# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2017

####################################################################### 
# 
# 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_z_capped
_database_code_depnum_ccdc_archive 'CCDC 1536607'
_audit_update_record             
;
2017-03-08 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;
#=======================================================================

_audit_creation_method           'Jana2006 Version : 11/07/2014'

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C24 H22 N4 S1'
_chemical_formula_weight         398.5
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   8.1093(2)
_cell_length_b                   9.6000(3)
_cell_length_c                   13.0873(4)
_cell_angle_alpha                89.2148(13)
_cell_angle_beta                 84.7426(12)
_cell_angle_gamma                86.5008(12)
_cell_volume                     1012.63(5)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            2

_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      36.4
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             420

_exptl_absorpt_coefficient_mu    0.178
_exptl_crystal_description       block
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.44
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'clear yellow'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.93
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            36829
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         36.5
_diffrn_reflns_theta_full        36.5
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             9847
_reflns_number_gt                7581
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_gt          0.0571
_refine_ls_R_factor_all          0.0566
_refine_ls_wR_factor_ref         0.0580
_refine_ls_goodness_of_fit_ref   2.53
_refine_ls_goodness_of_fit_gt    2.86
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         9847
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_number_constraints    88
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0203
_refine_ls_shift/su_mean         0.0017
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.84255(3) 0.53845(2) 0.108360(18) Uani 0.02385(7) 2 1 d . . .
N1 N 0.71212(9) 0.99459(7) 0.06800(5) Uani 0.01518(18) 2 1 d . . .
N2 N 0.63730(11) 1.05459(8) 0.15467(6) Uani 0.0237(2) 2 1 d . . .
N3 N 0.64526(11) 0.96145(8) 0.22859(6) Uani 0.0233(2) 2 1 d . . .
N4 N 0.75167(9) 1.31122(7) -0.29791(5) Uani 0.01701(19) 2 1 d . . .
C1 C 0.72095(10) 1.07297(8) -0.02563(6) Uani 0.01419(19) 2 1 d . . .
C2 C 0.83726(10) 1.03437(8) -0.10651(6) Uani 0.0164(2) 2 1 d . . .
C3 C 0.84633(11) 1.11465(8) -0.19578(6) Uani 0.0168(2) 2 1 d . . .
C4 C 0.74039(10) 1.23352(8) -0.20555(6) Uani 0.0145(2) 2 1 d . . .
C5 C 0.62299(10) 1.26991(8) -0.12365(6) Uani 0.0159(2) 2 1 d . . .
C6 C 0.61398(10) 1.19039(8) -0.03440(6) Uani 0.0160(2) 2 1 d . . .
C7 C 0.76797(10) 0.86160(8) 0.08694(6) Uani 0.0161(2) 2 1 d . . .
C8 C 0.72533(11) 0.84053(8) 0.19019(6) Uani 0.0164(2) 2 1 d . . .
C9 C 0.74560(11) 0.72282(9) 0.25924(7) Uani 0.0190(2) 2 1 d . . .
C10 C 0.79303(11) 0.58933(9) 0.23674(7) Uani 0.0192(2) 2 1 d . . .
C11 C 0.80963(12) 0.48120(10) 0.31951(7) Uani 0.0251(3) 2 1 d . . .
C12 C 0.86897(14) 0.35117(10) 0.11539(8) Uani 0.0294(3) 2 1 d . . .
C13 C 0.70792(10) 1.45599(8) -0.30147(6) Uani 0.0153(2) 2 1 d . . .
C14 C 0.64008(11) 1.51462(9) -0.38802(7) Uani 0.0192(2) 2 1 d . . .
C15 C 0.59674(12) 1.65690(9) -0.39237(7) Uani 0.0237(2) 2 1 d . . .
C16 C 0.61660(12) 1.74284(9) -0.31060(8) Uani 0.0254(3) 2 1 d . . .
C17 C 0.68508(12) 1.68512(9) -0.22542(7) Uani 0.0232(2) 2 1 d . . .
C18 C 0.73271(11) 1.54335(9) -0.22039(7) Uani 0.0192(2) 2 1 d . . .
C19 C 0.78844(11) 1.23696(8) -0.39226(6) Uani 0.0155(2) 2 1 d . . .
C20 C 0.68871(11) 1.13145(9) -0.41664(7) Uani 0.0189(2) 2 1 d . . .
C21 C 0.72267(12) 1.06276(10) -0.50953(7) Uani 0.0235(3) 2 1 d . . .
C22 C 0.85573(12) 1.09762(10) -0.57746(7) Uani 0.0251(3) 2 1 d . . .
C23 C 0.95647(12) 1.20044(10) -0.55204(7) Uani 0.0241(2) 2 1 d . . .
C24 C 0.92326(11) 1.27047(9) -0.45954(7) Uani 0.0199(2) 2 1 d . . .
H2 H 0.910715 0.952929 -0.100733 Uiso 0.0197 2 1 d . . .
H3 H 0.926665 1.088024 -0.251633 Uiso 0.0202 2 1 d . . .
H5 H 0.548213 1.350523 -0.129376 Uiso 0.019 2 1 d . . .
H6 H 0.533601 1.216465 0.021564 Uiso 0.0191 2 1 d . . .
H7 H 0.824808 0.796355 0.038961 Uiso 0.0194 2 1 d . . .
H9 H 0.721911 0.742895 0.330927 Uiso 0.0227 2 1 d . . .
H111 H 0.739284 0.40676 0.309033 Uiso 0.0301 2 1 d . . .
H112 H 0.922821 0.444833 0.317317 Uiso 0.0301 2 1 d . . .
H113 H 0.777403 0.522758 0.385179 Uiso 0.0301 2 1 d . . .
