# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_mo_20210908WXL322_0m
_database_code_depnum_ccdc_archive 'CCDC 2282332'
loop_
_audit_author_name
_audit_author_address
'Ya-Jing Chen'
;Zhengzhou University
China
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H16 Cl N3'
_chemical_formula_weight         357.83

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.3817(8)
_cell_length_b                   8.4440(3)
_cell_length_c                   19.9088(8)
_cell_angle_alpha                90
_cell_angle_beta                 120.5860(10)
_cell_angle_gamma                90
_cell_volume                     3528.5(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    9991
_cell_measurement_theta_min      2.3767
_cell_measurement_theta_max      28.2090

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.227
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'd8 venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56152
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.173
_diffrn_reflns_theta_max         28.327
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4405
_reflns_number_gt                3522
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0570P)²+2.3419P] 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_number_reflns         4405
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1236
_refine_ls_wR_factor_gt          0.1119
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.16965(2) 1.05097(7) 0.50038(3) 0.06633(17) Uani 1 1 d . . . . .
N1 N 0.51779(5) 0.64146(14) 0.67461(7) 0.0379(3) Uani 1 1 d . . . . .
N2 N 0.42519(6) 0.75574(17) 0.65098(7) 0.0433(3) Uani 1 1 d . . . . .
H1B H 0.4369(10) 0.711(2) 0.6937(12) 0.065 Uiso 1 1 d . U . . .
N3 N 0.45075(5) 0.77244(15) 0.55274(7) 0.0384(3) Uani 1 1 d . . . . .
C1 C 0.71972(11) 0.3347(3) 0.81233(12) 0.0838(7) Uani 1 1 d . . . . .
H1 H 0.755277 0.277634 0.848274 0.101 Uiso 1 1 calc R U . . .
C2 C 0.66549(10) 0.3309(2) 0.81571(10) 0.0649(5) Uani 1 1 d . . . . .
H13 H 0.663909 0.270548 0.853761 0.078 Uiso 1 1 calc R U . . .
C3 C 0.61267(8) 0.41632(19) 0.76280(9) 0.0481(4) Uani 1 1 d . . . . .
H14 H 0.575925 0.414093 0.765991 0.058 Uiso 1 1 calc R U . . .
C4 C 0.61380(7) 0.50579(19) 0.70472(8) 0.0410(3) Uani 1 1 d . . . . .
C5 C 0.55719(6) 0.59858(16) 0.64945(8) 0.0362(3) Uani 1 1 d . . . . .
C6 C 0.46542(6) 0.72259(17) 0.62363(8) 0.0364(3) Uani 1 1 d . . . . .
C7 C 0.36493(6) 0.82829(18) 0.61216(8) 0.0379(3) Uani 1 1 d . . . . .
C8 C 0.32183(8) 0.7861(2) 0.63505(10) 0.0534(4) Uani 1 1 d . . . . .
H15 H 0.333445 0.711001 0.674164 0.064 Uiso 1 1 calc R U . . .
C9 C 0.26188(8) 0.8539(2) 0.60071(11) 0.0561(4) Uani 1 1 d . . . . .
H2 H 0.233250 0.823685 0.616127 0.067 Uiso 1 1 calc R U . . .
C10 C 0.24522(7) 0.96543(19) 0.54407(9) 0.0438(3) Uani 1 1 d . . . . .
C11 C 0.34708(7) 0.9428(2) 0.55494(9) 0.0472(4) Uani 1 1 d . . . . .
H4 H 0.375447 0.973778 0.539228 0.057 Uiso 1 1 calc R U . . .
C12 C 0.28722(8) 1.0114(2) 0.52094(10) 0.0511(4) Uani 1 1 d . . . . .
H3 H 0.275466 1.088346 0.482583 0.061 Uiso 1 1 calc R U . . .
C13 C 0.54529(7) 0.64235(18) 0.57587(8) 0.0400(3) Uani 1 1 d . . . . .
H5 H 0.572393 0.611009 0.558278 0.048 Uiso 1 1 calc R U . . .
C14 C 0.49186(6) 0.73407(16) 0.52940(7) 0.0360(3) Uani 1 1 d . . . . .
C15 C 0.47766(7) 0.79901(17) 0.45276(8) 0.0377(3) Uani 1 1 d . . . . .
C16 C 0.51847(8) 0.7759(2) 0.42425(9) 0.0510(4) Uani 1 1 d . . . . .
