#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557972.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_1557972
loop_
_publ_author_name
'Singh, Bara'
'Bankar, Siddheshwar K.'
'Kumar, Ketan'
'Ramasastry, S. S. V.'
_publ_section_title
;
 Palladium-catalysed 5-endo-trig allylic (hetero)arylation
;
_journal_issue                   19
_journal_name_full               'Chemical Science'
_journal_page_first              4948
_journal_page_last               4953
_journal_paper_doi               10.1039/D0SC01932A
_journal_volume                  11
_journal_year                    2020
_chemical_absolute_configuration S
_chemical_formula_moiety         'C26 H19 N O S'
_chemical_formula_sum            'C26 H19 N O S'
_chemical_formula_weight         393.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-13 deposited with the CCDC.	2020-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.722(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8666(13)
_cell_length_b                   9.9949(9)
_cell_length_c                   11.3565(17)
_cell_measurement_reflns_used    2284
_cell_measurement_temperature    298.0(2)
_cell_measurement_theta_max      31.9130
_cell_measurement_theta_min      3.0430
_cell_volume                     1017.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 119.00   0.50   25.00    --   29.89  54.00-180.00  376
  2  ω    -69.00 119.00   0.50   25.00    --   29.89  54.00 -60.00  376
  3  ω    -69.00  23.00   0.50   25.00    --   29.89  54.00  60.00  184
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0610215000
_diffrn_orient_matrix_UB_12      -0.0155063000
_diffrn_orient_matrix_UB_13      0.0152118000
_diffrn_orient_matrix_UB_21      -0.0379952000
_diffrn_orient_matrix_UB_22      -0.0297055000
_diffrn_orient_matrix_UB_23      -0.0619661000
_diffrn_orient_matrix_UB_31      0.0331403000
_diffrn_orient_matrix_UB_32      -0.0625346000
_diffrn_orient_matrix_UB_33      0.0256377000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12440
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.064
_diffrn_reflns_theta_min         2.838
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7f (Rigaku Oxford Diffraction, 2015)
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    1.285
_exptl_crystal_description       plate
_exptl_crystal_F_000             412
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Flack x determined using 970 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         6810
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0389P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1470
_reflns_Friedel_coverage         0.771
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.807
_reflns_number_gt                3217
_reflns_number_total             6810
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01932a2.cif
_cod_data_source_block           sam_03_81_rt
_cod_depositor_comments
;Adding full bibliography for 1557972--1557973.cif.

 Adding full bibliography for 1557972--1557973.cif.
;
_cod_database_code               1557972
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C26 H14 N1 O1 S1'
_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.
;
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C20(H20a,H20b)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C16(H16), C17(H17), C9(H9), C2(H2), C18(H18), C4(H4), C19(H19),
 C26(H26), C3(H3), C22(H22), C25(H25), C24(H24), C23(H23)
2.c Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.032
_oxdiff_exptl_absorpt_empirical_full_min 0.969
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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_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 -0.04868(13) 0.07429(11) 0.29320(13) 0.0711(4) Uani 1 1 d . . . . .
O002 O 0.0885(3) 0.5517(3) 0.2058(3) 0.0635(8) Uani 1 1 d . . . . .
N003 N 0.3451(3) 0.5425(3) 0.2997(3) 0.0520(8) Uani 1 1 d . . . . .
C004 C 0.2047(4) 0.4874(4) 0.2462(4) 0.0481(9) Uani 1 1 d . . . . .
C005 C 0.3888(4) 0.3173(4) 0.3031(4) 0.0461(8) Uani 1 1 d . . . . .
C006 C 0.2202(4) 0.3345(4) 0.2429(4) 0.0457(8) Uani 1 1 d . . . . .
C007 C 0.1512(4) 0.2488(4) 0.4395(4) 0.0470(9) Uani 1 1 d . . . . .
C008 C 0.1415(4) 0.2589(3) 0.3108(4) 0.0464(8) Uani 1 1 d . . . . .
C009 C 0.1431(4) 0.2816(4) 0.1052(4) 0.0528(9) Uani 1 1 d . . . . .
