# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_new
_database_code_depnum_ccdc_archive 'CCDC 2323074'
loop_
_audit_author_name
_audit_author_address
'Pengchong Xue'
;Tianjin Normal University
China
;
_audit_update_record             
;
2024-01-02 deposited with the CCDC.	2024-07-12 downloaded from the CCDC.
;
_audit_creation_date             2024-01-02
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.18 svn.r64d69d6c for OlexSys, GUI svn.r6354)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H18 N4 S, C6 H11 Cl'
_chemical_formula_sum            'C39 H29 Cl N4 S'
_chemical_formula_weight         621.16
_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'
Cl Cl 0.1484 0.1585 '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      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                   9.141(3)
_cell_length_b                   11.626(4)
_cell_length_c                   16.239(6)
_cell_angle_alpha                102.613(6)
_cell_angle_beta                 100.303(7)
_cell_angle_gamma                98.033(7)
_cell_volume                     1628.1(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3507
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.216
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.1519
_diffrn_reflns_Laue_measured_fraction_full 0.870
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7117
_diffrn_reflns_point_group_measured_fraction_full 0.870
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.827
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.870
_diffrn_measured_fraction_theta_max 0.870
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2883
_reflns_number_total             4988
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_refine_diff_density_max         1.661
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.369
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4988
_refine_ls_number_restraints     270
_refine_ls_R_factor_all          0.4079
_refine_ls_R_factor_gt           0.3440
_refine_ls_restrained_S_all      1.335
_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)+(0.0001P)²+122.6507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.7106
_refine_ls_wR_factor_ref         0.7254
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(N2) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C18) \\sim Ueq,
Uanis(C19) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.005
Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(S1) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(N1) \\sim
Ueq, Uanis(C1) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C24) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.003 and
sigma for terminal atoms of 0.005
Uanis(C23) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.005
Uanis(C21) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.005
Uanis(N3) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.005
Uanis(C29) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of
0.003 and sigma for terminal atoms of 0.005
Uanis(C14) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C4) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
3. Rigid body (RIGU) restrains
 C34, C39, C38, C36, C35, C37, Cl1
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0009
4.a Ternary CH refined with riding coordinates:
 C34(H34)
4.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B)
4.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C2(H2), C6(H6), C10(H10), C9(H9), C13(H13), C19(H19),
 C18(H18), C16(H16), C15(H15), C25(H25), C23(H23), C22(H22), C32(H32), C31(H31),
  C29(H29), C28(H28)
4.d Fitted hexagon refined as free rotating group:
 C5(C4,C3,C2,C7,C6), C11(C10,C9,C8,C13,C12), C14(C19,C18,C17,C16,C15), C26(C25,
 C24,C23,C22,C21), C27(C32,C31,C30,C29,C28)
;
_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
C1 C 0.505(4) -0.253(3) -0.369(2) 0.055(8) Uani 1 1 d . U . . .
C5 C 0.657(2) -0.0893(18) -0.1395(10) 0.058(9) Uani 1 1 d G U . . .
H5 H 0.631965 -0.084163 -0.085964 0.069 Uiso 1 1 calc R U . . .
C4 C 0.788(2) -0.0177(16) -0.1459(10) 0.040(7) Uani 1 1 d G U . . .
C3 C 0.8255(19) -0.0255(17) -0.2259(13) 0.063(9) Uani 1 1 d G U . . .
H3 H 0.912839 0.022453 -0.230222 0.075 Uiso 1 1 calc R U . . .
C2 C 0.733(2) -0.1048(19) -0.2994(10) 0.066(10) Uani 1 1 d G U . . .
H2 H 0.758207 -0.109995 -0.352894 0.079 Uiso 1 1 calc R U . . .
C7 C 0.602(2) -0.1764(17) -0.2929(11) 0.050(8) Uani 1 1 d G U . . .
C6 C 0.5646(18) -0.1687(17) -0.2130(13) 0.064(9) Uani 1 1 d G U . . .
H6 H 0.477330 -0.216614 -0.208637 0.077 Uiso 1 1 calc R U . . .
C11 C 1.0468(17) 0.2623(13) 0.0727(9) 0.029(6) Uani 1 1 d G U . . .
C10 C 1.0932(15) 0.2430(13) -0.0054(10) 0.034(6) Uani 1 1 d G U . . .
H10 H 1.178159 0.292279 -0.011145 0.041 Uiso 1 1 calc R U . . .
C9 C 1.0126(18) 0.1500(15) -0.0749(8) 0.046(7) Uani 1 1 d G U . . .
H9 H 1.043627 0.137120 -0.127149 0.055 Uiso 1 1 calc R U . . .
C8 C 0.8856(17) 0.0764(13) -0.0663(9) 0.032(6) Uani 1 1 d G U . . .
C13 C 0.8392(16) 0.0957(13) 0.0117(11) 0.040(7) Uani 1 1 d G U . . .
H13 H 0.754254 0.046425 0.017452 0.048 Uiso 1 1 calc R U . . .
C12 C 0.9198(18) 0.1887(15) 0.0812(8) 0.040(7) Uani 1 1 d G U . . .
C14 C 1.2209(15) 0.4563(12) 0.1199(11) 0.019(5) Uani 1 1 d G U . . .
C19 C 1.3738(15) 0.4558(12) 0.1233(11) 0.035(6) Uani 1 1 d G U . . .
H19 H 1.417067 0.394752 0.140555 0.042 Uiso 1 1 calc R U . . .
C18 C 1.4620(12) 0.5467(14) 0.1010(11) 0.031(6) Uani 1 1 d G U . . .
H18 H 1.564338 0.546394 0.103249 0.038 Uiso 1 1 calc R U . . .
C17 C 1.3973(16) 0.6380(12) 0.0752(11) 0.028(6) Uani 1 1 d G U . . .
C16 C 1.2444(17) 0.6385(12) 0.0719(11) 0.048(8) Uani 1 1 d G U . . .
H16 H 1.201110 0.699540 0.054629 0.057 Uiso 1 1 calc R U . . .
C15 C 1.1562(12) 0.5476(14) 0.0942(11) 0.032(6) Uani 1 1 d G U . . .
H15 H 1.053836 0.547899 0.091934 0.038 Uiso 1 1 calc R U . . .
C20 C 1.482(3) 0.732(3) 0.052(2) 0.048(8) Uani 1 1 d . U . . .
C26 C 1.0079(17) 0.3001(15) 0.2505(10) 0.045(7) Uani 1 1 d G U . . .
C25 C 1.0083(18) 0.3036(15) 0.3366(12) 0.050(8) Uani 1 1 d G U . . .
H25 H 0.931017 0.255963 0.350850 0.060 Uiso 1 1 calc R U . . .
C24 C 1.124(2) 0.3783(16) 0.4015(9) 0.041(7) Uani 1 1 d G U . . .
C23 C 1.2400(17) 0.4495(14) 0.3802(9) 0.038(7) Uani 1 1 d G U . . .
H23 H 1.317629 0.499407 0.423611 0.046 Uiso 1 1 calc R U . . .
C22 C 1.2395(17) 0.4460(14) 0.2941(11) 0.038(7) Uani 1 1 d G U . . .
H22 H 1.316851 0.493645 0.279824 0.045 Uiso 1 1 calc R U . . .
C21 C 1.123(2) 0.3714(16) 0.2292(8) 0.041(7) Uani 1 1 d G U . . .
C27 C 1.1265(18) 0.3792(15) 0.4945(8) 0.024(5) Uani 1 1 d G U . . .
C32 C 0.9946(15) 0.3438(16) 0.5210(10) 0.045(7) Uani 1 1 d G U . . .
H32 H 0.903262 0.317164 0.480703 0.054 Uiso 1 1 calc R U . . .
C31 C 0.9992(17) 0.3483(17) 0.6077(11) 0.049(8) Uani 1 1 d G U . . .
H31 H 0.910950 0.324702 0.625388 0.059 Uiso 1 1 calc R U . . .
C30 C 1.136(2) 0.3882(18) 0.6679(8) 0.044(7) Uani 1 1 d G U . . .
C29 C 1.2676(16) 0.4236(18) 0.6414(10) 0.064(10) Uani 1 1 d G U . . .
H29 H 1.358981 0.450222 0.681675 0.077 Uiso 1 1 calc R U . . .
C28 C 1.2630(15) 0.4190(16) 0.5547(11) 0.045(7) Uani 1 1 d G U . . .
H28 H 1.351296 0.442685 0.536990 0.054 Uiso 1 1 calc R U . . .
C33 C 1.140(5) 0.389(4) 0.756(3) 0.080(11) Uani 1 1 d . U . . .
C34 C 0.529(8) -0.113(6) 0.358(5) 0.153(13) Uani 1 1 d . . . . .
H34 H 0.489978 -0.037562 0.364616 0.184 Uiso 1 1 calc R U . . .
C35 C 0.604(7) -0.117(6) 0.283(5) 0.154(14) Uani 1 1 d . . . . .
H35A H 0.625239 -0.196559 0.264859 0.185 Uiso 1 1 calc R U . . .
H35B H 0.534257 -0.102549 0.235786 0.185 Uiso 1 1 calc R U . . .
C36 C 0.747(7) -0.029(6) 0.301(5) 0.166(17) Uani 1 1 d . . . . .
H36A H 0.800542 -0.053995 0.255548 0.199 Uiso 1 1 calc R U . . .
H36B H 0.721505 0.048002 0.296518 0.199 Uiso 1 1 calc R U . . .
C37 C 0.847(8) -0.011(6) 0.379(5) 0.172(17) Uani 1 1 d . . . . .
H37A H 0.913928 0.065507 0.391738 0.206 Uiso 1 1 calc R U . . .
H37B H 0.907964 -0.073184 0.375061 0.206 Uiso 1 1 calc R U . . .
C38 C 0.769(7) -0.014(6) 0.453(5) 0.172(16) Uani 1 1 d . . . . .
H38A H 0.840465 -0.027408 0.499943 0.207 Uiso 1 1 calc R U . . .
H38B H 0.745715 0.065037 0.472489 0.207 Uiso 1 1 calc R U . . .
C39 C 0.635(7) -0.099(6) 0.438(5) 0.162(16) Uani 1 1 d . . . . .
