# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

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

data_lin2
_database_code_depnum_ccdc_archive 'CCDC 2012267'
loop_
_audit_author_name
_audit_author_address
Imidazoloindoline
;Nanjing Forestry University
China
;
_audit_update_record             
;
2020-06-25 deposited with the CCDC.	2020-09-23 downloaded from the CCDC.
;
_audit_creation_date             2020-01-14
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H16 N3 O S'
_chemical_formula_sum            'C17 H16 N3 O S'
_chemical_formula_weight         310.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.0607(13)
_cell_length_b                   21.437(3)
_cell_length_c                   14.9649(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.546(11)
_cell_angle_gamma                90
_cell_volume                     3162.1(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1823
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3940
_cell_measurement_theta_min      2.9410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_unetI/netI     0.1171
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14602
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.247
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  15.00   1.00    6.50    --  -11.59 -99.00  90.00   34
  2  ω    -15.00  90.00   1.00    6.50    --   11.74  19.00-180.00  105
  3  ω    -29.00  36.00   1.00    6.50    --   11.74 -77.00  30.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0647671000
_diffrn_orient_matrix_UB_12      0.0143875000
_diffrn_orient_matrix_UB_13      -0.0070537000
_diffrn_orient_matrix_UB_21      0.0309076000
_diffrn_orient_matrix_UB_22      0.0296873000
_diffrn_orient_matrix_UB_23      -0.0004465000
_diffrn_orient_matrix_UB_31      -0.0052792000
_diffrn_orient_matrix_UB_32      -0.0023729000
_diffrn_orient_matrix_UB_33      -0.0478736000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2915
_reflns_number_total             5554
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5554
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0589P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1823
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C23(H23), C13(H13), C5(H5), C2(H2A), C27(H27), C20(H20), C31(H31),
 C22(H22), C4(H4), C3(H3), C12(H12), C21(H21), C28(H28), C10(H10), C11(H11),
 C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C17(H17A,H17B,H17C), C16(H16A,H16B,
 H16C)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2), O1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.70381(13) 0.16687(6) 0.93464(8) 0.0568(4) Uani 1 1 d . . . . .
S2 S 0.32513(12) 0.67391(7) 0.92830(7) 0.0618(4) Uani 1 1 d . . . . .
O2 O 0.6212(3) 0.38247(13) 0.87048(17) 0.0429(7) Uani 1 1 d . . . . .
H2 H 0.597183 0.413525 0.839440 0.064 Uiso 1 1 calc R U . . .
O1 O 0.5467(3) 0.63823(16) 0.67159(17) 0.0490(8) Uani 1 1 d . . . . .
H1 H 0.620504 0.638408 0.656191 0.073 Uiso 1 1 calc R U . . .
N6 N 0.7061(3) 0.28136(16) 0.8614(2) 0.0371(9) Uani 1 1 d . . . . .
N5 N 0.5059(3) 0.23714(17) 0.8371(2) 0.0446(9) Uani 1 1 d . . . . .
N2 N 0.4910(4) 0.66469(17) 0.8087(2) 0.0456(9) Uani 1 1 d . . . . .
N4 N 0.4666(4) 0.28381(18) 0.6867(2) 0.0477(10) Uani 1 1 d . . . . .
N3 N 0.4221(4) 0.57495(19) 0.8508(2) 0.0482(10) Uani 1 1 d . . . . .
N1 N 0.6066(4) 0.51460(18) 0.8132(2) 0.0547(11) Uani 1 1 d . . . . .
C14 C 0.5642(4) 0.62022(19) 0.7632(2) 0.0359(10) Uani 1 1 d . . . . .
C24 C 0.6198(4) 0.33030(19) 0.8131(2) 0.0339(10) Uani 1 1 d . . . . .
C15 C 0.4152(4) 0.6365(2) 0.8612(3) 0.0399(11) Uani 1 1 d . . . . .
C7 C 0.4948(4) 0.5565(2) 0.7789(3) 0.0375(10) Uani 1 1 d . . . . .
C6 C 0.7249(4) 0.5482(2) 0.8380(3) 0.0440(12) Uani 1 1 d . . . . .
C8 C 0.3986(4) 0.53035(19) 0.6963(2) 0.0374(10) Uani 1 1 d . . . . .
C1 C 0.7096(4) 0.6102(2) 0.8098(2) 0.0381(11) Uani 1 1 d . . . . .
