# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2071757'
loop_
_audit_author_name
_audit_author_address
'haiyang shu'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2021-03-20 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_audit_creation_date             2021-03-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H42 N4 O2'
_chemical_formula_sum            'C66 H42 N4 O2'
_chemical_formula_weight         923.03
_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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.9207(9)
_cell_length_b                   13.0711(5)
_cell_length_c                   18.5269(13)
_cell_angle_alpha                90
_cell_angle_beta                 113.7100(10)
_cell_angle_gamma                90
_cell_volume                     4638.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7278
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      31.866
_cell_measurement_theta_min      2.455
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.6922
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_av_unetI/netI     0.1316
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            53438
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.089
_diffrn_reflns_theta_min         2.126
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3854
_reflns_number_total             9317
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         9317
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.2266
_refine_ls_R_factor_gt           0.0834
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0539P)²+4.1593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1984
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20),
 C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O1 O 0.07423(8) 0.62987(12) 0.44435(8) 0.0488(4) Uani 1 1 d . U . . .
N2 N -0.04079(9) 0.70488(14) 0.46327(10) 0.0447(4) Uani 1 1 d . U . . .
N3 N 0.12145(9) 0.43092(15) 0.48478(10) 0.0454(4) Uani 1 1 d . U . . .
C4 C 0.20535(10) 0.40001(15) 0.43848(12) 0.0374(4) Uani 1 1 d . U . . .
C5 C -0.02112(11) 0.60148(16) 0.48194(11) 0.0406(5) Uani 1 1 d . U . . .
C6 C 0.03747(11) 0.56480(17) 0.47249(11) 0.0409(5) Uani 1 1 d . U . . .
C7 C -0.06474(11) 0.74811(17) 0.38772(12) 0.0442(5) Uani 1 1 d . U . . .
C8 C 0.12228(11) 0.69723(16) 0.49764(13) 0.0433(5) Uani 1 1 d . U . . .
C9 C 0.23586(10) 0.38682(15) 0.52315(12) 0.0385(5) Uani 1 1 d . U . . .
C10 C 0.13528(11) 0.42847(17) 0.41667(12) 0.0416(5) Uani 1 1 d . U . . .
C11 C 0.30237(11) 0.36264(16) 0.57761(13) 0.0454(5) Uani 1 1 d . U . . .
H11 H 0.338254 0.345841 0.560556 0.054 Uiso 1 1 calc R U . . .
C12 C 0.05922(10) 0.46393(17) 0.49023(11) 0.0406(5) Uani 1 1 d . U . . .
C13 C 0.23123(12) 0.39047(16) 0.38015(13) 0.0444(5) Uani 1 1 d . U . . .
H13 H 0.278324 0.370660 0.393591 0.053 Uiso 1 1 calc R U . . .
C14 C 0.18767(12) 0.41011(17) 0.30284(13) 0.0477(5) Uani 1 1 d . U . . .
H14 H 0.205173 0.404694 0.262962 0.057 Uiso 1 1 calc R U . . .
C15 C 0.11856(12) 0.43770(18) 0.28253(13) 0.0497(6) Uani 1 1 d . U . . .
H15 H 0.089382 0.450173 0.228763 0.060 Uiso 1 1 calc R U . . .
C16 C 0.09118(12) 0.44744(19) 0.33894(12) 0.0507(6) Uani 1 1 d . U . . .
H16 H 0.043847 0.466460 0.324825 0.061 Uiso 1 1 calc R U . . .
C17 C -0.03947(11) 0.78162(18) 0.51651(12) 0.0447(5) Uani 1 1 d . U . . .
C18 C 0.18333(11) 0.40813(16) 0.54993(12) 0.0395(5) Uani 1 1 d . U . . .
C19 C 0.19654(12) 0.40954(17) 0.62950(12) 0.0470(5) Uani 1 1 d . U . . .
H19 H 0.160819 0.425176 0.647102 0.056 Uiso 1 1 calc R U . . .
C20 C -0.07178(14) 0.7024(2) 0.31732(13) 0.0582(6) Uani 1 1 d . U . . .
H20 H -0.057876 0.633502 0.315805 0.070 Uiso 1 1 calc R U . . .
C21 C 0.31570(12) 0.36330(18) 0.65667(14) 0.0516(6) Uani 1 1 d . U . . .
H21 H 0.361182 0.347076 0.694261 0.062 Uiso 1 1 calc R U . . .
C22 C -0.06517(11) 0.87217(17) 0.47421(14) 0.0475(5) Uani 1 1 d . U . . .
C23 C -0.08272(11) 0.85055(18) 0.39180(13) 0.0474(5) Uani 1 1 d . U . . .
C24 C -0.01329(12) 0.7775(2) 0.59784(14) 0.0580(6) Uani 1 1 d . U . . .
H24 H 0.003907 0.715779 0.626102 0.070 Uiso 1 1 calc R U . . .
C25 C 0.26370(12) 0.38730(17) 0.68216(13) 0.0501(6) Uani 1 1 d . U . . .
H25 H 0.274463 0.388503 0.737094 0.060 Uiso 1 1 calc R U . . .
C26 C 0.15368(14) 0.6796(2) 0.57680(14) 0.0593(6) Uani 1 1 d . U . . .
H26 H 0.140898 0.622014 0.599319 0.071 Uiso 1 1 calc R U . . .
C27 C -0.04076(14) 0.9592(2) 0.59405(19) 0.0690(8) Uani 1 1 d . U . . .
H27 H -0.041567 1.019851 0.621889 0.083 Uiso 1 1 calc R U . . .
C28 C -0.11152(13) 0.9069(2) 0.32167(16) 0.0627(7) Uani 1 1 d . U . . .
H28 H -0.125331 0.975961 0.322408 0.075 Uiso 1 1 calc R U . . .
C29 C 0.22304(15) 0.8307(2) 0.59273(18) 0.0674(7) Uani 1 1 d . U . . .
H29 H 0.257719 0.876527 0.625723 0.081 Uiso 1 1 calc R U . . .
C30 C -0.06613(13) 0.9618(2) 0.51419(17) 0.0617(7) Uani 1 1 d . U . . .
H30 H -0.084133 1.023439 0.486227 0.074 Uiso 1 1 calc R U . . .
C31 C -0.11956(15) 0.8608(2) 0.25162(16) 0.0733(8) Uani 1 1 d . U . . .
H31 H -0.139082 0.898528 0.203846 0.088 Uiso 1 1 calc R U . . .
