# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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_mo_trcprobhat271118_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2002964'
loop_
_audit_author_name
_audit_author_address
'Shinto Varghese'
;Indian Association for the Cultivation of Science
India
;
_audit_update_record             
;
2020-05-10 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;
_audit_creation_date             2020-04-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C2 H6 O S), C26 H16 N6'
_chemical_formula_sum            'C30 H28 N6 O2 S2'
_chemical_formula_weight         568.70
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.260(2)
_cell_length_b                   10.266(3)
_cell_length_c                   12.266(4)
_cell_angle_alpha                111.862(10)
_cell_angle_beta                 95.559(11)
_cell_angle_gamma                100.950(10)
_cell_volume                     705.9(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3079
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.05
_cell_measurement_theta_min      3.37
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.2547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1580 before and 0.0910 after correction. The Ratio of minimum to maximum transmission is 0.3416. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             298
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5832
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.373
_diffrn_ambient_temperature      120.17
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1969
_reflns_number_total             2466
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         0.721
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0689
_refine_ls_restrained_S_all      1.046
_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)+(0.1072P)²+0.5710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1884
_refine_ls_wR_factor_ref         0.1991
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I)
2.b Idealised Me refined as rotating group:
 C00J(H00A,H00C,H00J), C00K(H00K,H00L,H00M)
;
_atom_sites_solution_hydrogens   mixed
_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
S1 S 0.28633(16) 0.98959(10) 0.29832(10) 0.0415(4) Uani 1 1 d . . . . .
N1 N 0.1314(4) 0.5046(3) 0.1838(2) 0.0237(6) Uani 1 1 d . . . . .
O1 O 0.2103(5) 1.1261(3) 0.3339(3) 0.0478(8) Uani 1 1 d . . . . .
N004 N 0.1052(4) 0.3143(3) 0.2341(2) 0.0227(6) Uani 1 1 d . . . . .
N005 N 0.6366(5) 0.7507(3) 0.3066(3) 0.0387(8) Uani 1 1 d . . . . .
C006 C 0.2332(5) 0.4417(3) 0.2421(3) 0.0207(7) Uani 1 1 d . . . . .
C007 C 0.7871(5) 0.4736(3) 0.4322(3) 0.0205(7) Uani 1 1 d . . . . .
C008 C -0.0777(5) 0.4120(3) 0.1348(3) 0.0227(7) Uani 1 1 d . . . . .
C009 C 0.5624(5) 0.6407(4) 0.3073(3) 0.0253(7) Uani 1 1 d . . . . .
C00A C 0.4617(5) 0.5026(3) 0.3080(3) 0.0217(7) Uani 1 1 d . . . . .
C00B C 0.9425(5) 0.6062(3) 0.4669(3) 0.0248(7) Uani 1 1 d . . . . .
H00B H 0.905026 0.679749 0.445079 0.030 Uiso 1 1 calc R . . . .
C00C C -0.0963(5) 0.2922(3) 0.1670(3) 0.0230(7) Uani 1 1 d . . . . .
C00D C 0.5658(5) 0.4336(3) 0.3638(3) 0.0222(7) Uani 1 1 d . . . . .
H00D H 0.478102 0.343475 0.356691 0.027 Uiso 1 1 calc R . . . .
C00E C -0.2910(5) 0.1835(4) 0.1328(3) 0.0290(8) Uani 1 1 d . . . . .
H00E H -0.302947 0.104505 0.156396 0.035 Uiso 1 1 calc R . . . .
C00F C 1.1477(5) 0.6309(3) 0.5319(3) 0.0246(7) Uani 1 1 d . . . . .
H00F H 1.249780 0.721632 0.553563 0.030 Uiso 1 1 calc R . . . .
C00G C -0.2565(5) 0.4211(4) 0.0630(3) 0.0286(8) Uani 1 1 d . . . . .
H00G H -0.246720 0.499887 0.039193 0.034 Uiso 1 1 calc R . . . .
C00H C -0.4484(6) 0.3120(4) 0.0275(3) 0.0319(8) Uani 1 1 d . . . . .
H00H H -0.571387 0.315516 -0.022241 0.038 Uiso 1 1 calc R . . . .
C00I C -0.4655(6) 0.1965(4) 0.0631(3) 0.0335(8) Uani 1 1 d . . . . .
H00I H -0.601345 0.124926 0.038586 0.040 Uiso 1 1 calc R . . . .
C00J C 0.2054(7) 0.9139(5) 0.4018(4) 0.0471(11) Uani 1 1 d . . . . .
H00A H 0.283745 0.979426 0.482628 0.071 Uiso 1 1 calc GR . . . .
H00C H 0.242508 0.820059 0.380622 0.071 Uiso 1 1 calc GR . . . .
H00J H 0.045401 0.900696 0.398868 0.071 Uiso 1 1 calc GR . . . .
