# 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 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_2i
_database_code_depnum_ccdc_archive 'CCDC 2128914'
loop_
_audit_author_name
_audit_author_address
'Gamidi Rama Krishna'
;Ramanujan Fellow at CSIR National Chemical Laboratory Pune
India
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
1,2-Bis(8-methyl-phenylimidazo[1,2-a]pyridin-3-yl)disulfane
_chemical_name_common            ?
_chemical_melting_point          137(2)
_chemical_formula_moiety         'C28 H22 N4 S2'
_chemical_formula_sum            'C28 H22 N4 S2'
_chemical_formula_weight         478.61

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   12.800(2)
_cell_length_b                   13.044(2)
_cell_length_c                   28.611(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4776.8(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9414
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.52

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.248
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6188
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS; Bruker, 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       '\ f and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            173804
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.113
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8420
_reflns_number_gt                8354
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.793
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_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)+(0.0374P)²+13.7233P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0024(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 3586 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.081(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8420
_refine_ls_number_parameters     600
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1503
_refine_ls_wR_factor_gt          0.1501
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_restrained_S_all      1.263
_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
C1 C 0.6137(5) 0.5059(4) 0.4795(2) 0.0172(13) Uani 1 1 d . . . . .
C2 C 0.7109(5) 0.5528(5) 0.4906(2) 0.0216(14) Uani 1 1 d . . . . .
C3 C 0.7565(5) 0.6119(5) 0.4571(2) 0.0254(14) Uani 1 1 d . . . . .
H3 H 0.8220 0.6434 0.4633 0.030 Uiso 1 1 calc R U . . .
C4 C 0.7085(5) 0.6274(5) 0.4132(2) 0.0262(14) Uani 1 1 d . . . . .
H4 H 0.7421 0.6694 0.3907 0.031 Uiso 1 1 calc R U . . .
C5 C 0.6151(5) 0.5834(5) 0.4026(2) 0.0222(14) Uani 1 1 d . . . . .
H5 H 0.5816 0.5954 0.3735 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7555(5) 0.5372(6) 0.5386(2) 0.0275(15) Uani 1 1 d . . . . .
H6A H 0.8210 0.5754 0.5414 0.041 Uiso 1 1 calc R U . . .
H6B H 0.7689 0.4640 0.5436 0.041 Uiso 1 1 calc R U . . .
H6C H 0.7056 0.5619 0.5620 0.041 Uiso 1 1 calc R U . . .
C7 C 0.4781(5) 0.4659(5) 0.4348(2) 0.0152(12) Uani 1 1 d . . . . .
C8 C 0.4693(4) 0.4212(5) 0.4788(2) 0.0148(12) Uani 1 1 d . . . . .
C9 C 0.3843(5) 0.3575(4) 0.4987(2) 0.0146(12) Uani 1 1 d . . . . .
C10 C 0.3118(5) 0.3076(5) 0.4705(2) 0.0180(13) Uani 1 1 d . . . . .
H10 H 0.3166 0.3129 0.4375 0.022 Uiso 1 1 calc R U . . .
C11 C 0.2321(5) 0.2498(5) 0.4908(2) 0.0196(13) Uani 1 1 d . . . . .
H11 H 0.1821 0.2165 0.4715 0.023 Uiso 1 1 calc R U . . .
C12 C 0.2256(5) 0.2408(5) 0.5384(2) 0.0244(15) Uani 1 1 d . . . . .
H12 H 0.1716 0.2008 0.5520 0.029 Uiso 1 1 calc R U . . .
C13 C 0.2971(6) 0.2898(5) 0.5666(2) 0.0273(15) Uani 1 1 d . . . . .
H13 H 0.2927 0.2837 0.5996 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3762(5) 0.3486(5) 0.5462(2) 0.0219(14) Uani 1 1 d . . . . .
H14 H 0.4252 0.3829 0.5656 0.026 Uiso 1 1 calc R U . . .
C15 C 0.1403(4) 0.5133(5) 0.5079(2) 0.0154(12) Uani 1 1 d . . . . .
