# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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 
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data_mo220719a
_database_code_depnum_ccdc_archive 'CCDC 2252986'
_audit_update_record             
;
2023-03-30 deposited with the CCDC.	2024-01-01 downloaded from the CCDC.
;
_audit_creation_date             2022-07-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H22 N2 O2'
_chemical_formula_sum            'C28 H22 N2 O2'
_chemical_formula_weight         418.47
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.729(11)
_cell_length_b                   8.819(8)
_cell_length_c                   20.73(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.055(13)
_cell_angle_gamma                90
_cell_volume                     2132(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2324
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.015
_cell_measurement_theta_min      2.772
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0756 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.7399.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1302
_diffrn_reflns_av_unetI/netI     0.1147
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28008
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.607
_diffrn_reflns_theta_min         1.746
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2192
_reflns_number_total             5426
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0137(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1915
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      0.989
_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)+(0.0630P)²+0.0994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1672
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C15(H15),
 C16(H16), C17(H17), C18(H18), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O1 O 0.40116(14) 0.8499(2) 0.20323(8) 0.0505(5) Uani 1 1 d . . . . .
O2 O 0.40903(16) 0.8344(2) 0.47649(9) 0.0587(5) Uani 1 1 d . . . . .
N1 N 0.43477(18) 0.7454(2) 0.37607(10) 0.0467(6) Uani 1 1 d . . . . .
N2 N 0.54132(18) 0.9480(3) 0.42085(10) 0.0530(6) Uani 1 1 d . . . . .
H2 H 0.549096 1.019027 0.449411 0.064 Uiso 1 1 calc R U . . .
C1 C 0.4751(2) 0.7700(3) 0.31216(12) 0.0462(7) Uani 1 1 d . . . . .
H1 H 0.487766 0.670816 0.292833 0.055 Uiso 1 1 calc R U . . .
C2 C 0.3852(2) 0.8525(3) 0.26859(12) 0.0459(6) Uani 1 1 d . . . . .
C3 C 0.2932(2) 0.9349(3) 0.27893(12) 0.0456(7) Uani 1 1 d . . . . .
H3 H 0.266147 0.953153 0.318810 0.055 Uiso 1 1 calc R U . . .
C4 C 0.2438(2) 0.9901(3) 0.21698(12) 0.0429(6) Uani 1 1 d . . . . .
C5 C 0.1485(2) 1.0842(3) 0.19530(12) 0.0456(7) Uani 1 1 d . . . . .
C6 C 0.0719(2) 1.1432(3) 0.23673(14) 0.0539(7) Uani 1 1 d . . . . .
H6 H 0.080718 1.117360 0.280474 0.065 Uiso 1 1 calc R U . . .
C7 C -0.0153(2) 1.2379(3) 0.21362(16) 0.0622(8) Uani 1 1 d . . . . .
H7 H -0.065822 1.274929 0.241536 0.075 Uiso 1 1 calc R U . . .
C8 C -0.0288(3) 1.2792(3) 0.14806(16) 0.0666(9) Uani 1 1 d . . . . .
H8 H -0.087095 1.345529 0.132795 0.080 Uiso 1 1 calc R U . . .
C9 C 0.0437(2) 1.2223(3) 0.10622(15) 0.0631(8) Uani 1 1 d . . . . .
H9 H 0.033379 1.249625 0.062667 0.076 Uiso 1 1 calc R U . . .
C10 C 0.1335(2) 1.1231(3) 0.12825(13) 0.0518(7) Uani 1 1 d . . . . .
C11 C 0.2090(2) 1.0612(4) 0.08538(13) 0.0613(8) Uani 1 1 d . . . . .
H11 H 0.196921 1.085501 0.041534 0.074 Uiso 1 1 calc R U . . .
C12 C 0.2980(2) 0.9682(4) 0.10600(13) 0.0587(8) Uani 1 1 d . . . . .
H12 H 0.346123 0.927934 0.077458 0.070 Uiso 1 1 calc R U . . .
C13 C 0.3132(2) 0.9361(3) 0.17271(12) 0.0464(7) Uani 1 1 d . . . . .
C14 C 0.5874(2) 0.8568(3) 0.31792(12) 0.0452(7) Uani 1 1 d . . . . .
