# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1982212'
loop_
_audit_author_name
_audit_author_address
'Ramalingam Thirumoorthi'
;Central University of Rajasthan
India
;
_audit_update_record             
;
2020-02-05 deposited with the CCDC.	2020-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H20 N4 S'
_chemical_formula_weight         468.56

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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   23.0048(4)
_cell_length_b                   5.53620(10)
_cell_length_c                   18.3917(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.5220(10)
_cell_angle_gamma                90
_cell_volume                     2245.64(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8338
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      26.49

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.172
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.985
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28252
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.847
_diffrn_reflns_theta_max         26.720
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4713
_reflns_number_gt                3961
_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    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_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)+(0.0419P)²+0.9861P] 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         4713
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_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
C1 C 0.60950(6) 0.5135(3) 0.73280(8) 0.0192(3) Uani 1 1 d . . . . .
C2 C 0.62905(7) 0.7134(3) 0.77925(8) 0.0225(3) Uani 1 1 d . . . . .
H2 H 0.605518 0.775314 0.808471 0.027 Uiso 1 1 calc R U . . .
C3 C 0.68385(7) 0.8179(3) 0.78122(8) 0.0216(3) Uani 1 1 d . . . . .
H3 H 0.697054 0.954160 0.810902 0.026 Uiso 1 1 calc R U . . .
C4 C 0.71965(6) 0.7191(3) 0.73854(7) 0.0195(3) Uani 1 1 d . . . . .
C5 C 0.81242(7) 0.9745(3) 0.79150(8) 0.0235(3) Uani 1 1 d . . . . .
H5 H 0.811045 0.992242 0.841272 0.028 Uiso 1 1 calc R U . . .
C6 C 0.85395(7) 1.0778(3) 0.76027(8) 0.0240(3) Uani 1 1 d . . . . .
C7 C 0.83615(7) 0.9985(3) 0.68471(9) 0.0282(4) Uani 1 1 d . . . . .
H7 H 0.855891 1.042012 0.649019 0.034 Uiso 1 1 calc R U . . .
C8 C 0.90590(7) 1.2347(3) 0.79664(9) 0.0281(3) Uani 1 1 d . . . . .
C9 C 0.94582(8) 1.1750(3) 0.86667(10) 0.0372(4) Uani 1 1 d . . . . .
H9 H 0.939752 1.034948 0.891444 0.045 Uiso 1 1 calc R U . . .
C10 C 0.99486(8) 1.3251(4) 0.89966(12) 0.0488(5) Uani 1 1 d . . . . .
H10 H 1.021382 1.285581 0.946570 0.059 Uiso 1 1 calc R U . . .
C11 C 1.00404(9) 1.5317(4) 0.86281(13) 0.0522(6) Uani 1 1 d . . . . .
H11 H 1.036800 1.631426 0.885056 0.063 Uiso 1 1 calc R U . . .
C12 C 0.96517(8) 1.5920(4) 0.79336(13) 0.0476(5) Uani 1 1 d . . . . .
H12 H 0.971801 1.731462 0.768659 0.057 Uiso 1 1 calc R U . . .
C13 C 0.91617(8) 1.4445(3) 0.76035(11) 0.0374(4) Uani 1 1 d . . . . .
H13 H 0.889861 1.485942 0.713497 0.045 Uiso 1 1 calc R U . . .
C14 C 0.70209(6) 0.5141(3) 0.69512(7) 0.0186(3) Uani 1 1 d . . . . .
H14 H 0.727531 0.444845 0.669649 0.022 Uiso 1 1 calc R U . . .
C15 C 0.64550(6) 0.4125(2) 0.69003(7) 0.0176(3) Uani 1 1 d . . . . .
C16 C 0.61511(6) 0.2116(3) 0.64387(7) 0.0174(3) Uani 1 1 d . . . . .
C17 C 0.55748(6) 0.1679(3) 0.65336(8) 0.0189(3) Uani 1 1 d . . . . .
C18 C 0.52114(6) -0.0188(3) 0.61487(8) 0.0214(3) Uani 1 1 d . . . . .
H18 H 0.482747 -0.043762 0.620736 0.026 Uiso 1 1 calc R U . . .
C19 C 0.54256(6) -0.1666(3) 0.56789(8) 0.0207(3) Uani 1 1 d . . . . .