C16 C 0.0480(5) 0.4565(5) 0.5205(2) 0.0210(14) Uani 1 1 d . . . . .
C17 C -0.0093(5) 0.4165(5) 0.4848(3) 0.0230(15) Uani 1 1 d . . . . .
H17 H -0.0700 0.3778 0.4921 0.028 Uiso 1 1 calc R U . . .
C18 C 0.0177(5) 0.4303(5) 0.4377(3) 0.0253(15) Uani 1 1 d . . . . .
H18 H -0.0246 0.4013 0.4138 0.030 Uiso 1 1 calc R U . . .
C19 C 0.1049(5) 0.4855(5) 0.4260(2) 0.0218(14) Uani 1 1 d . . . . .
H19 H 0.1247 0.4948 0.3943 0.026 Uiso 1 1 calc R U . . .
C20 C 0.2552(5) 0.5837(5) 0.4602(2) 0.0178(13) Uani 1 1 d . . . . .
C21 C 0.2832(5) 0.5993(4) 0.5063(2) 0.0159(12) Uani 1 1 d . . . . .
C22 C 0.0248(5) 0.4454(6) 0.5710(2) 0.0272(15) Uani 1 1 d . . . . .
H22A H -0.0369 0.4018 0.5751 0.041 Uiso 1 1 calc R U . . .
H22B H 0.0113 0.5131 0.5846 0.041 Uiso 1 1 calc R U . . .
H22C H 0.0847 0.4139 0.5868 0.041 Uiso 1 1 calc R U . . .
C23 C 0.3755(5) 0.6494(5) 0.5273(2) 0.0179(13) Uani 1 1 d . . . . .
C24 C 0.4509(5) 0.7008(5) 0.5011(2) 0.0196(13) Uani 1 1 d . . . . .
H24 H 0.4435 0.7056 0.4681 0.023 Uiso 1 1 calc R U . . .
C25 C 0.5370(5) 0.7451(5) 0.5229(2) 0.0245(8) Uani 1 1 d . . . . .
H25 H 0.5885 0.7789 0.5046 0.029 Uiso 1 1 calc R U . . .
C26 C 0.5485(5) 0.7407(5) 0.5705(2) 0.0245(8) Uani 1 1 d . . . . .
H26 H 0.6070 0.7718 0.5852 0.029 Uiso 1 1 calc R U . . .
C27 C 0.4730(5) 0.6899(5) 0.5973(3) 0.0245(8) Uani 1 1 d . . . . .
H27 H 0.4794 0.6872 0.6303 0.029 Uiso 1 1 calc R U . . .
C28 C 0.3880(5) 0.6431(5) 0.5752(2) 0.0230(14) Uani 1 1 d . . . . .
H28 H 0.3383 0.6065 0.5933 0.028 Uiso 1 1 calc R U . . .
C29 C 0.0140(4) 0.1875(4) 0.2552(2) 0.0126(12) Uani 1 1 d . . . . .
C30 C -0.0786(5) 0.1324(5) 0.2424(2) 0.0179(13) Uani 1 1 d . . . . .
C31 C -0.1332(5) 0.0853(5) 0.2774(2) 0.0233(14) Uani 1 1 d . . . . .
H31 H -0.1957 0.0495 0.2699 0.028 Uiso 1 1 calc R U . . .
C32 C -0.0994(5) 0.0885(5) 0.3241(2) 0.0247(15) Uani 1 1 d . . . . .
H32 H -0.1388 0.0544 0.3476 0.030 Uiso 1 1 calc R U . . .
C33 C -0.0106(5) 0.1399(5) 0.3361(2) 0.0227(14) Uani 1 1 d . . . . .
H33 H 0.0137 0.1408 0.3675 0.027 Uiso 1 1 calc R U . . .
C34 C 0.1330(5) 0.2512(5) 0.3037(2) 0.0160(13) Uani 1 1 d . . . . .
C35 C 0.1538(5) 0.2775(4) 0.2577(2) 0.0156(13) Uani 1 1 d . . . . .
C36 C -0.1085(5) 0.1305(6) 0.1921(2) 0.0273(15) Uani 1 1 d . . . . .
