# 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_if219_rt_asreceived
_database_code_depnum_ccdc_archive 'CCDC 2014852'
loop_
_audit_author_name
_audit_author_address
'Gediminas Kreiza'
;Vilnius University, Institute of Photonics and Nanotechnology
Lithuania
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2021-01-03 downloaded from the CCDC.
;
_audit_creation_date             2020-07-08
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/3
_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         'C35 H32 N4 S'
_chemical_formula_sum            'C35 H32 N4 S'
_chemical_formula_weight         540.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C35 H32 N4 S'
_chemical_oxdiff_usercomment     'Crystal selected from powder as received'
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/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                   13.04940(10)
_cell_length_b                   13.43760(10)
_cell_length_c                   16.84160(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.4340(10)
_cell_angle_gamma                90
_cell_volume                     2934.62(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16663
_cell_measurement_temperature    299.3(4)
_cell_measurement_theta_max      76.5480
_cell_measurement_theta_min      2.6580
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.680
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.394
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144.000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0841
-1 -1 0 0.0871
1 1 0 0.0965
1 0 1 0.0187
-1 0 -1 0.0229
0 1 -11 0.1449
0 7 -6 0.0900
-7 5 -1 0.0799
1 6 7 0.0720
5 -2 8 0.0346
6 0 7 0.0102
-2 -8 5 0.0982

_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.041
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
-0.0007 -0.9986 -1.0013 -0.0747 -0.1254 -0.0179
-0.9999 -0.9993 -0.0016 -0.0517 -0.1010 0.1199
0.9999 0.9993 0.0016 0.0517 0.1010 -0.1199
0.9996 -0.0009 0.9991 0.1441 0.0008 -0.0650
-0.9996 0.0009 -0.9991 -0.1441 -0.0008 0.0650
0.3044 1.4691 -10.7462 -0.8929 0.0257 -0.4494
0.0474 7.0075 -6.4760 -0.6018 0.7077 -0.3702
-6.6052 5.1656 -1.2497 -0.5519 0.6445 0.5292
1.0812 6.3286 7.1872 0.6089 0.7925 0.0351
4.7662 -2.4333 7.7662 0.9602 -0.2319 -0.1558
6.0544 -0.3584 6.7106 0.9313 -0.0264 -0.3633
-2.4931 -7.5426 4.7815 0.3167 -0.7608 0.5665

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23287
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.795
_diffrn_reflns_theta_min         4.072
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.3(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9704
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  15.00   0.50    2.00    --   47.20 -19.00  30.00   80
  2  ω    -18.00  12.00   0.50    2.00    --   47.20 -19.00 -30.00   60
  3  ω     44.00  89.00   0.50    2.00    --   47.20-115.00  49.00   90
  4  ω     61.00 102.00   0.50    8.00    --  105.86-115.00  49.00   82
  5  ω     34.00 106.00   0.50    8.00    --  105.86 -94.00  60.00  144
  6  ω     37.00  73.00   0.50    8.00    --  105.86 -61.00  90.00   72
  7  ω     51.00 137.00   0.50    8.00    --  105.86-166.00 -96.00  172
  8  ω     38.00  66.00   0.50    8.00    --  105.86 -61.00-120.00   56
  9  ω     93.00 178.00   0.50    8.00    --  105.86  30.00-120.00  170
 10  ω     76.00 101.00   0.50    8.00    --  105.86 166.00 -74.00   50
 11  ω     47.00  75.00   0.50    2.00    --   47.20 166.00 -74.00   56
