#------------------------------------------------------------------------------
#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2007431.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2007431
loop_
_publ_author_name
'Dickman, M. H.'
'Ward, J. P.'
'Villamena, F. A.'
'Crist, D. R.'
_publ_section_title
;
Bis(\m-{N-[(methylthio)phenylmethylene]methanamine
N-oxide}-O:O)bis[bis(1,1,1,5,5,5,-hexafluoropentane-2,4-dionato-O,
4-dionato-O,O')nickel(II)]
;
_journal_issue 7
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 929
_journal_page_last 930
_journal_volume 54
_journal_year 1998
_chemical_formula_iupac '[Ni2 (C5 H1 F6 O2)4 (C9 H11 N1 O1 S1)2]'
_chemical_formula_sum 'C19 H13 F12 N Ni O5 S'
_chemical_formula_weight 1308.14
_chemical_name_systematic
;
?
;
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 1'
_audit_creation_method SHELXL
_cell_angle_alpha 90.00
_cell_angle_beta 100.2050(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 2
_cell_length_a 11.1046(5)
_cell_length_b 15.0729(8)
_cell_length_c 14.2998(7)
_cell_measurement_reflns_used 8192
_cell_measurement_temperature 173(2)
_cell_measurement_theta_max 28.27
_cell_measurement_theta_min 1.98
_cell_volume 2355.6(2)
_computing_cell_refinement 'SAINT (Siemens, 1995)'
_computing_data_collection 'SMART (Siemens, 1995)'
_computing_data_reduction SAINT
_computing_molecular_graphics 'SHELXTL (Sheldrick, 1993)'
_computing_publication_material SHELXTL
_computing_structure_refinement 'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution 'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature 173(2)
_diffrn_measurement_device 'Siemens SMART CCD'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.026
_diffrn_reflns_av_sigmaI/netI 0.0248
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_k_max 18
_diffrn_reflns_limit_k_min -19
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 18423
_diffrn_reflns_theta_max 28.27
_diffrn_reflns_theta_min 1.98
_diffrn_standards_decay_% none
_exptl_absorpt_coefficient_mu 1.04
_exptl_absorpt_correction_T_max 0.888
_exptl_absorpt_correction_T_min 0.644
_exptl_absorpt_correction_type 'empirical (Blessing, 1995)'
_exptl_crystal_colour Green
_exptl_crystal_density_diffrn 1.844
_exptl_crystal_density_meas 'not measured'
_exptl_crystal_description Block
_exptl_crystal_F_000 1304
_exptl_crystal_size_max .30
_exptl_crystal_size_mid .24
_exptl_crystal_size_min .16
_refine_diff_density_max 0.335
_refine_diff_density_min -0.390
_refine_ls_extinction_coef 0.0053(3)
_refine_ls_extinction_method SHELXL93
_refine_ls_goodness_of_fit_all 1.030
_refine_ls_goodness_of_fit_obs 1.055
_refine_ls_hydrogen_treatment refall
_refine_ls_matrix_type full
_refine_ls_number_parameters 405
