#------------------------------------------------------------------------------
#$Date: 2023-06-29 11:12:17 +0300 (Thu, 29 Jun 2023) $
#$Revision: 284551 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/17/7131767.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_7131767
loop_
_publ_author_name
'Ito, Yuki'
'Adachi, Akiya'
'Aikawa, Kohsuke'
'Nozaki, Kyoko'
'Okazoe, Takashi'
_publ_section_title
;
 N-Fluorobenzenesulfonimide (NFSI) analogs with deprotectable
 substituents: Synthesis of b-fluoroamines via catalytic aminofluorination
 of styrenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC02292G
_journal_year                    2023
_chemical_formula_moiety         'C20 H15 F2 N3 O8 S2'
_chemical_formula_sum            'C20 H15 F2 N3 O8 S2'
_chemical_formula_weight         527.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2f02r9
_audit_creation_date             2022-01-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2023-05-02 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.882(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0255(3)
_cell_length_b                   10.1690(4)
_cell_length_c                   21.2063(9)
_cell_measurement_reflns_used    19818
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      30.7180
_cell_measurement_theta_min      2.0290
_cell_volume                     2160.80(14)
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  65.00   0.50    6.20    --   20.00  54.00-172.56  276
  2  ω    -73.00  35.00   0.50    6.20    --   20.00  54.00 -60.00  216
  3  ω     77.00 108.00   0.50    6.20    --   20.00  54.00 -60.00   62
  4  ω    -70.00  75.00   0.50    6.20    --   20.00  54.00 120.00  290
  5  ω    -69.00  49.00   0.50    6.20    --   20.00  54.00-120.00  236
  6  ω     76.00 101.00   0.50    6.20    --   20.00  54.00-120.00   50
  7  ω    -64.00  -5.00   0.50    6.20    --   20.00  54.00 -30.00  118
  8  ω     78.00 103.00   0.50    6.20    --   20.00  54.00 -30.00   50
  9  ω    -62.00  86.00   0.50    6.20    --   20.00  54.00-150.00  296
 10  ω    -64.00  13.00   0.50    6.20    --   20.00  54.00   0.00  154
 11  ω     50.00  75.00   0.50    6.20    --   20.00  54.00   0.00   50
 12  ω    -42.00 -17.00   0.50    6.20    --   20.00  54.00 -90.00   50
 13  ω      8.00  33.00   0.50    6.20    --   20.00  54.00 -90.00   50
 14  ω     43.00  69.00   0.50    6.20    --   20.00  54.00 -90.00   52
 15  ω    -74.00 -46.00   0.50    6.20    --   20.00  54.00  90.00   56
 16  ω     39.00  64.00   0.50    6.20    --   20.00  54.00  90.00   50
 17  ω    -67.00 -40.00   0.50    6.20    --   20.00  54.00  30.00   54
 18  ω     40.00  65.00   0.50    6.20    --   20.00  54.00  30.00   50
 19  ω    -64.00  37.00   0.50    6.20    --   20.00  54.00 150.00  202
 20  ω     72.00  97.00   0.50    6.20    --   20.00  54.00  39.28   50
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36386
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         1.922
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.0021(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0501P)²+1.4407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3888
_reflns_number_total             4416
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02292g2.cif
_cod_data_source_block           3fa_auto
_cod_database_code               7131767
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.910
_shelx_estimated_absorpt_t_min   0.822
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00N(H00N)
2.b Secondary CH2 refined with riding coordinates:
 C00T(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.28283(4) 0.47274(4) 0.66433(2) 0.02290(12) Uani 1 1 d . . . . .
S002 S 0.26400(4) 0.67764(4) 0.75953(2) 0.02166(12) Uani 1 1 d . . . . .
F003 F 0.59396(11) 0.52823(14) 0.75841(6) 0.0451(3) Uani 1 1 d . . . . .
O004 O 0.14589(12) 0.49983(13) 0.64807(6) 0.0294(3) Uani 1 1 d . . . . .
O005 O 0.23945(13) 0.74741(13) 0.70207(6) 0.0305(3) Uani 1 1 d . . . . .
F006 F -0.00443(14) 0.30153(16) 0.95759(6) 0.0540(4) Uani 1 1 d . . . . .
