# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1503504'
_audit_update_record             
;
2016-09-09 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H34 N4, C H2 Cl2'
_chemical_formula_sum            'C55 H36 Cl2 N4 O0'
_chemical_formula_weight         823.78

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.3865(13)
_cell_length_b                   20.1765(16)
_cell_length_c                   12.7148(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.129(2)
_cell_angle_gamma                90.00
_cell_volume                     4161.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    551
_cell_measurement_theta_min      1.26
_cell_measurement_theta_max      25.31

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9609
_exptl_absorpt_correction_T_max  0.9609
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II Smart CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26839
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         25.31
_reflns_number_total             7469
_reflns_number_gt                4353
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1162P)²+3.4673P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0020(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7469
_refine_ls_number_parameters     551
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1315
_refine_ls_R_factor_gt           0.0783
_refine_ls_wR_factor_ref         0.2477
_refine_ls_wR_factor_gt          0.2100
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C55 C 0.3285(9) 0.8202(13) 0.6375(9) 0.46(2) Uani 1 1 d D . .
H55A H 0.3441 0.7773 0.6122 0.553 Uiso 1 1 calc R . .
H55B H 0.3810 0.8424 0.6569 0.553 Uiso 1 1 calc R . .
Cl1 Cl 0.3207(4) 0.8002(3) 0.7344(5) 0.321(3) Uani 1 1 d D . .
C1 C 0.2239(2) 0.37205(18) 0.4610(3) 0.0390(9) Uani 1 1 d . . .
C2 C 0.1897(2) 0.55421(19) 0.2999(3) 0.0397(9) Uani 1 1 d . . .
C3 C 0.2537(2) 0.51050(19) 0.2948(3) 0.0391(9) Uani 1 1 d . . .
C4 C 0.3564(2) 0.31544(18) 0.5159(3) 0.0398(9) Uani 1 1 d . . .
C5 C 0.2563(2) 0.46935(19) 0.2031(3) 0.0419(9) Uani 1 1 d . . .
C6 C 0.2200(2) 0.44774(18) 0.5779(3) 0.0394(9) Uani 1 1 d . . .
C7 C 0.2974(2) 0.36700(18) 0.5272(3) 0.0384(9) Uani 1 1 d . . .
C8 C 0.2607(3) 0.28035(19) 0.3531(3) 0.0467(10) Uani 1 1 d . . .
C9 C 0.3381(2) 0.27398(18) 0.4259(3) 0.0429(10) Uani 1 1 d . . .
C10 C 0.2814(2) 0.55823(18) 0.4454(3) 0.0375(9) Uani 1 1 d . . .
C11 C 0.3052(2) 0.58334(18) 0.6449(3) 0.0407(9) Uani 1 1 d . . .
C12 C 0.1279(2) 0.56838(19) 0.2112(3) 0.0408(9) Uani 1 1 d . . .
C13 C 0.2025(2) 0.32929(19) 0.3714(3) 0.0419(9) Uani 1 1 d . . .
C14 C 0.2233(2) 0.56098(19) 0.6700(3) 0.0405(9) Uani 1 1 d . . .
C15 C 0.1967(2) 0.4805(2) 0.1145(3) 0.0462(10) Uani 1 1 d . . .
C16 C 0.3604(2) 0.43551(18) 0.6848(3) 0.0398(9) Uani 1 1 d . . .
C17 C 0.1109(2) 0.4846(2) 0.6750(3) 0.0474(10) Uani 1 1 d . . .
H17 H 0.0869 0.4435 0.6577 0.057 Uiso 1 1 calc R . .
C18 C 0.4279(3) 0.3025(2) 0.5875(4) 0.0490(11) Uani 1 1 d . . .
H18 H 0.4386 0.3278 0.6490 0.059 Uiso 1 1 calc R . .
C19 C 0.1531(2) 0.62738(19) 0.4456(3) 0.0437(10) Uani 1 1 d . . .
C20 C 0.3150(3) 0.4183(2) 0.2027(4) 0.0491(11) Uani 1 1 d . . .
H20 H 0.3552 0.4122 0.2613 0.059 Uiso 1 1 calc R . .
C21 C 0.1344(2) 0.5323(2) 0.1164(3) 0.0462(10) Uani 1 1 d . . .
C22 C 0.1868(2) 0.49951(19) 0.6428(3) 0.0396(9) Uani 1 1 d . . .
C23 C 0.4358(2) 0.45376(19) 0.6560(4) 0.0472(10) Uani 1 1 d . . .
H23 H 0.4432 0.4553 0.5848 0.057 Uiso 1 1 calc R . .
C24 C 0.3614(3) 0.6067(2) 0.7300(3) 0.0500(11) Uani 1 1 d . . .
H24 H 0.3458 0.6076 0.7976 0.060 Uiso 1 1 calc R . .
C25 C 0.4388(3) 0.6283(2) 0.7167(4) 0.0550(11) Uani 1 1 d . . .
H25 H 0.4751 0.6430 0.7750 0.066 Uiso 1 1 calc R . .
C26 C 0.4624(3) 0.6283(2) 0.6174(4) 0.0554(12) Uani 1 1 d . . .
H26 H 0.5145 0.6433 0.6076 0.066 Uiso 1 1 calc R . .
C27 C 0.0796(3) 0.5490(2) 0.0255(4) 0.0588(12) Uani 1 1 d . . .
H27 H 0.0845 0.5275 -0.0380 0.071 Uiso 1 1 calc R . .
C28 C 0.3299(2) 0.58245(18) 0.5442(3) 0.0401(9) Uani 1 1 d . . .
C29 C 0.0796(2) 0.6013(2) 0.4679(3) 0.0484(10) Uani 1 1 d . . .
H29 H 0.0682 0.5565 0.4576 0.058 Uiso 1 1 calc R . .
C30 C 0.1811(3) 0.6051(2) 0.7282(3) 0.0503(11) Uani 1 1 d . . .
H30 H 0.2044 0.6462 0.7472 0.060 Uiso 1 1 calc R . .
C31 C 0.0648(3) 0.6162(2) 0.2103(4) 0.0507(11) Uani 1 1 d . . .
H31 H 0.0599 0.6396 0.2721 0.061 Uiso 1 1 calc R . .
C32 C 0.2398(3) 0.2387(2) 0.2643(4) 0.0600(12) Uani 1 1 d . . .
H32 H 0.2771 0.2064 0.2494 0.072 Uiso 1 1 calc R . .
C33 C 0.3128(3) 0.3778(2) 0.1163(4) 0.0598(12) Uani 1 1 d . . .
H33 H 0.3507 0.3435 0.1166 0.072 Uiso 1 1 calc R . .
C34 C 0.4819(3) 0.2540(2) 0.5697(4) 0.0580(12) Uani 1 1 d . . .
H34 H 0.5294 0.2471 0.6179 0.070 Uiso 1 1 calc R . .
C35 C 0.4082(2) 0.6056(2) 0.5327(4) 0.0474(10) Uani 1 1 d . . .
H35 H 0.4244 0.6058 0.4654 0.057 Uiso 1 1 calc R . .
