#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/54/4315418.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4315418
loop_
_publ_author_name
'Caleb D. Martin'
'Paul J. Ragogna'
_publ_contact_author_address
;Department of Chemistry
The University of Western Ontario
London, ON,
N6A 5B7, CANADA
;
_publ_contact_author_email       pragogna@uwo.ca
_publ_contact_author_fax         1(519)6613022
_publ_contact_author_name        'Paul J. Ragogna'
_publ_contact_author_phone       1(519)6612111x87048
_publ_section_title
;
 Reactions of α-Diimine Ligands with the in Situ Generated "S(OTf)2"
 Synthon
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4324
_journal_page_last               4330
_journal_paper_doi               10.1021/ic100320u
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C28 H20 F6 N2 O6 S3'
_chemical_formula_weight         690.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.30(3)
_cell_angle_beta                 94.40(3)
_cell_angle_gamma                108.73(3)
_cell_formula_units_Z            2
_cell_length_a                   10.446(2)
_cell_length_b                   11.972(2)
_cell_length_c                   13.970(3)
_cell_measurement_reflns_used    12794
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1477.4(8)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2001)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ scans, and ω 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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9435
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  0.9578
_exptl_absorpt_correction_T_min  0.8975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         .533
_refine_diff_density_min         -.532
_refine_diff_density_rms         .106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         5230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0754P)²+0.6709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                4145
_reflns_number_total             5230
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100320u_si_001_4.cif
_cod_data_source_block           18
_cod_original_cell_volume        1477.4(5)
_cod_database_code               4315418
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
S1 S 0.26411(7) 0.51856(6) 0.05258(5) 0.02307(18) Uani 1 1 d . . .
S2 S 0.12585(6) 0.64732(7) -0.13259(5) 0.02477(19) Uani 1 1 d . . .
S3 S 0.30447(7) 0.26951(7) -0.22266(6) 0.0299(2) Uani 1 1 d . . .
F3 F 0.23362(18) 0.13598(19) -0.43175(14) 0.0445(5) Uani 1 1 d . . .
N1 N 0.2655(2) 0.6385(2) 0.16815(17) 0.0214(5) Uani 1 1 d . . .
N2 N 0.2936(2) 0.4381(2) 0.12093(17) 0.0211(5) Uani 1 1 d . . .
C2 C 0.3024(3) 0.4975(3) 0.2256(2) 0.0217(5) Uani 1 1 d . . .
O3 O 0.2331(2) 0.3284(2) -0.14573(17) 0.0368(5) Uani 1 1 d . . .
C1 C 0.2850(2) 0.6186(3) 0.2539(2) 0.0212(5) Uani 1 1 d . . .
C26 C 0.1825(3) 0.1985(3) 0.0288(2) 0.0273(6) Uani 1 1 d . . .
H26A H 0.0951 0.2051 0.0355 0.033 Uiso 1 1 calc R . .
F6 F 0.32113(18) 0.7482(2) -0.21605(16) 0.0518(5) Uani 1 1 d . . .
O6 O -0.0039(2) 0.5357(2) -0.18030(18) 0.0430(6) Uani 1 1 d . . .
O5 O 0.2284(2) 0.6322(2) -0.06947(18) 0.0393(5) Uani 1 1 d . . .
C22 C 0.4332(3) 0.3061(3) 0.0577(2) 0.0257(6) Uani 1 1 d . . .
H22A H 0.5139 0.3846 0.0826 0.031 Uiso 1 1 calc R . .
C16 C 0.3636(3) 0.8608(3) 0.1845(2) 0.0264(6) Uani 1 1 d . . .
H16A H 0.4524 0.8553 0.1875 0.032 Uiso 1 1 calc R . .
C11 C 0.2471(3) 0.7571(3) 0.1719(2) 0.0230(6) Uani 1 1 d . . .
O4 O 0.1133(2) 0.7714(2) -0.0859(2) 0.0486(6) Uani 1 1 d . . .
C23 C 0.4410(3) 0.1828(3) 0.0117(2) 0.0284(6) Uani 1 1 d . . .
H23A H 0.5287 0.1763 0.0062 0.034 Uiso 1 1 calc R . .
C12 C 0.1156(3) 0.7595(3) 0.1670(2) 0.0296(6) Uani 1 1 d . . .
H12A H 0.0374 0.6850 0.1574 0.036 Uiso 1 1 calc R . .
C31 C 0.2959(3) 0.7141(3) 0.3636(2) 0.0240(6) Uani 1 1 d . . .
C21 C 0.3041(3) 0.3098(3) 0.0657(2) 0.0229(6) Uani 1 1 d . . .
