# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2041891'
loop_
_audit_author_name
_audit_author_address
'Kai-kai Wang'
;xinxiang University
China
;
_audit_update_record             
;
2020-11-02 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H18 Br2 N4 S2'
_chemical_formula_weight         622.39

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   7.8533(10)
_cell_length_b                   11.2055(14)
_cell_length_c                   14.9614(18)
_cell_angle_alpha                109.965(2)
_cell_angle_beta                 95.868(2)
_cell_angle_gamma                95.134(2)
_cell_volume                     1220.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2604
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      26.69

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_F_000             620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    3.519
_shelx_estimated_absorpt_T_min   0.461
_shelx_estimated_absorpt_T_max   0.486
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6270
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.823
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             4262
_reflns_number_gt                3282
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0590P)²+0.0946P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4262
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0924
_refine_ls_wR_factor_gt          0.0863
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.947
_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
Br1 Br 0.75629(5) 1.02405(4) 1.01470(2) 0.05943(15) Uani 1 1 d . . . . .
Br2 Br -0.35244(5) 0.63294(4) -0.02985(3) 0.06739(16) Uani 1 1 d . . . . .
C1 C 0.7097(4) 0.9418(3) 0.8798(2) 0.0377(7) Uani 1 1 d . . . . .
C2 C 0.5965(4) 0.9879(3) 0.8274(2) 0.0433(8) Uani 1 1 d . . . . .
H2 H 0.5441 1.0593 0.8580 0.052 Uiso 1 1 calc R U . . .
C3 C 0.5610(4) 0.9279(3) 0.7294(2) 0.0393(7) Uani 1 1 d . . . . .
H3 H 0.4847 0.9592 0.6939 0.047 Uiso 1 1 calc R U . . .
C4 C 0.6376(3) 0.8213(3) 0.68296(19) 0.0285(6) Uani 1 1 d . . . . .
C5 C 0.7523(4) 0.7768(3) 0.73676(19) 0.0336(7) Uani 1 1 d . . . . .
H5 H 0.8048 0.7055 0.7064 0.040 Uiso 1 1 calc R U . . .
C6 C 0.7893(4) 0.8372(3) 0.8351(2) 0.0380(7) Uani 1 1 d . . . . .
H6 H 0.8675 0.8075 0.8708 0.046 Uiso 1 1 calc R U . . .
C7 C 0.5983(3) 0.7570(3) 0.57806(19) 0.0300(6) Uani 1 1 d . . . . .
C8 C 0.6643(3) 0.4986(3) 0.37895(19) 0.0285(6) Uani 1 1 d . . . . .
C9 C 0.6106(4) 0.4410(3) 0.28039(19) 0.0349(7) Uani 1 1 d . . . . .
H9 H 0.5283 0.4747 0.2502 0.042 Uiso 1 1 calc R U . . .
C10 C 0.6789(4) 0.3346(3) 0.2276(2) 0.0410(8) Uani 1 1 d . . . . .
H10 H 0.6428 0.2972 0.1618 0.049 Uiso 1 1 calc R U . . .
C11 C 0.7995(4) 0.2832(3) 0.2708(2) 0.0485(8) Uani 1 1 d . . . . .
H11 H 0.8456 0.2115 0.2346 0.058 Uiso 1 1 calc R U . . .
C12 C 0.8519(4) 0.3379(3) 0.3678(2) 0.0496(9) Uani 1 1 d . . . . .
H12 H 0.9330 0.3025 0.3972 0.060 Uiso 1 1 calc R U . . .
C13 C 0.7858(4) 0.4451(3) 0.4222(2) 0.0383(7) Uani 1 1 d . . . . .
H13 H 0.8228 0.4816 0.4880 0.046 Uiso 1 1 calc R U . . .
C14 C 0.4904(3) 0.6836(3) 0.39921(19) 0.0293(6) Uani 1 1 d . . . . .