H19 H 0.519059 -0.294486 0.542775 0.025 Uiso 1 1 calc R U . . .
C20 C 0.59982(6) -0.1234(3) 0.55817(7) 0.0183(3) Uani 1 1 d . . . . .
C21 C 0.63576(6) 0.0658(3) 0.59467(7) 0.0184(3) Uani 1 1 d . . . . .
H21 H 0.673198 0.095099 0.586459 0.022 Uiso 1 1 calc R U . . .
C22 C 0.68251(6) -0.3302(3) 0.52146(8) 0.0198(3) Uani 1 1 d . . . . .
H22 H 0.715232 -0.250466 0.554104 0.024 Uiso 1 1 calc R U . . .
C23 C 0.68573(7) -0.5161(3) 0.47338(7) 0.0202(3) Uani 1 1 d . . . . .
C24 C 0.62436(7) -0.5703(3) 0.43677(8) 0.0234(3) Uani 1 1 d . . . . .
H24 H 0.611993 -0.690017 0.400147 0.028 Uiso 1 1 calc R U . . .
C25 C 0.74163(7) -0.6353(3) 0.46847(8) 0.0218(3) Uani 1 1 d . . . . .
C26 C 0.74002(8) -0.8465(3) 0.42672(9) 0.0299(4) Uani 1 1 d . . . . .
H26 H 0.702854 -0.911825 0.399907 0.036 Uiso 1 1 calc R U . . .
C27 C 0.79316(8) -0.9602(3) 0.42473(10) 0.0373(4) Uani 1 1 d . . . . .
H27 H 0.791256 -1.101200 0.396646 0.045 Uiso 1 1 calc R U . . .
C28 C 0.84877(8) -0.8673(3) 0.46377(9) 0.0347(4) Uani 1 1 d . . . . .
H28 H 0.884272 -0.945326 0.462555 0.042 Uiso 1 1 calc R U . . .
C29 C 0.85121(8) -0.6563(3) 0.50484(9) 0.0328(4) Uani 1 1 d . . . . .
H29 H 0.888594 -0.591262 0.530925 0.039 Uiso 1 1 calc R U . . .
C30 C 0.79840(7) -0.5415(3) 0.50737(9) 0.0275(3) Uani 1 1 d . . . . .
H30 H 0.800696 -0.400047 0.535315 0.033 Uiso 1 1 calc R U . . .
N1 N 0.77374(5) 0.8419(2) 0.73666(6) 0.0208(3) Uani 1 1 d . . . . .
N2 N 0.78825(6) 0.8551(3) 0.66977(7) 0.0268(3) Uani 1 1 d . . . . .
N3 N 0.62329(5) -0.2838(2) 0.51286(6) 0.0192(3) Uani 1 1 d . . . . .
N4 N 0.58631(6) -0.4318(2) 0.46035(7) 0.0237(3) Uani 1 1 d . . . . .
S1 S 0.53984(2) 0.36761(7) 0.71740(2) 0.02293(10) 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
C1 C2 1.392(2) . ?
C1 C15 1.4099(19) . ?
C1 S1 1.7444(14) . ?
C2 C3 1.378(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.401(2) . ?
C3 H3 0.9300 . ?
C4 C14 1.380(2) . ?
C4 N1 1.4271(18) . ?
C5 N1 1.3555(18) . ?
C5 C6 1.372(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.403(2) . ?
C6 C8 1.475(2) . ?
C7 N2 1.3221(19) . ?
C7 H7 0.9300 . ?
C8 C13 1.393(2) . ?
C8 C9 1.392(2) . ?
C9 C10 1.393(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.376(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.3968(19) . ?
C14 H14 0.9300 . ?
C15 C16 1.452(2) . ?
C16 C21 1.3933(19) . ?
C16 C17 1.4067(18) . ?
C17 C18 1.390(2) . ?
C17 S1 1.7453(14) . ?
C18 C19 1.379(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.3993(19) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(2) . ?
C20 N3 1.4250(18) . ?
C21 H21 0.9300 . ?
C22 N3 1.3506(18) . ?
C22 C23 1.373(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.413(2) . ?
C23 C25 1.471(2) . ?
C24 N4 1.3261(19) . ?
C24 H24 0.9300 . ?