C13 C 0.1016(3) 0.8741(3) 0.1765(2) 0.0345(7) Uani 1 1 d . . .
H13A H 0.0127 0.8795 0.1740 0.041 Uiso 1 1 calc R . .
C43 C 0.4353(3) 0.4075(3) 0.3123(2) 0.0304(6) Uani 1 1 d . . .
H43A H 0.5062 0.4241 0.2752 0.036 Uiso 1 1 calc R . .
F2 F 0.1434(3) 0.2789(3) -0.3700(2) 0.0834(8) Uani 1 1 d . . .
F5 F 0.1182(2) 0.6636(4) -0.3136(2) 0.0981(11) Uani 1 1 d . . .
F1 F 0.0661(2) 0.1011(3) -0.35612(17) 0.0797(9) Uani 1 1 d . . .
O2 O 0.3259(3) 0.1592(3) -0.2185(2) 0.0595(7) Uani 1 1 d . . .
F4 F 0.2215(3) 0.5410(3) -0.2988(2) 0.0943(10) Uani 1 1 d . . .
C25 C 0.1941(3) 0.0776(3) -0.0181(2) 0.0330(7) Uani 1 1 d . . .
H25A H 0.1130 -0.0010 -0.0451 0.040 Uiso 1 1 calc R . .
C4 C 0.1811(3) 0.1930(3) -0.3502(3) 0.0370(7) Uani 1 1 d . . .
C24 C 0.3224(3) 0.0699(3) -0.0260(2) 0.0327(7) Uani 1 1 d . . .
H24A H 0.3289 -0.0138 -0.0577 0.039 Uiso 1 1 calc R . .
C42 C 0.3210(3) 0.4400(3) 0.2988(2) 0.0266(6) Uani 1 1 d . . .
C44 C 0.4442(3) 0.3510(3) 0.3801(3) 0.0381(7) Uani 1 1 d . . .
H44A H 0.5221 0.3289 0.3902 0.046 Uiso 1 1 calc R . .
C3 C 0.1994(3) 0.6496(3) -0.2460(3) 0.0396(8) Uani 1 1 d . . .
C15 C 0.3463(3) 0.9748(3) 0.1927(2) 0.0356(7) Uani 1 1 d . . .
H15A H 0.4242 1.0485 0.2004 0.043 Uiso 1 1 calc R . .
C14 C 0.2168(3) 0.9809(3) 0.1896(2) 0.0373(7) Uani 1 1 d . . .
H14A H 0.2065 1.0596 0.1967 0.045 Uiso 1 1 calc R . .
C32 C 0.1803(3) 0.7342(3) 0.3979(3) 0.0440(8) Uani 1 1 d . . .
H32A H 0.0912 0.6887 0.3499 0.053 Uiso 1 1 calc R . .
C34 C 0.3257(3) 0.8892(3) 0.5725(2) 0.0388(8) Uani 1 1 d . . .
H34A H 0.3360 0.9484 0.6449 0.047 Uiso 1 1 calc R . .
O1 O 0.4217(2) 0.3620(3) -0.2344(2) 0.0634(8) Uani 1 1 d . . .
C45 C 0.3416(4) 0.3265(4) 0.4333(3) 0.0453(8) Uani 1 1 d . . .
H45A H 0.3473 0.2848 0.4780 0.054 Uiso 1 1 calc R . .
C36 C 0.4258(3) 0.7830(3) 0.4327(2) 0.0372(7) Uani 1 1 d . . .
H36A H 0.5048 0.7700 0.4088 0.045 Uiso 1 1 calc R . .
C46 C 0.2297(4) 0.3621(4) 0.4224(3) 0.0495(9) Uani 1 1 d . . .
H46A H 0.1604 0.3470 0.4611 0.059 Uiso 1 1 calc R . .
C35 C 0.4398(3) 0.8709(3) 0.5367(3) 0.0430(8) Uani 1 1 d . . .
H35A H 0.5293 0.9194 0.5841 0.052 Uiso 1 1 calc R . .
C33 C 0.1974(4) 0.8217(4) 0.5033(3) 0.0507(9) Uani 1 1 d . . .
H33A H 0.1188 0.8351 0.5280 0.061 Uiso 1 1 calc R . .
C41 C 0.2189(3) 0.4193(3) 0.3556(3) 0.0395(8) Uani 1 1 d . . .
H41A H 0.1426 0.4444 0.3483 0.047 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 S1 N1 88.80(11) . . ?
N2 S1 O5 174.36(9) . . ?
N1 S1 O5 96.37(10) . . ?
N2 S1 O3 96.73(9) . . ?
