#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:22:44 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/81/7158158.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_7158158
loop_
_publ_author_name
'Vroemans, Robby'
'Ribone, Sergio R.'
'Thomas, Joice'
'Van Meervelt, Luc'
'Ollevier, Thierry'
'Dehaen, Wim'
_publ_section_title
;
 Synthesis of homochiral sulfanyl- and sulfoxide-substituted
 naphthyltriazoles and study of the conformational stability.
;
_journal_issue                   29
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6521
_journal_page_last               6526
_journal_paper_doi               10.1039/d1ob00784j
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C26 H21 N3 O2 S'
_chemical_formula_sum            'C26 H21 N3 O2 S'
_chemical_formula_weight         439.52
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-02-26
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2021-04-09 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.84610(10)
_cell_length_b                   15.7021(3)
_cell_length_c                   21.1251(4)
_cell_measurement_reflns_used    5702
_cell_measurement_temperature    100.03(10)
_cell_measurement_theta_max      28.5660
_cell_measurement_theta_min      3.1210
_cell_volume                     2270.91(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.03(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9631
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  25.00   1.00   22.50    --  -17.00 -99.00-120.00   45
  2  ω     -2.00  88.00   1.00   22.50    --   19.03  57.00 150.00   90
  3  ω     -2.00  88.00   1.00   22.50    --   19.03  57.00  60.00   90
  4  ω    -93.00 -68.00   1.00   22.50    --  -17.00-178.00-150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0067055000
_diffrn_orient_matrix_UB_12      -0.0424223000
_diffrn_orient_matrix_UB_13      0.0288672000
_diffrn_orient_matrix_UB_21      -0.0326734000
_diffrn_orient_matrix_UB_22      -0.0069873000
_diffrn_orient_matrix_UB_23      0.0184262000
_diffrn_orient_matrix_UB_31      -0.0041342000
_diffrn_orient_matrix_UB_32      -0.0137989000
_diffrn_orient_matrix_UB_33      -0.0977181000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11256
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         26.340
_diffrn_reflns_theta_min         2.592
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details
;
 Flack x determined using 1671 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0371
_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)+(0.0336P)²+0.5517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0865
_reflns_Friedel_coverage         0.743
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4267
_reflns_number_total             4637
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ob00784j2.cif
_cod_data_source_block           wdh1062
_cod_depositor_comments
'Adding full bibliography for 7158157--7158160.cif.'
_cod_database_code               7158158
_chemical_oxdiff_formula         'C25 H21 N3 O2 S1'
_chemical_oxdiff_usercomment     'RV-34-A t18'
_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 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Riding coordinates:
 O25(H25)
2.b Ternary CH refined with riding coordinates:
 C23(H23)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C18(H18), C19(H19), C20(H20),
 C21(H21), C22(H22), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-02-25
_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 1.174
_oxdiff_exptl_absorpt_empirical_full_min 0.863
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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
S16 S -1.16626(9) 0.92396(4) 0.13067(3) 0.01862(15) Uani 1 1 d . . . . .
O25 O -0.6694(3) 0.86782(13) 0.18145(9) 0.0295(5) Uani 1 1 d . . . . .
H25 H -0.5579 0.8881 0.1743 0.044 Uiso 1 1 d R . . . .
O32 O -1.3672(3) 0.95719(12) 0.14543(9) 0.0254(4) Uani 1 1 d . . . . .
N11 N -1.0331(3) 0.72207(13) 0.22575(10) 0.0207(5) Uani 1 1 d . . . . .
N14 N -1.2175(3) 0.74855(15) 0.14579(10) 0.0248(5) Uani 1 1 d . . . . .
N15 N -1.1522(4) 0.68690(14) 0.18160(10) 0.0260(5) Uani 1 1 d . . . . .
C1 C -0.9097(4) 0.86393(16) 0.26028(12) 0.0175(5) Uani 1 1 d . . . . .
C2 C -0.9838(4) 0.88901(16) 0.32054(12) 0.0187(5) Uani 1 1 d . . . . .
C3 C -1.1714(4) 0.86375(16) 0.34213(12) 0.0220(6) Uani 1 1 d . . . . .
H3 H -1.2506 0.8281 0.3164 0.026 Uiso 1 1 calc R . . . .