C36 C 0.2543(3) 0.3876(3) 0.0285(4) 0.0667(14) Uani 1 1 d . . .
H36 H 0.2529 0.3596 -0.0298 0.080 Uiso 1 1 calc R . .
C37 C 0.3475(3) 0.4358(2) 0.7890(3) 0.0505(11) Uani 1 1 d . . .
H37 H 0.2963 0.4246 0.8071 0.061 Uiso 1 1 calc R . .
C38 C 0.4661(3) 0.2148(2) 0.4793(5) 0.0649(14) Uani 1 1 d . . .
H38 H 0.5033 0.1821 0.4662 0.078 Uiso 1 1 calc R . .
C39 C 0.0109(3) 0.6287(2) 0.1206(4) 0.0590(12) Uani 1 1 d . . .
H39 H -0.0313 0.6593 0.1219 0.071 Uiso 1 1 calc R . .
C40 C 0.1980(3) 0.4383(2) 0.0260(4) 0.0586(12) Uani 1 1 d . . .
H40 H 0.1602 0.4449 -0.0348 0.070 Uiso 1 1 calc R . .
C41 C 0.4997(3) 0.4696(2) 0.7349(5) 0.0646(14) Uani 1 1 d . . .
H41 H 0.5512 0.4805 0.7171 0.078 Uiso 1 1 calc R . .
C42 C 0.0707(3) 0.5289(2) 0.7313(4) 0.0562(12) Uani 1 1 d . . .
H42 H 0.0199 0.5181 0.7513 0.067 Uiso 1 1 calc R . .
C43 C 0.3961(3) 0.2246(2) 0.4101(4) 0.0564(12) Uani 1 1 d . . .
H43 H 0.3860 0.1978 0.3502 0.068 Uiso 1 1 calc R . .
C44 C 0.0233(3) 0.6425(3) 0.5056(4) 0.0614(13) Uani 1 1 d . . .
H44 H -0.0271 0.6259 0.5190 0.074 Uiso 1 1 calc R . .
C45 C 0.0197(3) 0.5953(2) 0.0270(4) 0.0638(13) Uani 1 1 d . . .
H45 H -0.0158 0.6047 -0.0350 0.077 Uiso 1 1 calc R . .
C46 C 0.1098(3) 0.2932(3) 0.2180(4) 0.0688(14) Uani 1 1 d . . .
H46 H 0.0602 0.2971 0.1728 0.083 Uiso 1 1 calc R . .
C47 C 0.4120(3) 0.4532(2) 0.8671(4) 0.0675(14) Uani 1 1 d . . .
H47 H 0.4040 0.4539 0.9381 0.081 Uiso 1 1 calc R . .
C48 C 0.1281(3) 0.3352(2) 0.3031(4) 0.0555(11) Uani 1 1 d . . .
H48 H 0.0906 0.3679 0.3154 0.067 Uiso 1 1 calc R . .
C49 C 0.1062(3) 0.5892(2) 0.7579(4) 0.0558(12) Uani 1 1 d . . .
H49 H 0.0794 0.6195 0.7962 0.067 Uiso 1 1 calc R . .
C50 C 0.1726(3) 0.6930(2) 0.4636(4) 0.0645(14) Uani 1 1 d . . .
H50 H 0.2227 0.7099 0.4494 0.077 Uiso 1 1 calc R . .
C51 C 0.4878(3) 0.4693(2) 0.8394(5) 0.0751(16) Uani 1 1 d . . .
H51 H 0.5311 0.4801 0.8919 0.090 Uiso 1 1 calc R . .
C52 C 0.1668(4) 0.2445(3) 0.2004(4) 0.0753(15) Uani 1 1 d . . .
H52 H 0.1544 0.2154 0.1436 0.090 Uiso 1 1 calc R . .
C53 C 0.1152(4) 0.7333(3) 0.5037(5) 0.0839(18) Uani 1 1 d . . .
H53 H 0.1272 0.7779 0.5171 0.101 Uiso 1 1 calc R . .
C54 C 0.0420(3) 0.7081(3) 0.5232(5) 0.0808(17) Uani 1 1 d . . .
H54 H 0.0039 0.7358 0.5489 0.097 Uiso 1 1 calc R . .
N1 N 0.20724(18) 0.58389(15) 0.3983(3) 0.0392(8) Uani 1 1 d . . .
N2 N 0.31099(19) 0.51375(15) 0.3842(2) 0.0406(8) Uani 1 1 d . . .
N3 N 0.17555(19) 0.42184(15) 0.4939(3) 0.0418(8) Uani 1 1 d . . .
N4 N 0.29534(18) 0.41621(15) 0.6028(3) 0.0379(8) Uani 1 1 d . . .
Cl2 Cl 0.30832(17) 0.85328(17) 0.5232(3) 0.1815(12) Uani 1 1 d 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
C55 Cl1 1.320(11) . ?
C55 Cl2 1.590(14) . ?
C1 C7 1.373(5) . ?
C1 N3 1.380(5) . ?
C1 C13 1.433(5) . ?
C2 C3 1.379(5) . ?
C2 N1 1.379(5) . ?
C2 C12 1.434(5) . ?
C3 N2 1.369(5) . ?
C3 C5 1.437(5) . ?
C4 C18 1.403(6) . ?
C4 C9 1.415(6) . ?
C4 C7 1.441(5) . ?
C5 C15 1.401(6) . ?
C5 C20 1.409(6) . ?
C6 N3 1.313(5) . ?
C6 N4 1.385(5) . ?
C6 C22 1.482(5) . ?
C7 N4 1.386(5) . ?
C8 C32 1.410(6) . ?
C8 C13 1.414(6) . ?
C8 C9 1.465(6) . ?
C9 C43 1.411(6) . ?
C10 N2 1.324(5) . ?
C10 N1 1.377(5) . ?
C10 C28 1.472(5) . ?
C11 C28 1.397(5) . ?
C11 C24 1.399(6) . ?
C11 C14 1.492(5) . ?
C12 C31 1.413(6) . ?
C12 C21 1.425(6) . ?
C13 C48 1.399(6) . ?
C14 C22 1.399(5) . ?
C14 C30 1.402(5) . ?
C15 C40 1.413(6) . ?
C15 C21 1.463(6) . ?
C16 C37 1.371(6) . ?
C16 C23 1.387(5) . ?
C16 N4 1.436(5) . ?
C17 C42 1.370(6) . ?
C17 C22 1.396(5) . ?
C18 C34 1.360(6) . ?
C19 C50 1.373(6) . ?
C19 C29 1.379(6) . ?
C19 N1 1.439(5) . ?
C20 C33 1.367(6) . ?
C21 C27 1.400(6) . ?
C23 C41 1.382(6) . ?
C24 C25 1.374(6) . ?
C25 C26 1.372(6) . ?
C26 C35 1.374(6) . ?
C27 C45 1.357(7) . ?
C28 C35 1.394(5) . ?
C29 C44 1.377(6) . ?
C30 C49 1.371(6) . ?
C31 C39 1.363(6) . ?