H39A H 0.583909 -0.075857 0.485064 0.194 Uiso 1 1 calc R U . . .
H39B H 0.661733 -0.176047 0.439883 0.194 Uiso 1 1 calc R U . . .
Cl1 Cl 0.372(2) -0.2228(19) 0.3329(17) 0.213(10) Uani 1 1 d . . . . .
N1 N 0.421(4) -0.307(3) -0.433(3) 0.096(11) Uani 1 1 d . U . . .
N2 N 1.550(4) 0.809(3) 0.033(2) 0.085(10) Uani 1 1 d . U . . .
N3 N 1.126(3) 0.365(2) 0.1409(15) 0.041(6) Uani 1 1 d . U . . .
N4 N 1.149(4) 0.388(3) 0.827(3) 0.097(11) Uani 1 1 d . U . . .
S1 S 0.8466(10) 0.2186(8) 0.1737(6) 0.062(3) Uani 1 1 d . 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
C1 C7 1.42(4) . ?
C1 N1 1.16(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.3900 . ?
C5 C6 1.3900 . ?
C4 C3 1.3900 . ?
C4 C8 1.537(18) . ?
C3 H3 0.9300 . ?
C3 C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 C7 1.3900 . ?
C7 C6 1.3900 . ?
C6 H6 0.9300 . ?
C11 C10 1.3900 . ?
C11 C12 1.3900 . ?
C11 N3 1.44(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C12 S1 1.737(14) . ?
C14 C19 1.3900 . ?
C14 C15 1.3900 . ?
C14 N3 1.42(2) . ?
C19 H19 0.9300 . ?
C19 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C17 1.3900 . ?
C17 C16 1.3900 . ?
C17 C20 1.41(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.3900 . ?
C15 H15 0.9300 . ?
C20 N2 1.16(4) . ?
C26 C25 1.3900 . ?
C26 C21 1.3900 . ?
C26 S1 1.750(15) . ?
C25 H25 0.9300 . ?
C25 C24 1.3900 . ?
C24 C23 1.3900 . ?
C24 C27 1.505(17) . ?
C23 H23 0.9300 . ?
C23 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C21 N3 1.42(3) . ?
C27 C32 1.3900 . ?
C27 C28 1.3900 . ?
C32 H32 0.9300 . ?
C32 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C30 1.3900 . ?
C30 C29 1.3900 . ?
C30 C33 1.42(5) . ?
C29 H29 0.9300 . ?
C29 C28 1.3900 . ?
C28 H28 0.9300 . ?
C33 N4 1.15(5) . ?
C34 H34 0.9800 . ?
C34 C35 1.49(8) . ?
C34 C39 1.44(8) . ?
C34 Cl1 1.71(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.48(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.38(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.50(8) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.41(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?

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
N1 C1 C7 175(4) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C4 C8 120.6(13) . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C8 119.3(13) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C7 120.0 . . ?
C7 C2 H2 120.0 . . ?
C2 C7 C1 119.2(19) . . ?
C6 C7 C1 120.7(19) . . ?
C6 C7 C2 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 N3 118.4(13) . . ?
C12 C11 N3 121.4(13) . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 C4 119.6(12) . . ?
C9 C8 C13 120.0 . . ?
C13 C8 C4 120.1(12) . . ?
C8 C13 H13 120.0 . . ?
C8 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C11 C12 S1 121.5(10) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 S1 118.2(10) . . ?
C19 C14 C15 120.0 . . ?
C19 C14 N3 122.0(13) . . ?
C15 C14 N3 118.0(13) . . ?
C14 C19 H19 120.0 . . ?
C14 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C20 121.9(16) . . ?
C16 C17 C20 118.1(16) . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
N2 C20 C17 179(4) . . ?
C25 C26 C21 120.0 . . ?
C25 C26 S1 117.1(11) . . ?
C21 C26 S1 122.4(11) . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 C27 119.8(13) . . ?
C23 C24 C25 120.0 . . ?
C23 C24 C27 120.2(13) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C26 C21 N3 120.0(14) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 N3 120.0(14) . . ?
C32 C27 C24 121.2(12) . . ?
C32 C27 C28 120.0 . . ?
C28 C27 C24 118.8(12) . . ?
C27 C32 H32 120.0 . . ?
C27 C32 C31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 C33 119(2) . . ?
C29 C30 C33 120(2) . . ?
C30 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28 120.0 . . ?
N4 C33 C30 177(4) . . ?
C35 C34 H34 104.7 . . ?
C35 C34 Cl1 111(5) . . ?
C39 C34 H34 104.7 . . ?
C39 C34 C35 113(6) . . ?
C39 C34 Cl1 117(5) . . ?
Cl1 C34 H34 104.7 . . ?
C34 C35 H35A 108.5 . . ?
C34 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 C34 115(6) . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C35 C36 H36A 107.9 . . ?
C35 C36 H36B 107.9 . . ?
H36A C36 H36B 107.2 . . ?
C37 C36 C35 118(6) . . ?
C37 C36 H36A 107.9 . . ?
C37 C36 H36B 107.9 . . ?
C36 C37 H37A 108.9 . . ?
C36 C37 H37B 108.9 . . ?
C36 C37 C38 113(6) . . ?
H37A C37 H37B 107.8 . . ?
C38 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C37 C38 H38A 107.7 . . ?
C37 C38 H38B 107.7 . . ?
H38A C38 H38B 107.1 . . ?
C39 C38 C37 118(7) . . ?
C39 C38 H38A 107.7 . . ?
C39 C38 H38B 107.7 . . ?
C34 C39 H39A 108.4 . . ?
C34 C39 H39B 108.4 . . ?
C38 C39 C34 116(6) . . ?
C38 C39 H39A 108.4 . . ?
C38 C39 H39B 108.4 . . ?
H39A C39 H39B 107.5 . . ?
C14 N3 C11 118.4(19) . . ?
C14 N3 C21 119.1(19) . . ?
C21 N3 C11 122.2(18) . . ?
C12 S1 C26 101.0(9) . . ?

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
C1 C7 C6 C5 -177(2) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C4 C8 C9 -177.7(11) . . . . ?
C5 C4 C8 C13 -4(2) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C3 C2 C7 0.0 . . . . ?
C4 C8 C13 C12 -173.7(17) . . . . ?
C3 C4 C8 C9 -1.8(19) . . . . ?
C3 C4 C8 C13 172.0(11) . . . . ?
C3 C2 C7 C1 177(2) . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C2 C7 C6 C5 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C6 C5 C4 C8 175.9(18) . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C11 C12 S1 C26 -25.6(14) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C11 C12 S1 -173.4(15) . . . . ?
C10 C11 N3 C14 15(3) . . . . ?
C10 C11 N3 C21 -158.6(17) . . . . ?
C10 C9 C8 C4 173.7(17) . . . . ?
C10 C9 C8 C13 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C8 C4 C3 C2 -175.9(18) . . . . ?
C8 C13 C12 C11 0.0 . . . . ?
C8 C13 C12 S1 173.6(14) . . . . ?
C13 C12 S1 C26 160.9(11) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C12 C11 N3 C14 -160.0(15) . . . . ?
C12 C11 N3 C21 26(3) . . . . ?
C14 C19 C18 C17 0.0 . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C19 C14 N3 C11 -91(2) . . . . ?
C19 C14 N3 C21 83(2) . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C19 C18 C17 C20 180(2) . . . . ?
C18 C17 C16 C15 0.0 . . . . ?
C17 C16 C15 C14 0.0 . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C15 C14 N3 C11 88(2) . . . . ?
C15 C14 N3 C21 -98(2) . . . . ?
C20 C17 C16 C15 -180(2) . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C26 C25 C24 C27 -178.4(17) . . . . ?
C26 C21 N3 C11 -21(3) . . . . ?
C26 C21 N3 C14 164.8(15) . . . . ?
C25 C26 C21 C22 0.0 . . . . ?
C25 C26 C21 N3 177.7(19) . . . . ?
C25 C26 S1 C12 -157.7(11) . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C25 C24 C27 C32 -23.7(18) . . . . ?
C25 C24 C27 C28 157.9(11) . . . . ?
C24 C23 C22 C21 0.0 . . . . ?
C24 C27 C32 C31 -178.4(17) . . . . ?
C24 C27 C28 C29 178.5(16) . . . . ?
C23 C24 C27 C32 157.9(11) . . . . ?
C23 C24 C27 C28 -20.5(18) . . . . ?
C23 C22 C21 C26 0.0 . . . . ?
C23 C22 C21 N3 -177.7(19) . . . . ?
C22 C21 N3 C11 156.4(16) . . . . ?
C22 C21 N3 C14 -17(3) . . . . ?
C21 C26 C25 C24 0.0 . . . . ?
C21 C26 S1 C12 30.3(14) . . . . ?
C27 C24 C23 C22 178.4(17) . . . . ?
C27 C32 C31 C30 0.0 . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C32 C31 C30 C33 -178(3) . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C30 C29 C28 C27 0.0 . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
C33 C30 C29 C28 178(3) . . . . ?
C34 C35 C36 C37 41(10) . . . . ?
C35 C34 C39 C38 43(9) . . . . ?
C35 C36 C37 C38 -38(10) . . . . ?
C36 C37 C38 C39 39(10) . . . . ?
C37 C38 C39 C34 -43(10) . . . . ?
C39 C34 C35 C36 -42(9) . . . . ?
Cl1 C34 C35 C36 -176(5) . . . . ?
Cl1 C34 C39 C38 175(5) . . . . ?
N3 C11 C10 C9 -175.4(18) . . . . ?
N3 C11 C12 C13 175.2(19) . . . . ?
N3 C11 C12 S1 1.9(19) . . . . ?
N3 C14 C19 C18 179.0(18) . . . . ?
N3 C14 C15 C16 -179.1(17) . . . . ?
S1 C26 C25 C24 -172.2(14) . . . . ?
S1 C26 C21 C22 171.8(15) . . . . ?
S1 C26 C21 N3 -10.5(18) . . . . ?


_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_a230522c
_database_code_depnum_ccdc_archive 'CCDC 2323075'
loop_
_audit_author_name
_audit_author_address
'Pengchong Xue'
;Tianjin Normal University
China
;
_audit_update_record             
;
2024-01-02 deposited with the CCDC.	2024-07-12 downloaded from the CCDC.
