#------------------------------------------------------------------------------
#$Date: 2025-08-19 21:30:04 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301811 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/14/4001416.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_4001416
loop_
_publ_author_name
'Mamada, Masashi'
'Nishida, Jun-ichi'
'Kumaki, Daisuke'
'Tokito, Shizuo'
'Yamashita, Yoshiro'
_publ_section_title
;
 n-Type Organic Field-Effect Transistors with High Electron Mobilities
 Based on Thiazole−Thiazolothiazole Conjugated Molecules
;
_journal_issue                   22
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5404
_journal_paper_doi               10.1021/cm071505s
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'C24 H10 F6 N4 S4'
_chemical_formula_weight         596.60
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                89.06(6)
_cell_angle_beta                 97.98(7)
_cell_angle_gamma                97.16(7)
_cell_formula_units_Z            3
_cell_length_a                   5.914(10)
_cell_length_b                   12.19(2)
_cell_length_c                   23.72(3)
_cell_measurement_reflns_used    11686
_cell_measurement_temperature    93.2
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     1680(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9918
_diffrn_measured_fraction_theta_max 0.9918
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16361
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.19
_refine_diff_density_min         -1.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7638
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.0104
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.02000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                3588
_reflns_number_total             7638
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            cm071505s-file003.cif
_cod_data_source_block           1_
_cod_original_cell_volume        1679(15)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C24 H10 F6 N4 S4 '
_cod_database_code               4001416
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_calc_flag
S(1) S -0.3174(2) 0.59956(8) 0.16142(4) 0.0222(3) Uani 1.00 d
S(2) S 0.2780(2) 0.74385(8) 0.10589(4) 0.0218(3) Uani 1.00 d
S(3) S -0.1625(2) 0.85228(8) -0.04311(4) 0.0216(3) Uani 1.00 d
S(4) S 0.1230(2) 0.50421(8) 0.31429(4) 0.0240(3) Uani 1.00 d
S(5) S 0.7054(2) 0.42370(8) 0.02788(4) 0.0207(3) Uani 1.00 d
