# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_as-tubc
_database_code_depnum_ccdc_archive 'CCDC 1986282'
loop_
_audit_author_name
_audit_author_address
'Jerry P Jasinski'
;Keene State College
United States of America
;
_audit_update_record             
;
2020-02-25 deposited with the CCDC.	2020-05-27 downloaded from the CCDC.
;
_audit_creation_date             2018-08-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H16 N4 O S, H2 O'
_chemical_formula_sum            'C21 H18 N4 O2 S'
_chemical_formula_weight         390.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 H16 S1 N4 O1'
_chemical_oxdiff_usercomment     "Saeed's AS-TUBC"
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   6.9104(3)
_cell_length_b                   19.6432(7)
_cell_length_c                   14.0505(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.235(4)
_cell_angle_gamma                90
_cell_volume                     1876.90(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2815
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.5460
_cell_measurement_theta_min      3.1490
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12574
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.705
_diffrn_reflns_theta_min         2.544
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  89.00   1.00    9.23    --   25.99  77.00 120.00   90
  2  ω    -28.00  41.00   1.00    9.23    --   25.99 -57.00 -90.00   69
  3  ω    -41.00  53.00   1.00    9.23    --   25.99 -77.00   0.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1035015000
_diffrn_orient_matrix_UB_12      -0.0000697000
_diffrn_orient_matrix_UB_13      0.0024391000
_diffrn_orient_matrix_UB_21      -0.0114554000
_diffrn_orient_matrix_UB_22      -0.0201318000
_diffrn_orient_matrix_UB_23      -0.0425256000
_diffrn_orient_matrix_UB_31      -0.0074701000
_diffrn_orient_matrix_UB_32      0.0299479000
_diffrn_orient_matrix_UB_33      -0.0285526000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4364
_reflns_number_total             6185
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         6185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1744
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N4(H4), C4(H4A), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10),
 C11(H11), C13(H13), C14(H14), C17(H17), C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.24701(9) 0.55721(2) 0.26019(3) 0.04953(18) Uani 1 1 d . . . . .
O1 O 0.2766(2) 0.66905(6) 0.54542(9) 0.0411(3) Uani 1 1 d . . . . .
N1 N 0.2588(2) 0.65860(6) 0.38290(10) 0.0320(3) Uani 1 1 d . . . . .
H1 H 0.254256 0.682553 0.329623 0.038 Uiso 1 1 calc R . . . .
N2 N 0.2436(2) 0.55382(6) 0.45193(10) 0.0287(3) Uani 1 1 d . . . . .
H2 H 0.244565 0.579698 0.503131 0.034 Uiso 1 1 calc R . . . .
N3 N 0.2662(2) 0.25570(6) 0.64993(9) 0.0278(3) Uani 1 1 d . . . . .
N4 N 0.17082(19) 0.22433(6) 0.49614(8) 0.0236(3) Uani 1 1 d . . . . .
H4 H 0.135392 0.227773 0.432999 0.028 Uiso 1 1 calc R . . . .
C1 C 0.2484(2) 0.58831(8) 0.37041(11) 0.0295(3) Uani 1 1 d . . . . .
C2 C 0.2752(2) 0.69586(8) 0.46684(12) 0.0306(3) Uani 1 1 d . . . . .
C3 C 0.2918(2) 0.77095(8) 0.45661(13) 0.0321(3) Uani 1 1 d . . . . .
C4 C 0.2417(3) 0.80445(8) 0.36865(15) 0.0399(4) Uani 1 1 d . . . . .
H4A H 0.193726 0.779442 0.311438 0.048 Uiso 1 1 calc R . . . .
C5 C 0.2620(3) 0.87486(9) 0.36470(18) 0.0491(5) Uani 1 1 d . . . . .
H5 H 0.227724 0.898071 0.304759 0.059 Uiso 1 1 calc R . . . .
C6 C 0.3316(3) 0.91065(9) 0.44762(19) 0.0517(5) Uani 1 1 d . . . . .
H6 H 0.346914 0.958616 0.444545 0.062 Uiso 1 1 calc R . . . .
C7 C 0.3794(3) 0.87795(10) 0.53478(19) 0.0539(6) Uani 1 1 d . . . . .
H7 H 0.427219 0.903286 0.591694 0.065 Uiso 1 1 calc R . . . .
C8 C 0.3580(3) 0.80776(9) 0.54002(16) 0.0434(4) Uani 1 1 d . . . . .
H8 H 0.388640 0.785152 0.600600 0.052 Uiso 1 1 calc R . . . .
C9 C 0.2372(2) 0.48348(7) 0.47063(10) 0.0254(3) Uani 1 1 d . . . . .
C10 C 0.2010(3) 0.43250(8) 0.40217(12) 0.0387(4) Uani 1 1 d . . . . .
H10 H 0.178357 0.443455 0.335252 0.046 Uiso 1 1 calc R . . . .