H36A H -0.1705 0.0873 0.1880 0.041 Uiso 1 1 calc R U . . .
H36B H -0.0506 0.1025 0.1737 0.041 Uiso 1 1 calc R U . . .
H36C H -0.1240 0.2003 0.1816 0.041 Uiso 1 1 calc R U . . .
C37 C 0.2424(5) 0.3362(5) 0.2379(2) 0.0170(13) Uani 1 1 d . . . . .
C38 C 0.3161(5) 0.3876(4) 0.2657(2) 0.0183(13) Uani 1 1 d . . . . .
H38 H 0.3102 0.3852 0.2988 0.022 Uiso 1 1 calc R U . . .
C39 C 0.3973(5) 0.4416(5) 0.2454(2) 0.0234(14) Uani 1 1 d . . . . .
H39 H 0.4465 0.4760 0.2647 0.028 Uiso 1 1 calc R U . . .
C40 C 0.4076(6) 0.4461(5) 0.1973(3) 0.0269(15) Uani 1 1 d . . . . .
H40 H 0.4635 0.4832 0.1836 0.032 Uiso 1 1 calc R U . . .
C41 C 0.3350(5) 0.3954(5) 0.1692(2) 0.0250(15) Uani 1 1 d . . . . .
H41 H 0.3410 0.3980 0.1361 0.030 Uiso 1 1 calc R U . . .
C42 C 0.2537(5) 0.3410(5) 0.1899(2) 0.0204(13) Uani 1 1 d . . . . .
H42 H 0.2048 0.3063 0.1706 0.024 Uiso 1 1 calc R U . . .
C43 C 0.3615(4) 0.1387(5) 0.3146(2) 0.0168(13) Uani 1 1 d . . . . .
C44 C 0.5048(5) 0.2551(5) 0.3439(2) 0.0210(14) Uani 1 1 d . . . . .
H44 H 0.4783 0.2618 0.3748 0.025 Uiso 1 1 calc R U . . .
C45 C 0.5934(6) 0.3029(5) 0.3309(3) 0.0258(15) Uani 1 1 d . . . . .
H45 H 0.6304 0.3430 0.3531 0.031 Uiso 1 1 calc R U . . .
C46 C 0.6327(5) 0.2946(5) 0.2846(3) 0.0248(15) Uani 1 1 d . . . . .
H46 H 0.6960 0.3282 0.2763 0.030 Uiso 1 1 calc R U . . .
C47 C 0.5797(5) 0.2382(5) 0.2516(3) 0.0231(14) Uani 1 1 d . . . . .
C48 C 0.4862(5) 0.1884(5) 0.2656(2) 0.0200(13) Uani 1 1 d . . . . .
C49 C 0.6140(6) 0.2291(6) 0.2017(3) 0.0314(16) Uani 1 1 d . . . . .
H49A H 0.6763 0.2713 0.1967 0.047 Uiso 1 1 calc R U . . .
H49B H 0.5577 0.2528 0.1811 0.047 Uiso 1 1 calc R U . . .
H49C H 0.6302 0.1574 0.1946 0.047 Uiso 1 1 calc R U . . .
C50 C 0.3451(5) 0.1008(4) 0.2700(2) 0.0177(9) Uani 1 1 d . . . . .
C51 C 0.2573(5) 0.0388(4) 0.2522(2) 0.0177(9) Uani 1 1 d . . . . .
C52 C 0.1936(5) -0.0223(5) 0.2812(2) 0.0243(14) Uani 1 1 d . . . . .
H52 H 0.2076 -0.0266 0.3137 0.029 Uiso 1 1 calc R U . . .
C53 C 0.1108(5) -0.0760(5) 0.2621(3) 0.0279(16) Uani 1 1 d . . . . .
H53 H 0.0665 -0.1150 0.2820 0.033 Uiso 1 1 calc R U . . .
C54 C 0.0917(5) -0.0738(5) 0.2150(3) 0.0288(17) Uani 1 1 d . . . . .
H54 H 0.0353 -0.1121 0.2024 0.035 Uiso 1 1 calc R U . . .