C18 C 0.6546(4) 0.34735(19) 0.7236(2) 0.0354(10) Uani 1 1 d . . . . .
C33 C 0.6373(4) 0.2297(2) 0.8769(3) 0.0391(10) Uani 1 1 d . . . . .
C25 C 0.4776(4) 0.2951(2) 0.7851(3) 0.0396(11) Uani 1 1 d . . . . .
C26 C 0.3581(4) 0.3288(2) 0.8094(3) 0.0416(11) Uani 1 1 d . . . . .
C19 C 0.5632(4) 0.3188(2) 0.6541(3) 0.0407(11) Uani 1 1 d . . . . .
C9 C 0.2632(4) 0.5458(2) 0.6783(3) 0.0513(12) Uani 1 1 d . . . . .
H9 H 0.229578 0.572435 0.717527 0.062 Uiso 1 1 calc R U . . .
C32 C 0.8478(4) 0.2927(2) 0.8989(3) 0.0452(11) Uani 1 1 d . . . . .
H32A H 0.878276 0.327900 0.868858 0.068 Uiso 1 1 calc R U . . .
H32B H 0.899824 0.256530 0.889662 0.068 Uiso 1 1 calc R U . . .
H32C H 0.859506 0.301051 0.962986 0.068 Uiso 1 1 calc R U . . .
C23 C 0.7590(4) 0.3836(2) 0.7043(3) 0.0503(13) Uani 1 1 d . . . . .
H23 H 0.819485 0.402949 0.751190 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4470(5) 0.4922(2) 0.6349(3) 0.0551(13) Uani 1 1 d . . . . .
H13 H 0.538738 0.482205 0.644921 0.066 Uiso 1 1 calc R U . . .
C5 C 0.8502(5) 0.5264(3) 0.8830(3) 0.0553(13) Uani 1 1 d . . . . .
H5 H 0.860897 0.485169 0.902421 0.066 Uiso 1 1 calc R U . . .
C2 C 0.8196(4) 0.6501(2) 0.8251(3) 0.0516(13) Uani 1 1 d . . . . .
H2A H 0.810058 0.691414 0.806057 0.062 Uiso 1 1 calc R U . . .
C27 C 0.2702(5) 0.3630(2) 0.7437(3) 0.0566(13) Uani 1 1 d . . . . .
H27 H 0.284197 0.365210 0.684171 0.068 Uiso 1 1 calc R U . . .
C20 C 0.5768(5) 0.3264(2) 0.5641(3) 0.0586(14) Uani 1 1 d . . . . .
H20 H 0.516387 0.307386 0.516819 0.070 Uiso 1 1 calc R U . . .
C31 C 0.3372(5) 0.3274(2) 0.8974(3) 0.0583(14) Uani 1 1 d . . . . .
H31 H 0.396893 0.305293 0.941658 0.070 Uiso 1 1 calc R U . . .
C22 C 0.7728(5) 0.3907(3) 0.6153(3) 0.0633(15) Uani 1 1 d . . . . .
H22 H 0.843734 0.414437 0.601909 0.076 Uiso 1 1 calc R U . . .
C4 C 0.9576(5) 0.5666(3) 0.8983(3) 0.0666(16) Uani 1 1 d . . . . .
H4 H 1.041715 0.552380 0.929134 0.080 Uiso 1 1 calc R U . . .
C34 C 0.4054(5) 0.1879(2) 0.8299(3) 0.0620(14) Uani 1 1 d . . . . .
H34A H 0.425134 0.156138 0.789295 0.093 Uiso 1 1 calc R U . . .
H34B H 0.316921 0.204861 0.806707 0.093 Uiso 1 1 calc R U . . .
H34C H 0.407658 0.170138 0.889116 0.093 Uiso 1 1 calc R U . . .
C3 C 0.9446(5) 0.6273(3) 0.8693(3) 0.0755(18) Uani 1 1 d . . . . .
H3 H 1.019918 0.653439 0.879422 0.091 Uiso 1 1 calc R U . . .
C12 C 0.3594(6) 0.4690(2) 0.5587(3) 0.0716(16) Uani 1 1 d . . . . .
H12 H 0.392466 0.443227 0.518114 0.086 Uiso 1 1 calc R U . . .