C32 C 0.13974(15) 0.78175(19) 0.46542(15) 0.0603(7) Uani 1 1 d . U . . .
H32 H 0.116746 0.794974 0.410512 0.072 Uiso 1 1 calc R U . . .
C33 C -0.09948(15) 0.7601(2) 0.25013(15) 0.0710(8) Uani 1 1 d . U . . .
H33 H -0.105080 0.730276 0.201184 0.085 Uiso 1 1 calc R U . . .
C34 C -0.01364(13) 0.8702(3) 0.63622(15) 0.0678(8) Uani 1 1 d . U . . .
H34 H 0.005079 0.871993 0.692183 0.081 Uiso 1 1 calc R U . . .
C35 C 0.20435(15) 0.7468(2) 0.62378(16) 0.0704(8) Uani 1 1 d . U . . .
H35 H 0.226673 0.734397 0.678858 0.084 Uiso 1 1 calc R U . . .
C36 C 0.19093(16) 0.84740(19) 0.51333(18) 0.0688(8) Uani 1 1 d . U . . .
H36 H 0.203977 0.904818 0.490855 0.083 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
O1 C6 1.382(2) . ?
O1 C8 1.401(3) . ?
N2 C5 1.415(3) . ?
N2 C7 1.402(3) . ?
N2 C17 1.399(3) . ?
N3 C10 1.404(2) . ?
N3 C12 1.413(2) . ?
N3 C18 1.402(3) . ?
C4 C9 1.447(3) . ?
C4 C10 1.405(3) . ?
C4 C13 1.395(3) . ?
C5 C6 1.391(3) . ?
C5 C12 1.401(3) 5_566 ?
C6 C12 1.390(3) . ?
C7 C20 1.388(3) . ?
C7 C23 1.401(3) . ?
C8 C26 1.364(3) . ?
C8 C32 1.373(3) . ?
C9 C11 1.387(3) . ?
C9 C18 1.404(3) . ?
C10 C16 1.385(3) . ?
C11 H11 0.9500 . ?
C11 C21 1.377(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C22 1.402(3) . ?
C17 C24 1.382(3) . ?
C18 C19 1.386(3) . ?
C19 H19 0.9500 . ?
C19 C25 1.381(3) . ?
C20 H20 0.9500 . ?
C20 C33 1.369(3) . ?
C21 H21 0.9500 . ?
C21 C25 1.385(3) . ?
C22 C23 1.447(3) . ?
C22 C30 1.390(3) . ?
C23 C28 1.401(3) . ?
C24 H24 0.9500 . ?
C24 C34 1.407(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C35 1.382(3) . ?
C27 H27 0.9500 . ?
C27 C30 1.357(4) . ?
C27 C34 1.388(4) . ?
C28 H28 0.9500 . ?
C28 C31 1.378(4) . ?
C29 H29 0.9500 . ?
C29 C35 1.366(4) . ?
C29 C36 1.367(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C33 1.386(4) . ?
C32 H32 0.9500 . ?
C32 C36 1.381(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36 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
C6 O1 C8 118.13(15) . . ?
C7 N2 C5 125.53(17) . . ?
C17 N2 C5 126.24(17) . . ?
C17 N2 C7 108.23(18) . . ?
C10 N3 C12 126.87(17) . . ?
C18 N3 C10 108.45(16) . . ?
C18 N3 C12 124.17(16) . . ?
C10 C4 C9 107.33(17) . . ?
C13 C4 C9 133.6(2) . . ?
C13 C4 C10 119.06(19) . . ?
C6 C5 N2 118.88(19) . . ?
C6 C5 C12 119.77(19) . 5_566 ?
C12 C5 N2 121.35(18) 5_566 . ?
O1 C6 C5 119.19(19) . . ?
O1 C6 C12 119.60(18) . . ?
C12 C6 C5 121.22(19) . . ?
C20 C7 N2 128.7(2) . . ?
C20 C7 C23 122.2(2) . . ?
C23 C7 N2 109.10(19) . . ?
C26 C8 O1 123.4(2) . . ?
C26 C8 C32 120.4(2) . . ?
C32 C8 O1 116.1(2) . . ?
C11 C9 C4 133.79(19) . . ?
C11 C9 C18 119.14(19) . . ?
C18 C9 C4 107.03(17) . . ?
N3 C10 C4 108.40(18) . . ?
C16 C10 N3 129.70(19) . . ?
C16 C10 C4 121.88(18) . . ?
C9 C11 H11 120.4 . . ?
C21 C11 C9 119.2(2) . . ?
C21 C11 H11 120.4 . . ?
C5 C12 N3 121.12(19) 5_566 . ?
C6 C12 N3 119.74(19) . . ?
C6 C12 C5 119.01(18) . 5_566 ?
C4 C13 H13 120.4 . . ?
C14 C13 C4 119.2(2) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.79(19) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.3 . . ?
C16 C15 C14 121.4(2) . . ?
C16 C15 H15 119.3 . . ?
C10 C16 C15 117.6(2) . . ?
C10 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?
N2 C17 C22 108.46(18) . . ?
C24 C17 N2 128.9(2) . . ?
C24 C17 C22 122.5(2) . . ?
N3 C18 C9 108.72(17) . . ?
C19 C18 N3 129.27(19) . . ?
C19 C18 C9 121.93(19) . . ?
C18 C19 H19 121.3 . . ?
C25 C19 C18 117.3(2) . . ?
C25 C19 H19 121.3 . . ?
C7 C20 H20 121.2 . . ?
C33 C20 C7 117.6(3) . . ?
C33 C20 H20 121.2 . . ?
C11 C21 H21 119.6 . . ?
C11 C21 C25 120.9(2) . . ?
C25 C21 H21 119.6 . . ?
C17 C22 C23 107.61(19) . . ?
C30 C22 C17 119.9(2) . . ?
C30 C22 C23 132.4(2) . . ?
C7 C23 C22 106.49(19) . . ?
C7 C23 C28 118.5(2) . . ?
C28 C23 C22 135.0(2) . . ?
C17 C24 H24 122.0 . . ?
C17 C24 C34 115.9(3) . . ?
C34 C24 H24 122.0 . . ?
C19 C25 C21 121.5(2) . . ?
C19 C25 H25 119.3 . . ?
C21 C25 H25 119.3 . . ?
C8 C26 H26 120.5 . . ?
C8 C26 C35 119.1(2) . . ?
C35 C26 H26 120.5 . . ?