C11 C 0.1980(3) 0.36535(8) 0.43155(11) 0.0357(4) Uani 1 1 d . . . . .
H11 H 0.177153 0.330515 0.383935 0.043 Uiso 1 1 calc R . . . .
C12 C 0.2244(2) 0.34741(7) 0.52826(10) 0.0237(3) Uani 1 1 d . . . . .
C13 C 0.2557(3) 0.39948(8) 0.59628(11) 0.0311(3) Uani 1 1 d . . . . .
H13 H 0.271752 0.388841 0.663178 0.037 Uiso 1 1 calc R . . . .
C14 C 0.2638(3) 0.46609(8) 0.56776(11) 0.0313(3) Uani 1 1 d . . . . .
H14 H 0.287883 0.500882 0.615359 0.038 Uiso 1 1 calc R . . . .
C15 C 0.2204(2) 0.27662(7) 0.55922(10) 0.0229(3) Uani 1 1 d . . . . .
C16 C 0.1862(2) 0.16527(7) 0.54895(10) 0.0242(3) Uani 1 1 d . . . . .
C17 C 0.1563(2) 0.09752(7) 0.52198(11) 0.0293(3) Uani 1 1 d . . . . .
H17 H 0.116050 0.084539 0.456312 0.035 Uiso 1 1 calc R . . . .
C18 C 0.1881(3) 0.05005(8) 0.59546(13) 0.0369(4) Uani 1 1 d . . . . .
H18 H 0.168833 0.003143 0.580199 0.044 Uiso 1 1 calc R . . . .
C19 C 0.2478(3) 0.06944(9) 0.69166(13) 0.0407(4) Uani 1 1 d . . . . .
H19 H 0.269762 0.035279 0.740246 0.049 Uiso 1 1 calc R . . . .
C20 C 0.2761(3) 0.13689(9) 0.71838(12) 0.0385(4) Uani 1 1 d . . . . .
H20 H 0.314656 0.149623 0.784248 0.046 Uiso 1 1 calc R . . . .
C21 C 0.2459(2) 0.18544(7) 0.64524(10) 0.0269(3) Uani 1 1 d . . . . .
O1W O 0.5727(2) 0.29592(6) 0.79534(8) 0.0399(3) Uani 1 1 d . . . . .
H1WA H 0.589380 0.339715 0.792197 0.060 Uiso 1 1 d G . . . .
H1WB H 0.460830 0.288304 0.757452 0.060 Uiso 1 1 d G . . . .


_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 C1 1.6632(17) . ?
O1 C2 1.2217(19) . ?
N1 H1 0.8800 . ?
N1 C1 1.3919(19) . ?
N1 C2 1.376(2) . ?
N2 H2 0.8800 . ?
N2 C1 1.336(2) . ?
N2 C9 1.4085(18) . ?
N3 C15 1.3229(17) . ?
N3 C21 1.388(2) . ?
N4 H4 0.8800 . ?
N4 C15 1.3601(18) . ?
N4 C16 1.3710(18) . ?
C2 C3 1.488(2) . ?
C3 C4 1.389(3) . ?
C3 C8 1.384(3) . ?
C4 H4A 0.9500 . ?
C4 C5 1.392(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.370(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(2) . ?
C9 C14 1.387(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(2) . ?
C12 C13 1.390(2) . ?
C12 C15 1.4588(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.372(2) . ?
C14 H14 0.9500 . ?
C16 C17 1.389(2) . ?
C16 C21 1.400(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(2) . ?
O1W H1WA 0.8702 . ?
O1W H1WB 0.8700 . ?

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
C1 N1 H1 115.5 . . ?
C2 N1 H1 115.5 . . ?
C2 N1 C1 129.09(14) . . ?
C1 N2 H2 114.2 . . ?
C1 N2 C9 131.58(13) . . ?
C9 N2 H2 114.2 . . ?
C15 N3 C21 104.97(12) . . ?
C15 N4 H4 126.3 . . ?
C15 N4 C16 107.46(12) . . ?
C16 N4 H4 126.3 . . ?
N1 C1 S1 118.26(12) . . ?
N2 C1 S1 127.94(12) . . ?
N2 C1 N1 113.79(14) . . ?
O1 C2 N1 122.12(14) . . ?
O1 C2 C3 121.74(15) . . ?
N1 C2 C3 116.14(14) . . ?
C4 C3 C2 122.98(16) . . ?
C8 C3 C2 117.10(16) . . ?
C8 C3 C4 119.92(16) . . ?
C3 C4 H4A 120.2 . . ?
C3 C4 C5 119.69(19) . . ?
C5 C4 H4A 120.2 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(2) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.73(18) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.1(2) . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 119.7(2) . . ?
C3 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 N2 126.12(13) . . ?
C10 C9 C14 118.87(13) . . ?
C14 C9 N2 114.97(13) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.62(15) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 121.97(15) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C13 117.70(13) . . ?
C11 C12 C15 121.95(13) . . ?
C13 C12 C15 120.35(13) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.67(14) . . ?
