# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_srp_33g_rt
_database_code_depnum_ccdc_archive 'CCDC 2349027'
loop_
_audit_author_name
_audit_author_address
'Angshuman Roy Choudhury'
;Department of Chemical Sciences Indian Institute of Science Education and Research, Mohali
India
;
_audit_update_record             
;
2024-04-17 deposited with the CCDC.	2024-07-08 downloaded from the CCDC.
;
_audit_creation_date             2020-01-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H16 O S2'
_chemical_formula_sum            'C27 H16 O S2'
_chemical_formula_weight         420.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H16 O1 S2'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7703(3)
_cell_length_b                   9.0158(4)
_cell_length_c                   14.7970(4)
_cell_angle_alpha                106.679(3)
_cell_angle_beta                 92.045(3)
_cell_angle_gamma                113.849(4)
_cell_volume                     1009.60(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2226
_cell_measurement_temperature    298.0(2)
_cell_measurement_theta_max      30.6420
_cell_measurement_theta_min      2.6180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11473
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.775
_diffrn_reflns_theta_min         2.541
_diffrn_ambient_temperature      298.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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    -69.00 118.20   0.30    5.00    --   29.89  54.00-180.00  624
  2  ω    -69.00 118.20   0.30    5.00    --   29.89  54.00 -90.00  624
  3  ω    -69.00  -1.80   0.30    5.00    --   29.89  54.00  30.00  224
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0789004000
_diffrn_orient_matrix_UB_12      0.0738437000
_diffrn_orient_matrix_UB_13      0.0137838000
_diffrn_orient_matrix_UB_21      0.0066800000
_diffrn_orient_matrix_UB_22      -0.0111439000
_diffrn_orient_matrix_UB_23      -0.0488985000
_diffrn_orient_matrix_UB_31      -0.0423202000
_diffrn_orient_matrix_UB_32      0.0522009000
_diffrn_orient_matrix_UB_33      -0.0006890000
_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                3684
_reflns_number_total             6701
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7f (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         0.532
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         6701
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0604
_refine_ls_restrained_S_all      1.033
_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)+(0.1005P)²+0.0231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1620
_refine_ls_wR_factor_ref         0.2122
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C9(H9), C10(H10), C13(H13), C19(H19), C23(H23), C14(H14), C6(H6),
 C5(H5), C27(H27), C24(H24), C25(H25), C26(H26), C2(H2), C1(H1)
;
_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
S2 S 0.55243(7) 0.41311(7) 0.76030(4) 0.05701(19) Uani 1 1 d . . . . .
S1 S 1.46627(9) 0.84162(9) 0.84110(6) 0.0814(2) Uani 1 1 d . . . . .
O1 O 0.8319(2) 0.5312(2) 0.92005(12) 0.0725(5) Uani 1 1 d . . . . .
C16 C 0.1178(2) 0.1530(2) 0.44814(13) 0.0433(4) Uani 1 1 d . . . . .
C17 C 0.2788(2) 0.2009(2) 0.50074(13) 0.0426(4) Uani 1 1 d . . . . .
C21 C 0.0646(2) 0.0311(2) 0.35360(14) 0.0496(4) Uani 1 1 d . . . . .
C12 C 0.3313(2) 0.3273(2) 0.59232(14) 0.0464(4) Uani 1 1 d . . . . .
C11 C 0.5065(2) 0.4017(2) 0.64392(14) 0.0484(4) Uani 1 1 d . . . . .
C8 C 0.7666(2) 0.5290(2) 0.76506(14) 0.0504(4) Uani 1 1 d . . . . .
C18 C 0.3794(2) 0.1167(3) 0.45817(15) 0.0511(4) Uani 1 1 d . . . . .
H18 H 0.4843 0.1454 0.4921 0.061 Uiso 1 1 calc R . . . .
C15 C 0.0105(2) 0.2278(3) 0.48796(16) 0.0507(5) Uani 1 1 d . . . . .
C20 C 0.1687(3) -0.0484(3) 0.31367(15) 0.0547(5) Uani 1 1 d . . . . .
C9 C 0.7973(3) 0.5573(3) 0.68018(15) 0.0517(5) Uani 1 1 d . . . . .
H9 H 0.9050 0.6191 0.6693 0.062 Uiso 1 1 calc R . . . .
