# 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_if226_rt_acetone
_database_code_depnum_ccdc_archive 'CCDC 2016464'
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             2020-07-15
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.10.09 svn.r3662 for Rigaku Oxford Diffraction, GUI svn.r5959)
;
_chemical_name_common            ?
_chemical_name_systematic        
10-[6-(9,9-dimethylacridin-10-yl)pyrimidin-4-yl]-9,9-dimethyl-acridine
_chemical_formula_moiety         'C34 H30 N4'
_chemical_formula_sum            'C34 H30 N4'
_chemical_formula_weight         494.62
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H30 N4'
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'

_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                   16.42730(10)
_cell_length_b                   9.10160(10)
_cell_length_c                   17.97020(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.4910(10)
_cell_angle_gamma                90
_cell_volume                     2678.56(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11434
_cell_measurement_temperature    299.3(6)
_cell_measurement_theta_min      2.6840
_cell_measurement_theta_max      76.3430
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_T_max  1.000
_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    1.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048.000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -1 0.0234
1 0 2 0.0410
-4 0 -10 0.0368
0 -6 -3 0.2199
-3 5 -6 0.1845
-8 0 8 0.0078

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone'
_exptl_crystal_size_min          0.037
_exptl_crystal_size_max          0.508
_exptl_crystal_size_mid          0.095
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
0.9997 0.0014 -0.9981 0.0273 0.1161 0.0267
0.9978 -0.0007 1.9986 0.1079 -0.0322 -0.1679
-4.0566 -0.1203 -10.4034 -0.5164 0.2501 0.8190
-0.4132 -5.7432 -2.6478 -0.8448 0.4024 -0.3527
-2.9880 4.5620 -6.3744 0.2625 -0.1216 0.9572
-8.0050 -0.1466 8.3667 -0.2259 -0.9412 -0.2512

_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_number            18059
_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_min         3.511
_diffrn_reflns_theta_max         76.893
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.3(6)
_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 0.9641
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  69.00   0.50    3.00    --   47.45 -76.00  94.00  186
  2  ω     50.00 113.00   0.50   12.00    --  105.86 -76.00  94.00  126
  3  ω     35.00  73.00   0.50   12.00    --  105.86 -61.00 150.00   76
  4  ω     36.00 112.00   0.50   12.00    --  105.86-125.00  90.00  152
  5  ω     33.00  74.00   0.50   12.00    --  105.86 -61.00-120.00   82
  6  ω     48.00  73.00   0.50    3.00    --   47.45  76.00-138.00   50
  7  ω     84.00 178.00   0.50   12.00    --  105.86  76.00-138.00  188
  8  ω     74.00 108.00   0.50    3.00    --   47.45 125.00  60.00   68
  9  ω    101.00 174.00   0.50   12.00    --  105.86  45.00 150.00  146
 10  ω    -10.00  28.00   0.50    3.00    --  -47.45  19.00-150.00   76
 11  ω    -46.00  25.00   0.50    3.00    --  -47.45  76.00-138.00  142
 12  ω    -60.00 -34.00   0.50   12.00    -- -105.86  76.00-138.00   52
 13  ω    -69.00 -33.00   0.50   12.00    -- -105.86  61.00 -90.00   72
 14  ω    -69.00 -35.00   0.50   12.00    -- -105.86  61.00-150.00   68
 15  ω    -62.00 -36.00   0.50   12.00    -- -105.86  61.00  30.00   52
 16  ω    -68.00 -33.00   0.50   12.00    -- -105.86  61.00  60.00   70
 17  ω   -100.00 -44.00   0.50    3.00    --  -47.45 -76.00  94.00  112
 18  ω   -155.00-129.00   0.50   12.00    -- -105.86 -76.00  94.00   52
 19  ω   -167.00 -93.00   0.50   12.00    -- -105.86 -45.00 -30.00  148
;
_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      0.0540824000
_diffrn_orient_matrix_UB_12      0.1307421000
_diffrn_orient_matrix_UB_13      0.0270351000
_diffrn_orient_matrix_UB_21      0.0668095000
_diffrn_orient_matrix_UB_22      -0.0520519000
_diffrn_orient_matrix_UB_23      -0.0494858000
_diffrn_orient_matrix_UB_31      -0.0382002000
_diffrn_orient_matrix_UB_32      0.0940943000
_diffrn_orient_matrix_UB_33      -0.0649205000
_diffrn_oxdiff_digest_frames     
;
0183a3989de70368b8cabe3ce599d0860f01918c0e0
;
_diffrn_oxdiff_digest_hkl        
;
0173adde31765ed8bf36550bac4a6fcc0aa64d
;
_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                4776
_reflns_number_total             5457
_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    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;

;
_computing_structure_solution    
;

;
_refine_diff_density_min         -0.159
_refine_diff_density_max         0.180
_refine_diff_density_rms         0.029
_refine_ls_extinction_coef       0.00079(13)
_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   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5457
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.048
_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)+(0.0578P)²+0.3682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1120
_refine_special_details          ?
