# Electronic Supplementary Material (ESI) for Photochemical & Photobiological Sciences.
# This journal is © The Royal Society of Chemistry and Owner Societies 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_db41
_database_code_depnum_ccdc_archive 'CCDC 1537786'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.	2019-03-11 downloaded from the CCDC.
;
_audit_creation_date             2017-03-14
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C19 H10 N6 O2), C3 H6 N O'
_chemical_formula_sum            'C41 H26 N13 O5'
_chemical_formula_weight         780.75
_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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5300(7)
_cell_length_b                   13.3747(7)
_cell_length_c                   13.8179(8)
_cell_angle_alpha                62.734(2)
_cell_angle_beta                 68.276(2)
_cell_angle_gamma                76.955(2)
_cell_volume                     1907.76(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5914
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      23.09
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1085 before and 0.0546 after correction. The Ratio of minimum to maximum transmission is 0.8974. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            32913
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.370
_diffrn_ambient_temperature      300.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3958
_reflns_number_total             7718
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         7718
_refine_ls_number_restraints     160
_refine_ls_R_factor_all          0.1642
_refine_ls_R_factor_gt           0.0845
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1603P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2369
_refine_ls_wR_factor_ref         0.2692
_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. Restrained distances
 N13-C40
 1.44 with sigma of 0.01
 N13-C39
 1.44 with sigma of 0.01
 N13-C41
 1.3 with sigma of 0.01
 O5-C41
 1.2 with sigma of 0.01
 N13-O5
 0.04 with sigma of 2.23
 C40-C39
 0.04 with sigma of 2.45
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C19(H19), C37(H37), C18(H18), C38(H38), C4(H4), C9(H9), C12(H12), C2(H2),
 C21(H21), C11(H11), C3(H3), C10(H10), C1(H1), C22(H22), C23(H23), C29(H29),
 C20(H20), C28(H28), C30(H30), C31(H31)
4.b Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O4 O 0.2814(2) 0.1996(2) 0.3299(2) 0.0774(7) Uani 1 1 d . U . . .
O2 O 0.6963(2) 0.5603(2) 0.16047(18) 0.0751(7) Uani 1 1 d . U . . .
O3 O 0.0433(2) 0.1601(2) 0.6801(2) 0.0798(7) Uani 1 1 d . U . . .
N11 N 0.1550(2) 0.1833(2) 0.5015(2) 0.0586(7) Uani 1 1 d . U . . .
N5 N 0.5423(2) 0.6730(2) 0.21096(19) 0.0581(7) Uani 1 1 d . U . . .
O1 O 0.3830(2) 0.7838(2) 0.25266(19) 0.0856(8) Uani 1 1 d . U . . .
N4 N 0.5545(2) 0.7379(2) 0.09597(19) 0.0611(7) Uani 1 1 d . U . . .
C34 C 0.0322(2) 0.0363(2) 0.5006(2) 0.0464(7) Uani 1 1 d . U . . .
C15 C 0.5078(2) 0.5350(2) 0.4413(2) 0.0431(7) Uani 1 1 d . U . . .
N2 N 0.5910(3) 0.8777(3) -0.0727(2) 0.0766(9) Uani 1 1 d . U . . .
N3 N 0.5230(3) 0.8071(3) -0.0679(2) 0.0777(9) Uani 1 1 d . U . . .
C14 C 0.5982(2) 0.5043(2) 0.3595(2) 0.0483(7) Uani 1 1 d . U . . .
N10 N 0.2209(2) 0.2534(2) 0.5030(2) 0.0700(8) Uani 1 1 d . U . . .
C16 C 0.4337(2) 0.6314(2) 0.4095(2) 0.0485(7) Uani 1 1 d . U . . .
N1 N 0.7255(3) 0.8174(3) 0.1382(2) 0.0756(8) Uani 1 1 d . U . . .