H6 H 0.554616 0.713606 0.452317 0.061 Uiso 1 1 calc R U . . .
C17 C 0.50629(9) 0.8441(2) 0.35472(10) 0.0571(4) Uani 1 1 d . . . . .
H7 H 0.534146 0.826637 0.336515 0.069 Uiso 1 1 calc R U . . .
C18 C 0.45383(9) 0.9366(2) 0.31276(9) 0.0540(4) Uani 1 1 d . . . . .
H10 H 0.446107 0.983454 0.266451 0.065 Uiso 1 1 calc R U . . .
C19 C 0.41251(9) 0.9601(2) 0.33947(10) 0.0577(4) Uani 1 1 d . . . . .
H8 H 0.376540 1.022778 0.310940 0.069 Uiso 1 1 calc R U . . .
C20 C 0.42391(8) 0.8911(2) 0.40866(9) 0.0508(4) Uani 1 1 d . . . . .
H9 H 0.395161 0.906814 0.425668 0.061 Uiso 1 1 calc R U . . .
C21 C 0.72211(10) 0.4231(4) 0.75580(13) 0.0956(9) Uani 1 1 d . . . . .
H12 H 0.759392 0.425882 0.753819 0.115 Uiso 1 1 calc R U . . .
C22 C 0.66909(8) 0.5080(3) 0.70166(11) 0.0683(6) Uani 1 1 d . . . . .
H11 H 0.670850 0.566576 0.663242 0.082 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
Cl1 C10 1.7442(15) . ?
N1 C5 1.3397(17) . ?
N1 C6 1.3456(18) . ?
N2 C6 1.3713(17) . ?
N2 C7 1.4056(18) . ?
N2 H1B 0.84(2) . ?
N3 C6 1.3354(17) . ?
N3 C14 1.3414(17) . ?
C1 C2 1.358(3) . ?
C1 C21 1.376(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(2) . ?
C2 H13 0.9300 . ?
C3 C4 1.393(2) . ?
C3 H14 0.9300 . ?
C4 C22 1.380(2) . ?
C4 C5 1.478(2) . ?
C5 C13 1.3907(19) . ?
C7 C11 1.385(2) . ?
C7 C8 1.388(2) . ?
C8 C9 1.384(2) . ?
C8 H15 0.9300 . ?
C9 C10 1.363(2) . ?
C9 H2 0.9300 . ?
C10 C12 1.375(2) . ?
C11 C12 1.385(2) . ?
C11 H4 0.9300 . ?
C12 H3 0.9300 . ?
C13 C14 1.3879(19) . ?
C13 H5 0.9300 . ?
C14 C15 1.4869(18) . ?
C15 C20 1.386(2) . ?
C15 C16 1.387(2) . ?
C16 C17 1.385(2) . ?
C16 H6 0.9300 . ?
C17 C18 1.363(3) . ?
C17 H7 0.9300 . ?
C18 C19 1.372(3) . ?
C18 H10 0.9300 . ?
C19 C20 1.387(2) . ?
C19 H8 0.9300 . ?
C20 H9 0.9300 . ?
C21 C22 1.389(3) . ?
C21 H12 0.9300 . ?
C22 H11 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
C5 N1 C6 116.18(12) . . ?
C6 N2 C7 129.01(12) . . ?
C6 N2 H1B 111.7(14) . . ?
C7 N2 H1B 118.4(14) . . ?
C6 N3 C14 116.39(12) . . ?
C2 C1 C21 120.07(18) . . ?
C2 C1 H1 120.0 . . ?
C21 C1 H1 120.0 . . ?
C1 C2 C3 120.2(2) . . ?
C1 C2 H13 119.9 . . ?
C3 C2 H13 119.9 . . ?
C2 C3 C4 120.77(17) . . ?
C2 C3 H14 119.6 . . ?
C4 C3 H14 119.6 . . ?
C22 C4 C3 118.44(15) . . ?
C22 C4 C5 121.54(15) . . ?
C3 C4 C5 120.01(14) . . ?
N1 C5 C13 121.14(13) . . ?
N1 C5 C4 116.14(12) . . ?
C13 C5 C4 122.71(12) . . ?
N3 C6 N1 126.78(12) . . ?
N3 C6 N2 119.62(12) . . ?
N1 C6 N2 113.59(12) . . ?
C11 C7 C8 118.40(13) . . ?
