# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Hel-DiDiKTa
_database_code_depnum_ccdc_archive 'CCDC 2105660'
loop_
_audit_author_name
_audit_author_address
'David Cordes'
;University of St Andrews
United Kingdom
;
_audit_update_record             
;
2021-08-26 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;
_audit_creation_date             2021-08-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H16 N2 O4'
_chemical_formula_sum            'C34 H16 N2 O4'
_chemical_formula_weight         516.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        Pbca
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   14.2194(2)
_cell_length_b                   14.4571(2)
_cell_length_c                   21.6864(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4458.10(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    30722
_cell_measurement_temperature    173
_cell_measurement_theta_max      68.0210
_cell_measurement_theta_min      4.8200
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45132
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.359
_diffrn_reflns_theta_min         4.077
_diffrn_ambient_temperature      173
_diffrn_detector                 'hybrid photon counting detector'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ      0.00 200.00   0.50   10.00   0.00 -30.00   0.00    --   400
  2  ω    -72.00   1.00   0.50   10.00    --  -30.00 -72.00 -90.00  146
  3  ω   -113.00 -71.00   0.50   10.00    --  -30.00 180.00 -45.00   84
  4  φ      0.00 200.00   0.50   10.00   0.00 -67.00   0.00    --   400
  5  ω    -85.00 -13.00   0.50   10.00    --  -67.00  72.00  90.00  144
  6  ω   -133.00 -93.00   0.50   10.00    --  -67.00 180.00   0.00   80
  7  ω    -85.00 -12.00   0.50   10.00    --  -67.00  72.00 -90.00  146
  8  ω   -126.00 -86.00   0.50   10.00    --  -67.00 180.00-180.00   80
  9  φ      0.00 200.00   0.50   10.00 -25.00-110.00   0.00    --   400
 10  ω   -128.00 -20.00   0.50   10.00    -- -110.00  72.00-135.00  216
 11  ω   -128.00 -20.00   0.50   10.00    -- -110.00  72.00  45.00  216
 12  ω   -115.00 -20.00   0.50   10.00    -- -110.00  72.00 -45.00  190
 13  ω   -113.00 -23.00   0.50   10.00    -- -110.00  72.00 135.00  180
 14  ω   -141.00 -46.00   0.50   10.00    -- -110.00 180.00 -90.00  190
 15  ω   -141.00 -46.00   0.50   10.00    -- -110.00 180.00-180.00  190
 16  ω   -141.00 -59.00   0.50   10.00    -- -110.00 180.00  90.00  164
 17  ω   -141.00 -55.00   0.50   10.00    -- -110.00 180.00   0.00  172
 18  ω   -141.00 -59.00   0.50   10.00    -- -110.00 180.00  45.00  164
 19  ω   -141.00 -78.00   0.50   10.00    -- -110.00 180.00 -45.00  126
 20  ω   -140.00 -77.00   0.50   10.00    -- -110.00 180.00-135.00  126
 21  ω   -140.00 -56.00   0.50   10.00    -- -110.00 180.00 135.00  168
;
_diffrn_measurement_device       'AFC12: Kappa 4 circle'
_diffrn_measurement_device_type  'Rigaku XtaLAB P100K'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support Loop
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0457442000
_diffrn_orient_matrix_UB_12      -0.0862996000
_diffrn_orient_matrix_UB_13      0.0288590000
_diffrn_orient_matrix_UB_21      -0.0262232000
_diffrn_orient_matrix_UB_22      0.0352178000
_diffrn_orient_matrix_UB_23      0.0647900000
_diffrn_orient_matrix_UB_31      -0.0946771000
_diffrn_orient_matrix_UB_32      -0.0515824000
_diffrn_orient_matrix_UB_33      -0.0040283000
_diffrn_radiation_monochromator  'Rigaku Osmic Confocal Optical System'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating Anode'
_diffrn_source_type              'Rigaku MM-007HF'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3856
_reflns_number_total             4079
_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 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       
'CrystalClear-SM Expert 2.1 b45 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       0.00179(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4079
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.068
_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)+(0.0574P)²+1.0788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.0974
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C21(H21),
 C22(H22), C27(H27), C28(H28), C29(H29), C35(H35), C36(H36), C37(H37), C38(H38)
;
_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
O9 O 0.35557(7) 0.76984(6) 0.80046(4) 0.0448(2) Uani 1 1 d . . . . .