C33 C -0.0073(2) 0.0691(2) 0.5928(2) 0.0517(7) Uani 1 1 d . U . . .
C19 C 0.6676(3) 0.4088(3) 0.3924(3) 0.0585(8) Uani 1 1 d . U . . .
H19 H 0.725709 0.388888 0.337506 0.070 Uiso 1 1 calc R . . . .
C35 C 0.1334(2) 0.0754(2) 0.4099(2) 0.0520(7) Uani 1 1 d . U . . .
N6 N 0.4426(3) 0.5369(3) 0.1620(3) 0.0778(8) Uani 1 1 d . U . . .
C17 C 0.4470(3) 0.7037(3) 0.2878(3) 0.0569(8) Uani 1 1 d . U . . .
C6 C 0.6090(3) 0.8357(3) 0.0274(3) 0.0615(8) Uani 1 1 d . U . . .
C36 C 0.1985(3) 0.1568(3) 0.4064(3) 0.0563(8) Uani 1 1 d . U . . .
C32 C 0.0622(3) 0.1406(3) 0.5980(3) 0.0562(8) Uani 1 1 d . U . . .
C37 C 0.1711(3) 0.0407(3) 0.3233(3) 0.0660(9) Uani 1 1 d . U . . .
H37 H 0.239204 0.065727 0.264781 0.079 Uiso 1 1 calc R . . . .
N8 N 0.3519(3) 0.3123(4) 0.5276(3) 0.1025(12) Uani 1 1 d . U . . .
C18 C 0.3485(3) 0.6594(3) 0.4910(3) 0.0603(8) Uani 1 1 d . U . . .
H18 H 0.300621 0.724423 0.468990 0.072 Uiso 1 1 calc R . . . .
C13 C 0.6196(3) 0.5781(3) 0.2358(2) 0.0566(8) Uani 1 1 d . U . . .
C5 C 0.6794(3) 0.8861(3) 0.0547(3) 0.0631(8) Uani 1 1 d . U . . .
C38 C -0.1080(3) 0.0319(3) 0.6777(3) 0.0669(9) Uani 1 1 d . U . . .
H38 H -0.134603 0.055352 0.736917 0.080 Uiso 1 1 calc R . . . .
C7 C 0.5002(3) 0.7236(3) 0.0338(3) 0.0663(9) Uani 1 1 d . U . . .
N7 N 0.3174(3) 0.0262(3) 0.5918(3) 0.0983(11) Uani 1 1 d . U . . .
N9 N 0.2853(4) 0.4058(4) 0.4749(4) 0.1134(13) Uani 1 1 d . U . . .
C8 C 0.4332(3) 0.6298(3) 0.0689(3) 0.0681(9) Uani 1 1 d . U . . .
C26 C 0.2071(3) 0.3707(3) 0.4600(4) 0.0798(11) Uani 1 1 d . U . . .
C25 C 0.3121(3) 0.2224(4) 0.5427(3) 0.0820(11) Uani 1 1 d . U . . .
N12 N 0.0400(4) 0.3944(3) 0.4111(4) 0.1117(12) Uani 1 1 d . U . . .
C4 C 0.7007(4) 0.9996(3) -0.0096(3) 0.0833(11) Uani 1 1 d . U . . .
H4 H 0.666702 1.044953 -0.066715 0.100 Uiso 1 1 calc R . . . .
C9 C 0.3707(4) 0.6381(4) 0.0019(4) 0.0935(12) Uani 1 1 d . U . . .
H9 H 0.365290 0.704427 -0.061582 0.112 Uiso 1 1 calc R . . . .
C27 C 0.1238(4) 0.4428(3) 0.4013(4) 0.0883(11) Uani 1 1 d . U . . .
C24 C 0.3580(3) 0.1093(4) 0.5933(3) 0.0834(11) Uani 1 1 d . U . . .
C12 C 0.3878(4) 0.4495(3) 0.1875(4) 0.0904(12) Uani 1 1 d . U . . .