 12  ω     80.00 152.00   0.50    8.00    --  105.86 115.00 139.00  144
 13  ω    -19.00  14.00   0.50    2.00    --   47.20 -19.00-150.00   66
 14  ω    -26.00  15.00   0.50    2.00    --   47.20 -19.00-180.00   82
 15  ω    -76.00 -51.00   0.50    2.00    --  -47.20-166.00 -96.00   50
 16  ω   -136.00-109.00   0.50    8.00    -- -105.86 -45.00 -30.00   54
 17  ω   -153.00-128.00   0.50    8.00    -- -105.86-115.00  49.00   50
 18  ω   -168.00 -87.00   0.50    8.00    -- -105.86 -77.00   0.00  162
 19  ω   -119.00 -74.00   0.50    2.00    --  -47.20-125.00 120.00   90
 20  ω    -26.00  16.00   0.50    2.00    --   47.20 -19.00 120.00   84
 21  ω    -88.00 -43.00   0.50    2.00    --  -47.20 115.00 139.00   90
 22  ω    -58.00 -33.00   0.50    8.00    -- -105.86  61.00  90.00   50
 23  ω    -61.00 -35.00   0.50    8.00    -- -105.86  61.00 120.00   52
 24  ω    -71.00 -33.00   0.50    8.00    -- -105.86  61.00 150.00   76
 25  ω   -104.00 -70.00   0.50    8.00    -- -105.86 125.00  60.00   68
 26  ω    -72.00 -33.00   0.50    8.00    -- -105.86  61.00 -30.00   78
 27  ω   -100.00 -75.00   0.50    2.00    --  -47.20 166.00 -74.00   50
 28  ω   -171.00-146.00   0.50    8.00    -- -105.86 -45.00 -30.00   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      0.0606560000
_diffrn_orient_matrix_UB_12      -0.0090577000
_diffrn_orient_matrix_UB_13      0.0835737000
_diffrn_orient_matrix_UB_21      -0.0117585000
_diffrn_orient_matrix_UB_22      0.1128028000
_diffrn_orient_matrix_UB_23      0.0127002000
_diffrn_orient_matrix_UB_31      -0.1014622000
_diffrn_orient_matrix_UB_32      -0.0184784000
_diffrn_orient_matrix_UB_33      0.0364225000
_diffrn_oxdiff_digest_frames     
;
01d9004266d3b7371bbcd94e1e772fe22a02328eee5
;
_diffrn_oxdiff_digest_hkl        
;
0103aae384b63a060a2729cd79947cd7d8926e
;
_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                5466
_reflns_number_total             6007
_reflns_odcompleteness_completeness 100.00
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         6007
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.057
_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)+(0.0545P)²+0.4180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.0995
_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:
 C00C(H00C), C00I(H00I), C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C012(H012)
2.b Idealised Me refined as rotating group:
 C00Z(H00A,H00B,H00D), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F), C013(H01G,
 H01H,H01I), C014(H01J,H01K,H01L)
;
_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
S001 S 0.57439(2) 0.51376(2) 0.80135(2) 0.05123(10) Uani 1 1 d . . . . .
N002 N 0.31019(7) 0.37858(7) 0.59188(6) 0.0408(2) Uani 1 1 d . . . . .
N003 N 0.50041(7) 0.61022(7) 0.67544(6) 0.0406(2) Uani 1 1 d . . . . .
N004 N 0.43262(7) 0.44566(7) 0.68833(5) 0.0397(2) Uani 1 1 d . . . . .
N005 N 0.44108(7) 0.71314(7) 0.56836(6) 0.0423(2) Uani 1 1 d . . . . .
C006 C 0.43662(8) 0.62299(8) 0.60776(6) 0.0375(2) Uani 1 1 d . . . . .
C007 C 0.37110(7) 0.45871(8) 0.61912(6) 0.0369(2) Uani 1 1 d . . . . .
C008 C 0.24748(8) 0.38174(8) 0.51652(7) 0.0411(2) Uani 1 1 d . . . . .
C009 C 0.49138(8) 0.52291(8) 0.71137(6) 0.0384(2) Uani 1 1 d . . . . .
C00A C 0.28984(8) 0.29562(8) 0.64153(7) 0.0408(2) Uani 1 1 d . . . . .
C00B C 0.38316(8) 0.72779(8) 0.49191(7) 0.0413(2) Uani 1 1 d . . . . .
C00C C 0.36769(8) 0.54857(8) 0.57847(7) 0.0405(2) Uani 1 1 d . . . . .
H00C H 0.321125 0.558975 0.533260 0.049 Uiso 1 1 calc R . . . .