C10 C 0.6510(2) 0.4842(3) 0.61103(15) 0.0534(5) Uani 1 1 d . . . . .
H10 H 0.6516 0.4909 0.5495 0.064 Uiso 1 1 calc R . . . .
C13 C 0.2207(3) 0.3931(3) 0.63165(16) 0.0583(5) Uani 1 1 d . . . . .
H13 H 0.2534 0.4716 0.6935 0.070 Uiso 1 1 calc R . . . .
C22 C -0.0931(3) -0.0117(3) 0.29878(16) 0.0585(5) Uani 1 1 d . . . . .
C7 C 0.8846(3) 0.5748(3) 0.85227(15) 0.0564(5) Uani 1 1 d . . . . .
C19 C 0.3263(3) -0.0022(3) 0.37086(17) 0.0583(5) Uani 1 1 d . . . . .
H19 H 0.3938 -0.0564 0.3467 0.070 Uiso 1 1 calc R . . . .
C23 C -0.1955(3) 0.0700(3) 0.34087(19) 0.0659(6) Uani 1 1 d . . . . .
H23 H -0.2980 0.0445 0.3055 0.079 Uiso 1 1 calc R . . . .
C14 C 0.0634(3) 0.3444(3) 0.58080(17) 0.0599(5) Uani 1 1 d . . . . .
H14 H -0.0081 0.3901 0.6089 0.072 Uiso 1 1 calc R . . . .
C6 C 1.0664(3) 0.6637(3) 0.85052(16) 0.0606(5) Uani 1 1 d . . . . .
H6 H 1.1007 0.7145 0.8037 0.073 Uiso 1 1 calc R . . . .
C5 C 1.1828(3) 0.6724(3) 0.91513(16) 0.0605(5) Uani 1 1 d . . . . .
H5 H 1.1424 0.6285 0.9636 0.073 Uiso 1 1 calc R . . . .
C4 C 1.3637(3) 0.7416(3) 0.91892(16) 0.0598(5) Uani 1 1 d . . . . .
C27 C 0.1128(4) -0.1670(3) 0.22056(17) 0.0706(6) Uani 1 1 d . . . . .
H27 H 0.1801 -0.2192 0.1933 0.085 Uiso 1 1 calc R . . . .
C24 C -0.1469(3) 0.1827(3) 0.43028(19) 0.0638(6) Uani 1 1 d . . . . .
H24 H -0.2169 0.2328 0.4555 0.077 Uiso 1 1 calc R . . . .
C25 C -0.1404(3) -0.1297(3) 0.20649(18) 0.0723(7) Uani 1 1 d . . . . .
H25 H -0.2420 -0.1564 0.1696 0.087 Uiso 1 1 calc R . . . .
C3 C 1.4779(3) 0.7307(4) 0.98142(19) 0.0757(7) Uani 1 1 d . . . . .
H3 H 1.443(4) 0.677(4) 1.016(2) 0.091 Uiso 1 1 d R . . . .
C26 C -0.0405(4) -0.2069(3) 0.16905(18) 0.0821(8) Uani 1 1 d . . . . .
H26 H -0.0766 -0.2877 0.1079 0.099 Uiso 1 1 calc R . . . .
C2 C 1.6452(3) 0.8083(4) 0.96455(19) 0.0800(8) Uani 1 1 d . . . . .
H2 H 1.7384 0.8149 1.0004 0.096 Uiso 1 1 calc R . . . .
C1 C 1.6567(3) 0.8708(3) 0.8929(2) 0.0776(7) Uani 1 1 d . . . . .
H1 H 1.7582 0.9248 0.8731 0.093 Uiso 1 1 calc R . . . .


_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
S2 C11 1.718(2) . ?
S2 C8 1.728(2) . ?
S1 C4 1.721(3) . ?
S1 C1 1.698(3) . ?
O1 C7 1.219(3) . ?
C16 C17 1.422(2) . ?
C16 C21 1.428(3) . ?
C16 C15 1.419(3) . ?
C17 C12 1.411(3) . ?
C17 C18 1.435(3) . ?
C21 C20 1.422(3) . ?
C21 C22 1.424(3) . ?
C12 C11 1.478(3) . ?
C12 C13 1.393(3) . ?
