#------------------------------------------------------------------------------
#$Date: 2022-08-20 01:02:57 +0300 (Sat, 20 Aug 2022) $
#$Revision: 277326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/05/7130587.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_7130587
loop_
_publ_author_name
'Andrews, Ryan'
'De Backere, John'
'Stephan, Douglas W.'
_publ_section_title
;
 Synthesis and reactivity of donor stabilized thionylium (SO2+) dications
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04129D
_journal_year                    2022
_chemical_formula_moiety         '2(C F3 O3 S), C15 H11 N3 O S'
_chemical_formula_sum            'C17 H11 F6 N3 O7 S3'
_chemical_formula_weight         579.481
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_audit_creation_date             2022-07-14
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-07-14 deposited with the CCDC.	2022-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.183(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.7305(11)
_cell_length_b                   8.0563(3)
_cell_length_c                   22.7955(9)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      38.58
_cell_measurement_theta_min      2.67
_cell_volume                     4291.7(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9977
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.9977
_diffrn_reflns_Laue_measured_fraction_max 0.9979
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            89990
_diffrn_reflns_point_group_measured_fraction_full 0.9977
_diffrn_reflns_point_group_measured_fraction_max 0.9979
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         41.40
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  0.7481
_exptl_absorpt_correction_T_min  0.7046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0446 before and 0.0419 after correction.
The Ratio of minimum to maximum transmission is 0.9419.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_description       SHARD
_exptl_crystal_F_000             2341.129
_refine_diff_density_max         0.8848
_refine_diff_density_min         -0.8190
_refine_diff_density_rms         0.1021
_refine_ls_d_res_high            0.5374
_refine_ls_d_res_low             6.5504
_refine_ls_goodness_of_fit_ref   1.0089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     428
_refine_ls_number_reflns         14445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0089
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0633P)²+2.0032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1165
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              43
_reflns_limit_h_min              -55
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              42
_reflns_limit_l_min              0
_reflns_number_gt                11023
_reflns_number_total             14445
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2cc04129d2.cif
_cod_data_source_block           JRD016_0m_a
_cod_database_code               7130587
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: F009(0.75) O00D(0.5) F00I(0.75) C010(0.75) F0AA(0.75) O1(0.5)
 F1(0.25) F2(0.25) C3(0.25) O5(0.5) O7(0.5) F10(0.25) O2(0.5) O3(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C00S(H00S)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2
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_refinement_flags_posn
_atom_site_disorder_group
S001 S 0.479386(9) 0.43049(2) 0.646360(11) 0.01571(4) Uani 1.000000 . .
S002 S 0.632874(8) 0.52012(2) 0.842802(11) 0.01440(4) Uani 1.000000 . .
S003 S 0.313799(11) -0.00810(3) 0.390806(14) 0.02597(5) Uani 1.000000 . .
O004 O 0.67962(3) 0.59624(8) 0.91163(4) 0.02138(12) Uani 1.000000 . .
F005 F 0.50063(4) 0.57608(11) 0.56356(5) 0.0430(2) Uani 1.000000 . .
O006 O 0.44494(3) 0.28985(10) 0.63494(5) 0.02844(15) Uani 1.000000 . .
F007 F 0.49808(5) 0.30870(12) 0.55690(6) 0.0521(3) Uani 1.000000 . .
O008 O 0.54011(3) 0.40527(10) 0.70280(4) 0.02638(14) Uani 1.000000 . .
F009 F 0.40356(19) -0.1950(6) 0.4472(2) 0.0462(7) Uani 0.750000 . 1
O00A O 0.45877(4) 0.58984(10) 0.64886(6) 0.03344(18) Uani 1.000000 . .
F00B F 0.42006(5) 0.44864(14) 0.50115(5) 0.0569(3) Uani 1.000000 . .
N00C N 0.65181(3) 0.49272(8) 0.77843(4) 0.01442(10) Uani 1.000000 . .