S(6) S 1.1539(2) 0.32274(8) 0.17811(4) 0.0216(3) Uani 1.00 d
F(1) F -0.4743(5) 1.0764(2) -0.32350(9) 0.0397(8) Uani 1.00 d
F(2) F -0.4870(4) 1.2180(2) -0.27308(10) 0.0389(8) Uani 1.00 d
F(3) F -0.1877(4) 1.2060(2) -0.31374(10) 0.0431(8) Uani 1.00 d
F(4) F 0.1483(7) 0.3163(3) 0.6193(1) 0.091(1) Uani 1.00 d
F(5) F 0.2057(7) 0.1708(2) 0.5847(1) 0.091(1) Uani 1.00 d
F(6) F 0.4669(6) 0.3004(4) 0.5952(1) 0.113(1) Uani 1.00 d
F(7) F 1.1683(6) 0.0649(3) 0.4721(1) 0.080(1) Uani 1.00 d
F(8) F 1.2897(8) -0.0508(3) 0.4297(1) 0.105(2) Uani 1.00 d
F(9) F 1.4993(7) 0.0917(5) 0.4527(2) 0.184(2) Uani 1.00 d
N(1) N 0.1260(6) 0.6183(2) 0.1975(1) 0.0201(9) Uani 1.00 d
N(2) N -0.1637(6) 0.7227(2) 0.0685(1) 0.0195(9) Uani 1.00 d
N(3) N 0.2388(6) 0.9439(2) -0.0606(1) 0.0227(9) Uani 1.00 d
N(4) N -0.2806(6) 0.4274(3) 0.3352(1) 0.032(1) Uani 1.00 d
N(5) N 1.1478(5) 0.4495(2) 0.0643(1) 0.0183(8) Uani 1.00 d
N(6) N 0.7519(6) 0.2372(3) 0.1972(1) 0.0261(10) Uani 1.00 d
C(1) C -0.1294(7) 0.6685(3) 0.1195(1) 0.019(1) Uani 1.00 d
C(2) C -0.0768(7) 0.5786(3) 0.2110(1) 0.0187(10) Uani 1.00 d
C(3) C 0.0910(6) 0.6696(3) 0.1462(1) 0.0178(10) Uani 1.00 d
C(4) C 0.0390(7) 0.7669(3) 0.0566(1) 0.0178(10) Uani 1.00 d
C(5) C 0.0698(7) 0.8322(3) 0.0060(1) 0.019(1) Uani 1.00 d
C(6) C 0.2647(7) 0.8851(3) -0.0104(2) 0.022(1) Uani 1.00 d
C(7) C 0.0213(7) 0.9333(3) -0.0827(2) 0.020(1) Uani 1.00 d
C(8) C -0.0683(7) 0.9859(3) -0.1354(1) 0.019(1) Uani 1.00 d
C(9) C 0.0752(7) 1.0587(3) -0.1643(2) 0.021(1) Uani 1.00 d
C(10) C -0.0098(7) 1.1099(3) -0.2137(2) 0.023(1) Uani 1.00 d
C(11) C -0.2407(7) 1.0892(3) -0.2349(1) 0.019(1) Uani 1.00 d
C(12) C -0.3870(7) 1.0169(3) -0.2069(2) 0.026(1) Uani 1.00 d
C(13) C -0.3008(7) 0.9659(3) -0.1573(2) 0.022(1) Uani 1.00 d
C(14) C -0.3423(8) 1.1476(3) -0.2863(2) 0.028(1) Uani 1.00 d
C(15) C -0.1069(7) 0.5212(3) 0.2637(1) 0.0178(10) Uani 1.00 d
C(16) C -0.3049(7) 0.4753(3) 0.2824(2) 0.031(1) Uani 1.00 d
C(17) C -0.0643(7) 0.4367(3) 0.3570(2) 0.022(1) Uani 1.00 d
C(18) C 0.0180(7) 0.3956(3) 0.4137(2) 0.024(1) Uani 1.00 d
C(19) C -0.1321(8) 0.3387(5) 0.4457(2) 0.065(2) Uani 1.00 d
C(20) C -0.0563(9) 0.3013(5) 0.4996(2) 0.063(2) Uani 1.00 d
C(21) C 0.1666(8) 0.3197(3) 0.5218(2) 0.027(1) Uani 1.00 d
C(22) C 0.3191(9) 0.3734(5) 0.4904(2) 0.072(2) Uani 1.00 d
C(23) C 0.2447(9) 0.4106(5) 0.4361(2) 0.070(2) Uani 1.00 d
C(24) C 0.2476(8) 0.2775(4) 0.5799(2) 0.034(1) Uani 1.00 d
C(25) C 0.8889(6) 0.4976(3) -0.0134(1) 0.018(1) Uani 1.00 d
C(26) C 0.9477(7) 0.4046(3) 0.0771(1) 0.0165(10) Uani 1.00 d