_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
N21 N 0.45626(6) 0.59386(10) 0.71469(5) 0.0430(2) Uani 1 1 d . . . . .
N1 N 0.34285(6) 0.59656(10) 0.45694(5) 0.0418(2) Uani 1 1 d . . . . .
N18 N 0.38163(7) 0.38033(11) 0.51862(6) 0.0524(3) Uani 1 1 d . . . . .
N16 N 0.43654(7) 0.37928(11) 0.64613(6) 0.0534(3) Uani 1 1 d . . . . .
C14 C 0.30040(7) 0.51631(12) 0.39718(6) 0.0403(2) Uani 1 1 d . . . . .
C15 C 0.43113(7) 0.52693(12) 0.64750(6) 0.0415(2) Uani 1 1 d . . . . .
C22 C 0.47001(7) 0.50917(12) 0.78196(6) 0.0418(2) Uani 1 1 d . . . . .
C20 C 0.39971(7) 0.60629(12) 0.58568(6) 0.0441(3) Uani 1 1 d . . . . .
H20 H 0.394535 0.707958 0.587451 0.053 Uiso 1 1 calc R U . . .
C19 C 0.37633(6) 0.52797(12) 0.52110(6) 0.0410(2) Uani 1 1 d . . . . .
C9 C 0.21950(7) 0.55592(12) 0.37760(6) 0.0431(2) Uani 1 1 d . . . . .
C34 C 0.44446(7) 0.74740(12) 0.72743(6) 0.0420(2) Uani 1 1 d . . . . .
C29 C 0.39747(7) 0.78664(13) 0.78558(7) 0.0459(3) Uani 1 1 d . . . . .
C2 C 0.32566(7) 0.75045(12) 0.45487(6) 0.0422(2) Uani 1 1 d . . . . .
C7 C 0.24502(7) 0.79334(12) 0.43751(6) 0.0442(3) Uani 1 1 d . . . . .
C8 C 0.18133(7) 0.67213(13) 0.42526(6) 0.0470(3) Uani 1 1 d . . . . .
C23 C 0.53196(8) 0.40606(12) 0.78969(7) 0.0484(3) Uani 1 1 d . . . . .
H23 H 0.564235 0.387607 0.750456 0.058 Uiso 1 1 calc R U . . .
C27 C 0.42222(7) 0.54286(13) 0.84042(7) 0.0460(3) Uani 1 1 d . . . . .
C33 C 0.48369(8) 0.85227(13) 0.68720(7) 0.0501(3) Uani 1 1 d . . . . .
H33 H 0.515888 0.823741 0.649397 0.060 Uiso 1 1 calc R U . . .
C13 C 0.33983(9) 0.41145(14) 0.35744(7) 0.0534(3) Uani 1 1 d . . . . .
H13 H 0.393997 0.387460 0.370992 0.064 Uiso 1 1 calc R U . . .
C24 C 0.54544(9) 0.33047(14) 0.85655(7) 0.0557(3) Uani 1 1 d . . . . .
H24 H 0.586707 0.260508 0.862331 0.067 Uiso 1 1 calc R U . . .
C32 C 0.47466(9) 0.99991(14) 0.70365(8) 0.0595(4) Uani 1 1 d . . . . .
H32 H 0.499962 1.070941 0.676270 0.071 Uiso 1 1 calc R U . . .
C28 C 0.35803(7) 0.66381(15) 0.82791(7) 0.0531(3) Uani 1 1 d . . . . .
C6 C 0.22897(10) 0.94328(14) 0.43064(8) 0.0609(3) Uani 1 1 d . . . . .
H6 H 0.175779 0.974922 0.418353 0.073 Uiso 1 1 calc R U . . .
C3 C 0.38784(9) 0.85338(14) 0.46454(7) 0.0559(3) Uani 1 1 d . . . . .
