#------------------------------------------------------------------------------
#$Date: 2021-12-07 04:54:30 +0200 (Tue, 07 Dec 2021) $
#$Revision: 271160 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/37/7243767.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_7243767
loop_
_publ_author_name
'Okayasu, Misaki'
'Kikkawa, Shoko'
'Hikawa, Hidemasa'
'Azumaya, Isao'
_publ_section_title
;
 Relationship between crystal shape and unit cell shape: crystal shape
 modification via co-crystallization toward SXRD-suitable crystals
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              7760
_journal_page_last               7770
_journal_paper_doi               10.1039/D1CE00897H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C26 H27 N3 O4 S'
_chemical_formula_sum            'C26 H27 N3 O4 S'
_chemical_formula_weight         477.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-06-02 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                101.723(4)
_cell_angle_beta                 95.458(4)
_cell_angle_gamma                110.537(4)
_cell_formula_units_Z            2
_cell_length_a                   8.3499(5)
_cell_length_b                   11.4704(4)
_cell_length_c                   13.5710(6)
_cell_measurement_reflns_used    6832
_cell_measurement_temperature    93
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      2.67
_cell_volume                     1172.00(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37462
_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         27.498
_diffrn_reflns_theta_min         2.630
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             504.00
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5378
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0648P)²+0.3063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1370
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3797
_reflns_number_total             5378
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1ce00897h2.cif
_cod_data_source_block           sma_1d_s07a51N
_cod_depositor_comments
'Adding full bibliography for 7243759--7243776.cif.'
_cod_database_code               7243767
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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_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
S1 S 0.09101(7) 0.43468(5) 0.76093(4) 0.02545(16) Uani 1 1 d . . . . .
O1 O 0.06125(18) 0.30102(13) 0.72193(11) 0.0289(3) Uani 1 1 d . . . . .
O2 O -0.02508(18) 0.46754(14) 0.82216(11) 0.0301(4) Uani 1 1 d . . . . .
O3 O 0.2601(2) 1.00532(14) 0.65370(12) 0.0359(4) Uani 1 1 d . . . . .
O4 O 0.3249(2) 0.85068(15) 0.51004(12) 0.0385(4) Uani 1 1 d . . . . .
N1 N 0.0868(2) 0.48985(17) 0.65982(14) 0.0270(4) Uani 1 1 d . . . . .
N2 N 0.2082(2) 0.33208(17) 0.50801(13) 0.0309(4) Uani 1 1 d . . . . .
N3 N 0.3881(2) -0.08645(17) 0.10637(14) 0.0316(4) Uani 1 1 d . . . . .
C1 C 0.1306(3) 0.62333(19) 0.66387(16) 0.0256(5) Uani 1 1 d . . . . .
C2 C 0.0937(3) 0.7055(2) 0.73989(17) 0.0303(5) Uani 1 1 d . . . . .
H2 H 0.039582 0.674716 0.793038 0.036 Uiso 1 1 calc R U . . .
C3 C 0.1366(3) 0.8340(2) 0.73777(17) 0.0312(5) Uani 1 1 d . . . . .
H3 H 0.112495 0.890490 0.790464 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2131(3) 0.8805(2) 0.66092(17) 0.0293(5) Uani 1 1 d . . . . .
C5 C 0.2486(3) 0.7963(2) 0.58269(16) 0.0285(5) Uani 1 1 d . . . . .
C6 C 0.2072(3) 0.6694(2) 0.58534(16) 0.0279(5) Uani 1 1 d . . . . .
H6 H 0.231325 0.612613 0.532852 0.033 Uiso 1 1 calc R U . . .
C7 C 0.3038(3) 0.51330(18) 0.83275(15) 0.0249(4) Uani 1 1 d . . . . .
C8 C 0.4358(3) 0.47831(19) 0.79723(16) 0.0270(5) Uani 1 1 d . . . . .