C4 C -1.2386(4) 0.8906(2) 0.39982(14) 0.0290(7) Uani 1 1 d . . . . .
H4 H -1.3644 0.8732 0.4137 0.035 Uiso 1 1 calc R . . . .
C5 C -1.1252(5) 0.94344(19) 0.43876(13) 0.0321(7) Uani 1 1 d . . . . .
H5 H -1.1736 0.9614 0.4787 0.039 Uiso 1 1 calc R . . . .
C6 C -0.9442(5) 0.96882(19) 0.41873(14) 0.0294(7) Uani 1 1 d . . . . .
H6 H -0.8675 1.0045 0.4452 0.035 Uiso 1 1 calc R . . . .
C7 C -0.8692(4) 0.94282(16) 0.35928(12) 0.0228(6) Uani 1 1 d . . . . .
C8 C -0.6854(4) 0.97061(18) 0.33631(13) 0.0271(6) Uani 1 1 d . . . . .
H8 H -0.6071 1.0064 0.3622 0.033 Uiso 1 1 calc R . . . .
C9 C -0.6183(4) 0.94749(17) 0.27831(14) 0.0264(6) Uani 1 1 d . . . . .
H9 H -0.4953 0.9677 0.2639 0.032 Uiso 1 1 calc R . . . .
C10 C -0.7312(4) 0.89342(18) 0.23933(13) 0.0217(6) Uani 1 1 d . . . . .
C12 C -1.0229(4) 0.80775(16) 0.21852(12) 0.0184(5) Uani 1 1 d . . . . .
C13 C -1.1396(4) 0.82308(16) 0.16699(12) 0.0191(5) Uani 1 1 d . . . . .
C17 C -1.1706(4) 0.88684(16) 0.05072(12) 0.0231(6) Uani 1 1 d . . . . .
C18 C -0.9952(5) 0.8897(2) 0.01768(14) 0.0342(7) Uani 1 1 d . . . . .
H18 H -0.8816 0.9130 0.0368 0.041 Uiso 1 1 calc R . . . .
C19 C -0.9884(7) 0.8585(2) -0.04289(16) 0.0497(10) Uani 1 1 d . . . . .
H19 H -0.8693 0.8592 -0.0659 0.060 Uiso 1 1 calc R . . . .
C20 C -1.1541(8) 0.8262(2) -0.06999(15) 0.0582(12) Uani 1 1 d . . . . .
H20 H -1.1480 0.8037 -0.1117 0.070 Uiso 1 1 calc R . . . .
C21 C -1.3307(7) 0.8258(2) -0.03793(16) 0.0531(11) Uani 1 1 d . . . . .
H21 H -1.4448 0.8045 -0.0580 0.064 Uiso 1 1 calc R . . . .
C22 C -1.3406(5) 0.85680(18) 0.02429(14) 0.0334(7) Uani 1 1 d . . . . .
H22 H -1.4599 0.8570 0.0472 0.040 Uiso 1 1 calc R . . . .
C23 C -0.9164(4) 0.66965(17) 0.27010(13) 0.0237(6) Uani 1 1 d . . . . .
H23 H -0.7901 0.7001 0.2775 0.028 Uiso 1 1 calc R . . . .
C24 C -0.8684(5) 0.58410(18) 0.24001(14) 0.0342(7) Uani 1 1 d . . . . .
H24A H -0.9887 0.5511 0.2346 0.051 Uiso 1 1 calc GR . . . .
H24B H -0.7781 0.5527 0.2674 0.051 Uiso 1 1 calc GR . . . .
H24C H -0.8073 0.5934 0.1986 0.051 Uiso 1 1 calc GR . . . .
C26 C -1.0164(4) 0.66012(17) 0.33365(13) 0.0253(6) Uani 1 1 d . . . . .
C27 C -1.2019(5) 0.62503(19) 0.33840(15) 0.0338(7) Uani 1 1 d . . . . .
H27 H -1.2693 0.6075 0.3013 0.041 Uiso 1 1 calc R . . . .
C28 C -1.2891(6) 0.6155(2) 0.39736(18) 0.0483(9) Uani 1 1 d . . . . .
H28 H -1.4152 0.5907 0.4007 0.058 Uiso 1 1 calc R . . . .