C(27) C 0.9212(7) 0.3420(3) 0.1285(1) 0.018(1) Uani 1.00 d
C(28) C 0.7254(7) 0.2911(3) 0.1465(2) 0.022(1) Uani 1.00 d
C(29) C 0.9686(7) 0.2469(3) 0.2192(2) 0.020(1) Uani 1.00 d
C(30) C 1.0555(7) 0.1982(3) 0.2740(1) 0.019(1) Uani 1.00 d
C(31) C 0.9032(7) 0.1341(3) 0.3045(2) 0.031(1) Uani 1.00 d
C(32) C 0.9819(8) 0.0889(4) 0.3561(2) 0.035(1) Uani 1.00 d
C(33) C 1.2112(8) 0.1067(3) 0.3779(2) 0.029(1) Uani 1.00 d
C(34) C 1.3613(8) 0.1712(4) 0.3482(2) 0.047(2) Uani 1.00 d
C(35) C 1.2857(8) 0.2163(4) 0.2965(2) 0.039(1) Uani 1.00 d
C(36) C 1.2963(10) 0.0570(4) 0.4330(2) 0.047(2) Uani 1.00 d
H(1) H 0.4128 0.8845 0.0122 0.0253 Uiso 1.00 calc
H(2) H 0.2358 1.0745 -0.1493 0.0252 Uiso 1.00 calc
H(3) H 0.0916 1.1601 -0.2332 0.0274 Uiso 1.00 calc
H(4) H -0.5487 1.0022 -0.2219 0.0311 Uiso 1.00 calc
H(5) H -0.4023 0.9153 -0.1379 0.0272 Uiso 1.00 calc
H(6) H -0.4536 0.4762 0.2600 0.0360 Uiso 1.00 calc
H(7) H -0.2926 0.3246 0.4299 0.0728 Uiso 1.00 calc
H(8) H -0.1646 0.2608 0.5214 0.0706 Uiso 1.00 calc
H(9) H 0.4798 0.3863 0.5062 0.0780 Uiso 1.00 calc
H(10) H 0.3557 0.4461 0.4132 0.0835 Uiso 1.00 calc
H(11) H 0.5762 0.2918 0.1244 0.0273 Uiso 1.00 calc
H(12) H 0.7422 0.1218 0.2896 0.0339 Uiso 1.00 calc
H(13) H 0.8758 0.0429 0.3768 0.0410 Uiso 1.00 calc
H(14) H 1.5225 0.1845 0.3639 0.0550 Uiso 1.00 calc
H(15) H 1.3923 0.2586 0.2749 0.0456 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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
C(1) S(1) C(2) 87.7(2) . . yes
C(3) S(2) C(4) 88.1(2) . . yes
C(5) S(3) C(7) 89.1(2) . . yes
C(15) S(4) C(17) 89.3(2) . . yes
C(25) S(5) C(26) 87.8(2) . . yes
C(27) S(6) C(29) 89.1(2) . . yes
C(2) N(1) C(3) 107.7(3) . . yes
C(1) N(2) C(4) 107.7(3) . . yes
C(6) N(3) C(7) 109.9(3) . . yes
C(16) N(4) C(17) 110.4(3) . . yes
C(25) N(5) C(26) 108.1(3) 2_765 . yes
C(28) N(6) C(29) 110.6(3) . . yes
S(1) C(1) N(2) 132.3(3) . . yes
S(1) C(1) C(3) 109.4(3) . . yes
N(2) C(1) C(3) 118.2(3) . . yes
S(1) C(2) N(1) 116.6(3) . . yes
S(1) C(2) C(15) 120.2(3) . . yes
N(1) C(2) C(15) 123.2(3) . . yes
S(2) C(3) N(1) 132.0(3) . . yes
S(2) C(3) C(1) 109.4(3) . . yes
N(1) C(3) C(1) 118.6(3) . . yes
S(2) C(4) N(2) 116.5(3) . . yes
S(2) C(4) C(5) 120.2(3) . . yes
N(2) C(4) C(5) 123.3(3) . . yes
S(3) C(5) C(4) 120.3(3) . . yes
S(3) C(5) C(6) 110.3(3) . . yes
C(4) C(5) C(6) 129.4(4) . . yes
N(3) C(6) C(5) 116.1(4) . . yes
N(3) C(6) H(1) 121.4 . . no
C(5) C(6) H(1) 122.4 . . no
S(3) C(7) N(3) 114.6(3) . . yes
S(3) C(7) C(8) 120.8(3) . . yes
N(3) C(7) C(8) 124.6(3) . . yes