H8 H 0.410928 0.414040 0.735201 0.032 Uiso 1 1 calc R U . . .
C9 C 0.6030(3) 0.53778(19) 0.85289(16) 0.0282(5) Uani 1 1 d . . . . .
H9 H 0.693024 0.513912 0.828761 0.034 Uiso 1 1 calc R U . . .
C10 C 0.6418(3) 0.63312(19) 0.94474(17) 0.0292(5) Uani 1 1 d . . . . .
C11 C 0.5082(3) 0.6671(2) 0.97772(16) 0.0299(5) Uani 1 1 d . . . . .
H11 H 0.533200 0.732638 1.038991 0.036 Uiso 1 1 calc R U . . .
C12 C 0.3394(3) 0.60792(19) 0.92347(16) 0.0283(5) Uani 1 1 d . . . . .
H12 H 0.249127 0.631430 0.947728 0.034 Uiso 1 1 calc R U . . .
C13 C 0.2417(3) 1.0935(2) 0.73837(19) 0.0389(6) Uani 1 1 d . . . . .
H13A H 0.278449 1.179421 0.725735 0.047 Uiso 1 1 calc R U . . .
H13B H 0.119766 1.065095 0.746734 0.047 Uiso 1 1 calc R U . . .
H13C H 0.314357 1.096683 0.800749 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3685(3) 0.7713(2) 0.43055(17) 0.0357(5) Uani 1 1 d . . . . .
H14A H 0.422070 0.821880 0.383807 0.043 Uiso 1 1 calc R U . . .
H14B H 0.450501 0.738856 0.460504 0.043 Uiso 1 1 calc R U . . .
H14C H 0.262837 0.698678 0.392709 0.043 Uiso 1 1 calc R U . . .
C15 C 0.8260(3) 0.7011(2) 1.00257(18) 0.0356(5) Uani 1 1 d . . . . .
H15A H 0.894784 0.648696 0.980957 0.043 Uiso 1 1 calc R U . . .
H15B H 0.826256 0.710139 1.076705 0.043 Uiso 1 1 calc R U . . .
C16 C 0.9108(3) 0.8339(2) 0.9837(2) 0.0447(6) Uani 1 1 d . . . . .
H16A H 1.030117 0.875434 1.022326 0.054 Uiso 1 1 calc R U . . .
H16B H 0.912609 0.825131 0.910538 0.054 Uiso 1 1 calc R U . . .
H16C H 0.844131 0.886529 1.006217 0.054 Uiso 1 1 calc R U . . .
C17 C 0.2850(3) 0.3717(2) 0.43277(18) 0.0370(6) Uani 1 1 d . . . . .
H17 H 0.314357 0.459407 0.432157 0.044 Uiso 1 1 calc R U . . .
C18 C 0.3249(3) 0.2935(2) 0.35540(17) 0.0350(5) Uani 1 1 d . . . . .
H18 H 0.378498 0.327594 0.303304 0.042 Uiso 1 1 calc R U . . .
C19 C 0.2864(3) 0.16455(19) 0.35392(15) 0.0252(4) Uani 1 1 d . . . . .
C20 C 0.2087(3) 0.1229(2) 0.43347(16) 0.0283(5) Uani 1 1 d . . . . .
H20 H 0.181620 0.036556 0.437469 0.034 Uiso 1 1 calc R U . . .
C21 C 0.1709(3) 0.2080(2) 0.50678(16) 0.0305(5) Uani 1 1 d . . . . .
H21 H 0.115390 0.176565 0.559281 0.037 Uiso 1 1 calc R U . . .
C22 C 0.2920(3) -0.1318(2) 0.17370(17) 0.0332(5) Uani 1 1 d . . . . .
H22 H 0.244951 -0.222309 0.165203 0.040 Uiso 1 1 calc R U . . .
C23 C 0.2563(3) -0.0559(2) 0.25491(17) 0.0306(5) Uani 1 1 d . . . . .