O17 O 0.28640(5) 0.36176(5) 0.62217(3) 0.02854(19) Uani 1 1 d . . . . .
O25 O 0.43996(7) 0.06077(6) 0.81162(4) 0.0420(2) Uani 1 1 d . . . . .
O33 O 0.41163(8) 0.12136(7) 0.48493(4) 0.0493(3) Uani 1 1 d . . . . .
N1 N 0.32510(6) 0.48843(6) 0.78504(4) 0.0260(2) Uani 1 1 d . . . . .
N40 N 0.42273(6) 0.22474(6) 0.65881(4) 0.0253(2) Uani 1 1 d . . . . .
C2 C 0.30298(8) 0.53213(8) 0.84220(5) 0.0294(3) Uani 1 1 d . . . . .
C3 C 0.26087(9) 0.48298(9) 0.89021(5) 0.0360(3) Uani 1 1 d . . . . .
H3 H 0.242745 0.420330 0.884440 0.043 Uiso 1 1 calc R U . . .
C4 C 0.24571(10) 0.52611(11) 0.94625(6) 0.0451(3) Uani 1 1 d . . . . .
H4 H 0.218860 0.491697 0.979157 0.054 Uiso 1 1 calc R U . . .
C5 C 0.26864(10) 0.61819(11) 0.95569(6) 0.0474(4) Uani 1 1 d . . . . .
H5 H 0.261055 0.645720 0.995152 0.057 Uiso 1 1 calc R U . . .
C6 C 0.30251(9) 0.66893(10) 0.90698(6) 0.0418(3) Uani 1 1 d . . . . .
H6 H 0.315211 0.732949 0.912301 0.050 Uiso 1 1 calc R U . . .
C7 C 0.31861(8) 0.62744(9) 0.84947(5) 0.0327(3) Uani 1 1 d . . . . .
C8 C 0.33934(8) 0.68689(8) 0.79602(6) 0.0327(3) Uani 1 1 d . . . . .
C10 C 0.33154(7) 0.64033(8) 0.73607(5) 0.0278(2) Uani 1 1 d . . . . .
C11 C 0.32844(8) 0.69316(8) 0.68239(6) 0.0319(3) Uani 1 1 d . . . . .
H11 H 0.333140 0.758569 0.685221 0.038 Uiso 1 1 calc R U . . .
C12 C 0.31867(9) 0.65242(8) 0.62510(5) 0.0337(3) Uani 1 1 d . . . . .
H12 H 0.315465 0.689317 0.588918 0.040 Uiso 1 1 calc R U . . .
C13 C 0.31366(8) 0.55732(8) 0.62132(5) 0.0296(3) Uani 1 1 d . . . . .
H13 H 0.306837 0.528884 0.582083 0.035 Uiso 1 1 calc R U . . .
C14 C 0.31840(7) 0.50221(8) 0.67381(5) 0.0251(2) Uani 1 1 d . . . . .
C15 C 0.32583(7) 0.54361(8) 0.73210(5) 0.0250(2) Uani 1 1 d . . . . .
C16 C 0.31719(7) 0.40142(8) 0.66792(5) 0.0246(2) Uani 1 1 d . . . . .
C18 C 0.35821(7) 0.35268(7) 0.72150(5) 0.0243(2) Uani 1 1 d . . . . .
C19 C 0.39688(7) 0.26241(7) 0.71622(5) 0.0248(2) Uani 1 1 d . . . . .
C20 C 0.40892(8) 0.20869(8) 0.76926(5) 0.0274(2) Uani 1 1 d . . . . .
C21 C 0.40031(8) 0.25193(8) 0.82684(5) 0.0304(3) Uani 1 1 d . . . . .
H21 H 0.409936 0.216144 0.863038 0.036 Uiso 1 1 calc R U . . .