C00D C 0.18686(9) 0.26797(9) 0.64188(7) 0.0450(2) Uani 1 1 d . . . . .
C00E C 0.48369(9) 0.80280(8) 0.60495(7) 0.0444(2) Uani 1 1 d . . . . .
C00F C 0.14377(9) 0.35519(9) 0.51509(7) 0.0457(3) Uani 1 1 d . . . . .
C00G C 0.31865(9) 0.81027(9) 0.48179(7) 0.0463(3) Uani 1 1 d . . . . .
C00H C 0.42337(10) 0.88880(9) 0.59388(7) 0.0497(3) Uani 1 1 d . . . . .
C00I C 0.28985(10) 0.40421(9) 0.44701(7) 0.0489(3) Uani 1 1 d . . . . .
H00I H 0.359571 0.419665 0.449111 0.059 Uiso 1 1 calc R . . . .
C00J C 0.39509(10) 0.66386(9) 0.42904(7) 0.0491(3) Uani 1 1 d . . . . .
H00J H 0.441298 0.611064 0.436107 0.059 Uiso 1 1 calc R . . . .
C00K C 0.10374(9) 0.33092(10) 0.59450(8) 0.0519(3) Uani 1 1 d . . . . .
C00L C 0.36874(9) 0.24122(9) 0.68320(7) 0.0473(3) Uani 1 1 d . . . . .
H00L H 0.437185 0.259185 0.680973 0.057 Uiso 1 1 calc R . . . .
C00M C 0.58299(11) 0.80680(10) 0.64366(9) 0.0571(3) Uani 1 1 d . . . . .
H00M H 0.622589 0.749249 0.650422 0.069 Uiso 1 1 calc R . . . .
C00N C 0.16557(11) 0.18470(11) 0.68630(8) 0.0574(3) Uani 1 1 d . . . . .
H00N H 0.097565 0.164310 0.686959 0.069 Uiso 1 1 calc R . . . .
C00O C 0.31320(11) 0.87934(10) 0.55313(8) 0.0554(3) Uani 1 1 d . . . . .
C00P C 0.34468(11) 0.15997(10) 0.72813(8) 0.0552(3) Uani 1 1 d . . . . .
H00P H 0.396993 0.124319 0.757535 0.066 Uiso 1 1 calc R . . . .
C00Q C 0.08470(10) 0.35251(11) 0.44077(9) 0.0592(3) Uani 1 1 d . . . . .
H00Q H 0.015836 0.333530 0.437707 0.071 Uiso 1 1 calc R . . . .
C00R C 0.26384(11) 0.82453(11) 0.40716(8) 0.0601(3) Uani 1 1 d . . . . .
H00R H 0.220544 0.879392 0.398748 0.072 Uiso 1 1 calc R . . . .
C00S C 0.22888(12) 0.40376(11) 0.37447(8) 0.0589(3) Uani 1 1 d . . . . .
H00S H 0.256685 0.421045 0.327886 0.071 Uiso 1 1 calc R . . . .
C00T C 0.33820(11) 0.67880(11) 0.35596(8) 0.0591(3) Uani 1 1 d . . . . .
H00T H 0.344337 0.634881 0.314076 0.071 Uiso 1 1 calc R . . . .
C00U C 0.27231(12) 0.75884(12) 0.34513(8) 0.0649(4) Uani 1 1 d . . . . .
H00U H 0.233459 0.768711 0.296012 0.078 Uiso 1 1 calc R . . . .
C00V C 0.24358(12) 0.13192(11) 0.72932(9) 0.0610(3) Uani 1 1 d . . . . .
H00V H 0.227739 0.077052 0.759318 0.073 Uiso 1 1 calc R . . . .
C00W C 0.62304(13) 0.89725(12) 0.67231(10) 0.0699(4) Uani 1 1 d . . . . .
H00W H 0.689029 0.899991 0.699548 0.084 Uiso 1 1 calc R . . . .
C00X C 0.46797(14) 0.97851(10) 0.62137(9) 0.0658(4) Uani 1 1 d . . . . .
H00X H 0.430458 1.037134 0.612870 0.079 Uiso 1 1 calc R . . . .