H3 H 0.441539 0.822918 0.475141 0.067 Uiso 1 1 calc R U . . .
C10 C 0.17990(9) 0.48733(15) 0.31562(7) 0.0588(3) Uani 1 1 d . . . . .
H10 H 0.126395 0.513235 0.300456 0.071 Uiso 1 1 calc R U . . .
C17 C 0.41031(9) 0.31807(14) 0.58196(7) 0.0577(3) Uani 1 1 d . . . . .
H17 H 0.412283 0.215970 0.581173 0.069 Uiso 1 1 calc R U . . .
C30 C 0.39074(8) 0.93607(14) 0.80142(8) 0.0580(3) Uani 1 1 d . . . . .
H30 H 0.360364 0.965543 0.840350 0.070 Uiso 1 1 calc R U . . .
C25 C 0.49751(9) 0.35940(15) 0.91428(7) 0.0609(3) Uani 1 1 d . . . . .
H25 H 0.505893 0.307433 0.958781 0.073 Uiso 1 1 calc R U . . .
C26 C 0.43722(9) 0.46474(15) 0.90669(7) 0.0577(3) Uani 1 1 d . . . . .
H26 H 0.405965 0.484017 0.946549 0.069 Uiso 1 1 calc R U . . .
C31 C 0.42830(9) 1.04100(14) 0.76044(9) 0.0630(4) Uani 1 1 d . . . . .
H31 H 0.422136 1.140057 0.771378 0.076 Uiso 1 1 calc R U . . .
C37 C 0.16463(9) 0.60307(17) 0.50150(7) 0.0595(3) Uani 1 1 d . . . . .
H37A H 0.124923 0.526073 0.493774 0.089 Uiso 1 1 calc R U . . .
H37B H 0.144193 0.677165 0.533177 0.089 Uiso 1 1 calc R U . . .
H37C H 0.214434 0.563217 0.524717 0.089 Uiso 1 1 calc R U . . .
C4 C 0.36978(12) 1.00109(15) 0.45838(8) 0.0676(4) Uani 1 1 d . . . . .
H4 H 0.411275 1.070356 0.465508 0.081 Uiso 1 1 calc R U . . .
C12 C 0.29818(11) 0.34276(16) 0.29758(8) 0.0673(4) Uani 1 1 d . . . . .
H12 H 0.323789 0.270099 0.271498 0.081 Uiso 1 1 calc R U . . .
C11 C 0.21881(11) 0.38158(17) 0.27638(8) 0.0704(4) Uani 1 1 d . . . . .
H11 H 0.191242 0.336302 0.235404 0.085 Uiso 1 1 calc R U . . .
C38 C 0.10013(8) 0.73008(19) 0.38944(9) 0.0697(4) Uani 1 1 d . . . . .
H38A H 0.108742 0.774599 0.342267 0.105 Uiso 1 1 calc R U . . .
H38B H 0.078434 0.801824 0.421690 0.105 Uiso 1 1 calc R U . . .
H38C H 0.062217 0.650203 0.381867 0.105 Uiso 1 1 calc R U . . .
C5 C 0.29095(12) 1.04592(15) 0.44181(8) 0.0712(4) Uani 1 1 d . . . . .
H5 H 0.278960 1.145626 0.438029 0.085 Uiso 1 1 calc R U . . .
C35 C 0.28394(9) 0.60246(19) 0.77888(10) 0.0731(4) Uani 1 1 d . . . . .
H35A H 0.244361 0.679027 0.769062 0.110 Uiso 1 1 calc R U . . .
H35B H 0.259703 0.523242 0.804646 0.110 Uiso 1 1 calc R U . . .
H35C H 0.301863 0.567090 0.732557 0.110 Uiso 1 1 calc R U . . .
C36 C 0.32735(11) 0.7175(2) 0.90156(10) 0.0797(5) Uani 1 1 d . . . . .
H36A H 0.372205 0.757347 0.932638 0.120 Uiso 1 1 calc R U . . .
H36B H 0.303894 0.636702 0.926725 0.120 Uiso 1 1 calc R U . . .
H36C H 0.286726 0.792255 0.891458 0.120 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
N21 C15 1.3861(14) . ?
N21 C22 1.4367(14) . ?
N21 C34 1.4318(14) . ?
N1 C14 1.4338(13) . ?
N1 C19 1.3866(14) . ?
N1 C2 1.4288(14) . ?
N18 C19 1.3476(14) . ?