O00D O 0.3178(3) 0.0318(8) 0.3311(3) 0.0270(8) Uani 0.500000 . .
N00E N 0.60257(3) 0.73427(8) 0.78606(4) 0.01556(10) Uani 1.000000 . .
N00F N 0.67031(3) 0.28414(8) 0.87415(4) 0.01758(11) Uani 1.000000 . .
F00I F 0.42469(8) 0.0523(3) 0.48376(11) 0.0612(5) Uani 0.750000 . 1
C00J C 0.68688(3) 0.22892(10) 0.83497(5) 0.01846(13) Uani 1.000000 . .
C00K C 0.63578(3) 0.61166(10) 0.72716(5) 0.01606(12) Uani 1.000000 . .
C00L C 0.67559(3) 0.34869(10) 0.77931(5) 0.01722(13) Uani 1.000000 . .
C00M C 0.68665(4) 0.32477(12) 0.72909(6) 0.02269(15) Uani 1.000000 . .
C00N C 0.71201(4) 0.07375(11) 0.84814(7) 0.02490(18) Uani 1.000000 . .
C00O C 0.60681(3) 0.75179(10) 0.73122(5) 0.01647(12) Uani 1.000000 . .
C00P C 0.67803(4) 0.19344(11) 0.92899(5) 0.02137(15) Uani 1.000000 . .
C00Q C 0.64623(4) 0.59311(11) 0.67611(5) 0.02101(14) Uani 1.000000 . .
C00R C 0.58062(4) 0.85409(10) 0.80232(5) 0.01919(13) Uani 1.000000 . .
C00S C 0.72103(4) -0.02134(11) 0.90529(7) 0.0281(2) Uani 1.000000 . .
C00T C 0.56136(4) 1.00023(11) 0.76125(6) 0.02298(16) Uani 1.000000 . .
C00U C 0.67215(4) 0.44840(13) 0.67771(6) 0.02358(16) Uani 1.000000 . .
C00W C 0.70418(4) 0.03873(12) 0.94625(6) 0.02644(19) Uani 1.000000 . .
C00X C 0.58581(4) 0.89112(12) 0.68600(6) 0.02401(16) Uani 1.000000 . .
C00Y C 0.56284(5) 1.01676(12) 0.70190(7) 0.02671(18) Uani 1.000000 . .
C00Z C 0.47388(6) 0.44145(14) 0.56208(6) 0.0300(2) Uani 1.000000 . .
C010 C 0.38749(13) -0.0673(4) 0.46728(18) 0.0306(4) Uani 0.750000 . 1
H00N H 0.7215(7) 0.033(2) 0.8188(10) 0.032(4) Uiso 1.000000 . .
H00R H 0.5792(6) 0.8332(19) 0.8408(8) 0.022(3) Uiso 1.000000 . .
H00W H 0.7109(7) -0.021(2) 0.9845(10) 0.031(4) Uiso 1.000000 . .
H00U H 0.6803(8) 0.432(2) 0.6462(11) 0.040(5) Uiso 1.000000 . .
H00Q H 0.6349(7) 0.674(2) 0.6395(9) 0.029(4) Uiso 1.000000 . .
H00M H 0.7040(7) 0.227(2) 0.7322(9) 0.034(4) Uiso 1.000000 . .
H00P H 0.6663(6) 0.242(2) 0.9547(8) 0.024(4) Uiso 1.000000 . .
H00T H 0.5481(8) 1.086(2) 0.7770(10) 0.037(4) Uiso 1.000000 . .
H00X H 0.5872(7) 0.905(2) 0.6476(10) 0.035(4) Uiso 1.000000 . .
H00Y H 0.5482(8) 1.114(2) 0.6724(10) 0.039(5) Uiso 1.000000 . .
F0AA F 0.39360(10) -0.0989(4) 0.52836(11) 0.0742(7) Uani 0.750000 . 1
O1 O 0.2790(4) -0.1657(8) 0.3698(5) 0.0366(9) Uani 0.500000 . .