H12 H 0.392504 0.384384 0.252339 0.108 Uiso 1 1 calc R . . . .
C2 C 0.7948(4) 0.8637(4) 0.1577(4) 0.0882(11) Uani 1 1 d . U . . .
H2 H 0.827094 0.818031 0.216063 0.106 Uiso 1 1 calc R . . . .
C21 C 0.4493(4) -0.1043(5) 0.6883(4) 0.1172(17) Uani 1 1 d . U . . .
H21 H 0.477853 -0.178273 0.721835 0.141 Uiso 1 1 calc R . . . .
C11 C 0.3252(4) 0.4482(4) 0.1255(5) 0.1028(14) Uani 1 1 d . U . . .
H11 H 0.290181 0.383887 0.146477 0.123 Uiso 1 1 calc R . . . .
C3 C 0.7726(4) 1.0423(4) 0.0134(5) 0.1075(14) Uani 1 1 d . U . . .
H3 H 0.788463 1.117849 -0.028001 0.129 Uiso 1 1 calc R . . . .
C10 C 0.3156(4) 0.5435(5) 0.0326(4) 0.1038(14) Uani 1 1 d . U . . .
H10 H 0.272457 0.545847 -0.010659 0.125 Uiso 1 1 calc R . . . .
C1 C 0.8215(4) 0.9737(5) 0.0977(5) 0.1058(14) Uani 1 1 d . U . . .
H1 H 0.871699 1.001306 0.113797 0.127 Uiso 1 1 calc R . . . .
C22 C 0.4894(6) -0.0186(6) 0.6868(5) 0.1313(19) Uani 1 1 d . U . . .
H22 H 0.547746 -0.033401 0.718948 0.158 Uiso 1 1 calc R . . . .
N13 N 0.0066(5) 0.7231(5) 0.8712(6) 0.164(2) Uani 1 1 d D U . . .
C23 C 0.4476(4) 0.0870(6) 0.6404(4) 0.1095(15) Uani 1 1 d . U . . .
H23 H 0.477228 0.145670 0.638929 0.131 Uiso 1 1 calc R . . . .
C29 C 0.0600(7) 0.6212(5) 0.2830(6) 0.153(3) Uani 1 1 d . U . . .
H29 H 0.067691 0.697901 0.237654 0.183 Uiso 1 1 calc R . . . .
C20 C 0.3618(5) -0.0775(5) 0.6369(5) 0.1247(17) Uani 1 1 d . U . . .
H20 H 0.334512 -0.135370 0.634808 0.150 Uiso 1 1 calc R . . . .
O5 O 0.1176(5) 0.7635(5) 0.6865(6) 0.221(2) Uani 1 1 d D U . . .
C28 C 0.1414(6) 0.5573(4) 0.3414(5) 0.133(2) Uani 1 1 d . U . . .
H28 H 0.201217 0.588976 0.339871 0.159 Uiso 1 1 calc R . . . .
C30 C -0.0290(7) 0.5720(7) 0.2923(7) 0.170(3) Uani 1 1 d . U . . .
H30 H -0.084042 0.614051 0.256068 0.204 Uiso 1 1 calc R . . . .
C31 C -0.0347(6) 0.4621(6) 0.3549(6) 0.157(2) Uani 1 1 d . U . . .
H31 H -0.095561 0.428737 0.360438 0.188 Uiso 1 1 calc R . . . .
C40 C -0.1001(9) 0.6776(12) 0.9257(12) 0.367(9) Uani 1 1 d D U . . .
H40A H -0.159627 0.737360 0.914665 0.550 Uiso 1 1 calc GR . . . .
H40B H -0.110036 0.635552 1.006024 0.550 Uiso 1 1 calc GR . . . .
H40C H -0.104344 0.628574 0.893999 0.550 Uiso 1 1 calc GR . . . .
C39 C 0.0439(16) 0.7836(13) 0.9128(16) 0.410(10) Uani 1 1 d D U . . .