O007 O 0.35854(12) 0.72585(13) 0.80562(7) 0.0310(3) Uani 1 1 d . . . . .
O008 O 0.33104(13) 0.34099(12) 0.66515(6) 0.0296(3) Uani 1 1 d . . . . .
O009 O 0.17874(14) 0.93156(13) 0.82965(7) 0.0345(3) Uani 1 1 d . . . . .
O00A O 0.72625(14) 0.71472(16) 0.47325(7) 0.0412(4) Uani 1 1 d . . . . .
N00B N 0.31606(14) 0.52897(14) 0.73871(7) 0.0211(3) Uani 1 1 d . . . . .
N00C N 0.15579(15) 0.84839(16) 0.86890(7) 0.0289(3) Uani 1 1 d . . . . .
O00D O 0.56906(17) 0.85727(18) 0.45642(8) 0.0517(4) Uani 1 1 d . . . . .
N00E N 0.61539(17) 0.75883(17) 0.48236(7) 0.0335(4) Uani 1 1 d . . . . .
O00F O 0.1895(2) 0.8558(2) 0.92438(7) 0.0650(6) Uani 1 1 d . . . . .
C00G C 0.07628(17) 0.73334(16) 0.84916(8) 0.0223(3) Uani 1 1 d . . . . .
C00H C 0.11025(16) 0.65538(16) 0.79801(8) 0.0207(3) Uani 1 1 d . . . . .
C00I C 0.02364(17) 0.55485(17) 0.77978(8) 0.0245(4) Uani 1 1 d . . . . .
H00I H 0.044261 0.499932 0.745192 0.029 Uiso 1 1 calc R U . . .
C00J C 0.29135(17) 0.39639(17) 0.83636(8) 0.0256(4) Uani 1 1 d . . . . .
C00K C 0.53347(18) 0.69102(19) 0.52887(8) 0.0274(4) Uani 1 1 d . . . . .
C00L C 0.38282(17) 0.56454(18) 0.61337(8) 0.0240(4) Uani 1 1 d . . . . .
C00M C -0.03713(17) 0.71088(17) 0.88243(8) 0.0258(4) Uani 1 1 d . . . . .
H00M H -0.056380 0.763439 0.918034 0.031 Uiso 1 1 calc R U . . .
C00N C 0.38658(17) 0.43792(18) 0.78583(8) 0.0255(4) Uani 1 1 d . . . . .
H00N H 0.407664 0.356160 0.761927 0.031 Uiso 1 1 calc R U . . .
C00O C -0.09334(18) 0.53415(18) 0.81198(9) 0.0285(4) Uani 1 1 d . . . . .
H00O H -0.153383 0.466758 0.798484 0.034 Uiso 1 1 calc R U . . .
C00P C 0.27610(19) 0.46827(19) 0.89135(9) 0.0296(4) Uani 1 1 d . . . . .
H00P H 0.334071 0.540006 0.900809 0.036 Uiso 1 1 calc R U . . .
C00Q C 0.59334(18) 0.59541(19) 0.56598(8) 0.0280(4) Uani 1 1 d . . . . .
H00Q H 0.684898 0.574133 0.561821 0.034 Uiso 1 1 calc R U . . .
C00R C -0.12260(17) 0.61085(18) 0.86334(9) 0.0289(4) Uani 1 1 d . . . . .
H00R H -0.201646 0.594913 0.885635 0.035 Uiso 1 1 calc R U . . .
C00S C 0.51687(17) 0.53102(18) 0.60951(9) 0.0269(4) Uani 1 1 d . . . . .
H00S H 0.555158 0.465195 0.636237 0.032 Uiso 1 1 calc R U . . .
C00T C 0.51991(18) 0.4919(2) 0.81021(9) 0.0330(4) Uani 1 1 d . . . . .
H00A H 0.505549 0.569180 0.837576 0.040 Uiso 1 1 calc R U . . .
H00B H 0.568492 0.424100 0.835338 0.040 Uiso 1 1 calc R U . . .
C00U C 0.32325(18) 0.6606(2) 0.57546(9) 0.0326(4) Uani 1 1 d . . . . .
H00U H 0.231298 0.681072 0.578869 0.039 Uiso 1 1 calc R U . . .