F1 F 0.4170(3) 0.0201(8) 0.5124(4) 0.078(2) Uani 0.250000 . 2
F2 F 0.3714(3) -0.1835(10) 0.5160(3) 0.077(2) Uani 0.250000 . 2
C3 C 0.3788(4) -0.1040(11) 0.4749(6) 0.0409(19) Uani 0.250000 . 2
O5 O 0.2791(3) -0.1362(9) 0.3754(5) 0.0443(13) Uani 0.500000 . .
O7 O 0.3222(3) 0.0378(9) 0.3389(4) 0.0417(13) Uani 0.500000 . .
F10 F 0.3993(6) -0.2165(16) 0.4599(8) 0.045(2) Uani 0.250000 . 2
O2 O 0.2983(3) 0.1098(7) 0.4219(4) 0.0403(10) Uani 0.500000 . .
O3 O 0.3080(3) 0.1500(7) 0.4186(4) 0.0466(12) Uani 0.500000 . .
H00S H 0.73830(4) -0.12499(11) 0.91620(7) 0.0337(2) Uiso 1.000000 R .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O008 S001 O006 114.11(5) . . ?
O00A S001 O006 115.89(5) . . ?
O00A S001 O008 114.77(6) . . ?
C00Z S001 O006 104.88(5) . . ?
C00Z S001 O008 101.18(5) . . ?
C00Z S001 O00A 103.60(5) . . ?
N00C S002 O004 110.31(4) . . ?
N00E S002 O004 94.74(3) . . ?
N00E S002 N00C 80.19(3) . . ?
N00F S002 O004 93.64(3) . . ?
N00F S002 N00C 78.89(3) . . ?
N00F S002 N00E 159.04(3) . . ?
C010 S003 O00D 101.8(3) . . ?
O1 S003 O00D 108.7(4) . . ?
O1 S003 C010 105.3(3) . . ?
C3 S003 O00D 114.7(4) . . ?
C3 S003 C010 15.2(3) . . ?
C3 S003 O1 92.8(4) . . ?
O5 S003 O00D 114.4(4) . . ?
O5 S003 C010 108.8(3) . . ?
O5 S003 O1 8.2(5) . . ?
O5 S003 C3 95.3(4) . . ?
O7 S003 O00D 5.2(5) . . ?
O7 S003 C010 98.0(3) . . ?
O7 S003 O1 113.4(4) . . ?
O7 S003 C3 111.5(4) . . ?
O7 S003 O5 119.4(5) . . ?
O2 S003 O00D 123.5(3) . . ?
O2 S003 C010 105.4(3) . . ?
O2 S003 O1 110.4(3) . . ?
O2 S003 C3 102.5(4) . . ?
O2 S003 O5 102.2(4) . . ?
O2 S003 O7 121.8(4) . . ?
O3 S003 O00D 107.8(3) . . ?
O3 S003 C010 101.8(3) . . ?
O3 S003 O1 128.2(4) . . ?
O3 S003 C3 103.9(4) . . ?
O3 S003 O5 120.0(4) . . ?
O3 S003 O7 105.2(4) . . ?
O3 S003 O2 18.5(3) . . ?
C00K N00C S002 118.43(5) . . ?
C00L N00C S002 119.66(6) . . ?
C00L N00C C00K 121.56(7) . . ?
O7 O00D S003 59(5) . . ?
C00O N00E S002 115.40(5) . . ?
C00R N00E S002 122.89(6) . . ?
C00R N00E C00O 121.70(7) . . ?
C00J N00F S002 114.37(6) . . ?
C00P N00F S002 124.21(6) . . ?
C00P N00F C00J 121.42(7) . . ?
C00L C00J N00F 112.33(7) . . ?
C00N C00J N00F 121.75(9) . . ?
C00N C00J C00L 125.91(9) . . ?
C00O C00K N00C 113.65(7) . . ?
C00Q C00K N00C 120.53(7) . . ?