H121 H 0.894069 0.314365 0.047529 Uiso 0.0353 2 1 d . . .
H122 H 0.958397 0.325038 0.156351 Uiso 0.0353 2 1 d . . .
H123 H 0.768538 0.314195 0.146026 Uiso 0.0353 2 1 d . . .
H14 H 0.623378 1.456265 -0.444703 Uiso 0.0231 2 1 d . . .
H15 H 0.552523 1.696106 -0.452734 Uiso 0.0284 2 1 d . . .
H16 H 0.583507 1.840474 -0.313011 Uiso 0.0305 2 1 d . . .
H17 H 0.700061 1.743917 -0.168662 Uiso 0.0279 2 1 d . . .
H18 H 0.782458 1.505799 -0.161348 Uiso 0.0231 2 1 d . . .
H20 H 0.5972 1.106405 -0.36959 Uiso 0.0227 2 1 d . . .
H21 H 0.653556 0.990552 -0.526937 Uiso 0.0282 2 1 d . . .
H22 H 0.877706 1.050429 -0.641912 Uiso 0.0301 2 1 d . . .
H23 H 1.049659 1.223552 -0.598433 Uiso 0.0289 2 1 d . . .
H24 H 0.993363 1.341934 -0.442091 Uiso 0.0239 2 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C10 . . 1.7600(9) ?
N1 N2 . . 1.3548(10) ?
N1 C1 . . 1.4276(10) ?
N1 C7 . . 1.3556(10) ?
N2 N3 . . 1.3116(10) ?
N3 C8 . . 1.3732(11) ?
N4 C4 . . 1.4103(10) ?
N4 C13 . . 1.4145(10) ?
N4 C19 . . 1.4327(10) ?
C1 C2 . . 1.3901(11) ?
C1 C6 . . 1.3898(11) ?
C2 C3 . . 1.3895(11) ?
C2 H2 . . 0.96 ?
C3 C4 . . 1.3976(11) ?
C3 H3 . . 0.96 ?
C4 C5 . . 1.4000(11) ?
C5 C6 . . 1.3854(11) ?
C5 H5 . . 0.96 ?
C6 H6 . . 0.96 ?
C7 C8 . . 1.3790(11) ?
C7 H7 . . 0.96 ?
C8 C9 . . 1.4482(12) ?
C9 C10 . . 1.3440(12) ?
C9 H9 . . 0.96 ?
C10 C11 . . 1.4993(13) ?
C11 H111 . . 0.96 ?
C11 H112 . . 0.96 ?
C11 H113 . . 0.96 ?
C12 H121 . . 0.96 ?
C12 H122 . . 0.96 ?
C12 H123 . . 0.96 ?
C13 C14 . . 1.4005(12) ?
C13 C18 . . 1.3978(12) ?
C14 C15 . . 1.3912(12) ?
C14 H14 . . 0.96 ?
C15 C16 . . 1.3870(14) ?
C15 H15 . . 0.96 ?
C16 C17 . . 1.3845(14) ?
C16 H16 . . 0.96 ?
C17 C18 . . 1.3942(12) ?
C17 H17 . . 0.96 ?
C18 H18 . . 0.96 ?
C19 C20 . . 1.3920(12) ?
C19 C24 . . 1.3903(12) ?
C20 C21 . . 1.3883(13) ?
C20 H20 . . 0.96 ?
C21 C22 . . 1.3880(13) ?
C21 H21 . . 0.96 ?
C22 C23 . . 1.3819(14) ?
C22 H22 . . 0.96 ?
C23 C24 . . 1.3895(13) ?
C23 H23 . . 0.96 ?
C24 H24 . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 N1 C1 . . . 119.34(6) ?
N2 N1 C7 . . . 110.74(6) ?
C1 N1 C7 . . . 129.92(7) ?
N1 N2 N3 . . . 107.18(7) ?
N2 N3 C8 . . . 109.43(7) ?
C4 N4 C13 . . . 122.35(7) ?
C4 N4 C19 . . . 118.16(6) ?
C13 N4 C19 . . . 119.00(7) ?
N1 C1 C2 . . . 120.59(7) ?
N1 C1 C6 . . . 119.21(7) ?
C2 C1 C6 . . . 120.19(7) ?
C1 C2 C3 . . . 119.45(7) ?
C1 C2 H2 . . . 120.27 ?
C3 C2 H2 . . . 120.27 ?
C2 C3 C4 . . . 121.06(7) ?
C2 C3 H3 . . . 119.47 ?
C4 C3 H3 . . . 119.47 ?
N4 C4 C3 . . . 119.43(7) ?
N4 C4 C5 . . . 121.92(7) ?
C3 C4 C5 . . . 118.64(7) ?
C4 C5 C6 . . . 120.45(7) ?
C4 C5 H5 . . . 119.77 ?
C6 C5 H5 . . . 119.77 ?
C1 C6 C5 . . . 120.20(7) ?
C1 C6 H6 . . . 119.9 ?
C5 C6 H6 . . . 119.9 ?
N1 C7 C8 . . . 104.94(7) ?
N1 C7 H7 . . . 127.53 ?
C8 C7 H7 . . . 127.53 ?
N3 C8 C7 . . . 107.71(7) ?
N3 C8 C9 . . . 118.45(7) ?
C7 C8 C9 . . . 133.83(7) ?
C8 C9 C10 . . . 128.89(8) ?
C8 C9 H9 . . . 115.55 ?
C10 C9 H9 . . . 115.56 ?
S1 C10 C9 . . . 120.30(7) ?
S1 C10 C11 . . . 118.34(6) ?
C9 C10 C11 . . . 121.33(8) ?
C10 C11 H111 . . . 109.47 ?
C10 C11 H112 . . . 109.47 ?
C10 C11 H113 . . . 109.47 ?
H111 C11 H112 . . . 109.47 ?
H111 C11 H113 . . . 109.47 ?
H112 C11 H113 . . . 109.47 ?
H121 C12 H122 . . . 109.47 ?
H121 C12 H123 . . . 109.47 ?
H122 C12 H123 . . . 109.47 ?
N4 C13 C14 . . . 119.94(7) ?
N4 C13 C18 . . . 121.33(7) ?
C14 C13 C18 . . . 118.73(7) ?
C13 C14 C15 . . . 120.42(8) ?
C13 C14 H14 . . . 119.79 ?
C15 C14 H14 . . . 119.79 ?
C14 C15 C16 . . . 120.84(9) ?
C14 C15 H15 . . . 119.58 ?
C16 C15 H15 . . . 119.58 ?
C15 C16 C17 . . . 118.73(8) ?
C15 C16 H16 . . . 120.63 ?
C17 C16 H16 . . . 120.63 ?
C16 C17 C18 . . . 121.35(9) ?
C16 C17 H17 . . . 119.33 ?
C18 C17 H17 . . . 119.32 ?
C13 C18 C17 . . . 119.89(8) ?
C13 C18 H18 . . . 120.06 ?
C17 C18 H18 . . . 120.06 ?
N4 C19 C20 . . . 119.91(7) ?
N4 C19 C24 . . . 120.05(8) ?
C20 C19 C24 . . . 120.03(7) ?
C19 C20 C21 . . . 119.46(8) ?
C19 C20 H20 . . . 120.27 ?
C21 C20 H20 . . . 120.27 ?
C20 C21 C22 . . . 120.54(9) ?
C20 C21 H21 . . . 119.73 ?
C22 C21 H21 . . . 119.73 ?
C21 C22 C23 . . . 119.82(9) ?
C21 C22 H22 . . . 120.09 ?
C23 C22 H22 . . . 120.09 ?
C22 C23 C24 . . . 120.19(8) ?
C22 C23 H23 . . . 119.91 ?
C24 C23 H23 . . . 119.91 ?
C19 C24 C23 . . . 119.94(8) ?
C19 C24 H24 . . . 120.03 ?
C23 C24 H24 . . . 120.03 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C6 H6 N2 . . . 0.96 2.49 2.7973(11) 98.57 ?
####################################################################### 
# 
# 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_1_5_capped
_database_code_depnum_ccdc_archive 'CCDC 1536609'
_audit_update_record             
;
2017-03-08 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;
#=======================================================================

