# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_TMe
_database_code_depnum_ccdc_archive 'CCDC 2131005'
loop_
_audit_author_name
_audit_author_address
'Malaichamy Sathiyendiran'
;university of hyderabad
India
;
_audit_update_record             
;
2023-04-02 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H33 N9 S3'
_chemical_formula_sum            'C42 H33 N9 S3'
_chemical_formula_weight         759.95

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                   16.7971(6)
_cell_length_b                   10.4049(4)
_cell_length_c                   20.9204(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.477(3)
_cell_angle_gamma                90
_cell_volume                     3652.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    10837
_cell_measurement_theta_min      1.9680
_cell_measurement_theta_max      22.7190

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.249
_shelx_estimated_absorpt_T_min   0.952
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.49992
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37523
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_av_R_equivalents  0.0999
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.949
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_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             6430
_reflns_number_gt                3291
_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       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0773P)²] 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         6430
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1913
_refine_ls_wR_factor_gt          0.1529
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.004
_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
S1 S 0.18456(7) 0.34505(11) 0.73170(6) 0.0886(4) Uani 1 1 d . . . . .
S2 S 0.90324(7) 0.32557(13) 0.36165(6) 0.1032(5) Uani 1 1 d . . . . .
S3 S 0.15636(8) 0.91829(14) 0.49368(7) 0.1189(5) Uani 1 1 d . . . . .
N3 N 0.46264(17) 0.5238(2) 0.73932(12) 0.0547(7) Uani 1 1 d . . . . .
N6 N 0.77651(17) 0.5726(3) 0.53443(13) 0.0601(8) Uani 1 1 d . . . . .
N9 N 0.44762(19) 0.8953(3) 0.56044(14) 0.0640(8) Uani 1 1 d . . . . .
N2 N 0.39063(19) 0.5773(3) 0.82339(14) 0.0682(8) Uani 1 1 d . . . . .
N5 N 0.89874(18) 0.6439(3) 0.51389(16) 0.0750(9) Uani 1 1 d . . . . .
N8 N 0.3721(2) 1.0215(3) 0.62044(15) 0.0710(9) Uani 1 1 d . . . . .
C39 C 0.5269(2) 0.5223(3) 0.63183(14) 0.0492(8) Uani 1 1 d . . . . .
C38 C 0.48300(19) 0.6198(3) 0.59950(15) 0.0495(8) Uani 1 1 d . . . . .
N1 N 0.3299(2) 0.3368(3) 0.70250(15) 0.0768(9) Uani 1 1 d . . . . .
N4 N 0.78263(19) 0.4348(3) 0.40721(16) 0.0829(10) Uani 1 1 d . . . . .
C40 C 0.6020(2) 0.4863(3) 0.61138(16) 0.0555(9) Uani 1 1 d . . . . .
C4 C 0.3931(2) 0.5077(3) 0.77123(17) 0.0581(9) Uani 1 1 d . . . . .
C41 C 0.63093(19) 0.5429(3) 0.55641(16) 0.0556(9) Uani 1 1 d . . . . .
C37 C 0.5167(2) 0.6835(3) 0.54792(15) 0.0504(8) Uani 1 1 d . . . . .
C42 C 0.5887(2) 0.6427(3) 0.52513(15) 0.0551(9) Uani 1 1 d . . . . .
C10 C 0.5066(2) 0.6138(3) 0.77403(17) 0.0601(9) Uani 1 1 d . . . . .
C15 C 0.7961(2) 0.6643(3) 0.58074(17) 0.0640(10) Uani 1 1 d . . . . .
C12 C 0.8487(2) 0.4733(4) 0.44365(18) 0.0649(10) Uani 1 1 d . . . . .
C14 C 0.8407(2) 0.5649(3) 0.49655(17) 0.0614(10) Uani 1 1 d . . . . .
C3 C 0.3249(2) 0.4302(3) 0.74871(17) 0.0585(9) Uani 1 1 d . . . . .
C24 C 0.3729(2) 0.9444(3) 0.57087(19) 0.0644(10) Uani 1 1 d . . . . .
C25 C 0.4984(3) 0.9480(3) 0.60767(19) 0.0669(10) Uani 1 1 d . . . . .
C32 C 0.40056(19) 0.6524(3) 0.61977(16) 0.0604(9) Uani 1 1 d . . . . .
H32A H 0.375594 0.576518 0.635659 0.091 Uiso 1 1 calc R U . . .
H32B H 0.369559 0.685101 0.583725 0.091 Uiso 1 1 calc R U . . .
H32C H 0.403925 0.716345 0.652843 0.091 Uiso 1 1 calc R U . . .
C33 C 0.4894(2) 0.4487(3) 0.68530(15) 0.0596(9) Uani 1 1 d . . . . .
H33A H 0.444044 0.401644 0.667097 0.071 Uiso 1 1 calc R U . . .
H33B H 0.527799 0.385810 0.701644 0.071 Uiso 1 1 calc R U . . .
C20 C 0.8712(2) 0.7080(4) 0.56642(19) 0.0672(10) Uani 1 1 d . . . . .
C5 C 0.4607(2) 0.6456(3) 0.82615(18) 0.0654(10) Uani 1 1 d . . . . .
C30 C 0.4498(3) 1.0233(3) 0.64472(19) 0.0691(11) Uani 1 1 d . . . . .
C22 C 0.3000(3) 0.9197(3) 0.5328(2) 0.0714(11) Uani 1 1 d . . . . .
C31 C 0.4712(2) 0.7947(3) 0.51547(16) 0.0696(11) Uani 1 1 d . . . . .
H31A H 0.504395 0.833012 0.483754 0.084 Uiso 1 1 calc R U . . .
H31B H 0.423812 0.761110 0.493266 0.084 Uiso 1 1 calc R U . . .
C9 C 0.5791(2) 0.6725(4) 0.76413(19) 0.0750(11) Uani 1 1 d . . . . .
H9 H 0.609259 0.651760 0.729315 0.090 Uiso 1 1 calc R U . . .
N7 N 0.3007(2) 0.8622(4) 0.47414(19) 0.1041(12) Uani 1 1 d . . . . .
C35 C 0.7057(2) 0.4897(4) 0.52852(18) 0.0750(11) Uani 1 1 d . . . . .
H35A H 0.718284 0.408387 0.549287 0.090 Uiso 1 1 calc R U . . .
H35B H 0.694547 0.472073 0.483493 0.090 Uiso 1 1 calc R U . . .
C2 C 0.2501(2) 0.4451(4) 0.76945(18) 0.0780(11) Uani 1 1 d . . . . .
H2 H 0.236491 0.503556 0.800789 0.094 Uiso 1 1 calc R U . . .
C36 C 0.6245(2) 0.7040(4) 0.46652(17) 0.0815(12) Uani 1 1 d . . . . .
H36A H 0.647916 0.785238 0.478269 0.122 Uiso 1 1 calc R U . . .
H36B H 0.583303 0.716986 0.433877 0.122 Uiso 1 1 calc R U . . .
H36C H 0.664628 0.648316 0.450598 0.122 Uiso 1 1 calc R U . . .
C29 C 0.4823(3) 1.0903(4) 0.6974(2) 0.0870(13) Uani 1 1 d . . . . .
H29 H 0.450337 1.140160 0.722812 0.104 Uiso 1 1 calc R U . . .
C18 C 0.8686(3) 0.8494(4) 0.6546(2) 0.0899(14) Uani 1 1 d . . . . .
H18 H 0.892033 0.913063 0.680336 0.108 Uiso 1 1 calc R U . . .
C26 C 0.5796(3) 0.9383(3) 0.6202(2) 0.0805(12) Uani 1 1 d . . . . .
H26 H 0.611652 0.888224 0.594930 0.097 Uiso 1 1 calc R U . . .
C1 C 0.2604(3) 0.2871(4) 0.68939(19) 0.0827(12) Uani 1 1 d . . . . .
H1 H 0.252660 0.223380 0.658571 0.099 Uiso 1 1 calc R U . . .
C34 C 0.6526(2) 0.3884(4) 0.64900(18) 0.0879(13) Uani 1 1 d . . . . .
H34A H 0.645592 0.399832 0.693937 0.132 Uiso 1 1 calc R U . . .
H34B H 0.707733 0.400618 0.640143 0.132 Uiso 1 1 calc R U . . .
H34C H 0.636510 0.303145 0.636615 0.132 Uiso 1 1 calc R U . . .
C19 C 0.9087(2) 0.8043(4) 0.6035(2) 0.0862(13) Uani 1 1 d . . . . .
H19 H 0.958454 0.836221 0.593835 0.103 Uiso 1 1 calc R U . . .
C8 C 0.6046(3) 0.7643(4) 0.8092(2) 0.0890(13) Uani 1 1 d . . . . .
H8 H 0.652846 0.806033 0.804166 0.107 Uiso 1 1 calc R U . . .
C11 C 0.8053(2) 0.3564(4) 0.3631(2) 0.0904(13) Uani 1 1 d . . . . .
H11 H 0.768953 0.319336 0.333780 0.109 Uiso 1 1 calc R U . . .