C25 C26 1.394(2) . ?
C25 C30 1.398(2) . ?
C26 C27 1.385(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.376(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.383(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.383(2) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
N1 N2 1.3651(16) . ?
N3 N4 1.3639(16) . ?

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 C15 121.28(13) . . ?
C2 C1 S1 126.10(11) . . ?
C15 C1 S1 112.58(11) . . ?
C3 C2 C1 118.90(13) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 120.03(13) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C14 C4 C3 121.56(13) . . ?
C14 C4 N1 119.43(12) . . ?
C3 C4 N1 118.90(13) . . ?
N1 C5 C6 107.58(13) . . ?
N1 C5 H5 126.2 . . ?
C6 C5 H5 126.2 . . ?
C5 C6 C7 104.02(13) . . ?
C5 C6 C8 128.80(14) . . ?
C7 C6 C8 127.18(14) . . ?
N2 C7 C6 112.66(13) . . ?
N2 C7 H7 123.7 . . ?
C6 C7 H7 123.7 . . ?
C13 C8 C9 118.94(16) . . ?
C13 C8 C6 119.98(15) . . ?
C9 C8 C6 121.07(16) . . ?
C8 C9 C10 120.06(19) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 119.97(19) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.59(18) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 119.80(19) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C8 120.65(18) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C4 C14 C15 118.93(13) . . ?
C4 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C1 119.14(13) . . ?
C14 C15 C16 129.22(12) . . ?
C1 C15 C16 111.62(12) . . ?
C21 C16 C17 119.22(13) . . ?
C21 C16 C15 128.85(13) . . ?
C17 C16 C15 111.93(12) . . ?
C18 C17 C16 121.10(13) . . ?
C18 C17 S1 126.39(11) . . ?
C16 C17 S1 112.50(11) . . ?
C19 C18 C17 119.34(13) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 119.72(13) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 121.45(13) . . ?
C21 C20 N3 118.79(12) . . ?
C19 C20 N3 119.68(12) . . ?
C20 C21 C16 119.12(13) . . ?
C20 C21 H21 120.4 . . ?
C16 C21 H21 120.4 . . ?
N3 C22 C23 107.73(12) . . ?
N3 C22 H22 126.1 . . ?
C23 C22 H22 126.1 . . ?
C22 C23 C24 103.68(13) . . ?
C22 C23 C25 125.74(13) . . ?
C24 C23 C25 130.42(13) . . ?
N4 C24 C23 112.62(13) . . ?
N4 C24 H24 123.7 . . ?
C23 C24 H24 123.7 . . ?
C26 C25 C30 117.90(14) . . ?
C26 C25 C23 121.56(14) . . ?
C30 C25 C23 120.53(13) . . ?
C27 C26 C25 120.70(16) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.85(16) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 119.21(16) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C30 C29 C28 120.43(16) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C25 120.90(15) . . ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
C5 N1 N2 111.39(12) . . ?
C5 N1 C4 129.22(12) . . ?
N2 N1 C4 119.05(11) . . ?
C7 N2 N1 104.34(12) . . ?
C22 N3 N4 111.96(11) . . ?
C22 N3 C20 125.97(11) . . ?
N4 N3 C20 121.63(11) . . ?
C24 N4 N3 104.01(11) . . ?
C1 S1 C17 91.37(7) . . ?

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
C15 C1 C2 C3 2.1(2) . . . . ?
S1 C1 C2 C3 -175.53(11) . . . . ?
C1 C2 C3 C4 -1.7(2) . . . . ?
C2 C3 C4 C14 -1.4(2) . . . . ?
C2 C3 C4 N1 174.92(13) . . . . ?
N1 C5 C6 C7 0.65(17) . . . . ?
N1 C5 C6 C8 -178.88(15) . . . . ?
C5 C6 C7 N2 -0.87(19) . . . . ?
C8 C6 C7 N2 178.67(15) . . . . ?
C5 C6 C8 C13 -133.94(18) . . . . ?
C7 C6 C8 C13 46.6(2) . . . . ?
C5 C6 C8 C9 47.0(2) . . . . ?
C7 C6 C8 C9 -132.39(18) . . . . ?
C13 C8 C9 C10 0.5(3) . . . . ?