C(7) C(8) C(9) 120.8(4) . . yes
C(7) C(8) C(13) 120.8(3) . . yes
C(9) C(8) C(13) 118.5(3) . . yes
C(8) C(9) C(10) 120.9(4) . . yes
C(8) C(9) H(2) 119.5 . . no
C(10) C(9) H(2) 119.6 . . no
C(9) C(10) C(11) 120.0(4) . . yes
C(9) C(10) H(3) 120.0 . . no
C(11) C(10) H(3) 120.1 . . no
C(10) C(11) C(12) 120.1(3) . . yes
C(10) C(11) C(14) 121.7(4) . . yes
C(12) C(11) C(14) 118.1(4) . . yes
C(11) C(12) C(13) 119.6(4) . . yes
C(11) C(12) H(4) 120.0 . . no
C(13) C(12) H(4) 120.3 . . no
C(8) C(13) C(12) 120.9(4) . . yes
C(8) C(13) H(5) 119.4 . . no
C(12) C(13) H(5) 119.7 . . no
F(1) C(14) F(2) 104.3(3) . . yes
F(1) C(14) F(3) 107.9(3) . . yes
F(1) C(14) C(11) 111.4(3) . . yes
F(2) C(14) F(3) 106.8(3) . . yes
F(2) C(14) C(11) 111.9(3) . . yes
F(3) C(14) C(11) 113.9(4) . . yes
S(4) C(15) C(2) 121.4(3) . . yes
S(4) C(15) C(16) 109.6(3) . . yes
C(2) C(15) C(16) 129.0(4) . . yes
N(4) C(16) C(15) 116.0(4) . . yes
N(4) C(16) H(6) 121.7 . . no
C(15) C(16) H(6) 122.3 . . no
S(4) C(17) N(4) 114.7(3) . . yes
S(4) C(17) C(18) 121.6(3) . . yes
N(4) C(17) C(18) 123.7(4) . . yes
C(17) C(18) C(19) 120.4(4) . . yes
C(17) C(18) C(23) 122.0(4) . . yes
C(19) C(18) C(23) 117.5(4) . . yes
C(18) C(19) C(20) 120.8(5) . . yes
C(18) C(19) H(7) 118.8 . . no
C(20) C(19) H(7) 120.4 . . no
C(19) C(20) C(21) 121.1(4) . . yes
C(19) C(20) H(8) 119.7 . . no
C(21) C(20) H(8) 119.3 . . no
C(20) C(21) C(22) 119.1(4) . . yes
C(20) C(21) C(24) 120.7(4) . . yes
C(22) C(21) C(24) 120.1(4) . . yes
C(21) C(22) C(23) 120.2(5) . . yes
C(21) C(22) H(9) 119.3 . . no
C(23) C(22) H(9) 120.5 . . no
C(18) C(23) C(22) 121.3(4) . . yes
C(18) C(23) H(10) 119.0 . . no
C(22) C(23) H(10) 119.7 . . no
F(4) C(24) F(5) 104.5(4) . . yes
F(4) C(24) F(6) 106.6(4) . . yes
F(4) C(24) C(21) 112.8(4) . . yes
F(5) C(24) F(6) 105.1(4) . . yes
F(5) C(24) C(21) 113.5(4) . . yes
F(6) C(24) C(21) 113.6(4) . . yes
S(5) C(25) N(5) 132.5(3) . 2_765 yes
S(5) C(25) C(25) 109.6(4) . 2_765 yes
N(5) C(25) C(25) 117.8(4) 2_765 2_765 yes
S(5) C(26) N(5) 116.6(3) . . yes
S(5) C(26) C(27) 120.1(3) . . yes
N(5) C(26) C(27) 123.3(3) . . yes
S(6) C(27) C(26) 121.5(3) . . yes
S(6) C(27) C(28) 109.4(3) . . yes
C(26) C(27) C(28) 129.1(4) . . yes
N(6) C(28) C(27) 116.4(4) . . yes
N(6) C(28) H(11) 121.4 . . no
C(27) C(28) H(11) 122.2 . . no
S(6) C(29) N(6) 114.5(3) . . yes
S(6) C(29) C(30) 121.3(3) . . yes
N(6) C(29) C(30) 124.2(3) . . yes
C(29) C(30) C(31) 119.6(4) . . yes
C(29) C(30) C(35) 121.5(4) . . yes
C(31) C(30) C(35) 118.9(4) . . yes
C(30) C(31) C(32) 120.2(4) . . yes