C00V C 0.0953(2) 0.3305(2) 0.91805(10) 0.0367(5) Uani 1 1 d . . . . .
C00W C 0.1763(2) 0.4356(2) 0.93264(9) 0.0352(4) Uani 1 1 d . . . . .
H00W H 0.164457 0.485055 0.970068 0.042 Uiso 1 1 calc R U . . .
C00X C 0.4005(2) 0.7261(2) 0.53260(9) 0.0343(4) Uani 1 1 d . . . . .
H00X H 0.363280 0.793416 0.506409 0.041 Uiso 1 1 calc R U . . .
C00Y C 0.20949(19) 0.28767(19) 0.82443(9) 0.0310(4) Uani 1 1 d . . . . .
H00Y H 0.222067 0.236127 0.787743 0.037 Uiso 1 1 calc R U . . .
C00Z C 0.1099(2) 0.2537(2) 0.86540(10) 0.0365(5) Uani 1 1 d . . . . .
H00Z H 0.053791 0.179881 0.857317 0.044 Uiso 1 1 calc R U . . .
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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -14 0 0.1573
9 -9 -14 0.2370
-1 -14 9 0.1580
-6 -10 18 0.2198
-10 -3 21 0.2960
-11 2 20 0.3219
-12 -2 -15 0.1375
3 -3 -29 0.2723
9 -3 -23 0.3060
13 2 13 0.1685
10 2 19 0.1538
8 3 24 0.1646
0 3 29 0.2609
-1 14 -5 0.1490
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
O004 S001 N00B 108.42(7) . . ?
O004 S001 C00L 108.08(8) . . ?
O008 S001 O004 120.43(8) . . ?
O008 S001 N00B 104.41(7) . . ?
O008 S001 C00L 107.80(8) . . ?
N00B S001 C00L 106.99(8) . . ?
O005 S002 O007 120.50(8) . . ?
O005 S002 N00B 105.81(8) . . ?
O005 S002 C00H 109.10(8) . . ?
O007 S002 N00B 106.68(7) . . ?
O007 S002 C00H 107.17(8) . . ?
N00B S002 C00H 106.84(8) . . ?
S002 N00B S001 119.87(8) . . ?
C00N N00B S001 118.55(11) . . ?
C00N N00B S002 121.49(11) . . ?
O009 N00C O00F 124.58(17) . . ?
O009 N00C C00G 118.22(15) . . ?
O00F N00C C00G 117.13(16) . . ?
O00A N00E O00D 124.26(17) . . ?
O00A N00E C00K 117.66(17) . . ?
O00D N00E C00K 118.06(17) . . ?
C00H C00G N00C 122.02(15) . . ?
C00M C00G N00C 115.83(15) . . ?
C00M C00G C00H 122.08(16) . . ?
C00G C00H S002 121.39(13) . . ?
C00I C00H S002 120.57(13) . . ?
C00I C00H C00G 117.95(15) . . ?
C00H C00I H00I 119.9 . . ?
C00H C00I C00O 120.27(16) . . ?
C00O C00I H00I 119.9 . . ?
C00P C00J C00N 122.36(17) . . ?
C00P C00J C00Y 119.27(17) . . ?
C00Y C00J C00N 118.19(16) . . ?
C00Q C00K N00E 118.08(16) . . ?
C00Q C00K C00X 123.50(17) . . ?
C00X C00K N00E 118.42(17) . . ?
C00S C00L S001 118.40(14) . . ?
C00U C00L S001 118.99(13) . . ?
C00U C00L C00S 122.44(16) . . ?
C00G C00M H00M 120.4 . . ?
C00G C00M C00R 119.11(16) . . ?
C00R C00M H00M 120.4 . . ?
N00B C00N H00N 105.9 . . ?
N00B C00N C00T 112.86(15) . . ?
C00J C00N N00B 110.11(13) . . ?
C00J C00N H00N 105.9 . . ?
C00J C00N C00T 115.27(15) . . ?
C00T C00N H00N 105.9 . . ?
C00I C00O H00O 119.8 . . ?
C00R C00O C00I 120.41(17) . . ?
C00R C00O H00O 119.8 . . ?
C00J C00P H00P 119.9 . . ?
C00J C00P C00W 120.28(18) . . ?