;
_audit_creation_date             2023-11-18
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.18 svn.r64d69d6c for OlexSys, GUI svn.r6354)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C33 H18 N4 S), C6 H5 Cl'
_chemical_formula_sum            'C72 H41 Cl N8 S2'
_chemical_formula_weight         1117.70
_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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.6523(3)
_cell_length_b                   12.5805(4)
_cell_length_c                   26.3390(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.197(3)
_cell_angle_gamma                90
_cell_volume                     2855.22(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4847
_cell_measurement_temperature    298
_cell_measurement_theta_max      72.4420
_cell_measurement_theta_min      3.3220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10972
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.087
_diffrn_reflns_theta_min         3.370
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -18.00   1.00    1.32    --  -41.42 -38.00 -90.00   87
  2  ω    -74.00 -39.00   1.00    1.32    --  -41.42  77.00-150.00   35
  3  ω    -35.00  31.00   1.00    1.32    --  -41.42  77.00-150.00   66
  4  ω     49.00  94.00   1.00    1.32    --   41.42-125.00 -30.00   45
  5  ω     80.00 166.00   1.00    5.27    --  105.20  30.00-120.00   86
  6  ω    104.00 176.00   1.00    5.27    --  105.20  77.00 -90.00   72
  7  ω     29.00 124.00   1.00    5.27    --  105.20 -30.00 -60.00   95
  8  ω     70.00  97.00   1.00    5.27    --  105.20 -94.00  30.00   27
  9  ω     77.00 125.00   1.00    5.27    --  105.20  30.00-150.00   48
 10  ω     97.00 173.00   1.00    5.27    --  105.20 125.00  90.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0987362000
_diffrn_orient_matrix_UB_12      -0.0682362000
_diffrn_orient_matrix_UB_13      0.0392364000
_diffrn_orient_matrix_UB_21      -0.1363806000
_diffrn_orient_matrix_UB_22      -0.0045896000
_diffrn_orient_matrix_UB_23      0.0337009000
_diffrn_orient_matrix_UB_31      -0.0601051000
_diffrn_orient_matrix_UB_32      -0.1015303000
_diffrn_orient_matrix_UB_33      -0.0278733000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4472
_reflns_number_total             5541
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5541
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.051
_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)+(0.0838P)²+0.5130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1497
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C2_$1-C3_$1
 1.38 with sigma of 0.01
 C1_$1-C3
 1.38 with sigma of 0.01
 C1_$1-C2_$1
 1.38 with sigma of 0.01
 C2-C3
 1.38 with sigma of 0.01
3. Rigid body (RIGU) restrains
 C1, C2, C3, C1, C2, C3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: Cl1(0.5) H3(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C16(H16), C19(H19),
 C20(H20), C22(H22), C24(H24), C25(H25), C27(H27), C28(H28), C31(H31), C32(H32),
  C34(H34), C35(H35), C1(H1), C2(H2), C3(H3)
;
_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
N1 N 0.5533(3) 1.22429(16) 0.34270(10) 0.0764(6) Uani 1 1 d . . . . .
S1 S 0.09050(7) 0.51588(4) 0.20668(2) 0.05547(17) Uani 1 1 d . . . . .
N2 N -0.0197(4) 0.1363(2) 0.52491(9) 0.0939(8) Uani 1 1 d . . . . .
N3 N 0.3279(6) -0.1180(3) -0.01663(11) 0.1492(17) Uani 1 1 d . . . . .
C4 C 0.5034(3) 1.14079(17) 0.33749(10) 0.0589(5) Uani 1 1 d . . . . .
N4 N 0.10325(19) 0.40032(12) 0.30751(6) 0.0451(4) Uani 1 1 d . . . . .
C5 C 0.4369(2) 1.03598(15) 0.33055(8) 0.0506(5) Uani 1 1 d . . . . .
C6 C 0.3333(3) 0.99921(16) 0.36400(9) 0.0564(5) Uani 1 1 d . . . . .
H6 H 0.304888 1.042599 0.390186 0.068 Uiso 1 1 calc R U . . .
C7 C 0.2732(3) 0.89810(16) 0.35807(8) 0.0530(5) Uani 1 1 d . . . . .
H7 H 0.203720 0.873803 0.380403 0.064 Uiso 1 1 calc R U . . .
C8 C 0.3146(2) 0.83159(14) 0.31924(7) 0.0448(4) Uani 1 1 d . . . . .
C9 C 0.4150(2) 0.87076(16) 0.28518(8) 0.0520(5) Uani 1 1 d . . . . .
H9 H 0.441162 0.828318 0.258350 0.062 Uiso 1 1 calc R U . . .
C10 C 0.4759(3) 0.97195(16) 0.29089(9) 0.0551(5) Uani 1 1 d . . . . .
H10 H 0.543270 0.997138 0.268069 0.066 Uiso 1 1 calc R U . . .
C11 C 0.2570(2) 0.72042(14) 0.31548(7) 0.0442(4) Uani 1 1 d . . . . .
C12 C 0.2418(3) 0.66209(15) 0.35944(8) 0.0507(5) Uani 1 1 d . . . . .
H12 H 0.264573 0.694137 0.391054 0.061 Uiso 1 1 calc R U . . .
C13 C 0.1934(3) 0.55698(15) 0.35725(8) 0.0502(5) Uani 1 1 d . . . . .
H13 H 0.186492 0.519325 0.387343 0.060 Uiso 1 1 calc R U . . .
C14 C 0.1549(2) 0.50712(14) 0.31079(7) 0.0415(4) Uani 1 1 d . . . . .
C15 C 0.1651(2) 0.56674(14) 0.26630(7) 0.0432(4) Uani 1 1 d . . . . .
C16 C 0.2195(2) 0.67066(14) 0.26895(7) 0.0441(4) Uani 1 1 d . . . . .
H16 H 0.231054 0.707637 0.238953 0.053 Uiso 1 1 calc R U . . .
C17 C 0.1364(2) 0.38048(14) 0.21684(7) 0.0439(4) Uani 1 1 d . . . . .
C18 C 0.1360(2) 0.33620(14) 0.26531(7) 0.0412(4) Uani 1 1 d . . . . .
C19 C 0.1666(2) 0.22819(15) 0.27094(7) 0.0465(4) Uani 1 1 d . . . . .
H19 H 0.167139 0.197039 0.302973 0.056 Uiso 1 1 calc R U . . .
C20 C 0.1961(2) 0.16653(14) 0.22949(7) 0.0465(4) Uani 1 1 d . . . . .
H20 H 0.215201 0.094264 0.234109 0.056 Uiso 1 1 calc R U . . .
C21 C 0.1980(2) 0.20981(15) 0.18138(7) 0.0452(4) Uani 1 1 d . . . . .
C22 C 0.1675(2) 0.31834(15) 0.17541(7) 0.0480(4) Uani 1 1 d . . . . .
H22 H 0.168003 0.349287 0.143360 0.058 Uiso 1 1 calc R U . . .
C23 C 0.0797(2) 0.34500(14) 0.35413(7) 0.0440(4) Uani 1 1 d . . . . .
C24 C 0.2043(2) 0.31335(16) 0.38745(8) 0.0513(5) Uani 1 1 d . . . . .
H24 H 0.304983 0.329252 0.380244 0.062 Uiso 1 1 calc R U . . .
C25 C 0.1795(3) 0.25817(17) 0.43144(9) 0.0567(5) Uani 1 1 d . . . . .
H25 H 0.262918 0.237467 0.454007 0.068 Uiso 1 1 calc R U . . .
C26 C 0.0286(3) 0.23404(17) 0.44152(8) 0.0554(5) Uani 1 1 d . . . . .
C27 C -0.0957(3) 0.2648(2) 0.40786(9) 0.0619(6) Uani 1 1 d . . . . .
H27 H -0.196393 0.248006 0.414685 0.074 Uiso 1 1 calc R U . . .
C28 C -0.0701(2) 0.32066(18) 0.36408(8) 0.0534(5) Uani 1 1 d . . . . .
H28 H -0.153473 0.341623 0.341513 0.064 Uiso 1 1 calc R U . . .
C29 C 0.0015(3) 0.1777(2) 0.48784(9) 0.0694(7) Uani 1 1 d . . . . .
C30 C 0.2300(2) 0.14195(15) 0.13750(7) 0.0466(4) Uani 1 1 d . . . . .
C31 C 0.3481(3) 0.0674(2) 0.14231(10) 0.0669(6) Uani 1 1 d . . . . .
H31 H 0.410458 0.062137 0.172880 0.080 Uiso 1 1 calc R U . . .
C32 C 0.3746(4) 0.0008(2) 0.10230(11) 0.0777(8) Uani 1 1 d . . . . .
H32 H 0.453249 -0.049678 0.106151 0.093 Uiso 1 1 calc R U . . .
C33 C 0.2840(3) 0.00949(18) 0.05664(9) 0.0643(6) Uani 1 1 d . . . . .
C34 C 0.1657(3) 0.08323(19) 0.05117(9) 0.0654(6) Uani 1 1 d . . . . .
H34 H 0.103487 0.088367 0.020564 0.078 Uiso 1 1 calc R U . . .
C35 C 0.1401(3) 0.14914(18) 0.09127(8) 0.0588(5) Uani 1 1 d . . . . .
H35 H 0.061106 0.199412 0.087293 0.071 Uiso 1 1 calc R U . . .
C36 C 0.3093(5) -0.0607(2) 0.01536(11) 0.0949(10) Uani 1 1 d . . . . .
C1 C 0.6300(6) 0.4904(4) -0.0254(2) 0.1389(16) Uani 1 1 d . . . . .
H1 H 0.718376 0.486308 -0.042970 0.167 Uiso 1 1 calc R U . . .
Cl1 Cl 0.4051(2) 0.32490(18) 0.05650(8) 0.1109(6) Uani 0.5 1 d . . P A 1
C2 C 0.5820(6) 0.4045(4) 0.00066(19) 0.1381(15) Uani 1 1 d D . . . .
H2 H 0.635198 0.340210 0.001402 0.166 Uiso 1 1 calc R U . . .
C3 C 0.4531(5) 0.4179(4) 0.02532(16) 0.1298(15) Uani 1 1 d D . . . .
