# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_BT2O3Cz
_database_code_depnum_ccdc_archive 'CCDC 1969742'
loop_
_audit_author_name
_audit_author_address
'Debasish Barman'
;IIT Guwahati
India
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2022-07-04 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            'C35 H25 N3 O S2'
_chemical_formula_weight         567.70

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'
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'
H H 0.0000 0.0000 '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                   5.737(5)
_cell_length_b                   19.159(18)
_cell_length_c                   24.68(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.66(3)
_cell_angle_gamma                90
_cell_volume                     2694(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    393
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      12.43

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.234
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94738
_diffrn_reflns_av_unetI/netI     0.2070
_diffrn_reflns_av_R_equivalents  0.5026
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.349
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4760
_reflns_number_gt                1951
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.0500P] 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         4760
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2167
_refine_ls_R_factor_gt           0.0850
_refine_ls_wR_factor_ref         0.2065
_refine_ls_wR_factor_gt          0.1507
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_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
S2 S -0.2240(3) 0.04554(8) -0.09903(6) 0.0599(5) Uani 1 1 d . . . . .
S1 S -0.6245(3) 0.28950(8) -0.11640(6) 0.0636(6) Uani 1 1 d . . . . .
O1 O 0.3069(7) 0.27387(19) 0.05746(16) 0.0597(11) Uani 1 1 d . . . . .
N2 N -0.4666(8) 0.3745(2) -0.03915(18) 0.0520(13) Uani 1 1 d . . . . .
N1 N 0.1872(9) 0.0503(3) -0.04411(18) 0.0527(13) Uani 1 1 d . . . . .
N3 N 0.4717(9) 0.3578(3) 0.20151(18) 0.0547(14) Uani 1 1 d . . . . .
C6 C 0.1597(11) -0.0157(3) -0.0662(2) 0.0474(15) Uani 1 1 d . . . . .
C10 C -0.2286(10) 0.2692(3) -0.0411(2) 0.0483(15) Uani 1 1 d . . . . .
C20 C -0.6691(10) 0.4043(3) -0.0660(2) 0.0464(15) Uani 1 1 d . . . . .
C8 C -0.0213(10) 0.1594(3) -0.0403(2) 0.0479(15) Uani 1 1 d . . . . .
C11 C -0.0572(11) 0.2948(3) -0.0016(2) 0.0515(16) Uani 1 1 d . . . . .
H11 H -0.0689 0.3401 0.0113 0.062 Uiso 1 1 calc R U . . .
C9 C -0.2101(11) 0.2015(3) -0.0596(2) 0.0539(16) Uani 1 1 d . . . . .
H9 H -0.3263 0.1838 -0.0853 0.065 Uiso 1 1 calc R U . . .
C13 C 0.1501(10) 0.1868(3) -0.0017(2) 0.0447(15) Uani 1 1 d . . . . .
H13 H 0.2805 0.1600 0.0107 0.054 Uiso 1 1 calc R U . . .
C3 C 0.0670(12) -0.1445(3) -0.1143(2) 0.0584(17) Uani 1 1 d . . . . .
H3 H 0.0382 -0.1881 -0.1303 0.070 Uiso 1 1 calc R U . . .
C12 C 0.1288(11) 0.2537(3) 0.0185(2) 0.0513(16) Uani 1 1 d . . . . .
C29 C 0.1894(12) 0.3673(3) 0.2587(2) 0.0555(17) Uani 1 1 d . . . . .
C4 C -0.0995(11) -0.0941(3) -0.1217(2) 0.0572(17) Uani 1 1 d . . . . .
H4 H -0.2421 -0.1028 -0.1426 0.069 Uiso 1 1 calc R U . . .
C15 C -0.7794(11) 0.3652(3) -0.1092(2) 0.0530(16) Uani 1 1 d . . . . .
C7 C 0.0029(11) 0.0868(3) -0.0582(2) 0.0500(16) Uani 1 1 d . . . . .
C35 C 0.4788(11) 0.4257(4) 0.2208(2) 0.0530(16) Uani 1 1 d . . . . .
C17 C -1.0829(11) 0.4507(4) -0.1230(3) 0.0653(18) Uani 1 1 d . . . . .
H17 H -1.2227 0.4668 -0.1417 0.078 Uiso 1 1 calc R U . . .
C34 C 0.6223(11) 0.4801(4) 0.2110(2) 0.0608(18) Uani 1 1 d . . . . .
H34 H 0.7400 0.4745 0.1884 0.073 Uiso 1 1 calc R U . . .
C22 C 0.5445(11) 0.3623(3) 0.1047(2) 0.0578(17) Uani 1 1 d . . . . .