C30 C27 H27 119.1 . . ?
C30 C27 C34 121.8(3) . . ?
C34 C27 H27 119.1 . . ?
C23 C28 H28 120.4 . . ?
C31 C28 C23 119.2(3) . . ?
C31 C28 H28 120.4 . . ?
C35 C29 H29 120.6 . . ?
C35 C29 C36 118.8(3) . . ?
C36 C29 H29 120.6 . . ?
C22 C30 H30 120.8 . . ?
C27 C30 C22 118.5(3) . . ?
C27 C30 H30 120.8 . . ?
C28 C31 H31 119.7 . . ?
C28 C31 C33 120.7(2) . . ?
C33 C31 H31 119.7 . . ?
C8 C32 H32 120.2 . . ?
C8 C32 C36 119.6(2) . . ?
C36 C32 H32 120.2 . . ?
C20 C33 C31 121.8(3) . . ?
C20 C33 H33 119.1 . . ?
C31 C33 H33 119.1 . . ?
C24 C34 H34 119.3 . . ?
C27 C34 C24 121.4(2) . . ?
C27 C34 H34 119.3 . . ?
C26 C35 H35 119.3 . . ?
C29 C35 C26 121.4(3) . . ?
C29 C35 H35 119.3 . . ?
C29 C36 C32 120.7(2) . . ?
C29 C36 H36 119.6 . . ?
C32 C36 H36 119.6 . . ?

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 C6 C12 N3 4.6(3) . . . . ?
O1 C6 C12 C5 -179.44(18) . . . 5_566 ?
O1 C8 C26 C35 175.1(2) . . . . ?
O1 C8 C32 C36 -174.8(2) . . . . ?
N2 C5 C6 O1 -0.7(3) . . . . ?
N2 C5 C6 C12 179.77(19) . . . . ?
N2 C7 C20 C33 177.2(2) . . . . ?
N2 C7 C23 C22 3.3(2) . . . . ?
N2 C7 C23 C28 -176.7(2) . . . . ?
N2 C17 C22 C23 -0.2(2) . . . . ?
N2 C17 C22 C30 -176.89(19) . . . . ?
N2 C17 C24 C34 174.4(2) . . . . ?
N3 C10 C16 C15 -178.9(2) . . . . ?
N3 C18 C19 C25 -177.5(2) . . . . ?
C4 C9 C11 C21 175.2(2) . . . . ?
C4 C9 C18 N3 1.7(2) . . . . ?
C4 C9 C18 C19 -175.4(2) . . . . ?
C4 C10 C16 C15 -0.2(3) . . . . ?
C4 C13 C14 C15 -0.9(3) . . . . ?
C5 N2 C7 C20 -2.7(4) . . . . ?
C5 N2 C7 C23 176.75(19) . . . . ?
C5 N2 C17 C22 -178.00(19) . . . . ?
C5 N2 C17 C24 6.8(4) . . . . ?
C5 C6 C12 N3 -175.96(18) . . . . ?
C5 C6 C12 C5 0.1(3) . . . 5_566 ?
C6 O1 C8 C26 24.7(3) . . . . ?
C6 O1 C8 C32 -158.6(2) . . . . ?
C7 N2 C5 C6 66.1(3) . . . . ?
C7 N2 C5 C12 -114.0(2) . . . 5_566 ?
C7 N2 C17 C22 2.3(2) . . . . ?
C7 N2 C17 C24 -172.9(2) . . . . ?
C7 C20 C33 C31 0.4(4) . . . . ?
C7 C23 C28 C31 -1.6(4) . . . . ?
C8 O1 C6 C5 81.3(2) . . . . ?
C8 O1 C6 C12 -99.2(2) . . . . ?
C8 C26 C35 C29 0.6(4) . . . . ?
C8 C32 C36 C29 -1.8(4) . . . . ?
C9 C4 C10 N3 -1.3(2) . . . . ?
C9 C4 C10 C16 179.8(2) . . . . ?
C9 C4 C13 C14 -179.2(2) . . . . ?
C9 C11 C21 C25 0.2(3) . . . . ?
C9 C18 C19 C25 -1.1(3) . . . . ?
C10 N3 C12 C5 121.7(2) . . . 5_566 ?
C10 N3 C12 C6 -62.3(3) . . . . ?
C10 N3 C18 C9 -2.5(2) . . . . ?
C10 N3 C18 C19 174.3(2) . . . . ?
C10 C4 C9 C11 -177.7(2) . . . . ?
C10 C4 C9 C18 -0.2(2) . . . . ?
C10 C4 C13 C14 0.6(3) . . . . ?
C11 C9 C18 N3 179.59(19) . . . . ?
C11 C9 C18 C19 2.5(3) . . . . ?
C11 C21 C25 C19 1.2(4) . . . . ?
C12 N3 C10 C4 174.4(2) . . . . ?
C12 N3 C10 C16 -6.8(4) . . . . ?
C12 N3 C18 C9 -174.79(19) . . . . ?
C12 N3 C18 C19 2.0(4) . . . . ?
C12 C5 C6 O1 179.44(18) 5_566 . . . ?
C12 C5 C6 C12 0.0(3) 5_566 . . . ?
C13 C4 C9 C11 2.1(4) . . . . ?
C13 C4 C9 C18 179.6(2) . . . . ?
C13 C4 C10 N3 178.85(18) . . . . ?
C13 C4 C10 C16 -0.1(3) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C14 C15 C16 C10 -0.1(4) . . . . ?
C17 N2 C5 C6 -113.5(2) . . . . ?
C17 N2 C5 C12 66.3(3) . . . 5_566 ?
C17 N2 C7 C20 177.0(2) . . . . ?
C17 N2 C7 C23 -3.6(2) . . . . ?
C17 C22 C23 C7 -1.9(2) . . . . ?
C17 C22 C23 C28 178.1(2) . . . . ?
C17 C22 C30 C27 1.1(3) . . . . ?
C17 C24 C34 C27 1.9(3) . . . . ?
C18 N3 C10 C4 2.4(2) . . . . ?
C18 N3 C10 C16 -178.8(2) . . . . ?
C18 N3 C12 C5 -67.5(3) . . . 5_566 ?
C18 N3 C12 C6 108.5(2) . . . . ?
C18 C9 C11 C21 -2.0(3) . . . . ?
C18 C19 C25 C21 -0.8(3) . . . . ?
C20 C7 C23 C22 -177.2(2) . . . . ?