C00Y C 0.12641(12) 0.37745(12) 0.37174(9) 0.0654(4) Uani 1 1 d . . . . .
H00Y H 0.085133 0.376516 0.323002 0.078 Uiso 1 1 calc R . . . .
C00Z C 0.24586(12) 0.82971(14) 0.61157(10) 0.0732(4) Uani 1 1 d . . . . .
H00A H 0.177356 0.820068 0.585419 0.110 Uiso 1 1 calc GR . . . .
H00B H 0.243254 0.871687 0.657428 0.110 Uiso 1 1 calc GR . . . .
H00D H 0.275053 0.766495 0.628239 0.110 Uiso 1 1 calc GR . . . .
C010 C 0.09089(13) 0.42881(13) 0.64054(11) 0.0722(4) Uani 1 1 d . . . . .
H01A H 0.070873 0.413825 0.692358 0.108 Uiso 1 1 calc GR . . . .
H01B H 0.038718 0.469036 0.611393 0.108 Uiso 1 1 calc GR . . . .
H01C H 0.155090 0.464386 0.646448 0.108 Uiso 1 1 calc GR . . . .
C011 C 0.54247(14) 0.39468(13) 0.84016(10) 0.0755(5) Uani 1 1 d . . . . .
H01D H 0.551242 0.344039 0.801290 0.113 Uiso 1 1 calc GR . . . .
H01E H 0.472086 0.395222 0.851709 0.113 Uiso 1 1 calc GR . . . .
H01F H 0.587028 0.381100 0.888248 0.113 Uiso 1 1 calc GR . . . .
C012 C 0.56586(15) 0.98233(11) 0.66063(10) 0.0731(4) Uani 1 1 d . . . . .
H012 H 0.593374 1.042884 0.679343 0.088 Uiso 1 1 calc R . . . .
C013 C -0.00087(11) 0.27745(16) 0.58322(12) 0.0816(5) Uani 1 1 d . . . . .
H01G H 0.005696 0.216476 0.554517 0.122 Uiso 1 1 calc GR . . . .
H01H H -0.050948 0.319422 0.553550 0.122 Uiso 1 1 calc GR . . . .
H01I H -0.022775 0.263019 0.634537 0.122 Uiso 1 1 calc GR . . . .
C014 C 0.26599(17) 0.98049(13) 0.52755(11) 0.0853(5) Uani 1 1 d . . . . .
H01J H 0.306990 1.011708 0.490715 0.128 Uiso 1 1 calc GR . . . .
H01K H 0.264374 1.022105 0.573727 0.128 Uiso 1 1 calc GR . . . .
H01L H 0.197061 0.970947 0.502214 0.128 Uiso 1 1 calc GR . . . .


_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
S001 C009 1.7655(11) . ?
S001 C011 1.7950(16) . ?
N002 C007 1.3856(13) . ?
N002 C008 1.4316(14) . ?
N002 C00A 1.4361(14) . ?
N003 C006 1.3449(13) . ?
N003 C009 1.3315(14) . ?
N004 C007 1.3505(13) . ?
N004 C009 1.3226(14) . ?
N005 C006 1.3856(14) . ?
N005 C00B 1.4317(14) . ?
N005 C00E 1.4366(14) . ?
C006 C00C 1.3975(15) . ?
C007 C00C 1.3864(15) . ?
C008 C00F 1.3971(16) . ?
C008 C00I 1.3829(17) . ?
C00A C00D 1.3949(16) . ?
C00A C00L 1.3875(16) . ?
C00B C00G 1.3906(16) . ?
C00B C00J 1.3859(17) . ?
C00C H00C 0.9300 . ?
C00D C00K 1.5279(18) . ?
C00D C00N 1.3912(18) . ?
C00E C00H 1.3989(17) . ?
C00E C00M 1.3848(18) . ?
C00F C00K 1.5246(18) . ?
C00F C00Q 1.3950(17) . ?
C00G C00O 1.5261(18) . ?
C00G C00R 1.3880(17) . ?
C00H C00O 1.5274(19) . ?
C00H C00X 1.3950(19) . ?