C15 C 0.6602(2) 0.8561(3) 0.26922(13) 0.0536(7) Uani 1 1 d . . . . .
H15 H 0.644190 0.793909 0.233183 0.064 Uiso 1 1 calc R U . . .
C16 C 0.7566(3) 0.9477(4) 0.27412(15) 0.0607(8) Uani 1 1 d . . . . .
H16 H 0.804651 0.947261 0.241195 0.073 Uiso 1 1 calc R U . . .
C17 C 0.7816(2) 1.0394(4) 0.32740(15) 0.0621(8) Uani 1 1 d . . . . .
H17 H 0.846248 1.101081 0.330313 0.075 Uiso 1 1 calc R U . . .
C18 C 0.7106(2) 1.0399(3) 0.37669(14) 0.0565(8) Uani 1 1 d . . . . .
H18 H 0.727975 1.100836 0.413019 0.068 Uiso 1 1 calc R U . . .
C19 C 0.6141(2) 0.9496(3) 0.37168(12) 0.0464(7) Uani 1 1 d . . . . .
C20 C 0.4592(2) 0.8420(3) 0.42659(13) 0.0471(7) Uani 1 1 d . . . . .
C21 C 0.3382(2) 0.6387(3) 0.37951(13) 0.0512(7) Uani 1 1 d . . . . .
H21A H 0.298856 0.625577 0.336314 0.061 Uiso 1 1 calc R U . . .
H21B H 0.284124 0.682802 0.406501 0.061 Uiso 1 1 calc R U . . .
C22 C 0.3748(2) 0.4847(3) 0.40656(14) 0.0567(8) Uani 1 1 d . . . . .
H22A H 0.416685 0.498841 0.449040 0.068 Uiso 1 1 calc R U . . .
H22B H 0.427182 0.439952 0.378709 0.068 Uiso 1 1 calc R U . . .
C23 C 0.2779(2) 0.3740(3) 0.41286(12) 0.0481(7) Uani 1 1 d . . . . .
C24 C 0.1630(2) 0.4103(3) 0.39901(13) 0.0573(8) Uani 1 1 d . . . . .
H24 H 0.143053 0.506933 0.383766 0.069 Uiso 1 1 calc R U . . .
C25 C 0.0771(3) 0.3067(4) 0.40725(14) 0.0628(8) Uani 1 1 d . . . . .
H25 H 0.000613 0.333771 0.397352 0.075 Uiso 1 1 calc R U . . .
C26 C 0.1051(3) 0.1641(4) 0.43006(14) 0.0640(8) Uani 1 1 d . . . . .
H26 H 0.047755 0.094520 0.436453 0.077 Uiso 1 1 calc R U . . .
C27 C 0.2181(3) 0.1249(3) 0.44334(15) 0.0697(9) Uani 1 1 d . . . . .
H27 H 0.237389 0.027858 0.458284 0.084 Uiso 1 1 calc R U . . .
C28 C 0.3035(3) 0.2280(3) 0.43474(14) 0.0617(8) Uani 1 1 d . . . . .
H28 H 0.379807 0.199198 0.443787 0.074 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
O1 C2 1.388(3) . ?
O1 C13 1.380(3) . ?
O2 C20 1.245(3) . ?
N1 C1 1.469(3) . ?
N1 C20 1.357(3) . ?
N1 C21 1.480(3) . ?
N2 H2 0.8600 . ?
N2 C19 1.397(3) . ?
N2 C20 1.356(3) . ?
C1 H1 0.9800 . ?
C1 C2 1.502(3) . ?
C1 C14 1.517(4) . ?
C2 C3 1.337(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.437(3) . ?
C4 C5 1.427(4) . ?
C4 C13 1.375(4) . ?
C5 C6 1.406(4) . ?
C5 C10 1.424(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.368(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.400(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.372(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.407(4) . ?
C10 C11 1.428(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.360(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.404(4) . ?
C14 C15 1.390(3) . ?
C14 C19 1.392(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.384(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.514(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.515(4) . ?
C23 C24 1.385(4) . ?
C23 C28 1.388(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.372(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.369(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(4) . ?