_refine_ls_number_reflns 5547
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.030
_refine_ls_restrained_S_obs 1.055
_refine_ls_R_factor_all 0.041
_refine_ls_R_factor_obs 0.031
_refine_ls_shift/esd_max 0.002
_refine_ls_shift/esd_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w = 1/[\s^2^(Fo^2^)+(0.0344P)^2^+1.4P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all 0.076
_refine_ls_wR_factor_obs 0.071
_reflns_number_observed 4700
_reflns_number_total 5547
_reflns_observed_criterion I>2\s(I)
_[local]_cod_data_source_file fr1094.cif
_[local]_cod_data_source_block fr1094
_[local]_cod_cif_authors_sg_H-M 'P 21/n'
_cod_database_code 2007431
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'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ni1 0.02510(12) 0.02186(12) 0.01860(12) 0.00356(8) 0.00413(8) 0.00202(8)
S1 0.0368(3) 0.0277(2) 0.0213(2) 0.0074(2) -0.0002(2) 0.0004(2)
O1 0.0275(6) 0.0284(6) 0.0131(5) 0.0032(5) 0.0032(4) 0.0026(5)
O2 0.0287(6) 0.0282(7) 0.0272(7) 0.0040(5) 0.0021(5) -0.0053(5)
O3 0.0275(6) 0.0265(7) 0.0209(6) 0.0046(5) 0.0020(5) 0.0000(5)
O4 0.0334(7) 0.0285(7) 0.0285(7) 0.0031(5) 0.0104(5) 0.0049(5)
O5 0.0321(7) 0.0243(6) 0.0262(6) 0.0047(5) 0.0072(5) 0.0019(5)
N1 0.0286(7) 0.0278(8) 0.0151(7) 0.0024(6) 0.0045(5) 0.0025(6)
C1 0.0465(12) 0.0369(12) 0.0209(9) 0.0157(9) 0.0093(8) 0.0029(8)
C2 0.0262(8) 0.0238(9) 0.0185(8) -0.0015(6) 0.0021(6) 0.0034(6)
C3 0.0274(8) 0.0258(9) 0.0176(8) 0.0005(7) 0.0019(6) 0.0027(7)
C4 0.0359(10) 0.0304(10) 0.0239(9) -0.0082(8) 0.0076(7) 0.0012(7)
C5 0.0377(11) 0.0391(11) 0.0243(9) -0.0121(9) 0.0049(8) -0.0048(8)
C6 0.0353(10) 0.0418(12) 0.0177(8) -0.0016(8) 0.0037(7) 0.0014(8)
C7 0.0355(10) 0.0345(11) 0.0231(9) -0.0027(8) 0.0054(7) 0.0097(8)
C8 0.0330(10) 0.0278(10) 0.0233(9) -0.0047(7) 0.0013(7) 0.0049(7)
C9 0.0459(13) 0.0413(13) 0.0327(11) 0.0167(10) -0.0027(10) 0.0046(10)
C10 0.0344(11) 0.0437(12) 0.0375(11) 0.0015(9) -0.0004(9) -0.0122(9)
C11 0.0280(9) 0.0279(10) 0.0249(9) -0.0012(7) 0.0026(7) -0.0017(7)
C12 0.0255(9) 0.0332(10) 0.0338(10) 0.0045(8) 0.0010(7) -0.0045(8)
C13 0.0295(9) 0.0253(9) 0.0228(8) 0.0047(7) 0.0055(7) 0.0004(7)
C14 0.0328(10) 0.0376(11) 0.0336(10) 0.0074(8) 0.0011(8) -0.0080(9)
C15 0.0314(9) 0.0359(11) 0.0275(9) -0.0009(8) 0.0022(7) 0.0081(8)
C16 0.0245(8) 0.0302(10) 0.0225(8) -0.0028(7) 0.0007(6) 0.0039(7)
C17 0.0309(9) 0.0268(10) 0.0305(10) 0.0004(7) 0.0027(7) 0.0058(8)
C18 0.0261(9) 0.0234(9) 0.0249(9) 0.0015(7) -0.0017(7) -0.0014(7)
C19 0.0353(10) 0.0267(10) 0.0318(10) 0.0031(8) 0.0008(8) -0.0031(8)
F1 0.0758(11) 0.114(2) 0.0300(7) -0.0210(10) -0.0069(7) -0.0038(8)
F2 0.0567(9) 0.0475(9) 0.0806(11) 0.0044(7) -0.0158(8) -0.0342(8)