N1 S1 O3 172.53(9) . . ?
O5 S1 O3 78.32(7) . . ?
O4 S2 O6 114.71(15) . . ?
O4 S2 O5 115.20(16) . . ?
O6 S2 O5 114.43(14) . . ?
O4 S2 C3 103.18(16) . . ?
O6 S2 C3 104.11(15) . . ?
O5 S2 C3 102.99(14) . . ?
O2 S3 O1 115.16(18) . . ?
O2 S3 O3 115.05(15) . . ?
O1 S3 O3 114.53(15) . . ?
O2 S3 C4 101.98(16) . . ?
O1 S3 C4 103.59(16) . . ?
O3 S3 C4 104.16(13) . . ?
C1 N1 C11 123.3(2) . . ?
C1 N1 S1 115.23(18) . . ?
C11 N1 S1 121.42(17) . . ?
C2 N2 C21 124.1(2) . . ?
C2 N2 S1 115.11(18) . . ?
C21 N2 S1 120.81(17) . . ?
N2 C2 C1 110.4(2) . . ?
N2 C2 C42 123.5(2) . . ?
C1 C2 C42 126.0(2) . . ?
S3 O3 S1 145.18(13) . . ?
N1 C1 C2 110.4(2) . . ?
N1 C1 C31 123.9(2) . . ?
C2 C1 C31 125.6(2) . . ?
C25 C26 C21 117.2(2) . . ?
C25 C26 H26A 121.4 . . ?
C21 C26 H26A 121.4 . . ?
S2 O5 S1 144.09(12) . . ?
C21 C22 C23 117.4(3) . . ?
C21 C22 H22A 121.3 . . ?
C23 C22 H22A 121.3 . . ?
C11 C16 C15 117.2(3) . . ?
C11 C16 H16A 121.4 . . ?
C15 C16 H16A 121.4 . . ?
C16 C11 C12 123.9(3) . . ?
C16 C11 N1 117.5(2) . . ?
C12 C11 N1 118.5(2) . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23A 119.8 . . ?
C22 C23 H23A 119.8 . . ?
C11 C12 C13 117.7(3) . . ?
C11 C12 H12A 121.1 . . ?
C13 C12 H12A 121.1 . . ?
C36 C31 C32 120.4(3) . . ?
C36 C31 C1 117.7(2) . . ?
C32 C31 C1 121.9(2) . . ?
C22 C21 C26 123.8(3) . . ?
C22 C21 N2 118.7(2) . . ?
C26 C21 N2 117.4(2) . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13A 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C44 C43 C42 119.1(3) . . ?
C44 C43 H43A 120.4 . . ?
C42 C43 H43A 120.4 . . ?
C24 C25 C26 120.7(3) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
F1 C4 F2 106.5(3) . . ?
F1 C4 F3 106.6(3) . . ?
F2 C4 F3 106.5(3) . . ?
F1 C4 S3 112.7(2) . . ?
F2 C4 S3 112.4(2) . . ?
F3 C4 S3 111.7(2) . . ?
C23 C24 C25 120.5(3) . . ?
C23 C24 H24A 119.7 . . ?
C25 C24 H24A 119.7 . . ?
C43 C42 C41 120.4(3) . . ?
C43 C42 C2 122.2(2) . . ?
C41 C42 C2 117.4(2) . . ?
C45 C44 C43 120.5(3) . . ?
C45 C44 H44A 119.7 . . ?
C43 C44 H44A 119.7 . . ?
F5 C3 F4 108.5(3) . . ?
F5 C3 F6 106.3(3) . . ?
F4 C3 F6 106.0(3) . . ?
F5 C3 S2 111.6(2) . . ?
F4 C3 S2 111.9(2) . . ?
F6 C3 S2 112.2(2) . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C33 C32 C31 118.8(3) . . ?
C33 C32 H32A 120.6 . . ?
C31 C32 H32A 120.6 . . ?
C33 C34 C35 119.5(3) . . ?
C33 C34 H34A 120.2 . . ?
C35 C34 H34A 120.2 . . ?
C44 C45 C46 120.5(3) . . ?
C44 C45 H45A 119.7 . . ?
C46 C45 H45A 119.7 . . ?
C35 C36 C31 119.5(3) . . ?
C35 C36 H36A 120.3 . . ?
C31 C36 H36A 120.3 . . ?
C41 C46 C45 120.0(3) . . ?
C41 C46 H46A 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C34 C35 C36 120.7(3) . . ?
C34 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 H33A 119.5 . . ?
C32 C33 H33A 119.5 . . ?
C46 C41 C42 119.4(3) . . ?