C20 C7 C23 C28 2.8(3) . . . . ?
C22 C17 C24 C34 -0.2(3) . . . . ?
C22 C23 C28 C31 178.3(2) . . . . ?
C23 C7 C20 C33 -2.2(4) . . . . ?
C23 C22 C30 C27 -174.6(2) . . . . ?
C23 C28 C31 C33 0.0(4) . . . . ?
C24 C17 C22 C23 175.4(2) . . . . ?
C24 C17 C22 C30 -1.3(3) . . . . ?
C26 C8 C32 C36 2.0(4) . . . . ?
C28 C31 C33 C20 0.7(5) . . . . ?
C30 C22 C23 C7 174.2(2) . . . . ?
C30 C22 C23 C28 -5.8(4) . . . . ?
C30 C27 C34 C24 -2.1(4) . . . . ?
C32 C8 C26 C35 -1.4(4) . . . . ?
C34 C27 C30 C22 0.6(4) . . . . ?
C35 C29 C36 C32 1.0(4) . . . . ?
C36 C29 C35 C26 -0.4(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2071759'
loop_
_audit_author_name
_audit_author_address
'haiyang shu'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2021-03-20 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_audit_creation_date             2021-03-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H21 N2 Se'
_chemical_formula_sum            'C33 H21 N2 Se'
_chemical_formula_weight         524.48
_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'
Se Se -0.0929 2.2259 '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                   12.4514(6)
_cell_length_b                   10.3555(5)
_cell_length_c                   21.7942(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.658(2)
_cell_angle_gamma                90
_cell_volume                     2810.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4788
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.763
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  0.8542
_exptl_absorpt_correction_T_min  0.7632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            34291
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         2.177
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3869
_reflns_number_total             4788
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4788
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0688P)²+2.9590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1374
_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:
 C2(H2A), C3(H3A), C4(H4A), C5(H5A), C8(H8A), C9(H9A), C10(H10A), C11(H11A),
 C17(H17A), C18(H18A), C19(H19A), C20(H20A), C23(H23A), C24(H24A), C25(H25A),
 C26(H26A), C29(H29A), C30(H30A), C31(H31A), C32(H32A), C33(H33A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Se1 Se 0.58427(3) 0.30285(4) 0.52368(2) 0.03889(16) Uani 1 1 d . . . . .
N1 N 0.3448(2) 0.1858(3) 0.53265(14) 0.0319(7) Uani 1 1 d . . . . .
N2 N 0.2824(2) -0.0686(3) 0.50950(13) 0.0310(7) Uani 1 1 d . . . . .
C1 C 0.2102(3) -0.0464(3) 0.46139(17) 0.0322(8) Uani 1 1 d . . . . .
C2 C 0.2237(3) 0.0206(4) 0.40724(18) 0.0390(9) Uani 1 1 d . . . . .
H2A H 0.290172 0.061114 0.398211 0.047 Uiso 1 1 calc R U . . .
C3 C 0.1384(4) 0.0271(4) 0.3668(2) 0.0508(11) Uani 1 1 d . . . . .
H3A H 0.146348 0.072999 0.329371 0.061 Uiso 1 1 calc R U . . .
C4 C 0.0422(4) -0.0313(5) 0.3791(2) 0.0556(12) Uani 1 1 d . . . . .
H4A H -0.015504 -0.024457 0.350382 0.067 Uiso 1 1 calc R U . . .
C5 C 0.0281(3) -0.0996(4) 0.4327(2) 0.0501(11) Uani 1 1 d . . . . .
H5A H -0.039047 -0.138996 0.441055 0.060 Uiso 1 1 calc R U . . .
C6 C 0.1129(3) -0.1104(4) 0.47441(18) 0.0358(9) Uani 1 1 d . . . . .
C7 C 0.1279(3) -0.1744(4) 0.53251(19) 0.0377(9) Uani 1 1 d . . . . .
C8 C 0.0602(4) -0.2476(4) 0.5692(2) 0.0503(11) Uani 1 1 d . . . . .
H8A H -0.012350 -0.262114 0.557094 0.060 Uiso 1 1 calc R U . . .
C9 C 0.0997(4) -0.2980(4) 0.6227(2) 0.0590(14) Uani 1 1 d . . . . .
H9A H 0.053995 -0.347897 0.648037 0.071 Uiso 1 1 calc R U . . .
C10 C 0.2053(5) -0.2778(4) 0.6407(2) 0.0576(13) Uani 1 1 d . . . . .
H10A H 0.230571 -0.314410 0.678138 0.069 Uiso 1 1 calc R U . . .
C11 C 0.2756(4) -0.2047(4) 0.60526(18) 0.0448(10) Uani 1 1 d . . . . .
H11A H 0.348494 -0.192333 0.617203 0.054 Uiso 1 1 calc R U . . .
C12 C 0.2341(3) -0.1516(4) 0.55215(17) 0.0353(9) Uani 1 1 d . . . . .
C13 C 0.3934(3) -0.0356(3) 0.50694(15) 0.0275(8) Uani 1 1 d . . . . .
C14 C 0.4235(3) 0.0941(3) 0.51597(15) 0.0287(8) Uani 1 1 d . . . . .
C15 C 0.5309(3) 0.1302(4) 0.50933(15) 0.0299(8) Uani 1 1 d . . . . .
C16 C 0.2919(3) 0.1861(4) 0.58892(17) 0.0341(9) Uani 1 1 d . . . . .
C17 C 0.3075(3) 0.1070(4) 0.63896(17) 0.0415(10) Uani 1 1 d . . . . .
H17A H 0.358877 0.039141 0.638134 0.050 Uiso 1 1 calc R U . . .
C18 C 0.2464(3) 0.1291(5) 0.69051(19) 0.0496(11) Uani 1 1 d . . . . .
H18A H 0.255037 0.074886 0.725392 0.060 Uiso 1 1 calc R U . . .
C19 C 0.1728(4) 0.2292(5) 0.6919(2) 0.0565(12) Uani 1 1 d . . . . .
H19A H 0.131823 0.242581 0.727850 0.068 Uiso 1 1 calc R U . . .
C20 C 0.1576(3) 0.3095(5) 0.6424(2) 0.0501(11) Uani 1 1 d . . . . .
H20A H 0.107131 0.378192 0.643961 0.060 Uiso 1 1 calc R U . . .
C21 C 0.2183(3) 0.2881(4) 0.58921(19) 0.0387(9) Uani 1 1 d . . . . .