C7 C 0.5596(3) 0.7951(4) 0.8614(2) 0.0934(14) Uani 1 1 d . . . . .
H7 H 0.578304 0.857399 0.890211 0.112 Uiso 1 1 calc R U . . .
C6 C 0.4886(3) 0.7360(4) 0.8714(2) 0.0895(13) Uani 1 1 d . . . . .
H6 H 0.459708 0.755075 0.907137 0.107 Uiso 1 1 calc R U . . .
C13 C 0.9170(2) 0.4240(4) 0.42512(19) 0.0891(13) Uani 1 1 d . . . . .
H13 H 0.966479 0.441678 0.444842 0.107 Uiso 1 1 calc R U . . .
C16 C 0.7564(2) 0.7126(4) 0.63300(19) 0.0864(13) Uani 1 1 d . . . . .
H16 H 0.705967 0.683560 0.642562 0.104 Uiso 1 1 calc R U . . .
C17 C 0.7946(3) 0.8034(4) 0.6691(2) 0.0958(14) Uani 1 1 d . . . . .
H17 H 0.770162 0.835635 0.704792 0.115 Uiso 1 1 calc R U . . .
C28 C 0.5625(3) 1.0804(4) 0.7103(2) 0.0971(15) Uani 1 1 d . . . . .
H28 H 0.585419 1.123597 0.745427 0.117 Uiso 1 1 calc R U . . .
C27 C 0.6107(3) 1.0063(4) 0.6717(2) 0.0981(15) Uani 1 1 d . . . . .
H27 H 0.665283 1.002983 0.681157 0.118 Uiso 1 1 calc R U . . .
C23 C 0.2273(3) 0.9558(4) 0.5493(2) 0.1068(16) Uani 1 1 d . . . . .
H23 H 0.217206 0.997216 0.587492 0.128 Uiso 1 1 calc R U . . .
C21 C 0.2281(3) 0.8577(5) 0.4489(2) 0.1190(18) Uani 1 1 d . . . . .
H21 H 0.216852 0.822915 0.408596 0.143 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
S1 C2 1.686(4) . ?
S1 C1 1.694(4) . ?
S2 C11 1.678(4) . ?
S2 C13 1.685(4) . ?
S3 C23 1.675(4) . ?
S3 C21 1.680(5) . ?
N3 C4 1.380(4) . ?
N3 C10 1.381(4) . ?
N3 C33 1.461(4) . ?
N6 C14 1.368(4) . ?
N6 C15 1.390(4) . ?
N6 C35 1.470(4) . ?
N9 C24 1.382(4) . ?
N9 C25 1.390(4) . ?
N9 C31 1.473(4) . ?
N2 C4 1.312(4) . ?
N2 C5 1.374(4) . ?
N5 C14 1.314(4) . ?
N5 C20 1.382(5) . ?
N8 C24 1.312(4) . ?
N8 C30 1.380(5) . ?
C39 C40 1.400(4) . ?
C39 C38 1.410(4) . ?
C39 C33 1.515(4) . ?
C38 C37 1.406(4) . ?
C38 C32 1.504(4) . ?
N1 C1 1.295(4) . ?
N1 C3 1.376(4) . ?
N4 C11 1.301(4) . ?
N4 C12 1.378(4) . ?
C40 C41 1.398(4) . ?
C40 C34 1.524(4) . ?
C4 C3 1.462(5) . ?
C41 C42 1.404(4) . ?
C41 C35 1.513(4) . ?
C37 C42 1.385(4) . ?
C37 C31 1.530(4) . ?
C42 C36 1.528(4) . ?
C10 C9 1.386(5) . ?
C10 C5 1.402(5) . ?
C15 C20 1.387(5) . ?
C15 C16 1.398(5) . ?
C12 C13 1.330(5) . ?
C12 C14 1.471(5) . ?
C3 C2 1.357(5) . ?
C24 C22 1.454(5) . ?
C25 C26 1.381(5) . ?
C25 C30 1.391(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C20 C19 1.399(5) . ?
C5 C6 1.401(5) . ?
C30 C29 1.394(5) . ?
C22 C23 1.337(5) . ?
C22 N7 1.365(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C9 C8 1.396(5) . ?
C9 H9 0.9300 . ?
N7 C21 1.308(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C2 H2 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C29 C28 1.367(5) . ?
C29 H29 0.9300 . ?
C18 C19 1.372(5) . ?
C18 C17 1.377(6) . ?
C18 H18 0.9300 . ?
C26 C27 1.373(5) . ?
C26 H26 0.9300 . ?
C1 H1 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C19 H19 0.9300 . ?
C8 C7 1.393(6) . ?
C8 H8 0.9300 . ?
C11 H11 0.9300 . ?
C7 C6 1.365(5) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C13 H13 0.9300 . ?
C16 C17 1.354(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C28 C27 1.401(6) . ?
C28 H28 0.9300 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C21 H21 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
C2 S1 C1 88.5(2) . . ?
C11 S2 C13 88.3(2) . . ?
C23 S3 C21 88.2(2) . . ?
C4 N3 C10 105.8(3) . . ?
C4 N3 C33 127.2(3) . . ?
C10 N3 C33 126.5(3) . . ?
C14 N6 C15 106.0(3) . . ?
C14 N6 C35 124.9(3) . . ?
C15 N6 C35 128.9(3) . . ?
C24 N9 C25 106.0(3) . . ?
C24 N9 C31 129.4(3) . . ?
C25 N9 C31 124.1(3) . . ?
C4 N2 C5 105.2(3) . . ?
C14 N5 C20 104.6(3) . . ?
C24 N8 C30 105.0(3) . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 C33 119.9(3) . . ?
C38 C39 C33 119.5(3) . . ?
C37 C38 C39 119.2(3) . . ?
C37 C38 C32 121.1(3) . . ?
C39 C38 C32 119.8(3) . . ?
C1 N1 C3 110.4(3) . . ?
C11 N4 C12 108.8(3) . . ?
C41 C40 C39 119.2(3) . . ?
C41 C40 C34 120.0(3) . . ?
C39 C40 C34 120.7(3) . . ?
N2 C4 N3 113.2(3) . . ?
N2 C4 C3 121.3(3) . . ?
N3 C4 C3 125.3(3) . . ?
C40 C41 C42 120.6(3) . . ?
C40 C41 C35 119.1(3) . . ?
C42 C41 C35 120.2(3) . . ?
C42 C37 C38 120.4(3) . . ?
C42 C37 C31 120.4(3) . . ?
C38 C37 C31 119.2(3) . . ?
C37 C42 C41 119.8(3) . . ?
C37 C42 C36 121.9(3) . . ?
C41 C42 C36 118.3(3) . . ?
N3 C10 C9 132.4(4) . . ?
N3 C10 C5 105.6(3) . . ?
C9 C10 C5 121.9(4) . . ?
C20 C15 N6 105.4(3) . . ?
C20 C15 C16 121.3(4) . . ?
N6 C15 C16 133.3(4) . . ?
C13 C12 N4 114.3(4) . . ?
C13 C12 C14 125.3(4) . . ?
N4 C12 C14 120.5(3) . . ?
N5 C14 N6 113.4(3) . . ?
N5 C14 C12 121.5(4) . . ?
N6 C14 C12 125.0(3) . . ?
C2 C3 N1 113.0(3) . . ?
C2 C3 C4 123.9(3) . . ?
N1 C3 C4 123.0(3) . . ?
N8 C24 N9 113.0(4) . . ?
N8 C24 C22 120.3(4) . . ?
N9 C24 C22 126.7(4) . . ?
C26 C25 N9 132.6(4) . . ?
C26 C25 C30 122.3(4) . . ?
N9 C25 C30 105.1(4) . . ?
C38 C32 H32A 109.5 . . ?
C38 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C38 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 C39 116.9(3) . . ?
N3 C33 H33A 108.1 . . ?
C39 C33 H33A 108.1 . . ?
N3 C33 H33B 108.1 . . ?
C39 C33 H33B 108.1 . . ?
H33A C33 H33B 107.3 . . ?
N5 C20 C15 110.6(3) . . ?
N5 C20 C19 128.9(4) . . ?
C15 C20 C19 120.5(4) . . ?
N2 C5 C6 129.5(4) . . ?
N2 C5 C10 110.2(3) . . ?
C6 C5 C10 120.3(4) . . ?
N8 C30 C25 110.8(4) . . ?
N8 C30 C29 128.9(4) . . ?
C25 C30 C29 120.2(4) . . ?
C23 C22 N7 113.5(4) . . ?
C23 C22 C24 124.4(4) . . ?
N7 C22 C24 122.0(4) . . ?
N9 C31 C37 113.4(3) . . ?
N9 C31 H31A 108.9 . . ?
C37 C31 H31A 108.9 . . ?
N9 C31 H31B 108.9 . . ?
C37 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C10 C9 C8 116.5(4) . . ?
C10 C9 H9 121.8 . . ?
C8 C9 H9 121.8 . . ?
C21 N7 C22 109.5(4) . . ?
