# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_if190_rt_glassfiber
_database_code_depnum_ccdc_archive 'CCDC 2010667'
loop_
_audit_author_name
_audit_author_address
'Gediminas Kreiza'
;Vilnius University, Institute of Photonics and Nanotechnology
Lithuania
;
_audit_update_record             
;
2020-06-18 deposited with the CCDC.	2021-01-03 downloaded from the CCDC.
;
_audit_creation_date             2020-06-18
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
10-[6-(9,9-dimethylacridin-10-yl)-5-methyl-2-methylsulfanyl-pyrimidin-4-yl]-9,9-dimethyl-acridine
_chemical_formula_moiety         'C36 H34 N4 S'
_chemical_formula_sum            'C36 H34 N4 S'
_chemical_formula_weight         554.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C148 H136 N12 S4 '
_chemical_oxdiff_usercomment     'Plate ethanol water'
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      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                   14.2141(4)
_cell_length_b                   7.8884(2)
_cell_length_c                   26.2186(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.064(3)
_cell_angle_gamma                90
_cell_volume                     2903.09(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3818
_cell_measurement_temperature    298.3(3)
_cell_measurement_theta_max      75.0160
_cell_measurement_theta_min      3.1390
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.577
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.358
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 0 1 0.0047
9 0 -1 0.0047
0 -2 1 0.1974
-1 5 6 0.2632
-2 0 17 0.0258
2 0 -17 0.0524

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol and water'
_exptl_crystal_size_max          0.503
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.009
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-9.1706 -0.0435 0.8247 -0.3808 0.9207 0.0857
9.1706 0.0435 -0.8247 0.3808 -0.9207 -0.0857
0.0006 -2.0013 0.9969 -0.1561 -0.1004 0.3490
-0.7576 4.8114 5.8084 0.7328 0.3950 -0.5540
-2.2483 -0.0183 16.9499 0.7055 0.3846 0.5952
2.2415 0.4267 -16.8908 -0.6614 -0.3610 -0.6574

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19637
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.988
_diffrn_reflns_theta_min         3.148
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298.3(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9652
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  21.00   0.50    2.00    --  -47.45  48.00 102.00  148
  2  ω     40.00  98.00   0.50    2.00    --   47.45  48.00 102.00  116
  3  ω     78.00 120.00   0.50    2.00    --   47.45 125.00   0.00   84
  4  ω     90.00 118.00   0.50    2.00    --   47.45 125.00 -30.00   56
  5  ω     92.00 165.00   0.50    8.00    --  105.86  48.00 102.00  146
  6  ω    132.00 174.00   0.50    8.00    --  105.86  45.00  30.00   84
  7  ω    108.00 177.00   0.50    8.00    --  105.86  61.00   0.00  138
  8  ω    100.00 127.00   0.50    8.00    --  105.86  45.00  30.00   54
  9  ω     42.00  68.00   0.50    8.00    --  105.86 -61.00   0.00   52
 10  ω     36.00  64.00   0.50    8.00    --  105.86 -61.00 -60.00   56
 11  ω     36.00  74.00   0.50    8.00    --  105.86 -61.00 -90.00   76
 12  ω     37.00  62.00   0.50    8.00    --  105.86 -61.00-150.00   50
 13  ω     34.00  70.00   0.50    8.00    --  105.86 -61.00-120.00   72
 14  ω     62.00 106.00   0.50    8.00    --  105.86-125.00 -30.00   88