C11 C7 N2 124.03(13) . . ?
C8 C7 N2 117.53(13) . . ?
C9 C8 C7 121.18(15) . . ?
C9 C8 H15 119.4 . . ?
C7 C8 H15 119.4 . . ?
C10 C9 C8 119.34(14) . . ?
C10 C9 H2 120.3 . . ?
C8 C9 H2 120.3 . . ?
C9 C10 C12 120.85(14) . . ?
C9 C10 Cl1 119.56(12) . . ?
C12 C10 Cl1 119.59(13) . . ?
C7 C11 C12 120.40(14) . . ?
C7 C11 H4 119.8 . . ?
C12 C11 H4 119.8 . . ?
C10 C12 C11 119.82(15) . . ?
C10 C12 H3 120.1 . . ?
C11 C12 H3 120.1 . . ?
C14 C13 C5 118.19(12) . . ?
C14 C13 H5 120.9 . . ?
C5 C13 H5 120.9 . . ?
N3 C14 C13 121.14(12) . . ?
N3 C14 C15 116.20(12) . . ?
C13 C14 C15 122.64(12) . . ?
C20 C15 C16 117.61(14) . . ?
C20 C15 C14 120.54(13) . . ?
C16 C15 C14 121.80(13) . . ?
C17 C16 C15 121.13(16) . . ?
C17 C16 H6 119.4 . . ?
C15 C16 H6 119.4 . . ?
C18 C17 C16 120.54(16) . . ?
C18 C17 H7 119.7 . . ?
C16 C17 H7 119.7 . . ?
C17 C18 C19 119.37(15) . . ?
C17 C18 H10 120.3 . . ?
C19 C18 H10 120.3 . . ?
C18 C19 C20 120.58(16) . . ?
C18 C19 H8 119.7 . . ?
C20 C19 H8 119.7 . . ?
C15 C20 C19 120.76(15) . . ?
C15 C20 H9 119.6 . . ?
C19 C20 H9 119.6 . . ?
C1 C21 C22 120.3(2) . . ?
C1 C21 H12 119.9 . . ?
C22 C21 H12 119.9 . . ?
C4 C22 C21 120.2(2) . . ?
C4 C22 H11 119.9 . . ?
C21 C22 H11 119.9 . . ?

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
C21 C1 C2 C3 -0.4(4) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C2 C3 C4 C22 -0.5(3) . . . . ?
C2 C3 C4 C5 -178.97(15) . . . . ?
C6 N1 C5 C13 2.7(2) . . . . ?
C6 N1 C5 C4 -178.42(12) . . . . ?
C22 C4 C5 N1 -153.50(17) . . . . ?
C3 C4 C5 N1 24.9(2) . . . . ?
C22 C4 C5 C13 25.4(2) . . . . ?
C3 C4 C5 C13 -156.16(15) . . . . ?
C14 N3 C6 N1 1.8(2) . . . . ?
C14 N3 C6 N2 -179.19(13) . . . . ?
C5 N1 C6 N3 -4.3(2) . . . . ?
C5 N1 C6 N2 176.64(13) . . . . ?
C7 N2 C6 N3 5.4(2) . . . . ?
C7 N2 C6 N1 -175.38(14) . . . . ?
C6 N2 C7 C11 -31.8(3) . . . . ?
C6 N2 C7 C8 150.76(16) . . . . ?
C11 C7 C8 C9 1.3(3) . . . . ?
N2 C7 C8 C9 178.93(16) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C8 C9 C10 C12 -0.2(3) . . . . ?
C8 C9 C10 Cl1 179.84(14) . . . . ?
C8 C7 C11 C12 -0.8(2) . . . . ?
N2 C7 C11 C12 -178.31(15) . . . . ?
C9 C10 C12 C11 0.6(3) . . . . ?
Cl1 C10 C12 C11 -179.40(13) . . . . ?
C7 C11 C12 C10 -0.1(3) . . . . ?
N1 C5 C13 C14 1.0(2) . . . . ?
C4 C5 C13 C14 -177.86(13) . . . . ?
C6 N3 C14 C13 2.3(2) . . . . ?
C6 N3 C14 C15 -175.99(12) . . . . ?
C5 C13 C14 N3 -3.6(2) . . . . ?
C5 C13 C14 C15 174.59(13) . . . . ?
N3 C14 C15 C20 -1.2(2) . . . . ?