F3 0.0304(7) 0.0699(10) 0.0741(10) 0.0029(6) -0.0095(6) -0.0303(8)
F4 0.0668(10) 0.0618(10) 0.0601(9) 0.0256(8) -0.0205(7) -0.0390(8)
F5 0.0540(8) 0.0280(6) 0.0629(9) 0.0083(5) 0.0174(7) 0.0030(6)
F6 0.0463(7) 0.0458(8) 0.0553(8) 0.0150(6) 0.0226(6) -0.0041(6)
F7 0.0735(9) 0.0399(8) 0.0465(8) -0.0070(7) 0.0246(7) 0.0126(6)
F8 0.0355(7) 0.1083(13) 0.0577(9) 0.0173(8) 0.0207(6) 0.0404(9)
F9 0.0804(10) 0.0597(9) 0.0260(6) -0.0213(8) 0.0110(6) -0.0025(6)
F10 0.0608(8) 0.0238(6) 0.0637(9) -0.0005(6) 0.0117(7) -0.0058(6)
F11 0.0415(7) 0.0482(8) 0.0512(8) 0.0220(6) -0.0123(6) -0.0131(6)
F12 0.0548(8) 0.0407(7) 0.0419(7) 0.0145(6) 0.0168(6) -0.0021(6)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_type_symbol
Ni1 0.63523(2) 0.047380(15) 0.510819(15) 0.02182(7) Uani d 1 Ni
S1 0.33958(4) 0.14442(3) 0.31220(3) 0.02924(11) Uani d 1 S
O1 0.47841(11) 0.01771(8) 0.41070(8) 0.0230(3) Uani d 1 O
O2 0.77056(11) 0.07451(9) 0.62213(9) 0.0284(3) Uani d 1 O
O3 0.71871(11) -0.06731(8) 0.48606(9) 0.0252(3) Uani d 1 O
O4 0.72046(12) 0.10427(9) 0.41306(9) 0.0296(3) Uani d 1 O
O5 0.55727(11) 0.16433(8) 0.53585(9) 0.0273(3) Uani d 1 O
N1 0.47144(13) 0.00412(10) 0.31610(10) 0.0238(3) Uani d 1 N
C1 0.5452(2) -0.0694(2) 0.28989(14) 0.0343(5) Uani d 1 C
C2 0.4048(2) 0.05890(12) 0.25822(12) 0.0231(3) Uani d 1 C
C3 0.3862(2) 0.04833(12) 0.15356(12) 0.0239(3) Uani d 1 C
C4 0.3186(2) -0.02263(13) 0.10932(13) 0.0298(4) Uani d 1 C
C5 0.2950(2) -0.02814(14) 0.01063(14) 0.0337(4) Uani d 1 C
C6 0.3378(2) 0.03674(14) -0.04331(13) 0.0317(4) Uani d 1 C
C7 0.4061(2) 0.10673(14) 0.00031(13) 0.0310(4) Uani d 1 C
C8 0.4298(2) 0.11328(13) 0.09860(13) 0.0285(4) Uani d 1 C
C9 0.2348(2) 0.1941(2) 0.2155(2) 0.0411(5) Uani d 1 C
C10 0.9647(2) 0.0720(2) 0.7188(2) 0.0394(5) Uani d 1 C
C11 0.8723(2) 0.03550(12) 0.63542(13) 0.0272(4) Uani d 1 C
C12 0.9085(2) -0.03796(13) 0.58905(14) 0.0313(4) Uani d 1 C
C13 0.8267(2) -0.08559(12) 0.52222(12) 0.0258(4) Uani d 1 C
C14 0.8715(2) -0.17649(15) 0.49356(14) 0.0352(4) Uani d 1 C
C15 0.7684(2) 0.20574(14) 0.30242(14) 0.0320(4) Uani d 1 C
C16 0.7058(2) 0.18377(13) 0.38712(12) 0.0262(4) Uani d 1 C
C17 0.6389(2) 0.25007(13) 0.42133(14) 0.0297(4) Uani d 1 C
C18 0.5681(2) 0.23438(12) 0.49112(13) 0.0256(4) Uani d 1 C
C19 0.4872(2) 0.31140(13) 0.51359(14) 0.0319(4) Uani d 1 C
F1 0.9443(2) 0.03749(13) 0.79988(10) 0.0752(5) Uani d 1 F
F2 0.95762(14) 0.15960(10) 0.72567(12) 0.0650(5) Uani d 1 F
F3 1.08018(12) 0.05387(11) 0.71324(12) 0.0604(4) Uani d 1 F
F4 0.80159(14) -0.20902(10) 0.41753(11) 0.0668(5) Uani d 1 F
F5 0.87156(12) -0.23540(8) 0.56378(10) 0.0474(3) Uani d 1 F
F6 0.98663(12) -0.17329(9) 0.47715(10) 0.0475(3) Uani d 1 F
F7 0.76442(14) 0.29178(9) 0.28019(10) 0.0516(4) Uani d 1 F