N18 C17 1.3246(16) . ?
N16 C15 1.3471(15) . ?
N16 C17 1.3222(15) . ?
C14 C9 1.3953(16) . ?
C14 C13 1.3831(16) . ?
C15 C20 1.3901(15) . ?
C22 C23 1.3833(17) . ?
C22 C27 1.3938(17) . ?
C20 H20 0.9300 . ?
C20 C19 1.3901(15) . ?
C9 C8 1.5263(17) . ?
C9 C10 1.3927(16) . ?
C34 C29 1.3935(17) . ?
C34 C33 1.3863(17) . ?
C29 C28 1.5249(18) . ?
C29 C30 1.3957(17) . ?
C2 C7 1.3927(16) . ?
C2 C3 1.3870(17) . ?
C7 C8 1.5245(17) . ?
C7 C6 1.3936(16) . ?
C8 C37 1.5511(17) . ?
C8 C38 1.5290(16) . ?
C23 H23 0.9300 . ?
C23 C24 1.3872(17) . ?
C27 C28 1.5289(18) . ?
C27 C26 1.3924(18) . ?
C33 H33 0.9300 . ?
C33 C32 1.3864(18) . ?
C13 H13 0.9300 . ?
C13 C12 1.3786(19) . ?
C24 H24 0.9300 . ?
C24 C25 1.376(2) . ?
C32 H32 0.9300 . ?
C32 C31 1.372(2) . ?
C28 C35 1.5497(18) . ?
C28 C36 1.533(2) . ?
C6 H6 0.9300 . ?
C6 C5 1.385(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(2) . ?
C17 H17 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.381(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(2) . ?
C26 H26 0.9300 . ?
C31 H31 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C5 1.368(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.376(2) . ?
C11 H11 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C5 H5 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 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
C15 N21 C22 120.91(9) . . ?
C15 N21 C34 122.24(9) . . ?
C34 N21 C22 113.79(9) . . ?
C19 N1 C14 122.11(9) . . ?
C19 N1 C2 121.85(9) . . ?
C2 N1 C14 113.35(8) . . ?
C17 N18 C19 114.68(10) . . ?
C17 N16 C15 114.76(10) . . ?
C9 C14 N1 117.07(10) . . ?
C13 C14 N1 121.21(11) . . ?
C13 C14 C9 121.56(11) . . ?
N21 C15 C20 122.30(10) . . ?
N16 C15 N21 116.02(9) . . ?
N16 C15 C20 121.65(10) . . ?
C23 C22 N21 120.95(11) . . ?
C23 C22 C27 121.80(11) . . ?
C27 C22 N21 117.10(10) . . ?
C15 C20 H20 121.3 . . ?
C19 C20 C15 117.49(10) . . ?
C19 C20 H20 121.3 . . ?
N1 C19 C20 121.94(10) . . ?
N18 C19 N1 116.35(9) . . ?
N18 C19 C20 121.65(10) . . ?
C14 C9 C8 117.55(10) . . ?
C10 C9 C14 117.51(11) . . ?
C10 C9 C8 124.94(11) . . ?
C29 C34 N21 117.39(10) . . ?
C33 C34 N21 120.95(11) . . ?
C33 C34 C29 121.47(11) . . ?
C34 C29 C28 117.91(10) . . ?
C34 C29 C30 117.39(12) . . ?
C30 C29 C28 124.69(12) . . ?
C7 C2 N1 117.60(10) . . ?
C3 C2 N1 121.11(11) . . ?
C3 C2 C7 121.13(11) . . ?
C2 C7 C8 117.35(10) . . ?
C2 C7 C6 117.67(12) . . ?
C6 C7 C8 124.95(12) . . ?
C9 C8 C37 108.89(10) . . ?
C9 C8 C38 112.70(11) . . ?
C7 C8 C9 105.97(9) . . ?
C7 C8 C37 109.43(10) . . ?
C7 C8 C38 112.17(11) . . ?
C38 C8 C37 107.63(11) . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.32(12) . . ?
C24 C23 H23 120.3 . . ?
C22 C27 C28 118.05(10) . . ?
C26 C27 C22 117.38(12) . . ?
C26 C27 C28 124.56(12) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 C34 119.62(13) . . ?
C32 C33 H33 120.2 . . ?
C14 C13 H13 120.3 . . ?
C12 C13 C14 119.47(13) . . ?
C12 C13 H13 120.3 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.75(13) . . ?