C00W C00P H00P 119.9 . . ?
C00K C00Q H00Q 120.8 . . ?
C00K C00Q C00S 118.36(16) . . ?
C00S C00Q H00Q 120.8 . . ?
C00M C00R H00R 119.9 . . ?
C00O C00R C00M 120.12(16) . . ?
C00O C00R H00R 119.9 . . ?
C00L C00S H00S 120.6 . . ?
C00Q C00S C00L 118.73(17) . . ?
C00Q C00S H00S 120.6 . . ?
F003 C00T C00N 108.21(15) . . ?
F003 C00T H00A 110.1 . . ?
F003 C00T H00B 110.1 . . ?
C00N C00T H00A 110.1 . . ?
C00N C00T H00B 110.1 . . ?
H00A C00T H00B 108.4 . . ?
C00L C00U H00U 120.7 . . ?
C00X C00U C00L 118.66(17) . . ?
C00X C00U H00U 120.7 . . ?
F006 C00V C00W 118.16(19) . . ?
F006 C00V C00Z 118.57(19) . . ?
C00W C00V C00Z 123.26(19) . . ?
C00P C00W H00W 120.8 . . ?
C00V C00W C00P 118.45(19) . . ?
C00V C00W H00W 120.8 . . ?
C00K C00X H00X 120.8 . . ?
C00U C00X C00K 118.30(18) . . ?
C00U C00X H00X 120.8 . . ?
C00J C00Y H00Y 119.5 . . ?
C00Z C00Y C00J 120.98(18) . . ?
C00Z C00Y H00Y 119.5 . . ?
C00V C00Z C00Y 117.68(19) . . ?
C00V C00Z H00Z 121.2 . . ?
C00Y C00Z H00Z 121.2 . . ?
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 O004 1.4313(13) . ?
S001 O008 1.4243(13) . ?
S001 N00B 1.7005(15) . ?
S001 C00L 1.7649(18) . ?
S002 O005 1.4243(13) . ?
S002 O007 1.4259(13) . ?
S002 N00B 1.6638(14) . ?
S002 C00H 1.7821(16) . ?
F003 C00T 1.395(2) . ?
F006 C00V 1.358(2) . ?
O009 N00C 1.214(2) . ?
O00A N00E 1.220(2) . ?
N00B C00N 1.520(2) . ?
N00C O00F 1.216(2) . ?
N00C C00G 1.469(2) . ?
O00D N00E 1.226(2) . ?
N00E C00K 1.475(2) . ?
C00G C00H 1.395(2) . ?
C00G C00M 1.377(2) . ?
C00H C00I 1.388(2) . ?
C00I H00I 0.9500 . ?
C00I C00O 1.392(2) . ?
C00J C00N 1.518(2) . ?
C00J C00P 1.389(3) . ?
C00J C00Y 1.395(3) . ?
C00K C00Q 1.376(3) . ?
C00K C00X 1.385(3) . ?
C00L C00S 1.391(2) . ?
C00L C00U 1.388(3) . ?
C00M H00M 0.9500 . ?
C00M C00R 1.382(3) . ?
C00N H00N 1.0000 . ?
C00N C00T 1.520(3) . ?
C00O H00O 0.9500 . ?
C00O C00R 1.379(3) . ?
C00P H00P 0.9500 . ?
C00P C00W 1.391(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.384(3) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T H00A 0.9900 . ?
C00T H00B 0.9900 . ?
C00U H00U 0.9500 . ?
C00U C00X 1.384(3) . ?
C00V C00W 1.372(3) . ?
C00V C00Z 1.374(3) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Y C00Z 1.389(3) . ?
C00Z H00Z 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
S001 N00B C00N C00J -110.45(14) . . . . ?
S001 N00B C00N C00T 119.18(14) . . . . ?
S001 C00L C00S C00Q 174.85(14) . . . . ?
S001 C00L C00U C00X -175.72(16) . . . . ?
S002 N00B C00N C00J 66.12(17) . . . . ?
S002 N00B C00N C00T -64.24(18) . . . . ?
S002 C00H C00I C00O 176.97(14) . . . . ?
O004 S001 N00B S002 -45.65(11) . . . . ?
O004 S001 N00B C00N 130.98(12) . . . . ?