C13 C14 C15 C20 -179.50(15) . . . . ?
N3 C14 C15 C16 176.07(14) . . . . ?
C13 C14 C15 C16 -2.2(2) . . . . ?
C20 C15 C16 C17 0.8(3) . . . . ?
C14 C15 C16 C17 -176.56(16) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C16 C15 C20 C19 -1.4(2) . . . . ?
C14 C15 C20 C19 175.97(15) . . . . ?
C18 C19 C20 C15 0.9(3) . . . . ?
C2 C1 C21 C22 -0.3(4) . . . . ?
C3 C4 C22 C21 -0.3(3) . . . . ?
C5 C4 C22 C21 178.2(2) . . . . ?
C1 C21 C22 C4 0.7(4) . . . . ?

_refine_diff_density_max         0.194
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_cu_20220309wxl59_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2282334'
loop_
_audit_author_name
_audit_author_address
'Ya-Jing Chen'
;Zhengzhou University
China
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-10-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H24 Br N3 O2 S'
_chemical_formula_weight         558.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           110
_space_group_name_H-M_alt        'I 41 c d'
_space_group_name_Hall           'I 4bw -2c'

_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'
'-y+1/2, x, z+3/4'
'y+1/2, -x, z+3/4'
'-x, -y, z'
'-x, y, z+1/2'
'x, -y, z+1/2'
'-y+1/2, -x, z+1/4'
'y+1/2, x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+1, x+1/2, z+5/4'
'y+1, -x+1/2, z+5/4'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'
'-y+1, -x+1/2, z+3/4'
'y+1, x+1/2, z+3/4'

_cell_length_a                   32.9888(3)
_cell_length_b                   32.9888(3)
_cell_length_c                   10.8474(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11804.8(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3744
_cell_measurement_theta_min      2.6789
_cell_measurement_theta_max      53.5965

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             4576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    2.781
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'd8 venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29990
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_av_R_equivalents  0.1238
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.679
_diffrn_reflns_theta_max         65.002
_diffrn_reflns_theta_full        65.002
_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 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             4885
_reflns_number_gt                3347
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.831
_reflns_Friedel_fraction_max     0.938
_reflns_Friedel_fraction_full    0.938

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0607P)²] 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 1082 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4885
_refine_ls_number_parameters     329
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1100
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.974
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
Br1 Br 0.59325(4) 0.62291(3) 0.45977(12) 0.1192(4) Uani 1 1 d . . . . .
S1 S 0.62922(5) 0.78231(6) 0.70601(18) 0.0743(4) Uani 1 1 d . . . . .
O1 O 0.60681(16) 0.80961(16) 0.7842(5) 0.0838(14) Uani 1 1 d . . . . .
O2 O 0.67225(14) 0.78652(18) 0.6929(6) 0.0941(16) Uani 1 1 d . . . . .
N1 N 0.60944(15) 0.78791(16) 0.5646(5) 0.0626(13) Uani 1 1 d . . . . .
N2 N 0.54979(15) 0.75097(16) 0.5012(5) 0.0631(13) Uani 1 1 d . . . . .
N3 N 0.54476(16) 0.81353(19) 0.6022(6) 0.0745(16) Uani 1 1 d D . . . .
H1B H 0.560(2) 0.832(2) 0.632(9) 0.112 Uiso 1 1 d D U . . .
C1 C 0.5833(3) 0.6113(3) 0.8408(13) 0.135(4) Uani 1 1 d . . . . .
H23 H 0.584987 0.594605 0.768460 0.202 Uiso 1 1 calc R U . . .
H1 H 0.555831 0.611568 0.870258 0.202 Uiso 1 1 calc R U . . .
H3 H 0.600757 0.600612 0.903562 0.202 Uiso 1 1 calc R U . . .
C2 C 0.5961(3) 0.6537(3) 0.8095(9) 0.093(2) Uani 1 1 d . . . . .
C3 C 0.6326(3) 0.6619(3) 0.7523(8) 0.093(2) Uani 1 1 d . . . . .
H21 H 0.650135 0.640610 0.733644 0.111 Uiso 1 1 calc R U . . .
C4 C 0.6437(2) 0.7012(3) 0.7222(8) 0.084(2) Uani 1 1 d . . . . .
H22 H 0.668357 0.706243 0.683684 0.100 Uiso 1 1 calc R U . . .