N6 C35 C41 115.8(3) . . ?
N6 C35 H35A 108.3 . . ?
C41 C35 H35A 108.3 . . ?
N6 C35 H35B 108.3 . . ?
C41 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C3 C2 S1 112.0(3) . . ?
C3 C2 H2 124.0 . . ?
S1 C2 H2 124.0 . . ?
C42 C36 H36A 109.5 . . ?
C42 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C42 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C28 C29 C30 117.9(4) . . ?
C28 C29 H29 121.1 . . ?
C30 C29 H29 121.1 . . ?
C19 C18 C17 122.0(4) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C27 C26 C25 116.8(4) . . ?
C27 C26 H26 121.6 . . ?
C25 C26 H26 121.6 . . ?
N1 C1 S1 116.0(3) . . ?
N1 C1 H1 122.0 . . ?
S1 C1 H1 122.0 . . ?
C40 C34 H34A 109.5 . . ?
C40 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C40 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C19 C20 116.9(4) . . ?
C18 C19 H19 121.5 . . ?
C20 C19 H19 121.5 . . ?
C7 C8 C9 121.8(4) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
N4 C11 S2 116.7(3) . . ?
N4 C11 H11 121.6 . . ?
S2 C11 H11 121.6 . . ?
C6 C7 C8 121.5(4) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C6 C5 117.9(4) . . ?
C7 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
C12 C13 S2 111.9(3) . . ?
C12 C13 H13 124.0 . . ?
S2 C13 H13 124.0 . . ?
C17 C16 C15 117.2(4) . . ?
C17 C16 H16 121.4 . . ?
C15 C16 H16 121.4 . . ?
C16 C17 C18 122.0(4) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C29 C28 C27 121.1(4) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C26 C27 C28 121.8(4) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C22 C23 S3 112.7(4) . . ?
C22 C23 H23 123.7 . . ?
S3 C23 H23 123.7 . . ?
N7 C21 S3 116.1(4) . . ?
N7 C21 H21 121.9 . . ?
S3 C21 H21 121.9 . . ?

_refine_diff_density_max         0.182
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.046



####################################################################### 
# 
# 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_TXy
_database_code_depnum_ccdc_archive 'CCDC 2212949'
loop_
_audit_author_name
_audit_author_address
'Malaichamy Sathiyendiran'
;university of hyderabad
India
;
_audit_update_record             
;
2023-04-02 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H31 N9 S3'
_chemical_formula_sum            'C41 H31 N9 S3'
_chemical_formula_weight         745.93

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                   16.2520(5)
_cell_length_b                   9.0790(3)
_cell_length_c                   23.6755(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.965(3)
_cell_angle_gamma                90
_cell_volume                     3480.26(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    11614
_cell_measurement_theta_min      2.3980
_cell_measurement_theta_max      23.1990

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.260
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58603
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32677
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.404
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_full        24.994
_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 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6113
_reflns_number_gt                3726
_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       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0947P)²+1.4396P] 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         6113
_refine_ls_number_parameters     480
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1051
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1993
_refine_ls_wR_factor_gt          0.1678
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001

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 0.43233(7) 0.85098(14) 0.20272(5) 0.0880(4) Uani 1 1 d . . . . .
S2 S 0.61272(8) 0.20633(15) 0.01281(5) 0.0966(4) Uani 1 1 d . . . . .
S3 S 0.79623(9) 0.43039(17) 0.60632(5) 0.1028(5) Uani 1 1 d . . . . .
N9 N 0.59337(17) 0.5241(3) 0.43838(11) 0.0528(7) Uani 1 1 d . . . . .
N3 N 0.70414(18) 0.6433(3) 0.17764(12) 0.0572(8) Uani 1 1 d . . . . .
N6 N 0.44440(19) 0.3465(3) 0.16931(12) 0.0592(8) Uani 1 1 d . . . . .
N8 N 0.5784(2) 0.6719(3) 0.51336(12) 0.0616(8) Uani 1 1 d . . . . .
N5 N 0.40227(19) 0.4619(3) 0.08761(12) 0.0651(8) Uani 1 1 d . . . . .
N2 N 0.6376(2) 0.6972(3) 0.09306(12) 0.0670(9) Uani 1 1 d . . . . .
N7 N 0.7520(2) 0.4231(4) 0.50103(13) 0.0744(9) Uani 1 1 d . . . . .
C32 C 0.6686(2) 0.4905(4) 0.32178(13) 0.0501(8) Uani 1 1 d . . . . .
C33 C 0.6114(2) 0.3999(3) 0.34558(13) 0.0469(8) Uani 1 1 d . . . . .
C31 C 0.66425(19) 0.5091(4) 0.26248(13) 0.0477(8) Uani 1 1 d . . . . .
C35 C 0.5492(2) 0.3364(3) 0.25231(13) 0.0479(8) Uani 1 1 d . . . . .
C34 C 0.5510(2) 0.3215(3) 0.31118(13) 0.0495(8) Uani 1 1 d . . . . .
C36 C 0.6057(2) 0.4301(4) 0.22928(13) 0.0522(9) Uani 1 1 d . . . . .
H36 H 0.603881 0.439726 0.190077 0.063 Uiso 1 1 calc R U . . .
N4 N 0.5259(2) 0.1365(4) 0.09335(14) 0.0758(10) Uani 1 1 d . . . . .
C27 C 0.6210(2) 0.5647(4) 0.49288(14) 0.0553(9) Uani 1 1 d . . . . .
C26 C 0.5266(2) 0.6151(4) 0.42294(15) 0.0545(9) Uani 1 1 d . . . . .
N1 N 0.5862(2) 0.8315(4) 0.23151(15) 0.0832(11) Uani 1 1 d . . . . .
C28 C 0.6924(2) 0.5008(4) 0.52589(14) 0.0568(9) Uani 1 1 d . . . . .
C39 C 0.6141(2) 0.3858(4) 0.40968(13) 0.0565(9) Uani 1 1 d . . . . .
H39A H 0.575732 0.309633 0.419015 0.068 Uiso 1 1 calc R U . . .
H39B H 0.669103 0.354876 0.424132 0.068 Uiso 1 1 calc R U . . .
C17 C 0.4537(2) 0.3666(4) 0.11320(15) 0.0587(9) Uani 1 1 d . . . . .
C21 C 0.5189(2) 0.7057(4) 0.47020(16) 0.0606(9) Uani 1 1 d . . . . .
C6 C 0.7496(2) 0.5761(4) 0.13628(16) 0.0611(10) Uani 1 1 d . . . . .
C8 C 0.5736(2) 0.7765(4) 0.17653(16) 0.0616(10) Uani 1 1 d . . . . .
C18 C 0.5130(2) 0.2852(4) 0.08237(16) 0.0596(9) Uani 1 1 d . . . . .
C37 C 0.7225(2) 0.6162(4) 0.23768(14) 0.0579(9) Uani 1 1 d . . . . .
H37A H 0.720526 0.709065 0.257772 0.069 Uiso 1 1 calc R U . . .
H37B H 0.778309 0.578279 0.243962 0.069 Uiso 1 1 calc R U . . .
C16 C 0.3789(2) 0.4383(4) 0.18147(17) 0.0638(10) Uani 1 1 d . . . . .
C1 C 0.7085(2) 0.6103(4) 0.08484(16) 0.0608(9) Uani 1 1 d . . . . .
C41 C 0.4900(2) 0.2532(4) 0.21126(14) 0.0600(10) Uani 1 1 d . . . . .
H41A H 0.520744 0.180580 0.191656 0.072 Uiso 1 1 calc R U . . .
H41B H 0.450824 0.200799 0.232544 0.072 Uiso 1 1 calc R U . . .
C7 C 0.6401(2) 0.7092(4) 0.14800(16) 0.0623(10) Uani 1 1 d . . . . .
C38 C 0.7363(2) 0.5684(4) 0.35857(14) 0.0632(10) Uani 1 1 d . . . . .
H38A H 0.722719 0.670861 0.361530 0.095 Uiso 1 1 calc R U . . .
H38B H 0.787717 0.558693 0.341762 0.095 Uiso 1 1 calc R U . . .
H38C H 0.741328 0.524936 0.395666 0.095 Uiso 1 1 calc R U . . .
C11 C 0.3535(2) 0.5075(4) 0.13069(17) 0.0660(10) Uani 1 1 d . . . . .
C3 C 0.8062(2) 0.4657(4) 0.03684(17) 0.0690(11) Uani 1 1 d . . . . .
H3 H 0.824617 0.425083 0.004142 0.083 Uiso 1 1 calc R U . . .
C40 C 0.4895(2) 0.2258(4) 0.33865(15) 0.0663(10) Uani 1 1 d . . . . .
H40A H 0.518167 0.147354 0.359203 0.100 Uiso 1 1 calc R U . . .
H40B H 0.450775 0.185002 0.309902 0.100 Uiso 1 1 calc R U . . .
H40C H 0.460435 0.284190 0.364272 0.100 Uiso 1 1 calc R U . . .