O004 S001 C00L C00S -164.54(14) . . . . ?
O004 S001 C00L C00U 10.87(18) . . . . ?
O005 S002 N00B S001 -19.83(11) . . . . ?
O005 S002 N00B C00N 163.64(12) . . . . ?
O005 S002 C00H C00G -102.32(15) . . . . ?
O005 S002 C00H C00I 81.04(16) . . . . ?
F006 C00V C00W C00P -178.10(17) . . . . ?
F006 C00V C00Z C00Y 177.81(18) . . . . ?
O007 S002 N00B S001 -149.28(9) . . . . ?
O007 S002 N00B C00N 34.19(14) . . . . ?
O007 S002 C00H C00G 29.68(16) . . . . ?
O007 S002 C00H C00I -146.96(14) . . . . ?
O008 S001 N00B S002 -175.20(9) . . . . ?
O008 S001 N00B C00N 1.44(14) . . . . ?
O008 S001 C00L C00S -32.91(17) . . . . ?
O008 S001 C00L C00U 142.50(15) . . . . ?
O009 N00C C00G C00H 53.5(2) . . . . ?
O009 N00C C00G C00M -123.63(18) . . . . ?
O00A N00E C00K C00Q 9.7(3) . . . . ?
O00A N00E C00K C00X -169.83(18) . . . . ?
N00B S001 C00L C00S 78.89(16) . . . . ?
N00B S001 C00L C00U -105.70(16) . . . . ?
N00B S002 C00H C00G 143.72(14) . . . . ?
N00B S002 C00H C00I -32.92(16) . . . . ?
N00B C00N C00T F003 -50.9(2) . . . . ?
N00C C00G C00H S002 8.2(2) . . . . ?
N00C C00G C00H C00I -175.09(16) . . . . ?
N00C C00G C00M C00R 174.83(16) . . . . ?
O00D N00E C00K C00Q -168.72(18) . . . . ?
O00D N00E C00K C00X 11.7(3) . . . . ?
N00E C00K C00Q C00S -179.71(16) . . . . ?
N00E C00K C00X C00U 178.82(18) . . . . ?
O00F N00C C00G C00H -129.4(2) . . . . ?
O00F N00C C00G C00M 53.5(2) . . . . ?
C00G C00H C00I C00O 0.2(3) . . . . ?
C00G C00M C00R C00O 0.6(3) . . . . ?
C00H S002 N00B S001 96.34(10) . . . . ?
C00H S002 N00B C00N -80.19(14) . . . . ?
C00H C00G C00M C00R -2.3(3) . . . . ?
C00H C00I C00O C00R -1.8(3) . . . . ?
C00I C00O C00R C00M 1.4(3) . . . . ?
C00J C00N C00T F003 -178.60(15) . . . . ?
C00J C00P C00W C00V 0.8(3) . . . . ?
C00J C00Y C00Z C00V -0.2(3) . . . . ?
C00K C00Q C00S C00L 0.7(3) . . . . ?
C00L S001 N00B S002 70.69(11) . . . . ?
C00L S001 N00B C00N -112.67(13) . . . . ?
C00L C00U C00X C00K 1.0(3) . . . . ?
C00M C00G C00H S002 -174.90(13) . . . . ?
C00M C00G C00H C00I 1.8(3) . . . . ?
C00N C00J C00P C00W 172.10(17) . . . . ?
C00N C00J C00Y C00Z -172.61(17) . . . . ?
C00P C00J C00N N00B -89.0(2) . . . . ?
C00P C00J C00N C00T 40.1(2) . . . . ?
C00P C00J C00Y C00Z 2.6(3) . . . . ?
C00Q C00K C00X C00U -0.7(3) . . . . ?
C00S C00L C00U C00X -0.5(3) . . . . ?
C00U C00L C00S C00Q -0.4(3) . . . . ?
C00W C00V C00Z C00Y -1.9(3) . . . . ?
C00X C00K C00Q C00S -0.2(3) . . . . ?
C00Y C00J C00N N00B 86.05(19) . . . . ?
C00Y C00J C00N C00T -144.88(17) . . . . ?
C00Y C00J C00P C00W -2.9(3) . . . . ?
C00Z C00V C00W C00P 1.6(3) . . . . ?