H23 H 0.186781 -0.094220 0.300002 0.037 Uiso 1 1 calc R U . . .
C24 C 0.3236(3) 0.07815(19) 0.26996(15) 0.0247(4) Uani 1 1 d . . . . .
C25 C 0.4237(3) 0.1254(2) 0.20039(16) 0.0296(5) Uani 1 1 d . . . . .
H25 H 0.473108 0.215526 0.207013 0.036 Uiso 1 1 calc R U . . .
C26 C 0.4517(3) 0.0415(2) 0.12125(16) 0.0323(5) Uani 1 1 d . . . . .
H26 H 0.520309 0.077091 0.074722 0.039 Uiso 1 1 calc R U . . .
H1 H 0.128(3) 0.456(3) 0.616(2) 0.045(8) Uiso 1 1 d . . . . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(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
O2 S1 O1 118.85(9) . . ?
O2 S1 N1 109.38(9) . . ?
O1 S1 N1 104.67(9) . . ?
O2 S1 C7 107.94(9) . . ?
O1 S1 C7 108.20(9) . . ?
N1 S1 C7 107.27(10) . . ?
C4 O3 C13 115.90(18) . . ?
C5 O4 C14 117.76(17) . . ?
C1 N1 S1 123.53(15) . . ?
C1 N1 H1 111.8(19) . . ?
S1 N1 H1 111.5(19) . . ?
C17 N2 C21 116.01(19) . . ?
C22 N3 C26 115.71(18) . . ?
C2 C1 C6 119.61(19) . . ?
C2 C1 N1 122.52(19) . . ?
C6 C1 N1 117.82(18) . . ?
C1 C2 C3 119.4(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 121.4(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
O3 C4 C3 124.9(2) . . ?
O3 C4 C5 115.92(19) . . ?
C3 C4 C5 119.17(19) . . ?
O4 C5 C6 125.48(19) . . ?
O4 C5 C4 115.13(18) . . ?
C6 C5 C4 119.38(19) . . ?
C5 C6 C1 121.02(19) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
C8 C7 C12 120.6(2) . . ?
C8 C7 S1 118.58(16) . . ?
C12 C7 S1 120.81(16) . . ?
C9 C8 C7 119.48(19) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 120.9(2) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 118.4(2) . . ?
C11 C10 C15 121.1(2) . . ?
C9 C10 C15 120.4(2) . . ?
C12 C11 C10 121.6(2) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C7 119.0(2) . . ?
C11 C12 H12 120.5 . . ?
C7 C12 H12 120.5 . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C14 H14A 109.5 . . ?
O4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 C16 111.54(18) . . ?
C10 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
C10 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C18 124.2(2) . . ?
N2 C17 H17 117.9 . . ?
C18 C17 H17 117.9 . . ?
C17 C18 C19 119.9(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 116.19(19) . . ?
C20 C19 C24 123.07(18) . . ?
C18 C19 C24 120.73(19) . . ?
C21 C20 C19 119.8(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
N2 C21 C20 123.9(2) . . ?
N2 C21 H21 118.0 . . ?
C20 C21 H21 118.0 . . ?
N3 C22 C23 124.5(2) . . ?
N3 C22 H22 117.7 . . ?
C23 C22 H22 117.7 . . ?
C22 C23 C24 119.4(2) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 116.24(19) . . ?
C25 C24 C19 121.77(18) . . ?
C23 C24 C19 121.98(19) . . ?
C26 C25 C24 120.16(19) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
N3 C26 C25 124.0(2) . . ?
N3 C26 H26 118.0 . . ?
C25 C26 H26 118.0 . . ?
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
S1 O2 1.4334(15) . ?
S1 O1 1.4389(14) . ?
S1 N1 1.6259(19) . ?
S1 C7 1.764(2) . ?
O3 C4 1.373(2) . ?
O3 C13 1.427(3) . ?
O4 C5 1.363(3) . ?
O4 C14 1.426(3) . ?