C32 C52 1.353(7) . ?
C33 C36 1.379(7) . ?
C34 C38 1.389(7) . ?
C36 C40 1.375(7) . ?
C37 C47 1.388(6) . ?
C38 C43 1.357(7) . ?
C39 C45 1.394(7) . ?
C41 C51 1.369(8) . ?
C42 C49 1.372(6) . ?
C44 C54 1.370(7) . ?
C46 C48 1.374(6) . ?
C46 C52 1.395(7) . ?
C47 C51 1.377(7) . ?
C50 C53 1.394(7) . ?
C53 C54 1.359(7) . ?

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
Cl1 C55 Cl2 161.1(15) . . ?
C7 C1 N3 111.1(3) . . ?
C7 C1 C13 122.5(3) . . ?
N3 C1 C13 126.4(4) . . ?
C3 C2 N1 105.0(3) . . ?
C3 C2 C12 123.2(4) . . ?
N1 C2 C12 131.3(3) . . ?
N2 C3 C2 111.5(3) . . ?
N2 C3 C5 127.3(3) . . ?
C2 C3 C5 121.2(4) . . ?
C18 C4 C9 118.5(4) . . ?
C18 C4 C7 125.5(4) . . ?
C9 C4 C7 116.0(4) . . ?
C15 C5 C20 120.9(4) . . ?
C15 C5 C3 117.5(4) . . ?
C20 C5 C3 121.6(4) . . ?
N3 C6 N4 112.1(3) . . ?
N3 C6 C22 121.9(3) . . ?
N4 C6 C22 125.6(3) . . ?
C1 C7 N4 105.4(3) . . ?
C1 C7 C4 122.4(3) . . ?
N4 C7 C4 132.0(4) . . ?
C32 C8 C13 117.0(4) . . ?
C32 C8 C9 122.9(4) . . ?
C13 C8 C9 120.0(4) . . ?
C43 C9 C4 117.5(4) . . ?
C43 C9 C8 120.8(4) . . ?
C4 C9 C8 121.7(3) . . ?
N2 C10 N1 111.9(3) . . ?
N2 C10 C28 121.9(3) . . ?
N1 C10 C28 125.7(3) . . ?
C28 C11 C24 118.1(4) . . ?
C28 C11 C14 125.2(4) . . ?
C24 C11 C14 116.7(4) . . ?
C31 C12 C21 118.9(4) . . ?
C31 C12 C2 125.3(4) . . ?
C21 C12 C2 115.8(3) . . ?
C48 C13 C8 120.4(4) . . ?
C48 C13 C1 122.4(4) . . ?
C8 C13 C1 117.2(4) . . ?
C22 C14 C30 117.9(4) . . ?
C22 C14 C11 125.6(3) . . ?
C30 C14 C11 116.5(3) . . ?
C5 C15 C40 117.1(4) . . ?
C5 C15 C21 120.7(4) . . ?
C40 C15 C21 122.2(4) . . ?
C37 C16 C23 121.2(4) . . ?
C37 C16 N4 120.2(3) . . ?
C23 C16 N4 118.6(4) . . ?
C42 C17 C22 121.8(4) . . ?
C34 C18 C4 122.0(4) . . ?
C50 C19 C29 121.5(4) . . ?
C50 C19 N1 121.0(4) . . ?
C29 C19 N1 117.5(3) . . ?
C33 C20 C5 120.0(4) . . ?
C27 C21 C12 117.3(4) . . ?
C27 C21 C15 121.7(4) . . ?
C12 C21 C15 121.0(4) . . ?
C17 C22 C14 119.1(3) . . ?
C17 C22 C6 115.1(3) . . ?
C14 C22 C6 125.8(3) . . ?
C41 C23 C16 118.8(4) . . ?
C25 C24 C11 121.9(4) . . ?
C26 C25 C24 119.9(4) . . ?
C25 C26 C35 119.1(4) . . ?
C45 C27 C21 122.4(5) . . ?
C35 C28 C11 118.8(4) . . ?
C35 C28 C10 114.6(3) . . ?
C11 C28 C10 126.6(3) . . ?
C44 C29 C19 119.2(4) . . ?
C49 C30 C14 121.6(4) . . ?
C39 C31 C12 121.4(4) . . ?
C52 C32 C8 121.6(5) . . ?
C20 C33 C36 120.1(4) . . ?
C18 C34 C38 119.8(5) . . ?
C26 C35 C28 122.1(4) . . ?
C40 C36 C33 120.8(4) . . ?
C16 C37 C47 119.2(4) . . ?
C43 C38 C34 119.7(4) . . ?
C31 C39 C45 119.5(4) . . ?
C36 C40 C15 121.1(5) . . ?
C51 C41 C23 120.4(5) . . ?
C17 C42 C49 119.3(4) . . ?
C38 C43 C9 122.3(5) . . ?
C54 C44 C29 119.7(5) . . ?
C27 C45 C39 120.5(5) . . ?
C48 C46 C52 119.0(5) . . ?
C51 C47 C37 119.9(5) . . ?
C46 C48 C13 120.7(4) . . ?
C30 C49 C42 120.3(4) . . ?
C19 C50 C53 118.1(4) . . ?
C41 C51 C47 120.5(5) . . ?
C32 C52 C46 121.3(5) . . ?
C54 C53 C50 120.5(5) . . ?
C53 C54 C44 120.9(5) . . ?
C10 N1 C2 106.8(3) . . ?
C10 N1 C19 127.3(3) . . ?
C2 N1 C19 125.6(3) . . ?
C10 N2 C3 104.8(3) . . ?
C6 N3 C1 105.1(3) . . ?
C6 N4 C7 106.3(3) . . ?
C6 N4 C16 126.0(3) . . ?
C7 N4 C16 127.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.31
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.264
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1503509'
_audit_update_record             
;
2016-09-09 deposited with the CCDC.
2018-11-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H38 N4'
_chemical_formula_sum            'C54 H38 N4'
_chemical_formula_weight         740.87

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.224(3)
_cell_length_b                   16.378(3)
_cell_length_c                   20.907(4)
_cell_angle_alpha                106.65(3)
_cell_angle_beta                 96.56(3)
_cell_angle_gamma                106.17(3)
_cell_volume                     4072.8(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23575
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.57

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   0.729
_exptl_transmission_factor_max   0.788
_exptl_crystal_size_max          0.545
_exptl_crystal_size_mid          0.519
_exptl_crystal_size_min          0.299
_exptl_absorpt_coefficient_mu    0.071
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30479
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.041
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             13819
_reflns_number_gt                8825
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0825P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13819
_refine_ls_number_parameters     1045
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1465
_refine_ls_wR_factor_gt          0.1311
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C6 C 0.78100(16) 0.84852(13) 0.26359(10) 0.0481(5) Uani 1 1 d . . . . .
C10 C 1.01837(15) 0.29582(12) 0.19064(9) 0.0448(4) Uani 1 1 d . . . . .
C11 C 0.47256(15) 0.70851(12) 0.32041(9) 0.0444(4) Uani 1 1 d . . . . .