H22A H 0.5552 0.4126 0.1082 0.069 Uiso 1 1 calc R U . . .
H22B H 0.6599 0.3478 0.0812 0.069 Uiso 1 1 calc R U . . .
C28 C 0.0064(12) 0.3416(4) 0.2859(2) 0.0676(19) Uani 1 1 d . . . . .
H28 H -0.0695 0.3703 0.3087 0.081 Uiso 1 1 calc R U . . .
C2 C 0.2756(12) -0.1320(3) -0.0837(2) 0.0583(17) Uani 1 1 d . . . . .
H2 H 0.3874 -0.1673 -0.0795 0.070 Uiso 1 1 calc R U . . .
C14 C -0.4279(10) 0.3146(3) -0.0606(2) 0.0464(15) Uani 1 1 d . . . . .
C5 C -0.0547(11) -0.0294(3) -0.0978(2) 0.0493(15) Uani 1 1 d . . . . .
C24 C 0.2993(12) 0.3215(4) 0.2242(2) 0.0542(16) Uani 1 1 d . . . . .
C1 C 0.3259(11) -0.0689(3) -0.0589(2) 0.0582(17) Uani 1 1 d . . . . .
H1 H 0.4685 -0.0617 -0.0376 0.070 Uiso 1 1 calc R U . . .
C23 C 0.6128(10) 0.3306(3) 0.1609(2) 0.0626(18) Uani 1 1 d . . . . .
H23A H 0.5940 0.2803 0.1587 0.075 Uiso 1 1 calc R U . . .
H23B H 0.7770 0.3404 0.1725 0.075 Uiso 1 1 calc R U . . .
C16 C -0.9878(12) 0.3882(3) -0.1376(2) 0.0628(18) Uani 1 1 d . . . . .
H16 H -1.0625 0.3619 -0.1662 0.075 Uiso 1 1 calc R U . . .
C30 C 0.3023(11) 0.4337(4) 0.2558(2) 0.0569(17) Uani 1 1 d . . . . .
C25 C 0.2315(12) 0.2525(4) 0.2177(3) 0.0607(18) Uani 1 1 d . . . . .
H25 H 0.3051 0.2225 0.1954 0.073 Uiso 1 1 calc R U . . .
C21 C 0.3073(11) 0.3447(3) 0.0769(2) 0.0610(18) Uani 1 1 d . . . . .
H21A H 0.1911 0.3500 0.1022 0.073 Uiso 1 1 calc R U . . .
H21B H 0.2672 0.3763 0.0465 0.073 Uiso 1 1 calc R U . . .
C18 C -0.9679(12) 0.4892(3) -0.0802(3) 0.0635(18) Uani 1 1 d . . . . .
H18 H -1.0319 0.5317 -0.0713 0.076 Uiso 1 1 calc R U . . .
C19 C -0.7659(12) 0.4673(3) -0.0510(2) 0.0615(18) Uani 1 1 d . . . . .
H19 H -0.6943 0.4935 -0.0219 0.074 Uiso 1 1 calc R U . . .
C27 C -0.0583(12) 0.2731(4) 0.2783(3) 0.075(2) Uani 1 1 d . . . . .
H27 H -0.1806 0.2555 0.2959 0.090 Uiso 1 1 calc R U . . .
C31 C 0.2742(12) 0.4987(4) 0.2793(2) 0.0666(19) Uani 1 1 d . . . . .
H31 H 0.1590 0.5053 0.3024 0.080 Uiso 1 1 calc R U . . .
C32 C 0.4155(14) 0.5523(4) 0.2684(3) 0.074(2) Uani 1 1 d . . . . .
H32 H 0.3944 0.5958 0.2838 0.088 Uiso 1 1 calc R U . . .
C26 C 0.0531(13) 0.2298(3) 0.2452(3) 0.070(2) Uani 1 1 d . . . . .
H26 H 0.0053 0.1835 0.2414 0.084 Uiso 1 1 calc R U . . .
C33 C 0.5887(13) 0.5436(4) 0.2354(3) 0.076(2) Uani 1 1 d . . . . .
H33 H 0.6853 0.5810 0.2292 0.092 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
S2 C5 1.731(6) . ?
S2 C7 1.741(6) . ?
S1 C15 1.721(6) . ?
S1 C14 1.744(6) . ?
O1 C12 1.375(6) . ?
O1 C21 1.440(6) . ?
N2 C14 1.294(6) . ?
N2 C20 1.391(7) . ?
N1 C7 1.282(6) . ?
N1 C6 1.377(7) . ?
N3 C24 1.380(7) . ?
N3 C35 1.384(7) . ?