H3 H 0.418959 0.360434 0.043490 0.156 Uiso 0.5 1 calc R U P A 2


_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
N1 C4 1.139(3) . ?
S1 C15 1.7630(19) . ?
S1 C17 1.7640(19) . ?
N2 C29 1.136(3) . ?
N3 C36 1.132(4) . ?
C4 C5 1.444(3) . ?
N4 C14 1.416(2) . ?
N4 C18 1.422(2) . ?
N4 C23 1.442(2) . ?
C5 C6 1.392(3) . ?
C5 C10 1.385(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.378(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.393(3) . ?
C8 C9 1.394(3) . ?
C8 C11 1.485(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(3) . ?
C11 C16 1.388(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.387(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.388(3) . ?
C14 C15 1.401(3) . ?
C15 C16 1.389(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(3) . ?
C17 C22 1.388(3) . ?
C18 C19 1.390(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(3) . ?
C21 C22 1.397(3) . ?
C21 C30 1.483(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(3) . ?
C23 C28 1.380(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(3) . ?
C26 C27 1.386(3) . ?
C26 C29 1.448(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(3) . ?
C28 H28 0.9300 . ?
C30 C31 1.384(3) . ?
C30 C35 1.387(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.379(4) . ?
C33 C34 1.380(4) . ?
C33 C36 1.433(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.376(3) . ?
C35 H35 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.365(6) . ?
C1 C3 1.360(5) 3_665 ?
Cl1 C3 1.509(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.351(5) . ?
C3 H3 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
C15 S1 C17 98.98(9) . . ?
N1 C4 C5 178.7(3) . . ?
C14 N4 C18 120.11(15) . . ?
C14 N4 C23 118.30(15) . . ?
C18 N4 C23 116.44(14) . . ?
C6 C5 C4 119.7(2) . . ?
C10 C5 C4 120.3(2) . . ?
C10 C5 C6 119.94(18) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(2) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.2(2) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 118.46(18) . . ?
C7 C8 C11 120.52(18) . . ?
C9 C8 C11 120.98(17) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.65(19) . . ?
C10 C9 H9 119.7 . . ?
C5 C10 H10 119.9 . . ?
C9 C10 C5 120.1(2) . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C8 119.94(17) . . ?
C12 C11 C16 117.78(17) . . ?
C16 C11 C8 122.26(17) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.38(18) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 120.99(18) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 N4 122.11(17) . . ?
C13 C14 C15 117.85(16) . . ?
C15 C14 N4 120.02(16) . . ?
C14 C15 S1 120.33(14) . . ?
C16 C15 S1 118.78(14) . . ?
C16 C15 C14 120.57(17) . . ?
C11 C16 C15 121.32(17) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 S1 120.39(14) . . ?
C22 C17 S1 118.79(15) . . ?
C22 C17 C18 120.78(17) . . ?
C17 C18 N4 120.43(16) . . ?
C19 C18 N4 121.37(17) . . ?
C19 C18 C17 118.20(16) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.78(18) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.47(17) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C22 118.10(17) . . ?
C20 C21 C30 120.46(17) . . ?
C22 C21 C30 121.44(17) . . ?
C17 C22 C21 120.67(18) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 N4 121.11(17) . . ?
C28 C23 N4 118.43(18) . . ?
C28 C23 C24 120.42(19) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.24(19) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.3(2) . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C29 119.7(2) . . ?
C27 C26 C25 120.3(2) . . ?
C27 C26 C29 120.0(2) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(2) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 119.6(2) . . ?
C23 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
N2 C29 C26 178.0(3) . . ?
C31 C30 C21 120.43(19) . . ?
C31 C30 C35 118.38(19) . . ?
C35 C30 C21 121.16(18) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.9(2) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(2) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C34 120.1(2) . . ?
C32 C33 C36 120.0(3) . . ?
C34 C33 C36 119.9(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.6(2) . . ?
C35 C34 H34 120.2 . . ?
C30 C35 H35 119.4 . . ?
C34 C35 C30 121.2(2) . . ?
C34 C35 H35 119.4 . . ?
N3 C36 C33 178.4(4) . . ?
C2 C1 H1 120.5 . . ?
C3 C1 H1 120.5 3_665 . ?
C3 C1 C2 119.0(5) 3_665 . ?
C1 C2 H2 121.8 . . ?
C3 C2 C1 116.4(5) . . ?
C3 C2 H2 121.8 . . ?
C1 C3 Cl1 119.0(5) 3_665 . ?
C1 C3 H3 117.7 3_665 . ?
C2 C3 C1 124.5(5) . 3_665 ?
C2 C3 Cl1 116.4(5) . . ?
C2 C3 H3 117.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C15 C16 C11 169.88(15) . . . . ?
S1 C17 C18 N4 -2.0(2) . . . . ?
S1 C17 C18 C19 177.35(15) . . . . ?
S1 C17 C22 C21 -177.34(15) . . . . ?
C4 C5 C6 C7 -178.3(2) . . . . ?
C4 C5 C10 C9 178.4(2) . . . . ?
N4 C14 C15 S1 8.3(2) . . . . ?
N4 C14 C15 C16 -178.31(17) . . . . ?
N4 C18 C19 C20 179.13(18) . . . . ?
N4 C23 C24 C25 -178.50(17) . . . . ?
N4 C23 C28 C27 178.13(18) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C6 C5 C10 C9 -1.5(3) . . . . ?
C6 C7 C8 C9 -2.0(3) . . . . ?
C6 C7 C8 C11 175.9(2) . . . . ?
C7 C8 C9 C10 2.1(3) . . . . ?
C7 C8 C11 C12 -36.7(3) . . . . ?
C7 C8 C11 C16 144.5(2) . . . . ?
C8 C9 C10 C5 -0.4(3) . . . . ?
C8 C11 C12 C13 -177.81(19) . . . . ?
C8 C11 C16 C15 -179.69(17) . . . . ?
C9 C8 C11 C12 141.2(2) . . . . ?
C9 C8 C11 C16 -37.6(3) . . . . ?
C10 C5 C6 C7 1.6(3) . . . . ?
C11 C8 C9 C10 -175.81(19) . . . . ?
C11 C12 C13 C14 -1.5(3) . . . . ?
C12 C11 C16 C15 1.5(3) . . . . ?
C12 C13 C14 N4 -179.17(19) . . . . ?
C12 C13 C14 C15 -0.7(3) . . . . ?
C13 C14 C15 S1 -170.25(15) . . . . ?
C13 C14 C15 C16 3.2(3) . . . . ?
C14 N4 C18 C17 -35.9(3) . . . . ?
C14 N4 C18 C19 144.85(19) . . . . ?
C14 N4 C23 C24 -71.9(2) . . . . ?
C14 N4 C23 C28 110.4(2) . . . . ?
C14 C15 C16 C11 -3.6(3) . . . . ?
C15 S1 C17 C18 32.47(17) . . . . ?
C15 S1 C17 C22 -149.74(16) . . . . ?
C16 C11 C12 C13 1.1(3) . . . . ?
C17 S1 C15 C14 -35.70(17) . . . . ?
C17 S1 C15 C16 150.77(16) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C18 N4 C14 C13 -149.22(19) . . . . ?
C18 N4 C14 C15 32.3(3) . . . . ?
C18 N4 C23 C24 82.8(2) . . . . ?
C18 N4 C23 C28 -94.9(2) . . . . ?
C18 C17 C22 C21 0.4(3) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
C19 C20 C21 C22 -0.6(3) . . . . ?
C19 C20 C21 C30 -179.96(19) . . . . ?
C20 C21 C22 C17 0.1(3) . . . . ?
C20 C21 C30 C31 -43.6(3) . . . . ?
C20 C21 C30 C35 134.5(2) . . . . ?
C21 C30 C31 C32 177.3(2) . . . . ?
C21 C30 C35 C34 -177.3(2) . . . . ?
C22 C17 C18 N4 -179.69(18) . . . . ?
C22 C17 C18 C19 -0.4(3) . . . . ?
C22 C21 C30 C31 137.1(2) . . . . ?
C22 C21 C30 C35 -44.8(3) . . . . ?
C23 N4 C14 C13 4.5(3) . . . . ?
C23 N4 C14 C15 -173.98(17) . . . . ?
C23 N4 C18 C17 169.94(17) . . . . ?
C23 N4 C18 C19 -9.3(3) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C24 C23 C28 C27 0.4(3) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C24 C25 C26 C29 -179.1(2) . . . . ?
C25 C26 C27 C28 -0.5(3) . . . . ?
C26 C27 C28 C23 0.2(3) . . . . ?
C28 C23 C24 C25 -0.8(3) . . . . ?
C29 C26 C27 C28 178.6(2) . . . . ?
C30 C21 C22 C17 179.39(18) . . . . ?
C30 C31 C32 C33 1.0(5) . . . . ?
C31 C30 C35 C34 0.8(3) . . . . ?
C31 C32 C33 C34 -1.1(4) . . . . ?
C31 C32 C33 C36 -178.9(3) . . . . ?
C32 C33 C34 C35 1.0(4) . . . . ?
C33 C34 C35 C30 -0.9(4) . . . . ?
C35 C30 C31 C32 -0.9(4) . . . . ?
C36 C33 C34 C35 178.8(3) . . . . ?
C1 C2 C3 C1 0.4(8) . . . 3_665 ?
C1 C2 C3 Cl1 -176.7(4) . . . . ?
C3 C1 C2 C3 -0.4(8) 3_665 . . . ?


_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 0.594
####################################################################### 
# 
# 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_a231019a
_database_code_depnum_ccdc_archive 'CCDC 2341368'
loop_
_audit_author_name
_audit_author_address
'Pengchong Xue'
;Tianjin Normal University
China
;
_audit_update_record             
;
2024-03-19 deposited with the CCDC.	2024-07-12 downloaded from the CCDC.