C00A C 0.4563(4) 0.4429(3) 0.3346(4) 0.0494(9) Uani 1 1 d . . . . .
C00B C 0.0509(4) 0.1494(4) 0.4434(4) 0.0540(10) Uani 1 1 d . . . . .
C00C C 0.2407(5) 0.3169(4) 0.5535(4) 0.0526(9) Uani 1 1 d . . . . .
H00C H 0.3072 0.3826 0.5531 0.063 Uiso 1 1 calc R . . . .
C00D C 0.3564(4) 0.7427(4) 0.1764(4) 0.0566(10) Uani 1 1 d . . . . .
C00E C 0.0410(4) 0.1750(4) 0.2241(4) 0.0560(10) Uani 1 1 d . . . . .
C00F C 0.4747(5) 0.2040(4) 0.3258(4) 0.0583(10) Uani 1 1 d . . . . .
H00F H 0.4306 0.1201 0.3036 0.070 Uiso 1 1 calc R . . . .
C00G C 0.6298(5) 0.2175(4) 0.3831(5) 0.0640(11) Uani 1 1 d . . . . .
H00G H 0.6897 0.1417 0.4003 0.077 Uiso 1 1 calc R . . . .
C00H C 0.3692(5) 0.6863(4) 0.3036(4) 0.0591(11) Uani 1 1 d . . . . .
H00A H 0.4678 0.7063 0.3701 0.071 Uiso 1 1 calc R . . . .
H00B H 0.2968 0.7302 0.3277 0.071 Uiso 1 1 calc R . . . .
C00I C 0.0408(5) 0.1893(4) 0.0969(4) 0.0606(11) Uani 1 1 d . . . . .
H00I H -0.0197 0.1427 0.0226 0.073 Uiso 1 1 calc R . . . .
C00J C 0.0408(5) 0.1177(4) 0.5590(5) 0.0629(12) Uani 1 1 d . . . . .
H00J H -0.0248 0.0519 0.5612 0.076 Uiso 1 1 calc R . . . .
C00K C 0.6946(5) 0.3418(5) 0.4142(5) 0.0703(13) Uani 1 1 d . . . . .
H00K H 0.7981 0.3488 0.4517 0.084 Uiso 1 1 calc R . . . .
C00L C 0.2278(5) 0.2839(4) 0.6673(4) 0.0636(11) Uani 1 1 d . . . . .
H00L H 0.2862 0.3285 0.7436 0.076 Uiso 1 1 calc R . . . .
C00M C 0.6094(5) 0.4563(4) 0.3911(5) 0.0645(12) Uani 1 1 d . . . . .
H00M H 0.6539 0.5401 0.4129 0.077 Uiso 1 1 calc R . . . .
C00N C 0.4101(5) 0.6771(5) 0.0979(5) 0.0721(13) Uani 1 1 d . . . . .
H00N H 0.4555 0.5940 0.1236 0.087 Uiso 1 1 calc R . . . .
C00O C 0.1292(5) 0.1853(5) 0.6690(5) 0.0699(13) Uani 1 1 d . . . . .
H00O H 0.1233 0.1650 0.7467 0.084 Uiso 1 1 calc R . . . .
C00P C 0.1792(5) 0.3331(5) -0.0020(4) 0.0726(13) Uani 1 1 d . . . . .
H00D H 0.1784 0.4291 -0.0015 0.109 Uiso 1 1 calc GR . . . .
H00E H 0.1061 0.3012 -0.0836 0.109 Uiso 1 1 calc GR . . . .
H00H H 0.2763 0.3020 0.0102 0.109 Uiso 1 1 calc GR . . . .
C00Q C 0.2893(6) 0.8664(4) 0.1361(5) 0.0779(14) Uani 1 1 d . . . . .
H00Q H 0.2519 0.9125 0.1872 0.093 Uiso 1 1 calc R . . . .
C00R C 0.3981(6) 0.7317(6) -0.0181(5) 0.0888(16) Uani 1 1 d . . . . .
H00R H 0.4342 0.6856 -0.0701 0.107 Uiso 1 1 calc R . . . .