C5 C 0.6179(2) 0.7326(2) 0.7499(7) 0.0689(16) Uani 1 1 d . . . . .
C6 C 0.56610(19) 0.7811(2) 0.5541(6) 0.0647(16) Uani 1 1 d . . . . .
C7 C 0.57672(17) 0.71827(17) 0.4621(7) 0.0602(14) Uani 1 1 d . . . . .
H20 H 0.581609 0.700066 0.531917 0.072 Uiso 1 1 calc R U . . .
C8 C 0.55704(18) 0.69444(18) 0.3577(6) 0.0592(14) Uani 1 1 d . . . . .
C9 C 0.53487(19) 0.7139(2) 0.2688(7) 0.0703(18) Uani 1 1 d . . . . .
H13 H 0.531456 0.741840 0.274805 0.084 Uiso 1 1 calc R U . . .
C10 C 0.5173(2) 0.6937(2) 0.1702(8) 0.079(2) Uani 1 1 d . . . . .
H12 H 0.502769 0.707923 0.110695 0.095 Uiso 1 1 calc R U . . .
C11 C 0.5218(2) 0.6521(3) 0.1618(9) 0.091(2) Uani 1 1 d . . . . .
H2 H 0.509865 0.637956 0.097168 0.109 Uiso 1 1 calc R U . . .
C12 C 0.5705(3) 0.6864(3) 0.8372(8) 0.086(2) Uani 1 1 d . . . . .
H4 H 0.545824 0.681281 0.875968 0.103 Uiso 1 1 calc R U . . .
C13 C 0.5805(2) 0.7253(2) 0.8092(7) 0.0720(18) Uani 1 1 d . . . . .
H5 H 0.563194 0.746560 0.828724 0.086 Uiso 1 1 calc R U . . .
C14 C 0.5028(2) 0.8140(2) 0.6296(7) 0.0690(17) Uani 1 1 d . . . . .
C15 C 0.4745(2) 0.7973(2) 0.5513(8) 0.0777(19) Uani 1 1 d . . . . .
H10 H 0.482491 0.784911 0.478160 0.093 Uiso 1 1 calc R U . . .
C16 C 0.4339(2) 0.7993(3) 0.5842(9) 0.090(2) Uani 1 1 d . . . . .
H9 H 0.414698 0.788514 0.530742 0.108 Uiso 1 1 calc R U . . .
C17 C 0.4211(3) 0.8165(3) 0.6913(9) 0.093(2) Uani 1 1 d . . . . .
H8 H 0.393776 0.816468 0.712807 0.112 Uiso 1 1 calc R U . . .
C18 C 0.4495(3) 0.8339(3) 0.7664(8) 0.097(3) Uani 1 1 d . . . . .
H7 H 0.441085 0.847000 0.837893 0.116 Uiso 1 1 calc R U . . .
C19 C 0.4905(2) 0.8323(2) 0.7386(8) 0.086(2) Uani 1 1 d . . . . .
H6 H 0.509563 0.843391 0.792104 0.103 Uiso 1 1 calc R U . . .
C20 C 0.5441(3) 0.6317(2) 0.2497(8) 0.089(2) Uani 1 1 d . . . . .
H11 H 0.547484 0.603829 0.243597 0.106 Uiso 1 1 calc R U . . .
C21 C 0.5613(2) 0.6525(2) 0.3466(7) 0.0716(18) Uani 1 1 d . . . . .
C22 C 0.61703(18) 0.73490(19) 0.4165(6) 0.0628(16) Uani 1 1 d . . . . .
H19 H 0.631089 0.721420 0.354489 0.075 Uiso 1 1 calc R U . . .
C23 C 0.63224(17) 0.76874(17) 0.4651(6) 0.0582(13) Uani 1 1 d . . . . .
C24 C 0.66737(18) 0.79158(19) 0.4156(6) 0.0607(15) Uani 1 1 d . . . . .
C25 C 0.6670(2) 0.8336(2) 0.4159(7) 0.0720(18) Uani 1 1 d . . . . .
H18 H 0.646026 0.847527 0.454653 0.086 Uiso 1 1 calc R U . . .
C26 C 0.6982(3) 0.8550(2) 0.3575(8) 0.086(2) Uani 1 1 d . . . . .
H17 H 0.698105 0.883175 0.357161 0.104 Uiso 1 1 calc R U . . .
C27 C 0.7290(3) 0.8341(3) 0.3007(7) 0.087(2) Uani 1 1 d . . . . .