_audit_creation_method           'Jana2006 Version : 07/04/2015'

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C24 H22 N4 S1'
_chemical_formula_weight         398.5
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yabc'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2

_cell_length_a                   8.8456(7)
_cell_length_b                   23.4528(18)
_cell_length_c                   10.1090(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.403(2)
_cell_angle_gamma                90
_cell_volume                     2031.2(3)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    9934
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      62.5
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.3032
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             840

_exptl_absorpt_coefficient_mu    0.177
_exptl_crystal_description       block
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.26
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'translucent colourless'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  0.96
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            25096
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         32.61
_diffrn_reflns_theta_full        32.61
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.02
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             7412
_reflns_number_gt                6390
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_gt          0.0536
_refine_ls_R_factor_all          0.0448
_refine_ls_wR_factor_ref         0.0543
_refine_ls_goodness_of_fit_ref   2.77
_refine_ls_goodness_of_fit_gt    2.95
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         7412
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_number_constraints    88
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0191
_refine_ls_shift/su_mean         0.0013
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.24461(3) 0.991424(11) 0.01575(3) Uani 0.02122(8) 4 1 d . . .
N1 N 0.26159(9) 1.02832(3) -0.41352(8) Uani 0.0115(2) 4 1 d . . .
N2 N 0.32577(10) 0.98418(3) -0.46728(9) Uani 0.0145(2) 4 1 d . . .
N3 N 0.38980(10) 0.95013(3) -0.36538(9) Uani 0.0159(2) 4 1 d . . .
N4 N -0.03274(9) 1.20261(3) -0.76762(8) Uani 0.0134(2) 4 1 d . . .
C1 C 0.18638(10) 1.07364(4) -0.50001(9) Uani 0.0110(2) 4 1 d . . .
C2 C 0.02724(11) 1.08286(4) -0.51943(9) Uani 0.0127(2) 4 1 d . . .
C3 C -0.04540(11) 1.12624(4) -0.60566(9) Uani 0.0128(2) 4 1 d . . .
C4 C 0.04013(10) 1.16028(4) -0.67551(9) Uani 0.0107(2) 4 1 d . . .
C5 C 0.20133(10) 1.15056(4) -0.65276(9) Uani 0.0121(2) 4 1 d . . .
C6 C 0.27422(11) 1.10761(4) -0.56548(9) Uani 0.0122(2) 4 1 d . . .
C7 C 0.36657(11) 0.97214(4) -0.24771(10) Uani 0.0152(3) 4 1 d . . .
C8 C 0.28366(11) 1.02247(4) -0.27546(9) Uani 0.0127(2) 4 1 d . . .
C9 C 0.22503(12) 1.06439(4) -0.19463(10) Uani 0.0153(3) 4 1 d . . .
C10 C 0.20260(11) 1.05715(4) -0.06855(10) Uani 0.0159(3) 4 1 d . . .
C11 C 0.13742(13) 1.10465(4) 0.00086(11) Uani 0.0217(3) 4 1 d . . .
C12 C 0.20901(15) 1.00238(5) 0.18191(11) Uani 0.0260(3) 4 1 d . . .
C13 C -0.19880(11) 1.20805(4) -0.80839(10) Uani 0.0129(2) 4 1 d . . .
C14 C -0.29169(11) 1.16177(4) -0.86465(10) Uani 0.0164(3) 4 1 d . . .
C15 C -0.45341(12) 1.16768(5) -0.90457(11) Uani 0.0219(3) 4 1 d . . .
C16 C -0.52298(12) 1.21970(5) -0.89118(12) Uani 0.0238(3) 4 1 d . . .
C17 C -0.43011(12) 1.26602(5) -0.83729(12) Uani 0.0226(3) 4 1 d . . .
C18 C -0.26870(12) 1.26038(4) -0.79511(11) Uani 0.0181(3) 4 1 d . . .
C19 C 0.05427(10) 1.24966(4) -0.80039(9) Uani 0.0120(2) 4 1 d . . .
C20 C 0.14821(11) 1.28277(4) -0.69752(10) Uani 0.0153(3) 4 1 d . . .
C21 C 0.22212(12) 1.33086(4) -0.73232(11) Uani 0.0185(3) 4 1 d . . .
C22 C 0.20305(12) 1.34600(4) -0.86872(11) Uani 0.0181(3) 4 1 d . . .
C23 C 0.11192(11) 1.31212(4) -0.97111(10) Uani 0.0166(3) 4 1 d . . .
C24 C 0.03774(11) 1.26406(4) -0.93725(10) Uani 0.0146(3) 4 1 d . . .
H1c2 H -0.032366 1.059325 -0.473387 Uiso 0.0153 4 1 d . . .
H1c3 H -0.155005 1.133026 -0.617635 Uiso 0.0154 4 1 d . . .
H1c5 H 0.261875 1.173952 -0.69823 Uiso 0.0145 4 1 d . . .
H1c6 H 0.384471 1.101405 -0.550423 Uiso 0.0146 4 1 d . . .
H1c7 H 0.402309 0.955291 -0.158864 Uiso 0.0182 4 1 d . . .
H1c9 H 0.199517 1.101229 -0.235455 Uiso 0.0184 4 1 d . . .
H1c11 H 0.038751 1.09316 0.015656 Uiso 0.026 4 1 d . . .
H2c11 H 0.208675 1.113037 0.08702 Uiso 0.026 4 1 d . . .
H3c11 H 0.123258 1.138031 -0.055852 Uiso 0.026 4 1 d . . .