C46 C41 H41A 120.3 . . ?
C42 C41 H41A 120.3 . . ?
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
S1 N2 1.676(2) . ?
S1 N1 1.679(2) . ?
S1 O5 2.638(2) . ?
S1 O3 2.713(2) . ?
S2 O4 1.422(2) . ?
S2 O6 1.436(2) . ?
S2 O5 1.437(2) . ?
S2 C3 1.819(3) . ?
S3 O2 1.430(2) . ?
S3 O1 1.433(3) . ?
S3 O3 1.438(2) . ?
S3 C4 1.809(3) . ?
F3 C4 1.337(4) . ?
N1 C1 1.325(3) . ?
N1 C11 1.475(3) . ?
N2 C2 1.329(3) . ?
N2 C21 1.466(3) . ?
C2 C1 1.421(4) . ?
C2 C42 1.472(4) . ?
C1 C31 1.473(4) . ?
C26 C25 1.384(4) . ?
C26 C21 1.387(4) . ?
C26 H26A 0.9500 . ?
F6 C3 1.322(4) . ?
C22 C21 1.376(4) . ?
C22 C23 1.390(4) . ?
C22 H22A 0.9500 . ?
C16 C11 1.370(4) . ?
C16 C15 1.395(4) . ?
C16 H16A 0.9500 . ?
C11 C12 1.380(4) . ?
C23 C24 1.379(4) . ?
C23 H23A 0.9500 . ?
C12 C13 1.382(4) . ?
C12 H12A 0.9500 . ?
C31 C36 1.380(4) . ?
C31 C32 1.389(4) . ?
C13 C14 1.382(4) . ?
C13 H13A 0.9500 . ?
C43 C44 1.378(4) . ?
C43 C42 1.391(4) . ?
C43 H43A 0.9500 . ?
F2 C4 1.326(4) . ?
F5 C3 1.318(4) . ?
F1 C4 1.313(4) . ?
F4 C3 1.321(4) . ?
C25 C24 1.383(4) . ?
C25 H25A 0.9500 . ?
C24 H24A 0.9500 . ?
C42 C41 1.395(4) . ?
C44 C45 1.371(5) . ?
C44 H44A 0.9500 . ?
C15 C14 1.376(4) . ?
C15 H15A 0.9500 . ?
C14 H14A 0.9500 . ?
C32 C33 1.385(4) . ?
C32 H32A 0.9500 . ?
C34 C33 1.369(5) . ?
C34 C35 1.376(5) . ?
C34 H34A 0.9500 . ?
C45 C46 1.383(5) . ?
C45 H45A 0.9500 . ?
C36 C35 1.377(4) . ?
C36 H36A 0.9500 . ?
C46 C41 1.376(5) . ?
C46 H46A 0.9500 . ?
C35 H35A 0.9500 . ?
C33 H33A 0.9500 . ?
C41 H41A 0.9500 . ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 S1 N1 C1 -0.92(19) . . . . ?
O5 S1 N1 C1 -178.66(17) . . . . ?
O3 S1 N1 C1 137.0(7) . . . . ?
N2 S1 N1 C11 178.6(2) . . . . ?
O5 S1 N1 C11 0.88(19) . . . . ?
O3 S1 N1 C11 -43.5(8) . . . . ?
N1 S1 N2 C2 0.74(19) . . . . ?
O5 S1 N2 C2 157.3(9) . . . . ?
O3 S1 N2 C2 -174.23(17) . . . . ?
N1 S1 N2 C21 179.06(19) . . . . ?
O5 S1 N2 C21 -24.4(10) . . . . ?
O3 S1 N2 C21 4.09(19) . . . . ?
C21 N2 C2 C1 -178.7(2) . . . . ?
S1 N2 C2 C1 -0.4(3) . . . . ?
C21 N2 C2 C42 -1.4(4) . . . . ?
S1 N2 C2 C42 176.9(2) . . . . ?
O2 S3 O3 S1 93.0(3) . . . . ?
O1 S3 O3 S1 -43.9(3) . . . . ?
C4 S3 O3 S1 -156.3(2) . . . . ?
N2 S1 O3 S3 -79.8(2) . . . . ?
N1 S1 O3 S3 142.6(7) . . . . ?
O5 S1 O3 S3 97.4(2) . . . . ?
C11 N1 C1 C2 -178.7(2) . . . . ?
S1 N1 C1 C2 0.9(3) . . . . ?
C11 N1 C1 C31 -2.3(4) . . . . ?
S1 N1 C1 C31 177.20(19) . . . . ?
N2 C2 C1 N1 -0.3(3) . . . . ?