C5 C 0.8194(2) 0.4915(4) 0.14047(18) 0.0692(11) Uani 1 1 d . . . . .
H5 H 0.846886 0.469620 0.175556 0.083 Uiso 1 1 calc R U . . .
C25 C 0.4765(2) 0.6340(4) 0.37288(17) 0.0690(11) Uani 1 1 d . . . . .
H25 H 0.482264 0.575346 0.341251 0.083 Uiso 1 1 calc R U . . .
C2 C 0.7367(3) 0.5550(4) 0.03520(16) 0.0728(11) Uani 1 1 d . . . . .
H2 H 0.708567 0.578207 0.000451 0.087 Uiso 1 1 calc R U . . .
C4 C 0.8476(3) 0.4398(4) 0.09119(18) 0.0741(11) Uani 1 1 d . . . . .
H4 H 0.896162 0.385195 0.093530 0.089 Uiso 1 1 calc R U . . .
C22 C 0.4581(3) 0.8152(4) 0.46775(19) 0.0748(11) Uani 1 1 d . . . . .
H22 H 0.452005 0.874831 0.499061 0.090 Uiso 1 1 calc R U . . .
C10 C 0.4930(2) 0.7842(5) 0.15476(17) 0.0750(11) Uani 1 1 d . . . . .
H10 H 0.474243 0.756163 0.118122 0.090 Uiso 1 1 calc R U . . .
C24 C 0.4177(3) 0.7443(5) 0.37240(19) 0.0799(12) Uani 1 1 d . . . . .
H24 H 0.383243 0.759531 0.339493 0.096 Uiso 1 1 calc R U . . .
C9 C 0.5162(3) 0.8720(5) 0.24817(19) 0.0818(13) Uani 1 1 d . . . . .
H9 H 0.512493 0.911311 0.284129 0.098 Uiso 1 1 calc R U . . .
C20 C 0.5772(3) 0.0835(5) 0.05912(17) 0.0754(12) Uani 1 1 d . . . . .
H20 H 0.593272 -0.014850 0.059986 0.091 Uiso 1 1 calc R U . . .
C12 C 0.2868(3) 0.6044(5) 0.1276(2) 0.0786(12) Uani 1 1 d . . . . .
H12 H 0.268464 0.649467 0.093498 0.094 Uiso 1 1 calc R U . . .
C30 C 0.8096(3) 0.3804(5) 0.53938(17) 0.0809(12) Uani 1 1 d . . . . .
H30 H 0.855072 0.325922 0.530257 0.097 Uiso 1 1 calc R U . . .
C15 C 0.3415(3) 0.4641(5) 0.23027(19) 0.0828(12) Uani 1 1 d . . . . .
H15 H 0.359997 0.419257 0.264338 0.099 Uiso 1 1 calc R U . . .
C23 C 0.4082(3) 0.8337(5) 0.4194(2) 0.0822(13) Uani 1 1 d . . . . .
H23 H 0.367529 0.906060 0.417524 0.099 Uiso 1 1 calc R U . . .
C19 C 0.5549(3) 0.3391(5) 0.04117(19) 0.0864(13) Uani 1 1 d . . . . .
H19 H 0.552928 0.436879 0.029386 0.104 Uiso 1 1 calc R U . . .
C29 C 0.7077(3) 0.5161(5) 0.58208(17) 0.0831(13) Uani 1 1 d . . . . .
H29 H 0.673830 0.567433 0.604944 0.100 Uiso 1 1 calc R U . . .
C13 C 0.2486(3) 0.6318(6) 0.1763(2) 0.0966(15) Uani 1 1 d . . . . .
H13 H 0.205098 0.698441 0.175542 0.116 Uiso 1 1 calc R U . . .
C14 C 0.2750(3) 0.5600(6) 0.2266(2) 0.1010(16) Uani 1 1 d . . . . .
H14 H 0.247145 0.577030 0.258676 0.121 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
S1 C9 1.673(5) . ?
S1 C10 1.680(4) . ?
S2 C20 1.699(4) . ?
S2 C19 1.702(4) . ?
S3 C30 1.681(4) . ?
S3 C29 1.692(5) . ?
N9 C27 1.379(4) . ?
N9 C26 1.387(4) . ?
N9 C39 1.481(4) . ?
N3 C7 1.345(4) . ?
N3 C6 1.415(5) . ?
N3 C37 1.448(4) . ?
N6 C17 1.362(4) . ?
N6 C16 1.402(5) . ?
N6 C41 1.458(4) . ?
N8 C27 1.312(4) . ?
N8 C21 1.379(5) . ?
N5 C17 1.314(4) . ?
N5 C11 1.407(5) . ?
N2 C7 1.303(4) . ?
N2 C1 1.424(5) . ?
N7 C30 1.305(5) . ?
N7 C28 1.372(5) . ?
C32 C33 1.396(5) . ?
C32 C31 1.410(4) . ?
C32 C38 1.518(4) . ?
C33 C34 1.412(4) . ?
C33 C39 1.520(4) . ?
C31 C36 1.381(4) . ?
C31 C37 1.511(5) . ?
C35 C36 1.397(5) . ?
C35 C34 1.398(4) . ?
C35 C41 1.510(4) . ?
C34 C40 1.514(5) . ?
C36 H36 0.9300 . ?
N4 C20 1.304(5) . ?
N4 C18 1.387(5) . ?
C27 C28 1.461(5) . ?
C26 C25 1.389(5) . ?
C26 C21 1.403(5) . ?
N1 C9 1.289(5) . ?
N1 C8 1.393(5) . ?
C28 C29 1.339(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C17 C18 1.459(5) . ?
C21 C22 1.399(5) . ?
C6 C5 1.367(5) . ?
C6 C1 1.373(5) . ?
C8 C10 1.366(5) . ?
C8 C7 1.457(5) . ?
C18 C19 1.331(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C16 C15 1.371(5) . ?
C16 C11 1.387(5) . ?
C1 C2 1.392(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C11 C12 1.394(5) . ?
C3 C2 1.389(5) . ?
C3 C4 1.419(5) . ?
C3 H3 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C5 C4 1.372(5) . ?
C5 H5 0.9300 . ?
C25 C24 1.384(5) . ?
C25 H25 0.9300 . ?
C2 H2 0.9300 . ?
C4 H4 0.9300 . ?
C22 C23 1.355(6) . ?
C22 H22 0.9300 . ?
C10 H10 0.9300 . ?
C24 C23 1.397(6) . ?
C24 H24 0.9300 . ?
C9 H9 0.9300 . ?
C20 H20 0.9300 . ?
C12 C13 1.379(6) . ?
C12 H12 0.9300 . ?
C30 H30 0.9300 . ?
C15 C14 1.385(6) . ?
C15 H15 0.9300 . ?
C23 H23 0.9300 . ?
C19 H19 0.9300 . ?
C29 H29 0.9300 . ?
C13 C14 1.392(7) . ?
C13 H13 0.9300 . ?
C14 H14 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
C9 S1 C10 89.0(2) . . ?
C20 S2 C19 88.9(2) . . ?
C30 S3 C29 88.8(2) . . ?
C27 N9 C26 105.8(3) . . ?
C27 N9 C39 125.9(3) . . ?
C26 N9 C39 126.0(3) . . ?
C7 N3 C6 104.9(3) . . ?
C7 N3 C37 132.2(3) . . ?
C6 N3 C37 122.1(3) . . ?
C17 N6 C16 105.7(3) . . ?
C17 N6 C41 130.5(3) . . ?
C16 N6 C41 123.8(3) . . ?
C27 N8 C21 104.5(3) . . ?
C17 N5 C11 103.6(3) . . ?
C7 N2 C1 103.1(3) . . ?
C30 N7 C28 110.2(3) . . ?
C33 C32 C31 119.6(3) . . ?
C33 C32 C38 121.2(3) . . ?
C31 C32 C38 119.1(3) . . ?
C32 C33 C34 121.2(3) . . ?
C32 C33 C39 119.3(3) . . ?
C34 C33 C39 119.5(3) . . ?
C36 C31 C32 118.5(3) . . ?
C36 C31 C37 122.5(3) . . ?
C32 C31 C37 119.0(3) . . ?
C36 C35 C34 119.4(3) . . ?
C36 C35 C41 117.2(3) . . ?
C34 C35 C41 123.4(3) . . ?
C35 C34 C33 118.7(3) . . ?
C35 C34 C40 121.8(3) . . ?
C33 C34 C40 119.6(3) . . ?
C31 C36 C35 122.5(3) . . ?
C31 C36 H36 118.7 . . ?
C35 C36 H36 118.7 . . ?
C20 N4 C18 109.7(4) . . ?
N8 C27 N9 113.8(3) . . ?
N8 C27 C28 121.1(3) . . ?
N9 C27 C28 125.0(3) . . ?
C25 C26 N9 133.2(3) . . ?
C25 C26 C21 121.5(3) . . ?
N9 C26 C21 105.1(3) . . ?
C9 N1 C8 109.0(4) . . ?
C29 C28 N7 113.7(4) . . ?
C29 C28 C27 124.1(4) . . ?