H39A H 0.116595 0.813339 0.860830 0.615 Uiso 1 1 calc GR . . . .
H39B H 0.052228 0.734072 0.986701 0.615 Uiso 1 1 calc GR . . . .
H39C H -0.011914 0.844481 0.918944 0.615 Uiso 1 1 calc GR . . . .
C41 C 0.0452(12) 0.7308(12) 0.7717(8) 0.351(9) Uani 1 1 d D 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
O4 C36 1.194(3) . ?
O2 C13 1.202(3) . ?
O3 C32 1.206(3) . ?
N11 N10 1.394(3) . ?
N11 C36 1.399(4) . ?
N11 C32 1.383(4) . ?
N5 N4 1.385(3) . ?
N5 C17 1.400(4) . ?
N5 C13 1.400(4) . ?
O1 C17 1.204(4) . ?
N4 C6 1.366(4) . ?
N4 C7 1.371(4) . ?
C34 C34 1.405(5) 2_556 ?
C34 C33 1.416(4) . ?
C34 C35 1.406(4) . ?
C15 C15 1.414(5) 2_666 ?
C15 C14 1.413(4) . ?
C15 C16 1.401(4) . ?
N2 N3 1.373(4) . ?
N2 C6 1.319(4) . ?
N3 C7 1.309(4) . ?
C14 C19 1.362(4) . ?
C14 C13 1.484(4) . ?
N10 C26 1.394(5) . ?
N10 C25 1.349(5) . ?
C16 C17 1.472(4) . ?
C16 C18 1.366(4) . ?
N1 C5 1.339(4) . ?
N1 C2 1.335(4) . ?
C33 C32 1.470(4) . ?
C33 C38 1.367(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.401(4) 2_666 ?
C35 C36 1.475(4) . ?
C35 C37 1.364(4) . ?
N6 C8 1.339(4) . ?
N6 C12 1.330(5) . ?
C6 C5 1.456(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.392(4) 2_556 ?
N8 N9 1.391(5) . ?
N8 C25 1.305(5) . ?
C18 H18 0.9300 . ?
C5 C4 1.392(5) . ?
C38 H38 0.9300 . ?
C7 C8 1.459(5) . ?
N7 C24 1.334(5) . ?
N7 C20 1.318(6) . ?
N9 C26 1.291(5) . ?
C8 C9 1.373(5) . ?
C26 C27 1.460(6) . ?
C25 C24 1.429(6) . ?
N12 C27 1.290(5) . ?
N12 C31 1.345(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.361(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.394(6) . ?
C27 C28 1.391(6) . ?
C24 C23 1.408(6) . ?
C12 H12 0.9300 . ?
C12 C11 1.367(6) . ?
C2 H2 0.9300 . ?
C2 C1 1.364(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.339(7) . ?
C21 C20 1.415(7) . ?
C11 H11 0.9300 . ?
C11 C10 1.354(6) . ?
C3 H3 0.9300 . ?
C3 C1 1.367(7) . ?
C10 H10 0.9300 . ?
C1 H1 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.329(8) . ?
N13 C40 1.388(7) . ?
N13 C39 1.413(8) . ?
N13 C41 1.239(8) . ?
C23 H23 0.9300 . ?
C29 H29 0.9300 . ?
C29 C28 1.417(9) . ?
C29 C30 1.357(10) . ?
C20 H20 0.9300 . ?
O5 C41 1.147(8) . ?
C28 H28 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.324(9) . ?
C31 H31 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 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
N10 N11 C36 115.0(2) . . ?
C32 N11 N10 116.3(2) . . ?
C32 N11 C36 128.3(2) . . ?
N4 N5 C17 115.9(3) . . ?
N4 N5 C13 115.7(2) . . ?
C13 N5 C17 128.0(3) . . ?
C6 N4 N5 127.1(3) . . ?