C21 C 0.6819(6) 0.3628(3) 0.5463(3) 0.0672(16) Uani 1 1 d . . . . .
H21 H 0.691160 0.368526 0.486231 0.081 Uiso 1 1 calc R U . . .
C28 C 0.1614(5) 0.3936(3) 0.7681(4) 0.0724(16) Uani 1 1 d . . . . .
H28 H 0.100859 0.415482 0.723990 0.087 Uiso 1 1 calc R U . . .
C10 C 0.1766(5) 0.5222(3) 0.6025(4) 0.0707(16) Uani 1 1 d . . . . .
H10 H 0.084914 0.532320 0.591801 0.085 Uiso 1 1 calc R U . . .
C11 C 0.2248(7) 0.4839(3) 0.5430(4) 0.0790(19) Uani 1 1 d . . . . .
H11 H 0.166004 0.468050 0.492140 0.095 Uiso 1 1 calc R U . . .
C29 C 0.1415(5) 0.3924(3) 0.8559(5) 0.0747(17) Uani 1 1 d . . . . .
H29 H 0.069539 0.414279 0.871408 0.090 Uiso 1 1 calc R U . . .
C30 C 0.2279(5) 0.3587(3) 0.9213(4) 0.0751(17) Uani 1 1 d . . . . .
H30 H 0.213571 0.356877 0.980754 0.090 Uiso 1 1 calc R U . . .
C17 C 0.3542(5) 0.5289(3) 0.8977(3) 0.0721(16) Uani 1 1 d . . . . .
H17A H 0.378808 0.535534 0.962300 0.108 Uiso 1 1 calc R U . . .
H17B H 0.381496 0.487734 0.883400 0.108 Uiso 1 1 calc R U . . .
H17C H 0.257773 0.532990 0.878154 0.108 Uiso 1 1 calc R U . . .
C16 C 0.5150(6) 0.7314(2) 0.8088(4) 0.0805(17) Uani 1 1 d . . . . .
H16A H 0.590225 0.741699 0.856951 0.121 Uiso 1 1 calc R U . . .
H16B H 0.435448 0.753078 0.818384 0.121 Uiso 1 1 calc R U . . .
H16C H 0.535156 0.743686 0.751305 0.121 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C33 1.666(4) . ?
S2 C15 1.684(5) . ?
O2 H2 0.8200 . ?
O2 C24 1.408(4) . ?
O1 H1 0.8200 . ?
O1 C14 1.402(4) . ?
N6 C24 1.458(5) . ?
N6 C33 1.351(5) . ?
N6 C32 1.444(5) . ?
N5 C33 1.346(5) . ?
N5 C25 1.464(5) . ?
N5 C34 1.450(5) . ?
N2 C14 1.454(5) . ?
N2 C15 1.344(5) . ?
N2 C16 1.451(6) . ?
N4 C25 1.475(5) . ?
N4 C19 1.390(5) . ?
N3 C15 1.331(5) . ?
N3 C7 1.471(5) . ?
N3 C17 1.458(6) . ?
N1 C7 1.450(5) . ?
N1 C6 1.377(5) . ?
C14 C7 1.573(6) . ?
C14 C1 1.505(5) . ?
C24 C18 1.496(5) . ?
C24 C25 1.598(5) . ?
C7 C8 1.516(5) . ?
C6 C1 1.393(6) . ?
C6 C5 1.386(6) . ?
C8 C9 1.375(6) . ?
C8 C13 1.389(6) . ?
C1 C2 1.381(6) . ?
C18 C19 1.386(5) . ?
C18 C23 1.382(6) . ?
C25 C26 1.507(6) . ?
C26 C27 1.393(6) . ?
C26 C31 1.375(6) . ?
C19 C20 1.391(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C22 1.375(6) . ?
C13 H13 0.9300 . ?
C13 C12 1.386(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.365(7) . ?
C2 H2A 0.9300 . ?
C2 C3 1.387(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.382(7) . ?
C31 H31 0.9300 . ?
C31 C30 1.395(7) . ?
C22 H22 0.9300 . ?
C22 C21 1.372(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.370(8) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C3 H3 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.366(7) . ?
C21 H21 0.9300 . ?
C28 H28 0.9300 . ?
C28 C29 1.369(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(8) . ?
C11 H11 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.376(7) . ?
C30 H30 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
C24 O2 H2 109.5 . . ?
C14 O1 H1 109.5 . . ?