C22 C 0.37865(8) 0.34339(8) 0.83291(5) 0.0298(3) Uani 1 1 d . . . . .
H22 H 0.380917 0.372234 0.872246 0.036 Uiso 1 1 calc R U . . .
C23 C 0.35279(7) 0.39491(7) 0.78012(5) 0.0254(2) Uani 1 1 d . . . . .
C24 C 0.42675(8) 0.10872(8) 0.76553(5) 0.0308(3) Uani 1 1 d . . . . .
C26 C 0.42279(8) 0.06972(8) 0.70324(6) 0.0301(3) Uani 1 1 d . . . . .
C27 C 0.42120(8) -0.02593(8) 0.69407(6) 0.0356(3) Uani 1 1 d . . . . .
H27 H 0.420740 -0.066018 0.728775 0.043 Uiso 1 1 calc R U . . .
C28 C 0.42030(8) -0.06319(8) 0.63550(7) 0.0388(3) Uani 1 1 d . . . . .
H28 H 0.418838 -0.128383 0.630070 0.047 Uiso 1 1 calc R U . . .
C29 C 0.42152(8) -0.00545(8) 0.58483(6) 0.0359(3) Uani 1 1 d . . . . .
H29 H 0.421105 -0.031361 0.544575 0.043 Uiso 1 1 calc R U . . .
C30 C 0.42336(8) 0.09010(8) 0.59187(6) 0.0312(3) Uani 1 1 d . . . . .
C31 C 0.42304(7) 0.12877(7) 0.65149(5) 0.0272(2) Uani 1 1 d . . . . .
C32 C 0.42685(8) 0.15010(8) 0.53709(5) 0.0338(3) Uani 1 1 d . . . . .
C34 C 0.45752(8) 0.24505(8) 0.54967(5) 0.0297(3) Uani 1 1 d . . . . .
C35 C 0.49252(9) 0.29925(9) 0.50143(5) 0.0359(3) Uani 1 1 d . . . . .
H35 H 0.490957 0.276085 0.460447 0.043 Uiso 1 1 calc R U . . .
C36 C 0.52899(9) 0.38521(9) 0.51255(5) 0.0372(3) Uani 1 1 d . . . . .
H36 H 0.551131 0.422303 0.479432 0.045 Uiso 1 1 calc R U . . .
C37 C 0.53336(8) 0.41795(8) 0.57320(5) 0.0315(3) Uani 1 1 d . . . . .
H37 H 0.559435 0.477255 0.581158 0.038 Uiso 1 1 calc R U . . .
C38 C 0.50039(8) 0.36538(7) 0.62145(5) 0.0265(2) Uani 1 1 d . . . . .
H38 H 0.505680 0.387641 0.662522 0.032 Uiso 1 1 calc R U . . .
C39 C 0.45919(7) 0.27945(7) 0.61018(5) 0.0254(2) Uani 1 1 d . . . . .


_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
O9 C8 1.2250(15) . ?
O17 C16 1.2267(13) . ?
O25 C24 1.2309(14) . ?
O33 C32 1.2244(14) . ?
N1 C2 1.4265(14) . ?
N1 C15 1.3981(14) . ?
N1 C23 1.4122(14) . ?
N40 C19 1.4078(14) . ?
N40 C31 1.3966(14) . ?
N40 C39 1.4165(13) . ?
C2 C3 1.3955(17) . ?
C2 C7 1.4046(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.3828(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.4027(16) . ?
C7 C8 1.4729(17) . ?
C8 C10 1.4682(16) . ?
C10 C11 1.3931(16) . ?
C10 C15 1.4032(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.3818(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.3791(16) . ?
C13 H13 0.9500 . ?
C13 C14 1.3912(15) . ?
C14 C15 1.4025(15) . ?
C14 C16 1.4628(15) . ?
C16 C18 1.4789(14) . ?
C18 C19 1.4207(15) . ?
C18 C23 1.4124(15) . ?
C19 C20 1.3983(15) . ?
C20 C21 1.4019(16) . ?
C20 C24 1.4696(16) . ?
C21 H21 0.9500 . ?
