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

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 1406373'
_audit_update_record             
;
2015-08-04 deposited with the CCDC.
2015-08-12 downloaded from the CCDC.
;
_chemical_name_systematic        CNC-Ni
_chemical_name_common            CNC-Ni
_chemical_formula_moiety         'C15 H16 N6 Ni,2(C F3 S O3)'
_chemical_formula_sum            'C17 H16 F6 N6 Ni O6 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         637.19

_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                   9.1515(7)
_cell_length_b                   11.4521(9)
_cell_length_c                   12.1239(9)
_cell_angle_alpha                75.583(3)
_cell_angle_beta                 71.623(3)
_cell_angle_gamma                87.992(3)
_cell_volume                     1166.55(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      29.61
_cell_measurement_temperature    150.(1)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             644

_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.81

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150(1)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            24115
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         29.81
_diffrn_reflns_theta_full        29.81
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             6470
_reflns_number_gt                5448
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0807
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_number_reflns         6470
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0385P)²+0.4192P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_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         0.664
_refine_diff_density_min         -0.490
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS-87
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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
Ni Ni1 0.26828(2) 0.40072(2) 0.31307(2) 0.01860(6) Uani d . . . 1 . .
S S1 0.90056(5) 0.80133(4) 0.80168(4) 0.02696(10) Uani d . . . 1 . .
S S2 0.44103(4) 0.21030(3) 0.69150(4) 0.02273(9) Uani d . . . 1 . .
F F1 0.90400(15) 0.88125(17) 0.98497(12) 0.0658(5) Uani d . . . 1 . .
F F2 0.90570(17) 1.02038(12) 0.82874(17) 0.0643(4) Uani d . . . 1 . .
F F3 1.10965(12) 0.92637(10) 0.83409(10) 0.0362(2) Uani d . . . 1 . .
F F4 0.41463(15) 0.10214(13) 0.91573(10) 0.0526(3) Uani d . . . 1 . .
F F5 0.43201(15) -0.01799(10) 0.80227(12) 0.0479(3) Uani d . . . 1 . .
F F6 0.63206(13) 0.08430(12) 0.78879(11) 0.0458(3) Uani d . . . 1 . .
O O1 0.97265(18) 0.85020(16) 0.67542(12) 0.0516(4) Uani d . . . 1 . .
O O2 0.96642(16) 0.69340(13) 0.85283(17) 0.0530(4) Uani d . . . 1 . .
O O3 0.73458(14) 0.79650(12) 0.84257(11) 0.0321(3) Uani d . . . 1 . .
O O4 0.27576(14) 0.20338(12) 0.72248(13) 0.0362(3) Uani d . . . 1 . .
O O5 0.50558(16) 0.31701(12) 0.70460(12) 0.0380(3) Uani d . . . 1 . .
O O6 0.52292(15) 0.17705(12) 0.58183(11) 0.0320(3) Uani d . . . 1 . .
N N3 0.00244(15) 0.52006(12) 0.31317(12) 0.0220(3) Uani d . . . 1 . .
N N5 0.25386(15) 0.54497(11) 0.20729(11) 0.0194(3) Uani d . . . 1 . .
N N4 0.50888(15) 0.53338(11) 0.13005(11) 0.0197(3) Uani d . . . 1 . .
N N2 0.62151(15) 0.38651(12) 0.21339(12) 0.0209(3) Uani d . . . 1 . .
N N1 -0.07710(15) 0.36946(12) 0.46548(12) 0.0229(3) Uani d . . . 1 . .
N N6 0.27958(15) 0.25266(12) 0.41235(12) 0.0221(3) Uani d . . . 1 . .
C C1 0.05083(18) 0.41901(14) 0.37803(14) 0.0211(3) Uani d . . . 1 . .
C C4 0.11580(18) 0.59313(14) 0.21579(14) 0.0211(3) Uani d . . . 1 . .
C C8 0.38086(18) 0.60060(14) 0.12175(13) 0.0199(3) Uani d . . . 1 . .
C C11 0.48156(17) 0.42900(13) 0.22055(13) 0.0197(3) Uani d . . . 1 . .
C C10 0.73520(18) 0.46367(15) 0.12088(14) 0.0237(3) Uani d . . . 1 . .
H H10 0.843 0.4526 0.0986 0.028 Uiso calc U . R 1 . .
C C9 0.66499(18) 0.55631(15) 0.06899(14) 0.0238(3) Uani d . . . 1 . .
H H9 0.7124 0.6233 0.0042 0.029 Uiso calc U . R 1 . .
C C13 0.65276(19) 0.27337(15) 0.28850(16) 0.0281(4) Uani d . . . 1 . .