C28 H28 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
C13 O1 C2 105.48(19) . . ?
C1 N1 C21 117.3(2) . . ?
C20 N1 C1 122.8(2) . . ?
C20 N1 C21 117.5(2) . . ?
C19 N2 H2 117.8 . . ?
C20 N2 H2 117.8 . . ?
C20 N2 C19 124.4(2) . . ?
N1 C1 H1 108.3 . . ?
N1 C1 C2 110.0(2) . . ?
N1 C1 C14 111.3(2) . . ?
C2 C1 H1 108.3 . . ?
C2 C1 C14 110.6(2) . . ?
C14 C1 H1 108.3 . . ?
O1 C2 C1 114.9(2) . . ?
C3 C2 O1 111.1(2) . . ?
C3 C2 C1 134.0(2) . . ?
C2 C3 H3 126.4 . . ?
C2 C3 C4 107.3(2) . . ?
C4 C3 H3 126.4 . . ?
C5 C4 C3 135.0(2) . . ?
C13 C4 C3 105.5(2) . . ?
C13 C4 C5 119.4(2) . . ?
C6 C5 C4 123.5(2) . . ?
C6 C5 C10 119.1(2) . . ?
C10 C5 C4 117.4(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.5 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 C11 119.6(3) . . ?
C9 C10 C5 118.5(3) . . ?
C9 C10 C11 121.9(3) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 C10 122.7(3) . . ?
C12 C11 H11 118.6 . . ?
C11 C12 H12 121.8 . . ?
C11 C12 C13 116.4(3) . . ?
C13 C12 H12 121.8 . . ?
O1 C13 C12 125.0(2) . . ?
C4 C13 O1 110.6(2) . . ?
C4 C13 C12 124.4(2) . . ?
C15 C14 C1 122.4(2) . . ?
C15 C14 C19 118.7(3) . . ?
C19 C14 C1 118.7(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 N2 118.3(2) . . ?
C18 C19 N2 120.7(2) . . ?
C18 C19 C14 120.9(3) . . ?
O2 C20 N1 121.8(3) . . ?
O2 C20 N2 120.8(2) . . ?
N2 C20 N1 117.3(2) . . ?
N1 C21 H21A 108.9 . . ?
N1 C21 H21B 108.9 . . ?
N1 C21 C22 113.5(2) . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C21 C22 H22A 108.5 . . ?
C21 C22 H22B 108.5 . . ?
C21 C22 C23 115.1(2) . . ?
H22A C22 H22B 107.5 . . ?
C23 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
C24 C23 C22 123.8(2) . . ?
C24 C23 C28 117.1(3) . . ?
C28 C23 C22 119.2(3) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.8(3) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 H28 119.4 . . ?
C27 C28 C23 121.3(3) . . ?
C27 C28 H28 119.4 . . ?

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
O1 C2 C3 C4 0.4(3) . . . . ?
N1 C1 C2 O1 -165.1(2) . . . . ?
N1 C1 C2 C3 18.0(4) . . . . ?
N1 C1 C14 C15 160.4(2) . . . . ?
N1 C1 C14 C19 -24.7(3) . . . . ?
N1 C21 C22 C23 178.1(2) . . . . ?
C1 N1 C20 O2 167.5(2) . . . . ?
C1 N1 C20 N2 -12.8(4) . . . . ?
C1 N1 C21 C22 102.6(3) . . . . ?
C1 C2 C3 C4 177.4(3) . . . . ?
C1 C14 C15 C16 174.2(2) . . . . ?
C1 C14 C19 N2 5.8(3) . . . . ?
C1 C14 C19 C18 -174.9(2) . . . . ?
C2 O1 C13 C4 -0.5(3) . . . . ?
C2 O1 C13 C12 177.9(3) . . . . ?
C2 C1 C14 C15 -77.1(3) . . . . ?
C2 C1 C14 C19 97.9(3) . . . . ?
C2 C3 C4 C5 -178.6(3) . . . . ?
C2 C3 C4 C13 -0.7(3) . . . . ?
C3 C4 C5 C6 -3.2(5) . . . . ?
C3 C4 C5 C10 174.9(3) . . . . ?
C3 C4 C13 O1 0.7(3) . . . . ?