C00S C 0.3324(7) 0.8541(7) -0.0550(6) 0.104(2) Uani 1 1 d . . . . .
H00S H 0.3249 0.8918 -0.1324 0.125 Uiso 1 1 calc R . . . .
C00T C 0.2774(8) 0.9221(6) 0.0201(7) 0.108(2) Uani 1 1 d . . . . .
H00T H 0.2323 1.0051 -0.0063 0.130 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 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'
S S 0.1246 0.1234 '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
C00E S001 C00B 90.4(2) . . ?
C004 N003 C00A 111.3(3) . . ?
C004 N003 C00H 122.1(3) . . ?
C00A N003 C00H 126.2(3) . . ?
O002 C004 N003 124.6(3) . . ?
O002 C004 C006 126.9(4) . . ?
N003 C004 C006 108.5(3) . . ?
C00A C005 C006 109.2(3) . . ?
C00F C005 C006 130.6(3) . . ?
C00F C005 C00A 120.2(3) . . ?
C005 C006 C004 101.7(3) . . ?
C008 C006 C004 114.1(3) . . ?
C008 C006 C005 114.5(3) . . ?
C008 C006 C009 102.1(3) . . ?
C009 C006 C004 111.0(3) . . ?
C009 C006 C005 114.0(3) . . ?
C00B C007 C008 109.5(3) . . ?
C00C C007 C008 131.1(3) . . ?
C00C C007 C00B 119.4(4) . . ?
C007 C008 C006 137.0(3) . . ?
C00E C008 C006 108.4(3) . . ?
C00E C008 C007 114.5(3) . . ?
C00I C009 C006 110.5(3) . . ?
C00I C009 C00P 127.4(4) . . ?
C00P C009 C006 122.1(4) . . ?
C005 C00A N003 109.3(3) . . ?
C00M C00A N003 129.4(3) . . ?
C00M C00A C005 121.3(4) . . ?
C007 C00B S001 112.8(3) . . ?
C00J C00B S001 126.2(3) . . ?
C00J C00B C007 121.0(4) . . ?
C007 C00C H00C 120.8 . . ?
C00L C00C C007 118.4(4) . . ?
C00L C00C H00C 120.8 . . ?
C00N C00D C00H 122.7(4) . . ?
C00N C00D C00Q 118.1(5) . . ?
C00Q C00D C00H 119.2(4) . . ?
C008 C00E S001 112.8(3) . . ?
C008 C00E C00I 111.0(4) . . ?
C00I C00E S001 136.1(3) . . ?
C005 C00F H00F 120.7 . . ?
C005 C00F C00G 118.6(4) . . ?
C00G C00F H00F 120.7 . . ?
C00F C00G H00G 119.7 . . ?
C00K C00G C00F 120.6(4) . . ?
C00K C00G H00G 119.7 . . ?
N003 C00H C00D 113.2(3) . . ?
N003 C00H H00A 108.9 . . ?
N003 C00H H00B 108.9 . . ?
C00D C00H H00A 108.9 . . ?
C00D C00H H00B 108.9 . . ?
H00A C00H H00B 107.8 . . ?
C009 C00I C00E 108.1(4) . . ?
C009 C00I H00I 126.0 . . ?
C00E C00I H00I 126.0 . . ?
C00B C00J H00J 120.7 . . ?
C00O C00J C00B 118.6(4) . . ?
C00O C00J H00J 120.7 . . ?
C00G C00K H00K 119.3 . . ?
C00G C00K C00M 121.4(4) . . ?
C00M C00K H00K 119.3 . . ?
C00C C00L H00L 119.4 . . ?
C00C C00L C00O 121.2(4) . . ?
C00O C00L H00L 119.4 . . ?
C00A C00M C00K 118.0(4) . . ?
C00A C00M H00M 121.0 . . ?
C00K C00M H00M 121.0 . . ?
C00D C00N H00N 119.2 . . ?
C00D C00N C00R 121.6(5) . . ?
C00R C00N H00N 119.2 . . ?
C00J C00O C00L 121.3(4) . . ?
C00J C00O H00O 119.3 . . ?