C11 C10 1.373(3) . ?
C8 C9 1.367(3) . ?
C8 C7 1.470(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.339(3) . ?
C15 C14 1.392(3) . ?
C15 C24 1.435(3) . ?
C20 C19 1.432(3) . ?
C20 C27 1.401(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.401(3) . ?
C10 H10 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.381(3) . ?
C22 C23 1.432(3) . ?
C22 C25 1.392(3) . ?
C7 C6 1.472(3) . ?
C19 H19 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.342(4) . ?
C14 H14 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.336(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.443(3) . ?
C4 C3 1.391(3) . ?
C27 H27 0.9300 . ?
C27 C26 1.378(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.366(4) . ?
C3 H3 0.79(3) . ?
C3 C2 1.415(4) . ?
C26 H26 0.9300 . ?
C2 H2 0.9300 . ?
C2 C1 1.325(4) . ?
C1 H1 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
C11 S2 C8 91.99(10) . . ?
C1 S1 C4 91.66(13) . . ?
C17 C16 C21 119.89(17) . . ?
C15 C16 C17 120.62(17) . . ?
C15 C16 C21 119.48(17) . . ?
C16 C17 C18 118.14(17) . . ?
C12 C17 C16 118.62(17) . . ?
C12 C17 C18 123.24(17) . . ?
C20 C21 C16 120.16(18) . . ?
C20 C21 C22 119.58(19) . . ?
C22 C21 C16 120.26(19) . . ?
C17 C12 C11 121.02(17) . . ?
C13 C12 C17 119.64(18) . . ?
C13 C12 C11 119.14(18) . . ?
C12 C11 S2 122.68(15) . . ?
C10 C11 S2 111.08(15) . . ?
C10 C11 C12 125.95(18) . . ?
C9 C8 S2 110.60(15) . . ?
C9 C8 C7 130.3(2) . . ?
C7 C8 S2 119.00(16) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 C17 121.75(19) . . ?
C19 C18 H18 119.1 . . ?
C16 C15 C24 118.7(2) . . ?
C14 C15 C16 118.65(18) . . ?
C14 C15 C24 122.7(2) . . ?
C21 C20 C19 118.05(18) . . ?
C27 C20 C21 118.7(2) . . ?
C27 C20 C19 123.3(2) . . ?
C8 C9 H9 123.2 . . ?
C8 C9 C10 113.56(19) . . ?
C10 C9 H9 123.2 . . ?
C11 C10 C9 112.76(18) . . ?
C11 C10 H10 123.6 . . ?
C9 C10 H10 123.6 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(2) . . ?
C14 C13 H13 119.3 . . ?
C21 C22 C23 118.4(2) . . ?
C25 C22 C21 118.8(2) . . ?
C25 C22 C23 122.8(2) . . ?
O1 C7 C8 120.4(2) . . ?
O1 C7 C6 122.6(2) . . ?
C8 C7 C6 116.9(2) . . ?
C18 C19 C20 121.90(19) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.5(2) . . ?
C24 C23 H23 119.3 . . ?
C15 C14 H14 119.6 . . ?
C13 C14 C15 120.9(2) . . ?
C13 C14 H14 119.6 . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 121.0(2) . . ?
C5 C6 H6 119.5 . . ?
C6 C5 H5 116.0 . . ?
C6 C5 C4 128.0(2) . . ?
C4 C5 H5 116.0 . . ?
C5 C4 S1 123.61(17) . . ?
C3 C4 S1 110.59(19) . . ?
C3 C4 C5 125.7(2) . . ?
C20 C27 H27 119.6 . . ?
C26 C27 C20 120.7(3) . . ?
C26 C27 H27 119.6 . . ?
C15 C24 H24 119.1 . . ?
C23 C24 C15 121.7(2) . . ?
C23 C24 H24 119.1 . . ?
C22 C25 H25 119.4 . . ?
C26 C25 C22 121.2(2) . . ?
C26 C25 H25 119.4 . . ?
C4 C3 H3 119(2) . . ?
C4 C3 C2 111.3(3) . . ?
C2 C3 H3 130(2) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 C27 121.0(2) . . ?
C25 C26 H26 119.5 . . ?
C3 C2 H2 123.2 . . ?
C1 C2 C3 113.7(2) . . ?