N3 C23 1.455(7) . ?
C6 C1 1.394(7) . ?
C6 C5 1.403(7) . ?
C10 C9 1.383(7) . ?
C10 C11 1.392(7) . ?
C10 C14 1.471(7) . ?
C20 C15 1.393(7) . ?
C20 C19 1.397(7) . ?
C8 C9 1.390(7) . ?
C8 C13 1.391(7) . ?
C8 C7 1.470(8) . ?
C11 C12 1.372(7) . ?
C11 H11 0.9300 . ?
C9 H9 0.9300 . ?
C13 C12 1.385(7) . ?
C13 H13 0.9300 . ?
C3 C4 1.357(7) . ?
C3 C2 1.360(7) . ?
C3 H3 0.9300 . ?
C29 C28 1.400(8) . ?
C29 C24 1.422(8) . ?
C29 C30 1.433(8) . ?
C4 C5 1.384(7) . ?
C4 H4 0.9300 . ?
C15 C16 1.386(8) . ?
C35 C34 1.368(8) . ?
C35 C30 1.414(8) . ?
C17 C16 1.380(8) . ?
C17 C18 1.391(8) . ?
C17 H17 0.9300 . ?
C34 C33 1.379(8) . ?
C34 H34 0.9300 . ?
C22 C21 1.490(7) . ?
C22 C23 1.523(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C28 C27 1.371(8) . ?
C28 H28 0.9300 . ?
C2 C1 1.370(7) . ?
C2 H2 0.9300 . ?
C24 C25 1.382(8) . ?
C1 H1 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C16 H16 0.9300 . ?
C30 C31 1.390(8) . ?
C25 C26 1.362(8) . ?
C25 H25 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C18 C19 1.359(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C27 C26 1.372(9) . ?
C27 H27 0.9300 . ?
C31 C32 1.354(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.367(9) . ?
C32 H32 0.9300 . ?
C26 H26 0.9300 . ?
C33 H33 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 S2 C7 89.2(3) . . ?
C15 S1 C14 88.9(3) . . ?
C12 O1 C21 118.1(4) . . ?
C14 N2 C20 110.0(5) . . ?
C7 N1 C6 109.9(5) . . ?
C24 N3 C35 109.2(5) . . ?
C24 N3 C23 125.4(5) . . ?
C35 N3 C23 125.2(6) . . ?
N1 C6 C1 125.1(6) . . ?
N1 C6 C5 116.4(6) . . ?
C1 C6 C5 118.5(5) . . ?
C9 C10 C11 119.1(5) . . ?
C9 C10 C14 122.2(6) . . ?
C11 C10 C14 118.7(5) . . ?
N2 C20 C15 115.1(5) . . ?
N2 C20 C19 124.3(6) . . ?
C15 C20 C19 120.5(6) . . ?
C9 C8 C13 118.4(5) . . ?
C9 C8 C7 122.9(5) . . ?
C13 C8 C7 118.7(6) . . ?
C12 C11 C10 120.5(5) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C10 C9 C8 121.3(5) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C12 C13 C8 120.8(5) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
C4 C3 C2 120.6(6) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C11 C12 O1 125.1(5) . . ?
C11 C12 C13 119.9(6) . . ?
O1 C12 C13 115.0(5) . . ?
C28 C29 C24 118.6(6) . . ?
C28 C29 C30 134.9(6) . . ?
C24 C29 C30 106.5(6) . . ?
C3 C4 C5 119.2(6) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C16 C15 C20 120.3(6) . . ?
C16 C15 S1 129.9(5) . . ?
C20 C15 S1 109.7(5) . . ?
N1 C7 C8 122.6(5) . . ?
N1 C7 S2 116.5(5) . . ?
C8 C7 S2 120.9(5) . . ?
C34 C35 N3 130.6(6) . . ?
C34 C35 C30 120.9(6) . . ?
N3 C35 C30 108.5(6) . . ?
C16 C17 C18 119.4(6) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C35 C34 C33 118.5(6) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
C21 C22 C23 117.1(5) . . ?
C21 C22 H22A 108.0 . . ?
C23 C22 H22A 108.0 . . ?
C21 C22 H22B 108.0 . . ?
C23 C22 H22B 108.0 . . ?
H22A C22 H22B 107.3 . . ?
C27 C28 C29 118.5(6) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C3 C2 C1 122.0(6) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
N2 C14 C10 123.7(5) . . ?
N2 C14 S1 116.2(4) . . ?
C10 C14 S1 120.1(5) . . ?
C4 C5 C6 120.8(5) . . ?
C4 C5 S2 131.2(5) . . ?