C55 C 0.1540(6) -0.0161(5) 0.1861(3) 0.0275(16) Uani 1 1 d . . . . .
H55 H 0.1411 -0.0149 0.1534 0.033 Uiso 1 1 calc R U . . .
C56 C 0.2366(5) 0.0409(5) 0.2049(2) 0.0221(14) Uani 1 1 d . . . . .
H56 H 0.2789 0.0815 0.1849 0.027 Uiso 1 1 calc R U . . .
N1 N 0.5541(4) 0.4456(4) 0.50584(19) 0.0177(11) Uani 1 1 d . . . . .
N2 N 0.5716(4) 0.5210(4) 0.43590(18) 0.0164(11) Uani 1 1 d . . . . .
N3 N 0.2098(4) 0.5571(4) 0.53569(18) 0.0172(11) Uani 1 1 d . . . . .
N4 N 0.1623(4) 0.5265(4) 0.46146(18) 0.0147(10) Uani 1 1 d . . . . .
N5 N 0.0803(4) 0.2397(4) 0.22827(18) 0.0169(11) Uani 1 1 d . . . . .
N6 N 0.0423(4) 0.1902(4) 0.30151(18) 0.0151(11) Uani 1 1 d . . . . .
N7 N 0.4222(4) 0.1304(4) 0.24008(19) 0.0205(12) Uani 1 1 d . . . . .
N8 N 0.4539(4) 0.1963(4) 0.31112(19) 0.0180(11) Uani 1 1 d . . . . .
S1 S 0.39136(12) 0.47889(12) 0.38894(5) 0.0177(3) Uani 1 1 d . . . . .
S2 S 0.31206(12) 0.61724(12) 0.40758(5) 0.0185(3) Uani 1 1 d . . . . .
S3 S 0.19458(12) 0.27311(12) 0.35608(5) 0.0188(3) Uani 1 1 d . . . . .
S4 S 0.28567(12) 0.13718(12) 0.36417(5) 0.0193(3) 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 N1 1.330(8) . ?
C1 N2 1.373(8) . ?
C1 C2 1.423(9) . ?
C2 C3 1.363(10) . ?
C2 C6 1.499(9) . ?
C3 C4 1.411(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.360(9) . ?
C4 H4 0.9500 . ?
C5 N2 1.371(8) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.391(9) . ?
C7 N2 1.396(8) . ?
C7 S1 1.727(6) . ?
C8 N1 1.371(8) . ?
C8 C9 1.482(8) . ?
C9 C14 1.367(9) . ?
C9 C10 1.390(9) . ?
C10 C11 1.395(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 N3 1.322(8) . ?
C15 N4 1.370(8) . ?
C15 C16 1.440(9) . ?
C16 C17 1.360(10) . ?
C16 C22 1.484(9) . ?
C17 C18 1.404(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(10) . ?
C18 H18 0.9500 . ?
C19 N4 1.363(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(9) . ?
C20 N4 1.404(8) . ?
C20 S2 1.729(6) . ?
C21 N3 1.375(8) . ?
C21 C23 1.477(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.383(9) . ?
C23 C24 1.393(9) . ?
C24 C25 1.393(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(9) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 N5 1.334(8) . ?
C29 N6 1.373(8) . ?
C29 C30 1.433(8) . ?
C30 C31 1.367(9) . ?
C30 C36 1.489(9) . ?
C31 C32 1.406(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.363(10) . ?
C32 H32 0.9500 . ?
C33 N6 1.367(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(9) . ?
C34 N6 1.409(8) . ?
C34 S3 1.718(6) . ?
C35 N5 1.355(8) . ?
C35 C37 1.480(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.384(9) . ?
C37 C38 1.404(9) . ?
C38 C39 1.384(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.395(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(9) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C50 1.384(9) . ?
C43 N8 1.404(8) . ?
C43 S4 1.718(6) . ?
C44 C45 1.346(10) . ?
C44 N8 1.376(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.422(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.375(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.418(9) . ?
C47 C49 1.501(10) . ?
C48 N7 1.333(8) . ?