;
_audit_creation_date             2024-03-04
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.18 svn.r64d69d6c for OlexSys, GUI svn.r6354)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H18 N4 S'
_chemical_formula_sum            'C33 H18 N4 S'
_chemical_formula_weight         502.57
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   11.4551(3)
_cell_length_b                   15.2413(5)
_cell_length_c                   15.3865(6)
_cell_angle_alpha                72.137(3)
_cell_angle_beta                 81.567(2)
_cell_angle_gamma                86.305(2)
_cell_volume                     2528.65(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8086
_cell_measurement_temperature    293
_cell_measurement_theta_max      72.7280
_cell_measurement_theta_min      2.9970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18456
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.977
_diffrn_reflns_theta_min         3.045
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00  -6.00   1.00    1.00    --  -41.61 -19.00 -90.00  109
  2  ω   -116.00 -38.00   1.00    1.00    --  -41.61 -38.00-150.00   78
  3  ω    -55.00 -11.00   1.00    1.00    --  -41.61 125.00   0.00   44
  4  ω     49.00  76.00   1.00    1.00    --   41.61-132.00  18.00   27
  5  ω     14.00  83.00   1.00    1.00    --   41.61 -99.00 150.00   69
  6  ω     98.00 158.00   1.00    5.00    --  105.20  30.00-150.00   60
  7  ω    151.00 177.00   1.00    5.00    --  105.20  77.00-180.00   26
  8  ω     72.00 127.00   1.00    5.00    --  105.20 -45.00 120.00   55
  9  ω     52.00 106.00   1.00    5.00    --  105.20 -94.00-180.00   54
 10  ω     54.00 132.00   1.00    5.00    --  105.20 -30.00-120.00   78
 11  ω     77.00 175.00   1.00    5.00    --  105.20  30.00  90.00   98
 12  ω    115.00 171.00   1.00    5.00    --  105.20  77.00 -60.00   56
 13  ω    107.00 138.00   1.00    5.00    --  105.20 -77.00 -30.00   31
 14  ω     33.00 111.00   1.00    5.00    --  105.20-125.00-180.00   78
 15  ω     48.00  74.00   1.00    5.00    --  105.20 -77.00 -30.00   26
 16  ω    141.00 171.00   1.00    5.00    --  105.20  77.00-120.00   30
 17  ω     28.00 102.00   1.00    5.00    --  105.20 -94.00 -60.00   74
 18  ω     32.00 112.00   1.00    5.00    --  105.20-125.00 -60.00   80
 19  ω     31.00 109.00   1.00    5.00    --  105.20-109.00  62.14   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0187193000
_diffrn_orient_matrix_UB_12      -0.0988076000
_diffrn_orient_matrix_UB_13      0.0627595000
_diffrn_orient_matrix_UB_21      -0.0428045000
_diffrn_orient_matrix_UB_22      0.0316548000
_diffrn_orient_matrix_UB_23      0.0854949000
_diffrn_orient_matrix_UB_31      -0.1277093000
_diffrn_orient_matrix_UB_32      -0.0227547000
_diffrn_orient_matrix_UB_33      -0.0043582000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7896
_reflns_number_total             9823
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         9823
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.029
_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)+(0.0552P)²+0.2635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1188
_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:
 C00B(H00B), C00D(H00D), C00F(H00F), C00I(H00I), C00K(H00K), C00P(H00P),
 C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z), C011(H011), C013(H013),
 C015(H015), C016(H016), C018(H018), C01A(H01A), C01B(H01B), C01C(H01C),
 C01D(H01D), C01E(H01E), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J),
 C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P),
 C01Q(H01Q), C01R(H01R), C01U(H01U), C01V(H01V), C021(H021), C022(H022)
;
_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
S01 S 0.26636(4) 0.74801(4) 0.31276(4) 0.06173(14) Uani 1 1 d . . . . .
S02 S 0.78599(4) 0.70118(3) 0.78278(4) 0.06035(13) Uani 1 1 d . . . . .
N003 N 0.10759(12) 0.60077(10) 0.29457(11) 0.0518(3) Uani 1 1 d . . . . .
N004 N 0.57453(13) 0.82573(12) 0.78699(12) 0.0591(4) Uani 1 1 d . . . . .
C005 C 0.04016(13) 0.52056(11) 0.30664(12) 0.0467(3) Uani 1 1 d . . . . .
C006 C 0.21991(14) 0.60843(11) 0.24218(12) 0.0460(3) Uani 1 1 d . . . . .
C007 C 0.57403(14) 0.62205(12) 0.09610(12) 0.0486(4) Uani 1 1 d . . . . .
C008 C 0.45069(14) 0.61996(12) 0.14241(12) 0.0480(4) Uani 1 1 d . . . . .
C009 C 0.11122(14) 0.74418(12) 0.33564(12) 0.0480(4) Uani 1 1 d . . . . .
C00A C 0.29782(13) 0.67622(11) 0.24111(11) 0.0455(3) Uani 1 1 d . . . . .
C00B C 0.40862(13) 0.68285(12) 0.18970(11) 0.0466(3) Uani 1 1 d . . . . .
H00B H 0.456640 0.730933 0.186619 0.056 Uiso 1 1 calc R U . . .
C00C C 0.04979(14) 0.67243(12) 0.32421(12) 0.0488(4) Uani 1 1 d . . . . .
C00D C 0.05189(15) 0.81028(12) 0.37133(12) 0.0507(4) Uani 1 1 d . . . . .
H00D H 0.094520 0.857080 0.378221 0.061 Uiso 1 1 calc R U . . .
C00E C 0.60202(14) 0.69019(13) 0.58219(13) 0.0532(4) Uani 1 1 d . . . . .
C00F C 0.03191(15) 0.45310(13) 0.39053(12) 0.0516(4) Uani 1 1 d . . . . .
H00F H 0.068420 0.460532 0.437892 0.062 Uiso 1 1 calc R U . . .
C00G C -0.06985(16) 0.80851(13) 0.39715(12) 0.0537(4) Uani 1 1 d . . . . .
C00H C 0.67910(15) 0.72268(13) 0.70664(13) 0.0519(4) Uani 1 1 d . . . . .
C00I C 0.25977(15) 0.54814(13) 0.19209(14) 0.0552(4) Uani 1 1 d . . . . .
H00I H 0.209267 0.503474 0.190394 0.066 Uiso 1 1 calc R U . . .
C00J C 0.81097(15) 0.62162(14) 0.01921(12) 0.0537(4) Uani 1 1 d . . . . .
C00K C 0.68792(14) 0.67765(13) 0.64070(13) 0.0527(4) Uani 1 1 d . . . . .
H00K H 0.752152 0.638286 0.635127 0.063 Uiso 1 1 calc R U . . .
C00L C 0.58562(15) 0.78389(13) 0.71472(13) 0.0542(4) Uani 1 1 d . . . . .
C00M C 0.89436(16) 0.93404(12) 0.81601(13) 0.0537(4) Uani 1 1 d . . . . .
C00N C 1.00773(16) 0.97086(13) 0.82528(13) 0.0554(4) Uani 1 1 d . . . . .
C00O C 0.60888(14) 0.63586(14) 0.51720(12) 0.0536(4) Uani 1 1 d . . . . .
C00P C 0.89069(16) 0.84629(13) 0.80614(13) 0.0538(4) Uani 1 1 d . . . . .
H00P H 0.959585 0.810556 0.805653 0.065 Uiso 1 1 calc R U . . .
C00Q C 0.68086(15) 0.86373(13) 0.79793(13) 0.0551(4) Uani 1 1 d . . . . .
C00R C 0.78570(16) 0.81175(12) 0.79706(13) 0.0526(4) Uani 1 1 d . . . . .
C00S C -0.08453(15) 0.36403(13) 0.33315(15) 0.0577(4) Uani 1 1 d . . . . .
C00T C 0.47600(15) 0.80750(13) 0.85531(14) 0.0549(4) Uani 1 1 d . . . . .
N00U N 1.02857(16) 0.62132(16) -0.05266(16) 0.0822(6) Uani 1 1 d . . . . .
C00V C 0.37276(15) 0.55268(13) 0.14453(14) 0.0561(4) Uani 1 1 d . . . . .
H00V H 0.397119 0.509820 0.113308 0.067 Uiso 1 1 calc R U . . .
C00W C 0.65490(15) 0.54578(14) 0.54001(13) 0.0575(4) Uani 1 1 d . . . . .
H00W H 0.680040 0.520040 0.597433 0.069 Uiso 1 1 calc R U . . .
C00X C -0.13645(16) 0.87265(13) 0.44194(13) 0.0549(4) Uani 1 1 d . . . . .
C00Y C 0.51109(15) 0.75482(14) 0.58862(14) 0.0601(5) Uani 1 1 d . . . . .
H00Y H 0.454361 0.766227 0.548795 0.072 Uiso 1 1 calc R U . . .
C00Z C -0.01645(16) 0.51134(14) 0.23646(13) 0.0566(4) Uani 1 1 d . . . . .
H00Z H -0.012614 0.558007 0.180586 0.068 Uiso 1 1 calc R U . . .
C010 C 0.26947(16) 0.77831(14) 0.98200(14) 0.0605(4) Uani 1 1 d . . . . .
C011 C -0.07261(16) 0.67353(14) 0.34622(15) 0.0612(5) Uani 1 1 d . . . . .
H011 H -0.116286 0.628827 0.336531 0.073 Uiso 1 1 calc R U . . .
C012 C -0.27154(18) 0.98743(14) 0.53081(14) 0.0608(4) Uani 1 1 d . . . . .
C013 C 0.62526(16) 0.54679(14) 0.07068(14) 0.0594(4) Uani 1 1 d . . . . .
H013 H 0.579645 0.495613 0.079831 0.071 Uiso 1 1 calc R U . . .
C014 C 0.62724(15) 0.53206(16) 0.39396(14) 0.0617(5) Uani 1 1 d . . . . .
C015 C 0.50413(15) 0.80146(14) 0.65236(15) 0.0599(5) Uani 1 1 d . . . . .
H015 H 0.444302 0.845390 0.654037 0.072 Uiso 1 1 calc R U . . .
C016 C -0.03068(16) 0.37426(13) 0.40436(14) 0.0596(4) Uani 1 1 d . . . . .
H016 H -0.036578 0.328523 0.460937 0.072 Uiso 1 1 calc R U . . .
N017 N 0.06988(19) 0.75852(17) 1.08806(16) 0.0873(6) Uani 1 1 d . . . . .
C018 C 0.66416(16) 0.49384(16) 0.47978(14) 0.0611(5) Uani 1 1 d . . . . .
H018 H 0.694822 0.433914 0.496605 0.073 Uiso 1 1 calc R U . . .