C6 C5 S2 108.0(4) . . ?
N3 C24 C25 129.9(6) . . ?
N3 C24 C29 108.6(6) . . ?
C25 C24 C29 121.4(6) . . ?
C2 C1 C6 118.9(6) . . ?
C2 C1 H1 120.6 . . ?
C6 C1 H1 120.6 . . ?
N3 C23 C22 112.3(5) . . ?
N3 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
N3 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C17 C16 C15 119.2(6) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C31 C30 C35 118.6(7) . . ?
C31 C30 C29 134.3(7) . . ?
C35 C30 C29 107.1(6) . . ?
C26 C25 C24 117.7(6) . . ?
C26 C25 H25 121.1 . . ?
C24 C25 H25 121.1 . . ?
O1 C21 C22 109.4(5) . . ?
O1 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
O1 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
C19 C18 C17 122.7(6) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C18 C19 C20 117.8(6) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 H19 121.1 . . ?
C28 C27 C26 121.5(7) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C32 C31 C30 119.7(7) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 121.3(7) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C25 C26 C27 122.2(7) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C32 C33 C34 121.1(7) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?

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
C7 N1 C6 C1 -179.7(5) . . . . ?
C7 N1 C6 C5 -0.5(7) . . . . ?
C14 N2 C20 C15 -1.1(7) . . . . ?
C14 N2 C20 C19 176.6(5) . . . . ?
C9 C10 C11 C12 0.7(8) . . . . ?
C14 C10 C11 C12 178.6(5) . . . . ?
C11 C10 C9 C8 -1.6(9) . . . . ?
C14 C10 C9 C8 -179.5(5) . . . . ?
C13 C8 C9 C10 0.2(8) . . . . ?
C7 C8 C9 C10 179.0(5) . . . . ?
C9 C8 C13 C12 2.3(8) . . . . ?
C7 C8 C13 C12 -176.6(5) . . . . ?
C10 C11 C12 O1 -180.0(5) . . . . ?
C10 C11 C12 C13 1.7(8) . . . . ?
C21 O1 C12 C11 -3.6(8) . . . . ?
C21 O1 C12 C13 174.7(5) . . . . ?
C8 C13 C12 C11 -3.2(8) . . . . ?
C8 C13 C12 O1 178.3(5) . . . . ?
C2 C3 C4 C5 0.1(9) . . . . ?
N2 C20 C15 C16 177.4(5) . . . . ?
C19 C20 C15 C16 -0.4(9) . . . . ?
N2 C20 C15 S1 -0.3(6) . . . . ?
C19 C20 C15 S1 -178.1(4) . . . . ?
C14 S1 C15 C16 -176.2(6) . . . . ?
C14 S1 C15 C20 1.1(4) . . . . ?
C6 N1 C7 C8 179.3(5) . . . . ?
C6 N1 C7 S2 0.5(6) . . . . ?
C9 C8 C7 N1 173.6(5) . . . . ?
C13 C8 C7 N1 -7.6(8) . . . . ?
C9 C8 C7 S2 -7.8(8) . . . . ?
C13 C8 C7 S2 171.1(4) . . . . ?
C5 S2 C7 N1 -0.3(5) . . . . ?
C5 S2 C7 C8 -179.1(5) . . . . ?
C24 N3 C35 C34 178.3(6) . . . . ?
C23 N3 C35 C34 -5.5(9) . . . . ?
C24 N3 C35 C30 -1.4(6) . . . . ?
C23 N3 C35 C30 174.8(5) . . . . ?
N3 C35 C34 C33 179.2(6) . . . . ?
C30 C35 C34 C33 -1.1(9) . . . . ?
C24 C29 C28 C27 0.3(9) . . . . ?
C30 C29 C28 C27 179.2(6) . . . . ?
C4 C3 C2 C1 0.5(9) . . . . ?
C20 N2 C14 C10 -179.3(5) . . . . ?
C20 N2 C14 S1 2.1(6) . . . . ?
C9 C10 C14 N2 170.5(5) . . . . ?
C11 C10 C14 N2 -7.3(8) . . . . ?
C9 C10 C14 S1 -10.9(7) . . . . ?
C11 C10 C14 S1 171.2(4) . . . . ?
C15 S1 C14 N2 -2.0(5) . . . . ?
C15 S1 C14 C10 179.4(5) . . . . ?
C3 C4 C5 C6 -0.1(9) . . . . ?
C3 C4 C5 S2 179.7(5) . . . . ?
N1 C6 C5 C4 -179.9(5) . . . . ?
C1 C6 C5 C4 -0.6(8) . . . . ?
N1 C6 C5 S2 0.3(6) . . . . ?