C12 C 0.83918(16) 0.11245(12) 0.22483(10) 0.0479(5) Uani 1 1 d . . . . .
C13 C 0.88597(16) 0.85249(13) 0.29809(10) 0.0492(5) Uani 1 1 d . . . . .
C14 C 0.57700(16) 0.12426(13) 0.18267(10) 0.0515(5) Uani 1 1 d . . . . .
C15 C 0.68269(16) 0.13037(13) 0.21751(10) 0.0489(5) Uani 1 1 d . . . . .
C16 C 0.54330(15) 0.77963(13) 0.38255(9) 0.0459(4) Uani 1 1 d . . . . .
C17 C 0.69518(16) 0.20847(13) 0.34791(10) 0.0502(5) Uani 1 1 d . . . . .
C18 C 0.50549(15) 0.90054(12) 0.33879(10) 0.0474(5) Uani 1 1 d . . . . .
C19 C 0.55892(15) 0.87001(13) 0.39010(9) 0.0473(5) Uani 1 1 d . . . . .
C20 C 0.40491(15) 0.58206(12) 0.23131(9) 0.0462(4) Uani 1 1 d . . . . .
C21 C 0.72941(15) 0.16419(13) 0.28569(10) 0.0486(5) Uani 1 1 d . . . . .
C22 C 0.53542(16) 0.89986(12) 0.27624(10) 0.0480(5) Uani 1 1 d . . . . .
C23 C 0.90182(16) 0.17134(13) 0.35335(10) 0.0500(5) Uani 1 1 d . . . . .
C24 C 0.91099(16) 0.40259(13) 0.21022(9) 0.0473(5) Uani 1 1 d . . . . .
C25 C 0.57570(16) 0.59872(13) 0.30727(10) 0.0498(5) Uani 1 1 d . . . . .
C26 C 0.34041(15) 0.63494(12) 0.23313(9) 0.0460(4) Uani 1 1 d . . . . .
C27 C 0.48052(18) 0.93179(14) 0.23338(11) 0.0590(5) Uani 1 1 d . . . . .
H27 H 0.5009 0.9326 0.1924 0.071 Uiso 1 1 calc R U . . .
C28 C 1.08001(15) 0.41427(12) 0.28582(9) 0.0461(4) Uani 1 1 d . . . . .
C29 C 0.93310(15) 0.08560(12) 0.20791(10) 0.0467(5) Uani 1 1 d . . . . .
C30 C 0.97511(15) 0.09774(12) 0.15154(9) 0.0458(4) Uani 1 1 d . . . . .
C31 C 0.55441(17) 0.79771(14) 0.12988(10) 0.0511(5) Uani 1 1 d . . . . .
C32 C 0.24412(16) 0.62482(14) 0.18462(10) 0.0513(5) Uani 1 1 d . . . . .
C33 C 0.39972(16) 0.49583(13) 0.18132(10) 0.0499(5) Uani 1 1 d . . . . .
C34 C 0.76899(16) 0.76962(14) 0.13439(10) 0.0513(5) Uani 1 1 d . . . . .
C35 C 0.97870(18) 0.04414(14) 0.24716(11) 0.0590(5) Uani 1 1 d . . . . .
H35 H 0.9503 0.0353 0.2843 0.071 Uiso 1 1 calc R U . . .
C36 C 1.14284(15) 0.36010(12) 0.28231(10) 0.0475(5) Uani 1 1 d . . . . .
C37 C 0.93390(19) 0.91569(15) 0.36203(11) 0.0615(6) Uani 1 1 d . . . . .
H37 H 0.8972 0.9530 0.3832 0.074 Uiso 1 1 calc R U . . .
C38 C 0.95447(15) 0.23411(13) 0.12291(9) 0.0454(4) Uani 1 1 d . . . . .
C39 C 0.93302(15) 0.14074(13) 0.10501(9) 0.0462(5) Uani 1 1 d . . . . .
C40 C 0.62660(16) 0.87015(12) 0.25743(10) 0.0471(5) Uani 1 1 d . . . . .
C41 C 1.08463(17) 0.49875(13) 0.33722(10) 0.0523(5) Uani 1 1 d . . . . .
C42 C 0.42164(18) 0.93309(14) 0.35473(11) 0.0603(6) Uani 1 1 d . . . . .
H42 H 0.4019 0.9347 0.3963 0.072 Uiso 1 1 calc R U . . .
C43 C 1.23490(16) 0.36611(13) 0.33209(10) 0.0519(5) Uani 1 1 d . . . . .
C44 C 0.59366(17) 0.75845(16) 0.43517(10) 0.0591(5) Uani 1 1 d . . . . .
H44 H 0.5823 0.6983 0.4309 0.071 Uiso 1 1 calc R U . . .
C45 C 0.91694(17) 0.26816(16) 0.07394(10) 0.0593(5) Uani 1 1 d . . . . .
H45 H 0.9314 0.3301 0.0851 0.071 Uiso 1 1 calc R U . . .
C46 C 0.73273(16) 0.81357(13) 0.19586(10) 0.0494(5) Uani 1 1 d . . . . .
C47 C 0.68048(17) 0.64780(15) 0.31171(11) 0.0614(6) Uani 1 1 d . . . . .
H47 H 0.6961 0.6996 0.2995 0.074 Uiso 1 1 calc R U . . .
C48 C 0.65955(18) 0.82481(19) 0.49307(11) 0.0691(6) Uani 1 1 d . . . . .
H48 H 0.6937 0.8095 0.5271 0.083 Uiso 1 1 calc R U . . .
C49 C 0.36710(19) 0.96285(15) 0.31137(12) 0.0684(6) Uani 1 1 d . . . . .
H49 H 0.3106 0.9833 0.3231 0.082 Uiso 1 1 calc R U . . .
C50 C 1.06460(19) 0.01585(15) 0.23264(12) 0.0666(6) Uani 1 1 d . . . . .
H50 H 1.0947 -0.0107 0.2601 0.080 Uiso 1 1 calc R U . . .
C51 C 0.53202(18) 0.06346(15) 0.11781(11) 0.0617(6) Uani 1 1 d . . . . .
H51 H 0.5709 0.0288 0.0959 0.074 Uiso 1 1 calc R U . . .
C52 C 0.94210(19) 0.79594(17) 0.26939(12) 0.0684(6) Uani 1 1 d . . . . .
H52 H 0.9122 0.7522 0.2266 0.082 Uiso 1 1 calc R U . . .
C53 C 0.73943(18) 0.29997(14) 0.38129(11) 0.0629(6) Uani 1 1 d . . . . .
H53 H 0.7904 0.3348 0.3642 0.076 Uiso 1 1 calc R U . . .
C54 C 0.87547(18) 0.08622(16) 0.03974(10) 0.0641(6) Uani 1 1 d . . . . .
H54 H 0.8616 0.0242 0.0270 0.077 Uiso 1 1 calc R U . . .
C55 C 0.62402(18) 0.93555(15) 0.45004(11) 0.0641(6) Uani 1 1 d . U . . .