C019 C 0.93264(17) 0.62100(16) -0.02053(14) 0.0618(5) Uani 1 1 d . . . . .
C01A C -0.09282(17) 0.90125(14) 0.50856(15) 0.0611(4) Uani 1 1 d . . . . .
H01A H -0.017510 0.882090 0.523256 0.073 Uiso 1 1 calc R U . . .
C01B C 0.57114(17) 0.67254(16) 0.43070(15) 0.0647(5) Uani 1 1 d . . . . .
H01B H 0.538699 0.731911 0.414019 0.078 Uiso 1 1 calc R U . . .
C01C C 0.68477(17) 0.95250(14) 0.80387(15) 0.0607(4) Uani 1 1 d . . . . .
H01C H 0.616669 0.989381 0.800993 0.073 Uiso 1 1 calc R U . . .
C01D C 1.11537(17) 0.93877(14) 0.79114(15) 0.0616(5) Uani 1 1 d . . . . .
H01D H 1.116588 0.893558 0.761887 0.074 Uiso 1 1 calc R U . . .
C01E C 0.45865(17) 0.84896(15) 0.92555(15) 0.0615(4) Uani 1 1 d . . . . .
H01E H 0.516426 0.886715 0.930421 0.074 Uiso 1 1 calc R U . . .
N01F N 0.63284(19) 0.43329(17) 0.28364(15) 0.0841(6) Uani 1 1 d . . . . .
C01G C 0.35684(18) 0.83463(15) 0.98790(15) 0.0639(5) Uani 1 1 d . . . . .
H01G H 0.346598 0.862896 1.034234 0.077 Uiso 1 1 calc R U . . .
C01H C -0.25020(18) 0.90232(15) 0.42222(14) 0.0629(5) Uani 1 1 d . . . . .
H01H H -0.281864 0.883174 0.378900 0.075 Uiso 1 1 calc R U . . .
C01I C 0.28833(17) 0.73317(15) 0.91574(15) 0.0650(5) Uani 1 1 d . . . . .
H01I H 0.231779 0.693338 0.912956 0.078 Uiso 1 1 calc R U . . .
C01J C -0.07866(16) 0.43256(15) 0.24974(14) 0.0613(5) Uani 1 1 d . . . . .
H01J H -0.116388 0.425754 0.202702 0.074 Uiso 1 1 calc R U . . .
C01K C 0.74179(17) 0.54591(15) 0.03228(15) 0.0614(5) Uani 1 1 d . . . . .
H01K H 0.773797 0.495003 0.015259 0.074 Uiso 1 1 calc R U . . .
C01L C 0.78972(17) 0.98652(13) 0.81406(15) 0.0597(4) Uani 1 1 d . . . . .
H01L H 0.790397 1.045506 0.819710 0.072 Uiso 1 1 calc R U . . .
C01M C -0.13008(16) 0.73933(14) 0.38194(15) 0.0632(5) Uani 1 1 d . . . . .
H01M H -0.211799 0.737558 0.396402 0.076 Uiso 1 1 calc R U . . .
C01N C -0.15933(18) 0.95757(15) 0.55326(15) 0.0634(5) Uani 1 1 d . . . . .
H01N H -0.129204 0.975385 0.598069 0.076 Uiso 1 1 calc R U . . .
C01O C -0.31636(19) 0.95916(16) 0.46539(15) 0.0668(5) Uani 1 1 d . . . . .
H01O H -0.391518 0.978665 0.450547 0.080 Uiso 1 1 calc R U . . .
C01P C 0.64420(17) 0.69800(15) 0.07926(16) 0.0665(5) Uani 1 1 d . . . . .
H01P H 0.611378 0.750449 0.092853 0.080 Uiso 1 1 calc R U . . .
C01Q C 1.22068(18) 0.97254(15) 0.79966(17) 0.0667(5) Uani 1 1 d . . . . .
H01Q H 1.291860 0.949358 0.777132 0.080 Uiso 1 1 calc R U . . .
C01R C 0.39035(17) 0.74662(15) 0.85360(16) 0.0643(5) Uani 1 1 d . . . . .
H01R H 0.402407 0.714893 0.810057 0.077 Uiso 1 1 calc R U . . .
C01S C 0.15923(19) 0.76764(16) 1.04250(15) 0.0673(5) Uani 1 1 d . . . . .
C01T C 0.63135(18) 0.47699(18) 0.33184(15) 0.0689(5) Uani 1 1 d . . . . .
C01U C 0.76186(18) 0.69731(16) 0.04270(17) 0.0699(6) Uani 1 1 d . . . . .
H01U H 0.807882 0.748169 0.033971 0.084 Uiso 1 1 calc R U . . .
C01V C 0.58168(19) 0.62126(17) 0.36976(15) 0.0695(5) Uani 1 1 d . . . . .
H01V H 0.557903 0.646973 0.311848 0.083 Uiso 1 1 calc R U . . .
N01W N -0.4052(2) 1.0923(2) 0.60850(18) 0.1054(8) Uani 1 1 d . . . . .
C01X C 1.22045(19) 1.04018(16) 0.84130(19) 0.0734(6) Uani 1 1 d . . . . .
C01Y C -0.3442(2) 1.04630(17) 0.57527(17) 0.0744(6) Uani 1 1 d . . . . .
C01Z C -0.1451(2) 0.27960(16) 0.3461(2) 0.0799(7) Uani 1 1 d . . . . .
N020 N -0.1899(2) 0.21197(17) 0.3570(3) 0.1185(10) Uani 1 1 d . . . . .
C021 C 1.0095(2) 1.03885(19) 0.8668(2) 0.0856(8) Uani 1 1 d . . . . .
H021 H 0.938635 1.061185 0.890808 0.103 Uiso 1 1 calc R U . . .
C022 C 1.1142(2) 1.0745(2) 0.8736(3) 0.0981(9) Uani 1 1 d . . . . .
H022 H 1.113167 1.121822 0.900032 0.118 Uiso 1 1 calc R U . . .
N023 N 1.4182(2) 1.1048(2) 0.8544(3) 0.1502(16) Uani 1 1 d . . . . .
C024 C 1.3305(2) 1.0762(2) 0.8490(3) 0.1004(10) Uani 1 1 d . . . . .


_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
S01 C009 1.7615(16) . ?
S01 C00A 1.7650(17) . ?
S02 C00H 1.7642(17) . ?
S02 C00R 1.7647(18) . ?
N003 C005 1.437(2) . ?
N003 C006 1.406(2) . ?
N003 C00C 1.401(2) . ?
N004 C00L 1.429(3) . ?
N004 C00Q 1.435(2) . ?
N004 C00T 1.403(2) . ?
C005 C00F 1.377(3) . ?
C005 C00Z 1.384(3) . ?
C006 C00A 1.403(2) . ?
C006 C00I 1.387(3) . ?
C007 C008 1.484(2) . ?
C007 C013 1.391(3) . ?
C007 C01P 1.389(3) . ?
C008 C00B 1.395(2) . ?
C008 C00V 1.392(2) . ?
C009 C00C 1.405(2) . ?
C009 C00D 1.386(2) . ?
C00A C00B 1.386(2) . ?
C00B H00B 0.9300 . ?
C00C C011 1.394(2) . ?
C00D H00D 0.9300 . ?
C00D C00G 1.393(3) . ?
C00E C00K 1.395(2) . ?
C00E C00O 1.472(3) . ?
C00E C00Y 1.401(3) . ?
C00F H00F 0.9300 . ?
C00F C016 1.383(3) . ?
C00G C00X 1.475(3) . ?
C00G C01M 1.391(3) . ?
C00H C00K 1.378(3) . ?
C00H C00L 1.391(3) . ?
C00I H00I 0.9300 . ?
C00I C00V 1.385(3) . ?
C00J C019 1.438(3) . ?
C00J C01K 1.389(3) . ?
C00J C01U 1.375(3) . ?
C00K H00K 0.9300 . ?
C00L C015 1.392(3) . ?
C00M C00N 1.490(3) . ?
C00M C00P 1.395(3) . ?
C00M C01L 1.396(3) . ?
C00N C01D 1.388(3) . ?
C00N C021 1.377(3) . ?
C00O C00W 1.397(3) . ?
C00O C01B 1.397(3) . ?
C00P H00P 0.9300 . ?
C00P C00R 1.385(3) . ?
C00Q C00R 1.396(3) . ?
C00Q C01C 1.388(3) . ?
C00S C016 1.386(3) . ?
C00S C01J 1.380(3) . ?
C00S C01Z 1.447(3) . ?
C00T C01E 1.395(3) . ?
C00T C01R 1.402(3) . ?
N00U C019 1.137(3) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C018 1.381(3) . ?
C00X C01A 1.394(3) . ?
C00X C01H 1.396(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C015 1.368(3) . ?
C00Z H00Z 0.9300 . ?
C00Z C01J 1.381(3) . ?
C010 C01G 1.390(3) . ?
C010 C01I 1.381(3) . ?
C010 C01S 1.441(3) . ?
C011 H011 0.9300 . ?
C011 C01M 1.374(3) . ?
C012 C01N 1.392(3) . ?
C012 C01O 1.381(3) . ?
C012 C01Y 1.442(3) . ?
C013 H013 0.9300 . ?
C013 C01K 1.379(3) . ?
C014 C018 1.386(3) . ?
C014 C01T 1.447(3) . ?
C014 C01V 1.384(3) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
N017 C01S 1.143(3) . ?
C018 H018 0.9300 . ?
C01A H01A 0.9300 . ?
C01A C01N 1.384(3) . ?
C01B H01B 0.9300 . ?
C01B C01V 1.382(3) . ?
C01C H01C 0.9300 . ?
C01C C01L 1.387(3) . ?
C01D H01D 0.9300 . ?
C01D C01Q 1.380(3) . ?
C01E H01E 0.9300 . ?
C01E C01G 1.380(3) . ?
N01F C01T 1.137(3) . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01H C01O 1.374(3) . ?
C01I H01I 0.9300 . ?
C01I C01R 1.380(3) . ?
C01J H01J 0.9300 . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01N H01N 0.9300 . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01P C01U 1.383(3) . ?
C01Q H01Q 0.9300 . ?
C01Q C01X 1.370(3) . ?