C00L C00O H00O 119.3 . . ?
C009 C00P H00D 109.5 . . ?
C009 C00P H00E 109.5 . . ?
C009 C00P H00H 109.5 . . ?
H00D C00P H00E 109.5 . . ?
H00D C00P H00H 109.5 . . ?
H00E C00P H00H 109.5 . . ?
C00D C00Q H00Q 119.7 . . ?
C00D C00Q C00T 120.6(6) . . ?
C00T C00Q H00Q 119.7 . . ?
C00N C00R H00R 120.5 . . ?
C00S C00R C00N 119.1(6) . . ?
C00S C00R H00R 120.5 . . ?
C00R C00S H00S 119.5 . . ?
C00R C00S C00T 120.9(6) . . ?
C00T C00S H00S 119.5 . . ?
C00Q C00T H00T 120.2 . . ?
C00S C00T C00Q 119.6(6) . . ?
C00S C00T H00T 120.2 . . ?
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 C00B 1.743(5) . ?
S001 C00E 1.730(4) . ?
O002 C004 1.224(4) . ?
N003 C004 1.374(5) . ?
N003 C00A 1.410(5) . ?
N003 C00H 1.455(5) . ?
C004 C006 1.538(5) . ?
C005 C006 1.521(5) . ?
C005 C00A 1.396(5) . ?
C005 C00F 1.372(5) . ?
C006 C008 1.506(5) . ?
C006 C009 1.519(5) . ?
C007 C008 1.427(5) . ?
C007 C00B 1.415(5) . ?
C007 C00C 1.401(5) . ?
C008 C00E 1.357(5) . ?
C009 C00I 1.341(6) . ?
C009 C00P 1.496(5) . ?
C00A C00M 1.378(5) . ?
C00B C00J 1.395(6) . ?
C00C H00C 0.9300 . ?
C00C C00L 1.390(5) . ?
C00D C00H 1.506(6) . ?
C00D C00N 1.378(6) . ?
C00D C00Q 1.387(6) . ?
C00E C00I 1.450(6) . ?
C00F H00F 0.9300 . ?
C00F C00G 1.396(6) . ?
C00G H00G 0.9300 . ?
C00G C00K 1.374(6) . ?
C00H H00A 0.9700 . ?
C00H H00B 0.9700 . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00O 1.366(6) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.379(6) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.391(6) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00N C00R 1.384(7) . ?
C00O H00O 0.9300 . ?
C00P H00D 0.9600 . ?
C00P H00E 0.9600 . ?
C00P H00H 0.9600 . ?
C00Q H00Q 0.9300 . ?
C00Q C00T 1.388(8) . ?
C00R H00R 0.9300 . ?
C00R C00S 1.366(8) . ?
C00S H00S 0.9300 . ?
C00S C00T 1.368(8) . ?
C00T H00T 0.9300 . ?
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 C00B C00J C00O 178.9(3) . . . . ?
S001 C00E C00I C009 -176.2(4) . . . . ?
O002 C004 C006 C005 178.7(4) . . . . ?
O002 C004 C006 C008 -57.5(5) . . . . ?
O002 C004 C006 C009 57.1(5) . . . . ?
N003 C004 C006 C005 0.3(4) . . . . ?
N003 C004 C006 C008 124.1(3) . . . . ?
N003 C004 C006 C009 -121.3(3) . . . . ?
N003 C00A C00M C00K -179.3(4) . . . . ?
C004 N003 C00A C005 0.3(4) . . . . ?
C004 N003 C00A C00M -179.6(4) . . . . ?
C004 N003 C00H C00D -79.0(5) . . . . ?
C004 C006 C008 C007 -62.5(6) . . . . ?
C004 C006 C008 C00E 121.6(4) . . . . ?
C004 C006 C009 C00I -123.3(4) . . . . ?
C004 C006 C009 C00P 55.1(5) . . . . ?
C005 C006 C008 C007 54.1(6) . . . . ?
C005 C006 C008 C00E -121.8(4) . . . . ?
C005 C006 C009 C00I 122.6(4) . . . . ?