H14 H 0.749680 0.848217 0.261177 0.104 Uiso 1 1 calc R U . . .
C28 C 0.7296(2) 0.7924(3) 0.3018(8) 0.085(2) Uani 1 1 d . . . . .
H16 H 0.750877 0.778583 0.264706 0.102 Uiso 1 1 calc R U . . .
C29 C 0.6988(2) 0.7712(2) 0.3576(7) 0.0679(16) Uani 1 1 d . . . . .
H15 H 0.699084 0.743009 0.356537 0.082 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
Br1 C21 1.889(7) . ?
S1 O2 1.433(5) . ?
S1 O1 1.441(5) . ?
S1 N1 1.677(6) . ?
S1 C5 1.748(7) . ?
N1 C6 1.452(8) . ?
N1 C23 1.460(8) . ?
N2 C6 1.268(8) . ?
N2 C7 1.460(8) . ?
N3 C6 1.382(8) . ?
N3 C14 1.417(9) . ?
N3 H1B 0.860(15) . ?
C1 C2 1.499(12) . ?
C1 H23 0.9600 . ?
C1 H1 0.9600 . ?
C1 H3 0.9600 . ?
C2 C3 1.383(13) . ?
C2 C12 1.404(12) . ?
C3 C4 1.386(11) . ?
C3 H21 0.9300 . ?
C4 C5 1.375(10) . ?
C4 H22 0.9300 . ?
C5 C13 1.411(9) . ?
C7 C22 1.521(8) . ?
C7 C8 1.524(9) . ?
C7 H20 0.9800 . ?
C8 C9 1.371(10) . ?
C8 C21 1.395(9) . ?
C9 C10 1.387(10) . ?
C9 H13 0.9300 . ?
C10 C11 1.384(11) . ?
C10 H12 0.9300 . ?
C11 C20 1.379(12) . ?
C11 H2 0.9300 . ?
C12 C13 1.360(10) . ?
C12 H4 0.9300 . ?
C13 H5 0.9300 . ?
C14 C15 1.375(10) . ?
C14 C19 1.387(10) . ?
C15 C16 1.389(10) . ?
C15 H10 0.9300 . ?
C16 C17 1.361(12) . ?
C16 H9 0.9300 . ?
C17 C18 1.367(13) . ?
C17 H8 0.9300 . ?
C18 C19 1.390(12) . ?
C18 H7 0.9300 . ?
C19 H6 0.9300 . ?
C20 C21 1.378(11) . ?
C20 H11 0.9300 . ?
C22 C23 1.333(8) . ?
C22 H19 0.9300 . ?
C23 C24 1.483(8) . ?
C24 C25 1.386(9) . ?
C24 C29 1.387(9) . ?
C25 C26 1.401(11) . ?
C25 H18 0.9300 . ?
C26 C27 1.375(12) . ?
C26 H17 0.9300 . ?
C27 C28 1.373(11) . ?
C27 H14 0.9300 . ?
C28 C29 1.374(9) . ?
C28 H16 0.9300 . ?
C29 H15 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
O2 S1 O1 120.4(3) . . ?
O2 S1 N1 106.5(3) . . ?
O1 S1 N1 105.7(3) . . ?
O2 S1 C5 109.3(3) . . ?
O1 S1 C5 108.4(3) . . ?
N1 S1 C5 105.6(3) . . ?
C6 N1 C23 112.5(5) . . ?
C6 N1 S1 116.0(4) . . ?
C23 N1 S1 115.4(4) . . ?
C6 N2 C7 116.9(5) . . ?
C6 N3 C14 125.8(6) . . ?
C6 N3 H1B 114(6) . . ?
C14 N3 H1B 119(6) . . ?
C2 C1 H23 109.5 . . ?
C2 C1 H1 109.5 . . ?
H23 C1 H1 109.5 . . ?
C2 C1 H3 109.5 . . ?
H23 C1 H3 109.5 . . ?
H1 C1 H3 109.5 . . ?
C3 C2 C12 118.1(8) . . ?
C3 C2 C1 122.0(9) . . ?
C12 C2 C1 119.8(9) . . ?
C2 C3 C4 121.2(8) . . ?
C2 C3 H21 119.4 . . ?
C4 C3 H21 119.4 . . ?
C5 C4 C3 119.4(7) . . ?
C5 C4 H22 120.3 . . ?