C(30) C(31) H(12) 119.7 . . no
C(32) C(31) H(12) 120.1 . . no
C(31) C(32) C(33) 120.5(4) . . yes
C(31) C(32) H(13) 119.9 . . no
C(33) C(32) H(13) 119.6 . . no
C(32) C(33) C(34) 119.4(4) . . yes
C(32) C(33) C(36) 120.5(4) . . yes
C(34) C(33) C(36) 120.1(5) . . yes
C(33) C(34) C(35) 120.8(5) . . yes
C(33) C(34) H(14) 119.3 . . no
C(35) C(34) H(14) 119.9 . . no
C(30) C(35) C(34) 120.2(4) . . yes
C(30) C(35) H(15) 119.1 . . no
C(34) C(35) H(15) 120.6 . . no
F(7) C(36) F(8) 100.8(4) . . yes
F(7) C(36) F(9) 108.4(5) . . yes
F(7) C(36) C(33) 114.0(4) . . yes
F(8) C(36) F(9) 105.4(5) . . yes
F(8) C(36) C(33) 112.2(4) . . yes
F(9) C(36) C(33) 114.7(4) . . yes
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
S(1) C(1) 1.725(4) . yes
S(1) C(2) 1.758(4) . yes
S(2) C(3) 1.724(4) . yes
S(2) C(4) 1.754(4) . yes
S(3) C(5) 1.713(4) . yes
S(3) C(7) 1.740(4) . yes
S(4) C(15) 1.714(4) . yes
S(4) C(17) 1.729(4) . yes
S(5) C(25) 1.724(4) . yes
S(5) C(26) 1.755(4) . yes
S(6) C(27) 1.719(4) . yes
S(6) C(29) 1.738(4) . yes
F(1) C(14) 1.344(4) . yes
F(2) C(14) 1.354(4) . yes
F(3) C(14) 1.325(4) . yes
F(4) C(24) 1.294(4) . yes
F(5) C(24) 1.299(5) . yes
F(6) C(24) 1.294(6) . yes
F(7) C(36) 1.288(5) . yes
F(8) C(36) 1.312(5) . yes
F(9) C(36) 1.250(6) . yes
N(1) C(2) 1.316(5) . yes
N(1) C(3) 1.360(4) . yes
N(2) C(1) 1.371(4) . yes
N(2) C(4) 1.317(5) . yes
N(3) C(6) 1.380(4) . yes
N(3) C(7) 1.312(5) . yes
N(4) C(16) 1.369(5) . yes
N(4) C(17) 1.304(5) . yes
N(5) C(25) 1.363(4) 2_765 yes
N(5) C(26) 1.313(5) . yes
N(6) C(28) 1.361(4) . yes
N(6) C(29) 1.306(5) . yes
C(1) C(3) 1.366(5) . yes
C(2) C(15) 1.445(5) . yes
C(4) C(5) 1.449(5) . yes
C(5) C(6) 1.351(5) . yes
C(6) H(1) 0.962 . no
C(7) C(8) 1.457(5) . yes
C(8) C(9) 1.390(5) . yes
C(8) C(13) 1.394(6) . yes
C(9) C(10) 1.381(5) . yes
C(9) H(2) 0.963 . no
C(10) C(11) 1.382(6) . yes
C(10) H(3) 0.962 . no
C(11) C(12) 1.385(5) . yes
C(11) C(14) 1.492(5) . yes
C(12) C(13) 1.384(5) . yes
C(12) H(4) 0.969 . no
C(13) H(5) 0.964 . no
C(15) C(16) 1.361(5) . yes
C(16) H(6) 0.964 . no
C(17) C(18) 1.467(5) . yes
C(18) C(19) 1.363(6) . yes
C(18) C(23) 1.363(7) . yes
C(19) C(20) 1.385(6) . yes
C(19) H(7) 0.966 . no
C(20) C(21) 1.343(7) . yes
C(20) H(8) 0.963 . no
C(21) C(22) 1.349(6) . yes
C(21) C(24) 1.499(5) . yes
C(22) C(23) 1.389(6) . yes
C(22) H(9) 0.967 . no
C(23) H(10) 0.966 . no
C(25) C(25) 1.372(7) 2_765 yes
C(26) C(27) 1.445(4) . yes
C(27) C(28) 1.363(5) . yes
C(28) H(11) 0.962 . no
C(29) C(30) 1.473(5) . yes