C6 N4 C7 106.8(3) . . ?
C7 N4 N5 125.5(2) . . ?
C34 C34 C33 119.1(3) 2_556 . ?
C34 C34 C35 119.2(3) 2_556 . ?
C35 C34 C33 121.7(2) . . ?
C14 C15 C15 118.4(3) . 2_666 ?
C16 C15 C15 119.6(3) . 2_666 ?
C16 C15 C14 122.0(3) . . ?
C6 N2 N3 107.9(3) . . ?
C7 N3 N2 108.7(3) . . ?
C15 C14 C13 119.8(3) . . ?
C19 C14 C15 121.0(3) . . ?
C19 C14 C13 119.2(3) . . ?
N11 N10 C26 126.2(3) . . ?
C25 N10 N11 127.3(3) . . ?
C25 N10 C26 106.5(3) . . ?
C15 C16 C17 120.3(3) . . ?
C18 C16 C15 120.3(3) . . ?
C18 C16 C17 119.4(3) . . ?
C2 N1 C5 116.2(3) . . ?
C34 C33 C32 119.6(2) . . ?
C38 C33 C34 120.0(3) . . ?
C38 C33 C32 120.4(3) . . ?
C14 C19 H19 120.0 . . ?
C14 C19 C18 120.0(3) . 2_666 ?
C18 C19 H19 120.0 2_666 . ?
C34 C35 C36 120.0(2) . . ?
C37 C35 C34 120.6(2) . . ?
C37 C35 C36 119.4(3) . . ?
C12 N6 C8 116.2(3) . . ?
N5 C17 C16 115.0(3) . . ?
O1 C17 N5 120.2(3) . . ?
O1 C17 C16 124.8(3) . . ?
N4 C6 C5 127.5(3) . . ?
N2 C6 N4 108.4(3) . . ?
N2 C6 C5 124.1(3) . . ?
O4 C36 N11 120.6(3) . . ?
O4 C36 C35 124.7(3) . . ?
N11 C36 C35 114.7(2) . . ?
O3 C32 N11 121.0(3) . . ?
O3 C32 C33 123.9(3) . . ?
N11 C32 C33 115.1(2) . . ?
C35 C37 H37 119.9 . . ?
C35 C37 C38 120.3(3) . 2_556 ?
C38 C37 H37 119.9 2_556 . ?
C25 N8 N9 108.1(3) . . ?
C16 C18 C19 120.6(3) . 2_666 ?
C16 C18 H18 119.7 . . ?
C19 C18 H18 119.7 2_666 . ?
O2 C13 N5 120.9(3) . . ?
O2 C13 C14 124.3(3) . . ?
N5 C13 C14 114.7(3) . . ?
N1 C5 C6 117.0(3) . . ?
N1 C5 C4 123.3(3) . . ?
C4 C5 C6 119.6(3) . . ?
C33 C38 C37 120.8(3) . 2_556 ?
C33 C38 H38 119.6 . . ?
C37 C38 H38 119.6 2_556 . ?
N4 C7 C8 127.6(3) . . ?
N3 C7 N4 108.2(3) . . ?
N3 C7 C8 124.1(3) . . ?
C20 N7 C24 118.5(4) . . ?
C26 N9 N8 108.1(3) . . ?
N6 C8 C7 117.1(3) . . ?
N6 C8 C9 123.7(3) . . ?
C9 C8 C7 119.1(3) . . ?
N10 C26 C27 126.3(3) . . ?
N9 C26 N10 108.3(4) . . ?
N9 C26 C27 125.3(4) . . ?
N10 C25 C24 125.7(3) . . ?
N8 C25 N10 109.1(4) . . ?
N8 C25 C24 125.3(4) . . ?
C27 N12 C31 115.8(5) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 C5 118.1(4) . . ?
C3 C4 H4 120.9 . . ?
C8 C9 H9 121.2 . . ?
C8 C9 C10 117.6(4) . . ?