C1 C2 H2 123.2 . . ?
S1 C1 H1 123.6 . . ?
C2 C1 S1 112.8(2) . . ?
C2 C1 H1 123.6 . . ?


_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 1.089
_oxdiff_exptl_absorpt_empirical_full_min 0.930
####################################################################### 
# 
# 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_pysp_100k
_database_code_depnum_ccdc_archive 'CCDC 2349045'
loop_
_audit_author_name
_audit_author_address
'Angshuman Roy Choudhury'
;Department of Chemical Sciences Indian Institute of Science Education and Research, Mohali
India
;
_audit_update_record             
;
2024-04-17 deposited with the CCDC.	2024-07-08 downloaded from the CCDC.
;
_audit_creation_date             2023-12-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H17 N O S'
_chemical_formula_sum            'C28 H17 N O S'
_chemical_formula_weight         415.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4274(7)
_cell_length_b                   8.9376(9)
_cell_length_c                   15.1384(11)
_cell_angle_alpha                94.307(7)
_cell_angle_beta                 105.783(7)
_cell_angle_gamma                112.410(8)
_cell_volume                     993.68(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3148
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      24.9940
_cell_measurement_theta_min      2.6540
_shelx_estimated_absorpt_T_max   0.961
_shelx_estimated_absorpt_T_min   0.959
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10602
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.046
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_min         2.516
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   12.00    --   29.89  54.00 150.00  624
  2  ω    -69.00 118.20   0.30   12.00    --   29.89  54.00 -60.00  624
  3  ω    -69.00 118.20   0.30   12.00    --   29.89  54.00 -60.00  624
  4  ω     22.00 115.00   0.30   12.00    --   29.89  54.00  30.00  310
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0832048000
_diffrn_orient_matrix_UB_12      0.0472956000
_diffrn_orient_matrix_UB_13      0.0364270000
_diffrn_orient_matrix_UB_21      -0.0416379000
_diffrn_orient_matrix_UB_22      -0.0304516000
_diffrn_orient_matrix_UB_23      0.0337114000
_diffrn_orient_matrix_UB_31      0.0248615000
_diffrn_orient_matrix_UB_32      -0.0671957000
_diffrn_orient_matrix_UB_33      -0.0026654000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2911
_reflns_number_total             3508
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0706
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1616P)²+0.3965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.2350
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C27(H27), C15(H15), C14(H14), C28(H28), C7(H7), C6(H6),
 C18(H18), C22(H22), C4(H4), C20(H20), C17(H17), C21(H21), C3(H3), C2(H2),
 C1(H1)
;
_atom_sites_solution_hydrogens   geom
_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 0.59009(10) 0.45826(8) 0.23774(5) 0.0284(3) Uani 1 1 d . . . . .
O1 O 0.4604(3) 0.1785(2) 0.07621(14) 0.0340(6) Uani 1 1 d . . . . .
N1 N 0.1848(4) -0.3857(3) 0.15906(18) 0.0339(6) Uani 1 1 d . . . . .
C24 C 0.9613(4) 0.9482(3) 0.6413(2) 0.0267(7) Uani 1 1 d . . . . .
C10 C 0.4465(4) 0.2204(3) 0.3161(2) 0.0259(6) Uani 1 1 d . . . . .
H10 H 0.384615 0.113174 0.326516 0.031 Uiso 1 1 calc R U . . .
C13 C 0.6711(4) 0.6780(3) 0.4033(2) 0.0250(6) Uani 1 1 d . . . . .
C25 C 0.8387(4) 0.8916(3) 0.5464(2) 0.0258(7) Uani 1 1 d . . . . .
C16 C 0.7554(4) 0.9925(3) 0.5059(2) 0.0280(7) Uani 1 1 d . . . . .
C11 C 0.5192(4) 0.3651(3) 0.3848(2) 0.0265(6) Uani 1 1 d . . . . .
H11 H 0.512496 0.365987 0.446420 0.032 Uiso 1 1 calc R U . . .
C27 C 0.8929(4) 0.6395(3) 0.5384(2) 0.0267(6) Uani 1 1 d . . . . .
H27 H 0.870355 0.535850 0.504173 0.032 Uiso 1 1 calc R U . . .
C12 C 0.6011(4) 0.5055(3) 0.35278(19) 0.0252(6) Uani 1 1 d . . . . .