C(30) C(31) 1.390(5) . yes
C(30) C(35) 1.384(6) . yes
C(31) C(32) 1.379(6) . yes
C(31) H(12) 0.963 . no
C(32) C(33) 1.375(6) . yes
C(32) H(13) 0.968 . no
C(33) C(34) 1.373(6) . yes
C(33) C(36) 1.483(6) . yes
C(34) C(35) 1.376(6) . yes
C(34) H(14) 0.969 . no
C(35) H(15) 0.961 . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
S(1) S(2) 3.264(3) 1_455
S(1) N(1) 3.549(6) 1_455
S(2) N(2) 3.576(6) 1_655
S(4) F(4) 3.396(3) 2_566
S(4) F(3) 3.505(3) 2_575
S(5) S(5) 3.356(3) 2_665
S(5) N(5) 3.575(6) 1_455
F(1) F(8) 2.916(4) 2_665
F(1) F(5) 2.994(4) 1_464
F(1) C(34) 3.250(5) 2_665
F(1) C(33) 3.253(4) 2_665
F(1) F(6) 3.342(4) 1_464
F(1) C(32) 3.401(7) 2_565
F(1) C(36) 3.438(5) 2_665
F(1) C(31) 3.445(6) 2_565
F(2) N(1) 3.122(4) 2_575
F(2) F(6) 3.251(4) 1_464
F(2) F(4) 3.408(4) 1_464
F(3) F(4) 2.902(5) 1_564
F(3) F(6) 3.072(4) 1_464
F(3) F(8) 3.305(4) 2_665
F(3) N(1) 3.470(4) 2_575
F(4) C(17) 3.183(4) 2_566
F(4) N(4) 3.286(5) 2_566
F(4) C(16) 3.428(5) 2_566
F(4) C(15) 3.489(4) 2_566
F(5) F(7) 2.954(4) 1_455
F(5) F(8) 3.083(7) 2_656
F(5) F(8) 3.543(7) 2_756
F(5) C(32) 3.553(5) 2_656
F(5) F(7) 3.560(5) 2_656
F(6) C(14) 3.481(5) 1_646
F(7) F(7) 2.844(7) 2_756
F(7) F(9) 3.247(5) 2_856
F(7) C(21) 3.340(5) 1_655
F(7) C(20) 3.427(7) 1_655
F(8) F(9) 2.957(4) 2_856
F(9) F(9) 3.142(6) 2_856
F(9) C(36) 3.402(5) 2_856
F(9) C(20) 3.504(8) 1_755
F(9) C(19) 3.506(7) 1_755
N(1) C(10) 3.503(4) 2_575
N(1) C(14) 3.571(5) 2_575
N(2) C(25) 3.458(4) 1_455
N(2) C(9) 3.470(4) 2_575
N(3) C(28) 3.586(4) 2_665
N(4) C(35) 3.438(7) 1_355
N(4) C(34) 3.582(6) 1_355
N(5) C(3) 3.415(4) 1_655
N(6) C(13) 3.445(6) 2_565
N(6) C(12) 3.570(6) 2_565
C(1) C(9) 3.469(5) 2_575
C(1) C(10) 3.477(5) 2_575
C(1) C(26) 3.487(4) 1_455
C(2) C(27) 3.508(5) 1_455
C(3) C(10) 3.269(5) 2_575
C(3) C(11) 3.590(5) 2_575
C(3) C(26) 3.597(5) 1_455
C(4) C(25) 3.492(5) 2_665
C(4) C(9) 3.537(4) 2_575
C(4) C(8) 3.545(5) 2_575
C(5) C(26) 3.503(5) 2_665
C(5) C(7) 3.550(5) 2_575
C(9) C(12) 3.565(7) 1_655
C(22) C(22) 3.53(1) 2_666
C(31) C(34) 3.585(8) 1_455
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S(1) C(1) N(2) C(4) 176.3(3) . . . yes
S(1) C(1) C(3) S(2) -177.3(2) . . . yes
S(1) C(1) C(3) N(1) 1.1(4) . . . yes
S(1) C(2) N(1) C(3) 1.2(4) . . . yes
S(1) C(2) C(15) S(4) -177.3(2) . . . yes
S(1) C(2) C(15) C(16) 1.5(5) . . . yes
S(2) C(3) N(1) C(2) 176.5(3) . . . yes
S(2) C(3) C(1) N(2) 0.1(4) . . . yes
S(2) C(4) N(2) C(1) 0.5(4) . . . yes
S(2) C(4) C(5) S(3) 178.5(2) . . . yes
S(2) C(4) C(5) C(6) -2.3(5) . . . yes
S(3) C(5) C(4) N(2) -1.8(5) . . . yes