C3 C4 C13 C12 -177.7(3) . . . . ?
C4 C5 C6 C7 177.3(2) . . . . ?
C4 C5 C10 C9 -176.7(2) . . . . ?
C4 C5 C10 C11 3.3(4) . . . . ?
C5 C4 C13 O1 179.0(2) . . . . ?
C5 C4 C13 C12 0.6(4) . . . . ?
C5 C6 C7 C8 -0.8(4) . . . . ?
C5 C10 C11 C12 -1.7(4) . . . . ?
C6 C5 C10 C9 1.4(4) . . . . ?
C6 C5 C10 C11 -178.6(2) . . . . ?
C6 C7 C8 C9 1.5(4) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C8 C9 C10 C5 -0.7(4) . . . . ?
C8 C9 C10 C11 179.3(3) . . . . ?
C9 C10 C11 C12 178.3(3) . . . . ?
C10 C5 C6 C7 -0.7(4) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
C11 C12 C13 O1 -177.0(2) . . . . ?
C11 C12 C13 C4 1.1(4) . . . . ?
C13 O1 C2 C1 -177.6(2) . . . . ?
C13 O1 C2 C3 0.0(3) . . . . ?
C13 C4 C5 C6 179.2(2) . . . . ?
C13 C4 C5 C10 -2.8(4) . . . . ?
C14 C1 C2 O1 71.6(3) . . . . ?
C14 C1 C2 C3 -105.3(3) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
C15 C14 C19 N2 -179.1(2) . . . . ?
C15 C14 C19 C18 0.3(4) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C16 C17 C18 C19 -0.8(4) . . . . ?
C17 C18 C19 N2 179.9(2) . . . . ?
C17 C18 C19 C14 0.5(4) . . . . ?
C19 N2 C20 O2 169.3(2) . . . . ?
C19 N2 C20 N1 -10.5(4) . . . . ?
C19 C14 C15 C16 -0.8(4) . . . . ?
C20 N1 C1 C2 -93.8(3) . . . . ?
C20 N1 C1 C14 29.1(3) . . . . ?
C20 N1 C21 C22 -94.6(3) . . . . ?
C20 N2 C19 C14 13.6(4) . . . . ?
C20 N2 C19 C18 -165.8(2) . . . . ?
C21 N1 C1 C2 68.1(3) . . . . ?
C21 N1 C1 C14 -169.1(2) . . . . ?
C21 N1 C20 O2 5.6(4) . . . . ?
C21 N1 C20 N2 -174.6(2) . . . . ?
C21 C22 C23 C24 -3.7(4) . . . . ?
C21 C22 C23 C28 177.4(3) . . . . ?
C22 C23 C24 C25 -178.1(3) . . . . ?
C22 C23 C28 C27 177.8(3) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C24 C23 C28 C27 -1.1(4) . . . . ?
C24 C25 C26 C27 -1.2(4) . . . . ?
C25 C26 C27 C28 0.8(5) . . . . ?
C26 C27 C28 C23 0.4(5) . . . . ?
C28 C23 C24 C25 0.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo230523a
_database_code_depnum_ccdc_archive 'CCDC 2265608'
_audit_update_record             
;
2023-05-26 deposited with the CCDC.	2024-01-01 downloaded from the CCDC.
;
_audit_creation_date             2023-05-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H19 Br N2 O S, C2 H6 O S'
_chemical_formula_sum            'C28 H25 Br N2 O2 S2'
_chemical_formula_weight         565.53
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.5495(14)
_cell_length_b                   10.6842(9)
_cell_length_c                   15.9646(14)
_cell_angle_alpha                90
_cell_angle_beta                 103.979(2)
_cell_angle_gamma                90
_cell_volume                     2573.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5972
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.953
_cell_measurement_theta_min      2.316
_shelx_estimated_absorpt_T_max   0.814
_shelx_estimated_absorpt_T_min   0.775
_exptl_absorpt_coefficient_mu    1.788
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0617 before and 0.0520 after correction.