C33 N6 C24 113.6(3) . . ?
C33 N6 C32 124.8(3) . . ?
C32 N6 C24 121.0(3) . . ?
C33 N5 C25 113.9(3) . . ?
C33 N5 C34 123.7(4) . . ?
C34 N5 C25 121.3(3) . . ?
C15 N2 C14 112.2(4) . . ?
C15 N2 C16 123.8(4) . . ?
C16 N2 C14 123.2(4) . . ?
C19 N4 C25 110.1(3) . . ?
C15 N3 C7 113.4(4) . . ?
C15 N3 C17 125.0(4) . . ?
C17 N3 C7 121.2(4) . . ?
C6 N1 C7 109.8(4) . . ?
O1 C14 N2 107.5(3) . . ?
O1 C14 C7 114.4(3) . . ?
O1 C14 C1 114.3(3) . . ?
N2 C14 C7 102.6(3) . . ?
N2 C14 C1 114.4(3) . . ?
C1 C14 C7 103.1(3) . . ?
O2 C24 N6 109.7(3) . . ?
O2 C24 C18 112.1(3) . . ?
O2 C24 C25 115.7(3) . . ?
N6 C24 C18 113.4(3) . . ?
N6 C24 C25 101.7(3) . . ?
C18 C24 C25 103.8(3) . . ?
N2 C15 S2 124.7(4) . . ?
N3 C15 S2 126.1(4) . . ?
N3 C15 N2 109.2(4) . . ?
N3 C7 C14 100.1(3) . . ?
N3 C7 C8 111.5(3) . . ?
N1 C7 N3 111.8(3) . . ?
N1 C7 C14 104.8(3) . . ?
N1 C7 C8 112.5(4) . . ?
C8 C7 C14 115.4(3) . . ?
N1 C6 C1 112.3(3) . . ?
N1 C6 C5 127.4(5) . . ?
C5 C6 C1 120.2(4) . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 C13 118.4(4) . . ?
C13 C8 C7 120.4(4) . . ?
C6 C1 C14 108.4(4) . . ?
C2 C1 C14 131.3(4) . . ?
C2 C1 C6 120.3(4) . . ?
C19 C18 C24 108.9(4) . . ?
C23 C18 C24 130.4(3) . . ?
C23 C18 C19 120.7(4) . . ?
N6 C33 S1 125.8(3) . . ?
N5 C33 S1 125.6(3) . . ?
N5 C33 N6 108.6(4) . . ?
N5 C25 N4 111.0(3) . . ?
N5 C25 C24 101.1(3) . . ?
N5 C25 C26 111.0(3) . . ?
N4 C25 C24 102.9(3) . . ?
N4 C25 C26 114.6(3) . . ?
C26 C25 C24 115.2(3) . . ?
C27 C26 C25 120.4(4) . . ?
C31 C26 C25 120.2(4) . . ?
C31 C26 C27 119.4(4) . . ?
N4 C19 C18 112.4(3) . . ?
N4 C19 C20 127.9(4) . . ?
C18 C19 C20 119.6(4) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(5) . . ?
C10 C9 H9 119.7 . . ?
N6 C32 H32A 109.5 . . ?
N6 C32 H32B 109.5 . . ?
N6 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C18 C23 H23 120.2 . . ?
C22 C23 C18 119.6(4) . . ?
C22 C23 H23 120.2 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.4(5) . . ?
C12 C13 H13 119.8 . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.8(5) . . ?
C4 C5 H5 120.6 . . ?
C1 C2 H2A 120.6 . . ?
C1 C2 C3 118.7(5) . . ?
C3 C2 H2A 120.6 . . ?
C26 C27 H27 120.5 . . ?
C28 C27 C26 119.1(5) . . ?
C28 C27 H27 120.5 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(4) . . ?
C21 C20 H20 120.6 . . ?
C26 C31 H31 119.5 . . ?
C26 C31 C30 121.0(5) . . ?
C30 C31 H31 119.5 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 119.9(5) . . ?
C21 C22 H22 120.0 . . ?
C5 C4 H4 119.2 . . ?
C5 C4 C3 121.6(5) . . ?
C3 C4 H4 119.2 . . ?
N5 C34 H34A 109.5 . . ?
N5 C34 H34B 109.5 . . ?
N5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.2(5) . . ?