C29 C -1.1917(7) 0.6425(2) 0.45145(17) 0.0547(11) Uani 1 1 d . . . . .
H29 H -1.2528 0.6375 0.4917 0.066 Uiso 1 1 calc R . . . .
C30 C -1.0066(7) 0.6764(2) 0.44680(16) 0.0507(10) Uani 1 1 d . . . . .
H30 H -0.9386 0.6935 0.4839 0.061 Uiso 1 1 calc R . . . .
C31 C -0.9201(5) 0.6854(2) 0.38816(14) 0.0361(7) Uani 1 1 d . . . . .
H31 H -0.7929 0.7093 0.3852 0.043 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
O32 S16 C13 108.37(11) . . ?
O32 S16 C17 107.09(12) . . ?
C13 S16 C17 96.86(12) . . ?
C10 O25 H25 109.5 . . ?
N15 N11 C23 122.2(2) . . ?
C12 N11 N15 111.0(2) . . ?
C12 N11 C23 126.5(2) . . ?
N15 N14 C13 108.2(2) . . ?
N14 N15 N11 107.6(2) . . ?
C2 C1 C12 121.0(2) . . ?
C10 C1 C2 120.6(2) . . ?
C10 C1 C12 118.4(2) . . ?
C3 C2 C1 122.1(2) . . ?
C7 C2 C1 119.0(2) . . ?
C7 C2 C3 118.9(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(3) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 119.0(3) . . ?
C2 C7 C8 118.6(2) . . ?
C6 C7 C8 122.4(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(3) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.1(3) . . ?
C10 C9 H9 120.0 . . ?
O25 C10 C1 117.8(2) . . ?
O25 C10 C9 122.2(2) . . ?
C1 C10 C9 119.9(2) . . ?
N11 C12 C1 123.8(2) . . ?
N11 C12 C13 103.5(2) . . ?
C13 C12 C1 132.7(2) . . ?
N14 C13 S16 125.89(19) . . ?
N14 C13 C12 109.8(2) . . ?
C12 C13 S16 124.2(2) . . ?
C18 C17 S16 116.7(2) . . ?
C22 C17 S16 120.7(2) . . ?
C22 C17 C18 122.6(3) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.1(3) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.7(4) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.4(3) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 117.3(4) . . ?
C17 C22 H22 121.3 . . ?
C21 C22 H22 121.3 . . ?
N11 C23 H23 107.4 . . ?
N11 C23 C24 110.1(2) . . ?
N11 C23 C26 111.8(2) . . ?
C24 C23 H23 107.4 . . ?
C26 C23 H23 107.4 . . ?
C26 C23 C24 112.4(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27 C26 C23 121.1(3) . . ?
C31 C26 C23 119.6(3) . . ?
C31 C26 C27 119.3(3) . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.9(3) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 119.6 . . ?
C30 C31 C26 120.8(3) . . ?
C30 C31 H31 119.6 . . ?
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
S16 O32 1.5038(19) . ?
S16 C13 1.770(3) . ?
S16 C17 1.787(3) . ?
O25 H25 0.8402 . ?
O25 C10 1.355(3) . ?
N11 N15 1.356(3) . ?
N11 C12 1.356(3) . ?
N11 C23 1.481(3) . ?
N14 N15 1.307(3) . ?
N14 C13 1.362(3) . ?
C1 C2 1.426(4) . ?
C1 C10 1.380(4) . ?
C1 C12 1.468(3) . ?
C2 C3 1.419(4) . ?
C2 C7 1.414(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.369(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.368(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.417(4) . ?
C7 C8 1.418(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.358(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.413(4) . ?
C12 C13 1.372(4) . ?
C17 C18 1.389(4) . ?
C17 C22 1.374(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.371(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.367(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.404(4) . ?
C22 H22 0.9500 . ?
C23 H23 1.0000 . ?
C23 C24 1.522(4) . ?
C23 C26 1.514(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C27 1.388(4) . ?
C26 C31 1.385(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(5) . ?
C31 H31 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
S16 C17 C18 C19 177.1(2) . . . . ?
S16 C17 C22 C21 -177.6(2) . . . . ?
O32 S16 C13 N14 76.7(3) . . . . ?
O32 S16 C13 C12 -108.7(2) . . . . ?
O32 S16 C17 C18 151.6(2) . . . . ?