H55 H 0.6335 0.9959 0.4561 0.077 Uiso 1 1 calc R U . . .
C56 C 0.8692(2) 0.12387(15) 0.39613(11) 0.0647(6) Uani 1 1 d . . . . .
H56 H 0.8004 0.0819 0.3848 0.078 Uiso 1 1 calc R U . . .
C57 C 0.84256(19) 0.82127(17) 0.10736(12) 0.0733(7) Uani 1 1 d . . . . .
H57 H 0.8668 0.8838 0.1269 0.088 Uiso 1 1 calc R U . . .
C58 C 0.61912(19) 0.15894(16) 0.37420(12) 0.0712(7) Uani 1 1 d . . . . .
H58 H 0.5875 0.0971 0.3521 0.085 Uiso 1 1 calc R U . . .
C59 C 1.06072(18) 0.06696(15) 0.13720(11) 0.0620(6) Uani 1 1 d . . . . .
H59 H 1.0885 0.0735 0.0994 0.074 Uiso 1 1 calc R U . . .
C60 C 0.39672(19) 0.96223(15) 0.25026(12) 0.0686(6) Uani 1 1 d . . . . .
H60 H 0.3603 0.9823 0.2205 0.082 Uiso 1 1 calc R U . . .
C61 C 0.51737(19) 0.17645(17) 0.21250(12) 0.0686(6) Uani 1 1 d . . . . .
H61 H 0.5460 0.2188 0.2560 0.082 Uiso 1 1 calc R U . . .
C62 C 0.67484(19) 0.91342(19) 0.50064(11) 0.0741(7) Uani 1 1 d . U . . .
H62 H 0.7194 0.9586 0.5398 0.089 Uiso 1 1 calc R U . . .
C63 C 0.6348(2) 0.2902(2) 0.46599(12) 0.0759(7) Uani 1 1 d . . . . .
H63 H 0.6156 0.3176 0.5061 0.091 Uiso 1 1 calc R U . . .
C64 C 0.20905(18) 0.69809(16) 0.19070(11) 0.0622(6) Uani 1 1 d . . . . .
H64 H 0.2454 0.7520 0.2260 0.075 Uiso 1 1 calc R U . . .
C65 C 0.80731(17) 0.34831(15) 0.20268(10) 0.0588(5) Uani 1 1 d . . . . .
H65 H 0.7943 0.2934 0.2103 0.071 Uiso 1 1 calc R U . . .
C66 C 0.55167(19) 0.52068(15) 0.32399(11) 0.0659(6) Uani 1 1 d . . . . .
H66 H 0.4805 0.4876 0.3208 0.079 Uiso 1 1 calc R U . . .
C67 C 1.10547(19) 0.02717(16) 0.17734(12) 0.0696(6) Uani 1 1 d . . . . .
H67 H 1.1634 0.0080 0.1669 0.084 Uiso 1 1 calc R U . . .
C68 C 0.7352(2) 0.67785(16) 0.10456(12) 0.0688(6) Uani 1 1 d . . . . .
H68 H 0.6864 0.6417 0.1220 0.083 Uiso 1 1 calc R U . . .
C69 C 1.0415(2) 0.80414(19) 0.30380(13) 0.0779(7) Uani 1 1 d . . . . .
H69 H 1.0772 0.7651 0.2841 0.093 Uiso 1 1 calc R U . . .
C70 C 0.8458(2) 0.6908(2) 0.02338(12) 0.0816(8) Uani 1 1 d . . . . .
H70 H 0.8719 0.6641 -0.0138 0.098 Uiso 1 1 calc R U . . .
C71 C 0.8383(2) 0.12201(19) -0.00681(11) 0.0734(7) Uani 1 1 d . . . . .
H71 H 0.7986 0.0839 -0.0499 0.088 Uiso 1 1 calc R U . . .
C72 C 0.1212(2) 0.69283(19) 0.14537(12) 0.0755(7) Uani 1 1 d . . . . .
H72 H 0.0985 0.7428 0.1507 0.091 Uiso 1 1 calc R U . . .
C73 C 1.00300(19) 0.23392(16) 0.37001(12) 0.0698(6) Uani 1 1 d . . . . .
H73 H 1.0245 0.2672 0.3417 0.084 Uiso 1 1 calc R U . . .
C74 C 1.2786(2) 0.43591(16) 0.39385(12) 0.0765(7) Uani 1 1 d . . . . .
H74 H 1.2515 0.4837 0.4043 0.092 Uiso 1 1 calc R U . . .
C75 C 1.0346(2) 0.92474(17) 0.39517(12) 0.0737(7) Uani 1 1 d . . . . .
H75 H 1.0659 0.9695 0.4374 0.088 Uiso 1 1 calc R U . . .
C76 C 0.46026(19) 0.72863(16) 0.11928(11) 0.0665(6) Uani 1 1 d . . . . .
H76 H 0.4489 0.7001 0.1517 0.080 Uiso 1 1 calc R U . . .
C77 C 0.9374(3) 0.1382(2) 0.45490(13) 0.0854(8) Uani 1 1 d . . . . .
H77 H 0.9147 0.1066 0.4840 0.102 Uiso 1 1 calc R U . . .
C78 C 0.5722(2) 0.83942(17) 0.08155(12) 0.0723(7) Uani 1 1 d . . . . .
H78 H 0.6356 0.8862 0.0882 0.087 Uiso 1 1 calc R U . . .
C79 C 0.85952(19) 0.21240(19) 0.01003(11) 0.0691(6) Uani 1 1 d . . . . .
H79 H 0.8352 0.2364 -0.0216 0.083 Uiso 1 1 calc R U . . .
C80 C 1.27891(19) 0.29752(16) 0.31834(12) 0.0671(6) Uani 1 1 d . . . . .
H80 H 1.2516 0.2498 0.2773 0.081 Uiso 1 1 calc R U . . .
C81 C 0.7227(2) 0.37609(19) 0.18369(13) 0.0789(7) Uani 1 1 d . . . . .
H81 H 0.6522 0.3395 0.1778 0.095 Uiso 1 1 calc R U . . .
C82 C 0.9306(2) 0.48450(15) 0.20029(12) 0.0681(6) Uani 1 1 d . . . . .
H82 H 1.0010 0.5214 0.2061 0.082 Uiso 1 1 calc R U . . .
C83 C 0.4168(2) 0.1668(2) 0.17906(14) 0.0793(7) Uani 1 1 d . . . . .
H83 H 0.3784 0.2027 0.2000 0.095 Uiso 1 1 calc R U . . .
C84 C 0.4303(2) 0.05289(18) 0.08461(13) 0.0734(7) Uani 1 1 d . . . . .
H84 H 0.4007 0.0103 0.0413 0.088 Uiso 1 1 calc R U . . .
C85 C 0.46387(19) 0.49292(18) 0.13438(12) 0.0748(7) Uani 1 1 d . . . . .
H85 H 0.5128 0.5458 0.1338 0.090 Uiso 1 1 calc R U . . .
C86 C 0.3264(2) 0.41523(14) 0.17994(12) 0.0712(7) Uani 1 1 d . . . . .
