# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_11
_database_code_depnum_ccdc_archive 'CCDC 2130975'
loop_
_audit_author_name
_audit_author_address
lib
;shihezi university
China
;
_audit_update_record             
;
2021-12-26 deposited with the CCDC.	2022-04-29 downloaded from the CCDC.
;
_audit_creation_date             2021-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H23 N5 O2 S, C H Cl3'
_chemical_formula_sum            'C31 H24 Cl3 N5 O2 S'
_chemical_formula_weight         636.96
_chemical_absolute_configuration ad
_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'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.8286(3)
_cell_length_b                   14.4943(3)
_cell_length_c                   15.4079(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3088.30(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9306
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      64.74
_cell_measurement_theta_min      4.30
_shelx_estimated_absorpt_T_max   0.546
_shelx_estimated_absorpt_T_min   0.503
_exptl_absorpt_coefficient_mu    3.622
_exptl_absorpt_correction_T_max  0.7501
_exptl_absorpt_correction_T_min  0.6859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1228 before and 0.0817 after correction. The Ratio of minimum to maximum transmission is 0.9144. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            101046
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.430
_diffrn_reflns_theta_min         4.187
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                4166
_reflns_number_total             5671
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Flack x determined using 1418 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.026(8)
_refine_ls_extinction_coef       0.0079(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         5671
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.086
_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)+(0.1093P)²+0.0308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1538
_refine_ls_wR_factor_ref         0.1736
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C27A-C26A = C26A-C25A = C25A-C24
 1.39 with sigma of 0.01
 Cl2-C31 = Cl1-C31 = Cl3-C31
 1.78 with sigma of 0.01
 S1-C24 \\sim S1-C27
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl3A \\sim Cl2A \\sim Cl1A \\sim C27: within 3.8A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C25, C26, C27, Cl1, Cl2, Cl3, S1, C24, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25A, C26A, C27A, S1A, Cl3A, Cl2A, Cl1A, C24, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{C24, C25, C26, C27, S1} sigma for 1-2: 0.02, 1-3: 0.04
as
{C24, C25A, C26A, C27A, S1A}
{C31, Cl1, Cl2, Cl3} sigma for 1-2: 0.02, 1-3: 0.04
as
{C31, Cl3A, Cl2A, Cl1A}
6. Others
 Sof(H31A)=Sof(Cl3A)=Sof(Cl2A)=Sof(Cl1A)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(Cl3)=Sof(H31)=FVAR(1)
 Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(S1A)=1-FVAR(2)
 Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=Sof(S1)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C31(H31), C31(H31A)
7.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C6(H6A,H6B), C15(H15A,H15B)
7.c Aromatic/amide H refined with riding coordinates:
 C25A(H25A), C26A(H26A), C27A(H27A), C25(H25), C26(H26), C27(H27), C11(H11),
 C14(H14), C12(H12), C13(H13), C17(H17), C18(H18), C2(H2), C19(H19), C3(H3),
 C21(H21), C20(H20)
7.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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
C24 C 0.8453(3) 0.3701(3) 0.6801(3) 0.0704(10) Uani 1 1 d D U . . .
