# 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_skd19a
_database_code_depnum_ccdc_archive 'CCDC 1952520'
loop_
_audit_author_name
_audit_author_address
'N.C. Gangi Reddy'
;Department of Chemistry, Yogi Vemana University, Kadapa
India
;
_audit_update_record             
;
2019-09-10 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_audit_creation_date             2019-09-03
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        
(E)-3-(2-(2-(4-methoxybenzylidene)hydrazinyl)thiazol-4-yl)-2H-chromen-2-one
_chemical_formula_moiety         'C20 H15 N3 O3 S'
_chemical_formula_sum            'C20 H15 N3 O3 S'
_chemical_formula_weight         377.41
_chemical_melting_point          '241-242 \%C'
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'
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/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                   13.1185(7)
_cell_length_b                   20.3561(7)
_cell_length_c                   14.7486(10)
_cell_angle_alpha                90
_cell_angle_beta                 115.387(7)
_cell_angle_gamma                90
_cell_volume                     3558.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6263
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5060
_cell_measurement_theta_min      2.2720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            golden-yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.465
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33901
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.988
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2624
_reflns_number_total             6260
_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       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1842
_refine_ls_R_factor_gt           0.0878
_refine_ls_restrained_S_all      0.914
_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)+(0.1475P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2701
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N5(H5), N2(H2), C28(H28), C15(H15), C35(H35), C8(H8), C38(H38), C33(H33),
 C39(H39), C18(H18), C36(H36), C23(H23), C13(H13), C16(H16), C19(H19), C3(H3),
 C24(H24), C31(H31), C6(H6), C26(H26), C4(H4), C25(H25), C5(H5A), C11(H11)
2.b Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
S2 S 0.61044(11) 0.31497(6) 0.64303(10) 0.0662(5) Uani 1 1 d . . . . .
S1 S -0.10717(12) 0.49158(7) 0.36314(11) 0.0733(5) Uani 1 1 d . . . . .
O1 O -0.1134(3) 0.78844(16) 0.3415(2) 0.0636(9) Uani 1 1 d . . . . .
O4 O 0.6038(3) 0.61271(17) 0.6400(2) 0.0652(10) Uani 1 1 d . . . . .
O6 O 0.4795(3) -0.09352(16) 0.6078(3) 0.0784(11) Uani 1 1 d . . . . .
O3 O 0.0197(3) 0.08419(16) 0.3991(3) 0.0804(11) Uani 1 1 d . . . . .
N1 N 0.0518(3) 0.57087(19) 0.3720(3) 0.0567(11) Uani 1 1 d . . . . .
N3 N 0.0638(4) 0.3963(2) 0.3904(3) 0.0619(11) Uani 1 1 d . . . . .
N4 N 0.4466(3) 0.39325(19) 0.6236(3) 0.0572(11) Uani 1 1 d . . . . .
N6 N 0.4447(3) 0.21936(19) 0.6244(3) 0.0602(11) Uani 1 1 d . . . . .
O5 O 0.7126(3) 0.52637(17) 0.6598(3) 0.0918(13) Uani 1 1 d . . . . .
N5 N 0.4050(3) 0.28152(19) 0.6243(3) 0.0707(12) Uani 1 1 d . . . . .
H5 H 0.338922 0.288429 0.621166 0.085 Uiso 1 1 calc R . . . .
O2 O -0.2209(3) 0.70314(17) 0.3238(3) 0.0851(12) Uani 1 1 d . . . . .
N2 N 0.1009(4) 0.4590(2) 0.3883(3) 0.0717(13) Uani 1 1 d . . . . .
H2 H 0.168281 0.466496 0.395003 0.086 Uiso 1 1 calc R . . . .
C32 C 0.4746(4) 0.3312(3) 0.6292(3) 0.0572(13) Uani 1 1 d . . . . .
C30 C 0.5366(4) 0.4319(2) 0.6302(3) 0.0514(12) Uani 1 1 d . . . . .