H1c12 H 0.225442 0.967267 0.232268 Uiso 0.0312 4 1 d . . .
H2c12 H 0.279301 1.030878 0.23034 Uiso 0.0312 4 1 d . . .
H3c12 H 0.103321 1.014827 0.171605 Uiso 0.0312 4 1 d . . .
H1c14 H -0.244256 1.125862 -0.875872 Uiso 0.0196 4 1 d . . .
H1c15 H -0.517201 1.135541 -0.9416 Uiso 0.0263 4 1 d . . .
H1c16 H -0.634437 1.223635 -0.918967 Uiso 0.0285 4 1 d . . .
H1c17 H -0.477685 1.302205 -0.829088 Uiso 0.0271 4 1 d . . .
H1c18 H -0.205412 1.292474 -0.756883 Uiso 0.0218 4 1 d . . .
H1c20 H 0.161813 1.272462 -0.603378 Uiso 0.0183 4 1 d . . .
H1c21 H 0.286741 1.353769 -0.661752 Uiso 0.0222 4 1 d . . .
H1c22 H 0.252563 1.379657 -0.892007 Uiso 0.0217 4 1 d . . .
H1c23 H 0.100303 1.321989 -1.065274 Uiso 0.0199 4 1 d . . .
H1c24 H -0.024957 1.240728 -1.00803 Uiso 0.0175 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C10 . . 1.7557(10) ?
N1 N2 . . 1.3575(12) ?
N1 C1 . . 1.4308(11) ?
N1 C8 . . 1.3672(12) ?
N2 N3 . . 1.3150(11) ?
N3 C7 . . 1.3583(14) ?
N4 C4 . . 1.4035(11) ?
N4 C13 . . 1.4292(12) ?
N4 C19 . . 1.4306(12) ?
C1 C2 . . 1.3890(13) ?
C1 C6 . . 1.3900(14) ?
C2 C3 . . 1.3888(12) ?
C2 H1c2 . . 0.96 ?
C3 C4 . . 1.4050(14) ?
C3 H1c3 . . 0.96 ?
C4 C5 . . 1.4053(13) ?
C5 C6 . . 1.3877(12) ?
C5 H1c5 . . 0.96 ?
C6 H1c6 . . 0.96 ?
C7 C8 . . 1.3810(13) ?
C7 H1c7 . . 0.96 ?
C8 C9 . . 1.4540(14) ?
C9 C10 . . 1.3485(15) ?
C9 H1c9 . . 0.96 ?
C10 C11 . . 1.5057(15) ?
C11 H1c11 . . 0.96 ?
C11 H2c11 . . 0.96 ?
C11 H3c11 . . 0.96 ?
C12 H1c12 . . 0.96 ?
C12 H2c12 . . 0.96 ?
C12 H3c12 . . 0.96 ?
C13 C14 . . 1.3943(13) ?
C13 C18 . . 1.3958(14) ?
C14 C15 . . 1.3934(14) ?
C14 H1c14 . . 0.96 ?
C15 C16 . . 1.3881(16) ?
C15 H1c15 . . 0.96 ?
C16 C17 . . 1.3889(15) ?
C16 H1c16 . . 0.96 ?
C17 C18 . . 1.3910(15) ?
C17 H1c17 . . 0.96 ?
C18 H1c18 . . 0.96 ?
C19 C20 . . 1.3946(12) ?
C19 C24 . . 1.3960(14) ?
C20 C21 . . 1.3920(14) ?
C20 H1c20 . . 0.96 ?
C21 C22 . . 1.3929(15) ?
C21 H1c21 . . 0.96 ?
C22 C23 . . 1.3918(13) ?
C22 H1c22 . . 0.96 ?
C23 C24 . . 1.3893(14) ?
C23 H1c23 . . 0.96 ?
C24 H1c24 . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 N1 C1 . . . 119.94(8) ?
N2 N1 C8 . . . 111.36(7) ?
C1 N1 C8 . . . 128.68(8) ?
N1 N2 N3 . . . 106.92(8) ?
N2 N3 C7 . . . 109.01(8) ?
C4 N4 C13 . . . 121.60(8) ?
C4 N4 C19 . . . 120.96(7) ?
C13 N4 C19 . . . 115.98(7) ?
N1 C1 C2 . . . 120.19(8) ?
N1 C1 C6 . . . 119.12(8) ?
C2 C1 C6 . . . 120.68(8) ?
C1 C2 C3 . . . 119.81(9) ?
C1 C2 H1c2 . . . 120.09 ?
C3 C2 H1c2 . . . 120.09 ?
C2 C3 C4 . . . 120.58(9) ?
C2 C3 H1c3 . . . 119.71 ?
C4 C3 H1c3 . . . 119.71 ?
N4 C4 C3 . . . 121.30(8) ?
N4 C4 C5 . . . 120.22(9) ?
C3 C4 C5 . . . 118.48(8) ?
C4 C5 C6 . . . 120.92(9) ?
C4 C5 H1c5 . . . 119.54 ?
C6 C5 H1c5 . . . 119.54 ?
C1 C6 C5 . . . 119.50(9) ?
C1 C6 H1c6 . . . 120.25 ?
C5 C6 H1c6 . . . 120.25 ?
N3 C7 C8 . . . 109.59(8) ?
N3 C7 H1c7 . . . 125.21 ?
C8 C7 H1c7 . . . 125.21 ?
N1 C8 C7 . . . 103.12(8) ?
N1 C8 C9 . . . 121.70(8) ?
C7 C8 C9 . . . 135.18(9) ?
C8 C9 C10 . . . 127.08(9) ?
C8 C9 H1c9 . . . 116.46 ?
C10 C9 H1c9 . . . 116.46 ?
S1 C10 C9 . . . 120.40(8) ?
S1 C10 C11 . . . 118.86(8) ?
C9 C10 C11 . . . 120.71(9) ?
C10 C11 H1c11 . . . 109.47 ?
C10 C11 H2c11 . . . 109.47 ?
C10 C11 H3c11 . . . 109.47 ?
H1c11 C11 H2c11 . . . 109.47 ?
H1c11 C11 H3c11 . . . 109.47 ?
H2c11 C11 H3c11 . . . 109.47 ?
H1c12 C12 H2c12 . . . 109.47 ?
H1c12 C12 H3c12 . . . 109.47 ?
H2c12 C12 H3c12 . . . 109.47 ?
N4 C13 C14 . . . 120.48(8) ?
N4 C13 C18 . . . 119.92(8) ?
C14 C13 C18 . . . 119.58(9) ?
C13 C14 C15 . . . 119.93(9) ?
C13 C14 H1c14 . . . 120.03 ?
C15 C14 H1c14 . . . 120.03 ?
C14 C15 C16 . . . 120.49(9) ?
C14 C15 H1c15 . . . 119.75 ?
C16 C15 H1c15 . . . 119.76 ?
C15 C16 C17 . . . 119.49(10) ?
C15 C16 H1c16 . . . 120.25 ?
C17 C16 H1c16 . . . 120.25 ?
C16 C17 C18 . . . 120.52(10) ?
C16 C17 H1c17 . . . 119.74 ?
C18 C17 H1c17 . . . 119.74 ?
C13 C18 C17 . . . 119.97(9) ?
C13 C18 H1c18 . . . 120.01 ?
C17 C18 H1c18 . . . 120.02 ?
N4 C19 C20 . . . 120.79(9) ?
N4 C19 C24 . . . 119.10(8) ?
C20 C19 C24 . . . 120.03(9) ?
C19 C20 C21 . . . 119.53(9) ?
C19 C20 H1c20 . . . 120.24 ?
C21 C20 H1c20 . . . 120.24 ?
C20 C21 C22 . . . 120.53(9) ?
C20 C21 H1c21 . . . 119.74 ?
C22 C21 H1c21 . . . 119.74 ?
C21 C22 C23 . . . 119.72(9) ?
C21 C22 H1c22 . . . 120.14 ?
C23 C22 H1c22 . . . 120.14 ?
C22 C23 C24 . . . 120.11(9) ?
C22 C23 H1c23 . . . 119.95 ?
C24 C23 H1c23 . . . 119.95 ?
C19 C24 C23 . . . 120.06(8) ?
C19 C24 H1c24 . . . 119.97 ?
C23 C24 H1c24 . . . 119.97 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