C48 N8 1.371(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 N7 1.363(8) . ?
C50 C51 1.476(9) . ?
C51 C56 1.378(9) . ?
C51 C52 1.410(9) . ?
C52 C53 1.382(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.370(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.374(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.401(9) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
S1 S2 2.138(2) . ?
S3 S4 2.135(2) . ?

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
N1 C1 N2 112.0(6) . . ?
N1 C1 C2 129.0(6) . . ?
N2 C1 C2 119.0(6) . . ?
C3 C2 C1 117.4(6) . . ?
C3 C2 C6 124.0(6) . . ?
C1 C2 C6 118.6(6) . . ?
C2 C3 C4 121.3(6) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 121.4(6) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 N2 116.9(6) . . ?
C4 C5 H5 121.5 . . ?
N2 C5 H5 121.5 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N2 105.4(5) . . ?
C8 C7 S1 132.5(5) . . ?
N2 C7 S1 121.2(5) . . ?
N1 C8 C7 110.5(5) . . ?
N1 C8 C9 119.6(5) . . ?
C7 C8 C9 129.9(5) . . ?
C14 C9 C10 119.0(6) . . ?
C14 C9 C8 119.0(5) . . ?
C10 C9 C8 122.0(6) . . ?
C9 C10 C11 120.0(6) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.2(6) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.1(6) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 119.5(6) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C9 C14 C13 121.1(6) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
N3 C15 N4 113.0(5) . . ?
N3 C15 C16 128.6(6) . . ?
N4 C15 C16 118.4(5) . . ?
C17 C16 C15 116.9(6) . . ?
C17 C16 C22 125.9(6) . . ?
C15 C16 C22 117.2(6) . . ?
C16 C17 C18 122.6(6) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C19 C18 C17 120.1(6) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
N4 C19 C18 117.6(6) . . ?
N4 C19 H19 121.2 . . ?
C18 C19 H19 121.2 . . ?
C21 C20 N4 105.9(5) . . ?
C21 C20 S2 133.2(5) . . ?
N4 C20 S2 120.9(5) . . ?
N3 C21 C20 110.3(6) . . ?
N3 C21 C23 118.4(5) . . ?
C20 C21 C23 131.3(6) . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C16 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 118.7(6) . . ?
C28 C23 C21 117.9(6) . . ?
C24 C23 C21 123.3(6) . . ?
C25 C24 C23 120.5(6) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 120.8(6) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 119.3(6) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 119.7(7) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C23 C28 C27 120.9(6) . . ?
C23 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
N5 C29 N6 112.1(5) . . ?
N5 C29 C30 129.3(6) . . ?
N6 C29 C30 118.5(5) . . ?
C31 C30 C29 117.4(6) . . ?
C31 C30 C36 124.6(6) . . ?
C29 C30 C36 117.9(6) . . ?
C30 C31 C32 121.7(6) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C33 C32 C31 120.7(6) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 N6 117.8(6) . . ?
C32 C33 H33 121.1 . . ?
N6 C33 H33 121.1 . . ?
C35 C34 N6 104.9(5) . . ?
C35 C34 S3 134.3(5) . . ?
N6 C34 S3 120.7(5) . . ?
N5 C35 C34 111.4(6) . . ?
N5 C35 C37 118.9(5) . . ?
C34 C35 C37 129.6(6) . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 118.1(6) . . ?
C42 C37 C35 118.9(5) . . ?
C38 C37 C35 123.1(6) . . ?
C39 C38 C37 120.7(6) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 120.7(6) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 H39 119.7 . . ?
C39 C40 C41 119.4(6) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C40 119.6(6) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C37 C42 C41 121.6(6) . . ?
C37 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C50 C43 N8 104.6(5) . . ?
C50 C43 S4 132.1(5) . . ?
N8 C43 S4 122.7(5) . . ?
C45 C44 N8 118.0(6) . . ?
C45 C44 H44 121.0 . . ?
N8 C44 H44 121.0 . . ?
C44 C45 C46 121.4(7) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C47 C46 C45 120.3(6) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 C48 118.0(6) . . ?
