# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_irk845
_database_code_depnum_ccdc_archive 'CCDC 2260734'
loop_
_audit_author_name
_audit_author_address
'Irina Bagryanskaya'
;Institute of Organic Chemistry, Novosibirsk 
Russia
;
_audit_update_record             
;
2023-05-05 deposited with the CCDC.	2023-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
 2-Benzyl-3-phenyl-4-(phenylethynyl)-5-(thiophen-2-yl)-1H-pyrrole
;
_chemical_name_common            ?
_chemical_melting_point          430
_chemical_formula_moiety         'C29 H21 N S'
_chemical_formula_sum            'C29 H21 N S'
_chemical_formula_weight         415.53

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.1310(4)
_cell_length_b                   8.5709(3)
_cell_length_c                   13.8389(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.507(2)
_cell_angle_gamma                90
_cell_volume                     1082.67(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7702
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.06

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.166
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6899
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18631
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.231
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4956
_reflns_number_gt                4183
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0330P)²+0.0877P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1716 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4956
_refine_ls_number_parameters     302
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0756
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

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
S10 S 0.65482(14) 0.50265(14) 0.63280(11) 0.0411(3) Uani 0.768(4) 1 d . . P A 1
C7 C 0.5135(16) 0.2986(17) 0.5265(11) 0.086(6) Uani 0.768(4) 1 d . . P A 1
H7A H 0.446425 0.224186 0.504495 0.104 Uiso 0.768(4) 1 calc R U P A 1
S10' S 0.5116(13) 0.2974(12) 0.5092(11) 0.0605(18) Uani 0.232(4) 1 d . . P A 2
C7' C 0.625(3) 0.467(3) 0.6195(19) 0.067(6) Uani 0.232(4) 1 d . U P A 2
H7B H 0.647053 0.530671 0.672508 0.080 Uiso 0.232(4) 1 calc R U P A 2
N3 N 0.2995(2) 0.2453(2) 0.68354(13) 0.0398(4) Uani 1 1 d . . . . .
H1N H 0.318(3) 0.158(3) 0.6572(17) 0.048 Uiso 1 1 d . U . . .
C1 C 0.3308(2) 0.4843(2) 0.74103(14) 0.0364(4) Uani 1 1 d . . . . .
C2 C 0.3870(2) 0.3750(3) 0.67884(15) 0.0376(5) Uani 1 1 d . . . . .
C4 C 0.1876(2) 0.2690(2) 0.74646(15) 0.0379(5) Uani 1 1 d . . . . .
C5 C 0.2011(2) 0.4186(2) 0.78202(14) 0.0368(5) Uani 1 1 d . . . . .
C6 C 0.5064(2) 0.3846(3) 0.61206(16) 0.0390(5) Uani 1 1 d . U . . .
C8 C 0.7305(3) 0.4509(3) 0.52832(19) 0.0495(6) Uani 1 1 d . . . . .
H8A H 0.820009 0.489657 0.508548 0.059 Uiso 1 1 calc R U . A 1
C9 C 0.6512(3) 0.3494(3) 0.4762(2) 0.0587(7) Uani 1 1 d . . . . .
H9A H 0.677443 0.313550 0.415650 0.070 Uiso 1 1 calc R U . A 1
C11 C 0.0896(3) 0.1381(3) 0.77610(15) 0.0432(5) Uani 1 1 d . . . . .
H11B H 0.010805 0.181895 0.813192 0.052 Uiso 1 1 calc R U . . .
H11A H 0.145549 0.069513 0.818826 0.052 Uiso 1 1 calc R U . . .
C12 C 0.0225(2) 0.0409(2) 0.69567(14) 0.0356(5) Uani 1 1 d . . . . .
C13 C 0.0361(3) -0.1198(3) 0.69732(17) 0.0460(5) Uani 1 1 d . . . . .
H13A H 0.090327 -0.167010 0.747032 0.055 Uiso 1 1 calc R U . . .
C14 C -0.0295(3) -0.2110(3) 0.62654(19) 0.0566(7) Uani 1 1 d . . . . .
H14A H -0.018376 -0.318861 0.628580 0.068 Uiso 1 1 calc R U . . .
C15 C -0.1109(3) -0.1439(3) 0.55335(19) 0.0542(7) Uani 1 1 d . . . . .
H15A H -0.155396 -0.205802 0.505804 0.065 Uiso 1 1 calc R U . . .