C42 C2 C1 N1 -177.5(2) . . . . ?
N2 C2 C1 C31 -176.5(2) . . . . ?
C42 C2 C1 C31 6.2(4) . . . . ?
O4 S2 O5 S1 106.1(2) . . . . ?
O6 S2 O5 S1 -30.0(3) . . . . ?
C3 S2 O5 S1 -142.3(2) . . . . ?
N2 S1 O5 S2 115.6(9) . . . . ?
N1 S1 O5 S2 -88.0(3) . . . . ?
O3 S1 O5 S2 86.7(2) . . . . ?
C15 C16 C11 C12 0.0(4) . . . . ?
C15 C16 C11 N1 -177.3(2) . . . . ?
C1 N1 C11 C16 92.2(3) . . . . ?
S1 N1 C11 C16 -87.3(3) . . . . ?
C1 N1 C11 C12 -85.3(3) . . . . ?
S1 N1 C11 C12 95.2(3) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
C16 C11 C12 C13 -0.7(4) . . . . ?
N1 C11 C12 C13 176.6(2) . . . . ?
N1 C1 C31 C36 -106.2(3) . . . . ?
C2 C1 C31 C36 69.6(4) . . . . ?
N1 C1 C31 C32 74.6(4) . . . . ?
C2 C1 C31 C32 -109.7(3) . . . . ?
C23 C22 C21 C26 -1.3(4) . . . . ?
C23 C22 C21 N2 175.5(2) . . . . ?
C25 C26 C21 C22 0.3(4) . . . . ?
C25 C26 C21 N2 -176.6(2) . . . . ?
C2 N2 C21 C22 -89.1(3) . . . . ?
S1 N2 C21 C22 92.8(3) . . . . ?
C2 N2 C21 C26 88.0(3) . . . . ?
S1 N2 C21 C26 -90.2(3) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C21 C26 C25 C24 0.8(4) . . . . ?
O2 S3 C4 F1 58.4(3) . . . . ?
O1 S3 C4 F1 178.3(2) . . . . ?
O3 S3 C4 F1 -61.6(3) . . . . ?
O2 S3 C4 F2 178.7(2) . . . . ?
O1 S3 C4 F2 -61.4(3) . . . . ?
O3 S3 C4 F2 58.7(3) . . . . ?
O2 S3 C4 F3 -61.7(3) . . . . ?
O1 S3 C4 F3 58.2(3) . . . . ?
O3 S3 C4 F3 178.3(2) . . . . ?
C22 C23 C24 C25 -0.4(5) . . . . ?
C26 C25 C24 C23 -0.7(5) . . . . ?
C44 C43 C42 C41 1.9(5) . . . . ?
C44 C43 C42 C2 -178.4(3) . . . . ?
N2 C2 C42 C43 59.6(4) . . . . ?
C1 C2 C42 C43 -123.5(3) . . . . ?
N2 C2 C42 C41 -120.7(3) . . . . ?
C1 C2 C42 C41 56.2(4) . . . . ?
C42 C43 C44 C45 0.3(5) . . . . ?
O4 S2 C3 F5 -59.5(3) . . . . ?
O6 S2 C3 F5 60.6(3) . . . . ?
O5 S2 C3 F5 -179.7(3) . . . . ?
O4 S2 C3 F4 178.7(2) . . . . ?
O6 S2 C3 F4 -61.2(3) . . . . ?
O5 S2 C3 F4 58.5(3) . . . . ?
O4 S2 C3 F6 59.7(3) . . . . ?
O6 S2 C3 F6 179.8(2) . . . . ?
O5 S2 C3 F6 -60.5(3) . . . . ?
C11 C16 C15 C14 1.0(4) . . . . ?
C16 C15 C14 C13 -1.2(5) . . . . ?
C12 C13 C14 C15 0.5(5) . . . . ?
C36 C31 C32 C33 -1.8(5) . . . . ?
C1 C31 C32 C33 177.5(3) . . . . ?
C43 C44 C45 C46 -2.1(5) . . . . ?
C32 C31 C36 C35 0.9(5) . . . . ?
C1 C31 C36 C35 -178.4(3) . . . . ?
C44 C45 C46 C41 1.8(6) . . . . ?
C33 C34 C35 C36 -1.6(6) . . . . ?
C31 C36 C35 C34 0.9(5) . . . . ?
C35 C34 C33 C32 0.6(6) . . . . ?
C31 C32 C33 C34 1.1(6) . . . . ?
C45 C46 C41 C42 0.4(6) . . . . ?
C43 C42 C41 C46 -2.2(5) . . . . ?
C2 C42 C41 C46 178.0(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660973