C3 C4 H22 120.3 . . ?
C4 C5 C13 120.7(7) . . ?
C4 C5 S1 121.0(6) . . ?
C13 C5 S1 118.2(5) . . ?
N2 C6 N3 124.1(6) . . ?
N2 C6 N1 125.0(6) . . ?
N3 C6 N1 110.7(6) . . ?
N2 C7 C22 111.1(5) . . ?
N2 C7 C8 109.7(5) . . ?
C22 C7 C8 108.5(6) . . ?
N2 C7 H20 109.2 . . ?
C22 C7 H20 109.2 . . ?
C8 C7 H20 109.2 . . ?
C9 C8 C21 117.3(6) . . ?
C9 C8 C7 120.6(6) . . ?
C21 C8 C7 122.1(6) . . ?
C8 C9 C10 122.7(7) . . ?
C8 C9 H13 118.6 . . ?
C10 C9 H13 118.6 . . ?
C11 C10 C9 118.8(7) . . ?
C11 C10 H12 120.6 . . ?
C9 C10 H12 120.6 . . ?
C20 C11 C10 119.7(7) . . ?
C20 C11 H2 120.2 . . ?
C10 C11 H2 120.2 . . ?
C13 C12 C2 122.0(8) . . ?
C13 C12 H4 119.0 . . ?
C2 C12 H4 119.0 . . ?
C12 C13 C5 118.5(7) . . ?
C12 C13 H5 120.7 . . ?
C5 C13 H5 120.7 . . ?
C15 C14 C19 120.3(7) . . ?
C15 C14 N3 121.8(7) . . ?
C19 C14 N3 117.9(7) . . ?
C14 C15 C16 118.4(8) . . ?
C14 C15 H10 120.8 . . ?
C16 C15 H10 120.8 . . ?
C17 C16 C15 122.7(9) . . ?
C17 C16 H9 118.7 . . ?
C15 C16 H9 118.7 . . ?
C16 C17 C18 118.0(8) . . ?
C16 C17 H8 121.0 . . ?
C18 C17 H8 121.0 . . ?
C17 C18 C19 121.5(8) . . ?
C17 C18 H7 119.2 . . ?
C19 C18 H7 119.2 . . ?
C14 C19 C18 119.0(8) . . ?
C14 C19 H6 120.5 . . ?
C18 C19 H6 120.5 . . ?
C21 C20 C11 120.3(7) . . ?
C21 C20 H11 119.8 . . ?
C11 C20 H11 119.8 . . ?
C20 C21 C8 121.1(7) . . ?
C20 C21 Br1 117.9(6) . . ?
C8 C21 Br1 120.9(5) . . ?
C23 C22 C7 120.2(6) . . ?
C23 C22 H19 119.9 . . ?
C7 C22 H19 119.9 . . ?
C22 C23 N1 117.5(5) . . ?
C22 C23 C24 125.2(6) . . ?
N1 C23 C24 116.8(5) . . ?
C25 C24 C29 119.5(6) . . ?
C25 C24 C23 120.0(6) . . ?
C29 C24 C23 120.2(6) . . ?
C24 C25 C26 119.7(7) . . ?
C24 C25 H18 120.1 . . ?
C26 C25 H18 120.1 . . ?
C27 C26 C25 119.6(7) . . ?
C27 C26 H17 120.2 . . ?
C25 C26 H17 120.2 . . ?
C28 C27 C26 120.5(7) . . ?
C28 C27 H14 119.8 . . ?
C26 C27 H14 119.8 . . ?
C27 C28 C29 120.3(8) . . ?
C27 C28 H16 119.8 . . ?
C29 C28 H16 119.8 . . ?
C28 C29 C24 120.3(7) . . ?
C28 C29 H15 119.8 . . ?
C24 C29 H15 119.8 . . ?

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 C6 174.6(5) . . . . ?
O1 S1 N1 C6 -56.2(5) . . . . ?
C5 S1 N1 C6 58.5(5) . . . . ?
O2 S1 N1 C23 40.1(5) . . . . ?
O1 S1 N1 C23 169.2(4) . . . . ?
C5 S1 N1 C23 -76.1(5) . . . . ?
C12 C2 C3 C4 -0.4(13) . . . . ?
C1 C2 C3 C4 178.9(10) . . . . ?
C2 C3 C4 C5 0.1(13) . . . . ?
C3 C4 C5 C13 0.5(12) . . . . ?