The Ratio of minimum to maximum transmission is 0.8950.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39018
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.519
_diffrn_reflns_theta_min         2.099
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4147
_reflns_number_total             7341
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         7341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0490P)²+1.0830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1254
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C11(H11), C20(H20), C8(H8), C14(H14), C17(H17), C19(H19), C10(H10),
 C15(H15), C9(H9), C26(H26), C22(H22), C25(H25), C24(H24), C23(H23)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 -0.22048(2) 0.51698(4) 0.43335(2) 0.07065(14) Uani 1 1 d . . . . .
S1 S 0.56801(5) 0.31623(9) 0.36455(5) 0.0661(2) Uani 1 1 d . . . . .
S2 S 0.13608(6) 0.01103(9) 0.62470(6) 0.0720(3) Uani 1 1 d . . . . .
O1 O 0.24764(11) 0.25355(15) 0.34370(11) 0.0409(4) Uani 1 1 d . . . . .
N2 N 0.39312(13) 0.30454(19) 0.35252(12) 0.0395(5) Uani 1 1 d . . . . .
N1 N 0.43814(13) 0.3672(2) 0.23122(13) 0.0431(5) Uani 1 1 d . . . . .
H1 H 0.4778 0.4029 0.2102 0.052 Uiso 1 1 calc R U . . .
O2 O 0.05655(14) 0.0861(2) 0.62260(14) 0.0743(6) Uani 1 1 d . . . . .
C12 C 0.28360(15) 0.3297(2) 0.21515(15) 0.0359(5) Uani 1 1 d . . . . .
C4 C 0.13314(15) 0.4082(2) 0.34311(14) 0.0349(5) Uani 1 1 d . . . . .
C7 C 0.35361(16) 0.3506(2) 0.17739(15) 0.0377(5) Uani 1 1 d . . . . .
C5 C 0.16967(15) 0.2918(2) 0.36218(15) 0.0366(5) Uani 1 1 d . . . . .
C13 C 0.04961(15) 0.4327(2) 0.36199(15) 0.0375(5) Uani 1 1 d . . . . .
C3 C 0.18464(17) 0.5077(2) 0.31003(18) 0.0431(6) Uani 1 1 d . . . . .
H3A H 0.1742 0.5885 0.3334 0.052 Uiso 1 1 calc R U . . .
H3B H 0.1657 0.5121 0.2476 0.052 Uiso 1 1 calc R U . . .
C1 C 0.30011(15) 0.3428(2) 0.31172(15) 0.0368(5) Uani 1 1 d . . . . .
C11 C 0.19981(16) 0.3039(2) 0.16269(16) 0.0435(6) Uani 1 1 d . . . . .
H11 H 0.1526 0.2881 0.1875 0.052 Uiso 1 1 calc R U . . .
C6 C 0.46096(16) 0.3300(2) 0.31453(16) 0.0426(6) Uani 1 1 d . . . . .
C18 C 0.00993(16) 0.3409(2) 0.40443(16) 0.0418(6) Uani 1 1 d . . . . .
C16 C -0.11146(17) 0.4808(3) 0.40452(17) 0.0500(7) Uani 1 1 d . . . . .
C20 C 0.12939(18) 0.1994(2) 0.40306(17) 0.0470(6) Uani 1 1 d . . . . .
H20 H 0.1555 0.1210 0.4145 0.056 Uiso 1 1 calc R U . . .
C8 C 0.34057(18) 0.3498(2) 0.08824(16) 0.0469(6) Uani 1 1 d . . . . .
H8 H 0.3876 0.3656 0.0631 0.056 Uiso 1 1 calc R U . . .
C2 C 0.28251(16) 0.4755(2) 0.33737(17) 0.0409(6) Uani 1 1 d . . . . .
H2A H 0.3030 0.4844 0.3995 0.049 Uiso 1 1 calc R U . . .
H2B H 0.3157 0.5337 0.3107 0.049 Uiso 1 1 calc R U . . .
C21 C 0.41258(16) 0.2658(3) 0.44211(16) 0.0429(6) Uani 1 1 d . . . . .
C14 C 0.00425(18) 0.5477(3) 0.34033(18) 0.0480(6) Uani 1 1 d . . . . .
H14 H 0.0289 0.6085 0.3116 0.058 Uiso 1 1 calc R U . . .