C37 C 0.4644(4) -0.0287(2) 0.6166(3) 0.0555(13) Uani 1 1 d . . . . .
C17 C 0.0397(4) 0.1501(3) 0.3973(3) 0.0576(13) Uani 1 1 d . . . . .
C34 C 0.4108(4) 0.1032(2) 0.6261(3) 0.0529(12) Uani 1 1 d . . . . .
C14 C 0.0989(4) 0.2812(2) 0.3988(3) 0.0581(13) Uani 1 1 d . . . . .
C10 C -0.0416(4) 0.6084(2) 0.3599(3) 0.0572(13) Uani 1 1 d . . . . .
C28 C 0.4220(4) 0.5322(2) 0.6088(3) 0.0546(13) Uani 1 1 d . . . . .
H28 H 0.359927 0.505634 0.597333 0.065 Uiso 1 1 calc R . . . .
C27 C 0.4081(4) 0.6019(2) 0.6078(3) 0.0515(12) Uani 1 1 d . . . . .
C22 C 0.5020(4) 0.6408(2) 0.6255(3) 0.0566(13) Uani 1 1 d . . . . .
C7 C 0.0802(4) 0.7788(2) 0.3703(3) 0.0592(13) Uani 1 1 d . . . . .
C29 C 0.5214(4) 0.5031(2) 0.6258(3) 0.0524(12) Uani 1 1 d . . . . .
C12 C 0.0265(4) 0.5090(3) 0.3752(4) 0.0647(15) Uani 1 1 d . . . . .
C15 C -0.0064(4) 0.2643(2) 0.3903(4) 0.0651(14) Uani 1 1 d . . . . .
H15 H -0.058166 0.296959 0.384965 0.078 Uiso 1 1 calc R . . . .
C2 C -0.0113(5) 0.8179(2) 0.3554(4) 0.0608(14) Uani 1 1 d . . . . .
C35 C 0.5181(4) 0.0842(2) 0.6407(3) 0.0621(14) Uani 1 1 d . . . . .
H35 H 0.573228 0.116226 0.654125 0.075 Uiso 1 1 calc R . . . .
C8 C 0.0672(4) 0.7099(2) 0.3701(3) 0.0582(13) Uani 1 1 d . . . . .
H8 H 0.128860 0.683685 0.379184 0.070 Uiso 1 1 calc R . . . .
C38 C 0.3579(4) -0.0114(2) 0.6045(4) 0.0674(14) Uani 1 1 d . . . . .
H38 H 0.303703 -0.043750 0.593015 0.081 Uiso 1 1 calc R . . . .
C33 C 0.3798(4) 0.1718(2) 0.6274(3) 0.0617(14) Uani 1 1 d . . . . .
H33 H 0.312141 0.181844 0.630366 0.074 Uiso 1 1 calc R . . . .
C39 C 0.3310(4) 0.0537(2) 0.6094(3) 0.0611(13) Uani 1 1 d . . . . .
H39 H 0.258870 0.064664 0.601518 0.073 Uiso 1 1 calc R . . . .
C9 C -0.0300(4) 0.6802(2) 0.3574(3) 0.0551(13) Uani 1 1 d . . . . .
C18 C 0.1445(4) 0.1656(3) 0.4049(4) 0.0679(14) Uani 1 1 d . . . . .
H18 H 0.195545 0.132528 0.409632 0.081 Uiso 1 1 calc R . . . .
C36 C 0.5457(4) 0.0193(2) 0.6361(3) 0.0624(14) Uani 1 1 d . . . . .
H36 H 0.618373 0.007949 0.645981 0.075 Uiso 1 1 calc R . . . .
C23 C 0.5003(5) 0.7078(3) 0.6291(4) 0.0698(15) Uani 1 1 d . . . . .
H23 H 0.564424 0.732089 0.639569 0.084 Uiso 1 1 calc R . . . .