C3 C4 C5 S1 -176.4(6) . . . . ?
O2 S1 C5 C4 -25.2(7) . . . . ?
O1 S1 C5 C4 -158.1(6) . . . . ?
N1 S1 C5 C4 89.0(6) . . . . ?
O2 S1 C5 C13 157.9(6) . . . . ?
O1 S1 C5 C13 24.9(7) . . . . ?
N1 S1 C5 C13 -87.9(6) . . . . ?
C7 N2 C6 N3 -176.6(6) . . . . ?
C7 N2 C6 N1 8.2(10) . . . . ?
C14 N3 C6 N2 17.5(12) . . . . ?
C14 N3 C6 N1 -166.7(7) . . . . ?
C23 N1 C6 N2 26.7(9) . . . . ?
S1 N1 C6 N2 -109.1(7) . . . . ?
C23 N1 C6 N3 -149.0(6) . . . . ?
S1 N1 C6 N3 75.1(7) . . . . ?
C6 N2 C7 C22 -36.4(8) . . . . ?
C6 N2 C7 C8 -156.4(6) . . . . ?
N2 C7 C8 C9 38.0(8) . . . . ?
C22 C7 C8 C9 -83.5(7) . . . . ?
N2 C7 C8 C21 -143.3(6) . . . . ?
C22 C7 C8 C21 95.1(7) . . . . ?
C21 C8 C9 C10 -0.5(10) . . . . ?
C7 C8 C9 C10 178.2(6) . . . . ?
C8 C9 C10 C11 0.9(11) . . . . ?
C9 C10 C11 C20 -1.1(12) . . . . ?
C3 C2 C12 C13 0.2(13) . . . . ?
C1 C2 C12 C13 -179.1(9) . . . . ?
C2 C12 C13 C5 0.3(13) . . . . ?
C4 C5 C13 C12 -0.7(11) . . . . ?
S1 C5 C13 C12 176.3(6) . . . . ?
C6 N3 C14 C15 -42.6(11) . . . . ?
C6 N3 C14 C19 138.0(8) . . . . ?
C19 C14 C15 C16 0.1(11) . . . . ?
N3 C14 C15 C16 -179.3(7) . . . . ?
C14 C15 C16 C17 -1.2(13) . . . . ?
C15 C16 C17 C18 2.8(14) . . . . ?
C16 C17 C18 C19 -3.4(13) . . . . ?
C15 C14 C19 C18 -0.6(12) . . . . ?
N3 C14 C19 C18 178.7(7) . . . . ?
C17 C18 C19 C14 2.3(13) . . . . ?
C10 C11 C20 C21 0.9(13) . . . . ?
C11 C20 C21 C8 -0.5(13) . . . . ?
C11 C20 C21 Br1 -177.5(7) . . . . ?
C9 C8 C21 C20 0.3(11) . . . . ?
C7 C8 C21 C20 -178.4(7) . . . . ?
C9 C8 C21 Br1 177.2(5) . . . . ?
C7 C8 C21 Br1 -1.5(9) . . . . ?
N2 C7 C22 C23 31.8(9) . . . . ?
C8 C7 C22 C23 152.5(6) . . . . ?
C7 C22 C23 N1 1.8(9) . . . . ?
C7 C22 C23 C24 -169.4(6) . . . . ?
C6 N1 C23 C22 -30.3(8) . . . . ?
S1 N1 C23 C22 105.8(6) . . . . ?
C6 N1 C23 C24 141.7(6) . . . . ?
S1 N1 C23 C24 -82.2(6) . . . . ?
C22 C23 C24 C25 140.6(7) . . . . ?
N1 C23 C24 C25 -30.7(9) . . . . ?
C22 C23 C24 C29 -32.9(10) . . . . ?
N1 C23 C24 C29 155.8(6) . . . . ?
C29 C24 C25 C26 0.1(10) . . . . ?
C23 C24 C25 C26 -173.3(7) . . . . ?
C24 C25 C26 C27 -0.1(12) . . . . ?
C25 C26 C27 C28 -0.6(13) . . . . ?
C26 C27 C28 C29 1.4(13) . . . . ?
C27 C28 C29 C24 -1.4(12) . . . . ?
C25 C24 C29 C28 0.6(11) . . . . ?
C23 C24 C29 C28 174.1(7) . . . . ?

_refine_diff_density_max         0.156
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.045