C10 C9 H9 121.2 . . ?
N12 C27 C26 116.8(4) . . ?
N12 C27 C28 126.1(5) . . ?
C28 C27 C26 117.1(5) . . ?
N7 C24 C25 119.0(3) . . ?
N7 C24 C23 120.7(5) . . ?
C23 C24 C25 120.2(4) . . ?
N6 C12 H12 117.6 . . ?
N6 C12 C11 124.8(4) . . ?
C11 C12 H12 117.6 . . ?
N1 C2 H2 117.9 . . ?
N1 C2 C1 124.3(4) . . ?
C1 C2 H2 117.9 . . ?
C22 C21 H21 121.4 . . ?
C22 C21 C20 117.3(6) . . ?
C20 C21 H21 121.4 . . ?
C12 C11 H11 121.0 . . ?
C10 C11 C12 118.0(4) . . ?
C10 C11 H11 121.0 . . ?
C4 C3 H3 120.1 . . ?
C4 C3 C1 119.8(4) . . ?
C1 C3 H3 120.1 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C2 C1 C3 118.4(4) . . ?
C2 C1 H1 120.8 . . ?
C3 C1 H1 120.8 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.4(6) . . ?
C23 C22 H22 119.3 . . ?
C40 N13 C39 121.6(12) . . ?
C41 N13 C40 110.7(11) . . ?
C41 N13 C39 124.7(12) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 C24 119.4(6) . . ?
C22 C23 H23 120.3 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C30 C29 C28 120.9(6) . . ?
N7 C20 C21 122.7(6) . . ?
N7 C20 H20 118.7 . . ?
C21 C20 H20 118.7 . . ?
C27 C28 C29 113.9(6) . . ?
C27 C28 H28 123.0 . . ?
C29 C28 H28 123.0 . . ?
C29 C30 H30 121.2 . . ?
C31 C30 C29 117.6(8) . . ?
C31 C30 H30 121.2 . . ?
N12 C31 H31 117.2 . . ?
C30 C31 N12 125.6(7) . . ?
C30 C31 H31 117.2 . . ?
N13 C40 H40A 109.5 . . ?
N13 C40 H40B 109.5 . . ?
N13 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N13 C39 H39A 109.5 . . ?
N13 C39 H39B 109.5 . . ?
N13 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O5 C41 N13 145.3(18) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H11 O4 0.93 2.59 3.226(6) 126.2 .
C40 H40B O2 0.96 2.60 3.242(11) 124.6 1_456

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
N11 N10 C26 N9 -178.8(3) . . . . ?
N11 N10 C26 C27 -2.5(6) . . . . ?
N11 N10 C25 N8 178.9(3) . . . . ?
N11 N10 C25 C24 -1.0(6) . . . . ?
N5 N4 C6 N2 -173.2(3) . . . . ?
N5 N4 C6 C5 8.8(6) . . . . ?
N5 N4 C7 N3 173.4(3) . . . . ?
N5 N4 C7 C8 -9.8(5) . . . . ?
N4 N5 C17 O1 -1.6(4) . . . . ?
N4 N5 C17 C16 178.2(2) . . . . ?
N4 N5 C13 O2 5.1(4) . . . . ?
N4 N5 C13 C14 -174.7(2) . . . . ?
N4 C6 C5 N1 22.1(5) . . . . ?
N4 C6 C5 C4 -161.3(3) . . . . ?
N4 C7 C8 N6 -13.9(5) . . . . ?
N4 C7 C8 C9 170.2(4) . . . . ?
C34 C34 C33 C32 177.0(3) 2_556 . . . ?
C34 C34 C33 C38 -1.4(5) 2_556 . . . ?
C34 C34 C35 C36 176.5(3) 2_556 . . . ?
C34 C34 C35 C37 -2.0(5) 2_556 . . . ?
C34 C33 C32 O3 -169.8(3) . . . . ?
