# 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_if229_rt_dmf
_database_code_depnum_ccdc_archive 'CCDC 2016478'
loop_
_audit_author_name
_audit_author_address
'Gediminas Kreiza'
;Vilnius University
Lithuania
;
_audit_update_record             
;
2020-07-15 deposited with the CCDC.	2021-01-03 downloaded from the CCDC.
;
_audit_creation_date             2020-07-13
_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-pyrimidin-4-yl]-9,9-dimethyl-acridine
_chemical_formula_moiety         'C35 H32 N4'
_chemical_formula_sum            'C35 H32 N4'
_chemical_formula_weight         508.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C35 H32 N4 '
_chemical_oxdiff_usercomment     'DMF slow evap_cut plate'
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'

_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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   16.9071(2)
_cell_length_b                   10.62330(10)
_cell_length_c                   16.1364(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.5970(10)
_cell_angle_gamma                90
_cell_volume                     2746.91(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5708
_cell_measurement_temperature    299.5(6)
_cell_measurement_theta_max      75.9790
_cell_measurement_theta_min      4.9890
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.708
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.366
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 7 -1 0.1496
-2 -7 0 0.1521
-10 0 -2 0.2622
2 0 9 0.0299
-2 -1 -9 0.0284
2 1 9 0.0284
-2 0 -9 0.0163
-2 1 -9 0.0231
2 -1 9 0.0315
-10 -2 5 0.3281
11 1 -2 0.2727
-11 0 5 0.3182

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dimethylformamide'
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.372
_exptl_crystal_size_min          0.046
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
-1.5233 6.7911 -0.5736 -0.9967 -0.0777 -0.0214
-1.5571 -6.8209 0.0777 0.9404 0.0744 0.3319
-9.7576 0.0280 -1.5768 -0.1960 -0.0118 0.9805
1.7762 -0.2107 9.2507 0.1052 0.8102 -0.5766
-1.6156 -0.9336 -9.2343 0.0606 -0.8031 0.5928
1.6156 0.9336 9.2343 -0.0606 0.8031 -0.5928
-1.7193 -0.3840 -9.2653 -0.0196 -0.8082 0.5885
-2.0834 0.7628 -9.0504 -0.1886 -0.7919 0.5808
1.6772 -0.8490 9.2235 0.1939 0.8135 -0.5483
-10.4151 -1.7721 4.9870 0.0768 0.5999 0.7963
10.8193 0.6855 -1.9441 0.0989 -0.3241 -0.9408
-10.7411 0.0430 5.3061 -0.1859 0.6206 0.7618

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8350
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.300
_diffrn_reflns_theta_min         4.995
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.5(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  20.00   0.50    1.00    --  -47.20  19.00-120.00   72
  2  ω    -54.00 -28.00   0.50    1.00    --  -47.20 112.00-130.00   52
  3  ω    -19.00  16.00   0.50    1.00    --   47.20 -19.00-120.00   70
  4  ω    -11.00  16.00   0.50    1.00    --   47.20 -19.00-150.00   54
  5  ω     37.00  67.00   0.50    4.00    --  105.86 -61.00-180.00   60
  6  ω     36.00  68.00   0.50    4.00    --  105.86 -61.00 -60.00   64
  7  ω     35.00  68.00   0.50    4.00    --  105.86 -61.00 -30.00   66
  8  ω    134.00 165.00   0.50    4.00    --  105.86  30.00 -30.00   62
  9  ω    102.00 141.00   0.50    4.00    --  105.86 112.00-130.00   78
 10  ω     94.00 165.00   0.50    4.00    --  105.86  45.00 -60.00  142
 11  ω     89.00 116.00   0.50    1.00    --   47.20 125.00  90.00   54
 12  ω     94.00 119.00   0.50    4.00    --  105.86  30.00 -30.00   50
 13  ω     76.00 102.00   0.50    1.00    --   47.20 125.00-180.00   52