####################################################################### 
# 
# 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_e_capped
_database_code_depnum_ccdc_archive 'CCDC 1536608'
_audit_update_record             
;
2017-03-08 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;
#=======================================================================

# start Validation Reply Form
_vrf_PLAT413_e_capped            
;
PROBLEM: Short Inter XH3 .. XHn     H1C20  ..  H2C12'  ..       1.86 Ang.  
RESPONSE: These short intermolecular H...H contacts concern disordered
methyl groups with only 14% occupancy. Firstly, the H-atoms are not
properly located. Secondly, the distances are virtual.
;
# end Validation Reply Form

_audit_creation_method           'Jana2006 Version : 26/11/2015'

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C24 H22 N4 S1'
_chemical_formula_weight         398.5
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z+1/2

_cell_length_a                   20.8317(18)
_cell_length_b                   9.8784(9)
_cell_length_c                   20.8194(17)
_cell_angle_alpha                90
_cell_angle_beta                 105.837(4)
_cell_angle_gamma                90
_cell_volume                     4121.7(6)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            8

_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      33.3
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.2845
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1680

_exptl_absorpt_coefficient_mu    0.175
_exptl_crystal_description       block
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.35
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'translucent colourless'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_T_max  0.94
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            53546
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         35.12
_diffrn_reflns_theta_full        35.12
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             9031
_reflns_number_gt                6205
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0676
_refine_ls_wR_factor_gt          0.0916
_refine_ls_R_factor_all          0.0980
_refine_ls_wR_factor_ref         0.0952
_refine_ls_goodness_of_fit_ref   2.48
_refine_ls_goodness_of_fit_gt    2.90
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         9031
_refine_ls_number_parameters     276
_refine_ls_number_restraints     2
_refine_ls_number_constraints    140
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0004F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0498
_refine_ls_shift/su_mean         0.0019
_refine_diff_density_max         1.21
_refine_diff_density_min         -1.11
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
S 0.1246 0.1234 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
C9 . C10' . 1.35 0.001
C10' . C11' . 1.5 0.001