C16 C -0.1266(2) 0.0157(3) 0.55046(17) 0.0532(6) Uani 1 1 d . . . . .
H16A H -0.182593 0.061815 0.501153 0.064 Uiso 1 1 calc R U . . .
C17 C -0.0595(2) 0.1075(3) 0.62054(16) 0.0441(5) Uani 1 1 d . . . . .
H17A H -0.069288 0.215372 0.617389 0.053 Uiso 1 1 calc R U . . .
C18 C 0.1000(2) 0.5032(3) 0.84485(13) 0.0381(4) Uani 1 1 d . . . . .
C19 C -0.0502(2) 0.5066(3) 0.82282(15) 0.0441(5) Uani 1 1 d . . . . .
H19A H -0.087500 0.447296 0.771554 0.053 Uiso 1 1 calc R U . . .
C20 C -0.1439(3) 0.5966(3) 0.87594(19) 0.0589(7) Uani 1 1 d . . . . .
H20A H -0.243777 0.596701 0.860873 0.071 Uiso 1 1 calc R U . . .
C21 C -0.0899(3) 0.6860(4) 0.9511(2) 0.0706(8) Uani 1 1 d . . . . .
H21A H -0.152897 0.747725 0.986488 0.085 Uiso 1 1 calc R U . . .
C22 C 0.0564(3) 0.6842(4) 0.97391(19) 0.0681(8) Uani 1 1 d . . . . .
H22A H 0.092665 0.745332 1.024662 0.082 Uiso 1 1 calc R U . . .
C23 C 0.1512(3) 0.5927(3) 0.92235(17) 0.0524(6) Uani 1 1 d . . . . .
H23A H 0.250238 0.590825 0.939685 0.063 Uiso 1 1 calc R U . . .
C24 C 0.3893(2) 0.6348(3) 0.76194(15) 0.0395(5) Uani 1 1 d . . . . .
C25 C 0.4370(2) 0.7592(3) 0.78575(16) 0.0422(5) Uani 1 1 d . . . . .
C26 C 0.4894(2) 0.9098(2) 0.81582(15) 0.0398(5) Uani 1 1 d . . . . .
C27 C 0.4274(3) 0.9853(3) 0.89413(16) 0.0493(6) Uani 1 1 d . . . . .
H27A H 0.353907 0.936261 0.928114 0.059 Uiso 1 1 calc R U . . .
C28 C 0.4744(3) 1.1321(3) 0.9215(2) 0.0600(7) Uani 1 1 d . . . . .
H28A H 0.432249 1.181765 0.973668 0.072 Uiso 1 1 calc R U . . .
C29 C 0.5831(3) 1.2051(3) 0.8721(2) 0.0603(7) Uani 1 1 d . . . . .
H29A H 0.613811 1.304525 0.890455 0.072 Uiso 1 1 calc R U . . .
C30 C 0.6465(3) 1.1319(3) 0.7959(2) 0.0591(7) Uani 1 1 d . . . . .
H30A H 0.720753 1.181666 0.763037 0.071 Uiso 1 1 calc R U . . .
C31 C 0.6013(3) 0.9849(3) 0.76732(18) 0.0520(6) Uani 1 1 d . . . . .
H31A H 0.645554 0.935935 0.715698 0.062 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
S10 C8 1.679(3) . ?
S10 C6 1.709(2) . ?
C7 C6 1.398(14) . ?
C7 C9 1.517(15) . ?
C7 H7A 0.9300 . ?
S10' C9 1.436(14) . ?
S10' C6 1.609(13) . ?
C7' C6 1.30(2) . ?
C7' C8 1.61(3) . ?
C7' H7B 0.9300 . ?
N3 C2 1.371(3) . ?
N3 C4 1.375(3) . ?
N3 H1N 0.85(3) . ?
C1 C2 1.381(3) . ?
C1 C24 1.423(3) . ?
C1 C5 1.441(3) . ?
C2 C6 1.450(3) . ?
C4 C5 1.378(3) . ?
C4 C11 1.499(3) . ?
C5 C18 1.475(3) . ?
C8 C9 1.331(4) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C11 C12 1.508(3) . ?
C11 H11B 0.9700 . ?
C11 H11A 0.9700 . ?
C12 C13 1.382(3) . ?
C12 C17 1.388(3) . ?
C13 C14 1.378(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.367(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.376(4) . ?
C15 H15A 0.9300 . ?