C46 C47 C49 123.4(6) . . ?
C48 C47 C49 118.6(6) . . ?
N7 C48 N8 112.1(6) . . ?
N7 C48 C47 128.6(6) . . ?
N8 C48 C47 119.2(6) . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N7 C50 C43 111.6(5) . . ?
N7 C50 C51 119.3(6) . . ?
C43 C50 C51 129.1(6) . . ?
C56 C51 C52 118.5(6) . . ?
C56 C51 C50 118.4(6) . . ?
C52 C51 C50 123.1(6) . . ?
C53 C52 C51 119.9(7) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C54 C53 C52 120.9(7) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C55 120.0(7) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 119.8(7) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C55 120.8(6) . . ?
C51 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C1 N1 C8 105.7(5) . . ?
C5 N2 C1 123.8(5) . . ?
C5 N2 C7 129.7(5) . . ?
C1 N2 C7 106.4(5) . . ?
C15 N3 C21 105.4(5) . . ?
C19 N4 C15 124.3(5) . . ?
C19 N4 C20 130.2(6) . . ?
C15 N4 C20 105.4(5) . . ?
C29 N5 C35 105.6(5) . . ?
C33 N6 C29 123.7(5) . . ?
C33 N6 C34 130.4(6) . . ?
C29 N6 C34 105.9(5) . . ?
C48 N7 C50 105.2(5) . . ?
C48 N8 C44 123.1(6) . . ?
C48 N8 C43 106.4(5) . . ?
C44 N8 C43 130.4(6) . . ?
C7 S1 S2 101.5(2) . . ?
C20 S2 S1 101.7(2) . . ?
C34 S3 S4 102.0(2) . . ?
C43 S4 S3 102.1(2) . . ?

_refine_diff_density_max         0.790
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.112

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2128915'
loop_
_audit_author_name
_audit_author_address
'Gamidi Rama Krishna'
;Ramanujan Fellow at CSIR National Chemical Laboratory Pune
India
;
_audit_update_record             
;
2021-12-15 deposited with the CCDC.	2022-01-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
Bis[2-phenylimidazo[1,2-a]pyridin-3-yl]sulfane
_chemical_name_common            ?
_chemical_melting_point          253(2)
_chemical_formula_moiety         'C26 H18 N4 S'
_chemical_formula_sum            'C26 H18 N4 S'
_chemical_formula_weight         418.50

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/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.9878(11)
_cell_length_b                   13.8358(16)
_cell_length_c                   12.5210(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.924(4)
_cell_angle_gamma                90
_cell_volume                     2031.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9887
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.09

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.181
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6958
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS; Bruker, 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       '\ f and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            99586
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.141
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4429
_reflns_number_gt                4142
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_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)+(0.0682P)²+0.7427P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.062(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4429
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1206
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_restrained_S_all      1.202
_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
C1 C 0.41684(12) 0.58872(10) 0.65929(11) 0.0161(3) Uani 1 1 d . . . . .
H1 H 0.3536 0.6292 0.6627 0.019 Uiso 1 1 calc R U . . .
C2 C 0.52483(13) 0.62331(11) 0.68732(12) 0.0186(3) Uani 1 1 d . . . . .
H2 H 0.5378 0.6881 0.7120 0.022 Uiso 1 1 calc R U . . .
C3 C 0.61893(12) 0.56255(12) 0.67980(12) 0.0196(3) Uani 1 1 d . . . . .
H3 H 0.6942 0.5876 0.6984 0.023 Uiso 1 1 calc R U . . .
C4 C 0.60223(12) 0.46898(12) 0.64626(12) 0.0182(3) Uani 1 1 d . . . . .
H4 H 0.6653 0.4290 0.6410 0.022 Uiso 1 1 calc R U . . .
C5 C 0.48975(12) 0.43194(10) 0.61931(11) 0.0148(3) Uani 1 1 d . . . . .
C6 C 0.33634(12) 0.34850(10) 0.57320(11) 0.0144(3) Uani 1 1 d . . . . .
C7 C 0.30047(11) 0.44038(10) 0.59431(11) 0.0138(3) Uani 1 1 d . . . . .