C00I H00I 0.9300 . ?
C00I C00S 1.3812(18) . ?
C00J H00J 0.9300 . ?
C00J C00T 1.3790(18) . ?
C00K C010 1.546(2) . ?
C00K C013 1.5355(18) . ?
C00L H00L 0.9300 . ?
C00L C00P 1.3843(18) . ?
C00M H00M 0.9300 . ?
C00M C00W 1.3880(19) . ?
C00N H00N 0.9300 . ?
C00N C00V 1.378(2) . ?
C00O C00Z 1.543(2) . ?
C00O C014 1.5339(19) . ?
C00P H00P 0.9300 . ?
C00P C00V 1.374(2) . ?
C00Q H00Q 0.9300 . ?
C00Q C00Y 1.379(2) . ?
C00R H00R 0.9300 . ?
C00R C00U 1.382(2) . ?
C00S H00S 0.9300 . ?
C00S C00Y 1.379(2) . ?
C00T H00T 0.9300 . ?
C00T C00U 1.376(2) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C012 1.367(2) . ?
C00X H00X 0.9300 . ?
C00X C012 1.372(2) . ?
C00Y H00Y 0.9300 . ?
C00Z H00A 0.9600 . ?
C00Z H00B 0.9600 . ?
C00Z H00D 0.9600 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?
C012 H012 0.9300 . ?
C013 H01G 0.9600 . ?
C013 H01H 0.9600 . ?
C013 H01I 0.9600 . ?
C014 H01J 0.9600 . ?
C014 H01K 0.9600 . ?
C014 H01L 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
C009 S001 C011 103.27(6) . . ?
C007 N002 C008 121.35(9) . . ?
C007 N002 C00A 123.16(9) . . ?
C008 N002 C00A 114.49(8) . . ?
C009 N003 C006 114.81(9) . . ?
C009 N004 C007 114.86(9) . . ?
C006 N005 C00B 120.31(9) . . ?
C006 N005 C00E 124.25(9) . . ?
C00B N005 C00E 114.23(9) . . ?
N003 C006 N005 117.53(9) . . ?
N003 C006 C00C 121.38(10) . . ?
N005 C006 C00C 121.09(10) . . ?
N002 C007 C00C 121.86(10) . . ?
N004 C007 N002 116.64(9) . . ?
N004 C007 C00C 121.49(9) . . ?
C00F C008 N002 117.65(10) . . ?
C00I C008 N002 120.92(10) . . ?
C00I C008 C00F 121.31(11) . . ?
N003 C009 S001 111.99(8) . . ?
N004 C009 S001 118.49(8) . . ?
N004 C009 N003 129.50(10) . . ?
C00D C00A N002 116.77(10) . . ?
C00L C00A N002 121.89(10) . . ?
C00L C00A C00D 121.21(11) . . ?
C00G C00B N005 118.11(10) . . ?
C00J C00B N005 120.57(10) . . ?
C00J C00B C00G 121.25(11) . . ?
C006 C00C H00C 121.1 . . ?
C007 C00C C006 117.72(10) . . ?
C007 C00C H00C 121.1 . . ?
C00A C00D C00K 118.57(10) . . ?
C00N C00D C00A 117.84(12) . . ?
C00N C00D C00K 123.59(11) . . ?
C00H C00E N005 116.78(10) . . ?
C00M C00E N005 122.09(11) . . ?
C00M C00E C00H 120.90(11) . . ?
C008 C00F C00K 117.77(10) . . ?
C00Q C00F C008 117.31(12) . . ?
C00Q C00F C00K 124.92(11) . . ?
C00B C00G C00O 117.99(10) . . ?
C00R C00G C00B 117.67(12) . . ?
C00R C00G C00O 124.34(11) . . ?
C00E C00H C00O 118.58(11) . . ?
C00X C00H C00E 117.52(13) . . ?
C00X C00H C00O 123.90(12) . . ?
C008 C00I H00I 119.9 . . ?
C00S C00I C008 120.16(12) . . ?
C00S C00I H00I 119.9 . . ?
C00B C00J H00J 120.1 . . ?