C21 C 0.6193(4) 0.5454(3) 0.6438(4) 0.0627(14) Uani 1 1 d . . . . .
C13 C 0.1320(5) 0.3509(2) 0.3986(4) 0.0681(15) Uani 1 1 d . . . . .
H13 H 0.203784 0.361026 0.404688 0.082 Uiso 1 1 calc R . . . .
C1 C -0.1266(4) 0.7221(2) 0.3409(4) 0.0607(14) Uani 1 1 d . . . . .
C16 C -0.0360(4) 0.1984(3) 0.3896(4) 0.0673(14) Uani 1 1 d . . . . .
H16 H -0.107303 0.187306 0.383877 0.081 Uiso 1 1 calc R . . . .
C19 C 0.1739(4) 0.2309(3) 0.4057(3) 0.0663(14) Uani 1 1 d . . . . .
H19 H 0.245138 0.241449 0.410844 0.080 Uiso 1 1 calc R . . . .
C3 C -0.0105(5) 0.8852(3) 0.3544(4) 0.0728(16) Uani 1 1 d . . . . .
H3 H -0.074828 0.909099 0.344731 0.087 Uiso 1 1 calc R . . . .
C24 C 0.4034(5) 0.7384(2) 0.6171(4) 0.0733(16) Uani 1 1 d . . . . .
H24 H 0.401196 0.783881 0.621407 0.088 Uiso 1 1 calc R . . . .
C31 C 0.6298(4) 0.3974(2) 0.6407(3) 0.0597(13) Uani 1 1 d . . . . .
H31 H 0.696432 0.416634 0.645974 0.072 Uiso 1 1 calc R . . . .
C6 C 0.1788(5) 0.8124(3) 0.3848(4) 0.0713(15) Uani 1 1 d . . . . .
H6 H 0.243498 0.788585 0.395389 0.086 Uiso 1 1 calc R . . . .
C26 C 0.3094(4) 0.6339(3) 0.5942(4) 0.0710(15) Uani 1 1 d . . . . .
H26 H 0.244481 0.609972 0.582306 0.085 Uiso 1 1 calc R . . . .
C4 C 0.0873(5) 0.9163(3) 0.3680(4) 0.0764(16) Uani 1 1 d . . . . .
H4 H 0.090054 0.961908 0.366725 0.092 Uiso 1 1 calc R . . . .
C25 C 0.3083(5) 0.7017(3) 0.5985(4) 0.0768(16) Uani 1 1 d . . . . .
H25 H 0.241714 0.723087 0.588685 0.092 Uiso 1 1 calc R . . . .
C5 C 0.1823(5) 0.8797(3) 0.3837(4) 0.0788(17) Uani 1 1 d . . . . .
H5A H 0.249000 0.900893 0.393536 0.095 Uiso 1 1 calc R . . . .
C11 C -0.1318(4) 0.5742(2) 0.3554(3) 0.0683(15) Uani 1 1 d . . . . .
H11 H -0.199005 0.593281 0.348945 0.082 Uiso 1 1 calc R . . . .
C40 C 0.5895(5) -0.1142(3) 0.6216(4) 0.0893(19) Uani 1 1 d . . . . .
H40A H 0.611693 -0.089896 0.577182 0.134 Uiso 1 1 calc GR . . . .
H40B H 0.588014 -0.160266 0.606920 0.134 Uiso 1 1 calc GR . . . .
H40C H 0.642571 -0.106403 0.689771 0.134 Uiso 1 1 calc GR . . . .
C20 C -0.0933(5) 0.0640(3) 0.3742(4) 0.103(2) Uani 1 1 d . . . . .
H20A H -0.140313 0.074443 0.305284 0.154 Uiso 1 1 calc GR . . . .
H20B H -0.120681 0.086397 0.416584 0.154 Uiso 1 1 calc GR . . . .
H20C H -0.094845 0.017410 0.383998 0.154 Uiso 1 1 calc GR . . . .