 15  ω     34.00  66.00   0.50    8.00    --  105.86 -61.00 -30.00   64
 16  ω     36.00  73.00   0.50    8.00    --  105.86 -61.00  30.00   74
 17  ω    -24.00  51.00   0.50    2.00    --   47.45 -48.00 -45.00  150
 18  ω   -106.00 -41.00   0.50    2.00    --  -47.45 -48.00 -45.00  130
 19  ω    -66.00 -39.00   0.50    8.00    -- -105.86  61.00 -60.00   54
 20  ω    -69.00 -35.00   0.50    8.00    -- -105.86  61.00-120.00   68
 21  ω    -69.00 -35.00   0.50    8.00    -- -105.86  61.00-150.00   68
 22  ω   -118.00 -93.00   0.50    8.00    -- -105.86 -45.00-120.00   50
 23  ω   -159.00-134.00   0.50    8.00    -- -105.86 -48.00 -45.00   50
 24  ω   -172.00-147.00   0.50    8.00    -- -105.86 -45.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0453358000
_diffrn_orient_matrix_UB_12      0.1018048000
_diffrn_orient_matrix_UB_13      0.0477470000
_diffrn_orient_matrix_UB_21      -0.0997988000
_diffrn_orient_matrix_UB_22      0.0548965000
_diffrn_orient_matrix_UB_23      0.0095144000
_diffrn_orient_matrix_UB_31      -0.0055260000
_diffrn_orient_matrix_UB_32      -0.1573263000
_diffrn_orient_matrix_UB_33      0.0342144000
_diffrn_oxdiff_digest_frames     
;
01efbebbc9200d909e828199ff96e8f12001978e21a
;
_diffrn_oxdiff_digest_hkl        
;
0145eb32ab0eac3c37bb17e6eaf2a3d17e1ebc
;
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3724
_reflns_number_total             5890
_reflns_odcompleteness_completeness 99.98
_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 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5890
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.034
_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)+(0.0650P)²+0.1560P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1330
_refine_ls_wR_factor_ref         0.1515
_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
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C34(H34), C13(H13), C10(H10), C11(H11), C6(H6), C4(H4), C33(H33),
 C12(H12), C5(H5), C23(H23), C31(H31), C26(H26), C32(H32), C24(H24), C25(H25)
2.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C38(H38A,H38B,
 H38C), C36(H36A,H36B,H36C), C35(H35A,H35B,H35C)
;
_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
S37 S 0.26058(5) 1.03394(8) 0.50202(3) 0.0597(2) Uani 1 1 d . . . . .
N16 N 0.23148(14) 0.7614(2) 0.55175(8) 0.0477(5) Uani 1 1 d . . . . .
N1 N 0.18522(13) 0.5118(2) 0.58970(8) 0.0449(4) Uani 1 1 d . . . . .
N18 N 0.39183(14) 0.8606(3) 0.56621(8) 0.0493(5) Uani 1 1 d . . . . .
N21 N 0.51029(14) 0.7302(3) 0.62498(8) 0.0516(5) Uani 1 1 d . . . . .
C15 C 0.25800(17) 0.6308(3) 0.58246(9) 0.0443(5) Uani 1 1 d . . . . .
C14 C 0.13706(16) 0.4222(3) 0.54586(9) 0.0431(5) Uani 1 1 d . . . . .
C2 C 0.13901(16) 0.5338(3) 0.63301(9) 0.0427(5) Uani 1 1 d . . . . .
C9 C 0.06692(17) 0.3052(3) 0.55370(10) 0.0466(5) Uani 1 1 d . . . . .
C17 C 0.30103(16) 0.8686(3) 0.54424(9) 0.0461(5) Uani 1 1 d . . . . .
C20 C 0.35017(17) 0.6068(3) 0.60847(10) 0.0471(5) Uani 1 1 d . . . . .
C30 C 0.57332(17) 0.6050(3) 0.61242(9) 0.0479(6) Uani 1 1 d . . . . .
C7 C 0.07109(17) 0.4141(3) 0.64234(9) 0.0459(5) Uani 1 1 d . . . . .
C22 C 0.54074(19) 0.8609(3) 0.66022(9) 0.0516(6) Uani 1 1 d . . . . .
C19 C 0.41454(16) 0.7317(3) 0.59897(9) 0.0468(5) Uani 1 1 d . . . . .
C3 C 0.15897(19) 0.6725(3) 0.66575(10) 0.0524(6) Uani 1 1 d . . . . .
H3 H 0.204369 0.751367 0.659442 0.063 Uiso 1 1 calc R U . . .