C00Q C00K C00O 125.81(8) . . ?
C00J C00L N00C 114.68(7) . . ?
C00M C00L N00C 119.72(8) . . ?
C00M C00L C00J 125.60(8) . . ?
C00U C00M C00L 119.27(8) . . ?
H00M C00M C00L 117.6(10) . . ?
H00M C00M C00U 123.1(10) . . ?
C00S C00N C00J 117.74(10) . . ?
H00N C00N C00J 121.5(11) . . ?
H00N C00N C00S 120.7(11) . . ?
C00K C00O N00E 112.21(7) . . ?
C00X C00O N00E 121.41(8) . . ?
C00X C00O C00K 126.38(8) . . ?
C00W C00P N00F 119.74(10) . . ?
H00P C00P N00F 116.1(10) . . ?
H00P C00P C00W 124.1(10) . . ?
C00U C00Q C00K 118.59(9) . . ?
H00Q C00Q C00K 121.6(10) . . ?
H00Q C00Q C00U 119.7(10) . . ?
C00T C00R N00E 119.53(9) . . ?
H00R C00R N00E 116.7(9) . . ?
H00R C00R C00T 123.8(9) . . ?
C00W C00S C00N 119.83(8) . . ?
H00S C00S C00N 120.08(6) . . ?
H00S C00S C00W 120.08(6) . . ?
C00Y C00T C00R 119.38(8) . . ?
H00T C00T C00R 116.5(11) . . ?
H00T C00T C00Y 124.1(11) . . ?
C00Q C00U C00M 120.25(9) . . ?
H00U C00U C00M 118.1(12) . . ?
H00U C00U C00Q 121.7(12) . . ?
C00S C00W C00P 119.48(10) . . ?
H00W C00W C00P 119.9(11) . . ?
H00W C00W C00S 120.6(11) . . ?
C00Y C00X C00O 117.70(9) . . ?
H00X C00X C00O 123.2(11) . . ?
H00X C00X C00Y 119.1(11) . . ?
C00X C00Y C00T 120.13(8) . . ?
H00Y C00Y C00T 119.6(11) . . ?
H00Y C00Y C00X 120.3(11) . . ?
F005 C00Z S001 110.40(8) . . ?
F007 C00Z S001 110.59(8) . . ?
F007 C00Z F005 107.95(11) . . ?
F00B C00Z S001 111.76(10) . . ?
F00B C00Z F005 107.87(10) . . ?
F00B C00Z F007 108.12(11) . . ?
F009 C010 S003 110.3(3) . . ?
F00I C010 S003 112.1(2) . . ?
F00I C010 F009 104.1(3) . . ?
F0AA C010 S003 111.1(2) . . ?
F0AA C010 F009 111.8(3) . . ?
F0AA C010 F00I 107.1(3) . . ?
O5 O1 S003 45(3) . . ?
F1 C3 S003 106.1(6) . . ?
F2 C3 S003 115.5(7) . . ?
F2 C3 F1 111.7(10) . . ?
F10 C3 S003 113.1(9) . . ?
F10 C3 F1 110.4(10) . . ?
F10 C3 F2 100.0(8) . . ?
O1 O5 S003 126(4) . . ?
O00D O7 S003 116(6) . . ?
O3 O2 S003 87.8(16) . . ?
O2 O3 S003 73.7(15) . . ?
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
S001 O006 1.4391(8) . ?
S001 O008 1.4436(7) . ?
S001 O00A 1.4388(8) . ?
S001 C00Z 1.8266(11) . ?
S002 O004 1.4400(7) . ?
S002 N00C 1.8817(7) . ?
S002 N00E 2.0052(7) . ?
S002 N00F 2.0929(7) . ?
S003 O00D 1.473(7) . ?
S003 C010 1.829(3) . ?
S003 O1 1.517(8) . ?
S003 C3 1.851(9) . ?
S003 O5 1.343(8) . ?
S003 O7 1.402(7) . ?
S003 O2 1.421(7) . ?