C8 C 0.26455(12) 0.26353(10) 0.53642(11) 0.0161(3) Uani 1 1 d . . . . .
C9 C 0.28749(13) 0.20820(11) 0.45009(12) 0.0195(3) Uani 1 1 d . . . . .
H9 H 0.3521 0.2227 0.4200 0.023 Uiso 1 1 calc R U . . .
C10 C 0.21650(14) 0.13227(12) 0.40815(14) 0.0245(3) Uani 1 1 d . . . . .
H10 H 0.2320 0.0956 0.3487 0.029 Uiso 1 1 calc R U . . .
C11 C 0.12255(14) 0.10937(12) 0.45254(14) 0.0256(4) Uani 1 1 d . . . . .
H11 H 0.0736 0.0577 0.4230 0.031 Uiso 1 1 calc R U . . .
C12 C 0.10064(13) 0.16217(11) 0.53998(13) 0.0225(3) Uani 1 1 d . . . . .
H12 H 0.0374 0.1457 0.5713 0.027 Uiso 1 1 calc R U . . .
C13 C 0.17092(12) 0.23929(11) 0.58226(12) 0.0187(3) Uani 1 1 d . . . . .
H13 H 0.1554 0.2754 0.6421 0.022 Uiso 1 1 calc R U . . .
C14 C 0.13578(11) 0.54425(10) 0.45726(11) 0.0137(3) Uani 1 1 d . . . . .
C15 C 0.13998(11) 0.63891(10) 0.42116(11) 0.0139(3) Uani 1 1 d . . . . .
C16 C 0.07708(12) 0.55527(11) 0.27648(12) 0.0166(3) Uani 1 1 d . . . . .
C17 C 0.03278(13) 0.51958(12) 0.17035(12) 0.0226(3) Uani 1 1 d . . . . .
H17 H 0.0170 0.5624 0.1098 0.027 Uiso 1 1 calc R U . . .
C18 C 0.01291(14) 0.42269(13) 0.15601(13) 0.0250(3) Uani 1 1 d . . . . .
H18 H -0.0170 0.3982 0.0850 0.030 Uiso 1 1 calc R U . . .
C19 C 0.03659(12) 0.35847(11) 0.24613(13) 0.0208(3) Uani 1 1 d . . . . .
H19 H 0.0243 0.2911 0.2349 0.025 Uiso 1 1 calc R U . . .
C20 C 0.07668(12) 0.39285(11) 0.34823(12) 0.0174(3) Uani 1 1 d . . . . .
H20 H 0.0914 0.3501 0.4089 0.021 Uiso 1 1 calc R U . . .
C21 C 0.17783(11) 0.72677(10) 0.48480(11) 0.0145(3) Uani 1 1 d . . . . .
C22 C 0.15605(12) 0.74118(11) 0.58882(11) 0.0174(3) Uani 1 1 d . . . . .
H22 H 0.1201 0.6917 0.6222 0.021 Uiso 1 1 calc R U . . .
C23 C 0.18660(13) 0.82726(12) 0.64393(12) 0.0215(3) Uani 1 1 d . . . . .
H23 H 0.1705 0.8367 0.7144 0.026 Uiso 1 1 calc R U . . .
C24 C 0.24041(14) 0.89960(12) 0.59707(14) 0.0251(3) Uani 1 1 d . . . . .
H24 H 0.2609 0.9586 0.6349 0.030 Uiso 1 1 calc R U . . .
C25 C 0.26412(15) 0.88505(12) 0.49449(14) 0.0266(4) Uani 1 1 d . . . . .
H25 H 0.3019 0.9341 0.4624 0.032 Uiso 1 1 calc R U . . .
C26 C 0.23319(13) 0.79953(11) 0.43829(13) 0.0206(3) Uani 1 1 d . . . . .
H26 H 0.2497 0.7904 0.3680 0.025 Uiso 1 1 calc R U . . .
N1 N 0.40033(10) 0.49425(8) 0.62580(9) 0.0134(3) Uani 1 1 d . . . . .