C1 C6 C5 S2 179.5(4) . . . . ?
C7 S2 C5 C4 -179.8(6) . . . . ?
C7 S2 C5 C6 0.0(4) . . . . ?
C35 N3 C24 C25 -178.8(6) . . . . ?
C23 N3 C24 C25 5.0(9) . . . . ?
C35 N3 C24 C29 0.7(6) . . . . ?
C23 N3 C24 C29 -175.5(5) . . . . ?
C28 C29 C24 N3 179.5(5) . . . . ?
C30 C29 C24 N3 0.3(6) . . . . ?
C28 C29 C24 C25 -0.9(8) . . . . ?
C30 C29 C24 C25 179.8(5) . . . . ?
C3 C2 C1 C6 -1.2(9) . . . . ?
N1 C6 C1 C2 -179.6(5) . . . . ?
C5 C6 C1 C2 1.2(8) . . . . ?
C24 N3 C23 C22 107.8(6) . . . . ?
C35 N3 C23 C22 -67.8(7) . . . . ?
C21 C22 C23 N3 -66.7(7) . . . . ?
C18 C17 C16 C15 0.1(9) . . . . ?
C20 C15 C16 C17 0.8(9) . . . . ?
S1 C15 C16 C17 177.9(5) . . . . ?
C34 C35 C30 C31 1.4(9) . . . . ?
N3 C35 C30 C31 -178.9(5) . . . . ?
C34 C35 C30 C29 -178.2(5) . . . . ?
N3 C35 C30 C29 1.5(6) . . . . ?
C28 C29 C30 C31 0.3(12) . . . . ?
C24 C29 C30 C31 179.4(6) . . . . ?
C28 C29 C30 C35 179.8(6) . . . . ?
C24 C29 C30 C35 -1.1(6) . . . . ?
N3 C24 C25 C26 -179.8(6) . . . . ?
C29 C24 C25 C26 0.7(9) . . . . ?
C12 O1 C21 C22 -162.7(5) . . . . ?
C23 C22 C21 O1 -73.9(6) . . . . ?
C16 C17 C18 C19 -1.3(10) . . . . ?
C17 C18 C19 C20 1.7(9) . . . . ?
N2 C20 C19 C18 -178.4(5) . . . . ?
C15 C20 C19 C18 -0.8(8) . . . . ?
C29 C28 C27 C26 0.6(9) . . . . ?
C35 C30 C31 C32 -0.3(9) . . . . ?
C29 C30 C31 C32 179.2(6) . . . . ?
C30 C31 C32 C33 -1.1(10) . . . . ?
C24 C25 C26 C27 0.1(10) . . . . ?
C28 C27 C26 C25 -0.8(10) . . . . ?
C31 C32 C33 C34 1.4(11) . . . . ?
C35 C34 C33 C32 -0.2(10) . . . . ?

_refine_diff_density_max         0.260
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_BT2O6Cz
_database_code_depnum_ccdc_archive 'CCDC 1969743'
loop_
_audit_author_name
_audit_author_address
'Debasish Barman'
;IIT Guwahati
India
;
_audit_update_record             
;
2019-12-03 deposited with the CCDC.	2022-07-04 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            'C38 H31 N3 O S2'
_chemical_formula_weight         609.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   40.9226(8)
_cell_length_b                   6.21340(10)
_cell_length_c                   11.8600(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3015.62(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1905
_cell_measurement_theta_min      2.273
_cell_measurement_theta_max      28.685
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.883
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18331
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.159
_diffrn_reflns_theta_max         66.297
_diffrn_reflns_theta_full        66.297
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 0.937
_reflns_number_total             4964
_reflns_number_gt                4494
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_max     0.871
_reflns_Friedel_fraction_full    0.871

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²+3.3133P] 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_abs_structure_details 
;
 Flack x determined using 1732 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4964
_refine_ls_number_parameters     397
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1278
_refine_ls_wR_factor_gt          0.1228
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_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
S36 S 0.32165(4) 0.7457(3) 0.99810(15) 0.0772(6) Uani 1 1 d . . . . .
S35 S 0.26265(5) 0.1047(4) 0.8529(2) 0.1038(9) Uani 1 1 d . . . . .
N1 N 0.48697(9) 0.9552(6) 0.0445(3) 0.0367(9) Uani 1 1 d . . . . .
O20 O 0.35437(10) 0.5376(8) 0.4779(4) 0.0676(12) Uani 1 1 d . . . . .
C14 C 0.46617(12) 1.1289(8) 0.0831(4) 0.0414(11) Uani 1 1 d . . . . .