C00T C00J C00B 119.76(12) . . ?
C00T C00J H00J 120.1 . . ?
C00D C00K C010 108.65(11) . . ?
C00D C00K C013 112.01(12) . . ?
C00F C00K C00D 106.48(9) . . ?
C00F C00K C010 108.97(11) . . ?
C00F C00K C013 112.26(12) . . ?
C013 C00K C010 108.38(13) . . ?
C00A C00L H00L 120.3 . . ?
C00P C00L C00A 119.41(11) . . ?
C00P C00L H00L 120.3 . . ?
C00E C00M H00M 120.2 . . ?
C00E C00M C00W 119.58(13) . . ?
C00W C00M H00M 120.2 . . ?
C00D C00N H00N 119.5 . . ?
C00V C00N C00D 121.09(12) . . ?
C00V C00N H00N 119.5 . . ?
C00G C00O C00H 106.24(10) . . ?
C00G C00O C00Z 108.64(12) . . ?
C00G C00O C014 111.75(11) . . ?
C00H C00O C00Z 108.91(11) . . ?
C00H C00O C014 112.37(13) . . ?
C014 C00O C00Z 108.82(13) . . ?
C00L C00P H00P 120.0 . . ?
C00V C00P C00L 120.08(12) . . ?
C00V C00P H00P 120.0 . . ?
C00F C00Q H00Q 119.3 . . ?
C00Y C00Q C00F 121.30(12) . . ?
C00Y C00Q H00Q 119.3 . . ?
C00G C00R H00R 119.3 . . ?
C00U C00R C00G 121.32(13) . . ?
C00U C00R H00R 119.3 . . ?
C00I C00S H00S 120.3 . . ?
C00Y C00S C00I 119.40(13) . . ?
C00Y C00S H00S 120.3 . . ?
C00J C00T H00T 120.1 . . ?
C00U C00T C00J 119.87(13) . . ?
C00U C00T H00T 120.1 . . ?
C00R C00U H00U 120.0 . . ?
C00T C00U C00R 120.05(12) . . ?
C00T C00U H00U 120.0 . . ?
C00N C00V H00V 119.8 . . ?
C00P C00V C00N 120.33(12) . . ?
C00P C00V H00V 119.8 . . ?
C00M C00W H00W 119.9 . . ?
C012 C00W C00M 120.27(14) . . ?
C012 C00W H00W 119.9 . . ?
C00H C00X H00X 119.2 . . ?
C012 C00X C00H 121.57(14) . . ?
C012 C00X H00X 119.2 . . ?
C00Q C00Y H00Y 119.8 . . ?
C00S C00Y C00Q 120.47(12) . . ?
C00S C00Y H00Y 119.8 . . ?
C00O C00Z H00A 109.5 . . ?
C00O C00Z H00B 109.5 . . ?
C00O C00Z H00D 109.5 . . ?
H00A C00Z H00B 109.5 . . ?
H00A C00Z H00D 109.5 . . ?
H00B C00Z H00D 109.5 . . ?
C00K C010 H01A 109.5 . . ?
C00K C010 H01B 109.5 . . ?
C00K C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
S001 C011 H01D 109.5 . . ?
S001 C011 H01E 109.5 . . ?
S001 C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C00W C012 C00X 120.11(13) . . ?
C00W C012 H012 119.9 . . ?
C00X C012 H012 119.9 . . ?
C00K C013 H01G 109.5 . . ?
C00K C013 H01H 109.5 . . ?
C00K C013 H01I 109.5 . . ?
H01G C013 H01H 109.5 . . ?
H01G C013 H01I 109.5 . . ?
H01H C013 H01I 109.5 . . ?
C00O C014 H01J 109.5 . . ?
C00O C014 H01K 109.5 . . ?
C00O C014 H01L 109.5 . . ?
H01J C014 H01K 109.5 . . ?
H01J C014 H01L 109.5 . . ?
H01K C014 H01L 109.5 . . ?

_olex2_exptl_crystal_mounting_method 'glass fiber, glue'
_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 1.096
_oxdiff_exptl_absorpt_empirical_full_min 0.899
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