C11 C12 H12 119.9 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.4(4) . . ?
C22 C21 H21 119.3 . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(5) . . ?
C29 C28 H28 119.4 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.8(5) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(5) . . ?
C30 C29 H29 120.0 . . ?
C31 C30 H30 120.4 . . ?
C29 C30 C31 119.2(5) . . ?
C29 C30 H30 120.4 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

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
O2 C24 C18 C19 -134.2(4) . . . . ?
O2 C24 C18 C23 47.4(6) . . . . ?
O2 C24 C25 N5 -109.1(4) . . . . ?
O2 C24 C25 N4 136.1(3) . . . . ?
O2 C24 C25 C26 10.6(5) . . . . ?
O1 C14 C7 N3 -130.8(3) . . . . ?
O1 C14 C7 N1 113.3(3) . . . . ?
O1 C14 C7 C8 -11.0(5) . . . . ?
O1 C14 C1 C6 -118.6(4) . . . . ?
O1 C14 C1 C2 60.0(6) . . . . ?
N6 C24 C18 C19 100.9(4) . . . . ?
N6 C24 C18 C23 -77.5(6) . . . . ?
N6 C24 C25 N5 9.7(4) . . . . ?
N6 C24 C25 N4 -105.1(3) . . . . ?
N6 C24 C25 C26 129.4(3) . . . . ?
N5 C25 C26 C27 -146.3(4) . . . . ?
N5 C25 C26 C31 35.6(5) . . . . ?
N2 C14 C7 N3 -14.6(4) . . . . ?
N2 C14 C7 N1 -130.6(3) . . . . ?
N2 C14 C7 C8 105.1(4) . . . . ?
N2 C14 C1 C6 116.7(4) . . . . ?
N2 C14 C1 C2 -64.6(6) . . . . ?
N4 C25 C26 C27 -19.6(6) . . . . ?
N4 C25 C26 C31 162.2(4) . . . . ?
N4 C19 C20 C21 -179.1(5) . . . . ?
N3 C7 C8 C9 23.9(6) . . . . ?
N3 C7 C8 C13 -158.9(4) . . . . ?
N1 C7 C8 C9 150.5(4) . . . . ?
N1 C7 C8 C13 -32.3(5) . . . . ?
N1 C6 C1 C14 1.8(5) . . . . ?
N1 C6 C1 C2 -177.0(4) . . . . ?
N1 C6 C5 C4 177.3(4) . . . . ?
C14 N2 C15 S2 176.1(3) . . . . ?
C14 N2 C15 N3 -4.6(5) . . . . ?
C14 C7 C8 C9 -89.4(5) . . . . ?
C14 C7 C8 C13 87.8(5) . . . . ?
C14 C1 C2 C3 -178.9(4) . . . . ?
C24 N6 C33 S1 -176.8(3) . . . . ?
C24 N6 C33 N5 3.8(5) . . . . ?
C24 C18 C19 N4 0.7(5) . . . . ?
C24 C18 C19 C20 -178.4(4) . . . . ?
C24 C18 C23 C22 177.6(4) . . . . ?
C24 C25 C26 C27 99.6(4) . . . . ?
C24 C25 C26 C31 -78.6(5) . . . . ?
C15 N2 C14 O1 133.6(3) . . . . ?
C15 N2 C14 C7 12.6(4) . . . . ?
C15 N2 C14 C1 -98.2(4) . . . . ?
C15 N3 C7 N1 124.2(4) . . . . ?
C15 N3 C7 C14 13.7(4) . . . . ?
C15 N3 C7 C8 -108.9(4) . . . . ?
C7 N3 C15 S2 172.6(3) . . . . ?
C7 N3 C15 N2 -6.7(5) . . . . ?
C7 N1 C6 C1 -9.9(5) . . . . ?
C7 N1 C6 C5 172.1(4) . . . . ?
C7 C14 C1 C6 6.2(4) . . . . ?
C7 C14 C1 C2 -175.2(4) . . . . ?
C7 C8 C9 C10 179.5(4) . . . . ?
C7 C8 C13 C12 -179.1(4) . . . . ?
C6 N1 C7 N3 -94.4(4) . . . . ?
C6 N1 C7 C14 13.2(4) . . . . ?
C6 N1 C7 C8 139.3(4) . . . . ?
C6 C1 C2 C3 -0.4(6) . . . . ?