N7 C28 C27 122.1(3) . . ?
N9 C39 C33 113.5(3) . . ?
N9 C39 H39A 108.9 . . ?
C33 C39 H39A 108.9 . . ?
N9 C39 H39B 108.9 . . ?
C33 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
N5 C17 N6 114.7(3) . . ?
N5 C17 C18 121.6(3) . . ?
N6 C17 C18 123.6(3) . . ?
N8 C21 C26 110.8(3) . . ?
N8 C21 C22 129.5(4) . . ?
C26 C21 C22 119.7(4) . . ?
C5 C6 C1 121.9(4) . . ?
C5 C6 N3 132.2(4) . . ?
C1 C6 N3 105.9(3) . . ?
C10 C8 N1 113.2(4) . . ?
C10 C8 C7 124.8(4) . . ?
N1 C8 C7 121.9(3) . . ?
C19 C18 N4 114.6(4) . . ?
C19 C18 C17 125.6(4) . . ?
N4 C18 C17 119.7(4) . . ?
N3 C37 C31 114.1(3) . . ?
N3 C37 H37A 108.7 . . ?
C31 C37 H37A 108.7 . . ?
N3 C37 H37B 108.7 . . ?
C31 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C15 C16 C11 122.2(4) . . ?
C15 C16 N6 132.4(4) . . ?
C11 C16 N6 105.4(3) . . ?
C6 C1 C2 119.8(4) . . ?
C6 C1 N2 110.0(3) . . ?
C2 C1 N2 130.2(3) . . ?
N6 C41 C35 114.0(3) . . ?
N6 C41 H41A 108.8 . . ?
C35 C41 H41A 108.8 . . ?
N6 C41 H41B 108.8 . . ?
C35 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
N2 C7 N3 116.1(4) . . ?
N2 C7 C8 122.5(3) . . ?
N3 C7 C8 121.1(3) . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C16 C11 C12 120.2(4) . . ?
C16 C11 N5 110.6(3) . . ?
C12 C11 N5 129.2(4) . . ?
C2 C3 C4 116.3(4) . . ?
C2 C3 H3 121.9 . . ?
C4 C3 H3 121.9 . . ?
C34 C40 H40A 109.5 . . ?
C34 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C34 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C4 C5 C6 117.8(4) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C24 C25 C26 116.7(4) . . ?
C24 C25 H25 121.7 . . ?
C26 C25 H25 121.7 . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C5 C4 C3 123.2(4) . . ?
C5 C4 H4 118.4 . . ?
C3 C4 H4 118.4 . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C8 C10 S1 111.3(3) . . ?
C8 C10 H10 124.4 . . ?
S1 C10 H10 124.4 . . ?
C25 C24 C23 122.6(4) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
N1 C9 S1 117.5(3) . . ?
N1 C9 H9 121.2 . . ?
S1 C9 H9 121.2 . . ?
N4 C20 S2 115.4(3) . . ?
N4 C20 H20 122.3 . . ?
S2 C20 H20 122.3 . . ?
C13 C12 C11 118.3(4) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
N7 C30 S3 115.6(4) . . ?
N7 C30 H30 122.2 . . ?
S3 C30 H30 122.2 . . ?
C16 C15 C14 117.1(4) . . ?
C16 C15 H15 121.5 . . ?
C14 C15 H15 121.5 . . ?
C22 C23 C24 120.1(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C18 C19 S2 111.3(3) . . ?
C18 C19 H19 124.3 . . ?
S2 C19 H19 124.3 . . ?
C28 C29 S3 111.6(4) . . ?
C28 C29 H29 124.2 . . ?
S3 C29 H29 124.2 . . ?
C12 C13 C14 120.3(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 121.9(5) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?

_refine_diff_density_max         0.335
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.049



####################################################################### 
# 
# 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_TEt
_database_code_depnum_ccdc_archive 'CCDC 2212948'
loop_
_audit_author_name
_audit_author_address
'Malaichamy Sathiyendiran'
;university of hyderabad
India
;
_audit_update_record             
;
2023-04-05 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H39 N9 S3.1[CHCl3]'
_chemical_formula_sum            'C45 H39 N9 S3'
_chemical_formula_weight         802.03

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.1814(3)
_cell_length_b                   14.2429(4)
_cell_length_c                   16.0263(5)
_cell_angle_alpha                65.064(3)
_cell_angle_beta                 71.346(3)
_cell_angle_gamma                81.023(2)
_cell_volume                     2192.11(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10782
_cell_measurement_theta_min      1.9200
_cell_measurement_theta_max      22.9940

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.211
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62434
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_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  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42010
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.923
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             7719
_reflns_number_gt                4831
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_refine_special_details          
;         
The structure contains solvent accessible voids.  
A solvent mask was calculated and 119 electrons were found in a volume of 358 VA3 in 
1 void per unit cell.This is consistent with the presence of 1CHCl3 per 
asymmetric unit which account for 119 electrons per unit cell
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0686P)²+1.0542P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0047(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7719
_refine_ls_number_parameters     564
_refine_ls_number_restraints     283
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1704
_refine_ls_wR_factor_gt          0.1509
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.043
_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
S1 S 1.1361(9) 0.1767(3) -0.1556(3) 0.090(2) Uani 0.430(10) 1 d D U P A 1
S1A S 1.0567(6) 0.1836(2) -0.1589(2) 0.0765(12) Uani 0.570(10) 1 d D U P A 2
S2 S 0.18151(11) 0.71329(11) 0.29567(9) 0.0882(4) Uani 1 1 d . . . . .
S3 S 0.60913(11) -0.20798(9) 0.81523(8) 0.0781(4) Uani 1 1 d . . . . .
N1 N 0.8380(2) 0.07446(19) 0.51090(18) 0.0381(6) Uani 1 1 d . . . . .
N2 N 0.8901(2) 0.0531(2) 0.64237(19) 0.0434(7) Uani 1 1 d . . . . .
N3 N 0.9578(3) 0.3437(2) 0.08158(18) 0.0442(7) Uani 1 1 d . . . . .
N4 N 1.1673(3) 0.3390(2) 0.0132(2) 0.0640(9) Uani 1 1 d . . . . .
N5 N 0.5550(2) 0.48626(19) 0.37818(18) 0.0381(6) Uani 1 1 d . . . . .
N6 N 0.5645(2) 0.6536(2) 0.35227(19) 0.0438(7) Uani 1 1 d . . . . .
N7 N 0.3044(3) 0.5411(3) 0.3333(3) 0.0724(10) Uani 1 1 d . . . . .
N8 N 0.6272(3) -0.0751(2) 0.6455(2) 0.0534(8) Uani 1 1 d . . . . .
N9 N 0.9673(12) 0.1891(13) -0.0121(11) 0.077(3) Uani 0.430(10) 1 d D U P A 1
N9A N 0.9257(10) 0.2002(9) -0.0031(8) 0.077(3) Uani 0.570(10) 1 d D U P A 2
C1 C 0.6693(3) 0.6004(2) 0.3790(2) 0.0409(8) Uani 1 1 d . . . . .
C2 C 0.7687(3) 0.6356(3) 0.3927(2) 0.0504(9) Uani 1 1 d . . . . .
H2 H 0.771950 0.706173 0.381753 0.061 Uiso 1 1 calc R U . . .
C3 C 0.8611(3) 0.5661(3) 0.4220(3) 0.0582(10) Uani 1 1 d . . . . .
H3 H 0.928807 0.588853 0.432044 0.070 Uiso 1 1 calc R U . . .
C4 C 0.8577(3) 0.4622(3) 0.4376(3) 0.0567(10) Uani 1 1 d . . . . .
H4 H 0.923702 0.416022 0.457740 0.068 Uiso 1 1 calc R U . . .
C5 C 0.7618(3) 0.4246(3) 0.4247(2) 0.0467(8) Uani 1 1 d . . . . .
H5 H 0.760276 0.354054 0.434784 0.056 Uiso 1 1 calc R U . . .
C6 C 0.6661(3) 0.4961(3) 0.3958(2) 0.0404(8) Uani 1 1 d . . . . .
C7 C 0.4989(3) 0.5837(3) 0.3533(2) 0.0422(8) Uani 1 1 d . . . . .
C8 C 0.3767(3) 0.6112(3) 0.3324(2) 0.0512(9) Uani 1 1 d . . . . .
C9 C 0.3241(4) 0.7083(3) 0.3132(3) 0.0680(11) Uani 1 1 d . . . . .
H9 H 0.362121 0.765294 0.310170 0.082 Uiso 1 1 calc R U . . .
C10 C 0.2000(4) 0.5844(4) 0.3158(4) 0.0898(16) Uani 1 1 d . . . . .
H10 H 0.137627 0.547497 0.314069 0.108 Uiso 1 1 calc R U . . .
C11 C 0.9370(3) 0.1407(2) 0.4797(2) 0.0387(8) Uani 1 1 d . . . . .
C12 C 1.0017(3) 0.2094(3) 0.3897(2) 0.0458(8) Uani 1 1 d . . . . .