C25 C24 H24 120.1 . . ?
C33 C32 H32 120.1 . . ?
C31 C32 C33 119.84(13) . . ?
C31 C32 H32 120.1 . . ?
C29 C28 C27 106.62(10) . . ?
C29 C28 C35 109.03(11) . . ?
C29 C28 C36 112.21(12) . . ?
C27 C28 C35 109.03(11) . . ?
C27 C28 C36 111.87(12) . . ?
C36 C28 C35 108.01(13) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 121.05(14) . . ?
C5 C6 H6 119.5 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.77(14) . . ?
C4 C3 H3 120.1 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.03(13) . . ?
C11 C10 H10 119.5 . . ?
N18 C17 H17 115.1 . . ?
N16 C17 N18 129.71(11) . . ?
N16 C17 H17 115.1 . . ?
C29 C30 H30 119.4 . . ?
C31 C30 C29 121.29(14) . . ?
C31 C30 H30 119.4 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.53(12) . . ?
C26 C25 H25 119.7 . . ?
C27 C26 H26 119.4 . . ?
C25 C26 C27 121.18(13) . . ?
C25 C26 H26 119.4 . . ?
C32 C31 C30 120.36(12) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C8 C37 H37A 109.5 . . ?
C8 C37 H37B 109.5 . . ?
C8 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.15(14) . . ?
C5 C4 H4 119.9 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.08(13) . . ?
C11 C12 H12 120.0 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.31(12) . . ?
C12 C11 H11 119.8 . . ?
C8 C38 H38A 109.5 . . ?
C8 C38 H38B 109.5 . . ?
C8 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.20(13) . . ?
C4 C5 H5 119.9 . . ?
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 . . ?
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 . . ?

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
N21 C15 C20 C19 -179.96(10) . . . . ?
N21 C22 C23 C24 177.49(10) . . . . ?
N21 C22 C27 C28 1.41(15) . . . . ?
N21 C22 C27 C26 -177.79(10) . . . . ?
N21 C34 C29 C28 -3.70(14) . . . . ?
N21 C34 C29 C30 175.57(10) . . . . ?
N21 C34 C33 C32 -176.41(10) . . . . ?
N1 C14 C9 C8 -4.77(15) . . . . ?
N1 C14 C9 C10 174.69(10) . . . . ?
N1 C14 C13 C12 -176.22(12) . . . . ?
N1 C2 C7 C8 2.41(14) . . . . ?
N1 C2 C7 C6 -175.87(10) . . . . ?
N1 C2 C3 C4 176.62(11) . . . . ?
N16 C15 C20 C19 -2.05(18) . . . . ?
C14 N1 C19 N18 12.93(16) . . . . ?
C14 N1 C19 C20 -164.20(11) . . . . ?
C14 N1 C2 C7 41.76(14) . . . . ?
C14 N1 C2 C3 -133.74(11) . . . . ?
C14 C9 C8 C7 44.69(13) . . . . ?
C14 C9 C8 C37 -72.92(13) . . . . ?
C14 C9 C8 C38 167.73(11) . . . . ?
C14 C9 C10 C11 1.60(18) . . . . ?
C14 C13 C12 C11 1.9(2) . . . . ?
C15 N21 C22 C23 65.22(14) . . . . ?
C15 N21 C22 C27 -119.17(11) . . . . ?
C15 N21 C34 C29 120.02(11) . . . . ?
C15 N21 C34 C33 -64.96(15) . . . . ?
C15 N16 C17 N18 1.9(2) . . . . ?
C15 C20 C19 N1 178.73(10) . . . . ?
C15 C20 C19 N18 1.76(18) . . . . ?
C22 N21 C15 N16 -12.92(16) . . . . ?
C22 N21 C15 C20 165.10(11) . . . . ?
C22 N21 C34 C29 -40.33(13) . . . . ?
C22 N21 C34 C33 134.69(11) . . . . ?
C22 C23 C24 C25 -0.35(18) . . . . ?
C22 C27 C28 C29 -41.27(13) . . . . ?
C22 C27 C28 C35 76.30(14) . . . . ?
C22 C27 C28 C36 -164.30(12) . . . . ?
C22 C27 C26 C25 0.65(18) . . . . ?
C19 N1 C14 C9 121.32(11) . . . . ?
C19 N1 C14 C13 -63.08(15) . . . . ?
C19 N1 C2 C7 -120.00(11) . . . . ?