F8 0.88508(12) 0.18328(13) 0.31831(11) 0.0656(5) Uani d 1 F
F9 0.71454(14) 0.16215(10) 0.22594(9) 0.0552(4) Uani d 1 F
F10 0.54227(13) 0.38992(8) 0.51376(10) 0.0493(3) Uani d 1 F
F11 0.38518(12) 0.31540(9) 0.44819(10) 0.0495(3) Uani d 1 F
F12 0.45367(12) 0.30244(9) 0.59780(9) 0.0448(3) Uani d 1 F
H1A 0.528(2) -0.0776(15) 0.2243(18) 0.036(6) Uiso d 1 H
H1B 0.520(2) -0.1210(19) 0.3197(19) 0.052(7) Uiso d 1 H
H1C 0.629(3) -0.0552(18) 0.312(2) 0.058(8) Uiso d 1 H
H4 0.289(2) -0.0670(16) 0.1464(17) 0.041(6) Uiso d 1 H
H5 0.252(2) -0.0756(16) -0.0174(17) 0.041(6) Uiso d 1 H
H6 0.321(2) 0.0339(15) -0.1112(17) 0.038(6) Uiso d 1 H
H7 0.435(2) 0.1501(16) -0.0368(17) 0.039(6) Uiso d 1 H
H8 0.474(2) 0.1617(17) 0.1296(17) 0.041(6) Uiso d 1 H
H9A 0.277(3) 0.2282(19) 0.171(2) 0.063(8) Uiso d 1 H
H9B 0.189(3) 0.150(2) 0.181(2) 0.067(9) Uiso d 1 H
H9C 0.185(3) 0.231(2) 0.243(2) 0.069(9) Uiso d 1 H
H12 0.988(2) -0.0591(16) 0.6066(17) 0.043(6) Uiso d 1 H
H17 0.638(2) 0.3070(17) 0.3958(16) 0.039(6) Uiso d 1 H
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'
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
O4 Ni1 O3 . . 87.48(5) yes
O4 Ni1 O5 . . 91.16(5) yes
O3 Ni1 O5 . . 178.03(5) yes
O4 Ni1 O2 . . 94.88(5) yes
O3 Ni1 O2 . . 90.62(5) yes
O5 Ni1 O2 . . 88.07(5) yes
O4 Ni1 O1 . 3_656 168.92(5) yes
O3 Ni1 O1 . 3_656 91.84(5) yes
O5 Ni1 O1 . 3_656 89.77(5) yes
O2 Ni1 O1 . 3_656 96.19(5) yes
O4 Ni1 O1 . . 93.01(5) yes
O3 Ni1 O1 . . 92.82(5) yes
O5 Ni1 O1 . . 88.68(5) yes
O2 Ni1 O1 . . 171.53(5) yes
O1 Ni1 O1 3_656 . 75.98(5) yes
C2 S1 C9 . . 103.41(10) no
N1 O1 Ni1 . 3_656 122.31(10) yes
N1 O1 Ni1 . . 127.34(10) yes
Ni1 O1 Ni1 3_656 . 104.02(5) yes
C11 O2 Ni1 . . 123.04(12) no
C13 O3 Ni1 . . 123.51(12) no
C16 O4 Ni1 . . 123.99(12) no
C18 O5 Ni1 . . 124.17(12) no
C2 N1 O1 . . 117.61(14) no
C2 N1 C1 . . 126.7(2) no
O1 N1 C1 . . 115.68(14) no
N1 C1 H1A . . 109.4(14) no
N1 C1 H1B . . 106.5(16) no
H1A C1 H1B . . 108(2) no
N1 C1 H1C . . 107.5(17) no
H1A C1 H1C . . 113(2) no
H1B C1 H1C . . 112(2) no
N1 C2 C3 . . 122.4(2) no
N1 C2 S1 . . 115.16(13) no
C3 C2 S1 . . 122.48(13) no
C4 C3 C8 . . 119.7(2) no
C4 C3 C2 . . 120.6(2) no
C8 C3 C2 . . 119.5(2) no
C5 C4 C3 . . 119.7(2) no
C5 C4 H4 . . 120.3(14) no
C3 C4 H4 . . 120.0(14) no
C6 C5 C4 . . 120.2(2) no
C6 C5 H5 . . 121.1(15) no
C4 C5 H5 . . 118.7(15) no
C5 C6 C7 . . 120.3(2) no
C5 C6 H6 . . 120.8(14) no
C7 C6 H6 . . 119.0(14) no
C6 C7 C8 . . 120.2(2) no
C6 C7 H7 . . 119.5(14) no
C8 C7 H7 . . 120.3(14) no
C7 C8 C3 . . 119.9(2) no
C7 C8 H8 . . 121.3(14) no
C3 C8 H8 . . 118.8(14) no
S1 C9 H9A . . 113.0(16) no
S1 C9 H9B . . 109.3(18) no
H9A C9 H9B . . 108(2) no
S1 C9 H9C . . 105.9(19) no
H9A C9 H9C . . 111(2) no
H9B C9 H9C . . 110(3) no