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.03656(3) 0.64145(7) 0.06447(3) Uani 0.0535(2) 8 0.860(2) d . . .
N1 N 0.29998(6) 0.73549(11) 0.28359(6) Uani 0.0180(3) 8 1 d . . .
N2 N 0.26702(6) 0.82476(12) 0.31229(6) Uani 0.0236(4) 8 1 d . . .
N3 N 0.20493(6) 0.82595(13) 0.27583(7) Uani 0.0262(4) 8 1 d . . .
N4 N 0.57719(6) 0.66615(12) 0.38045(6) Uani 0.0218(3) 8 1 d . . .
C1 C 0.36988(6) 0.71479(14) 0.31060(7) Uani 0.0175(4) 8 1 d . . .
C2 C 0.39855(7) 0.59312(14) 0.30007(7) Uani 0.0219(4) 8 1 d . . .
C3 C 0.46731(7) 0.57803(14) 0.32338(8) Uani 0.0233(4) 8 1 d . . .
C4 C 0.50715(6) 0.68233(13) 0.35822(7) Uani 0.0191(4) 8 1 d . . .
C5 C 0.47709(7) 0.80214(14) 0.37031(7) Uani 0.0188(4) 8 1 d . . .
C6 C 0.40872(7) 0.81944(14) 0.34599(7) Uani 0.0191(4) 8 1 d . . .
C7 C 0.25844(7) 0.68051(14) 0.22842(7) Uani 0.0213(4) 8 1 d . . .
C8 C 0.19729(7) 0.73892(13) 0.22311(7) Uani 0.0220(4) 8 1 d . . .
C9 C 0.13180(8) 0.72179(16) 0.17642(9) Uani 0.0315(5) 8 1 d . . .
C10 C 0.11710(10) 0.66626(20) 0.11661(10) Uani 0.0364(6) 8 0.860(2) d . . .
C11 C 0.16826(11) 0.6146(3) 0.08415(9) Uani 0.0423(7) 8 0.860(2) d . . .
C12 C -0.01734(17) 0.6772(4) 0.1182(3) Uani 0.0789(16) 8 0.860(2) d . . .
C13 C 0.61956(6) 0.77530(13) 0.37545(7) Uani 0.0182(4) 8 1 d . . .
C14 C 0.67945(8) 0.79805(15) 0.42400(7) Uani 0.0263(4) 8 1 d . . .
C15 C 0.72017(8) 0.90585(17) 0.41752(8) Uani 0.0316(5) 8 1 d . . .
C16 C 0.70234(8) 0.99201(15) 0.36362(8) Uani 0.0260(4) 8 1 d . . .
C17 C 0.64347(7) 0.96817(15) 0.31487(7) Uani 0.0235(4) 8 1 d . . .
C18 C 0.60246(7) 0.86057(14) 0.32033(7) Uani 0.0198(4) 8 1 d . . .
C19 C 0.60293(6) 0.55260(13) 0.42215(6) Uani 0.0160(3) 8 1 d . . .
C20 C 0.58155(7) 0.52727(15) 0.47823(7) Uani 0.0247(4) 8 1 d . . .
C21 C 0.60599(8) 0.41608(17) 0.51841(8) Uani 0.0305(5) 8 1 d . . .
C22 C 0.65232(7) 0.33163(15) 0.50298(8) Uani 0.0291(5) 8 1 d . . .
C23 C 0.67373(8) 0.35701(16) 0.44688(9) Uani 0.0297(5) 8 1 d . . .
C24 C 0.64904(7) 0.46681(15) 0.40630(7) Uani 0.0231(4) 8 1 d . . .
H1c2 H 0.371289 0.520308 0.277008 Uiso 0.0262 8 1 d . . .
H1c3 H 0.487678 0.494813 0.315426 Uiso 0.0279 8 1 d . . .
H1c5 H 0.503913 0.873131 0.395661 Uiso 0.0226 8 1 d . . .
H1c6 H 0.388283 0.902915 0.353463 Uiso 0.0229 8 1 d . . .
H1c7 H 0.269276 0.614663 0.199107 Uiso 0.0255 8 1 d . . .
H1c14 H 0.692651 0.739172 0.462017 Uiso 0.0316 8 1 d . . .
H1c15 H 0.761405 0.9204 0.451206 Uiso 0.0379 8 1 d . . .
H1c16 H 0.730283 1.067277 0.35995 Uiso 0.0313 8 1 d . . .
H1c17 H 0.630787 1.026829 0.276727 Uiso 0.0282 8 1 d . . .
H1c18 H 0.561986 0.844926 0.285766 Uiso 0.0237 8 1 d . . .
H1c20 H 0.54975 0.586558 0.489486 Uiso 0.0297 8 1 d . . .
H1c21 H 0.590562 0.398076 0.557 Uiso 0.0365 8 1 d . . .
H1c22 H 0.669638 0.255555 0.53106 Uiso 0.0349 8 1 d . . .
H1c23 H 0.705909 0.298167 0.435985 Uiso 0.0357 8 1 d . . .
H1c24 H 0.663845 0.48353 0.367211 Uiso 0.0278 8 1 d . . .
H1c12 H -0.014397 0.771507 0.129769 Uiso 0.0947 8 0.860(2) d . . .
H2c12 H -0.062619 0.655043 0.095119 Uiso 0.0947 8 0.860(2) d . . .
H3c12 H -0.003367 0.623788 0.158169 Uiso 0.0947 8 0.860(2) d . . .
H1c11 H 0.146734 0.588608 0.038962 Uiso 0.0508 8 0.860(2) d . . .
H2c11 H 0.200316 0.684456 0.084273 Uiso 0.0508 8 0.860(2) d . . .
H3c11 H 0.190508 0.53751 0.108417 Uiso 0.0508 8 0.860(2) d . . .
H1c9 H 0.094725 0.754942 0.190899 Uiso 0.0377 8 0.860(2) d . . .
C11' C 0.0548(9) 0.7544(17) 0.2343(7) Uiso 0.0543(15) 8 0.140(2) d . . .
S1' S -0.0016(4) 0.6950(8) 0.1180(3) Uiso 0.0543(15) 8 0.140(2) d . . .
C10' C 0.06514(13) 0.7267(17) 0.1670(6) Uiso 0.0543(15) 8 0.140(2) d . . .
C12' C 0.0216(10) 0.677(2) 0.0476(10) Uiso 0.0543(15) 8 0.140(2) d . . .
H1c11' H 0.011549 0.722415 0.235229 Uiso 0.0651 8 0.140(2) d . . .
H2c11' H 0.088506 0.708422 0.267989 Uiso 0.0651 8 0.140(2) d . . .
H3c11' H 0.057769 0.850006 0.242821 Uiso 0.0651 8 0.140(2) d . . .
H1c12' H -0.016874 0.657135 0.0113 Uiso 0.0651 8 0.140(2) d . . .