C01R H01R 0.9300 . ?
C01U H01U 0.9300 . ?
C01V H01V 0.9300 . ?
N01W C01Y 1.138(3) . ?
C01X C022 1.379(3) . ?
C01X C024 1.442(3) . ?
C01Z N020 1.136(3) . ?
C021 H021 0.9300 . ?
C021 C022 1.378(3) . ?
C022 H022 0.9300 . ?
N023 C024 1.144(3) . ?

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
C009 S01 C00A 101.75(8) . . ?
C00H S02 C00R 98.43(9) . . ?
C006 N003 C005 118.30(14) . . ?
C00C N003 C005 117.18(13) . . ?
C00C N003 C006 123.80(14) . . ?
C00L N004 C00Q 115.21(14) . . ?
C00T N004 C00L 119.85(15) . . ?
C00T N004 C00Q 122.78(16) . . ?
C00F C005 N003 118.26(15) . . ?
C00F C005 C00Z 120.50(16) . . ?
C00Z C005 N003 121.24(16) . . ?
C00A C006 N003 120.79(15) . . ?
C00I C006 N003 121.85(14) . . ?
C00I C006 C00A 117.33(15) . . ?
C013 C007 C008 121.32(16) . . ?
C01P C007 C008 121.32(17) . . ?
C01P C007 C013 117.32(16) . . ?
C00B C008 C007 121.58(15) . . ?
C00V C008 C007 121.77(16) . . ?
C00V C008 C00B 116.58(15) . . ?
C00C C009 S01 121.00(13) . . ?
C00D C009 S01 118.11(13) . . ?
C00D C009 C00C 120.74(15) . . ?
C006 C00A S01 122.18(13) . . ?
C00B C00A S01 117.15(12) . . ?
C00B C00A C006 120.36(16) . . ?
C008 C00B H00B 118.8 . . ?
C00A C00B C008 122.34(15) . . ?
C00A C00B H00B 118.8 . . ?
N003 C00C C009 122.34(15) . . ?
C011 C00C N003 120.49(15) . . ?
C011 C00C C009 117.14(16) . . ?
C009 C00D H00D 119.1 . . ?
C009 C00D C00G 121.76(16) . . ?
C00G C00D H00D 119.1 . . ?
C00K C00E C00O 119.85(17) . . ?
C00K C00E C00Y 117.62(18) . . ?
C00Y C00E C00O 122.53(16) . . ?
C005 C00F H00F 120.0 . . ?
C005 C00F C016 119.98(17) . . ?
C016 C00F H00F 120.0 . . ?
C00D C00G C00X 124.15(17) . . ?
C01M C00G C00D 116.85(17) . . ?
C01M C00G C00X 118.97(16) . . ?
C00K C00H S02 119.74(14) . . ?
C00K C00H C00L 120.62(16) . . ?
C00L C00H S02 119.64(14) . . ?
C006 C00I H00I 119.1 . . ?
C00V C00I C006 121.77(15) . . ?
C00V C00I H00I 119.1 . . ?
C01K C00J C019 119.77(18) . . ?
C01U C00J C019 120.55(18) . . ?
C01U C00J C01K 119.67(16) . . ?
C00E C00K H00K 119.5 . . ?
C00H C00K C00E 121.03(17) . . ?
C00H C00K H00K 119.5 . . ?
C00H C00L N004 119.63(16) . . ?
C00H C00L C015 118.54(18) . . ?
C015 C00L N004 121.83(17) . . ?
C00P C00M C00N 120.49(17) . . ?
C00P C00M C01L 117.90(16) . . ?
C01L C00M C00N 121.58(17) . . ?
C01D C00N C00M 121.16(17) . . ?
C021 C00N C00M 121.26(18) . . ?
C021 C00N C01D 117.58(18) . . ?
C00W C00O C00E 120.73(16) . . ?
C00W C00O C01B 117.79(19) . . ?
C01B C00O C00E 121.49(19) . . ?
C00M C00P H00P 119.6 . . ?
C00R C00P C00M 120.82(17) . . ?
C00R C00P H00P 119.6 . . ?
C00R C00Q N004 118.90(17) . . ?
C01C C00Q N004 122.34(17) . . ?
C01C C00Q C00R 118.64(16) . . ?
C00P C00R S02 119.15(14) . . ?
C00P C00R C00Q 120.81(17) . . ?
C00Q C00R S02 120.03(14) . . ?
C016 C00S C01Z 119.4(2) . . ?
C01J C00S C016 120.66(16) . . ?
C01J C00S C01Z 119.9(2) . . ?
C01E C00T N004 122.25(17) . . ?
C01E C00T C01R 117.91(17) . . ?
C01R C00T N004 119.84(18) . . ?
C008 C00V H00V 119.3 . . ?
C00I C00V C008 121.47(17) . . ?
C00I C00V H00V 119.3 . . ?
C00O C00W H00W 119.0 . . ?
C018 C00W C00O 121.93(18) . . ?
C018 C00W H00W 119.0 . . ?
C01A C00X C00G 122.23(18) . . ?
C01A C00X C01H 117.66(18) . . ?
C01H C00X C00G 120.00(18) . . ?
C00E C00Y H00Y 119.4 . . ?
C015 C00Y C00E 121.27(17) . . ?
C015 C00Y H00Y 119.4 . . ?
C005 C00Z H00Z 120.1 . . ?
C01J C00Z C005 119.76(18) . . ?
C01J C00Z H00Z 120.1 . . ?
C01G C010 C01S 121.2(2) . . ?
C01I C010 C01G 119.12(18) . . ?
C01I C010 C01S 119.63(19) . . ?
C00C C011 H011 119.3 . . ?
C01M C011 C00C 121.34(17) . . ?
C01M C011 H011 119.3 . . ?
C01N C012 C01Y 121.8(2) . . ?
C01O C012 C01N 119.71(19) . . ?
C01O C012 C01Y 118.5(2) . . ?
C007 C013 H013 119.1 . . ?
C01K C013 C007 121.87(18) . . ?
C01K C013 H013 119.1 . . ?
C018 C014 C01T 119.8(2) . . ?
C01V C014 C018 119.8(2) . . ?
C01V C014 C01T 120.28(19) . . ?
C00L C015 H015 119.6 . . ?
C00Y C015 C00L 120.71(18) . . ?
C00Y C015 H015 119.6 . . ?
C00F C016 C00S 119.41(18) . . ?
C00F C016 H016 120.3 . . ?
C00S C016 H016 120.3 . . ?
C00W C018 C014 119.2(2) . . ?
C00W C018 H018 120.4 . . ?
C014 C018 H018 120.4 . . ?
N00U C019 C00J 179.3(3) . . ?
C00X C01A H01A 119.3 . . ?
C01N C01A C00X 121.31(19) . . ?
C01N C01A H01A 119.3 . . ?
C00O C01B H01B 119.8 . . ?
C01V C01B C00O 120.5(2) . . ?
C01V C01B H01B 119.8 . . ?
C00Q C01C H01C 119.8 . . ?
C01L C01C C00Q 120.36(18) . . ?
C01L C01C H01C 119.8 . . ?
C00N C01D H01D 119.3 . . ?
C01Q C01D C00N 121.40(19) . . ?
C01Q C01D H01D 119.3 . . ?
C00T C01E H01E 119.6 . . ?
C01G C01E C00T 120.83(19) . . ?
C01G C01E H01E 119.6 . . ?
C010 C01G H01G 119.7 . . ?
C01E C01G C010 120.5(2) . . ?
C01E C01G H01G 119.7 . . ?
C00X C01H H01H 119.3 . . ?
C01O C01H C00X 121.5(2) . . ?
C01O C01H H01H 119.3 . . ?
C010 C01I H01I 119.7 . . ?
C01R C01I C010 120.60(19) . . ?
C01R C01I H01I 119.7 . . ?
C00S C01J C00Z 119.65(18) . . ?
C00S C01J H01J 120.2 . . ?
C00Z C01J H01J 120.2 . . ?
C00J C01K H01K 120.2 . . ?
C013 C01K C00J 119.50(19) . . ?
C013 C01K H01K 120.2 . . ?
C00M C01L H01L 119.3 . . ?
C01C C01L C00M 121.36(18) . . ?
C01C C01L H01L 119.3 . . ?
C00G C01M H01M 119.0 . . ?
C011 C01M C00G 122.05(17) . . ?
C011 C01M H01M 119.0 . . ?
C012 C01N H01N 120.2 . . ?
C01A C01N C012 119.7(2) . . ?
C01A C01N H01N 120.2 . . ?
C012 C01O H01O 119.9 . . ?
C01H C01O C012 120.2(2) . . ?
C01H C01O H01O 119.9 . . ?
C007 C01P H01P 119.3 . . ?
C01U C01P C007 121.40(19) . . ?
C01U C01P H01P 119.3 . . ?
C01D C01Q H01Q 120.0 . . ?
C01X C01Q C01D 120.1(2) . . ?
C01X C01Q H01Q 120.0 . . ?
C00T C01R H01R 119.6 . . ?
C01I C01R C00T 120.8(2) . . ?
C01I C01R H01R 119.6 . . ?
N017 C01S C010 177.5(3) . . ?
N01F C01T C014 178.9(2) . . ?
C00J C01U C01P 120.16(18) . . ?
C00J C01U H01U 119.9 . . ?
C01P C01U H01U 119.9 . . ?
C014 C01V H01V 119.6 . . ?
C01B C01V C014 120.71(19) . . ?
C01B C01V H01V 119.6 . . ?
C01Q C01X C022 119.3(2) . . ?
C01Q C01X C024 120.0(2) . . ?
C022 C01X C024 120.7(2) . . ?
N01W C01Y C012 177.1(3) . . ?
N020 C01Z C00S 178.1(3) . . ?
C00N C021 H021 119.3 . . ?
C00N C021 C022 121.3(2) . . ?
C022 C021 H021 119.3 . . ?
C01X C022 H022 119.8 . . ?
C021 C022 C01X 120.3(2) . . ?
C021 C022 H022 119.8 . . ?
N023 C024 C01X 179.4(4) . . ?

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
S01 C009 C00C N003 0.1(2) . . . . ?
S01 C009 C00C C011 178.35(15) . . . . ?
S01 C009 C00D C00G -175.60(14) . . . . ?