C16 C17 1.380(3) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C23 1.389(3) . ?
C18 C19 1.398(3) . ?
C19 C20 1.379(3) . ?
C19 H19A 0.9300 . ?
C20 C21 1.374(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.364(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.381(4) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 C25 1.194(3) . ?
C25 C26 1.435(3) . ?
C26 C31 1.395(3) . ?
C26 C27 1.394(3) . ?
C27 C28 1.380(3) . ?
C27 H27A 0.9300 . ?
C28 C29 1.370(4) . ?
C28 H28A 0.9300 . ?
C29 C30 1.369(4) . ?
C29 H29A 0.9300 . ?
C30 C31 1.380(4) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?

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
C8 S10 C6 92.38(13) . . ?
C6 C7 C9 107.1(10) . . ?
C6 C7 H7A 126.4 . . ?
C9 C7 H7A 126.4 . . ?
C9 S10' C6 100.6(8) . . ?
C6 C7' C8 113.8(15) . . ?
C6 C7' H7B 123.1 . . ?
C8 C7' H7B 123.1 . . ?
C2 N3 C4 110.76(18) . . ?
C2 N3 H1N 124.5(16) . . ?
C4 N3 H1N 124.2(17) . . ?
C2 C1 C24 126.74(19) . . ?
C2 C1 C5 107.62(18) . . ?
C24 C1 C5 125.64(18) . . ?
N3 C2 C1 107.09(18) . . ?
N3 C2 C6 121.69(19) . . ?
C1 C2 C6 131.06(19) . . ?
N3 C4 C5 107.58(18) . . ?
N3 C4 C11 121.47(19) . . ?
C5 C4 C11 130.34(19) . . ?
C4 C5 C1 106.88(18) . . ?
C4 C5 C18 128.05(19) . . ?
C1 C5 C18 124.96(18) . . ?
C7 C6 C2 124.2(7) . . ?
C2 C6 S10' 125.3(5) . . ?
C2 C6 C7' 128.4(12) . . ?
S10' C6 C7' 106.3(13) . . ?
C7 C6 S10 113.6(7) . . ?
C2 C6 S10 122.20(17) . . ?
C9 C8 S10 114.1(2) . . ?
C9 C8 C7' 98.8(8) . . ?
C9 C8 H8A 122.9 . . ?
S10 C8 H8A 122.9 . . ?
C8 C9 C7 112.6(6) . . ?
C8 C9 S10' 120.3(6) . . ?
C8 C9 H9A 123.7 . . ?
C7 C9 H9A 123.7 . . ?
C4 C11 C12 116.46(17) . . ?
C4 C11 H11B 108.2 . . ?
C12 C11 H11B 108.2 . . ?
C4 C11 H11A 108.2 . . ?
C12 C11 H11A 108.2 . . ?
H11B C11 H11A 107.3 . . ?
C13 C12 C17 117.9(2) . . ?
C13 C12 C11 120.3(2) . . ?
C17 C12 C11 121.75(19) . . ?
C12 C13 C14 121.1(2) . . ?
C12 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C14 C15 C16 119.6(2) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16A 119.9 . . ?
C17 C16 H16A 119.9 . . ?
C16 C17 C12 120.9(2) . . ?
C16 C17 H17A 119.6 . . ?
C12 C17 H17A 119.6 . . ?
C23 C18 C19 117.7(2) . . ?
C23 C18 C5 121.6(2) . . ?
C19 C18 C5 120.49(18) . . ?
C20 C19 C18 121.0(2) . . ?
C20 C19 H19A 119.5 . . ?
C18 C19 H19A 119.5 . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C22 C21 C20 119.9(3) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 120.7(3) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C22 C23 C18 120.7(2) . . ?
C22 C23 H23A 119.7 . . ?
C18 C23 H23A 119.7 . . ?
C25 C24 C1 175.7(2) . . ?
C24 C25 C26 178.0(2) . . ?
C31 C26 C27 118.5(2) . . ?
C31 C26 C25 121.2(2) . . ?
C27 C26 C25 120.2(2) . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C29 C28 C27 120.2(2) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 C31 120.7(2) . . ?
C29 C30 H30A 119.7 . . ?
C31 C30 H30A 119.7 . . ?
C30 C31 C26 120.0(2) . . ?
C30 C31 H31A 120.0 . . ?
C26 C31 H31A 120.0 . . ?