C15 C 0.2850(4) 0.6556(3) 0.24913(19) 0.0303(6) Uani 1 1 d . . . . .
C16 C 0.1341(4) 0.6411(3) 0.17824(19) 0.0328(7) Uani 1 1 d . . . . .
C17 C 0.1486(4) 0.6878(3) 0.1042(2) 0.0476(9) Uani 1 1 d . . . . .
H17 H 0.2563 0.7221 0.0968 0.057 Uiso 1 1 calc R U . . .
C18 C 0.0052(4) 0.6840(3) 0.0415(2) 0.0513(9) Uani 1 1 d . . . . .
H18 H 0.0151 0.7169 -0.0073 0.062 Uiso 1 1 calc R U . . .
C19 C -0.1533(4) 0.6305(3) 0.0520(2) 0.0437(8) Uani 1 1 d . . . . .
C20 C -0.1702(4) 0.5786(3) 0.1221(2) 0.0432(8) Uani 1 1 d . . . . .
H20 H -0.2768 0.5397 0.1269 0.052 Uiso 1 1 calc R U . . .
C21 C -0.0257(4) 0.5854(3) 0.1852(2) 0.0375(7) Uani 1 1 d . . . . .
H21 H -0.0361 0.5516 0.2335 0.045 Uiso 1 1 calc R U . . .
C22 C 0.7170(4) 0.7929(3) 0.3326(2) 0.0318(6) Uani 1 1 d . . . . .
C23 C 0.8489(4) 0.8042(3) 0.4049(2) 0.0413(8) Uani 1 1 d . . . . .
H23 H 0.8309 0.7661 0.4500 0.050 Uiso 1 1 calc R U . . .
C24 C 1.0085(4) 0.8726(3) 0.4098(3) 0.0508(9) Uani 1 1 d . . . . .
H24 H 1.0969 0.8796 0.4584 0.061 Uiso 1 1 calc R U . . .
C25 C 1.0371(5) 0.9295(4) 0.3448(3) 0.0594(10) Uani 1 1 d . . . . .
H25 H 1.1442 0.9752 0.3488 0.071 Uiso 1 1 calc R U . . .
C26 C 0.9060(5) 0.9188(4) 0.2731(3) 0.0590(10) Uani 1 1 d . . . . .
H26 H 0.9251 0.9578 0.2286 0.071 Uiso 1 1 calc R U . . .
C27 C 0.7456(4) 0.8506(3) 0.2662(2) 0.0442(8) Uani 1 1 d . . . . .
H27 H 0.6580 0.8439 0.2172 0.053 Uiso 1 1 calc R U . . .
N1 N 0.6495(3) 0.6496(2) 0.53361(15) 0.0302(5) Uani 1 1 d . . . . .
N2 N 0.5977(3) 0.6074(2) 0.43619(15) 0.0312(5) Uani 1 1 d . . . . .
N3 N 0.5547(3) 0.7185(2) 0.32233(16) 0.0317(5) Uani 1 1 d . . . . .
N4 N 0.4327(3) 0.7140(2) 0.24796(16) 0.0332(6) Uani 1 1 d . . . . .
S1 S 0.47847(10) 0.82384(8) 0.50737(5) 0.0389(2) Uani 1 1 d . . . . .
S2 S 0.27146(9) 0.60033(8) 0.34453(5) 0.0372(2) Uani 1 1 d . . . . .


_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 C1 1.890(3) . ?
Br2 C19 1.893(3) . ?
C1 C2 1.375(4) . ?
C1 C6 1.376(4) . ?
C2 C3 1.374(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(4) . ?
C4 C7 1.472(4) . ?
C5 C6 1.380(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.284(4) . ?
C7 S1 1.740(3) . ?
C8 C13 1.390(4) . ?
C8 C9 1.394(4) . ?
C8 N2 1.409(4) . ?
C9 C10 1.375(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.369(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.369(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 N2 1.449(3) . ?