S(3) C(5) C(6) N(3) 1.0(4) . . . yes
S(3) C(7) N(3) C(6) 0.5(4) . . . yes
S(3) C(7) C(8) C(9) 174.0(3) . . . yes
S(3) C(7) C(8) C(13) -4.7(4) . . . yes
S(4) C(15) C(2) N(1) 2.1(5) . . . yes
S(4) C(15) C(16) N(4) 0.0(5) . . . yes
S(4) C(17) N(4) C(16) -0.2(4) . . . yes
S(4) C(17) C(18) C(19) -177.4(4) . . . yes
S(4) C(17) C(18) C(23) 1.5(6) . . . yes
S(5) C(25) N(5) C(26) 179.4(3) . 2_765 2_765 yes
S(5) C(25) C(25) S(5) 180.0 . 2_765 2_765 yes
S(5) C(25) C(25) N(5) 1.3(5) . 2_765 . yes
S(5) C(26) N(5) C(25) 0.3(4) . . 2_765 yes
S(5) C(26) C(27) S(6) -179.3(2) . . . yes
S(5) C(26) C(27) C(28) 0.4(5) . . . yes
S(6) C(27) C(26) N(5) 0.8(5) . . . yes
S(6) C(27) C(28) N(6) -0.5(4) . . . yes
S(6) C(29) N(6) C(28) -0.5(4) . . . yes
S(6) C(29) C(30) C(31) -177.2(3) . . . yes
S(6) C(29) C(30) C(35) 3.9(5) . . . yes
F(1) C(14) C(11) C(10) 132.3(4) . . . yes
F(1) C(14) C(11) C(12) -51.0(4) . . . yes
F(2) C(14) C(11) C(10) -111.3(4) . . . yes
F(2) C(14) C(11) C(12) 65.3(5) . . . yes
F(3) C(14) C(11) C(10) 10.0(5) . . . yes
F(3) C(14) C(11) C(12) -173.4(3) . . . yes
F(4) C(24) C(21) C(20) -59.4(6) . . . yes
F(4) C(24) C(21) C(22) 122.8(5) . . . yes
F(5) C(24) C(21) C(20) 59.2(6) . . . yes
F(5) C(24) C(21) C(22) -118.6(5) . . . yes
F(6) C(24) C(21) C(20) 179.2(5) . . . yes
F(6) C(24) C(21) C(22) 1.5(7) . . . yes
F(7) C(36) C(33) C(32) -44.0(7) . . . yes
F(7) C(36) C(33) C(34) 135.9(5) . . . yes
F(8) C(36) C(33) C(32) 69.8(6) . . . yes
F(8) C(36) C(33) C(34) -110.3(6) . . . yes
F(9) C(36) C(33) C(32) -169.9(5) . . . yes
F(9) C(36) C(33) C(34) 10.0(7) . . . yes
N(1) C(2) S(1) C(1) -0.6(3) . . . yes
N(1) C(2) C(15) C(16) -179.1(4) . . . yes
N(1) C(3) S(2) C(4) -177.9(3) . . . yes
N(1) C(3) C(1) N(2) 178.4(3) . . . yes
N(2) C(1) S(1) C(2) -177.1(4) . . . yes
N(2) C(4) S(2) C(3) -0.4(3) . . . yes
N(2) C(4) C(5) C(6) 177.3(4) . . . yes
N(3) C(6) C(5) C(4) -178.2(3) . . . yes
N(3) C(7) S(3) C(5) 0.0(3) . . . yes
N(3) C(7) C(8) C(9) -4.4(5) . . . yes
N(3) C(7) C(8) C(13) 176.9(3) . . . yes
N(4) C(16) C(15) C(2) -178.9(4) . . . yes
N(4) C(17) S(4) C(15) 0.2(3) . . . yes
N(4) C(17) C(18) C(19) 3.8(6) . . . yes
N(4) C(17) C(18) C(23) -177.4(5) . . . yes
N(5) C(25) S(5) C(26) 179.3(4) 2_765 2_765 2_765 yes
N(5) C(25) C(25) N(5) 180.0 2_765 . 2_765 yes
N(5) C(26) S(5) C(25) 0.3(3) . . . yes
N(5) C(26) C(27) C(28) -179.6(4) . . . yes
N(6) C(28) C(27) C(26) 179.8(3) . . . yes
N(6) C(29) S(6) C(27) 0.2(3) . . . yes
N(6) C(29) C(30) C(31) 2.3(5) . . . yes