C21 C22 1.3641(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.4145(15) . ?
C24 C26 1.4650(17) . ?
C26 C27 1.3972(16) . ?
C26 C31 1.4101(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.3797(19) . ?
C28 H28 0.9500 . ?
C28 C29 1.3801(18) . ?
C29 H29 0.9500 . ?
C29 C30 1.3900(16) . ?
C30 C31 1.4085(16) . ?
C30 C32 1.4718(17) . ?
C32 C34 1.4659(16) . ?
C34 C35 1.3986(17) . ?
C34 C39 1.4036(15) . ?
C35 H35 0.9500 . ?
C35 C36 1.3681(18) . ?
C36 H36 0.9500 . ?
C36 C37 1.3991(16) . ?
C37 H37 0.9500 . ?
C37 C38 1.3756(15) . ?
C38 H38 0.9500 . ?
C38 C39 1.3951(15) . ?

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 N1 C2 117.55(9) . . ?
C15 N1 C23 118.83(9) . . ?
C23 N1 C2 123.44(9) . . ?
C19 N40 C39 122.55(9) . . ?
C31 N40 C19 119.06(9) . . ?
C31 N40 C39 117.96(9) . . ?
C3 C2 N1 121.17(11) . . ?
C3 C2 C7 118.92(11) . . ?
C7 C2 N1 119.81(10) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.54(12) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.76(13) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.82(11) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.84(13) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C8 121.05(10) . . ?
C6 C7 C2 119.57(12) . . ?
C6 C7 C8 118.87(11) . . ?
O9 C8 C7 123.17(11) . . ?
O9 C8 C10 122.18(11) . . ?
C10 C8 C7 114.47(10) . . ?
C11 C10 C8 119.41(10) . . ?
C11 C10 C15 119.55(10) . . ?
C15 C10 C8 121.04(10) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.39(11) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 118.92(10) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.32(11) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C15 119.78(10) . . ?
C13 C14 C16 119.89(10) . . ?
C15 C14 C16 120.32(9) . . ?
N1 C15 C10 121.24(10) . . ?
N1 C15 C14 119.73(10) . . ?
C14 C15 C10 119.01(10) . . ?
O17 C16 C14 122.72(10) . . ?
O17 C16 C18 123.61(10) . . ?
C14 C16 C18 113.66(9) . . ?
C19 C18 C16 121.81(9) . . ?
C23 C18 C16 118.67(9) . . ?
C23 C18 C19 119.38(9) . . ?
N40 C19 C18 121.84(9) . . ?
C20 C19 N40 118.73(10) . . ?
C20 C19 C18 119.43(10) . . ?
C19 C20 C21 118.32(10) . . ?
C19 C20 C24 121.48(10) . . ?
C21 C20 C24 120.17(10) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 C20 122.54(10) . . ?
C22 C21 H21 118.7 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.41(10) . . ?
C23 C22 H22 120.3 . . ?
N1 C23 C18 119.81(9) . . ?
N1 C23 C22 121.03(10) . . ?
C18 C23 C22 119.13(10) . . ?
O25 C24 C20 122.38(11) . . ?
O25 C24 C26 122.55(11) . . ?
C26 C24 C20 115.00(9) . . ?
C27 C26 C24 120.85(11) . . ?
C27 C26 C31 119.07(11) . . ?
C31 C26 C24 120.05(10) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.17(12) . . ?
C28 C27 H27 119.4 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.78(11) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 120.93(12) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C31 119.68(11) . . ?
C29 C30 C32 119.85(11) . . ?
C31 C30 C32 120.47(10) . . ?
N40 C31 C26 120.73(10) . . ?
N40 C31 C30 119.91(10) . . ?
C30 C31 C26 119.36(10) . . ?
O33 C32 C30 122.66(11) . . ?
O33 C32 C34 122.85(11) . . ?
C34 C32 C30 114.31(10) . . ?
C35 C34 C32 119.42(10) . . ?
C35 C34 C39 119.66(11) . . ?
C39 C34 C32 120.72(10) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.79(11) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.33(11) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.87(11) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.12(10) . . ?