S003 O3 1.479(7) . ?
F005 C00Z 1.3331(14) . ?
F007 C00Z 1.3345(15) . ?
F009 C010 1.330(6) . ?
F00B C00Z 1.3209(16) . ?
N00C C00K 1.3501(10) . ?
N00C C00L 1.3524(10) . ?
O00D O7 0.149(11) . ?
N00E C00O 1.3391(11) . ?
N00E C00R 1.3395(10) . ?
N00F C00J 1.3349(12) . ?
N00F C00P 1.3397(12) . ?
F00I C010 1.334(3) . ?
C00J C00L 1.4584(12) . ?
C00J C00N 1.3906(11) . ?
C00K C00O 1.4572(11) . ?
C00K C00Q 1.3857(12) . ?
C00L C00M 1.3860(13) . ?
C00M C00U 1.3875(15) . ?
C00M H00M 0.920(17) . ?
C00N C00S 1.3870(16) . ?
C00N H00N 0.931(18) . ?
C00O C00X 1.3845(12) . ?
C00P C00W 1.3908(13) . ?
C00P H00P 0.935(15) . ?
C00Q C00U 1.3855(13) . ?
C00Q H00Q 0.943(16) . ?
C00R C00T 1.3884(13) . ?
C00R H00R 0.920(15) . ?
C00S C00W 1.3912(18) . ?
C00S H00S 0.9300 . ?
C00T C00Y 1.3869(16) . ?
C00T H00T 0.966(18) . ?
C00U H00U 0.897(19) . ?
C00W H00W 0.901(18) . ?
C00X C00Y 1.3887(14) . ?
C00X H00X 0.909(18) . ?
C00Y H00Y 0.948(18) . ?
C010 F0AA 1.313(4) . ?
O1 O5 0.268(11) . ?
F1 C3 1.348(12) . ?
F2 C3 1.262(12) . ?
C3 F10 1.252(16) . ?
O2 O3 0.470(8) . ?
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
S002 N00C C00K C00O 2.11(6) . . . . ?
S002 N00C C00K C00Q -176.77(6) . . . . ?
S002 N00C C00L C00J -2.96(6) . . . . ?
S002 N00C C00L C00M 176.44(6) . . . . ?
S002 N00E C00O C00K -2.93(6) . . . . ?
S002 N00E C00O C00X 177.78(7) . . . . ?
S002 N00E C00R C00T 178.91(7) . . . . ?
S002 N00F C00J C00L 0.81(6) . . . . ?
S002 N00F C00J C00N -179.33(6) . . . . ?
S002 N00F C00P C00W -179.04(7) . . . . ?
N00C C00K C00O N00E 0.67(8) . . . . ?
N00C C00K C00O C00X 179.91(8) . . . . ?
N00C C00K C00Q C00U 1.57(10) . . . . ?
N00C C00L C00J N00F 1.19(8) . . . . ?
N00C C00L C00J C00N -178.65(7) . . . . ?
N00C C00L C00M C00U -1.12(10) . . . . ?
N00E C00O C00K C00Q 179.48(7) . . . . ?
N00E C00O C00X C00Y 3.38(10) . . . . ?
N00E C00R C00T C00Y 2.84(11) . . . . ?
N00F C00J C00L C00M -178.17(7) . . . . ?
N00F C00J C00N C00S -1.87(10) . . . . ?
N00F C00P C00W C00S -1.22(11) . . . . ?
C00J C00L C00M C00U 178.21(9) . . . . ?
C00J C00N C00S C00W 1.04(11) . . . . ?
C00K C00O C00X C00Y -175.79(10) . . . . ?
C00K C00Q C00U C00M 0.61(11) . . . . ?
C00L C00M C00U C00Q -0.83(11) . . . . ?
C00N C00S C00W C00P 0.45(12) . . . . ?
C00O C00X C00Y C00T -0.13(12) . . . . ?
C00R C00T C00Y C00X -2.91(11) . . . . ?