C25A C 0.9346(12) 0.340(3) 0.648(2) 0.081(7) Uani 0.429(7) 1 d D U P A 2
H25A H 0.942565 0.295488 0.605768 0.097 Uiso 0.429(7) 1 calc R . P A 2
C26A C 1.010(3) 0.387(3) 0.689(3) 0.104(9) Uani 0.429(7) 1 d D U P A 2
H26A H 1.074476 0.379815 0.672604 0.125 Uiso 0.429(7) 1 calc R . P A 2
C27A C 0.9819(16) 0.444(3) 0.756(3) 0.091(7) Uani 0.429(7) 1 d D U P A 2
H27A H 1.023188 0.479197 0.790571 0.109 Uiso 0.429(7) 1 calc R . P A 2
S1A S 0.8601(9) 0.4417(8) 0.7646(7) 0.088(2) Uani 0.429(7) 1 d D U P A 2
C25 C 0.857(2) 0.439(2) 0.7429(17) 0.077(5) Uani 0.571(7) 1 d D U P A 1
H25 H 0.806523 0.471824 0.768912 0.093 Uiso 0.571(7) 1 calc R . P A 1
C26 C 0.9552(14) 0.452(3) 0.760(2) 0.095(5) Uani 0.571(7) 1 d D U P A 1
H26 H 0.977075 0.490498 0.804355 0.114 Uiso 0.571(7) 1 calc R . P A 1
C27 C 1.0167(18) 0.404(2) 0.7081(18) 0.093(5) Uani 0.571(7) 1 d D U P A 1
H27 H 1.083726 0.408671 0.709028 0.111 Uiso 0.571(7) 1 calc R . P A 1
Cl1 Cl 0.3786(3) 0.3547(3) 0.5968(3) 0.1400(13) Uani 0.679(7) 1 d D U P B 1
O2 O 0.7962(3) 0.5864(2) 0.6273(2) 0.0894(10) Uani 1 1 d . . . . .
Cl2 Cl 0.2013(2) 0.4428(4) 0.5440(3) 0.178(2) Uani 0.679(7) 1 d D U P B 1
N3 N 0.8336(2) 0.5027(2) 0.5052(2) 0.0663(8) Uani 1 1 d . . . . .
Cl3 Cl 0.2876(5) 0.5014(4) 0.7006(3) 0.190(2) Uani 0.679(7) 1 d D U P B 1
O1 O 0.6657(3) 0.6480(3) 0.4701(3) 0.1127(14) Uani 1 1 d . . . . .
N1 N 0.4827(4) 0.7171(3) 0.4078(3) 0.0860(12) Uani 1 1 d . . . . .
C9 C 0.6917(3) 0.4278(3) 0.4792(3) 0.0654(9) Uani 1 1 d . . . . .
C7 C 0.6792(3) 0.4782(3) 0.5640(3) 0.0644(9) Uani 1 1 d . . . . .
C10 C 0.7848(3) 0.4429(3) 0.4484(3) 0.0644(9) Uani 1 1 d . . . . .
N2 N 0.4149(3) 0.6021(3) 0.4811(3) 0.0938(12) Uani 1 1 d . . . . .
C8 C 0.7747(3) 0.5316(3) 0.5702(3) 0.0664(10) Uani 1 1 d . . . . .
C23 C 0.7501(3) 0.3406(3) 0.6497(3) 0.0672(10) Uani 1 1 d . . . . .
C22 C 0.6712(3) 0.4118(3) 0.6434(3) 0.0680(10) Uani 1 1 d . . . . .
H22A H 0.671532 0.448468 0.696057 0.082 Uiso 1 1 calc R . . . .
H22B H 0.609397 0.380213 0.640548 0.082 Uiso 1 1 calc R . . . .
C4 C 0.4974(4) 0.6437(3) 0.4633(3) 0.0771(12) Uani 1 1 d . . . . .
C16 C 0.9548(3) 0.6014(4) 0.4286(3) 0.0773(12) Uani 1 1 d . . . . .
C6 C 0.5909(4) 0.5412(3) 0.5661(4) 0.0821(13) Uani 1 1 d . . . . .
H6A H 0.533238 0.503757 0.559436 0.099 Uiso 1 1 calc R . . . .
H6B H 0.587654 0.570752 0.622455 0.099 Uiso 1 1 calc R . . . .
C11 C 0.8194(4) 0.4032(3) 0.3727(3) 0.0811(13) Uani 1 1 d . . . . .
H11 H 0.882757 0.412037 0.354138 0.097 Uiso 1 1 calc R . . . .
C5 C 0.5910(4) 0.6150(3) 0.4966(3) 0.0821(13) Uani 1 1 d . . . . .
C14 C 0.6293(4) 0.3740(3) 0.4312(3) 0.0829(13) Uani 1 1 d . . . . .
H14 H 0.566350 0.363692 0.450042 0.099 Uiso 1 1 calc R . . . .