C34 C33 C32 N11 8.6(4) . . . . ?
C34 C33 C38 C37 1.8(5) . . . 2_556 ?
C34 C35 C36 O4 -175.5(3) . . . . ?
C34 C35 C36 N11 3.8(4) . . . . ?
C34 C35 C37 C38 1.6(5) . . . 2_556 ?
C15 C15 C14 C19 1.0(4) 2_666 . . . ?
C15 C15 C14 C13 -177.8(3) 2_666 . . . ?
C15 C15 C16 C17 -178.5(3) 2_666 . . . ?
C15 C15 C16 C18 1.5(4) 2_666 . . . ?
C15 C14 C19 C18 -1.4(4) . . . 2_666 ?
C15 C14 C13 O2 177.9(3) . . . . ?
C15 C14 C13 N5 -2.3(4) . . . . ?
C15 C16 C17 N5 -4.8(4) . . . . ?
C15 C16 C17 O1 175.0(3) . . . . ?
C15 C16 C18 C19 -1.2(4) . . . 2_666 ?
N2 N3 C7 N4 -0.9(4) . . . . ?
N2 N3 C7 C8 -177.8(3) . . . . ?
N2 C6 C5 N1 -155.5(3) . . . . ?
N2 C6 C5 C4 21.1(5) . . . . ?
N3 N2 C6 N4 0.8(4) . . . . ?
N3 N2 C6 C5 178.8(3) . . . . ?
N3 C7 C8 N6 162.4(4) . . . . ?
N3 C7 C8 C9 -13.5(6) . . . . ?
C14 C15 C16 C17 1.0(4) . . . . ?
C14 C15 C16 C18 -178.9(3) . . . . ?
N10 N11 C36 O4 -5.3(5) . . . . ?
N10 N11 C36 C35 175.3(3) . . . . ?
N10 N11 C32 O3 -2.9(5) . . . . ?
N10 N11 C32 C33 178.6(3) . . . . ?
N10 C26 C27 N12 15.7(6) . . . . ?
N10 C26 C27 C28 -165.1(4) . . . . ?
N10 C25 C24 N7 7.6(6) . . . . ?
N10 C25 C24 C23 -174.6(4) . . . . ?
C16 C15 C14 C19 -178.5(2) . . . . ?
C16 C15 C14 C13 2.7(4) . . . . ?
N1 C5 C4 C3 0.4(6) . . . . ?
N1 C2 C1 C3 1.4(7) . . . . ?
C33 C34 C35 C36 -2.9(4) . . . . ?
C33 C34 C35 C37 178.5(3) . . . . ?
C19 C14 C13 O2 -0.9(5) . . . . ?
C19 C14 C13 N5 178.9(3) . . . . ?
C35 C34 C33 C32 -3.5(4) . . . . ?
C35 C34 C33 C38 178.1(3) . . . . ?
N6 C8 C9 C10 -0.9(6) . . . . ?
N6 C12 C11 C10 -1.6(7) . . . . ?
C17 N5 N4 C6 86.8(4) . . . . ?
C17 N5 N4 C7 -83.6(4) . . . . ?
C17 N5 C13 O2 177.8(3) . . . . ?
C17 N5 C13 C14 -2.1(4) . . . . ?
C17 C16 C18 C19 178.9(3) . . . 2_666 ?
C6 N4 C7 N3 1.4(4) . . . . ?
C6 N4 C7 C8 178.1(3) . . . . ?
C6 N2 N3 C7 0.1(4) . . . . ?
C6 C5 C4 C3 -175.9(4) . . . . ?
C36 N11 N10 C26 92.3(4) . . . . ?
C36 N11 N10 C25 -85.6(4) . . . . ?
C36 N11 C32 O3 170.3(3) . . . . ?
C36 N11 C32 C33 -8.2(5) . . . . ?
C36 C35 C37 C38 -177.0(3) . . . 2_556 ?