C39 C38 H38 119.9 . . ?
C34 C39 N40 119.48(10) . . ?
C38 C39 N40 121.37(9) . . ?
C38 C39 C34 119.10(10) . . ?

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
O9 C8 C10 C11 -9.75(17) . . . . ?
O9 C8 C10 C15 171.17(11) . . . . ?
O17 C16 C18 C19 23.70(16) . . . . ?
O17 C16 C18 C23 -151.97(10) . . . . ?
O25 C24 C26 C27 8.77(17) . . . . ?
O25 C24 C26 C31 -169.54(11) . . . . ?
O33 C32 C34 C35 -15.71(18) . . . . ?
O33 C32 C34 C39 169.42(12) . . . . ?
N1 C2 C3 C4 176.06(11) . . . . ?
N1 C2 C7 C6 -175.88(10) . . . . ?
N1 C2 C7 C8 12.37(16) . . . . ?
N40 C19 C20 C21 168.01(10) . . . . ?
N40 C19 C20 C24 -14.19(15) . . . . ?
C2 N1 C15 C10 17.79(14) . . . . ?
C2 N1 C15 C14 -160.61(10) . . . . ?
C2 N1 C23 C18 169.42(10) . . . . ?
C2 N1 C23 C22 -12.90(15) . . . . ?
C2 C3 C4 C5 2.0(2) . . . . ?
C2 C7 C8 O9 -178.24(11) . . . . ?
C2 C7 C8 C10 6.49(15) . . . . ?
C3 C2 C7 C6 7.77(17) . . . . ?
C3 C2 C7 C8 -163.98(11) . . . . ?
C3 C4 C5 C6 3.6(2) . . . . ?
C4 C5 C6 C7 -3.4(2) . . . . ?
C5 C6 C7 C2 -2.23(18) . . . . ?
C5 C6 C7 C8 169.70(12) . . . . ?
C6 C7 C8 O9 9.95(18) . . . . ?
C6 C7 C8 C10 -165.32(11) . . . . ?
C7 C2 C3 C4 -7.64(17) . . . . ?
C7 C8 C10 C11 165.58(10) . . . . ?
C7 C8 C10 C15 -13.51(15) . . . . ?
C8 C10 C11 C12 -178.30(11) . . . . ?
C8 C10 C15 N1 1.55(16) . . . . ?
C8 C10 C15 C14 179.96(10) . . . . ?
C10 C11 C12 C13 -1.19(17) . . . . ?
C11 C10 C15 N1 -177.54(10) . . . . ?
C11 C10 C15 C14 0.87(15) . . . . ?
C11 C12 C13 C14 -0.11(18) . . . . ?
C12 C13 C14 C15 1.77(17) . . . . ?
C12 C13 C14 C16 -177.21(11) . . . . ?
C13 C14 C15 N1 176.31(10) . . . . ?
C13 C14 C15 C10 -2.13(15) . . . . ?
C13 C14 C16 O17 -21.04(16) . . . . ?
C13 C14 C16 C18 157.75(10) . . . . ?
C14 C16 C18 C19 -155.08(10) . . . . ?
C14 C16 C18 C23 29.25(13) . . . . ?
C15 N1 C2 C3 151.55(11) . . . . ?
C15 N1 C2 C7 -24.72(14) . . . . ?
C15 N1 C23 C18 -15.50(14) . . . . ?
C15 N1 C23 C22 162.17(10) . . . . ?
C15 C10 C11 C12 0.80(16) . . . . ?
C15 C14 C16 O17 159.99(10) . . . . ?
C15 C14 C16 C18 -21.22(14) . . . . ?
C16 C14 C15 N1 -4.72(15) . . . . ?
C16 C14 C15 C10 176.85(10) . . . . ?
C16 C18 C19 N40 18.22(15) . . . . ?
C16 C18 C19 C20 -161.10(10) . . . . ?
C16 C18 C23 N1 -11.79(15) . . . . ?
C16 C18 C23 C22 170.49(10) . . . . ?
C18 C19 C20 C21 -12.65(15) . . . . ?