C6 C5 C4 C3 -0.8(7) . . . . ?
C8 C9 C10 C11 -1.3(8) . . . . ?
C8 C13 C12 C11 0.5(8) . . . . ?
C1 C14 C7 N3 104.5(3) . . . . ?
C1 C14 C7 N1 -11.4(4) . . . . ?
C1 C14 C7 C8 -135.8(4) . . . . ?
C1 C6 C5 C4 -0.5(6) . . . . ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C18 C24 C25 N5 127.6(3) . . . . ?
C18 C24 C25 N4 12.8(4) . . . . ?
C18 C24 C25 C26 -112.7(4) . . . . ?
C18 C19 C20 C21 -0.2(7) . . . . ?
C18 C23 C22 C21 1.1(8) . . . . ?
C33 N6 C24 O2 114.3(4) . . . . ?
C33 N6 C24 C18 -119.5(4) . . . . ?
C33 N6 C24 C25 -8.7(4) . . . . ?
C33 N5 C25 N4 99.9(4) . . . . ?
C33 N5 C25 C24 -8.7(4) . . . . ?
C33 N5 C25 C26 -131.4(4) . . . . ?
C25 N5 C33 S1 -175.7(3) . . . . ?
C25 N5 C33 N6 3.8(5) . . . . ?
C25 N4 C19 C18 8.6(5) . . . . ?
C25 N4 C19 C20 -172.5(4) . . . . ?
C25 C24 C18 C19 -8.6(4) . . . . ?
C25 C24 C18 C23 172.9(4) . . . . ?
C25 C26 C27 C28 -179.8(4) . . . . ?
C25 C26 C31 C30 179.5(5) . . . . ?
C26 C27 C28 C29 1.9(8) . . . . ?
C26 C31 C30 C29 -1.2(8) . . . . ?
C19 N4 C25 N5 -120.6(4) . . . . ?
C19 N4 C25 C24 -13.1(4) . . . . ?
C19 N4 C25 C26 112.8(4) . . . . ?
C19 C18 C23 C22 -0.6(7) . . . . ?
C19 C20 C21 C22 0.7(8) . . . . ?
C9 C8 C13 C12 -1.8(7) . . . . ?
C9 C10 C11 C12 -0.1(9) . . . . ?
C32 N6 C24 O2 -57.7(5) . . . . ?
C32 N6 C24 C18 68.5(4) . . . . ?
C32 N6 C24 C25 179.3(3) . . . . ?
C32 N6 C33 S1 -5.2(6) . . . . ?
C32 N6 C33 N5 175.4(3) . . . . ?
C23 C18 C19 N4 179.3(4) . . . . ?
C23 C18 C19 C20 0.2(7) . . . . ?
C23 C22 C21 C20 -1.1(8) . . . . ?
C13 C8 C9 C10 2.2(7) . . . . ?
C13 C12 C11 C10 0.4(9) . . . . ?
C5 C6 C1 C14 179.9(4) . . . . ?
C5 C6 C1 C2 1.1(6) . . . . ?
C5 C4 C3 C2 1.5(8) . . . . ?
C27 C26 C31 C30 1.2(7) . . . . ?
C27 C28 C29 C30 -1.9(9) . . . . ?
C31 C26 C27 C28 -1.6(7) . . . . ?
C34 N5 C33 S1 -7.5(6) . . . . ?
C34 N5 C33 N6 172.0(4) . . . . ?
C34 N5 C25 N4 -68.6(5) . . . . ?
C34 N5 C25 C24 -177.2(4) . . . . ?
C34 N5 C25 C26 60.1(5) . . . . ?
C28 C29 C30 C31 1.6(8) . . . . ?
C17 N3 C15 S2 -1.4(6) . . . . ?
C17 N3 C15 N2 179.3(4) . . . . ?
C17 N3 C7 N1 -61.5(5) . . . . ?
C17 N3 C7 C14 -172.0(4) . . . . ?
C17 N3 C7 C8 65.4(5) . . . . ?
C16 N2 C14 O1 -56.0(5) . . . . ?
C16 N2 C14 C7 -176.9(4) . . . . ?
C16 N2 C14 C1 72.2(5) . . . . ?
C16 N2 C15 S2 5.7(6) . . . . ?
C16 N2 C15 N3 -175.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.399
_oxdiff_exptl_absorpt_empirical_full_min 0.673