C29 C 0.66610(18) 0.5964(4) 0.63896(10) 0.0559(6) Uani 1 1 d . . . . .
C8 C 0.05522(18) 0.2568(3) 0.60864(11) 0.0524(6) Uani 1 1 d . . . . .
C34 C 0.54332(19) 0.4871(3) 0.57293(11) 0.0576(7) Uani 1 1 d . . . . .
H34 H 0.482973 0.497383 0.553457 0.069 Uiso 1 1 calc R U . . .
C13 C 0.1594(2) 0.4489(3) 0.49680(10) 0.0556(6) Uani 1 1 d . . . . .
H13 H 0.209078 0.521089 0.492114 0.067 Uiso 1 1 calc R U . . .
C27 C 0.6350(2) 0.8650(4) 0.68508(10) 0.0572(6) Uani 1 1 d . . . . .
C10 C 0.01395(19) 0.2300(3) 0.51035(12) 0.0597(7) Uani 1 1 d . . . . .
H10 H -0.035605 0.156747 0.514430 0.072 Uiso 1 1 calc R U . . .
C11 C 0.0339(2) 0.2624(4) 0.46149(11) 0.0644(8) Uani 1 1 d . . . . .
H11 H -0.002772 0.212469 0.432917 0.077 Uiso 1 1 calc R U . . .
C39 C 0.3761(2) 0.4591(4) 0.64378(11) 0.0623(7) Uani 1 1 d . . . . .
H39A H 0.326109 0.439381 0.663818 0.093 Uiso 1 1 calc R U . . .
H39B H 0.434353 0.483179 0.666487 0.093 Uiso 1 1 calc R U . . .
H39C H 0.384308 0.360027 0.623685 0.093 Uiso 1 1 calc R U . . .
C6 C 0.0243(2) 0.4420(4) 0.68453(11) 0.0610(7) Uani 1 1 d . . . . .
H6 H -0.022101 0.365285 0.691007 0.073 Uiso 1 1 calc R U . . .
C4 C 0.1120(2) 0.6938(4) 0.70750(11) 0.0644(7) Uani 1 1 d . . . . .
H4 H 0.126335 0.786293 0.729314 0.077 Uiso 1 1 calc R U . . .
C33 C 0.6014(2) 0.3582(4) 0.56280(13) 0.0681(8) Uani 1 1 d . . . . .
H33 H 0.579866 0.280452 0.536913 0.082 Uiso 1 1 calc R U . . .
C12 C 0.1071(2) 0.3673(4) 0.45499(11) 0.0640(8) Uani 1 1 d . . . . .
H12 H 0.122130 0.384281 0.422103 0.077 Uiso 1 1 calc R U . . .
C40 C 0.1344(2) 0.1278(3) 0.62800(12) 0.0657(8) Uani 1 1 d . . . . .
H40A H 0.129043 0.031788 0.605215 0.099 Uiso 1 1 calc R U . . .
H40B H 0.127918 0.091114 0.662182 0.099 Uiso 1 1 calc R U . . .
H40C H 0.195550 0.180157 0.628634 0.099 Uiso 1 1 calc R U . . .
C5 C 0.0443(2) 0.5796(4) 0.71703(11) 0.0670(8) Uani 1 1 d . . . . .
H5 H 0.012258 0.594425 0.745014 0.080 Uiso 1 1 calc R U . . .
C23 C 0.4765(2) 0.9822(4) 0.67232(12) 0.0694(8) Uani 1 1 d . . . . .
H23 H 0.412987 0.975128 0.656956 0.083 Uiso 1 1 calc R U . . .
C31 C 0.7226(2) 0.4628(4) 0.62729(13) 0.0729(8) Uani 1 1 d . . . . .
H31 H 0.784408 0.454259 0.645107 0.087 Uiso 1 1 calc R U . . .
C28 C 0.70705(19) 0.7310(4) 0.67839(11) 0.0676(8) Uani 1 1 d . . . . .
C41 C -0.0417(2) 0.1745(4) 0.61094(14) 0.0775(9) Uani 1 1 d . . . . .