C6 C8 C9 C10 179.50(16) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C11 C12 C13 C8 -0.3(3) . . . . ?
C9 C8 C13 C12 -0.2(2) . . . . ?
C6 C8 C13 C12 -179.21(16) . . . . ?
C3 C4 C14 C15 4.1(2) . . . . ?
N1 C4 C14 C15 -172.18(12) . . . . ?
C4 C14 C15 C1 -3.66(19) . . . . ?
C4 C14 C15 C16 174.59(13) . . . . ?
C2 C1 C15 C14 0.6(2) . . . . ?
S1 C1 C15 C14 178.54(10) . . . . ?
C2 C1 C15 C16 -177.92(13) . . . . ?
S1 C1 C15 C16 0.00(15) . . . . ?
C14 C15 C16 C21 2.0(2) . . . . ?
C1 C15 C16 C21 -179.61(13) . . . . ?
C14 C15 C16 C17 -178.41(13) . . . . ?
C1 C15 C16 C17 -0.06(16) . . . . ?
C21 C16 C17 C18 0.4(2) . . . . ?
C15 C16 C17 C18 -179.24(12) . . . . ?
C21 C16 C17 S1 179.69(10) . . . . ?
C15 C16 C17 S1 0.09(15) . . . . ?
C16 C17 C18 C19 1.4(2) . . . . ?
S1 C17 C18 C19 -177.81(11) . . . . ?
C17 C18 C19 C20 -1.5(2) . . . . ?
C18 C19 C20 C21 -0.1(2) . . . . ?
C18 C19 C20 N3 176.65(12) . . . . ?
C19 C20 C21 C16 1.9(2) . . . . ?
N3 C20 C21 C16 -174.89(12) . . . . ?
C17 C16 C21 C20 -2.0(2) . . . . ?
C15 C16 C21 C20 177.52(13) . . . . ?
N3 C22 C23 C24 0.36(15) . . . . ?
N3 C22 C23 C25 -175.41(13) . . . . ?
C22 C23 C24 N4 -0.44(16) . . . . ?
C25 C23 C24 N4 175.05(14) . . . . ?
C22 C23 C25 C26 169.75(14) . . . . ?
C24 C23 C25 C26 -4.9(2) . . . . ?
C22 C23 C25 C30 -8.8(2) . . . . ?
C24 C23 C25 C30 176.59(15) . . . . ?
C30 C25 C26 C27 0.6(2) . . . . ?
C23 C25 C26 C27 -177.95(14) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C26 C27 C28 C29 -0.6(3) . . . . ?
C27 C28 C29 C30 0.7(2) . . . . ?
C28 C29 C30 C25 -0.2(2) . . . . ?
C26 C25 C30 C29 -0.5(2) . . . . ?
C23 C25 C30 C29 178.11(14) . . . . ?
C6 C5 N1 N2 -0.27(17) . . . . ?
C6 C5 N1 C4 -173.46(14) . . . . ?
C14 C4 N1 C5 -150.50(15) . . . . ?
C3 C4 N1 C5 33.1(2) . . . . ?
C14 C4 N1 N2 36.76(19) . . . . ?
C3 C4 N1 N2 -139.61(14) . . . . ?
C6 C7 N2 N1 0.70(18) . . . . ?
C5 N1 N2 C7 -0.26(17) . . . . ?
C4 N1 N2 C7 173.70(13) . . . . ?
C23 C22 N3 N4 -0.19(16) . . . . ?
C23 C22 N3 C20 172.34(12) . . . . ?
C21 C20 N3 C22 25.6(2) . . . . ?
C19 C20 N3 C22 -151.23(14) . . . . ?
C21 C20 N3 N4 -162.51(12) . . . . ?
C19 C20 N3 N4 20.62(19) . . . . ?
C23 C24 N4 N3 0.33(16) . . . . ?
C22 N3 N4 C24 -0.09(15) . . . . ?
C20 N3 N4 C24 -172.98(12) . . . . ?
C2 C1 S1 C17 177.84(13) . . . . ?
C15 C1 S1 C17 0.05(11) . . . . ?
C18 C17 S1 C1 179.21(13) . . . . ?
C16 C17 S1 C1 -0.08(11) . . . . ?

_refine_diff_density_max         0.269
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.042


_exptl_crystal_preparation       Luminescent
