1 F5 . . 89.72(6) ?
F7 Sb1 F5 . . 90.32(6) ?
F6 Sb1 F5 . . 90.17(6) ?
F8 Sb1 F5 . . 91.52(6) ?
F9 Sb1 F4 . . 89.18(6) ?
F7 Sb1 F4 . . 90.83(6) ?
F6 Sb1 F4 . . 87.84(6) ?
F8 Sb1 F4 . . 90.51(6) ?
F5 Sb1 F4 . . 177.69(6) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 F1 . . . . -133.1(2) ?
O2 C1 C2 F1 . . . . 49.0(3) ?
O1 C1 C2 F3 . . . . -11.6(3) ?
O2 C1 C2 F3 . . . . 170.6(2) ?
O1 C1 C2 F2 . . . . 107.9(2) ?
O2 C1 C2 F2 . . . . -69.9(2) ?