F1 C10 F2 . . 107.7(2) no
F1 C10 F3 . . 106.7(2) no
F2 C10 F3 . . 106.2(2) no
F1 C10 C11 . . 110.2(2) no
F2 C10 C11 . . 112.0(2) no
F3 C10 C11 . . 113.6(2) no
O2 C11 C12 . . 129.1(2) no
O2 C11 C10 . . 114.2(2) no
C12 C11 C10 . . 116.6(2) no
C11 C12 C13 . . 122.0(2) no
C11 C12 H12 . . 119.1(15) no
C13 C12 H12 . . 118.7(15) no
O3 C13 C12 . . 129.1(2) no
O3 C13 C14 . . 114.7(2) no
C12 C13 C14 . . 116.0(2) no
F4 C14 F5 . . 107.1(2) no
F4 C14 F6 . . 108.1(2) no
F5 C14 F6 . . 106.3(2) no
F4 C14 C13 . . 112.4(2) no
F5 C14 C13 . . 110.3(2) no
F6 C14 C13 . . 112.2(2) no
F8 C15 F9 . . 107.5(2) no
F8 C15 F7 . . 106.3(2) no
F9 C15 F7 . . 107.1(2) no
F8 C15 C16 . . 112.1(2) no
F9 C15 C16 . . 110.1(2) no
F7 C15 C16 . . 113.4(2) no
O4 C16 C17 . . 129.3(2) no
O4 C16 C15 . . 112.7(2) no
C17 C16 C15 . . 118.0(2) no
C16 C17 C18 . . 122.4(2) no
C16 C17 H17 . . 119.7(14) no
C18 C17 H17 . . 117.9(14) no
O5 C18 C17 . . 128.7(2) no
O5 C18 C19 . . 114.7(2) no
C17 C18 C19 . . 116.5(2) no
F12 C19 F10 . . 106.9(2) no
F12 C19 F11 . . 107.5(2) no
F10 C19 F11 . . 107.0(2) no
F12 C19 C18 . . 112.4(2) no
F10 C19 C18 . . 112.7(2) no
F11 C19 C18 . . 110.0(2) no
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 Ni1 3_656 3.2904(5) yes
Ni1 O4 . 2.0134(13) yes
Ni1 O3 . 2.0222(12) yes
Ni1 O5 . 2.0236(12) yes
Ni1 O2 . 2.0277(13) yes
Ni1 O1 3_656 2.0776(12) yes
Ni1 O1 . 2.0974(12) yes
S1 C2 . 1.726(2) no
S1 C9 . 1.804(2) no
O1 N1 . 1.357(2) yes
O1 Ni1 3_656 2.0776(12) no
O2 C11 . 1.257(2) no
O3 C13 . 1.249(2) no
O4 C16 . 1.257(2) no
O5 C18 . 1.251(2) no
N1 C2 . 1.303(2) yes
N1 C1 . 1.466(2) yes
C1 H1A . 0.93(2) no
C1 H1B . 0.95(3) no
C1 H1C . 0.95(3) no
C2 C3 . 1.483(2) no
C3 C4 . 1.393(3) no
C3 C8 . 1.395(2) no
C4 C5 . 1.391(3) no
C4 H4 . 0.95(2) no
C5 C6 . 1.381(3) no
C5 H5 . 0.92(2) no
C6 C7 . 1.382(3) no
C6 H6 . 0.96(2) no
C7 C8 . 1.387(3) no
C7 H7 . 0.93(2) no
C8 H8 . 0.95(2) no
C9 H9A . 0.99(3) no
C9 H9B . 0.92(3) no
C9 H9C . 0.92(3) no
C10 F1 . 1.326(3) no
C10 F2 . 1.327(3) no
C10 F3 . 1.328(2) no
C10 C11 . 1.531(3) no
C11 C12 . 1.386(3) no
C12 C13 . 1.395(3) no
C12 H12 . 0.93(2) no
C13 C14 . 1.538(3) no
C14 F4 . 1.314(2) no
C14 F5 . 1.340(3) no
C14 F6 . 1.341(2) no
C15 F8 . 1.320(2) no
C15 F9 . 1.324(2) no
C15 F7 . 1.334(2) no
C15 C16 . 1.535(3) no
C16 C17 . 1.385(3) no
C17 C18 . 1.396(3) no
C17 H17 . 0.93(2) no
C18 C19 . 1.537(3) no
C19 F12 . 1.329(2) no
C19 F10 . 1.332(2) no
C19 F11 . 1.336(2) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C7 C8 C3 C4 -0.2(3) no
C8 C3 C4 C5 0.0(3) no
C3 C4 C5 C6 -0.4(3) no
C4 C5 C6 C7 1.1(3) no
C5 C6 C7 C8 -1.3(3) no
C6 C7 C8 C3 0.9(3) no
C7 C8 C3 C2 -175.9(2) no
C8 C3 C2 N1 -116.2(2) no
C3 C2 N1 O1 -177.33(15) no
C9 S1 C2 N1 -170.2(2) no
S1 C2 N1 O1 2.5(2) no