C23 C 1.0478(4) 0.8499(3) 0.6821(2) 0.0281(7) Uani 1 1 d . . . . .
C9 C 0.4739(4) 0.2493(3) 0.2321(2) 0.0265(6) Uani 1 1 d . . . . .
C26 C 0.7996(4) 0.7333(3) 0.4953(2) 0.0250(6) Uani 1 1 d . . . . .
C19 C 0.9921(4) 1.1011(3) 0.6945(2) 0.0284(7) Uani 1 1 d . . . . .
C15 C 0.6382(4) 0.9363(3) 0.4127(2) 0.0291(7) Uani 1 1 d . . . . .
H15 H 0.586661 1.004906 0.383294 0.035 Uiso 1 1 calc R U . . .
C14 C 0.5971(4) 0.7830(3) 0.3634(2) 0.0284(7) Uani 1 1 d . . . . .
H14 H 0.516515 0.747598 0.300676 0.034 Uiso 1 1 calc R U . . .
C28 C 1.0128(4) 0.6951(4) 0.6267(2) 0.0283(7) Uani 1 1 d . . . . .
H28 H 1.074663 0.631174 0.652614 0.034 Uiso 1 1 calc R U . . .
C7 C 0.3339(4) -0.0474(3) 0.1477(2) 0.0291(7) Uani 1 1 d . . . . .
H7 H 0.280891 -0.078242 0.195216 0.035 Uiso 1 1 calc R U . . .
C5 C 0.2524(4) -0.3421(3) 0.0888(2) 0.0274(7) Uani 1 1 d . . . . .
C6 C 0.3255(4) -0.1655(3) 0.0844(2) 0.0288(7) Uani 1 1 d . . . . .
H6 H 0.369027 -0.133795 0.034016 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4239(4) 0.1305(3) 0.1457(2) 0.0280(7) Uani 1 1 d . . . . .
C18 C 0.9001(4) 1.1969(3) 0.6515(2) 0.0306(7) Uani 1 1 d . . . . .
H18 H 0.917414 1.297371 0.687036 0.037 Uiso 1 1 calc R U . . .
C22 C 1.1652(4) 0.9075(4) 0.7753(2) 0.0325(7) Uani 1 1 d . . . . .
H22 H 1.225469 0.843665 0.803236 0.039 Uiso 1 1 calc R U . . .
C4 C 0.2584(4) -0.4566(4) 0.0234(2) 0.0322(7) Uani 1 1 d . . . . .
H4 H 0.307579 -0.421890 -0.024860 0.039 Uiso 1 1 calc R U . . .
C20 C 1.1085(4) 1.1517(4) 0.7878(2) 0.0323(7) Uani 1 1 d . . . . .
H20 H 1.128391 1.252458 0.824235 0.039 Uiso 1 1 calc R U . . .
C17 C 0.7897(4) 1.1466(3) 0.5614(2) 0.0288(7) Uani 1 1 d . . . . .
H17 H 0.733699 1.213899 0.534269 0.035 Uiso 1 1 calc R U . . .
C21 C 1.1945(4) 1.0563(4) 0.8274(2) 0.0347(7) Uani 1 1 d . . . . .
H21 H 1.273815 1.092735 0.890421 0.042 Uiso 1 1 calc R U . . .
C3 C 0.1914(4) -0.6224(4) 0.0298(2) 0.0354(7) Uani 1 1 d . . . . .
H3 H 0.194490 -0.702631 -0.013754 0.043 Uiso 1 1 calc R U . . .
C2 C 0.1201(4) -0.6683(4) 0.1009(2) 0.0358(7) Uani 1 1 d . . . . .
H2 H 0.071925 -0.780566 0.106894 0.043 Uiso 1 1 calc R U . . .
C1 C 0.1210(4) -0.5456(4) 0.1633(2) 0.0362(8) Uani 1 1 d . . . . .
H1 H 0.072859 -0.577570 0.212218 0.043 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 C12 1.730(3) . ?
S1 C9 1.729(3) . ?
O1 C8 1.237(3) . ?
N1 C5 1.353(4) . ?
N1 C1 1.335(4) . ?
C24 C25 1.439(4) . ?
C24 C23 1.418(4) . ?