H H13B 0.5944 0.2679 0.3728 0.042 Uiso calc U . R 1 . .
H H13C 0.7632 0.2713 0.2787 0.042 Uiso calc U . R 1 . .
H H13A 0.6216 0.2051 0.2643 0.042 Uiso calc U . R 1 . .
C C7 0.37658(19) 0.70806(14) 0.04038(14) 0.0237(3) Uani d . . . 1 . .
H H7 0.4671 0.7467 -0.0202 0.028 Uiso calc U . R 1 . .
C C6 0.2322(2) 0.75686(15) 0.05188(15) 0.0268(3) Uani d . . . 1 . .
H H6 0.2247 0.8312 -0.0019 0.032 Uiso calc U . R 1 . .
C C5 0.0991(2) 0.69998(15) 0.13964(15) 0.0256(3) Uani d . . . 1 . .
H H5 0.0011 0.7335 0.1466 0.031 Uiso calc U . R 1 . .
C C3 -0.15513(19) 0.53165(16) 0.36015(16) 0.0272(3) Uani d . . . 1 . .
H H3 -0.2153 0.5935 0.3308 0.033 Uiso calc U . R 1 . .
C C2 -0.20445(19) 0.43723(16) 0.45564(16) 0.0278(3) Uani d . . . 1 . .
H H2 -0.3076 0.4195 0.5074 0.033 Uiso calc U . R 1 . .
C C12 -0.0868(2) 0.25694(15) 0.55785(15) 0.0283(4) Uani d . . . 1 . .
H H12A -0.079 0.1882 0.5221 0.042 Uiso calc U . R 1 . .
H H12B -0.1857 0.2503 0.622 0.042 Uiso calc U . R 1 . .
H H12C -0.0023 0.2572 0.5913 0.042 Uiso calc U . R 1 . .
C C14 0.27592(17) 0.15498(14) 0.46366(14) 0.0222(3) Uani d . . . 1 . .
C C15 0.2677(2) 0.02891(15) 0.52908(17) 0.0321(4) Uani d . . . 1 . .
H H15A 0.1619 -0.0044 0.5532 0.048 Uiso calc U . R 1 . .
H H15B 0.2984 0.023 0.6007 0.048 Uiso calc U . R 1 . .
H H15C 0.3373 -0.0168 0.4774 0.048 Uiso calc U . R 1 . .
C C16 0.9563(2) 0.91354(18) 0.86592(17) 0.0306(4) Uani d . . . 1 . .
C C17 0.48168(19) 0.08859(16) 0.80564(16) 0.0298(4) 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
Ni1 N6 . 1.8397(13) ?
Ni1 N5 . 1.8514(13) ?
Ni1 C11 . 1.9120(15) ?
Ni1 C1 . 1.9207(16) ?
S1 O1 . 1.4332(14) ?
S1 O3 . 1.4400(13) ?
S1 O2 . 1.4413(15) ?
S1 C16 . 1.8203(19) ?
S2 O4 . 1.4388(13) ?
S2 O5 . 1.4401(13) ?
S2 O6 . 1.4416(12) ?
S2 C17 . 1.8232(18) ?
F1 C16 . 1.327(2) ?
F2 C16 . 1.316(2) ?
F3 C16 . 1.336(2) ?
F4 C17 . 1.327(2) ?
F5 C17 . 1.332(2) ?
F6 C17 . 1.3270(19) ?
N3 C1 . 1.373(2) ?
N3 C3 . 1.388(2) ?
N3 C4 . 1.402(2) ?
N5 C8 . 1.3398(19) ?
N5 C4 . 1.345(2) ?
N4 C11 . 1.3748(19) ?
N4 C9 . 1.3859(19) ?
N4 C8 . 1.396(2) ?
N2 C11 . 1.339(2) ?
N2 C10 . 1.3987(19) ?
N2 C13 . 1.463(2) ?
N1 C1 . 1.335(2) ?
N1 C2 . 1.397(2) ?
N1 C12 . 1.466(2) ?
N6 C14 . 1.132(2) ?
C4 C5 . 1.373(2) ?
C8 C7 . 1.381(2) ?
C10 C9 . 1.345(2) ?
C10 H10 . 0.95 ?
C9 H9 . 0.95 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C13 H13A . 0.98 ?
C7 C6 . 1.395(2) ?
C7 H7 . 0.95 ?
C6 C5 . 1.391(2) ?
C6 H6 . 0.95 ?
C5 H5 . 0.95 ?
C3 C2 . 1.340(2) ?
C3 H3 . 0.95 ?
C2 H2 . 0.95 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C14 C15 . 1.456(2) ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?