 14  ω      9.00  82.00   0.50    1.00    --   47.20-112.00 136.00  146
 15  ω     47.00 102.00   0.50    4.00    --  105.86-112.00 136.00  110
 16  ω   -108.00 -80.00   0.50    4.00    -- -105.86 112.00-130.00   56
 17  ω    -66.00 -33.00   0.50    4.00    -- -105.86  61.00-120.00   66
 18  ω    -74.00 -33.00   0.50    4.00    -- -105.86  61.00-180.00   82
 19  ω    -70.00 -35.00   0.50    4.00    -- -105.86  61.00-150.00   70
 20  ω    -74.00 -38.00   0.50    4.00    -- -105.86  61.00  90.00   72
 21  ω   -108.00 -72.00   0.50    4.00    -- -105.86 125.00 150.00   72
 22  ω   -172.00 -99.00   0.50    4.00    -- -105.86-112.00 136.00  146
 23  ω   -120.00 -74.00   0.50    1.00    --  -47.20-125.00-150.00   92
;
_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      0.0189568000
_diffrn_orient_matrix_UB_12      -0.1421416000
_diffrn_orient_matrix_UB_13      0.0044896000
_diffrn_orient_matrix_UB_21      -0.0133486000
_diffrn_orient_matrix_UB_22      -0.0068382000
_diffrn_orient_matrix_UB_23      0.0899940000
_diffrn_orient_matrix_UB_31      -0.0932884000
_diffrn_orient_matrix_UB_32      -0.0278825000
_diffrn_orient_matrix_UB_33      -0.0450522000
_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                2495
_reflns_number_total             2774
_reflns_odcompleteness_completeness 99.96
_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         0.165
_refine_diff_density_min         -0.137
_refine_diff_density_rms         0.028
_refine_ls_extinction_coef       0.00064(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2774
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.106
_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)+(0.0651P)²+0.6223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1278
_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. Others
 Fixed Sof: H19A(0.5) H19B(0.5) H19C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C10(H10), C12(H12), C6(H6), C11(H11), C3(H3), C17(H17), C4(H4),
 C5(H5)
3.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.34972(6) 0.53851(10) 0.64842(6) 0.0535(3) Uani 1 1 d . . . . .
N16 N 0.30035(8) 0.35399(10) 0.57092(7) 0.0746(4) Uani 1 1 d . . . . .
C14 C 0.42250(7) 0.60209(10) 0.64760(7) 0.0469(3) Uani 1 1 d . . . . .
C9 C 0.47023(7) 0.66887(10) 0.72129(7) 0.0484(3) Uani 1 1 d . . . . .
C18 C 0.250000 0.55009(15) 0.500000 0.0502(4) Uani 1 2 d S T P . .
C8 C 0.44969(7) 0.67064(11) 0.80644(7) 0.0524(3) Uani 1 1 d . . . . .
C2 C 0.32725(7) 0.52800(11) 0.72510(7) 0.0503(3) Uani 1 1 d . . . . .
C7 C 0.37461(7) 0.58905(11) 0.80138(7) 0.0512(3) Uani 1 1 d . . . . .
C15 C 0.29867(7) 0.47906(11) 0.57064(7) 0.0536(3) Uani 1 1 d . . . . .
C13 C 0.44851(8) 0.59871(13) 0.57358(8) 0.0584(3) Uani 1 1 d . . . . .
H13 H 0.418510 0.551341 0.525319 0.070 Uiso 1 1 calc R U . . .
C19 C 0.250000 0.69081(16) 0.500000 0.0612(5) Uani 1 2 d S T P . .
H19A H 0.256152 0.720928 0.557812 0.092 Uiso 0.5 1 calc R U P A -1
H19B H 0.198299 0.720928 0.460137 0.092 Uiso 0.5 1 calc R U P A -1
H19C H 0.295548 0.720928 0.482050 0.092 Uiso 0.5 1 calc R U P A -1
C10 C 0.53921(8) 0.73545(13) 0.71566(9) 0.0626(3) Uani 1 1 d . . . . .
H10 H 0.570436 0.781917 0.763834 0.075 Uiso 1 1 calc R U . . .
C12 C 0.51792(9) 0.66455(14) 0.57114(9) 0.0656(4) Uani 1 1 d . . . . .
H12 H 0.534321 0.661068 0.521385 0.079 Uiso 1 1 calc R U . . .
C6 C 0.34942(10) 0.57652(14) 0.87533(9) 0.0698(4) Uani 1 1 d . . . . .
H6 H 0.380604 0.615969 0.926835 0.084 Uiso 1 1 calc R U . . .
C11 C 0.56316(9) 0.73538(15) 0.64163(10) 0.0692(4) Uani 1 1 d . . . . .
H11 H 0.608920 0.782200 0.639416 0.083 Uiso 1 1 calc R U . . .