H41A H -0.091510 0.254586 0.599751 0.116 Uiso 1 1 calc R U . . .
H41B H -0.044824 0.140242 0.645773 0.116 Uiso 1 1 calc R U . . .
H41C H -0.049425 0.077012 0.588748 0.116 Uiso 1 1 calc R U . . .
C26 C 0.6620(3) 1.0009(5) 0.71826(13) 0.0821(10) Uani 1 1 d . . . . .
H26 H 0.725258 1.008795 0.733957 0.099 Uiso 1 1 calc R U . . .
C32 C 0.6912(2) 0.3419(4) 0.59036(15) 0.0791(9) Uani 1 1 d . . . . .
H32 H 0.730031 0.251577 0.584371 0.095 Uiso 1 1 calc R U . . .
C24 C 0.5043(3) 1.1118(4) 0.70635(13) 0.0826(10) Uani 1 1 d . . . . .
H24 H 0.460269 1.190809 0.714270 0.099 Uiso 1 1 calc R U . . .
C38 C 0.3666(2) 1.1520(4) 0.49962(15) 0.0811(10) Uani 1 1 d . . . . .
H38A H 0.350970 1.255601 0.480980 0.122 Uiso 1 1 calc R U . . .
H38B H 0.409169 1.086380 0.482470 0.122 Uiso 1 1 calc R U . . .
H38C H 0.396904 1.177746 0.534113 0.122 Uiso 1 1 calc R U . . .
C25 C 0.5993(3) 1.1230(5) 0.72867(14) 0.0911(11) Uani 1 1 d . . . . .
H25 H 0.620145 1.212781 0.750546 0.109 Uiso 1 1 calc R U . . .
C36 C 0.7942(3) 0.8172(6) 0.65932(18) 0.1128(16) Uani 1 1 d . . . . .
H36A H 0.841215 0.732862 0.655410 0.169 Uiso 1 1 calc R U . . .
H36B H 0.821251 0.900204 0.684134 0.169 Uiso 1 1 calc R U . . .
H36C H 0.773578 0.871404 0.626690 0.169 Uiso 1 1 calc R U . . .
C35 C 0.7409(4) 0.6472(6) 0.73020(14) 0.1203(18) Uani 1 1 d . . . . .
H35A H 0.689474 0.583677 0.740593 0.180 Uiso 1 1 calc R U . . .
H35B H 0.761541 0.732639 0.755571 0.180 Uiso 1 1 calc R U . . .
H35C H 0.792935 0.572320 0.727172 0.180 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
S37 C17 1.748(2) . ?
S37 C38 1.782(3) . ?
N16 C15 1.325(3) . ?
N16 C17 1.339(3) . ?
N1 C15 1.432(3) . ?
N1 C14 1.429(3) . ?
N1 C2 1.409(3) . ?
N18 C17 1.329(3) . ?
N18 C19 1.337(3) . ?
N21 C30 1.407(3) . ?
N21 C22 1.406(3) . ?
N21 C19 1.423(3) . ?
C15 C20 1.391(3) . ?
C14 C9 1.397(3) . ?
C14 C13 1.389(4) . ?
C2 C7 1.399(3) . ?
C2 C3 1.392(3) . ?
C9 C8 1.525(4) . ?
C9 C10 1.393(4) . ?
C20 C19 1.394(3) . ?
C20 C39 1.498(3) . ?
C30 C29 1.392(3) . ?
C30 C34 1.407(4) . ?
C7 C8 1.519(4) . ?
C7 C6 1.396(4) . ?
C22 C27 1.395(4) . ?
C22 C23 1.394(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(4) . ?
C29 C31 1.388(4) . ?
C29 C28 1.531(4) . ?
C8 C40 1.543(4) . ?
C8 C41 1.533(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.362(4) . ?
C13 H13 0.9300 . ?
C13 C12 1.383(4) . ?
C27 C28 1.502(4) . ?
C27 C26 1.396(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.362(4) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C5 1.381(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.370(4) . ?
C12 H12 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C5 H5 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.374(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(5) . ?