C22 C 0.2238(3) 0.3514(4) 0.53055(19) 0.0384(9) Uani 1 1 d . . . . .
C23 C 0.1699(3) 0.4555(4) 0.5036(2) 0.0468(11) Uani 1 1 d . . . . .
H23A H 0.116124 0.500604 0.525537 0.056 Uiso 1 1 calc R U . . .
C24 C 0.1957(4) 0.4918(4) 0.4449(2) 0.0527(12) Uani 1 1 d . . . . .
H24A H 0.158758 0.561904 0.426078 0.063 Uiso 1 1 calc R U . . .
C25 C 0.2754(4) 0.4268(4) 0.4126(2) 0.0480(11) Uani 1 1 d . . . . .
H25A H 0.291995 0.454136 0.372154 0.058 Uiso 1 1 calc R U . . .
C26 C 0.3299(3) 0.3252(4) 0.43761(18) 0.0394(9) Uani 1 1 d . . . . .
H26A H 0.384230 0.281871 0.415280 0.047 Uiso 1 1 calc R U . . .
C27 C 0.3040(3) 0.2866(4) 0.49655(18) 0.0351(9) Uani 1 1 d . . . . .
C28 C 0.5282(3) 0.3323(4) 0.60444(18) 0.0358(9) Uani 1 1 d . . . . .
C29 C 0.5655(4) 0.2585(5) 0.65272(19) 0.0485(10) Uani 1 1 d . . . . .
H29A H 0.615921 0.191246 0.646137 0.058 Uiso 1 1 calc R U . . .
C30 C 0.5279(5) 0.2843(5) 0.7113(2) 0.0620(14) Uani 1 1 d . . . . .
H30A H 0.552774 0.233425 0.744817 0.074 Uiso 1 1 calc R U . . .
C31 C 0.4564(4) 0.3808(5) 0.7214(2) 0.0601(13) Uani 1 1 d . . . . .
H31A H 0.430306 0.396093 0.761579 0.072 Uiso 1 1 calc R U . . .
C32 C 0.4223(4) 0.4561(5) 0.6731(2) 0.0581(12) Uani 1 1 d . . . . .
H32A H 0.373998 0.525416 0.680223 0.070 Uiso 1 1 calc R U . . .
C33 C 0.4577(3) 0.4319(4) 0.61399(19) 0.0441(10) Uani 1 1 d . . . . .
H33A H 0.433441 0.483681 0.580619 0.053 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
Se1 C15 1.931(4) . ?
Se1 C28 1.925(4) . ?
N1 C14 1.415(4) . ?
N1 C16 1.399(5) . ?
N1 C27 1.399(5) . ?
N2 C1 1.392(5) . ?
N2 C12 1.406(5) . ?
N2 C13 1.426(4) . ?
C1 C2 1.381(5) . ?
C1 C6 1.412(5) . ?
C2 H2A 0.9500 . ?
C2 C3 1.374(6) . ?
C3 H3A 0.9500 . ?
C3 C4 1.372(7) . ?
C4 H4A 0.9500 . ?
C4 C5 1.378(7) . ?
C5 H5A 0.9500 . ?
C5 C6 1.390(6) . ?
C6 C7 1.440(6) . ?
C7 C8 1.392(6) . ?
C7 C12 1.405(6) . ?
C8 H8A 0.9500 . ?
C8 C9 1.366(7) . ?
C9 H9A 0.9500 . ?
C9 C10 1.383(7) . ?
C10 H10A 0.9500 . ?
C10 C11 1.397(6) . ?
C11 H11A 0.9500 . ?
C11 C12 1.377(6) . ?
C13 C14 1.408(5) . ?
C13 C15 1.408(5) 3_656 ?
C14 C15 1.397(5) . ?
C16 C17 1.376(6) . ?
C16 C21 1.399(5) . ?
C17 H17A 0.9500 . ?
C17 C18 1.383(5) . ?
C18 H18A 0.9500 . ?
C18 C19 1.384(7) . ?
C19 H19A 0.9500 . ?
C19 C20 1.374(7) . ?
C20 H20A 0.9500 . ?
C20 C21 1.408(6) . ?
C21 C22 1.439(6) . ?
C22 C23 1.395(6) . ?
C22 C27 1.419(5) . ?
C23 H23A 0.9500 . ?
C23 C24 1.375(6) . ?
C24 H24A 0.9500 . ?
C24 C25 1.396(6) . ?
C25 H25A 0.9500 . ?
C25 C26 1.364(6) . ?
C26 H26A 0.9500 . ?
C26 C27 1.387(6) . ?
C28 C29 1.377(6) . ?
C28 C33 1.372(6) . ?
C29 H29A 0.9500 . ?
C29 C30 1.390(6) . ?
C30 H30A 0.9500 . ?
C30 C31 1.359(7) . ?
C31 H31A 0.9500 . ?
C31 C32 1.374(7) . ?
C32 H32A 0.9500 . ?
C32 C33 1.390(6) . ?
C33 H33A 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
C28 Se1 C15 99.61(15) . . ?
C16 N1 C14 124.2(3) . . ?
C16 N1 C27 108.6(3) . . ?
C27 N1 C14 127.2(3) . . ?
C1 N2 C12 108.7(3) . . ?
C1 N2 C13 123.3(3) . . ?
C12 N2 C13 126.5(3) . . ?
N2 C1 C6 108.6(3) . . ?
C2 C1 N2 129.9(3) . . ?
C2 C1 C6 121.4(3) . . ?
C1 C2 H2A 120.9 . . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 H2A 120.9 . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3A 119.2 . . ?
C3 C4 H4A 119.6 . . ?
C3 C4 C5 120.8(4) . . ?
C5 C4 H4A 119.6 . . ?
C4 C5 H5A 120.2 . . ?
C4 C5 C6 119.5(4) . . ?
C6 C5 H5A 120.2 . . ?
C1 C6 C7 106.8(3) . . ?
C5 C6 C1 118.5(4) . . ?
C5 C6 C7 134.6(4) . . ?
C8 C7 C6 133.0(4) . . ?
C8 C7 C12 119.4(4) . . ?
C12 C7 C6 107.6(3) . . ?
C7 C8 H8A 120.5 . . ?
C9 C8 C7 118.9(4) . . ?
C9 C8 H8A 120.5 . . ?
C8 C9 H9A 119.5 . . ?
C8 C9 C10 121.1(4) . . ?
C10 C9 H9A 119.5 . . ?