C00K C 0.0969(9) 0.8582(5) 0.1711(4) 0.0662(15) Uani 1 1 d . . . . .
H00K H -0.054372 0.855104 0.186446 0.099 Uiso 1 1 calc GR . . . .
H00L H 0.127464 0.763132 0.154099 0.099 Uiso 1 1 calc GR . . . .
H00M H 0.112633 0.883705 0.102341 0.099 Uiso 1 1 calc GR . . . .
H004 H 0.139(7) 0.269(5) 0.261(4) 0.037(12) Uiso 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
S1 O1 1.490(3) . ?
S1 C00J 1.783(4) . ?
S1 C00K 1.768(5) . ?
N1 C006 1.321(4) . ?
N1 C008 1.388(4) . ?
N004 C006 1.362(4) . ?
N004 C00C 1.367(4) . ?
N004 H004 0.71(4) . ?
N005 C009 1.139(4) . ?
C006 C00A 1.466(4) . ?
C007 C00B 1.402(4) . ?
C007 C00D 1.447(4) . ?
C007 C00F 1.413(4) 2_766 ?
C008 C00C 1.414(4) . ?
C008 C00G 1.396(4) . ?
C009 C00A 1.442(4) . ?
C00A C00D 1.358(4) . ?
C00B H00B 0.9500 . ?
C00B C00F 1.370(5) . ?
C00C C00E 1.393(5) . ?
C00D H00D 0.9500 . ?
C00E H00E 0.9500 . ?
C00E C00I 1.379(5) . ?
C00F H00F 0.9500 . ?
C00G H00G 0.9500 . ?
C00G C00H 1.383(5) . ?
C00H H00H 0.9500 . ?
C00H C00I 1.398(5) . ?
C00I H00I 0.9500 . ?
C00J H00A 0.9800 . ?
C00J H00C 0.9800 . ?
C00J H00J 0.9800 . ?
C00K H00K 0.9800 . ?
C00K H00L 0.9800 . ?
C00K H00M 0.9800 . ?

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
O1 S1 C00J 104.95(18) . . ?
O1 S1 C00K 107.7(2) . . ?
C00K S1 C00J 96.9(2) . . ?
C006 N1 C008 104.5(2) . . ?
C006 N004 C00C 107.4(3) . . ?
C006 N004 H004 125(3) . . ?
C00C N004 H004 127(3) . . ?
N1 C006 N004 113.2(3) . . ?
N1 C006 C00A 123.3(3) . . ?
N004 C006 C00A 123.4(3) . . ?
C00B C007 C00D 126.4(3) . . ?
C00B C007 C00F 116.9(3) . 2_766 ?
C00F C007 C00D 116.8(3) 2_766 . ?
N1 C008 C00C 109.8(3) . . ?
N1 C008 C00G 130.5(3) . . ?
C00G C008 C00C 119.7(3) . . ?
N005 C009 C00A 178.2(3) . . ?
C009 C00A C006 113.6(3) . . ?
C00D C00A C006 122.4(3) . . ?
C00D C00A C009 124.0(3) . . ?
C007 C00B H00B 119.6 . . ?
C00F C00B C007 120.8(3) . . ?
C00F C00B H00B 119.6 . . ?
N004 C00C C008 105.1(3) . . ?
N004 C00C C00E 132.6(3) . . ?
C00E C00C C008 122.3(3) . . ?
C007 C00D H00D 114.4 . . ?
C00A C00D C007 131.2(3) . . ?
C00A C00D H00D 114.4 . . ?
C00C C00E H00E 121.7 . . ?
C00I C00E C00C 116.6(3) . . ?
C00I C00E H00E 121.7 . . ?
C007 C00F H00F 118.8 2_766 . ?
C00B C00F C007 122.3(3) . 2_766 ?
C00B C00F H00F 118.8 . . ?
C008 C00G H00G 121.0 . . ?
C00H C00G C008 117.9(3) . . ?
C00H C00G H00G 121.0 . . ?
C00G C00H H00H 119.2 . . ?
C00G C00H C00I 121.5(3) . . ?
C00I C00H H00H 119.2 . . ?
C00E C00I C00H 122.0(3) . . ?
C00E C00I H00I 119.0 . . ?
C00H C00I H00I 119.0 . . ?
S1 C00J H00A 109.5 . . ?
S1 C00J H00C 109.5 . . ?
S1 C00J H00J 109.5 . . ?
H00A C00J H00C 109.5 . . ?
H00A C00J H00J 109.5 . . ?
H00C C00J H00J 109.5 . . ?
S1 C00K H00K 109.5 . . ?
S1 C00K H00L 109.5 . . ?
S1 C00K H00M 109.5 . . ?
H00K C00K H00L 109.5 . . ?
H00K C00K H00M 109.5 . . ?
H00L C00K H00M 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