C28 C36 1.562(5) . ?
C28 C35 1.519(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C26 H26 0.9300 . ?
C26 C25 1.369(5) . ?
C32 H32 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.386(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C25 H25 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 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
C17 S37 C38 102.52(14) . . ?
C15 N16 C17 115.8(2) . . ?
C14 N1 C15 118.85(19) . . ?
C2 N1 C15 117.66(19) . . ?
C2 N1 C14 118.96(19) . . ?
C17 N18 C19 115.7(2) . . ?
C30 N21 C19 119.3(2) . . ?
C22 N21 C30 121.8(2) . . ?
C22 N21 C19 118.7(2) . . ?
N16 C15 N1 116.6(2) . . ?
N16 C15 C20 124.0(2) . . ?
C20 C15 N1 119.4(2) . . ?
C9 C14 N1 118.1(2) . . ?
C13 C14 N1 121.3(2) . . ?
C13 C14 C9 120.6(2) . . ?
C7 C2 N1 118.7(2) . . ?
C3 C2 N1 121.2(2) . . ?
C3 C2 C7 120.1(2) . . ?
C14 C9 C8 119.4(2) . . ?
C10 C9 C14 117.9(2) . . ?
C10 C9 C8 122.6(2) . . ?
N16 C17 S37 112.80(17) . . ?
N18 C17 S37 120.66(18) . . ?
N18 C17 N16 126.5(2) . . ?
C15 C20 C19 114.2(2) . . ?
C15 C20 C39 122.0(2) . . ?
C19 C20 C39 123.8(2) . . ?
C29 C30 N21 120.3(2) . . ?
C29 C30 C34 119.3(2) . . ?
C34 C30 N21 120.4(2) . . ?
C2 C7 C8 119.5(2) . . ?
C6 C7 C2 117.4(2) . . ?
C6 C7 C8 123.0(2) . . ?
C27 C22 N21 119.9(2) . . ?
C23 C22 N21 120.5(2) . . ?
C23 C22 C27 119.6(2) . . ?
N18 C19 N21 115.5(2) . . ?
N18 C19 C20 123.6(2) . . ?
C20 C19 N21 120.9(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
C30 C29 C28 122.2(2) . . ?
C31 C29 C30 117.5(3) . . ?
C31 C29 C28 120.2(2) . . ?
C9 C8 C40 107.1(2) . . ?
C9 C8 C41 112.1(2) . . ?
C7 C8 C9 108.46(19) . . ?
C7 C8 C40 108.3(2) . . ?
C7 C8 C41 112.0(2) . . ?
C41 C8 C40 108.7(2) . . ?
C30 C34 H34 119.5 . . ?
C33 C34 C30 120.9(3) . . ?
C33 C34 H34 119.5 . . ?
C14 C13 H13 120.3 . . ?
C12 C13 C14 119.4(3) . . ?
C12 C13 H13 120.3 . . ?
C22 C27 C28 123.5(2) . . ?
C22 C27 C26 117.3(3) . . ?
C26 C27 C28 119.2(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C20 C39 H39A 109.5 . . ?
C20 C39 H39B 109.5 . . ?
C20 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C7 C6 H6 118.8 . . ?
C5 C6 C7 122.4(3) . . ?
C5 C6 H6 118.8 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C34 C33 H33 119.7 . . ?
C34 C33 C32 120.7(3) . . ?
C32 C33 H33 119.7 . . ?
C13 C12 H12 119.7 . . ?
C11 C12 C13 120.7(3) . . ?
C11 C12 H12 119.7 . . ?
C8 C40 H40A 109.5 . . ?
C8 C40 H40B 109.5 . . ?
C8 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.1(3) . . ?
C4 C5 H5 120.4 . . ?
C22 C23 H23 119.1 . . ?
C24 C23 C22 121.8(3) . . ?
C24 C23 H23 119.1 . . ?
C29 C31 H31 118.5 . . ?
C32 C31 C29 122.9(3) . . ?
C32 C31 H31 118.5 . . ?