_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
S2 C32 1.737(5) . ?
S2 C31 1.699(4) . ?
S1 C12 1.722(5) . ?
S1 C11 1.707(5) . ?
O1 C2 1.401(6) . ?
O1 C1 1.361(5) . ?
O4 C22 1.383(5) . ?
O4 C21 1.382(5) . ?
O6 C37 1.349(5) . ?
O6 C40 1.432(5) . ?
O3 C17 1.369(5) . ?
O3 C20 1.427(6) . ?
N1 C10 1.390(5) . ?
N1 C12 1.309(6) . ?
N3 N2 1.371(5) . ?
N3 C13 1.256(6) . ?
N4 C32 1.308(5) . ?
N4 C30 1.387(5) . ?
N6 N5 1.368(5) . ?
N6 C33 1.303(5) . ?
O5 C21 1.207(5) . ?
N5 H5 0.8600 . ?
N5 C32 1.343(6) . ?
O2 C1 1.215(5) . ?
N2 H2 0.8600 . ?
N2 C12 1.365(6) . ?
C30 C29 1.460(6) . ?
C30 C31 1.361(6) . ?
C37 C38 1.376(6) . ?
C37 C36 1.383(6) . ?
C17 C18 1.368(6) . ?
C17 C16 1.367(6) . ?
C34 C35 1.384(6) . ?
C34 C33 1.457(6) . ?
C34 C39 1.396(6) . ?
C14 C15 1.376(6) . ?
C14 C13 1.484(6) . ?
C14 C19 1.393(6) . ?
C10 C9 1.471(6) . ?
C10 C11 1.350(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.429(6) . ?
C28 C29 1.354(6) . ?
C27 C22 1.392(6) . ?
C27 C26 1.385(6) . ?
C22 C23 1.365(6) . ?
C7 C2 1.377(6) . ?
C7 C8 1.412(6) . ?
C7 C6 1.396(6) . ?
C29 C21 1.473(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.395(6) . ?
C2 C3 1.370(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.379(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.351(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.380(6) . ?
C33 H33 0.9300 . ?
C39 H39 0.9300 . ?
C9 C1 1.459(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.383(6) . ?
C36 H36 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.357(6) . ?
C13 H13 0.9300 . ?
C16 H16 0.9300 . ?
C19 H19 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.366(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(7) . ?
C31 H31 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.371(6) . ?
C26 H26 0.9300 . ?
C26 C25 1.382(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(7) . ?
C25 H25 0.9300 . ?
C5 H5A 0.9300 . ?
C11 H11 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
C31 S2 C32 88.0(2) . . ?
C11 S1 C12 87.7(3) . . ?
C1 O1 C2 122.5(4) . . ?
C21 O4 C22 122.2(4) . . ?
C37 O6 C40 117.1(4) . . ?
C17 O3 C20 117.6(4) . . ?
C12 N1 C10 108.1(4) . . ?
C13 N3 N2 116.2(4) . . ?
C32 N4 C30 109.7(4) . . ?
C33 N6 N5 115.7(4) . . ?
N6 N5 H5 121.7 . . ?
C32 N5 N6 116.5(4) . . ?
C32 N5 H5 121.7 . . ?
N3 N2 H2 121.4 . . ?
C12 N2 N3 117.2(4) . . ?
C12 N2 H2 121.4 . . ?
N4 C32 S2 115.9(4) . . ?
N4 C32 N5 123.9(4) . . ?
N5 C32 S2 120.2(4) . . ?
N4 C30 C29 117.7(4) . . ?
C31 C30 N4 114.2(4) . . ?
C31 C30 C29 128.1(4) . . ?
O6 C37 C38 114.9(4) . . ?
O6 C37 C36 125.4(5) . . ?
C38 C37 C36 119.7(5) . . ?
C18 C17 O3 114.7(5) . . ?
C16 C17 O3 124.6(5) . . ?
C16 C17 C18 120.7(5) . . ?