C14 C13 H13 119.7 . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.13(14) . . ?
C13 C14 H14 119.4 . . ?
N3 C15 N4 112.49(12) . . ?
N3 C15 C12 124.71(13) . . ?
N4 C15 C12 122.79(12) . . ?
N4 C16 C17 132.04(13) . . ?
N4 C16 C21 105.35(12) . . ?
C17 C16 C21 122.60(13) . . ?
C16 C17 H17 121.7 . . ?
C18 C17 C16 116.57(15) . . ?
C18 C17 H17 121.7 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.41(15) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.0 . . ?
C20 C19 C18 121.91(15) . . ?
C20 C19 H19 119.0 . . ?
C19 C20 H20 121.3 . . ?
C19 C20 C21 117.49(16) . . ?
C21 C20 H20 121.3 . . ?
N3 C21 C16 109.72(12) . . ?
N3 C21 C20 130.28(14) . . ?
C20 C21 C16 120.00(14) . . ?
H1WA O1W H1WB 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O1W 0.88 2.33 3.0761(19) 142.4 3_666 yes
N2 H2 O1 0.88 1.85 2.6067(17) 142.4 . yes
N4 H4 O1W 0.88 1.96 2.8103(16) 161.6 4_565 yes
C4 H4A O1W 0.95 2.81 3.449(2) 125.2 3_666 yes
C10 H10 S1 0.95 2.55 3.2104(17) 126.7 . yes
C20 H20 O1 0.95 2.61 3.461(2) 149.4 2_546 yes
O1W H1WA S1 0.87 2.49 3.2911(13) 152.8 3_666 yes
O1W H1WB N3 0.87 1.94 2.7832(17) 161.6 . yes

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
O1 C2 C3 C4 -163.18(17) . . . . ?
O1 C2 C3 C8 15.9(2) . . . . ?
N1 C2 C3 C4 17.0(2) . . . . ?
N1 C2 C3 C8 -163.93(16) . . . . ?
N2 C9 C10 C11 -179.53(16) . . . . ?
N2 C9 C14 C13 178.22(15) . . . . ?
N4 C16 C17 C18 179.16(16) . . . . ?
N4 C16 C21 N3 -0.05(17) . . . . ?
N4 C16 C21 C20 -179.78(15) . . . . ?
C1 N1 C2 O1 -2.4(3) . . . . ?
C1 N1 C2 C3 177.42(15) . . . . ?
C1 N2 C9 C10 -11.8(3) . . . . ?
C1 N2 C9 C14 170.60(17) . . . . ?
C2 N1 C1 S1 -175.18(14) . . . . ?
C2 N1 C1 N2 3.9(2) . . . . ?
C2 C3 C4 C5 -179.70(16) . . . . ?
C2 C3 C8 C7 178.99(18) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 C3 C8 C7 -1.9(3) . . . . ?
C4 C5 C6 C7 -0.8(3) . . . . ?
C5 C6 C7 C8 0.1(3) . . . . ?
C6 C7 C8 C3 1.2(3) . . . . ?
C8 C3 C4 C5 1.2(3) . . . . ?
C9 N2 C1 S1 0.4(3) . . . . ?
C9 N2 C1 N1 -178.54(15) . . . . ?
C9 C10 C11 C12 2.0(3) . . . . ?
C10 C9 C14 C13 0.4(3) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C10 C11 C12 C15 179.75(16) . . . . ?
C11 C12 C13 C14 -1.2(2) . . . . ?
C11 C12 C15 N3 172.05(16) . . . . ?
C11 C12 C15 N4 -7.0(2) . . . . ?
C12 C13 C14 C9 1.2(3) . . . . ?
C13 C12 C15 N3 -7.8(2) . . . . ?
C13 C12 C15 N4 173.16(15) . . . . ?
C14 C9 C10 C11 -2.0(3) . . . . ?
C15 N3 C21 C16 -0.14(17) . . . . ?
C15 N3 C21 C20 179.56(18) . . . . ?
C15 N4 C16 C17 -178.90(16) . . . . ?
C15 N4 C16 C21 0.22(16) . . . . ?
C15 C12 C13 C14 178.64(15) . . . . ?
C16 N4 C15 N3 -0.33(17) . . . . ?
C16 N4 C15 C12 178.79(13) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C17 C16 C21 N3 179.18(14) . . . . ?
C17 C16 C21 C20 -0.6(2) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C18 C19 C20 C21 -1.1(3) . . . . ?
C19 C20 C21 N3 -178.69(17) . . . . ?
C19 C20 C21 C16 1.0(3) . . . . ?
C21 N3 C15 N4 0.29(17) . . . . ?
C21 N3 C15 C12 -178.81(14) . . . . ?
C21 C16 C17 C18 0.2(2) . . . . ?

_olex2_exptl_crystal_mounting_method 'POLYMER LOOP'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.357
_oxdiff_exptl_absorpt_empirical_full_min 0.632