H14A H 0.4482 1.1452 0.0306 0.050 Uiso 1 1 calc R U . . .
H14B H 0.4786 1.2617 0.0822 0.050 Uiso 1 1 calc R U . . .
C2 C 0.50558(14) 0.6540(8) -0.0436(4) 0.0457(13) Uani 1 1 d . . . . .
C1 C 0.47831(12) 0.7872(8) -0.0271(4) 0.0388(11) Uani 1 1 d . . . . .
C8 C 0.51938(12) 0.9302(8) 0.0742(4) 0.0381(11) Uani 1 1 d . . . . .
C7 C 0.53838(11) 1.0573(8) 0.1454(4) 0.0422(11) Uani 1 1 d . . . . .
H7 H 0.5299 1.1809 0.1786 0.051 Uiso 1 1 calc R U . . .
N2 N 0.28041(12) -0.0347(11) 0.6470(7) 0.0798(19) Uani 1 1 d . . . . .
N3 N 0.36112(11) 0.9398(10) 0.8583(4) 0.0683(16) Uani 1 1 d . . . . .
C17 C 0.41342(13) 0.8979(10) 0.3273(4) 0.0499(13) Uani 1 1 d . . . . .
H17A H 0.4020 1.0325 0.3396 0.060 Uiso 1 1 calc R U . . .
H17B H 0.4304 0.8867 0.3842 0.060 Uiso 1 1 calc R U . . .
C16 C 0.42940(12) 0.9041(9) 0.2115(4) 0.0433(12) Uani 1 1 d . . . . .
H16A H 0.4415 0.7720 0.1993 0.052 Uiso 1 1 calc R U . . .
H16B H 0.4126 0.9136 0.1539 0.052 Uiso 1 1 calc R U . . .
C13 C 0.44825(15) 0.7432(9) -0.0776(4) 0.0514(14) Uani 1 1 d . . . . .
H13 H 0.4301 0.8292 -0.0640 0.062 Uiso 1 1 calc R U . . .
C15 C 0.45236(12) 1.0952(9) 0.2010(4) 0.0448(12) Uani 1 1 d . . . . .
H15A H 0.4704 1.0757 0.2532 0.054 Uiso 1 1 calc R U . . .
H15B H 0.4407 1.2243 0.2234 0.054 Uiso 1 1 calc R U . . .
C3 C 0.53196(13) 0.7416(8) 0.0225(4) 0.0458(12) Uani 1 1 d . . . . .
C6 C 0.57016(13) 0.9938(11) 0.1650(5) 0.0565(15) Uani 1 1 d . . . . .
H6 H 0.5833 1.0760 0.2121 0.068 Uiso 1 1 calc R U . . .
C18 C 0.38946(14) 0.7127(10) 0.3429(5) 0.0558(15) Uani 1 1 d . . . . .
H18A H 0.3724 0.7217 0.2865 0.067 Uiso 1 1 calc R U . . .
H18B H 0.4008 0.5767 0.3333 0.067 Uiso 1 1 calc R U . . .
C19 C 0.37445(14) 0.7231(11) 0.4602(5) 0.0588(16) Uani 1 1 d . . . . .
H19A H 0.3916 0.7278 0.5166 0.071 Uiso 1 1 calc R U . . .
H19B H 0.3614 0.8526 0.4674 0.071 Uiso 1 1 calc R U . . .
C39 C 0.36167(14) 1.0561(13) 0.9588(6) 0.069(2) Uani 1 1 d . . . . .
C10 C 0.50287(19) 0.4751(9) -0.1153(5) 0.0617(17) Uani 1 1 d . . . . .
H10 H 0.5207 0.3856 -0.1280 0.074 Uiso 1 1 calc R U . . .
C25 C 0.34194(14) 0.5151(13) 0.5848(6) 0.069(2) Uani 1 1 d . . . . .
C23 C 0.33478(14) 0.6211(12) 0.7775(6) 0.067(2) Uani 1 1 d . . . . .
C12 C 0.44649(18) 0.5680(10) -0.1483(5) 0.0656(18) Uani 1 1 d . . . . .
H12 H 0.4269 0.5377 -0.1848 0.079 Uiso 1 1 calc R U . . .
C44 C 0.34192(13) 0.9778(12) 1.0449(6) 0.0656(19) Uani 1 1 d . . . . .
C37 C 0.34139(14) 0.7748(12) 0.8681(5) 0.0651(19) Uani 1 1 d . . . . .
C24 C 0.34808(14) 0.6587(13) 0.6709(5) 0.0657(19) Uani 1 1 d . . . . .
H24 H 0.3610 0.7796 0.6581 0.079 Uiso 1 1 calc R U . . .