N2 N 0.45241(10) 0.34347(9) 0.58803(10) 0.0161(3) Uani 1 1 d . . . . .
N3 N 0.09573(10) 0.49041(9) 0.36273(10) 0.0138(3) Uani 1 1 d . . . . .
N4 N 0.10421(10) 0.64527(9) 0.31042(10) 0.0171(3) Uani 1 1 d . . . . .
S1 S 0.16541(3) 0.49057(2) 0.58669(3) 0.01348(13) 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 1.357(2) . ?
C1 N1 1.3745(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.426(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.363(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(2) . ?
C4 H4 0.9500 . ?
C5 N2 1.3339(19) . ?
C5 N1 1.3910(17) . ?
C6 N2 1.3669(18) . ?
C6 C7 1.385(2) . ?
C6 C8 1.473(2) . ?
C7 N1 1.3960(17) . ?
C7 S1 1.7461(14) . ?
C8 C9 1.398(2) . ?
C8 C13 1.403(2) . ?
C9 C10 1.385(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.3898(19) . ?
C14 N3 1.3969(18) . ?
C14 S1 1.7511(14) . ?
C15 N4 1.3669(18) . ?
C15 C21 1.4728(19) . ?
C16 N4 1.3342(19) . ?
C16 N3 1.3863(18) . ?
C16 C17 1.414(2) . ?
C17 C18 1.367(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.418(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.356(2) . ?
C19 H19 0.9500 . ?
C20 N3 1.3748(19) . ?
C20 H20 0.9500 . ?
C21 C22 1.3946(19) . ?
C21 C26 1.397(2) . ?
C22 C23 1.387(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?

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 N1 118.95(13) . . ?
C2 C1 H1 120.5 . . ?
N1 C1 H1 120.5 . . ?
C1 C2 C3 120.05(14) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.84(13) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.28(13) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N2 C5 N1 111.71(12) . . ?
N2 C5 C4 130.32(13) . . ?
N1 C5 C4 117.96(13) . . ?
N2 C6 C7 111.61(13) . . ?
N2 C6 C8 120.96(13) . . ?
C7 C6 C8 127.42(13) . . ?
C6 C7 N1 105.19(12) . . ?
C6 C7 S1 132.50(11) . . ?
N1 C7 S1 122.30(10) . . ?
C9 C8 C13 119.17(14) . . ?
C9 C8 C6 118.90(13) . . ?
C13 C8 C6 121.87(13) . . ?
C10 C9 C8 120.34(14) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.38(15) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.78(15) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.34(15) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C8 119.97(14) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C15 C14 N3 104.84(12) . . ?
C15 C14 S1 133.37(11) . . ?
N3 C14 S1 121.76(10) . . ?
N4 C15 C14 111.46(13) . . ?
N4 C15 C21 119.52(12) . . ?
C14 C15 C21 129.02(13) . . ?
N4 C16 N3 111.50(12) . . ?
N4 C16 C17 130.14(14) . . ?
N3 C16 C17 118.35(13) . . ?
C18 C17 C16 119.17(15) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 120.60(14) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 120.28(14) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 N3 119.07(14) . . ?
C19 C20 H20 120.5 . . ?
N3 C20 H20 120.5 . . ?
C22 C21 C26 118.88(13) . . ?
C22 C21 C15 121.81(13) . . ?
C26 C21 C15 119.26(13) . . ?
C23 C22 C21 120.41(14) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 120.52(14) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.34(15) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C25 C26 120.62(15) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 120.21(14) . . ?
C25 C26 H26 119.9 . . ?
C21 C26 H26 119.9 . . ?
C1 N1 C5 122.89(12) . . ?
C1 N1 C7 130.91(12) . . ?
C5 N1 C7 106.19(11) . . ?
C5 N2 C6 105.29(12) . . ?
C20 N3 C16 122.48(12) . . ?
C20 N3 C14 130.85(12) . . ?
C16 N3 C14 106.67(12) . . ?
C16 N4 C15 105.53(12) . . ?
C7 S1 C14 103.16(6) . . ?

_refine_diff_density_max         0.652
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.208