C9 C10 H10A 119.2 . . ?
C9 C10 C11 121.7(5) . . ?
C11 C10 H10A 119.2 . . ?
C10 C11 H11A 121.6 . . ?
C12 C11 C10 116.7(4) . . ?
C12 C11 H11A 121.6 . . ?
C7 C12 N2 108.0(3) . . ?
C11 C12 N2 129.9(4) . . ?
C11 C12 C7 122.1(4) . . ?
C14 C13 N2 118.6(3) . . ?
C14 C13 C15 121.5(3) . 3_656 ?
C15 C13 N2 119.7(3) 3_656 . ?
C13 C14 N1 119.5(3) . . ?
C15 C14 N1 120.9(3) . . ?
C15 C14 C13 119.6(3) . . ?
C13 C15 Se1 117.0(2) 3_656 . ?
C14 C15 Se1 124.0(3) . . ?
C14 C15 C13 118.9(3) . 3_656 ?
C17 C16 N1 129.0(4) . . ?
C17 C16 C21 122.2(4) . . ?
C21 C16 N1 108.7(3) . . ?
C16 C17 H17A 121.0 . . ?
C16 C17 C18 118.1(4) . . ?
C18 C17 H17A 121.0 . . ?
C17 C18 H18A 119.6 . . ?
C17 C18 C19 120.8(4) . . ?
C19 C18 H18A 119.6 . . ?
C18 C19 H19A 119.3 . . ?
C20 C19 C18 121.4(4) . . ?
C20 C19 H19A 119.3 . . ?
C19 C20 H20A 120.6 . . ?
C19 C20 C21 118.8(4) . . ?
C21 C20 H20A 120.6 . . ?
C16 C21 C20 118.7(4) . . ?
C16 C21 C22 107.6(3) . . ?
C20 C21 C22 133.7(4) . . ?
C23 C22 C21 134.3(4) . . ?
C23 C22 C27 118.9(4) . . ?
C27 C22 C21 106.8(3) . . ?
C22 C23 H23A 120.4 . . ?
C24 C23 C22 119.1(4) . . ?
C24 C23 H23A 120.4 . . ?
C23 C24 H24A 119.6 . . ?
C23 C24 C25 120.8(4) . . ?
C25 C24 H24A 119.6 . . ?
C24 C25 H25A 119.2 . . ?
C26 C25 C24 121.6(4) . . ?
C26 C25 H25A 119.2 . . ?
C25 C26 H26A 120.9 . . ?
C25 C26 C27 118.2(4) . . ?
C27 C26 H26A 120.9 . . ?
N1 C27 C22 108.2(3) . . ?
C26 C27 N1 130.5(3) . . ?
C26 C27 C22 121.3(4) . . ?
C29 C28 Se1 119.2(3) . . ?
C33 C28 Se1 119.8(3) . . ?
C33 C28 C29 120.8(4) . . ?
C28 C29 H29A 120.6 . . ?
C28 C29 C30 118.8(4) . . ?
C30 C29 H29A 120.6 . . ?
C29 C30 H30A 119.4 . . ?
C31 C30 C29 121.3(5) . . ?
C31 C30 H30A 119.4 . . ?
C30 C31 H31A 120.3 . . ?
C30 C31 C32 119.4(4) . . ?
C32 C31 H31A 120.3 . . ?
C31 C32 H32A 119.7 . . ?
C31 C32 C33 120.6(5) . . ?
C33 C32 H32A 119.7 . . ?
C28 C33 C32 119.1(4) . . ?
C28 C33 H33A 120.4 . . ?
C32 C33 H33A 120.4 . . ?

_platon_squeeze_details          
;
;
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.250 -0.073 0.250 331.9 24.5
2 0.750 -0.054 0.750 331.8 24.0


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2071758'
loop_
_audit_author_name
_audit_author_address
'haiyang shu'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2021-03-20 deposited with the CCDC.	2022-01-10 downloaded from the CCDC.
;
_audit_creation_date             2021-03-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H21 N2 S'
_chemical_formula_sum            'C33 H21 N2 S'
_chemical_formula_weight         477.58
_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'
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                   12.484(6)
_cell_length_b                   10.476(4)
_cell_length_c                   21.890(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.476(14)
_cell_angle_gamma                90
_cell_volume                     2862(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5599
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_correction_T_min  0.9721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42986
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.051
_diffrn_reflns_theta_min         2.538
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3924
_reflns_number_total             5599
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       0.062(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0727
_refine_ls_restrained_S_all      1.087
_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)+(0.1356P)²+0.4872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2185
_refine_ls_wR_factor_ref         0.2406
_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:
 C2(H2A), C3(H3A), C4(H4A), C5(H5A), C8(H8A), C9(H9A), C10(H10A), C11(H11A),
 C17(H17A), C18(H18A), C19(H19A), C20(H20A), C23(H23A), C24(H24A), C25(H25A),
 C26(H26A), C29(H29A), C30(H30A), C31(H31A), C32(H32A), C33(H33A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.57622(7) 0.21323(7) 0.02342(4) 0.0606(3) Uani 1 1 d . . . . .
N1 N 0.34411(18) 0.3194(2) 0.03336(11) 0.0533(6) Uani 1 1 d . . . . .
N2 N 0.71583(18) 0.4271(2) -0.00891(10) 0.0515(6) Uani 1 1 d . . . . .
C1 C 0.3062(2) 0.2175(3) -0.00128(14) 0.0577(7) Uani 1 1 d . . . . .
C2 C 0.3334(3) 0.1778(3) -0.05913(16) 0.0686(9) Uani 1 1 d . . . . .
H2A H 0.385591 0.220252 -0.080876 0.082 Uiso 1 1 calc R U . . .
C3 C 0.2805(3) 0.0729(3) -0.08354(19) 0.0822(11) Uani 1 1 d . . . . .
H3A H 0.297395 0.045290 -0.122506 0.099 Uiso 1 1 calc R U . . .
C4 C 0.2040(4) 0.0085(4) -0.0520(2) 0.0926(12) Uani 1 1 d . . . . .
H4A H 0.169709 -0.061504 -0.069876 0.111 Uiso 1 1 calc R U . . .
C5 C 0.1774(3) 0.0466(4) 0.0059(2) 0.0905(12) Uani 1 1 d . . . . .
H5A H 0.126290 0.001473 0.027359 0.109 Uiso 1 1 calc R U . . .
C6 C 0.2276(3) 0.1537(3) 0.03250(16) 0.0684(9) Uani 1 1 d . . . . .