C19 N1 C2 C3 64.50(15) . . . . ?
C19 N18 C17 N16 -2.2(2) . . . . ?
C9 C14 C13 C12 -0.82(19) . . . . ?
C9 C10 C11 C12 -0.6(2) . . . . ?
C34 N21 C15 N16 -171.91(11) . . . . ?
C34 N21 C15 C20 6.12(17) . . . . ?
C34 N21 C22 C23 -134.14(11) . . . . ?
C34 N21 C22 C27 41.47(13) . . . . ?
C34 C29 C28 C27 42.48(13) . . . . ?
C34 C29 C28 C35 -75.09(13) . . . . ?
C34 C29 C28 C36 165.29(11) . . . . ?
C34 C29 C30 C31 0.83(17) . . . . ?
C34 C33 C32 C31 1.22(18) . . . . ?
C29 C34 C33 C32 -1.60(16) . . . . ?
C29 C30 C31 C32 -1.21(19) . . . . ?
C2 N1 C14 C9 -40.38(14) . . . . ?
C2 N1 C14 C13 135.22(11) . . . . ?
C2 N1 C19 N18 173.09(11) . . . . ?
C2 N1 C19 C20 -4.03(17) . . . . ?
C2 C7 C8 C9 -43.43(12) . . . . ?
C2 C7 C8 C37 73.83(13) . . . . ?
C2 C7 C8 C38 -166.80(11) . . . . ?
C2 C7 C6 C5 -0.95(19) . . . . ?
C2 C3 C4 C5 -0.9(2) . . . . ?
C7 C2 C3 C4 1.28(18) . . . . ?
C7 C6 C5 C4 1.4(2) . . . . ?
C8 C9 C10 C11 -178.99(12) . . . . ?
C8 C7 C6 C5 -179.08(12) . . . . ?
C23 C22 C27 C28 176.98(10) . . . . ?
C23 C22 C27 C26 -2.22(16) . . . . ?
C23 C24 C25 C26 -1.2(2) . . . . ?
C27 C22 C23 C24 2.09(17) . . . . ?
C33 C34 C29 C28 -178.68(10) . . . . ?
C33 C34 C29 C30 0.58(16) . . . . ?
C33 C32 C31 C30 0.16(19) . . . . ?
C13 C14 C9 C8 179.65(11) . . . . ?
C13 C14 C9 C10 -0.89(17) . . . . ?
C13 C12 C11 C10 -1.2(2) . . . . ?
C24 C25 C26 C27 1.0(2) . . . . ?
C28 C29 C30 C31 -179.96(11) . . . . ?
C28 C27 C26 C25 -178.49(12) . . . . ?
C6 C7 C8 C9 134.72(12) . . . . ?
C6 C7 C8 C37 -108.03(13) . . . . ?
C6 C7 C8 C38 11.35(17) . . . . ?
C3 C2 C7 C8 177.91(10) . . . . ?
C3 C2 C7 C6 -0.37(17) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C10 C9 C8 C7 -134.72(12) . . . . ?
C10 C9 C8 C37 107.66(13) . . . . ?
C10 C9 C8 C38 -11.68(17) . . . . ?
C17 N18 C19 N1 -176.96(11) . . . . ?
C17 N18 C19 C20 0.17(18) . . . . ?
C17 N16 C15 N21 178.41(12) . . . . ?
C17 N16 C15 C20 0.38(19) . . . . ?
C30 C29 C28 C27 -136.72(11) . . . . ?
C30 C29 C28 C35 105.70(14) . . . . ?
C30 C29 C28 C36 -13.91(17) . . . . ?
C26 C27 C28 C29 137.86(12) . . . . ?
C26 C27 C28 C35 -104.57(15) . . . . ?
C26 C27 C28 C36 14.83(18) . . . . ?
_olex2_exptl_crystal_mounting_method 'Glass fiber'
_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:
 C20(H20), C23(H23), C33(H33), C13(H13), C24(H24), C32(H32), C6(H6), C3(H3),
 C10(H10), C17(H17), C30(H30), C25(H25), C26(H26), C31(H31), C4(H4), C12(H12),
 C11(H11), C5(H5)
2.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C)
;
_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_min 0.774
_oxdiff_exptl_absorpt_empirical_full_max 1.549
_shelx_estimated_absorpt_T_min   0.763
_shelx_estimated_absorpt_T_max   0.979
_shelx_SHELXL_version_number     2016/6
_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.
;