N1 C1 1.432(3) . ?
N1 H1 0.81(3) . ?
N2 C17 1.330(3) . ?
N2 C21 1.342(3) . ?
N3 C22 1.338(3) . ?
N3 C26 1.338(3) . ?
C1 C2 1.385(3) . ?
C1 C6 1.395(3) . ?
C2 C3 1.397(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(3) . ?
C5 C6 1.382(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(3) . ?
C7 C12 1.394(3) . ?
C8 C9 1.381(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.405(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(3) . ?
C10 C15 1.507(3) . ?
C11 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.524(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(3) . ?
C19 C24 1.484(3) . ?
C20 C21 1.386(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.384(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.402(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(3) . ?
C25 C26 1.386(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 N2 . . . 2.952(3) 0.81(3) 2.16(3) 169(3) no
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
O2 S1 N1 C1 59.05(19) . . . . ?
O1 S1 N1 C1 -172.58(16) . . . . ?
C7 S1 N1 C1 -57.78(19) . . . . ?
S1 N1 C1 C2 -34.5(3) . . . . ?
S1 N1 C1 C6 148.03(17) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
N1 C1 C2 C3 -178.55(19) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C13 O3 C4 C3 6.2(3) . . . . ?
C13 O3 C4 C5 -173.48(18) . . . . ?
C2 C3 C4 O3 -179.60(19) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C14 O4 C5 C6 -0.9(3) . . . . ?
C14 O4 C5 C4 178.23(18) . . . . ?
O3 C4 C5 O4 -0.1(3) . . . . ?
C3 C4 C5 O4 -179.80(19) . . . . ?
O3 C4 C5 C6 179.13(18) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
O4 C5 C6 C1 179.3(2) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C2 C1 C6 C5 0.7(3) . . . . ?
N1 C1 C6 C5 178.18(18) . . . . ?
O2 S1 C7 C8 168.53(15) . . . . ?
O1 S1 C7 C8 38.72(18) . . . . ?
N1 S1 C7 C8 -73.70(17) . . . . ?
O2 S1 C7 C12 -11.1(2) . . . . ?
O1 S1 C7 C12 -140.89(17) . . . . ?
N1 S1 C7 C12 106.68(18) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
S1 C7 C8 C9 -179.34(15) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C8 C9 C10 C15 -177.50(18) . . . . ?
C9 C10 C11 C12 1.2(3) . . . . ?
C15 C10 C11 C12 178.02(19) . . . . ?
C10 C11 C12 C7 -1.0(3) . . . . ?
C8 C7 C12 C11 0.2(3) . . . . ?
S1 C7 C12 C11 179.86(15) . . . . ?
C11 C10 C15 C16 -75.7(3) . . . . ?
C9 C10 C15 C16 101.0(2) . . . . ?
C21 N2 C17 C18 0.8(3) . . . . ?
N2 C17 C18 C19 -0.9(4) . . . . ?
C17 C18 C19 C20 -0.3(3) . . . . ?
C17 C18 C19 C24 178.3(2) . . . . ?
C18 C19 C20 C21 1.4(3) . . . . ?
C24 C19 C20 C21 -177.14(19) . . . . ?
C17 N2 C21 C20 0.4(3) . . . . ?
C19 C20 C21 N2 -1.5(3) . . . . ?
C26 N3 C22 C23 0.0(3) . . . . ?
N3 C22 C23 C24 -0.1(3) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C22 C23 C24 C19 178.42(19) . . . . ?
C20 C19 C24 C25 -170.3(2) . . . . ?
C18 C19 C24 C25 11.3(3) . . . . ?
C20 C19 C24 C23 11.3(3) . . . . ?
C18 C19 C24 C23 -167.1(2) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C19 C24 C25 C26 -178.22(19) . . . . ?
C22 N3 C26 C25 0.2(3) . . . . ?
C24 C25 C26 N3 -0.4(3) . . . . ?