C7 C 0.2213(3) 0.2172(3) 0.09028(17) 0.0673(9) Uani 1 1 d . . . . .
C8 C 0.1631(3) 0.1949(5) 0.1428(2) 0.0898(12) Uani 1 1 d . . . . .
H8A H 0.115597 0.126687 0.144554 0.108 Uiso 1 1 calc R U . . .
C9 C 0.1773(4) 0.2756(5) 0.1922(2) 0.1008(15) Uani 1 1 d . . . . .
H9A H 0.138385 0.261636 0.227200 0.121 Uiso 1 1 calc R U . . .
C10 C 0.2475(3) 0.3758(4) 0.19062(16) 0.0875(12) Uani 1 1 d . . . . .
H10A H 0.255319 0.428744 0.224545 0.105 Uiso 1 1 calc R U . . .
C11 C 0.3075(3) 0.3998(3) 0.13914(15) 0.0707(9) Uani 1 1 d . . . . .
H11A H 0.355974 0.467126 0.138139 0.085 Uiso 1 1 calc R U . . .
C12 C 0.2921(2) 0.3194(3) 0.08946(14) 0.0582(7) Uani 1 1 d . . . . .
C13 C 0.4226(2) 0.4089(2) 0.01682(11) 0.0478(6) Uani 1 1 d . . . . .
C14 C 0.5302(2) 0.3712(2) 0.01055(11) 0.0468(6) Uani 1 1 d . . . . .
C15 C 0.6061(2) 0.4626(2) -0.00681(11) 0.0473(6) Uani 1 1 d . . . . .
C16 C 0.7896(2) 0.4519(3) 0.03898(13) 0.0519(7) Uani 1 1 d . . . . .
C17 C 0.7762(3) 0.5213(3) 0.09253(13) 0.0617(8) Uani 1 1 d . . . . .
H17A H 0.711127 0.559804 0.100949 0.074 Uiso 1 1 calc R U . . .
C18 C 0.8624(3) 0.5307(4) 0.13241(17) 0.0806(10) Uani 1 1 d . . . . .
H18A H 0.855667 0.577231 0.168286 0.097 Uiso 1 1 calc R U . . .
C19 C 0.9589(3) 0.4725(4) 0.1204(2) 0.0861(11) Uani 1 1 d . . . . .
H19A H 1.016037 0.480380 0.148275 0.103 Uiso 1 1 calc R U . . .
C20 C 0.9715(3) 0.4035(4) 0.0681(2) 0.0813(11) Uani 1 1 d . . . . .
H20A H 1.036862 0.364960 0.060443 0.098 Uiso 1 1 calc R U . . .
C21 C 0.8863(2) 0.3912(3) 0.02640(14) 0.0591(7) Uani 1 1 d . . . . .
C22 C 0.8699(2) 0.3247(3) -0.03099(15) 0.0613(8) Uani 1 1 d . . . . .
C23 C 0.9379(3) 0.2522(4) -0.06683(19) 0.0790(10) Uani 1 1 d . . . . .
H23A H 1.008856 0.237746 -0.054742 0.095 Uiso 1 1 calc R U . . .
C24 C 0.8965(4) 0.2031(3) -0.1205(2) 0.0945(14) Uani 1 1 d . . . . .
H24A H 0.940819 0.155870 -0.145455 0.113 Uiso 1 1 calc R U . . .
C25 C 0.7918(4) 0.2218(4) -0.13835(17) 0.0854(11) Uani 1 1 d . . . . .
H25A H 0.766848 0.185266 -0.174724 0.103 Uiso 1 1 calc R U . . .
C26 C 0.7220(3) 0.2928(3) -0.10431(15) 0.0720(9) Uani 1 1 d . . . . .
H26A H 0.650773 0.304301 -0.116495 0.086 Uiso 1 1 calc R U . . .
C27 C 0.7642(2) 0.3463(3) -0.05071(13) 0.0545(7) Uani 1 1 d . . . . .
C28 C 0.5263(2) 0.1775(3) 0.09675(14) 0.0557(7) Uani 1 1 d . . . . .
C29 C 0.4644(3) 0.0704(3) 0.10490(17) 0.0729(9) Uani 1 1 d . . . . .
H29A H 0.444372 0.020129 0.071521 0.087 Uiso 1 1 calc R U . . .
C30 C 0.4323(3) 0.0378(4) 0.1626(2) 0.0950(13) Uani 1 1 d . . . . .
H30A H 0.391313 -0.035304 0.167902 0.114 Uiso 1 1 calc R U . . .
C31 C 0.4594(4) 0.1104(5) 0.2114(2) 0.1029(14) Uani 1 1 d . . . . .
H31A H 0.433956 0.089877 0.249740 0.123 Uiso 1 1 calc R U . . .
C32 C 0.5247(4) 0.2148(5) 0.20454(18) 0.0975(13) Uani 1 1 d . . . . .
H32A H 0.546660 0.262177 0.238552 0.117 Uiso 1 1 calc R U . . .
C33 C 0.5577(3) 0.2492(4) 0.14739(16) 0.0756(10) Uani 1 1 d . . . . .
H33A H 0.601034 0.320575 0.142689 0.091 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 C14 1.772(3) . ?
S1 C28 1.777(3) . ?
N1 C1 1.386(4) . ?
N1 C12 1.404(4) . ?
N1 C13 1.410(3) . ?
N2 C15 1.422(3) . ?
N2 C16 1.402(3) . ?
N2 C27 1.395(4) . ?
C1 C2 1.383(5) . ?
C1 C6 1.413(4) . ?
C2 H2A 0.9300 . ?
C2 C3 1.382(5) . ?
C3 H3A 0.9300 . ?
C3 C4 1.371(6) . ?
C4 H4A 0.9300 . ?
C4 C5 1.379(6) . ?
C5 H5A 0.9300 . ?
C5 C6 1.404(5) . ?
C6 C7 1.433(5) . ?
C7 C8 1.395(5) . ?
C7 C12 1.389(4) . ?
C8 H8A 0.9300 . ?
C8 C9 1.380(7) . ?
C9 H9A 0.9300 . ?
C9 C10 1.368(6) . ?
C10 H10A 0.9300 . ?
C10 C11 1.392(5) . ?
C11 H11A 0.9300 . ?
C11 C12 1.385(5) . ?
C13 C14 1.410(4) . ?
C13 C15 1.409(4) 3_665 ?