C34 C 0.24419(17) -0.1257(14) 0.8038(8) 0.093(3) Uani 1 1 d . . . . .
C5 C 0.58302(15) 0.8064(12) 0.1149(5) 0.0654(18) Uani 1 1 d . . . . .
H5 H 0.6045 0.7656 0.1298 0.078 Uiso 1 1 calc R U . . .
C40 C 0.38034(14) 1.2414(14) 0.9771(6) 0.078(2) Uani 1 1 d . . . . .
H40 H 0.3935 1.2969 0.9203 0.093 Uiso 1 1 calc R U . . .
C4 C 0.56407(15) 0.6837(11) 0.0441(5) 0.0605(16) Uani 1 1 d . . . . .
H4 H 0.5728 0.5612 0.0106 0.073 Uiso 1 1 calc R U . . .
C43 C 0.34010(16) 1.0749(15) 1.1487(6) 0.082(3) Uani 1 1 d . . . . .
H43 H 0.3268 1.0198 1.2054 0.098 Uiso 1 1 calc R U . . .
C11 C 0.4733(2) 0.4350(10) -0.1664(5) 0.071(2) Uani 1 1 d . . . . .
H11 H 0.4713 0.3168 -0.2140 0.085 Uiso 1 1 calc R U . . .
C22 C 0.31495(15) 0.4427(14) 0.7958(7) 0.079(3) Uani 1 1 d . . . . .
H22 H 0.3062 0.4177 0.8669 0.095 Uiso 1 1 calc R U . . .
C21 C 0.30822(15) 0.3024(13) 0.7082(8) 0.079(2) Uani 1 1 d . . . . .
C41 C 0.37883(16) 1.3393(15) 1.0800(7) 0.081(2) Uani 1 1 d . . . . .
H41 H 0.3913 1.4617 1.0931 0.098 Uiso 1 1 calc R U . . .
C27 C 0.28538(16) 0.1164(16) 0.7239(8) 0.093(3) Uani 1 1 d . . . . .
C42 C 0.35896(16) 1.2599(15) 1.1658(6) 0.080(2) Uani 1 1 d . . . . .
H42 H 0.3582 1.3303 1.2350 0.096 Uiso 1 1 calc R U . . .
C32 C 0.21030(18) -0.429(2) 0.8007(9) 0.108(4) Uani 1 1 d . . . . .
H32 H 0.1943 -0.5150 0.8337 0.129 Uiso 1 1 calc R U . . .
C33 C 0.2202(2) -0.2499(17) 0.8575(10) 0.105(4) Uani 1 1 d . . . . .
H33 H 0.2116 -0.2125 0.9274 0.125 Uiso 1 1 calc R U . . .
C29 C 0.25677(15) -0.1761(14) 0.6970(8) 0.087(3) Uani 1 1 d . . . . .
C26 C 0.32180(15) 0.3352(12) 0.6010(7) 0.073(2) Uani 1 1 d . . . . .
H26 H 0.3176 0.2401 0.5422 0.088 Uiso 1 1 calc R U . . .
C30 C 0.24619(16) -0.3643(15) 0.6421(8) 0.095(3) Uani 1 1 d . . . . .
H30 H 0.2546 -0.4027 0.5721 0.114 Uiso 1 1 calc R U . . .
C31 C 0.22283(16) -0.4917(16) 0.6953(8) 0.104(3) Uani 1 1 d . . . . .
H31 H 0.2155 -0.6177 0.6612 0.125 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
S36 C37 1.750(6) . ?
S36 C44 1.754(8) . ?
S35 C34 1.721(10) . ?
S35 C27 1.792(8) . ?
N1 C8 1.381(6) . ?
N1 C1 1.391(6) . ?
N1 C14 1.449(6) . ?
O20 C25 1.374(8) . ?
O20 C19 1.431(8) . ?
C14 C15 1.523(7) . ?
C2 C1 1.403(7) . ?
C2 C10 1.404(8) . ?
C2 C3 1.441(8) . ?
C1 C13 1.395(8) . ?
C8 C7 1.393(7) . ?
C8 C3 1.419(7) . ?
C7 C6 1.379(7) . ?
N2 C27 1.324(12) . ?
N2 C29 1.435(9) . ?
N3 C37 1.310(9) . ?
N3 C39 1.394(10) . ?
C17 C16 1.522(7) . ?
C17 C18 1.523(8) . ?
C16 C15 1.519(7) . ?
C13 C12 1.376(8) . ?
C3 C4 1.386(8) . ?
C6 C5 1.409(9) . ?
C18 C19 1.522(8) . ?
C39 C44 1.391(8) . ?