O32 S16 C17 C22 -28.7(2) . . . . ?
N11 C12 C13 S16 -174.32(19) . . . . ?
N11 C12 C13 N14 1.0(3) . . . . ?
N11 C23 C26 C27 58.1(3) . . . . ?
N11 C23 C26 C31 -123.0(3) . . . . ?
N15 N11 C12 C1 178.3(2) . . . . ?
N15 N11 C12 C13 -0.9(3) . . . . ?
N15 N11 C23 C24 28.4(3) . . . . ?
N15 N11 C23 C26 -97.3(3) . . . . ?
N15 N14 C13 S16 174.4(2) . . . . ?
N15 N14 C13 C12 -0.8(3) . . . . ?
C1 C2 C3 C4 -178.7(3) . . . . ?
C1 C2 C7 C6 179.0(2) . . . . ?
C1 C2 C7 C8 0.7(4) . . . . ?
C1 C12 C13 S16 6.6(4) . . . . ?
C1 C12 C13 N14 -178.1(3) . . . . ?
C2 C1 C10 O25 -179.5(2) . . . . ?
C2 C1 C10 C9 1.4(4) . . . . ?
C2 C1 C12 N11 -79.4(3) . . . . ?
C2 C1 C12 C13 99.5(4) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C2 C7 C8 C9 0.5(4) . . . . ?
C3 C2 C7 C6 0.9(4) . . . . ?
C3 C2 C7 C8 -177.5(2) . . . . ?
C3 C4 C5 C6 0.2(5) . . . . ?
C4 C5 C6 C7 0.1(4) . . . . ?
C5 C6 C7 C2 -0.6(4) . . . . ?
C5 C6 C7 C8 177.6(3) . . . . ?
C6 C7 C8 C9 -177.7(3) . . . . ?
C7 C2 C3 C4 -0.6(4) . . . . ?
C7 C8 C9 C10 -0.8(4) . . . . ?
C8 C9 C10 O25 -179.2(3) . . . . ?
C8 C9 C10 C1 -0.1(4) . . . . ?
C10 C1 C2 C3 176.4(2) . . . . ?
C10 C1 C2 C7 -1.6(4) . . . . ?
C10 C1 C12 N11 101.9(3) . . . . ?
C10 C1 C12 C13 -79.2(4) . . . . ?
C12 N11 N15 N14 0.5(3) . . . . ?
C12 N11 C23 C24 -144.3(3) . . . . ?
C12 N11 C23 C26 90.0(3) . . . . ?
C12 C1 C2 C3 -2.2(4) . . . . ?
C12 C1 C2 C7 179.7(2) . . . . ?
C12 C1 C10 O25 -0.8(4) . . . . ?
C12 C1 C10 C9 -179.9(2) . . . . ?
C13 S16 C17 C18 -96.7(2) . . . . ?
C13 S16 C17 C22 83.0(2) . . . . ?
C13 N14 N15 N11 0.2(3) . . . . ?
C17 S16 C13 N14 -33.9(3) . . . . ?
C17 S16 C13 C12 140.7(2) . . . . ?
C17 C18 C19 C20 0.9(5) . . . . ?
C18 C17 C22 C21 2.0(4) . . . . ?
C18 C19 C20 C21 1.2(5) . . . . ?
C19 C20 C21 C22 -1.7(5) . . . . ?
C20 C21 C22 C17 0.1(4) . . . . ?
C22 C17 C18 C19 -2.6(4) . . . . ?
C23 N11 N15 N14 -173.3(2) . . . . ?
C23 N11 C12 C1 -8.3(4) . . . . ?
C23 N11 C12 C13 172.5(2) . . . . ?
C23 C26 C27 C28 178.8(3) . . . . ?
C23 C26 C31 C30 -179.1(3) . . . . ?
C24 C23 C26 C27 -66.2(3) . . . . ?
C24 C23 C26 C31 112.6(3) . . . . ?
C26 C27 C28 C29 1.0(5) . . . . ?
C27 C26 C31 C30 -0.2(5) . . . . ?
C27 C28 C29 C30 -1.8(6) . . . . ?
C28 C29 C30 C31 1.6(6) . . . . ?
C29 C30 C31 C26 -0.6(5) . . . . ?
C31 C26 C27 C28 0.0(5) . . . . ?