N(6) C(29) C(30) C(35) -176.5(4) . . . yes
C(1) S(1) C(2) C(15) 178.8(3) . . . yes
C(1) N(2) C(4) C(5) -179.1(3) . . . yes
C(1) C(3) S(2) C(4) 0.2(3) . . . yes
C(1) C(3) N(1) C(2) -1.5(4) . . . yes
C(2) S(1) C(1) C(3) -0.2(3) . . . yes
C(2) C(15) S(4) C(17) 178.9(3) . . . yes
C(3) S(2) C(4) C(5) 179.2(3) . . . yes
C(3) N(1) C(2) C(15) -178.2(3) . . . yes
C(3) C(1) N(2) C(4) -0.4(4) . . . yes
C(4) C(5) S(3) C(7) 178.7(3) . . . yes
C(5) S(3) C(7) C(8) -178.5(3) . . . yes
C(5) C(6) N(3) C(7) -1.0(4) . . . yes
C(6) N(3) C(7) C(8) 179.0(3) . . . yes
C(6) C(5) S(3) C(7) -0.6(3) . . . yes
C(7) C(8) C(9) C(10) -179.0(3) . . . yes
C(7) C(8) C(13) C(12) 179.0(3) . . . yes
C(8) C(9) C(10) C(11) 0.2(5) . . . yes
C(8) C(13) C(12) C(11) -0.3(5) . . . yes
C(9) C(8) C(13) C(12) 0.3(5) . . . yes
C(9) C(10) C(11) C(12) -0.1(5) . . . yes
C(9) C(10) C(11) C(14) 176.4(3) . . . yes
C(10) C(9) C(8) C(13) -0.2(5) . . . yes
C(10) C(11) C(12) C(13) 0.2(5) . . . yes
C(13) C(12) C(11) C(14) -176.5(3) . . . yes
C(15) S(4) C(17) C(18) -178.8(3) . . . yes
C(15) C(16) N(4) C(17) 0.1(5) . . . yes
C(16) N(4) C(17) C(18) 178.8(3) . . . yes
C(16) C(15) S(4) C(17) -0.1(3) . . . yes
C(17) C(18) C(19) C(20) -178.9(5) . . . yes
C(17) C(18) C(23) C(22) 178.5(5) . . . yes
C(18) C(19) C(20) C(21) -0.2(10) . . . yes
C(18) C(23) C(22) C(21) 1.1(10) . . . yes
C(19) C(18) C(23) C(22) -2.6(9) . . . yes
C(19) C(20) C(21) C(22) -1.4(9) . . . yes
C(19) C(20) C(21) C(24) -179.2(5) . . . yes
C(20) C(19) C(18) C(23) 2.2(9) . . . yes
C(20) C(21) C(22) C(23) 1.0(9) . . . yes
C(23) C(22) C(21) C(24) 178.8(5) . . . yes
C(25) S(5) C(26) C(27) -179.6(3) . . . yes
C(25) N(5) C(26) C(27) 179.7(3) 2_765 2_765 2_765 yes
C(25) C(25) S(5) C(26) 0.8(4) 2_765 2_765 2_765 yes
C(25) C(25) N(5) C(26) -1.0(5) 2_765 . . yes
C(26) C(27) S(6) C(29) 179.9(3) . . . yes
C(27) S(6) C(29) C(30) 179.8(3) . . . yes
C(27) C(28) N(6) C(29) 0.7(5) . . . yes
C(28) N(6) C(29) C(30) 179.9(3) . . . yes
C(28) C(27) S(6) C(29) 0.2(3) . . . yes
C(29) C(30) C(31) C(32) -179.4(3) . . . yes
C(29) C(30) C(35) C(34) 178.9(4) . . . yes
C(30) C(31) C(32) C(33) 0.0(6) . . . yes
C(30) C(35) C(34) C(33) 0.8(7) . . . yes
C(31) C(30) C(35) C(34) 0.0(7) . . . yes
C(31) C(32) C(33) C(34) 0.9(7) . . . yes
C(31) C(32) C(33) C(36) -179.2(4) . . . yes
C(32) C(31) C(30) C(35) -0.5(6) . . . yes
C(32) C(33) C(34) C(35) -1.3(7) . . . yes
C(35) C(34) C(33) C(36) 178.8(4) . . . yes
C(35) C(34) C(33) C(36) 178.8(4) . . . yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139089240