C24 C19 1.426(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.406(4) . ?
C10 C9 1.378(4) . ?
C13 C12 1.481(4) . ?
C13 C26 1.423(4) . ?
C13 C14 1.400(4) . ?
C25 C16 1.419(4) . ?
C25 C26 1.432(4) . ?
C16 C15 1.406(4) . ?
C16 C17 1.441(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.432(4) . ?
C27 C28 1.356(4) . ?
C23 C28 1.444(4) . ?
C23 C22 1.407(4) . ?
C9 C8 1.472(4) . ?
C19 C18 1.440(4) . ?
C19 C20 1.405(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.378(4) . ?
C14 H14 0.9500 . ?
C28 H28 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.339(4) . ?
C7 C8 1.485(4) . ?
C5 C6 1.473(4) . ?
C5 C4 1.394(4) . ?
C6 H6 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.350(4) . ?
C22 H22 0.9500 . ?
C22 C21 1.392(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.393(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(5) . ?
C17 H17 0.9500 . ?
C21 H21 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.385(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.389(4) . ?
C1 H1 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 S1 C12 91.74(13) . . ?
C1 N1 C5 117.1(3) . . ?
C23 C24 C25 119.8(3) . . ?
C23 C24 C19 120.3(3) . . ?
C19 C24 C25 119.9(3) . . ?
C11 C10 H10 123.3 . . ?
C9 C10 H10 123.3 . . ?
C9 C10 C11 113.5(2) . . ?
C26 C13 C12 120.8(3) . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 C26 119.6(3) . . ?
C16 C25 C24 119.2(3) . . ?
C16 C25 C26 121.2(3) . . ?
C26 C25 C24 119.6(3) . . ?
C25 C16 C17 119.5(3) . . ?
C15 C16 C25 118.4(3) . . ?
C15 C16 C17 122.1(3) . . ?
C10 C11 H11 123.7 . . ?
C12 C11 C10 112.6(3) . . ?
C12 C11 H11 123.7 . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C28 C27 C26 121.6(3) . . ?
C13 C12 S1 122.2(2) . . ?
C11 C12 S1 111.4(2) . . ?
C11 C12 C13 126.1(3) . . ?
C24 C23 C28 119.0(3) . . ?
C22 C23 C24 118.6(3) . . ?
C22 C23 C28 122.4(3) . . ?
C10 C9 S1 110.9(2) . . ?
C10 C9 C8 129.4(3) . . ?
C8 C9 S1 119.7(2) . . ?
C13 C26 C25 118.0(3) . . ?
C13 C26 C27 123.2(2) . . ?
C25 C26 C27 118.7(3) . . ?
C24 C19 C18 118.9(3) . . ?
C20 C19 C24 118.9(3) . . ?
C20 C19 C18 122.1(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 C16 121.0(3) . . ?
C14 C15 H15 119.5 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 H14 119.2 . . ?
C27 C28 C23 121.1(3) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.7(3) . . ?
C8 C7 H7 119.1 . . ?
N1 C5 C6 117.4(2) . . ?
N1 C5 C4 122.5(3) . . ?
C4 C5 C6 120.1(3) . . ?
C7 C6 C5 123.5(3) . . ?
C7 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
O1 C8 C9 120.8(3) . . ?
O1 C8 C7 122.4(3) . . ?
C9 C8 C7 116.8(2) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 C19 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
C23 C22 H22 119.4 . . ?
C21 C22 C23 121.2(3) . . ?
C21 C22 H22 119.4 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.5 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 H17 119.4 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
C4 C3 H3 120.6 . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 H3 120.6 . . ?
C3 C2 H2 120.9 . . ?
C3 C2 C1 118.1(3) . . ?
C1 C2 H2 120.9 . . ?
N1 C1 C2 124.5(3) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?

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
S1 C9 C8 O1 -1.6(4) . . . . ?
S1 C9 C8 C7 176.5(2) . . . . ?
N1 C5 C6 C7 2.4(4) . . . . ?
N1 C5 C4 C3 0.5(5) . . . . ?
C24 C25 C16 C15 179.0(2) . . . . ?
C24 C25 C16 C17 -2.3(4) . . . . ?
C24 C25 C26 C13 177.0(2) . . . . ?
C24 C25 C26 C27 -3.8(4) . . . . ?