C3 C 0.25683(9) 0.45957(15) 0.72521(10) 0.0702(4) Uani 1 1 d . . . . .
H3 H 0.224717 0.419923 0.674185 0.084 Uiso 1 1 calc R U . . .
C20 C 0.52622(9) 0.62004(18) 0.88009(9) 0.0764(4) Uani 1 1 d . . . . .
H20A H 0.538806 0.536237 0.865876 0.115 Uiso 1 1 calc R U . . .
H20B H 0.513958 0.618797 0.934224 0.115 Uiso 1 1 calc R U . . .
H20C H 0.573366 0.673694 0.885870 0.115 Uiso 1 1 calc R U . . .
C17 C 0.250000 0.29877(18) 0.500000 0.0894(8) Uani 1 2 d S T P . .
H17 H 0.250002 0.211222 0.500000 0.107 Uiso 1 2 calc R U P . .
C21 C 0.42945(12) 0.80697(14) 0.82493(11) 0.0787(5) Uani 1 1 d . . . . .
H21A H 0.477767 0.858865 0.832740 0.118 Uiso 1 1 calc R U . . .
H21B H 0.413709 0.809127 0.877059 0.118 Uiso 1 1 calc R U . . .
H21C H 0.384242 0.837938 0.776535 0.118 Uiso 1 1 calc R U . . .
C4 C 0.23428(10) 0.44987(18) 0.79922(12) 0.0837(5) Uani 1 1 d . . . . .
H4 H 0.187355 0.403419 0.798214 0.100 Uiso 1 1 calc R U . . .
C5 C 0.28069(11) 0.50851(18) 0.87501(11) 0.0837(5) Uani 1 1 d . . . . .
H5 H 0.265556 0.502015 0.925424 0.100 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
N1 C14 1.4075(15) . ?
N1 C2 1.4099(15) . ?
N1 C15 1.4242(13) . ?
N16 C15 1.3289(16) . ?
N16 C17 1.3256(13) . ?
C14 C9 1.3987(15) . ?
C14 C13 1.3986(17) . ?
C9 C8 1.5209(16) . ?
C9 C10 1.3915(17) . ?
C18 C15 1.3956(13) 2_556 ?
C18 C15 1.3956(13) . ?
C18 C19 1.495(2) . ?
C8 C7 1.5176(17) . ?
C8 C20 1.5475(17) . ?
C8 C21 1.5391(19) . ?
C2 C7 1.3957(16) . ?
C2 C3 1.3956(18) . ?
C7 C6 1.3955(18) . ?
C13 H13 0.9300 . ?
C13 C12 1.377(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C11 1.3782(19) . ?
C12 H12 0.9300 . ?
C12 C11 1.375(2) . ?
C6 H6 0.9300 . ?
C6 C5 1.367(2) . ?
C11 H11 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.368(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C17 H17 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.374(2) . ?
C5 H5 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 N1 C2 121.83(9) . . ?
C14 N1 C15 119.37(10) . . ?
C2 N1 C15 118.76(10) . . ?
C17 N16 C15 115.62(11) . . ?
C9 C14 N1 120.29(10) . . ?
C9 C14 C13 119.07(11) . . ?
C13 C14 N1 120.64(10) . . ?
C14 C9 C8 122.56(10) . . ?
C10 C9 C14 118.07(11) . . ?
C10 C9 C8 119.36(10) . . ?
C15 C18 C15 114.53(14) . 2_556 ?
C15 C18 C19 122.73(7) . . ?
C15 C18 C19 122.74(7) 2_556 . ?
C9 C8 C20 108.28(10) . . ?
C9 C8 C21 108.41(11) . . ?
C7 C8 C9 111.87(9) . . ?
C7 C8 C20 108.85(11) . . ?
C7 C8 C21 108.30(11) . . ?
C21 C8 C20 111.16(11) . . ?
C7 C2 N1 119.85(10) . . ?
C3 C2 N1 120.74(11) . . ?
C3 C2 C7 119.39(12) . . ?
C2 C7 C8 123.20(11) . . ?
C6 C7 C8 119.12(11) . . ?
C6 C7 C2 117.65(12) . . ?
N16 C15 N1 115.73(10) . . ?
N16 C15 C18 123.35(10) . . ?
C18 C15 N1 120.91(11) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 C14 120.93(12) . . ?