C28 C 0.7330(4) 0.2509(3) 0.6286(3) 0.0788(12) Uani 1 1 d . . . . .
C15 C 0.9346(3) 0.5293(4) 0.4960(3) 0.0812(12) Uani 1 1 d . . . . .
H15A H 0.971958 0.474622 0.482000 0.097 Uiso 1 1 calc R . . . .
H15B H 0.957470 0.551921 0.551633 0.097 Uiso 1 1 calc R . . . .
C12 C 0.7544(5) 0.3494(4) 0.3260(4) 0.0919(15) Uani 1 1 d . . . . .
H12 H 0.774338 0.322332 0.274271 0.110 Uiso 1 1 calc R . . . .
C13 C 0.6623(5) 0.3354(4) 0.3541(3) 0.0971(16) Uani 1 1 d . . . . .
H13 H 0.620537 0.299324 0.321106 0.117 Uiso 1 1 calc R . . . .
C17 C 0.8873(4) 0.6624(4) 0.4011(4) 0.0906(14) Uani 1 1 d . . . . .
H17 H 0.824555 0.657780 0.422460 0.109 Uiso 1 1 calc R . . . .
N5 N 0.8570(5) 0.1191(4) 0.6487(5) 0.136(2) Uani 1 1 d . . . . .
N4 N 0.5645(5) 0.1938(4) 0.5806(5) 0.127(2) Uani 1 1 d . . . . .
C18 C 0.9092(5) 0.7322(4) 0.3413(4) 0.1010(16) Uani 1 1 d . . . . .
H18 H 0.861510 0.773162 0.323256 0.121 Uiso 1 1 calc R . . . .
C2 C 0.3870(5) 0.7198(4) 0.3914(4) 0.1038(18) Uani 1 1 d . . . . .
H2 H 0.355011 0.762108 0.356205 0.125 Uiso 1 1 calc R . . . .
C29 C 0.6397(5) 0.2198(4) 0.6000(4) 0.0940(15) Uani 1 1 d . . . . .
C30 C 0.8028(5) 0.1785(4) 0.6392(4) 0.0964(15) Uani 1 1 d . . . . .
C19 C 1.0002(5) 0.7394(5) 0.3102(4) 0.109(2) Uani 1 1 d . . . . .
H19 H 1.015824 0.785796 0.270910 0.131 Uiso 1 1 calc R . . . .
C1 C 0.5546(6) 0.7795(4) 0.3726(4) 0.111(2) Uani 1 1 d . . . . .
H1A H 0.587652 0.809904 0.419319 0.166 Uiso 1 1 calc GR . . . .
H1B H 0.523385 0.824653 0.336660 0.166 Uiso 1 1 calc GR . . . .
H1C H 0.600293 0.745218 0.338570 0.166 Uiso 1 1 calc GR . . . .
C3 C 0.3468(5) 0.6499(5) 0.4356(5) 0.114(2) Uani 1 1 d . . . . .
H3 H 0.281160 0.635934 0.435244 0.137 Uiso 1 1 calc R . . . .
C21 C 1.0467(5) 0.6087(6) 0.3947(5) 0.119(2) Uani 1 1 d . . . . .
H21 H 1.093812 0.566310 0.411018 0.143 Uiso 1 1 calc R . . . .
C20 C 1.0695(5) 0.6779(7) 0.3370(6) 0.139(3) Uani 1 1 d . . . . .
H20 H 1.132299 0.682971 0.316095 0.166 Uiso 1 1 calc R . . . .
C31 C 0.3130(5) 0.4640(5) 0.6000(5) 0.154(4) Uani 1 1 d D U . . .