C24 C23 C28 C27 -3.0(4) . . . . ?
C24 C23 C22 C21 1.0(4) . . . . ?
C24 C19 C18 C17 -1.8(4) . . . . ?
C24 C19 C20 C21 1.0(4) . . . . ?
C10 C11 C12 S1 -0.6(3) . . . . ?
C10 C11 C12 C13 172.3(3) . . . . ?
C10 C9 C8 O1 -179.5(3) . . . . ?
C10 C9 C8 C7 -1.4(5) . . . . ?
C25 C24 C23 C28 0.9(4) . . . . ?
C25 C24 C23 C22 -179.2(2) . . . . ?
C25 C24 C19 C18 -0.5(4) . . . . ?
C25 C24 C19 C20 178.2(2) . . . . ?
C25 C16 C15 C14 3.5(4) . . . . ?
C25 C16 C17 C18 0.1(4) . . . . ?
C16 C25 C26 C13 -1.6(4) . . . . ?
C16 C25 C26 C27 177.6(2) . . . . ?
C16 C15 C14 C13 -0.6(4) . . . . ?
C11 C10 C9 S1 -0.3(3) . . . . ?
C11 C10 C9 C8 177.8(3) . . . . ?
C12 S1 C9 C10 0.0(2) . . . . ?
C12 S1 C9 C8 -178.3(2) . . . . ?
C12 C13 C26 C25 -169.6(2) . . . . ?
C12 C13 C26 C27 11.3(4) . . . . ?
C12 C13 C14 C15 170.7(3) . . . . ?
C23 C24 C25 C16 -178.9(2) . . . . ?
C23 C24 C25 C26 2.5(4) . . . . ?
C23 C24 C19 C18 -179.1(2) . . . . ?
C23 C24 C19 C20 -0.4(4) . . . . ?
C23 C22 C21 C20 -0.3(4) . . . . ?
C9 S1 C12 C13 -172.8(2) . . . . ?
C9 S1 C12 C11 0.3(2) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C26 C13 C12 S1 -132.7(2) . . . . ?
C26 C13 C12 C11 55.1(4) . . . . ?
C26 C13 C14 C15 -3.5(4) . . . . ?
C26 C25 C16 C15 -2.4(4) . . . . ?
C26 C25 C16 C17 176.3(2) . . . . ?
C26 C27 C28 C23 1.6(4) . . . . ?
C19 C24 C25 C16 2.4(4) . . . . ?
C19 C24 C25 C26 -176.2(2) . . . . ?
C19 C24 C23 C28 179.5(2) . . . . ?
C19 C24 C23 C22 -0.6(4) . . . . ?
C19 C18 C17 C16 1.9(4) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C15 C16 C17 C18 178.7(3) . . . . ?
C14 C13 C12 S1 53.2(3) . . . . ?
C14 C13 C12 C11 -118.9(3) . . . . ?
C14 C13 C26 C25 4.5(4) . . . . ?
C14 C13 C26 C27 -174.7(2) . . . . ?
C28 C27 C26 C13 -179.0(2) . . . . ?
C28 C27 C26 C25 1.8(4) . . . . ?
C28 C23 C22 C21 -179.2(3) . . . . ?
C5 N1 C1 C2 0.2(5) . . . . ?
C5 C4 C3 C2 0.3(5) . . . . ?
C6 C7 C8 O1 16.0(5) . . . . ?
C6 C7 C8 C9 -162.1(3) . . . . ?
C6 C5 C4 C3 178.9(3) . . . . ?
C8 C7 C6 C5 174.3(3) . . . . ?
C18 C19 C20 C21 179.7(3) . . . . ?
C22 C23 C28 C27 177.1(3) . . . . ?
C4 C5 C6 C7 -176.1(3) . . . . ?
C4 C3 C2 C1 -0.7(5) . . . . ?
C20 C19 C18 C17 179.6(3) . . . . ?
C17 C16 C15 C14 -175.1(3) . . . . ?
C3 C2 C1 N1 0.5(5) . . . . ?
C1 N1 C5 C6 -179.2(3) . . . . ?
C1 N1 C5 C4 -0.7(4) . . . . ?


_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 1.392
_oxdiff_exptl_absorpt_empirical_full_min 0.800