C12 C13 H13 119.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C10 H10 118.6 . . ?
C11 C10 C9 122.71(12) . . ?
C11 C10 H10 118.6 . . ?
C13 C12 H12 119.7 . . ?
C11 C12 C13 120.57(12) . . ?
C11 C12 H12 119.7 . . ?
C7 C6 H6 118.7 . . ?
C5 C6 C7 122.56(14) . . ?
C5 C6 H6 118.7 . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.54(13) . . ?
C12 C11 H11 120.7 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.03(14) . . ?
C4 C3 H3 119.5 . . ?
C8 C20 H20A 109.5 . . ?
C8 C20 H20B 109.5 . . ?
C8 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N16 C17 N16 127.46(17) . 2_556 ?
N16 C17 H17 116.3 2_556 . ?
N16 C17 H17 116.3 . . ?
C8 C21 H21A 109.5 . . ?
C8 C21 H21B 109.5 . . ?
C8 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.25(14) . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.12(14) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C14 C9 C8 3.51(16) . . . . ?
N1 C14 C9 C10 -176.75(11) . . . . ?
N1 C14 C13 C12 177.56(11) . . . . ?
N1 C2 C7 C8 1.46(18) . . . . ?
N1 C2 C7 C6 179.52(11) . . . . ?
N1 C2 C3 C4 -179.45(14) . . . . ?
C14 N1 C2 C7 4.51(17) . . . . ?
C14 N1 C2 C3 -177.04(11) . . . . ?
C14 N1 C15 N16 108.50(14) . . . . ?
C14 N1 C15 C18 -72.11(15) . . . . ?
C14 C9 C8 C7 1.91(15) . . . . ?
C14 C9 C8 C20 121.85(13) . . . . ?
C14 C9 C8 C21 -117.44(13) . . . . ?
C14 C9 C10 C11 -1.7(2) . . . . ?
C14 C13 C12 C11 -0.1(2) . . . . ?
C9 C14 C13 C12 -2.93(18) . . . . ?
C9 C8 C7 C2 -4.41(16) . . . . ?
C9 C8 C7 C6 177.56(11) . . . . ?
C9 C10 C11 C12 -1.3(2) . . . . ?
C8 C9 C10 C11 178.07(12) . . . . ?
C8 C7 C6 C5 177.55(14) . . . . ?
C2 N1 C14 C9 -6.99(17) . . . . ?
C2 N1 C14 C13 172.52(10) . . . . ?
C2 N1 C15 N16 -69.27(16) . . . . ?
C2 N1 C15 C18 110.12(12) . . . . ?
C2 C7 C6 C5 -0.6(2) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C7 C2 C3 C4 -1.0(2) . . . . ?
C7 C6 C5 C4 0.0(3) . . . . ?
C15 N1 C14 C9 175.31(10) . . . . ?
C15 N1 C14 C13 -5.18(16) . . . . ?
C15 N1 C2 C7 -177.78(10) . . . . ?
C15 N1 C2 C3 0.67(18) . . . . ?
C15 N16 C17 N16 1.09(10) . . . 2_556 ?
C15 C18 C15 N1 -178.15(14) 2_556 . . . ?
C15 C18 C15 N16 1.19(11) 2_556 . . . ?
C13 C14 C9 C8 -176.01(10) . . . . ?
C13 C14 C9 C10 3.73(17) . . . . ?
C13 C12 C11 C10 2.2(2) . . . . ?
C19 C18 C15 N1 1.85(14) . . . . ?
C19 C18 C15 N16 -178.80(11) . . . . ?
C10 C9 C8 C7 -177.83(11) . . . . ?
C10 C9 C8 C20 -57.88(15) . . . . ?
C10 C9 C8 C21 62.83(15) . . . . ?
C3 C2 C7 C8 -177.01(12) . . . . ?
C3 C2 C7 C6 1.04(18) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C20 C8 C7 C2 -124.02(13) . . . . ?
C20 C8 C7 C6 57.95(15) . . . . ?
C17 N16 C15 N1 177.13(10) . . . . ?
C17 N16 C15 C18 -2.2(2) . . . . ?
C21 C8 C7 C2 115.00(13) . . . . ?
C21 C8 C7 C6 -63.03(15) . . . . ?


_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 1.197
_oxdiff_exptl_absorpt_empirical_full_min 0.865