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
C4 N3 C2 C1 0.6(2) . . . . ?
C4 N3 C2 C6 -175.18(19) . . . . ?
C24 C1 C2 N3 177.7(2) . . . . ?
C5 C1 C2 N3 -2.0(2) . . . . ?
C24 C1 C2 C6 -7.0(4) . . . . ?
C5 C1 C2 C6 173.2(2) . . . . ?
C2 N3 C4 C5 1.1(2) . . . . ?
C2 N3 C4 C11 -170.80(19) . . . . ?
N3 C4 C5 C1 -2.3(2) . . . . ?
C11 C4 C5 C1 168.6(2) . . . . ?
N3 C4 C5 C18 173.99(19) . . . . ?
C11 C4 C5 C18 -15.0(4) . . . . ?
C2 C1 C5 C4 2.7(2) . . . . ?
C24 C1 C5 C4 -177.0(2) . . . . ?
C2 C1 C5 C18 -173.74(19) . . . . ?
C24 C1 C5 C18 6.5(3) . . . . ?
C9 C7 C6 C2 177.2(4) . . . . ?
C9 C7 C6 S10 -3.7(11) . . . . ?
N3 C2 C6 C7 24.1(8) . . . . ?
C1 C2 C6 C7 -150.6(8) . . . . ?
N3 C2 C6 S10' 29.1(6) . . . . ?
C1 C2 C6 S10' -145.5(5) . . . . ?
N3 C2 C6 C7' -154.2(15) . . . . ?
C1 C2 C6 C7' 31.2(16) . . . . ?
N3 C2 C6 S10 -154.91(18) . . . . ?
C1 C2 C6 S10 30.4(3) . . . . ?
C9 S10' C6 C2 179.7(3) . . . . ?
C9 S10' C6 C7' 2.4(14) . . . . ?
C8 C7' C6 C2 -178.3(7) . . . . ?
C8 C7' C6 S10' -1(2) . . . . ?
C8 S10 C6 C7 2.1(7) . . . . ?
C8 S10 C6 C2 -178.78(19) . . . . ?
C6 S10 C8 C9 0.5(2) . . . . ?
C6 C7' C8 C9 -0.7(19) . . . . ?
S10 C8 C9 C7 -2.7(7) . . . . ?
C7' C8 C9 S10' 2.6(11) . . . . ?
C6 C7 C9 C8 4.1(11) . . . . ?
C6 S10' C9 C8 -3.3(8) . . . . ?
N3 C4 C11 C12 -50.4(3) . . . . ?
C5 C4 C11 C12 139.8(2) . . . . ?
C4 C11 C12 C13 127.6(2) . . . . ?
C4 C11 C12 C17 -55.3(3) . . . . ?
C17 C12 C13 C14 0.1(3) . . . . ?
C11 C12 C13 C14 177.3(2) . . . . ?
C12 C13 C14 C15 -0.6(4) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C15 C16 C17 C12 -1.1(4) . . . . ?
C13 C12 C17 C16 0.7(3) . . . . ?
C11 C12 C17 C16 -176.4(2) . . . . ?
C4 C5 C18 C23 137.2(2) . . . . ?
C1 C5 C18 C23 -47.1(3) . . . . ?
C4 C5 C18 C19 -48.5(3) . . . . ?
C1 C5 C18 C19 127.2(2) . . . . ?
C23 C18 C19 C20 0.4(3) . . . . ?
C5 C18 C19 C20 -174.2(2) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C19 C20 C21 C22 -0.8(5) . . . . ?
C20 C21 C22 C23 -0.3(5) . . . . ?
C21 C22 C23 C18 1.5(5) . . . . ?
C19 C18 C23 C22 -1.5(4) . . . . ?
C5 C18 C23 C22 173.0(2) . . . . ?
C31 C26 C27 C28 1.2(4) . . . . ?
C25 C26 C27 C28 -178.1(2) . . . . ?
C26 C27 C28 C29 -0.3(4) . . . . ?
C27 C28 C29 C30 -0.6(4) . . . . ?
C28 C29 C30 C31 0.5(4) . . . . ?
C29 C30 C31 C26 0.4(4) . . . . ?
C27 C26 C31 C30 -1.3(4) . . . . ?
C25 C26 C31 C30 178.0(2) . . . . ?

_refine_diff_density_max         0.113
_refine_diff_density_min         -0.122
_refine_diff_density_rms         0.028