C14 C15 1.405(4) . ?
C16 C17 1.393(4) . ?
C16 C21 1.398(4) . ?
C17 H17A 0.9300 . ?
C17 C18 1.371(5) . ?
C18 H18A 0.9300 . ?
C18 C19 1.382(6) . ?
C19 H19A 0.9300 . ?
C19 C20 1.366(6) . ?
C20 H20A 0.9300 . ?
C20 C21 1.390(5) . ?
C21 C22 1.446(5) . ?
C22 C23 1.396(5) . ?
C22 C27 1.396(4) . ?
C23 H23A 0.9300 . ?
C23 C24 1.371(6) . ?
C24 H24A 0.9300 . ?
C24 C25 1.369(7) . ?
C25 H25A 0.9300 . ?
C25 C26 1.379(5) . ?
C26 H26A 0.9300 . ?
C26 C27 1.391(4) . ?
C28 C29 1.376(4) . ?
C28 C33 1.387(5) . ?
C29 H29A 0.9300 . ?
C29 C30 1.378(5) . ?
C30 H30A 0.9300 . ?
C30 C31 1.348(7) . ?
C31 H31A 0.9300 . ?
C31 C32 1.375(7) . ?
C32 H32A 0.9300 . ?
C32 C33 1.375(5) . ?
C33 H33A 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
C14 S1 C28 102.74(13) . . ?
C1 N1 C12 108.6(2) . . ?
C1 N1 C13 127.0(2) . . ?
C12 N1 C13 124.4(2) . . ?
C16 N2 C15 122.9(2) . . ?
C27 N2 C15 127.8(2) . . ?
C27 N2 C16 108.4(2) . . ?
N1 C1 C6 108.1(3) . . ?
C2 C1 N1 130.1(3) . . ?
C2 C1 C6 121.8(3) . . ?
C1 C2 H2A 121.1 . . ?
C3 C2 C1 117.9(4) . . ?
C3 C2 H2A 121.1 . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 C2 121.9(4) . . ?
C4 C3 H3A 119.0 . . ?
C3 C4 H4A 119.7 . . ?
C3 C4 C5 120.6(4) . . ?
C5 C4 H4A 119.7 . . ?
C4 C5 H5A 120.1 . . ?
C4 C5 C6 119.8(4) . . ?
C6 C5 H5A 120.1 . . ?
C1 C6 C7 107.3(3) . . ?
C5 C6 C1 118.1(4) . . ?
C5 C6 C7 134.6(4) . . ?
C8 C7 C6 133.7(4) . . ?
C12 C7 C6 107.3(3) . . ?
C12 C7 C8 119.0(4) . . ?
C7 C8 H8A 120.5 . . ?
C9 C8 C7 118.9(4) . . ?
C9 C8 H8A 120.5 . . ?
C8 C9 H9A 119.3 . . ?
C10 C9 C8 121.3(4) . . ?
C10 C9 H9A 119.3 . . ?
C9 C10 H10A 119.4 . . ?
C9 C10 C11 121.1(4) . . ?
C11 C10 H10A 119.4 . . ?
C10 C11 H11A 121.3 . . ?
C12 C11 C10 117.3(4) . . ?
C12 C11 H11A 121.3 . . ?
C7 C12 N1 108.7(3) . . ?
C11 C12 N1 129.0(3) . . ?
C11 C12 C7 122.3(3) . . ?
N1 C13 C14 120.6(2) . . ?
C15 C13 N1 120.0(2) 3_665 . ?
C15 C13 C14 119.4(2) 3_665 . ?
C13 C14 S1 123.5(2) . . ?
C15 C14 S1 117.5(2) . . ?
C15 C14 C13 119.1(2) . . ?
C13 C15 N2 119.1(2) 3_665 . ?
C14 C15 N2 119.1(2) . . ?
C14 C15 C13 121.5(2) . 3_665 ?
C17 C16 N2 129.4(3) . . ?
C17 C16 C21 121.8(3) . . ?
C21 C16 N2 108.8(3) . . ?
C16 C17 H17A 121.2 . . ?
C18 C17 C16 117.7(3) . . ?
C18 C17 H17A 121.2 . . ?
C17 C18 H18A 119.3 . . ?
C17 C18 C19 121.4(4) . . ?
C19 C18 H18A 119.3 . . ?
C18 C19 H19A 119.6 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19A 119.6 . . ?
C19 C20 H20A 120.1 . . ?
C19 C20 C21 119.8(3) . . ?
C21 C20 H20A 120.1 . . ?
C16 C21 C22 106.7(3) . . ?
C20 C21 C16 118.6(3) . . ?
C20 C21 C22 134.8(3) . . ?
C23 C22 C21 132.5(3) . . ?
C23 C22 C27 119.9(3) . . ?
C27 C22 C21 107.6(3) . . ?
C22 C23 H23A 121.2 . . ?
C24 C23 C22 117.7(4) . . ?
C24 C23 H23A 121.2 . . ?
C23 C24 H24A 119.1 . . ?
C25 C24 C23 121.8(3) . . ?
C25 C24 H24A 119.1 . . ?
C24 C25 H25A 118.8 . . ?
C24 C25 C26 122.3(4) . . ?
C26 C25 H25A 118.8 . . ?
C25 C26 H26A 121.9 . . ?
C25 C26 C27 116.3(4) . . ?
C27 C26 H26A 121.9 . . ?
N2 C27 C22 108.5(3) . . ?
C26 C27 N2 129.6(3) . . ?
C26 C27 C22 121.9(3) . . ?
C29 C28 S1 120.0(3) . . ?
C29 C28 C33 119.1(3) . . ?
C33 C28 S1 120.6(3) . . ?
C28 C29 H29A 120.0 . . ?
C28 C29 C30 119.9(4) . . ?
C30 C29 H29A 120.0 . . ?
C29 C30 H30A 119.5 . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 H30A 119.5 . . ?
C30 C31 H31A 120.0 . . ?
C30 C31 C32 120.0(4) . . ?
C32 C31 H31A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 C31 120.0(4) . . ?
C33 C32 H32A 120.0 . . ?
C28 C33 H33A 120.0 . . ?
C32 C33 C28 120.0(4) . . ?
C32 C33 H33A 120.0 . . ?

_platon_squeeze_details          
;
;
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.250 -0.029 0.250 357.6 18.4
2 0.250 -0.034 0.750 357.6 18.2


_olex2_submission_special_instructions 'No special instructions were received'