C32 N11 N10 C26 -93.6(4) . . . . ?
C32 N11 N10 C25 88.5(4) . . . . ?
C32 N11 C36 O4 -178.6(3) . . . . ?
C32 N11 C36 C35 2.1(5) . . . . ?
C32 C33 C38 C37 -176.5(3) . . . 2_556 ?
C37 C35 C36 O4 3.1(5) . . . . ?
C37 C35 C36 N11 -177.6(3) . . . . ?
N8 N9 C26 N10 0.2(5) . . . . ?
N8 N9 C26 C27 -176.2(4) . . . . ?
N8 C25 C24 N7 -172.3(4) . . . . ?
N8 C25 C24 C23 5.4(6) . . . . ?
C18 C16 C17 N5 175.1(2) . . . . ?
C18 C16 C17 O1 -5.0(5) . . . . ?
C13 N5 N4 C6 -99.6(4) . . . . ?
C13 N5 N4 C7 90.0(4) . . . . ?
C13 N5 C17 O1 -174.3(3) . . . . ?
C13 N5 C17 C16 5.5(4) . . . . ?
C13 C14 C19 C18 177.4(3) . . . 2_666 ?
C5 N1 C2 C1 -0.9(6) . . . . ?
C5 C4 C3 C1 0.1(7) . . . . ?
C38 C33 C32 O3 8.6(5) . . . . ?
C38 C33 C32 N11 -173.0(3) . . . . ?
C7 N4 C6 N2 -1.3(4) . . . . ?
C7 N4 C6 C5 -179.2(3) . . . . ?
C7 C8 C9 C10 174.7(4) . . . . ?
N7 C24 C23 C22 -2.1(7) . . . . ?
N9 N8 C25 N10 -0.6(5) . . . . ?
N9 N8 C25 C24 179.3(4) . . . . ?
N9 C26 C27 N12 -168.5(4) . . . . ?
N9 C26 C27 C28 10.7(6) . . . . ?
C8 N6 C12 C11 0.7(6) . . . . ?
C8 C9 C10 C11 0.0(7) . . . . ?
C26 N10 C25 N8 0.7(4) . . . . ?
C26 N10 C25 C24 -179.2(4) . . . . ?
C26 C27 C28 C29 177.6(4) . . . . ?
C25 N10 C26 N9 -0.6(4) . . . . ?
C25 N10 C26 C27 175.8(4) . . . . ?
C25 N8 N9 C26 0.3(5) . . . . ?
C25 C24 C23 C22 -179.8(5) . . . . ?
N12 C27 C28 C29 -3.3(7) . . . . ?
C4 C3 C1 C2 -0.9(7) . . . . ?
C27 N12 C31 C30 -0.4(10) . . . . ?
C24 N7 C20 C21 1.0(7) . . . . ?
C12 N6 C8 C7 -175.1(3) . . . . ?
C12 N6 C8 C9 0.6(5) . . . . ?
C12 C11 C10 C9 1.1(7) . . . . ?
C2 N1 C5 C6 176.4(3) . . . . ?
C2 N1 C5 C4 0.0(5) . . . . ?
C21 C22 C23 C24 1.0(8) . . . . ?
C22 C21 C20 N7 -2.0(8) . . . . ?
C29 C30 C31 N12 0.5(12) . . . . ?
C20 N7 C24 C25 178.8(4) . . . . ?
C20 N7 C24 C23 1.1(6) . . . . ?
C20 C21 C22 C23 0.9(8) . . . . ?
C28 C29 C30 C31 -2.0(11) . . . . ?
C30 C29 C28 C27 3.2(9) . . . . ?
C31 N12 C27 C26 -179.0(5) . . . . ?
C31 N12 C27 C28 1.9(8) . . . . ?
C40 N13 C41 O5 174(2) . . . . ?
C39 N13 C41 O5 13(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
_exptl_crystal_preparation       ', Luminescent'