C39 C40 1.399(11) . ?
C10 C11 1.375(10) . ?
C25 C24 1.380(10) . ?
C25 C26 1.402(10) . ?
C23 C22 1.390(11) . ?
C23 C24 1.395(8) . ?
C23 C37 1.463(11) . ?
C12 C11 1.391(10) . ?
C44 C43 1.372(11) . ?
C34 C33 1.402(11) . ?
C34 C29 1.403(12) . ?
C5 C4 1.374(9) . ?
C40 C41 1.365(12) . ?
C43 C42 1.399(12) . ?
C22 C21 1.384(12) . ?
C21 C26 1.402(10) . ?
C21 C27 1.498(12) . ?
C41 C42 1.393(10) . ?
C32 C33 1.362(14) . ?
C32 C31 1.407(14) . ?
C29 C30 1.406(13) . ?
C30 C31 1.392(10) . ?

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
C37 S36 C44 88.6(3) . . ?
C34 S35 C27 88.4(5) . . ?
C8 N1 C1 108.4(4) . . ?
C8 N1 C14 124.5(4) . . ?
C1 N1 C14 127.0(4) . . ?
C25 O20 C19 115.5(6) . . ?
N1 C14 C15 114.0(4) . . ?
C1 C2 C10 119.2(6) . . ?
C1 C2 C3 107.3(4) . . ?
C10 C2 C3 133.4(6) . . ?
N1 C1 C13 129.3(5) . . ?
N1 C1 C2 108.9(4) . . ?
C13 C1 C2 121.8(5) . . ?
N1 C8 C7 128.8(4) . . ?
N1 C8 C3 109.3(4) . . ?
C7 C8 C3 121.8(5) . . ?
C6 C7 C8 117.8(5) . . ?
C27 N2 C29 104.7(8) . . ?
C37 N3 C39 109.9(5) . . ?
C16 C17 C18 113.9(5) . . ?
C15 C16 C17 111.1(4) . . ?
C12 C13 C1 117.5(6) . . ?
C16 C15 C14 114.3(4) . . ?
C4 C3 C8 118.6(5) . . ?
C4 C3 C2 135.5(5) . . ?
C8 C3 C2 106.0(5) . . ?
C7 C6 C5 121.2(6) . . ?
C19 C18 C17 109.8(5) . . ?
O20 C19 C18 109.4(6) . . ?
C44 C39 N3 115.9(7) . . ?
C44 C39 C40 119.4(7) . . ?
N3 C39 C40 124.7(6) . . ?
C11 C10 C2 118.7(6) . . ?
O20 C25 C24 123.4(7) . . ?
O20 C25 C26 115.2(7) . . ?
C24 C25 C26 121.4(6) . . ?
C22 C23 C24 120.2(8) . . ?
C22 C23 C37 120.9(6) . . ?
C24 C23 C37 118.9(7) . . ?
C13 C12 C11 121.5(6) . . ?
C43 C44 C39 122.4(8) . . ?
C43 C44 S36 128.3(5) . . ?
C39 C44 S36 109.3(6) . . ?
N3 C37 C23 124.1(5) . . ?
N3 C37 S36 116.3(6) . . ?
C23 C37 S36 119.6(5) . . ?
C25 C24 C23 119.4(7) . . ?
C33 C34 C29 123.0(10) . . ?
C33 C34 S35 127.7(9) . . ?
C29 C34 S35 109.3(6) . . ?
C4 C5 C6 120.3(5) . . ?
C41 C40 C39 118.8(6) . . ?
C5 C4 C3 120.3(5) . . ?
C44 C43 C42 117.5(6) . . ?
C10 C11 C12 121.2(6) . . ?
C21 C22 C23 120.1(7) . . ?
C22 C21 C26 120.7(7) . . ?
C22 C21 C27 121.1(8) . . ?
C26 C21 C27 118.2(9) . . ?
C40 C41 C42 121.4(9) . . ?
N2 C27 C21 123.9(8) . . ?
N2 C27 S35 118.7(7) . . ?
C21 C27 S35 117.5(8) . . ?
C41 C42 C43 120.5(8) . . ?
C33 C32 C31 123.8(9) . . ?
C32 C33 C34 115.7(11) . . ?
C34 C29 C30 119.4(7) . . ?
C34 C29 N2 118.9(9) . . ?
C30 C29 N2 121.8(9) . . ?
C25 C26 C21 118.2(8) . . ?
C31 C30 C29 118.4(10) . . ?
C30 C31 C32 119.7(10) . . ?

_refine_diff_density_max         0.442
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.047


_exptl_crystal_preparation       Luminescent