H31 H 0.349992 0.511331 0.568936 0.185 Uiso 0.679(7) 1 calc R . P B 1
H31A H 0.350134 0.484172 0.549231 0.185 Uiso 0.321(7) 1 calc R . P B 2
Cl3A Cl 0.3677(10) 0.5143(6) 0.7127(9) 0.208(5) Uani 0.321(7) 1 d D U P B 2
Cl2A Cl 0.2045(7) 0.5297(10) 0.6146(13) 0.250(7) Uani 0.321(7) 1 d D U P B 2
Cl1A Cl 0.3133(12) 0.3607(8) 0.6105(10) 0.205(5) Uani 0.321(7) 1 d D U P B 2
S1 S 0.9526(4) 0.3331(6) 0.6407(6) 0.0954(16) Uani 0.571(7) 1 d D U P A 1


_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
C24 C25A 1.396(12) . ?
C24 S1A 1.677(8) . ?
C24 C25 1.40(2) . ?
C24 C23 1.462(6) . ?
C24 S1 1.690(7) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.393(13) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.383(12) . ?
C27A H27A 0.9300 . ?
C27A S1A 1.690(19) . ?
C25 H25 0.9300 . ?
C25 C26 1.40(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.363(16) . ?
C27 H27 0.9300 . ?
C27 S1 1.706(17) . ?
Cl1 C31 1.827(8) . ?
O2 C8 1.222(5) . ?
Cl2 C31 1.795(8) . ?
N3 C10 1.405(5) . ?
N3 C8 1.357(5) . ?
N3 C15 1.456(5) . ?
Cl3 C31 1.678(8) . ?
O1 C5 1.209(6) . ?
N1 C4 1.379(6) . ?
N1 C2 1.347(8) . ?
N1 C1 1.449(8) . ?
C9 C7 1.506(6) . ?
C9 C10 1.389(6) . ?
C9 C14 1.379(6) . ?
C7 C8 1.534(6) . ?
C7 C22 1.561(6) . ?
C7 C6 1.524(6) . ?
C10 C11 1.386(6) . ?
N2 C4 1.320(7) . ?
N2 C3 1.363(7) . ?
C23 C22 1.506(6) . ?
C23 C28 1.361(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C4 C5 1.453(7) . ?
C16 C15 1.500(7) . ?
C16 C17 1.354(8) . ?
C16 C21 1.377(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.513(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(8) . ?
C14 H14 0.9300 . ?
C14 C13 1.389(8) . ?
C28 C29 1.436(8) . ?
C28 C30 1.434(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C12 H12 0.9300 . ?
C12 C13 1.361(9) . ?
C13 H13 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.401(8) . ?
N5 C30 1.151(7) . ?
N4 C29 1.146(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.351(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.342(10) . ?
C19 H19 0.9300 . ?
C19 C20 1.373(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 H3 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.377(10) . ?
C20 H20 0.9300 . ?
C31 H31 0.9800 . ?
C31 H31A 0.9800 . ?
C31 Cl3A 2.030(15) . ?
C31 Cl2A 1.791(12) . ?
C31 Cl1A 1.507(12) . ?

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
C25A C24 S1A 110.8(11) . . ?
C25A C24 C23 126.4(12) . . ?
C25 C24 C23 122.1(12) . . ?
C25 C24 S1 112.1(12) . . ?
C23 C24 S1A 122.6(5) . . ?
C23 C24 S1 125.6(4) . . ?
C24 C25A H25A 124.6 . . ?
C26A C25A C24 111(3) . . ?
C26A C25A H25A 124.6 . . ?
C25A C26A H26A 122.7 . . ?
C27A C26A C25A 115(3) . . ?
C27A C26A H26A 122.7 . . ?
C26A C27A H27A 125.5 . . ?
C26A C27A S1A 109(3) . . ?
S1A C27A H27A 125.5 . . ?
C24 S1A C27A 94.3(14) . . ?
C24 C25 H25 125.2 . . ?
C26 C25 C24 110(2) . . ?
C26 C25 H25 125.2 . . ?
C25 C26 H26 122.4 . . ?
C27 C26 C25 115(3) . . ?
C27 C26 H26 122.4 . . ?
C26 C27 H27 125.0 . . ?
C26 C27 S1 110(2) . . ?
S1 C27 H27 125.0 . . ?
C10 N3 C15 124.3(4) . . ?
C8 N3 C10 111.1(3) . . ?
C8 N3 C15 124.5(4) . . ?