C29 C28 C36 108.8(3) . . ?
C27 C28 C29 111.9(2) . . ?
C27 C28 C36 108.7(3) . . ?
C27 C28 C35 109.1(3) . . ?
C35 C28 C29 109.6(3) . . ?
C35 C28 C36 108.7(3) . . ?
C8 C41 H41A 109.5 . . ?
C8 C41 H41B 109.5 . . ?
C8 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C27 C26 H26 118.6 . . ?
C25 C26 C27 122.7(3) . . ?
C25 C26 H26 118.6 . . ?
C33 C32 C31 118.5(3) . . ?
C33 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 118.9(3) . . ?
C25 C24 H24 120.5 . . ?
S37 C38 H38A 109.5 . . ?
S37 C38 H38B 109.5 . . ?
S37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C28 C36 H36A 109.5 . . ?
C28 C36 H36B 109.5 . . ?
C28 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C28 C35 H35A 109.5 . . ?
C28 C35 H35B 109.5 . . ?
C28 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
N16 C15 C20 C19 -1.1(4) . . . . ?
N16 C15 C20 C39 178.5(2) . . . . ?
N1 C15 C20 C19 -179.2(2) . . . . ?
N1 C15 C20 C39 0.4(4) . . . . ?
N1 C14 C9 C8 -9.6(3) . . . . ?
N1 C14 C9 C10 174.0(2) . . . . ?
N1 C14 C13 C12 -176.1(2) . . . . ?
N1 C2 C7 C8 5.3(3) . . . . ?
N1 C2 C7 C6 -178.0(2) . . . . ?
N1 C2 C3 C4 178.9(2) . . . . ?
N21 C30 C29 C31 175.5(3) . . . . ?
N21 C30 C29 C28 -6.5(4) . . . . ?
N21 C30 C34 C33 -175.4(3) . . . . ?
N21 C22 C27 C28 -3.0(4) . . . . ?
N21 C22 C27 C26 177.8(3) . . . . ?
N21 C22 C23 C24 -179.6(3) . . . . ?
C15 N16 C17 S37 178.45(18) . . . . ?
C15 N16 C17 N18 -3.3(4) . . . . ?
C15 N1 C14 C9 179.3(2) . . . . ?
C15 N1 C14 C13 -0.2(3) . . . . ?
C15 N1 C2 C7 -176.8(2) . . . . ?
C15 N1 C2 C3 4.1(3) . . . . ?
C15 C20 C19 N18 -2.6(4) . . . . ?
C15 C20 C19 N21 176.4(2) . . . . ?
C14 N1 C15 N16 61.4(3) . . . . ?
C14 N1 C15 C20 -120.3(2) . . . . ?
C14 N1 C2 C7 27.4(3) . . . . ?
C14 N1 C2 C3 -151.8(2) . . . . ?
C14 C9 C8 C7 37.8(3) . . . . ?
C14 C9 C8 C40 -78.9(3) . . . . ?
C14 C9 C8 C41 162.0(2) . . . . ?
C14 C9 C10 C11 3.7(4) . . . . ?
C14 C13 C12 C11 0.4(4) . . . . ?
C2 N1 C15 N16 -94.5(3) . . . . ?
C2 N1 C15 C20 83.8(3) . . . . ?
C2 N1 C14 C9 -25.1(3) . . . . ?
C2 N1 C14 C13 155.4(2) . . . . ?
C2 C7 C8 C9 -35.6(3) . . . . ?
C2 C7 C8 C40 80.3(3) . . . . ?
C2 C7 C8 C41 -159.8(2) . . . . ?
C2 C7 C6 C5 -1.3(4) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C9 C14 C13 C12 4.4(4) . . . . ?
C9 C10 C11 C12 1.0(4) . . . . ?
C17 N16 C15 N1 -178.1(2) . . . . ?
C17 N16 C15 C20 3.7(4) . . . . ?
C17 N18 C19 N21 -176.0(2) . . . . ?
C17 N18 C19 C20 3.1(4) . . . . ?
C30 N21 C22 C27 -2.3(4) . . . . ?