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
N6 Ni1 N5 . . 176.59(6) ?
N6 Ni1 C11 . . 98.79(6) ?
N5 Ni1 C11 . . 81.55(6) ?
N6 Ni1 C1 . . 98.02(6) ?
N5 Ni1 C1 . . 81.73(6) ?
C11 Ni1 C1 . . 163.15(7) ?
O1 S1 O3 . . 115.75(9) ?
O1 S1 O2 . . 114.74(11) ?
O3 S1 O2 . . 113.84(8) ?
O1 S1 C16 . . 102.45(9) ?
O3 S1 C16 . . 104.92(8) ?
O2 S1 C16 . . 102.91(10) ?
O4 S2 O5 . . 115.49(8) ?
O4 S2 O6 . . 114.84(8) ?
O5 S2 O6 . . 113.84(8) ?
O4 S2 C17 . . 103.96(8) ?
O5 S2 C17 . . 103.98(8) ?
O6 S2 C17 . . 102.54(8) ?
C1 N3 C3 . . 111.54(13) ?
C1 N3 C4 . . 116.87(13) ?
C3 N3 C4 . . 131.57(14) ?
C8 N5 C4 . . 120.15(13) ?
C8 N5 Ni1 . . 119.90(11) ?
C4 N5 Ni1 . . 119.94(10) ?
C11 N4 C9 . . 111.58(13) ?
C11 N4 C8 . . 116.38(13) ?
C9 N4 C8 . . 131.82(13) ?
C11 N2 C10 . . 110.55(13) ?
C11 N2 C13 . . 125.32(13) ?
C10 N2 C13 . . 124.10(13) ?
C1 N1 C2 . . 110.89(14) ?
C1 N1 C12 . . 125.49(14) ?
C2 N1 C12 . . 123.59(14) ?
C14 N6 Ni1 . . 169.69(14) ?
N1 C1 N3 . . 104.28(13) ?
N1 C1 Ni1 . . 143.67(13) ?
N3 C1 Ni1 . . 112.05(11) ?
N5 C4 C5 . . 122.15(15) ?
N5 C4 N3 . . 109.34(13) ?
C5 C4 N3 . . 128.47(15) ?
N5 C8 C7 . . 122.28(15) ?
N5 C8 N4 . . 109.70(13) ?
C7 C8 N4 . . 128.02(14) ?
N2 C11 N4 . . 104.46(13) ?
N2 C11 Ni1 . . 142.98(12) ?
N4 C11 Ni1 . . 112.47(11) ?
C9 C10 N2 . . 107.94(14) ?
C9 C10 H10 . . 126.0 ?
N2 C10 H10 . . 126.0 ?
C10 C9 N4 . . 105.45(14) ?
C10 C9 H9 . . 127.3 ?
N4 C9 H9 . . 127.3 ?
N2 C13 H13B . . 109.5 ?
N2 C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
N2 C13 H13A . . 109.5 ?
H13B C13 H13A . . 109.5 ?
H13C C13 H13A . . 109.5 ?
C8 C7 C6 . . 116.48(15) ?
C8 C7 H7 . . 121.8 ?
C6 C7 H7 . . 121.8 ?
C5 C6 C7 . . 122.01(15) ?
C5 C6 H6 . . 119.0 ?
C7 C6 H6 . . 119.0 ?
C4 C5 C6 . . 116.92(15) ?
C4 C5 H5 . . 121.5 ?
C6 C5 H5 . . 121.5 ?
C2 C3 N3 . . 105.49(15) ?
C2 C3 H3 . . 127.3 ?
N3 C3 H3 . . 127.3 ?
C3 C2 N1 . . 107.79(14) ?
C3 C2 H2 . . 126.1 ?
N1 C2 H2 . . 126.1 ?
N1 C12 H12A . . 109.5 ?
N1 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
N1 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N6 C14 C15 . . 178.60(18) ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
F2 C16 F1 . . 108.62(17) ?
F2 C16 F3 . . 107.06(16) ?
F1 C16 F3 . . 107.02(14) ?
F2 C16 S1 . . 111.87(13) ?
F1 C16 S1 . . 111.40(15) ?
F3 C16 S1 . . 110.65(12) ?
F6 C17 F4 . . 107.23(15) ?
F6 C17 F5 . . 107.84(15) ?
F4 C17 F5 . . 107.51(15) ?
F6 C17 S2 . . 110.82(12) ?
F4 C17 S2 . . 112.18(13) ?
F5 C17 S2 . . 111.06(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
C11 Ni1 N5 C8 . . . . 0.37(12) ?
C1 Ni1 N5 C8 . . . . 178.25(13) ?