H12 H 0.981044 0.218693 0.333555 0.055 Uiso 1 1 calc R U . . .
C13 C 1.0978(3) 0.2639(3) 0.3850(3) 0.0479(9) Uani 1 1 d . . . . .
H13 H 1.144224 0.311338 0.324419 0.057 Uiso 1 1 calc R U . . .
C14 C 1.1276(3) 0.2501(3) 0.4680(3) 0.0478(9) Uani 1 1 d . . . . .
H14 H 1.193870 0.288659 0.462526 0.057 Uiso 1 1 calc R U . . .
C15 C 1.0638(3) 0.1826(2) 0.5566(3) 0.0451(8) Uani 1 1 d . . . . .
H15 H 1.084573 0.174088 0.612382 0.054 Uiso 1 1 calc R U . . .
C16 C 0.9667(3) 0.1262(2) 0.5630(2) 0.0417(8) Uani 1 1 d . . . . .
C17 C 0.8157(3) 0.0234(2) 0.6085(2) 0.0401(8) Uani 1 1 d . . . . .
C18 C 0.7233(3) -0.0577(2) 0.6719(2) 0.0432(8) Uani 1 1 d . . . . .
C19 C 0.7266(4) -0.1223(3) 0.7619(3) 0.0695(11) Uani 1 1 d . . . . .
H19 H 0.787126 -0.119807 0.791137 0.083 Uiso 1 1 calc R U . . .
C20 C 0.5601(4) -0.1516(3) 0.7142(3) 0.0575(10) Uani 1 1 d . . . . .
H20 H 0.488747 -0.174537 0.708594 0.069 Uiso 1 1 calc R U . . .
C21 C 1.0127(3) 0.4006(2) 0.1119(2) 0.0420(8) Uani 1 1 d . . . . .
C22 C 0.9614(3) 0.4556(3) 0.1700(2) 0.0466(8) Uani 1 1 d . . . . .
H22 H 0.873099 0.458903 0.198769 0.056 Uiso 1 1 calc R U . . .
C23 C 1.0461(3) 0.5050(3) 0.1836(2) 0.0537(9) Uani 1 1 d . . . . .
H23 H 1.014741 0.544036 0.222051 0.064 Uiso 1 1 calc R U . . .
C24 C 1.1763(3) 0.4995(3) 0.1427(3) 0.0587(10) Uani 1 1 d . . . . .
H24 H 1.231481 0.534069 0.154265 0.070 Uiso 1 1 calc R U . . .
C25 C 1.2255(3) 0.4443(3) 0.0858(3) 0.0571(10) Uani 1 1 d . . . . .
H25 H 1.313978 0.440073 0.058170 0.069 Uiso 1 1 calc R U . . .
C26 C 1.1416(3) 0.3950(3) 0.0700(2) 0.0510(9) Uani 1 1 d . . . . .
C27 C 1.0549(4) 0.3114(3) 0.0214(3) 0.0576(10) Uani 1 1 d D . . . .
C28 C 1.0617(18) 0.254(2) -0.0347(16) 0.075(4) Uani 0.430(10) 1 d D U P A 1
C28A C 1.0306(12) 0.2556(14) -0.0334(11) 0.065(3) Uani 0.570(10) 1 d D U P A 2
C29 C 1.1677(14) 0.2481(10) -0.1046(9) 0.087(3) Uani 0.430(10) 1 d D U P A 1
H29 H 1.245914 0.279110 -0.121469 0.105 Uiso 0.430(10) 1 calc R U P A 1
C29A C 1.1082(10) 0.2604(7) -0.1190(6) 0.076(3) Uani 0.570(10) 1 d D U P A 2
H29A H 1.181702 0.300924 -0.152914 0.091 Uiso 0.570(10) 1 calc R U P A 2
C30 C 0.9971(13) 0.1487(11) -0.0757(10) 0.079(3) Uani 0.430(10) 1 d D U P A 1
H30 H 0.941028 0.105081 -0.075933 0.095 Uiso 0.430(10) 1 calc R U P A 1
C30A C 0.9340(11) 0.1562(8) -0.0636(7) 0.077(2) Uani 0.570(10) 1 d D U P A 2
H30A H 0.871264 0.110688 -0.051932 0.092 Uiso 0.570(10) 1 calc R U P A 2
C31 C 0.6671(3) 0.3553(2) 0.2504(2) 0.0375(7) Uani 1 1 d . . . . .
C32 C 0.7589(3) 0.2913(2) 0.2155(2) 0.0367(7) Uani 1 1 d . . . . .
C33 C 0.7922(3) 0.1944(2) 0.2800(2) 0.0382(8) Uani 1 1 d . . . . .
C34 C 0.7353(3) 0.1640(2) 0.3787(2) 0.0355(7) Uani 1 1 d . . . . .
C35 C 0.6411(3) 0.2266(2) 0.4140(2) 0.0358(7) Uani 1 1 d . . . . .
C36 C 0.6086(3) 0.3230(2) 0.3490(2) 0.0371(7) Uani 1 1 d . . . . .
C37 C 0.6269(3) 0.4586(2) 0.1820(2) 0.0426(8) Uani 1 1 d . . . . .
H37A H 0.701585 0.490892 0.127952 0.051 Uiso 1 1 calc R U . . .
H37B H 0.594637 0.505376 0.216186 0.051 Uiso 1 1 calc R U . . .
C38 C 0.5249(3) 0.4479(3) 0.1420(2) 0.0512(9) Uani 1 1 d . . . . .
H38A H 0.499767 0.516634 0.100950 0.077 Uiso 1 1 calc R U . . .
H38B H 0.451385 0.414462 0.195186 0.077 Uiso 1 1 calc R U . . .
H38C H 0.558214 0.405567 0.104266 0.077 Uiso 1 1 calc R U . . .
C39 C 0.5072(3) 0.3909(2) 0.3868(2) 0.0416(8) Uani 1 1 d . . . . .
H39A H 0.443015 0.410092 0.351366 0.050 Uiso 1 1 calc R U . . .
H39B H 0.464788 0.350245 0.455229 0.050 Uiso 1 1 calc R U . . .
C40 C 0.5719(3) 0.1895(2) 0.5194(2) 0.0384(7) Uani 1 1 d . . . . .
H40A H 0.554564 0.249040 0.538596 0.046 Uiso 1 1 calc R U . . .
H40B H 0.626312 0.138879 0.556694 0.046 Uiso 1 1 calc R U . . .
C41 C 0.4464(3) 0.1387(3) 0.5441(2) 0.0489(9) Uani 1 1 d . . . . .
H41A H 0.393692 0.187469 0.505178 0.073 Uiso 1 1 calc R U . . .
H41B H 0.402051 0.119978 0.612251 0.073 Uiso 1 1 calc R U . . .
H41C H 0.463584 0.076202 0.530405 0.073 Uiso 1 1 calc R U . . .
C42 C 0.7738(3) 0.0613(2) 0.4493(2) 0.0393(8) Uani 1 1 d . . . . .
H42A H 0.697476 0.019801 0.490450 0.047 Uiso 1 1 calc R U . . .
H42B H 0.830734 0.022168 0.413007 0.047 Uiso 1 1 calc R U . . .
C43 C 0.8849(3) 0.1224(2) 0.2413(2) 0.0437(8) Uani 1 1 d . . . . .
H43A H 0.940049 0.086947 0.283736 0.052 Uiso 1 1 calc R U . . .
H43B H 0.939012 0.163636 0.176706 0.052 Uiso 1 1 calc R U . . .
C44 C 0.8169(4) 0.0415(3) 0.2350(3) 0.0609(10) Uani 1 1 d . . . . .
H44A H 0.879279 -0.002071 0.207776 0.091 Uiso 1 1 calc R U . . .
H44B H 0.761197 0.076442 0.193810 0.091 Uiso 1 1 calc R U . . .
H44C H 0.766653 -0.001749 0.299343 0.091 Uiso 1 1 calc R U . . .
C45 C 0.8215(3) 0.3247(3) 0.1092(2) 0.0456(8) Uani 1 1 d . . . . .
H45A H 0.810523 0.270339 0.089245 0.055 Uiso 1 1 calc R U . . .
H45B H 0.778771 0.388831 0.074256 0.055 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
S1 C30 1.644(11) . ?
S1 C29 1.680(10) . ?
S1A C30A 1.641(9) . ?
S1A C29A 1.719(8) . ?
S2 C9 1.691(4) . ?
S2 C10 1.715(5) . ?
S3 C19 1.688(4) . ?
S3 C20 1.704(4) . ?
N1 C17 1.373(4) . ?
N1 C11 1.393(4) . ?
N1 C42 1.475(3) . ?
N2 C17 1.326(4) . ?
N2 C16 1.378(4) . ?
N3 C27 1.368(4) . ?
N3 C21 1.396(4) . ?
N3 C45 1.479(4) . ?
N4 C27 1.326(5) . ?
N4 C26 1.386(4) . ?
N5 C7 1.379(4) . ?
N5 C6 1.398(4) . ?
N5 C39 1.474(4) . ?