C17 C -0.07135(17) 0.3689(3) 0.42592(17) 0.0497(7) Uani 1 1 d . . . . .
H17 H -0.0973 0.3099 0.4549 0.060 Uiso 1 1 calc R U . . .
C19 C 0.05278(17) 0.2249(3) 0.42564(18) 0.0511(7) Uani 1 1 d . . . . .
H19 H 0.0282 0.1654 0.4554 0.061 Uiso 1 1 calc R U . . .
C10 C 0.18673(19) 0.3018(3) 0.07380(17) 0.0518(7) Uani 1 1 d . . . . .
H10 H 0.1309 0.2847 0.0388 0.062 Uiso 1 1 calc R U . . .
C15 C -0.07418(18) 0.5717(3) 0.36040(18) 0.0541(7) Uani 1 1 d . . . . .
H15 H -0.1029 0.6476 0.3451 0.065 Uiso 1 1 calc R U . . .
C9 C 0.25730(19) 0.3254(3) 0.03736(17) 0.0536(7) Uani 1 1 d . . . . .
H9 H 0.2484 0.3248 -0.0224 0.064 Uiso 1 1 calc R U . . .
C26 C 0.43341(18) 0.3532(3) 0.50761(18) 0.0530(7) Uani 1 1 d . . . . .
H26 H 0.4355 0.4378 0.4946 0.064 Uiso 1 1 calc R U . . .
C22 C 0.40844(19) 0.1412(3) 0.46174(18) 0.0551(7) Uani 1 1 d . . . . .
H22 H 0.3936 0.0825 0.4176 0.066 Uiso 1 1 calc R U . . .
C25 C 0.4511(2) 0.3143(4) 0.59238(19) 0.0656(9) Uani 1 1 d . . . . .
H25 H 0.4656 0.3729 0.6366 0.079 Uiso 1 1 calc R U . . .
C24 C 0.4475(2) 0.1900(4) 0.6119(2) 0.0706(10) Uani 1 1 d . . . . .
H24 H 0.4595 0.1646 0.6692 0.085 Uiso 1 1 calc R U . . .
C23 C 0.4262(2) 0.1028(3) 0.5469(2) 0.0667(8) Uani 1 1 d . . . . .
H23 H 0.4238 0.0183 0.5602 0.080 Uiso 1 1 calc R U . . .
C28 C 0.1488(4) -0.0917(4) 0.7141(3) 0.1165(17) Uani 1 1 d . . . . .
H28A H 0.1467 -0.0445 0.7648 0.175 Uiso 1 1 calc R U . . .
H28B H 0.2048 -0.1339 0.7232 0.175 Uiso 1 1 calc R U . . .
H28C H 0.1018 -0.1523 0.7028 0.175 Uiso 1 1 calc R U . . .
C27 C 0.2274(3) 0.1086(5) 0.6685(4) 0.138(2) Uani 1 1 d . . . . .
H27A H 0.2332 0.1706 0.6267 0.207 Uiso 1 1 calc R U . . .
H27B H 0.2804 0.0591 0.6834 0.207 Uiso 1 1 calc R U . . .
H27C H 0.2183 0.1492 0.7193 0.207 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 C16 1.900(3) . ?
S1 C6 1.670(3) . ?
S2 O2 1.468(2) . ?
S2 C28 1.774(4) . ?
S2 C27 1.764(5) . ?
O1 C5 1.377(3) . ?
O1 C1 1.427(3) . ?
N2 C1 1.493(3) . ?
N2 C6 1.365(3) . ?
N2 C21 1.449(3) . ?
N1 H1 0.8600 . ?
N1 C7 1.397(3) . ?
N1 C6 1.351(3) . ?
C12 C7 1.384(3) . ?
C12 C1 1.507(3) . ?
C12 C11 1.395(3) . ?
C4 C5 1.370(3) . ?
C4 C13 1.427(3) . ?
C4 C3 1.501(3) . ?
C7 C8 1.388(3) . ?
C5 C20 1.411(3) . ?
C13 C18 1.415(3) . ?
C13 C14 1.417(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.518(4) . ?
C1 C2 1.519(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.384(4) . ?
C18 C17 1.419(4) . ?