C4 N1 C1 127.7(5) . . ?
C2 N1 C4 106.5(5) . . ?
C2 N1 C1 125.8(5) . . ?
C10 C9 C7 109.1(4) . . ?
C14 C9 C7 131.8(4) . . ?
C14 C9 C10 119.1(4) . . ?
C9 C7 C8 101.5(3) . . ?
C9 C7 C22 112.9(3) . . ?
C9 C7 C6 113.7(4) . . ?
C8 C7 C22 108.8(3) . . ?
C6 C7 C8 112.7(4) . . ?
C6 C7 C22 107.2(3) . . ?
C9 C10 N3 109.3(4) . . ?
C11 C10 N3 127.9(4) . . ?
C11 C10 C9 122.9(4) . . ?
C4 N2 C3 105.0(5) . . ?
O2 C8 N3 125.7(4) . . ?
O2 C8 C7 125.7(4) . . ?
N3 C8 C7 108.4(3) . . ?
C24 C23 C22 118.2(4) . . ?
C28 C23 C24 120.8(4) . . ?
C28 C23 C22 120.9(4) . . ?
C7 C22 H22A 108.5 . . ?
C7 C22 H22B 108.5 . . ?
C23 C22 C7 115.0(3) . . ?
C23 C22 H22A 108.5 . . ?
C23 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
N1 C4 C5 124.9(5) . . ?
N2 C4 N1 110.7(5) . . ?
N2 C4 C5 124.4(4) . . ?
C17 C16 C15 122.9(4) . . ?
C17 C16 C21 117.9(5) . . ?
C21 C16 C15 119.1(5) . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
C5 C6 C7 114.1(4) . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
C10 C11 H11 121.8 . . ?
C10 C11 C12 116.4(5) . . ?
C12 C11 H11 121.8 . . ?
O1 C5 C4 121.9(4) . . ?
O1 C5 C6 121.3(5) . . ?
C4 C5 C6 116.9(4) . . ?
C9 C14 H14 120.6 . . ?
C9 C14 C13 118.8(5) . . ?
C13 C14 H14 120.6 . . ?
C23 C28 C29 121.9(5) . . ?
C23 C28 C30 123.7(5) . . ?
C30 C28 C29 114.2(5) . . ?
N3 C15 C16 115.5(4) . . ?
N3 C15 H15A 108.4 . . ?
N3 C15 H15B 108.4 . . ?
C16 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.6(5) . . ?
C13 C12 H12 119.2 . . ?
C14 C13 H13 119.4 . . ?
C12 C13 C14 121.3(5) . . ?
C12 C13 H13 119.4 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.8(5) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(6) . . ?
C19 C18 H18 120.3 . . ?
N1 C2 H2 126.6 . . ?
C3 C2 N1 106.8(5) . . ?
C3 C2 H2 126.6 . . ?
N4 C29 C28 177.2(7) . . ?
N5 C30 C28 178.2(7) . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.5(6) . . ?
C20 C19 H19 120.2 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C3 H3 124.5 . . ?
C2 C3 N2 111.0(6) . . ?
C2 C3 H3 124.5 . . ?
C16 C21 H21 119.6 . . ?
C16 C21 C20 120.7(7) . . ?
C20 C21 H21 119.6 . . ?
C19 C20 C21 120.6(6) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
Cl1 C31 H31 109.5 . . ?
Cl2 C31 Cl1 105.4(5) . . ?
Cl2 C31 H31 109.5 . . ?
Cl3 C31 Cl1 114.1(5) . . ?
Cl3 C31 Cl2 108.6(5) . . ?
Cl3 C31 H31 109.5 . . ?
Cl3A C31 H31A 112.4 . . ?
Cl2A C31 H31A 112.4 . . ?
Cl2A C31 Cl3A 90.8(8) . . ?
Cl1A C31 H31A 112.4 . . ?
Cl1A C31 Cl3A 105.3(8) . . ?
Cl1A C31 Cl2A 121.1(9) . . ?
C24 S1 C27 92.7(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