N6 C7 1.317(4) . ?
N6 C1 1.379(4) . ?
N7 C10 1.289(4) . ?
N7 C8 1.372(4) . ?
N8 C20 1.295(4) . ?
N8 C18 1.363(4) . ?
N9 C30 1.304(11) . ?
N9 C28 1.368(12) . ?
N9A C30A 1.333(9) . ?
N9A C28A 1.355(9) . ?
C1 C6 1.397(4) . ?
C1 C2 1.399(4) . ?
C2 C3 1.366(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.405(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.465(4) . ?
C8 C9 1.363(5) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.388(4) . ?
C11 C16 1.402(4) . ?
C12 C13 1.386(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.365(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(4) . ?
C15 H15 0.9500 . ?
C17 C18 1.465(4) . ?
C18 C19 1.354(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.388(4) . ?
C21 C22 1.394(4) . ?
C22 C23 1.380(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.398(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(5) . ?
C25 H25 0.9500 . ?
C27 C28 1.430(10) . ?
C27 C28A 1.511(8) . ?
C28 C29 1.364(12) . ?
C28A C29A 1.348(10) . ?
C29 H29 0.9500 . ?
C29A H29A 0.9500 . ?
C30 H30 0.9500 . ?
C30A H30A 0.9500 . ?
C31 C36 1.399(4) . ?
C31 C32 1.403(4) . ?
C31 C37 1.522(4) . ?
C32 C33 1.412(4) . ?
C32 C45 1.509(4) . ?
C33 C34 1.400(4) . ?
C33 C43 1.518(4) . ?
C34 C35 1.405(4) . ?
C34 C42 1.525(4) . ?
C35 C36 1.408(4) . ?
C35 C40 1.508(4) . ?
C36 C39 1.517(4) . ?
C37 C38 1.529(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.540(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.529(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?

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
C30 S1 C29 90.6(5) . . ?
C30A S1A C29A 88.2(4) . . ?
C9 S2 C10 89.1(2) . . ?
C19 S3 C20 88.99(19) . . ?
C17 N1 C11 106.3(2) . . ?
C17 N1 C42 127.8(2) . . ?
C11 N1 C42 125.9(3) . . ?
C17 N2 C16 105.1(3) . . ?
C27 N3 C21 106.0(3) . . ?
C27 N3 C45 128.0(3) . . ?
C21 N3 C45 126.0(3) . . ?
C27 N4 C26 104.4(3) . . ?
C7 N5 C6 105.5(2) . . ?
C7 N5 C39 127.5(2) . . ?
C6 N5 C39 127.0(3) . . ?
C7 N6 C1 105.1(3) . . ?
C10 N7 C8 110.4(3) . . ?
C20 N8 C18 110.8(3) . . ?
C30 N9 C28 107.9(9) . . ?
C30A N9A C28A 109.1(7) . . ?
N6 C1 C6 110.5(3) . . ?
N6 C1 C2 129.7(3) . . ?
C6 C1 C2 119.8(3) . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 122.0(3) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 116.5(3) . . ?
C4 C5 H5 121.8 . . ?
C6 C5 H5 121.8 . . ?
C1 C6 N5 105.5(3) . . ?
C1 C6 C5 122.0(3) . . ?
N5 C6 C5 132.5(3) . . ?
N6 C7 N5 113.4(3) . . ?
N6 C7 C8 120.8(3) . . ?
N5 C7 C8 125.7(3) . . ?
C9 C8 N7 114.6(3) . . ?
C9 C8 C7 122.4(3) . . ?
N7 C8 C7 123.0(3) . . ?
C8 C9 S2 110.5(3) . . ?
C8 C9 H9 124.7 . . ?
S2 C9 H9 124.7 . . ?
N7 C10 S2 115.4(3) . . ?
N7 C10 H10 122.3 . . ?
S2 C10 H10 122.3 . . ?
C12 C11 N1 132.9(3) . . ?
C12 C11 C16 121.9(3) . . ?
N1 C11 C16 105.2(3) . . ?
C13 C12 C11 117.2(3) . . ?
C13 C12 H12 121.4 . . ?
C11 C12 H12 121.4 . . ?
C12 C13 C14 121.1(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 121.5(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 118.3(3) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
N2 C16 C15 129.8(3) . . ?
N2 C16 C11 110.4(3) . . ?
C15 C16 C11 119.8(3) . . ?
N2 C17 N1 112.9(3) . . ?
N2 C17 C18 121.2(3) . . ?
N1 C17 C18 125.9(3) . . ?
C19 C18 N8 114.2(3) . . ?
C19 C18 C17 122.7(3) . . ?
N8 C18 C17 123.1(3) . . ?
C18 C19 S3 111.0(3) . . ?
C18 C19 H19 124.5 . . ?
S3 C19 H19 124.5 . . ?
N8 C20 S3 115.0(3) . . ?
N8 C20 H20 122.5 . . ?
S3 C20 H20 122.5 . . ?
C26 C21 C22 122.2(3) . . ?
C26 C21 N3 105.4(3) . . ?
C22 C21 N3 132.3(3) . . ?
C23 C22 C21 116.3(3) . . ?
C23 C22 H22 121.8 . . ?
C21 C22 H22 121.8 . . ?
C22 C23 C24 122.3(3) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 118.1(3) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
N4 C26 C21 110.7(3) . . ?
N4 C26 C25 128.8(3) . . ?
C21 C26 C25 120.4(3) . . ?
N4 C27 N3 113.3(3) . . ?
N4 C27 C28 112.8(8) . . ?
N3 C27 C28 133.9(8) . . ?
N4 C27 C28A 125.2(6) . . ?
N3 C27 C28A 121.3(6) . . ?
C29 C28 N9 115.4(9) . . ?
C29 C28 C27 122.9(10) . . ?
N9 C28 C27 121.1(10) . . ?
C29A C28A N9A 113.8(7) . . ?
C29A C28A C27 123.2(8) . . ?
N9A C28A C27 123.0(7) . . ?
C28 C29 S1 108.3(8) . . ?
C28 C29 H29 125.8 . . ?
S1 C29 H29 125.8 . . ?
C28A C29A S1A 111.2(6) . . ?
C28A C29A H29A 124.4 . . ?
S1A C29A H29A 124.4 . . ?
N9 C30 S1 116.9(8) . . ?
N9 C30 H30 121.6 . . ?
S1 C30 H30 121.6 . . ?
N9A C30A S1A 117.4(6) . . ?
N9A C30A H30A 121.3 . . ?
S1A C30A H30A 121.3 . . ?
C36 C31 C32 119.9(3) . . ?
C36 C31 C37 119.2(3) . . ?
C32 C31 C37 120.9(3) . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 C45 120.4(3) . . ?
C33 C32 C45 119.6(3) . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 C43 120.7(3) . . ?
C32 C33 C43 119.6(3) . . ?
C33 C34 C35 120.7(3) . . ?
C33 C34 C42 120.1(3) . . ?
C35 C34 C42 119.2(3) . . ?
C34 C35 C36 119.1(3) . . ?
C34 C35 C40 120.6(3) . . ?
C36 C35 C40 120.2(3) . . ?
C31 C36 C35 120.6(3) . . ?
C31 C36 C39 120.1(3) . . ?
C35 C36 C39 119.3(3) . . ?
C31 C37 C38 112.8(3) . . ?
C31 C37 H37A 109.0 . . ?
C38 C37 H37A 109.0 . . ?
C31 C37 H37B 109.0 . . ?
C38 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C39 C36 114.0(2) . . ?
N5 C39 H39A 108.8 . . ?
C36 C39 H39A 108.8 . . ?
N5 C39 H39B 108.8 . . ?
C36 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C35 C40 C41 112.2(2) . . ?
C35 C40 H40A 109.2 . . ?
C41 C40 H40A 109.2 . . ?
C35 C40 H40B 109.2 . . ?
C41 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N1 C42 C34 112.9(2) . . ?
N1 C42 H42A 109.0 . . ?
C34 C42 H42A 109.0 . . ?
N1 C42 H42B 109.0 . . ?
C34 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C33 C43 C44 111.6(3) . . ?
C33 C43 H43A 109.3 . . ?
C44 C43 H43A 109.3 . . ?
C33 C43 H43B 109.3 . . ?
C44 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C45 C32 113.2(2) . . ?
N3 C45 H45A 108.9 . . ?
C32 C45 H45A 108.9 . . ?
N3 C45 H45B 108.9 . . ?
C32 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N6 C1 C6 0.4(4) . . . . ?
C7 N6 C1 C2 -177.8(3) . . . . ?
N6 C1 C2 C3 178.3(3) . . . . ?
C6 C1 C2 C3 0.2(5) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C3 C4 C5 C6 -0.6(5) . . . . ?
N6 C1 C6 N5 0.2(3) . . . . ?
C2 C1 C6 N5 178.6(3) . . . . ?
N6 C1 C6 C5 -179.6(3) . . . . ?
C2 C1 C6 C5 -1.2(5) . . . . ?
C7 N5 C6 C1 -0.7(3) . . . . ?