H86 H 0.2820 0.4164 0.2114 0.085 Uiso 1 1 calc R U . . .
C87 C 0.7089(2) 0.34041(18) 0.43979(12) 0.0754(7) Uani 1 1 d . . . . .
H87 H 0.7389 0.4024 0.4616 0.090 Uiso 1 1 calc R U . . .
C88 C 0.3732(2) 0.1050(2) 0.11534(14) 0.0776(7) Uani 1 1 d . . . . .
H88 H 0.3049 0.0983 0.0929 0.093 Uiso 1 1 calc R U . . .
C89 C 0.1881(2) 0.54628(17) 0.13125(12) 0.0786(7) Uani 1 1 d . . . . .
H89 H 0.2096 0.4957 0.1257 0.094 Uiso 1 1 calc R U . . .
C90 C 1.0890(2) 0.86899(18) 0.36682(13) 0.0734(7) Uani 1 1 d . . . . .
H90 H 1.1566 0.8746 0.3895 0.088 Uiso 1 1 calc R U . . .
C91 C 1.0392(3) 0.1989(2) 0.47161(13) 0.0950(9) Uani 1 1 d . . . . .
H91 H 1.0860 0.2076 0.5116 0.114 Uiso 1 1 calc R U . . .
C92 C 1.3630(2) 0.29880(19) 0.36469(14) 0.0812(7) Uani 1 1 d . . . . .
H92 H 1.3925 0.2525 0.3541 0.097 Uiso 1 1 calc R U . . .
C93 C 0.7385(2) 0.5417(2) 0.35078(15) 0.0918(8) Uani 1 1 d . . . . .
H93 H 0.7939 0.5225 0.3656 0.110 Uiso 1 1 calc R U . . .
C94 C 0.0680(2) 0.6156(2) 0.09349(13) 0.0864(8) Uani 1 1 d . . . . .
H94 H 0.0091 0.6125 0.0628 0.104 Uiso 1 1 calc R U . . .
C95 C 0.4924(3) 0.8096(2) 0.02239(13) 0.0910(9) Uani 1 1 d . . . . .
H95 H 0.5034 0.8364 -0.0110 0.109 Uiso 1 1 calc R U . . .
C96 C 0.7731(2) 0.63820(19) 0.04868(13) 0.0832(7) Uani 1 1 d . . . . .
H96 H 0.7490 0.5758 0.0284 0.100 Uiso 1 1 calc R U . . .
C97 C 0.8800(2) 0.7814(2) 0.05218(13) 0.0866(8) Uani 1 1 d . . . . .
H97 H 0.9292 0.8169 0.0345 0.104 Uiso 1 1 calc R U . . .
C98 C 0.7624(2) 0.6194(2) 0.33448(13) 0.0814(7) Uani 1 1 d . . . . .
H98 H 0.8338 0.6529 0.3388 0.098 Uiso 1 1 calc R U . . .
C99 C 0.6341(2) 0.49272(19) 0.34531(14) 0.0856(8) Uani 1 1 d . . . . .
H99 H 0.6187 0.4399 0.3561 0.103 Uiso 1 1 calc R U . . .
C100 C 0.3831(3) 0.3329(2) 0.08870(16) 0.0935(9) Uani 1 1 d . . . . .
H100 H 0.3784 0.2776 0.0579 0.112 Uiso 1 1 calc R U . . .
C101 C 1.4034(2) 0.3671(2) 0.42583(14) 0.0826(8) Uani 1 1 d . . . . .
H101 H 1.4588 0.3667 0.4573 0.099 Uiso 1 1 calc R U . . .
C102 C 0.3824(2) 0.7014(2) 0.06042(13) 0.0900(8) Uani 1 1 d . . . . .
H102 H 0.3185 0.6551 0.0537 0.108 Uiso 1 1 calc R U . . .
C103 C 0.5894(2) 0.2002(2) 0.43315(13) 0.0826(8) Uani 1 1 d . . . . .
H103 H 0.5380 0.1660 0.4504 0.099 Uiso 1 1 calc R U . . .
C104 C 1.1567(2) 0.57987(15) 0.33933(13) 0.0826(8) Uani 1 1 d . . . . .
H104 H 1.2002 0.5798 0.3074 0.099 Uiso 1 1 calc R U . . .
C105 C 0.1009(2) 0.5420(2) 0.08616(14) 0.0968(9) Uani 1 1 d . . . . .
H105 H 0.0640 0.4886 0.0504 0.116 Uiso 1 1 calc R U . . .
C106 C 0.3183(3) 0.33507(17) 0.13369(15) 0.0884(8) Uani 1 1 d . . . . .
H106 H 0.2684 0.2820 0.1332 0.106 Uiso 1 1 calc R U . . .
C107 C 0.8458(2) 0.51131(18) 0.18182(14) 0.0882(8) Uani 1 1 d . . . . .
H107 H 0.8587 0.5666 0.1749 0.106 Uiso 1 1 calc R U . . .
C108 C 1.3615(2) 0.43561(19) 0.44002(14) 0.0896(8) Uani 1 1 d . . . . .
H108 H 1.3892 0.4828 0.4813 0.108 Uiso 1 1 calc R U . . .
C109 C 1.0724(2) 0.2468(2) 0.42938(14) 0.0913(8) Uani 1 1 d . . . . .
H109 H 1.1416 0.2880 0.4407 0.110 Uiso 1 1 calc R U . . .
C110 C 1.0216(2) 0.4992(2) 0.38436(13) 0.0880(8) Uani 1 1 d . . . . .
H110 H 0.9741 0.4456 0.3848 0.106 Uiso 1 1 calc R U . . .
C111 C 0.4553(2) 0.4093(2) 0.08684(15) 0.0975(9) Uani 1 1 d . . . . .
H111 H 0.4984 0.4063 0.0547 0.117 Uiso 1 1 calc R U . . .
C112 C 1.1019(4) 0.6609(3) 0.4326(2) 0.1281(16) Uani 1 1 d . . . . .
H112 H 1.1074 0.7156 0.4646 0.154 Uiso 1 1 calc R U . . .
C113 C 0.7426(2) 0.4575(2) 0.17343(15) 0.0915(9) Uani 1 1 d . . . . .
H113 H 0.6855 0.4762 0.1607 0.110 Uiso 1 1 calc R U . . .
C114 C 0.3985(3) 0.7417(3) 0.01273(13) 0.0960(10) Uani 1 1 d . . . . .
H114 H 0.3457 0.7232 -0.0266 0.115 Uiso 1 1 calc R U . . .
C115 C 1.1652(4) 0.65917(19) 0.38660(19) 0.1183(13) Uani 1 1 d . . . . .
H115 H 1.2148 0.7125 0.3872 0.142 Uiso 1 1 calc R U . . .
C116 C 1.0295(3) 0.5829(3) 0.43285(17) 0.1285(14) Uani 1 1 d . . . . .
H116 H 0.9856 0.5847 0.4646 0.154 Uiso 1 1 calc R U . . .