S01 C00A C00B C008 169.39(13) . . . . ?
S02 C00H C00K C00E 177.19(14) . . . . ?
S02 C00H C00L N004 -2.6(2) . . . . ?
S02 C00H C00L C015 178.39(14) . . . . ?
N003 C005 C00F C016 -179.02(16) . . . . ?
N003 C005 C00Z C01J 178.76(17) . . . . ?
N003 C006 C00A S01 6.1(2) . . . . ?
N003 C006 C00A C00B 179.60(15) . . . . ?
N003 C006 C00I C00V -176.46(18) . . . . ?
N003 C00C C011 C01M 175.06(19) . . . . ?
N004 C00L C015 C00Y -174.52(17) . . . . ?
N004 C00Q C00R S02 -0.1(3) . . . . ?
N004 C00Q C00R C00P 179.12(17) . . . . ?
N004 C00Q C01C C01L -179.74(19) . . . . ?
N004 C00T C01E C01G 175.40(19) . . . . ?
N004 C00T C01R C01I -174.9(2) . . . . ?
C005 N003 C006 C00A -168.88(15) . . . . ?
C005 N003 C006 C00I 9.0(3) . . . . ?
C005 N003 C00C C009 165.26(16) . . . . ?
C005 N003 C00C C011 -12.9(3) . . . . ?
C005 C00F C016 C00S 0.1(3) . . . . ?
C005 C00Z C01J C00S 0.5(3) . . . . ?
C006 N003 C005 C00F 104.61(19) . . . . ?
C006 N003 C005 C00Z -76.2(2) . . . . ?
C006 N003 C00C C009 -24.6(3) . . . . ?
C006 N003 C00C C011 157.23(18) . . . . ?
C006 C00A C00B C008 -4.4(3) . . . . ?
C006 C00I C00V C008 -2.0(3) . . . . ?
C007 C008 C00B C00A -173.28(16) . . . . ?
C007 C008 C00V C00I 176.46(18) . . . . ?
C007 C013 C01K C00J 0.7(3) . . . . ?
C007 C01P C01U C00J 2.2(4) . . . . ?
C008 C007 C013 C01K -176.32(18) . . . . ?
C008 C007 C01P C01U 174.9(2) . . . . ?
C009 S01 C00A C006 -23.39(16) . . . . ?
C009 S01 C00A C00B 162.94(13) . . . . ?
C009 C00C C011 C01M -3.2(3) . . . . ?
C009 C00D C00G C00X 175.17(17) . . . . ?
C009 C00D C00G C01M -2.6(3) . . . . ?
C00A S01 C009 C00C 20.14(16) . . . . ?
C00A S01 C009 C00D -164.26(14) . . . . ?
C00A C006 C00I C00V 1.5(3) . . . . ?
C00B C008 C00V C00I -0.7(3) . . . . ?
C00C N003 C005 C00F -84.7(2) . . . . ?
C00C N003 C005 C00Z 94.5(2) . . . . ?
C00C N003 C006 C00A 21.1(3) . . . . ?
C00C N003 C006 C00I -160.98(18) . . . . ?
C00C C009 C00D C00G 0.0(3) . . . . ?
C00C C011 C01M C00G 0.6(3) . . . . ?
C00D C009 C00C N003 -175.35(17) . . . . ?
C00D C009 C00C C011 2.9(3) . . . . ?
C00D C00G C00X C01A -38.8(3) . . . . ?
C00D C00G C00X C01H 145.2(2) . . . . ?
C00D C00G C01M C011 2.3(3) . . . . ?
C00E C00O C00W C018 -178.91(16) . . . . ?
C00E C00O C01B C01V 178.05(17) . . . . ?
C00E C00Y C015 C00L -1.9(3) . . . . ?
C00F C005 C00Z C01J -2.0(3) . . . . ?
C00G C00X C01A C01N -176.52(18) . . . . ?
C00G C00X C01H C01O 177.43(19) . . . . ?
C00H S02 C00R C00P -144.18(16) . . . . ?
C00H S02 C00R C00Q 35.01(17) . . . . ?
C00H C00L C015 C00Y 4.5(3) . . . . ?
C00I C006 C00A S01 -171.89(14) . . . . ?
C00I C006 C00A C00B 1.6(2) . . . . ?
C00K C00E C00O C00W 32.9(2) . . . . ?
C00K C00E C00O C01B -146.35(18) . . . . ?
C00K C00E C00Y C015 -2.4(3) . . . . ?
C00K C00H C00L N004 176.39(16) . . . . ?
C00K C00H C00L C015 -2.6(3) . . . . ?
C00L N004 C00Q C00R -45.7(3) . . . . ?
C00L N004 C00Q C01C 130.4(2) . . . . ?
C00L N004 C00T C01E -177.71(18) . . . . ?
C00L N004 C00T C01R 1.5(3) . . . . ?
C00L C00H C00K C00E -1.8(3) . . . . ?
C00M C00N C01D C01Q -179.9(2) . . . . ?
C00M C00N C021 C022 -178.5(3) . . . . ?
C00M C00P C00R S02 178.92(15) . . . . ?
C00M C00P C00R C00Q -0.3(3) . . . . ?
C00N C00M C00P C00R -179.70(18) . . . . ?
C00N C00M C01L C01C 178.91(19) . . . . ?
C00N C01D C01Q C01X -1.0(4) . . . . ?
C00N C021 C022 C01X -2.2(5) . . . . ?
C00O C00E C00K C00H -175.32(16) . . . . ?
C00O C00E C00Y C015 177.16(17) . . . . ?
C00O C00W C018 C014 0.3(3) . . . . ?
C00O C01B C01V C014 1.5(3) . . . . ?
C00P C00M C00N C01D 24.5(3) . . . . ?
C00P C00M C00N C021 -156.5(2) . . . . ?
C00P C00M C01L C01C 0.8(3) . . . . ?
C00Q N004 C00L C00H 47.3(2) . . . . ?
C00Q N004 C00L C015 -133.67(19) . . . . ?
C00Q N004 C00T C01E 19.8(3) . . . . ?
C00Q N004 C00T C01R -160.97(19) . . . . ?
C00Q C01C C01L C00M 1.8(3) . . . . ?
C00R S02 C00H C00K 147.36(15) . . . . ?
C00R S02 C00H C00L -33.66(16) . . . . ?
C00R C00Q C01C C01L -3.7(3) . . . . ?
C00T N004 C00L C00H -116.45(19) . . . . ?
C00T N004 C00L C015 62.6(3) . . . . ?
C00T N004 C00Q C00R 117.6(2) . . . . ?
C00T N004 C00Q C01C -66.4(3) . . . . ?
C00T C01E C01G C010 0.1(3) . . . . ?
C00V C008 C00B C00A 3.8(3) . . . . ?
C00W C00O C01B C01V -1.2(3) . . . . ?
C00X C00G C01M C011 -175.6(2) . . . . ?
C00X C01A C01N C012 -0.8(3) . . . . ?
C00X C01H C01O C012 -0.8(3) . . . . ?
C00Y C00E C00K C00H 4.3(3) . . . . ?
C00Y C00E C00O C00W -146.68(18) . . . . ?
C00Y C00E C00O C01B 34.1(3) . . . . ?
C00Z C005 C00F C016 1.7(3) . . . . ?
C010 C01I C01R C00T -1.1(3) . . . . ?
C013 C007 C008 C00B 162.64(18) . . . . ?
C013 C007 C008 C00V -14.3(3) . . . . ?
C013 C007 C01P C01U -3.0(3) . . . . ?
C016 C00S C01J C00Z 1.3(3) . . . . ?
C018 C014 C01V C01B -0.8(3) . . . . ?
C019 C00J C01K C013 179.81(19) . . . . ?
C019 C00J C01U C01P 178.8(2) . . . . ?
C01A C00X C01H C01O 1.3(3) . . . . ?
C01B C00O C00W C018 0.4(3) . . . . ?
C01C C00Q C00R S02 -176.27(15) . . . . ?
C01C C00Q C00R C00P 2.9(3) . . . . ?
C01D C00N C021 C022 0.6(4) . . . . ?
C01D C01Q C01X C022 -0.6(4) . . . . ?
C01D C01Q C01X C024 -179.2(3) . . . . ?
C01E C00T C01R C01I 4.4(3) . . . . ?
C01G C010 C01I C01R -2.7(3) . . . . ?
C01H C00X C01A C01N -0.4(3) . . . . ?
C01I C010 C01G C01E 3.2(3) . . . . ?
C01J C00S C016 C00F -1.6(3) . . . . ?
C01K C00J C01U C01P 0.1(3) . . . . ?
C01L C00M C00N C01D -153.5(2) . . . . ?
C01L C00M C00N C021 25.5(3) . . . . ?
C01L C00M C00P C00R -1.6(3) . . . . ?
C01M C00G C00X C01A 138.8(2) . . . . ?
C01M C00G C00X C01H -37.1(3) . . . . ?
C01N C012 C01O C01H -0.4(3) . . . . ?
C01O C012 C01N C01A 1.2(3) . . . . ?
C01P C007 C008 C00B -15.1(3) . . . . ?
C01P C007 C008 C00V 167.9(2) . . . . ?
C01P C007 C013 C01K 1.5(3) . . . . ?
C01Q C01X C022 C021 2.2(5) . . . . ?
C01R C00T C01E C01G -3.9(3) . . . . ?
C01S C010 C01G C01E -175.7(2) . . . . ?
C01S C010 C01I C01R 176.2(2) . . . . ?
C01T C014 C018 C00W -177.14(17) . . . . ?
C01T C014 C01V C01B 176.27(18) . . . . ?
C01U C00J C01K C013 -1.5(3) . . . . ?
C01V C014 C018 C00W -0.1(3) . . . . ?
C01Y C012 C01N C01A -179.9(2) . . . . ?
C01Y C012 C01O C01H -179.4(2) . . . . ?
C01Z C00S C016 C00F 177.01(18) . . . . ?
C01Z C00S C01J C00Z -177.28(19) . . . . ?
C021 C00N C01D C01Q 1.0(3) . . . . ?
C024 C01X C022 C021 -179.3(3) . . . . ?


_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 2.035
_oxdiff_exptl_absorpt_empirical_full_min 0.702