C35 C34 C33 122.4(4) . . ?
C35 C34 C39 117.5(4) . . ?
C39 C34 C33 120.1(4) . . ?
C15 C14 C13 121.5(4) . . ?
C15 C14 C19 118.2(5) . . ?
C19 C14 C13 120.3(5) . . ?
N1 C10 C9 117.0(4) . . ?
C11 C10 N1 115.4(5) . . ?
C11 C10 C9 127.5(5) . . ?
C27 C28 H28 118.5 . . ?
C29 C28 H28 118.5 . . ?
C29 C28 C27 123.0(4) . . ?
C22 C27 C28 117.7(4) . . ?
C26 C27 C28 125.1(4) . . ?
C26 C27 C22 117.1(5) . . ?
O4 C22 C27 120.8(4) . . ?
C23 C22 O4 116.0(5) . . ?
C23 C22 C27 123.2(5) . . ?
C2 C7 C8 118.5(5) . . ?
C2 C7 C6 115.4(5) . . ?
C6 C7 C8 126.1(5) . . ?
C30 C29 C21 118.7(4) . . ?
C28 C29 C30 123.0(4) . . ?
C28 C29 C21 118.3(4) . . ?
N1 C12 S1 117.2(4) . . ?
N1 C12 N2 123.1(5) . . ?
N2 C12 S1 119.7(4) . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.5(5) . . ?
C16 C15 H15 119.8 . . ?
C7 C2 O1 119.3(5) . . ?
C3 C2 O1 116.0(5) . . ?
C3 C2 C7 124.7(5) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 C34 122.0(5) . . ?
C36 C35 H35 119.0 . . ?
C7 C8 H8 118.3 . . ?
C9 C8 C7 123.5(5) . . ?
C9 C8 H8 118.3 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(5) . . ?
C39 C38 H38 119.8 . . ?
N6 C33 C34 121.5(4) . . ?
N6 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C34 C39 H39 119.6 . . ?
C38 C39 C34 120.8(4) . . ?
C38 C39 H39 119.6 . . ?
C8 C9 C10 122.9(4) . . ?
C8 C9 C1 117.5(5) . . ?
C1 C9 C10 119.6(4) . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.3(5) . . ?
C19 C18 H18 120.4 . . ?
C37 C36 H36 120.3 . . ?
C35 C36 C37 119.4(5) . . ?
C35 C36 H36 120.3 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.9(5) . . ?
C24 C23 H23 120.6 . . ?
O4 C21 C29 118.0(4) . . ?
O5 C21 O4 116.5(4) . . ?
O5 C21 C29 125.5(5) . . ?
N3 C13 C14 120.4(5) . . ?
N3 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
O1 C1 C9 118.8(4) . . ?
O2 C1 O1 115.6(4) . . ?
O2 C1 C9 125.6(5) . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C14 C19 H19 119.3 . . ?
C18 C19 C14 121.4(5) . . ?
C18 C19 H19 119.3 . . ?
C2 C3 H3 120.9 . . ?
C4 C3 C2 118.2(5) . . ?
C4 C3 H3 120.9 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(5) . . ?
C25 C24 H24 120.1 . . ?
S2 C31 H31 123.9 . . ?
C30 C31 S2 112.2(4) . . ?
C30 C31 H31 123.9 . . ?
C7 C6 H6 119.3 . . ?
C5 C6 C7 121.3(5) . . ?
C5 C6 H6 119.3 . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.4(5) . . ?
C25 C26 H26 120.3 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
C24 C25 C26 121.6(5) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C6 C5 C4 120.6(5) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
S1 C11 H11 124.2 . . ?
C10 C11 S1 111.6(4) . . ?
C10 C11 H11 124.2 . . ?
O6 C40 H40A 109.5 . . ?
O6 C40 H40B 109.5 . . ?
O6 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol and few drops of DMSO'
_exptl_crystal_preparation       Luminescent