H2c12' H 0.041906 0.75923 0.038389 Uiso 0.0651 8 0.140(2) d . . .
H3c12' H 0.053068 0.603988 0.052785 Uiso 0.0651 8 0.140(2) d . . .
H1c9' H 0.139015 0.696065 0.134474 Uiso 0.0377 8 0.140(2) d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C10 . . 1.749(2) ?
S1 S1' . . 1.623(8) ?
S1 C12' . . 0.532(19) ?
S1 H1c12' . . 1.3475 ?
S1 H2c12' . . 1.3015 ?
S1 H3c12' . . 0.6 ?
N1 N2 . . 1.3528(18) ?
N1 C1 . . 1.4254(16) ?
N1 C7 . . 1.3493(17) ?
N2 N3 . . 1.3090(16) ?
N3 C8 . . 1.369(2) ?
N4 C4 . . 1.4142(17) ?
N4 C13 . . 1.4151(18) ?
N4 C19 . . 1.4301(17) ?
C1 C2 . . 1.386(2) ?
C1 C6 . . 1.3931(18) ?
C2 C3 . . 1.3893(19) ?
C2 H1c2 . . 0.96 ?
C3 C4 . . 1.3956(19) ?
C3 H1c3 . . 0.96 ?
C4 C5 . . 1.394(2) ?
C5 C6 . . 1.3857(18) ?
C5 H1c5 . . 0.96 ?
C6 H1c6 . . 0.96 ?
C7 C8 . . 1.375(2) ?
C7 H1c7 . . 0.96 ?
C8 C9 . . 1.453(2) ?
C9 C10 . . 1.318(3) ?
C9 H1c9 . . 0.96 ?
C9 C10' . . 1.349(4) ?
C9 H1c9' . . 0.96 ?
C10 C11 . . 1.499(3) ?
C10 H1c9' . . 0.5837 ?
C11 H1c11 . . 0.96 ?
C11 H2c11 . . 0.96 ?
C11 H3c11 . . 0.96 ?
C12 H1c12 . . 0.96 ?
C12 H2c12 . . 0.96 ?
C12 H3c12 . . 0.96 ?
C12 S1' . . 0.374(9) ?
C13 C14 . . 1.3930(18) ?
C13 C18 . . 1.3893(19) ?
C14 C15 . . 1.391(2) ?
C14 H1c14 . . 0.96 ?
C15 C16 . . 1.376(2) ?
C15 H1c15 . . 0.96 ?
C16 C17 . . 1.3821(19) ?
C16 H1c16 . . 0.96 ?
C17 C18 . . 1.388(2) ?
C17 H1c17 . . 0.96 ?
C18 H1c18 . . 0.96 ?
C19 C20 . . 1.381(2) ?
C19 C24 . . 1.387(2) ?
C20 C21 . . 1.390(2) ?
C20 H1c20 . . 0.96 ?
C21 C22 . . 1.378(2) ?
C21 H1c21 . . 0.96 ?
C22 C23 . . 1.382(3) ?
C22 H1c22 . . 0.96 ?
C23 C24 . . 1.385(2) ?
C23 H1c23 . . 0.96 ?
C24 H1c24 . . 0.96 ?
H1c12 S1' . . 0.8598 ?
H2c12 S1' . . 1.2921 ?
H3c12 S1' . . 1.1011 ?
H1c9 C10' . . 0.7332 ?
C11' C10' . . 1.50(2) ?
C11' H1c11' . . 0.96 ?
C11' H2c11' . . 0.96 ?
C11' H3c11' . . 0.96 ?
S1' C10' . . 1.515(9) ?
S1' C12' . . 1.67(2) ?
C12' H1c12' . . 0.96 ?
C12' H2c12' . . 0.96 ?
C12' H3c12' . . 0.96 ?
H1c11' H1c11' . 2_555 0.8783 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 S1 S1' . . . 95.4(2) ?
C10 S1 C12' . . . 127(2) ?
C10 S1 H1c12' . . . 158.61 ?
C10 S1 H2c12' . . . 87.53 ?
C10 S1 H3c12' . . . 77.25 ?
S1' S1 C12' . . . 86(2) ?
S1' S1 H1c12' . . . 94.43 ?
S1' S1 H2c12' . . . 96.25 ?
S1' S1 H3c12' . . . 157.07 ?
C12' S1 H1c12' . . . 34.81 ?
C12' S1 H2c12' . . . 40.36 ?
C12' S1 H3c12' . . . 115.87 ?
H1c12' S1 H2c12' . . . 72.55 ?
H1c12' S1 H3c12' . . . 100.04 ?
H2c12' S1 H3c12' . . . 104.99 ?
N2 N1 C1 . . . 120.42(10) ?
N2 N1 C7 . . . 110.70(11) ?
C1 N1 C7 . . . 128.82(13) ?
N1 N2 N3 . . . 106.86(11) ?
N2 N3 C8 . . . 109.85(13) ?
C4 N4 C13 . . . 119.88(11) ?
C4 N4 C19 . . . 118.01(12) ?
C13 N4 C19 . . . 120.29(10) ?
N1 C1 C2 . . . 120.00(11) ?
N1 C1 C6 . . . 119.05(12) ?
C2 C1 C6 . . . 120.93(12) ?
C1 C2 C3 . . . 119.04(12) ?
C1 C2 H1c2 . . . 120.48 ?
C3 C2 H1c2 . . . 120.48 ?
C2 C3 C4 . . . 120.84(13) ?
C2 C3 H1c3 . . . 119.58 ?
C4 C3 H1c3 . . . 119.58 ?
N4 C4 C3 . . . 120.05(12) ?
N4 C4 C5 . . . 120.74(11) ?
C3 C4 C5 . . . 119.20(12) ?
C4 C5 C6 . . . 120.42(12) ?
C4 C5 H1c5 . . . 119.79 ?
C6 C5 H1c5 . . . 119.79 ?
C1 C6 C5 . . . 119.50(13) ?
C1 C6 H1c6 . . . 120.25 ?
C5 C6 H1c6 . . . 120.25 ?
N1 C7 C8 . . . 105.32(13) ?
N1 C7 H1c7 . . . 127.34 ?
C8 C7 H1c7 . . . 127.34 ?
N3 C8 C7 . . . 107.26(11) ?
N3 C8 C9 . . . 119.48(14) ?
C7 C8 C9 . . . 133.23(14) ?
C8 C9 C10 . . . 127.90(18) ?
C8 C9 H1c9 . . . 116.05 ?
C8 C9 C10' . . . 146.5(6) ?
C8 C9 H1c9' . . . 106.74 ?
C10 C9 H1c9 . . . 116.05 ?
C10 C9 C10' . . . 85.0(6) ?
C10 C9 H1c9' . . . 23.65 ?
H1c9 C9 C10' . . . 31.68 ?
H1c9 C9 H1c9' . . . 135.64 ?
C10' C9 H1c9' . . . 106.74 ?
S1 C10 C9 . . . 125.51(17) ?
S1 C10 C11 . . . 110.61(14) ?
S1 C10 H1c9' . . . 156.5 ?
C9 C10 C11 . . . 123.87(17) ?
C9 C10 H1c9' . . . 41.28 ?
C11 C10 H1c9' . . . 86.01 ?
C10 C11 H1c11 . . . 109.47 ?
C10 C11 H2c11 . . . 109.47 ?
C10 C11 H3c11 . . . 109.47 ?
H1c11 C11 H2c11 . . . 109.47 ?
H1c11 C11 H3c11 . . . 109.47 ?
H2c11 C11 H3c11 . . . 109.47 ?