C30 N21 C22 C23 -179.3(3) . . . . ?
C30 N21 C19 N18 -110.1(3) . . . . ?
C30 N21 C19 C20 70.8(3) . . . . ?
C30 C29 C31 C32 1.1(5) . . . . ?
C30 C29 C28 C27 1.5(4) . . . . ?
C30 C29 C28 C36 -118.6(3) . . . . ?
C30 C29 C28 C35 122.7(3) . . . . ?
C30 C34 C33 C32 -1.1(5) . . . . ?
C7 C2 C3 C4 -0.3(4) . . . . ?
C7 C6 C5 C4 0.5(5) . . . . ?
C22 N21 C30 C29 7.0(4) . . . . ?
C22 N21 C30 C34 -173.0(2) . . . . ?
C22 N21 C19 N18 65.8(3) . . . . ?
C22 N21 C19 C20 -113.2(3) . . . . ?
C22 C27 C28 C29 3.3(4) . . . . ?
C22 C27 C28 C36 123.4(3) . . . . ?
C22 C27 C28 C35 -118.2(3) . . . . ?
C22 C27 C26 C25 3.0(5) . . . . ?
C22 C23 C24 C25 0.8(5) . . . . ?
C19 N18 C17 S37 178.13(19) . . . . ?
C19 N18 C17 N16 0.0(4) . . . . ?
C19 N21 C30 C29 -177.2(2) . . . . ?
C19 N21 C30 C34 2.8(4) . . . . ?
C19 N21 C22 C27 -178.1(2) . . . . ?
C19 N21 C22 C23 4.8(4) . . . . ?
C3 C2 C7 C8 -175.5(2) . . . . ?
C3 C2 C7 C6 1.2(3) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C29 C30 C34 C33 4.6(4) . . . . ?
C29 C31 C32 C33 2.4(6) . . . . ?
C8 C9 C10 C11 -172.5(2) . . . . ?
C8 C7 C6 C5 175.3(3) . . . . ?
C34 C30 C29 C31 -4.5(4) . . . . ?
C34 C30 C29 C28 173.5(3) . . . . ?
C34 C33 C32 C31 -2.4(5) . . . . ?
C13 C14 C9 C8 169.9(2) . . . . ?
C13 C14 C9 C10 -6.4(3) . . . . ?
C27 C22 C23 C24 3.4(5) . . . . ?
C27 C26 C25 C24 1.1(6) . . . . ?
C10 C9 C8 C7 -146.1(2) . . . . ?
C10 C9 C8 C40 97.3(3) . . . . ?
C10 C9 C8 C41 -21.9(3) . . . . ?
C10 C11 C12 C13 -3.1(4) . . . . ?
C39 C20 C19 N18 177.9(3) . . . . ?
C39 C20 C19 N21 -3.1(4) . . . . ?
C6 C7 C8 C9 147.9(2) . . . . ?
C6 C7 C8 C40 -96.3(3) . . . . ?
C6 C7 C8 C41 23.6(4) . . . . ?
C23 C22 C27 C28 174.1(3) . . . . ?
C23 C22 C27 C26 -5.1(4) . . . . ?
C23 C24 C25 C26 -3.0(6) . . . . ?
C31 C29 C28 C27 179.4(3) . . . . ?
C31 C29 C28 C36 59.3(4) . . . . ?
C31 C29 C28 C35 -59.4(4) . . . . ?
C28 C29 C31 C32 -176.9(3) . . . . ?
C28 C27 C26 C25 -176.3(3) . . . . ?
C26 C27 C28 C29 -177.6(3) . . . . ?
C26 C27 C28 C36 -57.4(4) . . . . ?
C26 C27 C28 C35 61.0(4) . . . . ?
C38 S37 C17 N16 -179.8(2) . . . . ?
C38 S37 C17 N18 1.8(3) . . . . ?


_olex2_exptl_crystal_mounting_method 'glass fiber/oil'
_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 1.334
_oxdiff_exptl_absorpt_empirical_full_min 0.799