C11 Ni1 N5 C4 . . . . 179.78(13) ?
C1 Ni1 N5 C4 . . . . -2.34(12) ?
C11 Ni1 N6 C14 . . . . -108.2(8) ?
C1 Ni1 N6 C14 . . . . 72.9(8) ?
C2 N1 C1 N3 . . . . 0.51(17) ?
C12 N1 C1 N3 . . . . 178.46(14) ?
C2 N1 C1 Ni1 . . . . -179.42(16) ?
C12 N1 C1 Ni1 . . . . -1.5(3) ?
C3 N3 C1 N1 . . . . -0.61(18) ?
C4 N3 C1 N1 . . . . 178.18(13) ?
C3 N3 C1 Ni1 . . . . 179.35(11) ?
C4 N3 C1 Ni1 . . . . -1.86(17) ?
C8 N5 C4 C5 . . . . -0.7(2) ?
Ni1 N5 C4 C5 . . . . 179.89(12) ?
C8 N5 C4 N3 . . . . -178.74(13) ?
Ni1 N5 C4 N3 . . . . 1.85(17) ?
C1 N3 C4 N5 . . . . 0.13(19) ?
C3 N3 C4 N5 . . . . 178.62(16) ?
C1 N3 C4 C5 . . . . -177.74(16) ?
C3 N3 C4 C5 . . . . 0.7(3) ?
C4 N5 C8 C7 . . . . 0.4(2) ?
Ni1 N5 C8 C7 . . . . 179.80(12) ?
C4 N5 C8 N4 . . . . -179.39(13) ?
Ni1 N5 C8 N4 . . . . 0.03(17) ?
C11 N4 C8 N5 . . . . -0.61(19) ?
C9 N4 C8 N5 . . . . -174.67(15) ?
C11 N4 C8 C7 . . . . 179.63(15) ?
C9 N4 C8 C7 . . . . 5.6(3) ?
C10 N2 C11 N4 . . . . 0.74(17) ?
C13 N2 C11 N4 . . . . -177.40(14) ?
C10 N2 C11 Ni1 . . . . -175.14(15) ?
C13 N2 C11 Ni1 . . . . 6.7(3) ?
C9 N4 C11 N2 . . . . -1.17(17) ?
C8 N4 C11 N2 . . . . -176.42(13) ?
C9 N4 C11 Ni1 . . . . 176.14(10) ?
C8 N4 C11 Ni1 . . . . 0.90(17) ?
C11 N2 C10 C9 . . . . -0.06(18) ?
C13 N2 C10 C9 . . . . 178.10(15) ?
N2 C10 C9 N4 . . . . -0.64(18) ?
C11 N4 C9 C10 . . . . 1.15(18) ?
C8 N4 C9 C10 . . . . 175.43(15) ?
N5 C8 C7 C6 . . . . 0.3(2) ?
N4 C8 C7 C6 . . . . -179.98(15) ?
C8 C7 C6 C5 . . . . -0.7(2) ?
N5 C4 C5 C6 . . . . 0.3(2) ?
N3 C4 C5 C6 . . . . 177.93(16) ?
C7 C6 C5 C4 . . . . 0.4(3) ?
C1 N3 C3 C2 . . . . 0.47(19) ?
C4 N3 C3 C2 . . . . -178.09(16) ?
N3 C3 C2 N1 . . . . -0.13(19) ?
C1 N1 C2 C3 . . . . -0.25(19) ?
C12 N1 C2 C3 . . . . -178.24(15) ?
O1 S1 C16 F2 . . . . 60.55(16) ?
O3 S1 C16 F2 . . . . -60.74(16) ?
O2 S1 C16 F2 . . . . 179.91(14) ?
O1 S1 C16 F1 . . . . -177.66(14) ?
O3 S1 C16 F1 . . . . 61.05(15) ?
O2 S1 C16 F1 . . . . -58.30(15) ?
O1 S1 C16 F3 . . . . -58.73(15) ?
O3 S1 C16 F3 . . . . 179.98(12) ?
O2 S1 C16 F3 . . . . 60.63(15) ?
O4 S2 C17 F6 . . . . -179.61(13) ?
O5 S2 C17 F6 . . . . -58.36(15) ?
O6 S2 C17 F6 . . . . 60.47(15) ?
O4 S2 C17 F4 . . . . -59.79(14) ?
O5 S2 C17 F4 . . . . 61.46(14) ?
O6 S2 C17 F4 . . . . -179.71(12) ?
O4 S2 C17 F5 . . . . 60.55(14) ?
O5 S2 C17 F5 . . . . -178.20(12) ?
O6 S2 C17 F5 . . . . -59.37(14) ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile and diethyl ether'