C14 N3 1.457(3) . ?
C14 S2 1.844(3) . ?
C14 S1 1.849(3) . ?
C15 N4 1.284(3) . ?
C15 C16 1.465(4) . ?
C15 S2 1.748(3) . ?
C16 C21 1.380(4) . ?
C16 C17 1.388(4) . ?
C17 C18 1.378(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(4) . ?
C20 C21 1.379(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.383(4) . ?
C22 C23 1.383(4) . ?
C22 N3 1.423(3) . ?
C23 C24 1.391(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.359(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.388(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
N1 N2 1.374(3) . ?
N3 N4 1.376(3) . ?

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
C2 C1 C6 120.7(3) . . ?
C2 C1 Br1 119.3(2) . . ?
C6 C1 Br1 120.0(2) . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 120.8(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 C7 120.6(3) . . ?
C3 C4 C7 120.5(3) . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C1 C6 C5 119.5(3) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
N1 C7 C4 122.5(2) . . ?
N1 C7 S1 116.3(2) . . ?
C4 C7 S1 121.2(2) . . ?
C13 C8 C9 118.5(3) . . ?
C13 C8 N2 119.1(2) . . ?
C9 C8 N2 122.4(2) . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 120.1(3) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
N2 C14 N3 114.4(2) . . ?
N2 C14 S2 113.41(19) . . ?
N3 C14 S2 103.07(17) . . ?
N2 C14 S1 103.16(17) . . ?
N3 C14 S1 113.06(19) . . ?
S2 C14 S1 109.97(14) . . ?
N4 C15 C16 122.7(2) . . ?
N4 C15 S2 115.8(2) . . ?
C16 C15 S2 121.5(2) . . ?
C21 C16 C17 118.6(3) . . ?
C21 C16 C15 121.3(2) . . ?
C17 C16 C15 120.0(3) . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C17 119.1(3) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 C18 121.4(3) . . ?
C20 C19 Br2 119.4(2) . . ?
C18 C19 Br2 119.2(2) . . ?
C19 C20 C21 118.6(3) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C20 C21 C16 121.5(3) . . ?
C20 C21 H21 119.3 . . ?
C16 C21 H21 119.3 . . ?
C27 C22 C23 119.4(3) . . ?
C27 C22 N3 119.1(3) . . ?
C23 C22 N3 121.5(3) . . ?
C22 C23 C24 119.9(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.3(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C27 121.0(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C22 C27 C26 119.5(3) . . ?
C22 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C7 N1 N2 112.4(2) . . ?
N1 N2 C8 117.2(2) . . ?
N1 N2 C14 117.8(2) . . ?
C8 N2 C14 124.8(2) . . ?
N4 N3 C22 116.6(2) . . ?
N4 N3 C14 116.2(2) . . ?
C22 N3 C14 124.0(2) . . ?
C15 N4 N3 112.8(2) . . ?
C7 S1 C14 90.15(13) . . ?
C15 S2 C14 89.77(13) . . ?

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
C6 C1 C2 C3 0.8(5) . . . . ?
Br1 C1 C2 C3 -179.5(2) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C2 C3 C4 C7 179.6(3) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C7 C4 C5 C6 179.9(3) . . . . ?
C2 C1 C6 C5 -1.3(5) . . . . ?
Br1 C1 C6 C5 179.0(2) . . . . ?
C4 C5 C6 C1 0.8(5) . . . . ?
C5 C4 C7 N1 9.0(4) . . . . ?
C3 C4 C7 N1 -171.4(3) . . . . ?
C5 C4 C7 S1 -171.0(2) . . . . ?
C3 C4 C7 S1 8.6(4) . . . . ?
C13 C8 C9 C10 -0.8(4) . . . . ?
N2 C8 C9 C10 -179.8(3) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C11 C12 C13 C8 0.2(5) . . . . ?
C9 C8 C13 C12 0.5(4) . . . . ?