C18 C19 1.409(4) . ?
C16 C17 1.354(4) . ?
C16 C15 1.404(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.353(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.377(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C21 C26 1.381(4) . ?
C21 C22 1.372(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.358(4) . ?
C17 H17 0.9300 . ?
C19 H19 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.384(4) . ?
C15 H15 0.9300 . ?
C9 H9 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.378(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(4) . ?
C25 H25 0.9300 . ?
C25 C24 1.368(5) . ?
C24 H24 0.9300 . ?
C24 C23 1.374(5) . ?
C23 H23 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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 S2 C28 106.6(2) . . ?
O2 S2 C27 106.2(2) . . ?
C27 S2 C28 97.1(2) . . ?
C5 O1 C1 119.15(18) . . ?
C6 N2 C1 121.5(2) . . ?
C6 N2 C21 119.7(2) . . ?
C21 N2 C1 117.27(18) . . ?
C7 N1 H1 118.2 . . ?
C6 N1 H1 118.2 . . ?
C6 N1 C7 123.6(2) . . ?
C7 C12 C1 118.2(2) . . ?
C7 C12 C11 119.3(2) . . ?
C11 C12 C1 122.4(2) . . ?
C5 C4 C13 118.0(2) . . ?
C5 C4 C3 119.5(2) . . ?
C13 C4 C3 122.3(2) . . ?
C12 C7 N1 118.3(2) . . ?
C12 C7 C8 120.7(2) . . ?
C8 C7 N1 120.9(2) . . ?
O1 C5 C20 113.8(2) . . ?
C4 C5 O1 124.1(2) . . ?
C4 C5 C20 122.1(2) . . ?
C18 C13 C4 119.9(2) . . ?
C18 C13 C14 117.9(2) . . ?
C14 C13 C4 122.2(2) . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
C4 C3 C2 108.8(2) . . ?
H3A C3 H3B 108.3 . . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
O1 C1 N2 103.79(18) . . ?
O1 C1 C12 109.46(19) . . ?
O1 C1 C2 111.81(18) . . ?
N2 C1 C12 109.18(18) . . ?
N2 C1 C2 110.89(19) . . ?
C12 C1 C2 111.4(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
N2 C6 S1 123.91(19) . . ?
N1 C6 S1 119.42(19) . . ?
N1 C6 N2 116.7(2) . . ?
C13 C18 C17 119.1(2) . . ?
C19 C18 C13 119.3(2) . . ?
C19 C18 C17 121.6(2) . . ?
C17 C16 Br1 120.1(2) . . ?
C17 C16 C15 121.1(2) . . ?
C15 C16 Br1 118.8(2) . . ?
C5 C20 H20 120.0 . . ?
C19 C20 C5 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H8 120.4 . . ?
C3 C2 C1 111.5(2) . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C26 C21 N2 120.6(2) . . ?
C22 C21 N2 119.5(2) . . ?
C22 C21 C26 119.9(2) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.9(3) . . ?
C15 C14 H14 119.1 . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.5(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(2) . . ?
C20 C19 H19 119.7 . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 H10 120.2 . . ?
C16 C15 H15 120.3 . . ?
C14 C15 C16 119.4(3) . . ?
C14 C15 H15 120.3 . . ?
C8 C9 C10 121.0(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C25 C24 H24 119.9 . . ?
C25 C24 C23 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.2 . . ?
S2 C28 H28A 109.5 . . ?
S2 C28 H28B 109.5 . . ?
S2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S2 C27 H27A 109.5 . . ?
S2 C27 H27B 109.5 . . ?
S2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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
Br1 C16 C17 C18 179.81(19) . . . . ?
Br1 C16 C15 C14 179.2(2) . . . . ?
O1 C5 C20 C19 179.4(2) . . . . ?
O1 C1 C2 C3 -54.4(3) . . . . ?
N2 C1 C2 C3 -169.7(2) . . . . ?
N2 C21 C26 C25 179.6(2) . . . . ?
N2 C21 C22 C23 -179.6(2) . . . . ?
N1 C7 C8 C9 175.9(2) . . . . ?
C12 C7 C8 C9 -1.3(4) . . . . ?
C12 C1 C2 C3 68.4(3) . . . . ?