H1c12 C12 H2c12 . . . 109.47 ?
H1c12 C12 H3c12 . . . 109.47 ?
H1c12 C12 S1' . . . 63.34 ?
H2c12 C12 H3c12 . . . 109.47 ?
H2c12 C12 S1' . . . 147.88 ?
H3c12 C12 S1' . . . 102.14 ?
N4 C13 C14 . . . 121.51(12) ?
N4 C13 C18 . . . 119.89(11) ?
C14 C13 C18 . . . 118.58(13) ?
C13 C14 C15 . . . 120.16(13) ?
C13 C14 H1c14 . . . 119.92 ?
C15 C14 H1c14 . . . 119.92 ?
C14 C15 C16 . . . 121.11(13) ?
C14 C15 H1c15 . . . 119.45 ?
C16 C15 H1c15 . . . 119.45 ?
C15 C16 C17 . . . 118.77(14) ?
C15 C16 H1c16 . . . 120.61 ?
C17 C16 H1c16 . . . 120.62 ?
C16 C17 C18 . . . 120.87(13) ?
C16 C17 H1c17 . . . 119.57 ?
C18 C17 H1c17 . . . 119.57 ?
C13 C18 C17 . . . 120.49(11) ?
C13 C18 H1c18 . . . 119.76 ?
C17 C18 H1c18 . . . 119.76 ?
N4 C19 C20 . . . 120.09(13) ?
N4 C19 C24 . . . 120.27(13) ?
C20 C19 C24 . . . 119.64(12) ?
C19 C20 C21 . . . 120.14(15) ?
C19 C20 H1c20 . . . 119.93 ?
C21 C20 H1c20 . . . 119.93 ?
C20 C21 C22 . . . 120.18(17) ?
C20 C21 H1c21 . . . 119.91 ?
C22 C21 H1c21 . . . 119.91 ?
C21 C22 C23 . . . 119.68(15) ?
C21 C22 H1c22 . . . 120.16 ?
C23 C22 H1c22 . . . 120.16 ?
C22 C23 C24 . . . 120.39(15) ?
C22 C23 H1c23 . . . 119.8 ?
C24 C23 H1c23 . . . 119.81 ?
C19 C24 C23 . . . 119.97(15) ?
C19 C24 H1c24 . . . 120.02 ?
C23 C24 H1c24 . . . 120.02 ?
C12 H1c12 S1' . . . 22.87 ?
C12 H2c12 S1' . . . 8.85 ?
C12 H3c12 S1' . . . 19.39 ?
C9 H1c9 C10' . . . 104.88 ?
C10' C11' H1c11' . . . 109.47 ?
C10' C11' H2c11' . . . 109.47 ?
C10' C11' H3c11' . . . 109.47 ?
H1c11' C11' H2c11' . . . 109.47 ?
H1c11' C11' H3c11' . . . 109.47 ?
H2c11' C11' H3c11' . . . 109.47 ?
S1 S1' C12 . . . 117.0(15) ?
S1 S1' H1c12 . . . 136.94 ?
S1 S1' H2c12 . . . 105.33 ?
S1 S1' H3c12 . . . 115.99 ?
S1 S1' C10' . . . 90.0(6) ?
S1 S1' C12' . . . 18.5(7) ?
C12 S1' H1c12 . . . 93.79 ?
C12 S1' H2c12 . . . 23.26 ?
C12 S1' H3c12 . . . 58.47 ?
C12 S1' C10' . . . 137.3(16) ?
C12 S1' C12' . . . 115.3(16) ?
H1c12 S1' H2c12 . . . 91.26 ?
H1c12 S1' H3c12 . . . 105.5 ?
H1c12 S1' C10' . . . 85.72 ?
H1c12 S1' C12' . . . 122.01 ?
H2c12 S1' H3c12 . . . 81.42 ?
H2c12 S1' C10' . . . 160.18 ?
H2c12 S1' C12' . . . 97.75 ?
H3c12 S1' C10' . . . 80.54 ?
H3c12 S1' C12' . . . 132.47 ?
C10' S1' C12' . . . 100.5(9) ?
C9 C10' H1c9 . . . 43.44 ?
C9 C10' C11' . . . 106.0(9) ?
C9 C10' S1' . . . 143.9(11) ?
H1c9 C10' C11' . . . 66.76 ?
H1c9 C10' S1' . . . 169.09 ?
C11' C10' S1' . . . 109.2(8) ?
S1 C12' S1' . . . 76(2) ?
S1 C12' H1c12' . . . 126.74 ?
S1 C12' H2c12' . . . 118.61 ?
S1 C12' H3c12' . . . 34.22 ?
S1' C12' H1c12' . . . 109.47 ?
S1' C12' H2c12' . . . 109.47 ?
S1' C12' H3c12' . . . 109.47 ?
H1c12' C12' H2c12' . . . 109.47 ?
H1c12' C12' H3c12' . . . 109.47 ?
H2c12' C12' H3c12' . . . 109.47 ?
C11' H1c11' H1c11' . . 2_555 135.28 ?
S1 H1c12' C12' . . . 18.45 ?
S1 H2c12' C12' . . . 21.03 ?
S1 H3c12' C12' . . . 29.92 ?
C9 H1c9' C10 . . . 115.07 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C12 H1c12 C11' . . . 0.96 2.27 2.588(14) 98.51 ?
S1' H1c12 C11' . . . 0.86 2.27 2.457(14) 92.43 ?
C12 H3c12 C11' . . . 0.96 2.14 2.588(14) 106.63 ?
S1' H3c12 C11' . . . 1.10 2.14 2.457(14) 92.75 ?
C9 H1c9 C11' . . . 0.96 1.39 2.277(18) 151.77 ?
C9 H1c9 S1' . . . 0.96 2.24 2.725(7) 110.21 ?
C9 H1c9 C10' . . . 0.96 0.73 1.349(4) 104.88 ?
C11' H1c9 C8 . . . 1.39 2.06 3.044(18) 122.70 ?
C11' H1c9 C9 . . . 1.39 0.96 2.277(18) 151.77 ?
C11' H1c9 C10 . . . 1.39 1.94 3.191(17) 146.65 ?
C10' H1c9 C8 . . . 0.73 2.06 2.684(4) 142.70 ?
C10' H1c9 C9 . . . 0.73 0.96 1.349(4) 104.88 ?
C11' H1c11' C12 . . . 0.96 2.39 2.588(14) 91.03 ?
C11' H1c11' C11' . . 2_555 0.96 1.70 2.54(3) 144.04 ?
S1 H3c12' C11 . . . 0.60 2.31 2.674(2) 121.56 ?
C12' H3c12' C10 . . . 0.96 1.72 2.115(18) 100.37 ?
C12' H3c12' C11 . . . 0.96 2.31 3.00(2) 128.49 ?
C9 H1c9' S1 . . . 0.96 2.30 2.7341(17) 106.89 ?
C9 H1c9' C10 . . . 0.96 0.58 1.318(3) 115.07 ?
C9 H1c9' C11 . . . 0.96 1.57 2.487(3) 158.18 ?
C10 H1c9' C8 . . . 0.58 1.96 2.490(2) 152.28 ?
C10 H1c9' C9 . . . 0.58 0.96 1.318(3) 115.07 ?