N2 C8 C13 C12 179.5(3) . . . . ?
N4 C15 C16 C21 -175.6(3) . . . . ?
S2 C15 C16 C21 1.3(4) . . . . ?
N4 C15 C16 C17 2.1(5) . . . . ?
S2 C15 C16 C17 179.0(3) . . . . ?
C21 C16 C17 C18 2.9(5) . . . . ?
C15 C16 C17 C18 -174.9(3) . . . . ?
C16 C17 C18 C19 -1.3(6) . . . . ?
C17 C18 C19 C20 -1.6(6) . . . . ?
C17 C18 C19 Br2 176.8(3) . . . . ?
C18 C19 C20 C21 2.7(5) . . . . ?
Br2 C19 C20 C21 -175.7(2) . . . . ?
C19 C20 C21 C16 -1.0(5) . . . . ?
C17 C16 C21 C20 -1.8(5) . . . . ?
C15 C16 C21 C20 175.9(3) . . . . ?
C27 C22 C23 C24 -0.3(5) . . . . ?
N3 C22 C23 C24 176.9(3) . . . . ?
C22 C23 C24 C25 0.3(5) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
C24 C25 C26 C27 -0.2(6) . . . . ?
C23 C22 C27 C26 0.1(5) . . . . ?
N3 C22 C27 C26 -177.2(3) . . . . ?
C25 C26 C27 C22 0.2(5) . . . . ?
C4 C7 N1 N2 179.9(2) . . . . ?
S1 C7 N1 N2 -0.1(3) . . . . ?
C7 N1 N2 C8 172.5(2) . . . . ?
C7 N1 N2 C14 -2.7(3) . . . . ?
C13 C8 N2 N1 -4.2(4) . . . . ?
C9 C8 N2 N1 174.7(2) . . . . ?
C13 C8 N2 C14 170.6(3) . . . . ?
C9 C8 N2 C14 -10.4(4) . . . . ?
N3 C14 N2 N1 127.1(2) . . . . ?
S2 C14 N2 N1 -115.0(2) . . . . ?
S1 C14 N2 N1 3.9(3) . . . . ?
N3 C14 N2 C8 -47.7(4) . . . . ?
S2 C14 N2 C8 70.2(3) . . . . ?
S1 C14 N2 C8 -170.9(2) . . . . ?
C27 C22 N3 N4 -2.9(4) . . . . ?
C23 C22 N3 N4 179.9(3) . . . . ?
C27 C22 N3 C14 -162.0(3) . . . . ?
C23 C22 N3 C14 20.8(4) . . . . ?
N2 C14 N3 N4 140.1(2) . . . . ?
S2 C14 N3 N4 16.5(3) . . . . ?
S1 C14 N3 N4 -102.2(2) . . . . ?
N2 C14 N3 C22 -60.7(4) . . . . ?
S2 C14 N3 C22 175.7(2) . . . . ?
S1 C14 N3 C22 57.0(3) . . . . ?
C16 C15 N4 N3 178.7(3) . . . . ?
S2 C15 N4 N3 1.7(3) . . . . ?
C22 N3 N4 C15 -173.6(2) . . . . ?
C14 N3 N4 C15 -12.8(3) . . . . ?
N1 C7 S1 C14 2.0(2) . . . . ?
C4 C7 S1 C14 -178.0(2) . . . . ?
N2 C14 S1 C7 -3.05(18) . . . . ?
N3 C14 S1 C7 -127.2(2) . . . . ?
S2 C14 S1 C7 118.22(15) . . . . ?
N4 C15 S2 C14 6.9(2) . . . . ?
C16 C15 S2 C14 -170.2(2) . . . . ?
N2 C14 S2 C15 -136.5(2) . . . . ?
N3 C14 S2 C15 -12.2(2) . . . . ?
S1 C14 S2 C15 108.59(15) . . . . ?

_refine_diff_density_max         0.469
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.089