C12 C11 C10 C9 0.0(4) . . . . ?
C4 C5 C20 C19 -0.8(4) . . . . ?
C4 C13 C18 C17 177.4(2) . . . . ?
C4 C13 C18 C19 -1.5(4) . . . . ?
C4 C13 C14 C15 -178.3(2) . . . . ?
C4 C3 C2 C1 52.4(3) . . . . ?
C7 N1 C6 S1 162.59(19) . . . . ?
C7 N1 C6 N2 -16.7(4) . . . . ?
C7 C12 C1 O1 -145.4(2) . . . . ?
C7 C12 C1 N2 -32.4(3) . . . . ?
C7 C12 C1 C2 90.4(3) . . . . ?
C7 C12 C11 C10 -1.2(4) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C5 O1 C1 N2 143.53(19) . . . . ?
C5 O1 C1 C12 -100.0(2) . . . . ?
C5 O1 C1 C2 23.9(3) . . . . ?
C5 C4 C13 C18 4.1(3) . . . . ?
C5 C4 C13 C14 -176.5(2) . . . . ?
C5 C4 C3 C2 -22.6(3) . . . . ?
C5 C20 C19 C18 3.5(4) . . . . ?
C13 C4 C5 O1 176.8(2) . . . . ?
C13 C4 C5 C20 -3.0(4) . . . . ?
C13 C4 C3 C2 152.5(2) . . . . ?
C13 C18 C17 C16 1.4(4) . . . . ?
C13 C18 C19 C20 -2.4(4) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C3 C4 C5 O1 -7.9(4) . . . . ?
C3 C4 C5 C20 172.2(2) . . . . ?
C3 C4 C13 C18 -171.0(2) . . . . ?
C3 C4 C13 C14 8.4(4) . . . . ?
C1 O1 C5 C4 7.5(3) . . . . ?
C1 O1 C5 C20 -172.7(2) . . . . ?
C1 N2 C6 S1 167.29(18) . . . . ?
C1 N2 C6 N1 -13.4(3) . . . . ?
C1 N2 C21 C26 -85.3(3) . . . . ?
C1 N2 C21 C22 93.4(3) . . . . ?
C1 C12 C7 N1 7.9(3) . . . . ?
C1 C12 C7 C8 -174.8(2) . . . . ?
C1 C12 C11 C10 175.3(2) . . . . ?
C11 C12 C7 N1 -175.4(2) . . . . ?
C11 C12 C7 C8 1.9(4) . . . . ?
C11 C12 C1 O1 38.0(3) . . . . ?
C11 C12 C1 N2 151.0(2) . . . . ?
C11 C12 C1 C2 -86.2(3) . . . . ?
C11 C10 C9 C8 0.6(4) . . . . ?
C6 N2 C1 O1 153.0(2) . . . . ?
C6 N2 C1 C12 36.3(3) . . . . ?
C6 N2 C1 C2 -86.8(3) . . . . ?
C6 N2 C21 C26 81.1(3) . . . . ?
C6 N2 C21 C22 -100.2(3) . . . . ?
C6 N1 C7 C12 19.4(3) . . . . ?
C6 N1 C7 C8 -157.9(2) . . . . ?
C18 C13 C14 C15 1.1(4) . . . . ?
C21 N2 C1 O1 -40.9(3) . . . . ?
C21 N2 C1 C12 -157.6(2) . . . . ?
C21 N2 C1 C2 79.3(3) . . . . ?
C21 N2 C6 S1 1.5(3) . . . . ?
C21 N2 C6 N1 -179.2(2) . . . . ?
C21 C26 C25 C24 -0.5(4) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C14 C13 C18 C17 -2.0(4) . . . . ?
C14 C13 C18 C19 179.1(2) . . . . ?
C17 C18 C19 C20 178.8(3) . . . . ?
C17 C16 C15 C14 -1.2(4) . . . . ?
C19 C18 C17 C16 -179.7(3) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C26 C21 C22 C23 -0.9(4) . . . . ?
C26 C25 C24 C23 0.0(5) . . . . ?
C22 C21 C26 C25 0.9(4) . . . . ?
C25 C24 C23 C22 0.0(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