N1 N 1.10393(13) 0.28732(10) 0.22281(8) 0.0492(4) Uani 1 1 d . . . . .
N2 N 0.99937(12) 0.37260(10) 0.22701(8) 0.0458(4) Uani 1 1 d . . . . .
N3 N 0.75196(13) 0.09820(11) 0.18011(8) 0.0506(4) Uani 1 1 d . . . . .
N4 N 0.82976(13) 0.15316(10) 0.29048(8) 0.0497(4) Uani 1 1 d . . . . .
N5 N 0.38318(13) 0.71283(10) 0.28918(8) 0.0478(4) Uani 1 1 d . . . . .
N6 N 0.48952(12) 0.62954(10) 0.28743(8) 0.0459(4) Uani 1 1 d . . . . .
N7 N 0.71447(13) 0.88402(10) 0.30111(8) 0.0495(4) Uani 1 1 d . . . . .
N8 N 0.63322(13) 0.82699(11) 0.19175(8) 0.0504(4) 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
C6 C46 1.366(3) . ?
C6 N7 1.382(2) . ?
C6 C13 1.465(3) . ?
C10 N1 1.311(2) . ?
C10 N2 1.376(2) . ?
C10 C38 1.474(3) . ?
C11 N5 1.313(2) . ?
C11 N6 1.373(2) . ?
C11 C16 1.472(3) . ?
C12 N3 1.318(2) . ?
C12 N4 1.380(2) . ?
C12 C29 1.475(3) . ?
C13 C37 1.381(3) . ?
C13 C52 1.391(3) . ?
C14 C51 1.377(3) . ?
C14 C61 1.387(3) . ?
C14 C15 1.463(3) . ?
C15 C21 1.370(3) . ?
C15 N3 1.387(2) . ?
C16 C19 1.395(3) . ?
C16 C44 1.398(3) . ?
C17 C53 1.376(3) . ?
C17 C58 1.378(3) . ?
C17 C21 1.483(3) . ?
C18 C42 1.392(3) . ?
C18 C22 1.407(3) . ?
C18 C19 1.494(3) . ?
C19 C55 1.390(3) . ?
C20 C26 1.371(3) . ?
C20 N6 1.388(2) . ?
C20 C33 1.475(3) . ?
C21 N4 1.385(2) . ?
C22 C27 1.391(3) . ?
C22 C40 1.473(3) . ?
C23 C73 1.374(3) . ?
C23 C56 1.375(3) . ?
C23 N4 1.434(3) . ?
C24 C65 1.373(3) . ?
C24 C82 1.374(3) . ?
C24 N2 1.433(2) . ?
C25 C47 1.372(3) . ?
C25 C66 1.383(3) . ?
C25 N6 1.435(2) . ?
C26 N5 1.382(2) . ?
C26 C32 1.473(3) . ?
C27 C60 1.377(3) . ?
C28 C36 1.367(3) . ?
C28 N2 1.389(2) . ?
C28 C41 1.469(3) . ?
C29 C35 1.390(3) . ?
C29 C30 1.400(2) . ?
C30 C59 1.391(3) . ?
C30 C39 1.496(3) . ?
C31 C76 1.374(3) . ?
C31 C78 1.380(3) . ?
C31 N8 1.431(3) . ?
C32 C89 1.381(3) . ?
C32 C64 1.381(3) . ?
C33 C85 1.368(3) . ?
C33 C86 1.394(3) . ?
C34 C68 1.369(3) . ?
C34 C57 1.387(3) . ?
C34 C46 1.484(3) . ?
C35 C50 1.374(3) . ?
C36 N1 1.377(2) . ?
C36 C43 1.470(3) . ?
C37 C75 1.377(3) . ?
C38 C39 1.402(3) . ?
C38 C45 1.404(3) . ?
C39 C54 1.387(3) . ?
C40 N7 1.314(2) . ?
C40 N8 1.378(2) . ?
C41 C110 1.361(3) . ?
C41 C104 1.388(3) . ?
C42 C49 1.371(3) . ?
C43 C80 1.379(3) . ?
C43 C74 1.387(3) . ?
C44 C48 1.372(3) . ?
C45 C79 1.371(3) . ?
C46 N8 1.390(2) . ?
C47 C98 1.380(3) . ?
C48 C62 1.367(3) . ?
C49 C60 1.377(3) . ?
C50 C67 1.369(3) . ?
C51 C84 1.382(3) . ?
C52 C69 1.376(3) . ?
C53 C87 1.377(3) . ?
C54 C71 1.382(3) . ?
C55 C62 1.377(3) . ?
C56 C77 1.357(3) . ?
C57 C97 1.372(3) . ?
C58 C103 1.383(3) . ?
C59 C67 1.376(3) . ?
C61 C83 1.374(3) . ?
C63 C103 1.355(4) . ?
C63 C87 1.367(4) . ?
C64 C72 1.379(3) . ?
C65 C81 1.379(3) . ?
C66 C99 1.372(3) . ?
C68 C96 1.384(3) . ?
C69 C90 1.377(4) . ?
C70 C97 1.349(4) . ?
C70 C96 1.365(4) . ?
C71 C79 1.357(3) . ?
C72 C94 1.347(4) . ?
C73 C109 1.382(3) . ?
C74 C108 1.378(3) . ?
C75 C90 1.362(3) . ?
C76 C102 1.384(3) . ?
C77 C91 1.368(4) . ?
C78 C95 1.396(4) . ?
C80 C92 1.380(3) . ?
C81 C113 1.370(4) . ?
C82 C107 1.369(3) . ?
C83 C88 1.363(4) . ?
C84 C88 1.367(3) . ?
C85 C111 1.409(4) . ?
C86 C106 1.357(3) . ?
C89 C105 1.375(3) . ?
C91 C109 1.372(4) . ?
C92 C101 1.365(4) . ?
C93 C99 1.363(4) . ?
C93 C98 1.372(4) . ?
C94 C105 1.368(4) . ?
C95 C114 1.365(4) . ?
C100 C106 1.342(4) . ?
C100 C111 1.359(4) . ?
C101 C108 1.359(4) . ?
C102 C114 1.349(4) . ?
C104 C115 1.354(4) . ?
C107 C113 1.362(4) . ?
C110 C116 1.421(4) . ?
C112 C115 1.345(5) . ?
C112 C116 1.367(5) . ?

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
C46 C6 N7 109.81(18) . . ?
C46 C6 C13 130.14(18) . . ?
N7 C6 C13 120.04(17) . . ?
N1 C10 N2 110.94(17) . . ?
N1 C10 C38 124.54(18) . . ?
N2 C10 C38 124.45(17) . . ?
N5 C11 N6 110.82(17) . . ?
N5 C11 C16 123.58(18) . . ?
N6 C11 C16 125.60(17) . . ?
N3 C12 N4 110.97(17) . . ?
N3 C12 C29 124.98(17) . . ?
N4 C12 C29 124.00(18) . . ?
C37 C13 C52 117.2(2) . . ?
C37 C13 C6 119.51(19) . . ?
C52 C13 C6 123.3(2) . . ?