C39 N5 C6 C1 -179.3(3) . . . . ?
C7 N5 C6 C5 179.1(3) . . . . ?
C39 N5 C6 C5 0.4(5) . . . . ?
C4 C5 C6 C1 1.4(5) . . . . ?
C4 C5 C6 N5 -178.4(3) . . . . ?
C1 N6 C7 N5 -0.8(4) . . . . ?
C1 N6 C7 C8 177.4(3) . . . . ?
C6 N5 C7 N6 1.0(4) . . . . ?
C39 N5 C7 N6 179.6(3) . . . . ?
C6 N5 C7 C8 -177.1(3) . . . . ?
C39 N5 C7 C8 1.5(5) . . . . ?
C10 N7 C8 C9 -0.2(5) . . . . ?
C10 N7 C8 C7 177.8(4) . . . . ?
N6 C7 C8 C9 -1.5(5) . . . . ?
N5 C7 C8 C9 176.4(3) . . . . ?
N6 C7 C8 N7 -179.4(3) . . . . ?
N5 C7 C8 N7 -1.5(5) . . . . ?
N7 C8 C9 S2 -0.2(4) . . . . ?
C7 C8 C9 S2 -178.2(3) . . . . ?
C10 S2 C9 C8 0.4(3) . . . . ?
C8 N7 C10 S2 0.5(5) . . . . ?
C9 S2 C10 N7 -0.5(4) . . . . ?
C17 N1 C11 C12 178.6(3) . . . . ?
C42 N1 C11 C12 0.0(5) . . . . ?
C17 N1 C11 C16 -1.2(3) . . . . ?
C42 N1 C11 C16 -179.7(3) . . . . ?
N1 C11 C12 C13 -179.8(3) . . . . ?
C16 C11 C12 C13 -0.1(5) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C17 N2 C16 C15 -179.4(3) . . . . ?
C17 N2 C16 C11 0.2(3) . . . . ?
C14 C15 C16 N2 179.0(3) . . . . ?
C14 C15 C16 C11 -0.5(4) . . . . ?
C12 C11 C16 N2 -179.1(3) . . . . ?
N1 C11 C16 N2 0.6(3) . . . . ?
C12 C11 C16 C15 0.5(5) . . . . ?
N1 C11 C16 C15 -179.8(3) . . . . ?
C16 N2 C17 N1 -1.0(3) . . . . ?
C16 N2 C17 C18 177.6(3) . . . . ?
C11 N1 C17 N2 1.4(3) . . . . ?
C42 N1 C17 N2 179.9(3) . . . . ?
C11 N1 C17 C18 -177.1(3) . . . . ?
C42 N1 C17 C18 1.4(5) . . . . ?
C20 N8 C18 C19 -0.3(4) . . . . ?
C20 N8 C18 C17 179.3(3) . . . . ?
N2 C17 C18 C19 -15.2(5) . . . . ?
N1 C17 C18 C19 163.1(3) . . . . ?
N2 C17 C18 N8 165.2(3) . . . . ?
N1 C17 C18 N8 -16.5(5) . . . . ?
N8 C18 C19 S3 0.7(4) . . . . ?
C17 C18 C19 S3 -179.0(3) . . . . ?
C20 S3 C19 C18 -0.6(3) . . . . ?
C18 N8 C20 S3 -0.2(4) . . . . ?
C19 S3 C20 N8 0.5(3) . . . . ?
C27 N3 C21 C26 -2.3(3) . . . . ?
C45 N3 C21 C26 178.4(3) . . . . ?
C27 N3 C21 C22 177.0(3) . . . . ?
C45 N3 C21 C22 -2.2(5) . . . . ?
C26 C21 C22 C23 0.3(5) . . . . ?
N3 C21 C22 C23 -178.9(3) . . . . ?
C21 C22 C23 C24 -0.9(5) . . . . ?
C22 C23 C24 C25 0.6(5) . . . . ?
C23 C24 C25 C26 0.3(5) . . . . ?
C27 N4 C26 C21 -0.2(4) . . . . ?
C27 N4 C26 C25 -178.4(3) . . . . ?
C22 C21 C26 N4 -177.9(3) . . . . ?
N3 C21 C26 N4 1.6(4) . . . . ?
C22 C21 C26 C25 0.6(5) . . . . ?
N3 C21 C26 C25 180.0(3) . . . . ?
C24 C25 C26 N4 177.2(3) . . . . ?
C24 C25 C26 C21 -0.9(5) . . . . ?
C26 N4 C27 N3 -1.4(4) . . . . ?
C26 N4 C27 C28 178.8(14) . . . . ?
C26 N4 C27 C28A 174.9(10) . . . . ?
C21 N3 C27 N4 2.4(4) . . . . ?
C45 N3 C27 N4 -178.3(3) . . . . ?
C21 N3 C27 C28 -177.8(18) . . . . ?
C45 N3 C27 C28 1.4(19) . . . . ?
C21 N3 C27 C28A -174.1(10) . . . . ?
C45 N3 C27 C28A 5.2(11) . . . . ?
C30 N9 C28 C29 -10(3) . . . . ?
C30 N9 C28 C27 179(2) . . . . ?
N4 C27 C28 C29 -14(3) . . . . ?
N3 C27 C28 C29 166.6(15) . . . . ?
N4 C27 C28 N9 157.0(19) . . . . ?
N3 C27 C28 N9 -23(4) . . . . ?
C30A N9A C28A C29A 6.0(19) . . . . ?
C30A N9A C28A C27 -177.0(15) . . . . ?
N4 C27 C28A C29A -25(2) . . . . ?
N3 C27 C28A C29A 151.0(13) . . . . ?
N4 C27 C28A N9A 158.2(12) . . . . ?
N3 C27 C28A N9A -26(2) . . . . ?
N9 C28 C29 S1 11(3) . . . . ?
C27 C28 C29 S1 -178(2) . . . . ?
C30 S1 C29 C28 -6.3(17) . . . . ?
N9A C28A C29A S1A -5.7(18) . . . . ?
C27 C28A C29A S1A 177.3(13) . . . . ?
C30A S1A C29A C28A 2.8(11) . . . . ?
C28 N9 C30 S1 5(2) . . . . ?
C29 S1 C30 N9 1.0(14) . . . . ?
C28A N9A C30A S1A -3.9(16) . . . . ?
C29A S1A C30A N9A 0.6(10) . . . . ?
C36 C31 C32 C33 -0.1(4) . . . . ?
C37 C31 C32 C33 -178.2(2) . . . . ?
C36 C31 C32 C45 179.2(2) . . . . ?
C37 C31 C32 C45 1.1(4) . . . . ?
C31 C32 C33 C34 -1.4(4) . . . . ?
C45 C32 C33 C34 179.2(2) . . . . ?
C31 C32 C33 C43 175.8(2) . . . . ?
C45 C32 C33 C43 -3.6(4) . . . . ?
C32 C33 C34 C35 3.0(4) . . . . ?
C43 C33 C34 C35 -174.2(2) . . . . ?
C32 C33 C34 C42 -177.9(2) . . . . ?
C43 C33 C34 C42 4.9(4) . . . . ?
C33 C34 C35 C36 -2.9(4) . . . . ?
C42 C34 C35 C36 178.0(2) . . . . ?
C33 C34 C35 C40 174.6(2) . . . . ?
C42 C34 C35 C40 -4.6(4) . . . . ?
C32 C31 C36 C35 0.2(4) . . . . ?
C37 C31 C36 C35 178.3(2) . . . . ?
C32 C31 C36 C39 -178.6(2) . . . . ?
C37 C31 C36 C39 -0.5(4) . . . . ?
C34 C35 C36 C31 1.3(4) . . . . ?
C40 C35 C36 C31 -176.2(2) . . . . ?
C34 C35 C36 C39 -179.9(2) . . . . ?
C40 C35 C36 C39 2.6(4) . . . . ?
C36 C31 C37 C38 -93.8(3) . . . . ?
C32 C31 C37 C38 84.3(3) . . . . ?
C7 N5 C39 C36 140.5(3) . . . . ?
C6 N5 C39 C36 -41.1(4) . . . . ?
C31 C36 C39 N5 -69.9(3) . . . . ?
C35 C36 C39 N5 111.3(3) . . . . ?
C34 C35 C40 C41 -95.0(3) . . . . ?
C36 C35 C40 C41 82.5(3) . . . . ?
C17 N1 C42 C34 133.4(3) . . . . ?
C11 N1 C42 C34 -48.3(4) . . . . ?
C33 C34 C42 N1 113.6(3) . . . . ?
C35 C34 C42 N1 -67.2(3) . . . . ?
C34 C33 C43 C44 80.6(3) . . . . ?
C32 C33 C43 C44 -96.5(3) . . . . ?
C27 N3 C45 C32 134.3(3) . . . . ?
C21 N3 C45 C32 -46.5(4) . . . . ?
C31 C32 C45 N3 113.9(3) . . . . ?
C33 C32 C45 N3 -66.8(3) . . . . ?

_refine_diff_density_max         0.526
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.048