C18 C19 C20 C24 165.15(10) . . . . ?
C19 N40 C31 C26 -16.99(15) . . . . ?
C19 N40 C31 C30 162.83(10) . . . . ?
C19 N40 C39 C34 -161.24(10) . . . . ?
C19 N40 C39 C38 21.47(15) . . . . ?
C19 C18 C23 N1 172.43(9) . . . . ?
C19 C18 C23 C22 -5.29(15) . . . . ?
C19 C20 C21 C22 1.53(17) . . . . ?
C19 C20 C24 O25 178.05(11) . . . . ?
C19 C20 C24 C26 -4.97(15) . . . . ?
C20 C21 C22 C23 7.74(17) . . . . ?
C20 C24 C26 C27 -168.21(10) . . . . ?
C20 C24 C26 C31 13.48(15) . . . . ?
C21 C20 C24 O25 -4.19(17) . . . . ?
C21 C20 C24 C26 172.79(10) . . . . ?
C21 C22 C23 N1 176.62(10) . . . . ?
C21 C22 C23 C18 -5.69(16) . . . . ?
C23 N1 C2 C3 -33.32(16) . . . . ?
C23 N1 C2 C7 150.41(11) . . . . ?
C23 N1 C15 C10 -157.57(10) . . . . ?
C23 N1 C15 C14 24.03(14) . . . . ?
C23 C18 C19 N40 -166.13(9) . . . . ?
C23 C18 C19 C20 14.55(15) . . . . ?
C24 C20 C21 C22 -176.30(11) . . . . ?
C24 C26 C27 C28 -178.05(10) . . . . ?
C24 C26 C31 N40 -2.93(15) . . . . ?
C24 C26 C31 C30 177.24(10) . . . . ?
C26 C27 C28 C29 0.38(17) . . . . ?
C27 C26 C31 N40 178.73(10) . . . . ?
C27 C26 C31 C30 -1.10(16) . . . . ?
C27 C28 C29 C30 -0.21(18) . . . . ?
C28 C29 C30 C31 -0.62(17) . . . . ?
C28 C29 C30 C32 178.58(11) . . . . ?
C29 C30 C31 N40 -178.55(10) . . . . ?
C29 C30 C31 C26 1.28(16) . . . . ?
C29 C30 C32 O33 13.28(18) . . . . ?
C29 C30 C32 C34 -161.99(11) . . . . ?
C30 C32 C34 C35 159.54(11) . . . . ?
C30 C32 C34 C39 -15.32(16) . . . . ?
C31 N40 C19 C18 -153.87(10) . . . . ?
C31 N40 C19 C20 25.45(14) . . . . ?
C31 N40 C39 C34 26.35(14) . . . . ?
C31 N40 C39 C38 -150.94(10) . . . . ?
C31 C26 C27 C28 0.28(17) . . . . ?
C31 C30 C32 O33 -167.52(12) . . . . ?
C31 C30 C32 C34 17.21(15) . . . . ?
C32 C30 C31 N40 2.24(16) . . . . ?
C32 C30 C31 C26 -177.93(10) . . . . ?
C32 C34 C35 C36 -174.47(12) . . . . ?
C32 C34 C39 N40 -5.84(16) . . . . ?
C32 C34 C39 C38 171.52(10) . . . . ?
C34 C35 C36 C37 1.66(19) . . . . ?
C35 C34 C39 N40 179.31(10) . . . . ?
C35 C34 C39 C38 -3.33(16) . . . . ?
C35 C36 C37 C38 -0.87(19) . . . . ?
C36 C37 C38 C39 -2.06(17) . . . . ?
C37 C38 C39 N40 -178.57(10) . . . . ?
C37 C38 C39 C34 4.12(16) . . . . ?
C39 N40 C19 C18 33.80(15) . . . . ?
C39 N40 C19 C20 -146.88(10) . . . . ?
C39 N40 C31 C26 155.69(10) . . . . ?
C39 N40 C31 C30 -24.48(14) . . . . ?
C39 C34 C35 C36 0.45(18) . . . . ?


_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_preparation       Luminescent