C005 C006 C009 C00P -59.0(5) . . . . ?
C005 C00A C00M C00K 0.8(7) . . . . ?
C005 C00F C00G C00K -0.9(7) . . . . ?
C006 C005 C00A N003 -0.1(4) . . . . ?
C006 C005 C00A C00M 179.8(4) . . . . ?
C006 C005 C00F C00G 179.9(4) . . . . ?
C006 C008 C00E S001 176.1(2) . . . . ?
C006 C008 C00E C00I -1.6(5) . . . . ?
C006 C009 C00I C00E 0.5(5) . . . . ?
C007 C008 C00E S001 -0.9(5) . . . . ?
C007 C008 C00E C00I -178.6(3) . . . . ?
C007 C00B C00J C00O 0.4(6) . . . . ?
C007 C00C C00L C00O 0.3(6) . . . . ?
C008 C006 C009 C00I -1.4(4) . . . . ?
C008 C006 C009 C00P 177.0(4) . . . . ?
C008 C007 C00B S001 0.0(4) . . . . ?
C008 C007 C00B C00J 178.7(4) . . . . ?
C008 C007 C00C C00L -178.8(4) . . . . ?
C008 C00E C00I C009 0.7(5) . . . . ?
C009 C006 C008 C007 177.7(4) . . . . ?
C009 C006 C008 C00E 1.8(4) . . . . ?
C00A N003 C004 O002 -178.8(4) . . . . ?
C00A N003 C004 C006 -0.3(4) . . . . ?
C00A N003 C00H C00D 93.5(5) . . . . ?
C00A C005 C006 C004 -0.1(4) . . . . ?
C00A C005 C006 C008 -123.6(3) . . . . ?
C00A C005 C006 C009 119.4(4) . . . . ?
C00A C005 C00F C00G 1.2(6) . . . . ?
C00B S001 C00E C008 0.7(3) . . . . ?
C00B S001 C00E C00I 177.7(5) . . . . ?
C00B C007 C008 C006 -175.2(4) . . . . ?
C00B C007 C008 C00E 0.6(4) . . . . ?
C00B C007 C00C C00L 0.1(5) . . . . ?
C00B C00J C00O C00L -0.1(6) . . . . ?
C00C C007 C008 C006 3.8(7) . . . . ?
C00C C007 C008 C00E 179.6(4) . . . . ?
C00C C007 C00B S001 -179.1(3) . . . . ?
C00C C007 C00B C00J -0.5(5) . . . . ?
C00C C00L C00O C00J -0.3(6) . . . . ?
C00D C00N C00R C00S 0.5(8) . . . . ?
C00D C00Q C00T C00S 0.1(9) . . . . ?
C00E S001 C00B C007 -0.4(3) . . . . ?
C00E S001 C00B C00J -179.0(4) . . . . ?
C00F C005 C006 C004 -178.9(4) . . . . ?
C00F C005 C006 C008 57.6(6) . . . . ?
C00F C005 C006 C009 -59.4(6) . . . . ?
C00F C005 C00A N003 178.9(4) . . . . ?
C00F C005 C00A C00M -1.2(6) . . . . ?
C00F C00G C00K C00M 0.5(8) . . . . ?
C00G C00K C00M C00A -0.5(7) . . . . ?
C00H N003 C004 O002 -5.3(6) . . . . ?
C00H N003 C004 C006 173.1(3) . . . . ?
C00H N003 C00A C005 -172.9(4) . . . . ?
C00H N003 C00A C00M 7.2(7) . . . . ?
C00H C00D C00N C00R -179.4(4) . . . . ?
C00H C00D C00Q C00T 179.1(5) . . . . ?
C00N C00D C00H N003 -39.0(6) . . . . ?
C00N C00D C00Q C00T -0.2(7) . . . . ?
C00N C00R C00S C00T -0.7(9) . . . . ?
C00P C009 C00I C00E -177.8(4) . . . . ?
C00Q C00D C00H N003 141.7(4) . . . . ?
C00Q C00D C00N C00R 0.0(7) . . . . ?
C00R C00S C00T C00Q 0.4(10) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306352