C51 C14 C61 117.3(2) . . ?
C51 C14 C15 119.8(2) . . ?
C61 C14 C15 122.9(2) . . ?
C21 C15 N3 109.87(18) . . ?
C21 C15 C14 130.01(18) . . ?
N3 C15 C14 120.12(18) . . ?
C19 C16 C44 119.00(19) . . ?
C19 C16 C11 119.73(17) . . ?
C44 C16 C11 121.26(18) . . ?
C53 C17 C58 118.30(19) . . ?
C53 C17 C21 120.83(18) . . ?
C58 C17 C21 120.87(19) . . ?
C42 C18 C22 118.12(19) . . ?
C42 C18 C19 117.47(17) . . ?
C22 C18 C19 124.40(17) . . ?
C55 C19 C16 118.41(19) . . ?
C55 C19 C18 117.78(19) . . ?
C16 C19 C18 123.74(17) . . ?
C26 C20 N6 105.60(16) . . ?
C26 C20 C33 131.90(18) . . ?
N6 C20 C33 122.37(17) . . ?
C15 C21 N4 106.03(17) . . ?
C15 C21 C17 133.59(18) . . ?
N4 C21 C17 120.35(18) . . ?
C27 C22 C18 118.84(18) . . ?
C27 C22 C40 120.05(17) . . ?
C18 C22 C40 121.04(18) . . ?
C73 C23 C56 120.4(2) . . ?
C73 C23 N4 120.52(18) . . ?
C56 C23 N4 119.11(19) . . ?
C65 C24 C82 120.5(2) . . ?
C65 C24 N2 119.72(16) . . ?
C82 C24 N2 119.71(18) . . ?
C47 C25 C66 120.7(2) . . ?
C47 C25 N6 120.25(17) . . ?
C66 C25 N6 118.98(18) . . ?
C20 C26 N5 109.76(17) . . ?
C20 C26 C32 131.29(18) . . ?
N5 C26 C32 118.75(18) . . ?
C60 C27 C22 121.5(2) . . ?
C36 C28 N2 105.73(16) . . ?
C36 C28 C41 132.61(18) . . ?
N2 C28 C41 121.66(17) . . ?
C35 C29 C30 118.97(18) . . ?
C35 C29 C12 119.45(17) . . ?
C30 C29 C12 121.54(17) . . ?
C59 C30 C29 118.06(19) . . ?
C59 C30 C39 117.68(17) . . ?
C29 C30 C39 124.26(17) . . ?
C76 C31 C78 120.2(2) . . ?
C76 C31 N8 119.63(17) . . ?
C78 C31 N8 120.2(2) . . ?
C89 C32 C64 117.4(2) . . ?
C89 C32 C26 123.5(2) . . ?
C64 C32 C26 119.01(19) . . ?
C85 C33 C86 118.5(2) . . ?
C85 C33 C20 121.35(19) . . ?
C86 C33 C20 120.12(19) . . ?
C68 C34 C57 118.0(2) . . ?
C68 C34 C46 121.70(19) . . ?
C57 C34 C46 120.19(19) . . ?
C50 C35 C29 121.8(2) . . ?
C28 C36 N1 109.96(17) . . ?
C28 C36 C43 130.44(18) . . ?
N1 C36 C43 119.47(18) . . ?
C75 C37 C13 121.6(2) . . ?
C39 C38 C45 118.51(18) . . ?
C39 C38 C10 121.03(17) . . ?
C45 C38 C10 120.42(18) . . ?
C54 C39 C38 118.47(19) . . ?
C54 C39 C30 118.43(18) . . ?
C38 C39 C30 123.00(17) . . ?
N7 C40 N8 110.77(17) . . ?
N7 C40 C22 124.32(17) . . ?
N8 C40 C22 124.88(18) . . ?
C110 C41 C104 118.9(2) . . ?
C110 C41 C28 121.4(2) . . ?
C104 C41 C28 119.7(2) . . ?
C49 C42 C18 122.3(2) . . ?
C80 C43 C74 117.4(2) . . ?
C80 C43 C36 118.84(19) . . ?
C74 C43 C36 123.7(2) . . ?
C48 C44 C16 121.2(2) . . ?
C79 C45 C38 121.6(2) . . ?
C6 C46 N8 105.91(17) . . ?
C6 C46 C34 131.96(19) . . ?
N8 C46 C34 122.12(18) . . ?
C25 C47 C98 119.2(2) . . ?
C62 C48 C44 119.9(2) . . ?
C42 C49 C60 119.4(2) . . ?
C67 C50 C35 119.3(2) . . ?
C14 C51 C84 121.4(2) . . ?
C69 C52 C13 120.6(2) . . ?
C17 C53 C87 120.6(2) . . ?
C71 C54 C39 121.4(2) . . ?
C62 C55 C19 121.7(2) . . ?
C77 C56 C23 120.0(2) . . ?
C97 C57 C34 120.8(2) . . ?
C17 C58 C103 120.6(2) . . ?
C67 C59 C30 121.9(2) . . ?
C49 C60 C27 119.8(2) . . ?
C83 C61 C14 121.3(2) . . ?
C48 C62 C55 119.7(2) . . ?
C103 C63 C87 119.6(2) . . ?
C72 C64 C32 121.2(2) . . ?
C24 C65 C81 119.3(2) . . ?
C99 C66 C25 119.1(2) . . ?
C50 C67 C59 119.9(2) . . ?
C34 C68 C96 120.7(2) . . ?
C52 C69 C90 121.4(2) . . ?
C97 C70 C96 120.2(2) . . ?
C79 C71 C54 120.4(2) . . ?
C94 C72 C64 120.3(2) . . ?
C23 C73 C109 119.1(2) . . ?
C108 C74 C43 121.1(2) . . ?
C90 C75 C37 120.8(2) . . ?
C31 C76 C102 120.0(2) . . ?
C56 C77 C91 120.5(3) . . ?
C31 C78 C95 118.3(2) . . ?
C71 C79 C45 119.6(2) . . ?
C43 C80 C92 120.8(2) . . ?
C113 C81 C65 120.0(2) . . ?
C107 C82 C24 119.5(2) . . ?
C88 C83 C61 120.4(3) . . ?
C88 C84 C51 120.1(3) . . ?
C33 C85 C111 119.6(2) . . ?
C106 C86 C33 121.4(3) . . ?
C63 C87 C53 120.5(2) . . ?
C83 C88 C84 119.6(3) . . ?
C105 C89 C32 120.8(2) . . ?
C75 C90 C69 118.4(2) . . ?
C77 C91 C109 119.9(3) . . ?
C101 C92 C80 120.9(3) . . ?
C99 C93 C98 120.3(2) . . ?
C72 C94 C105 119.7(2) . . ?
C114 C95 C78 121.1(2) . . ?
C70 C96 C68 119.9(2) . . ?
C70 C97 C57 120.3(3) . . ?
C93 C98 C47 120.1(2) . . ?
C93 C99 C66 120.5(2) . . ?
C106 C100 C111 121.9(3) . . ?
C108 C101 C92 119.0(2) . . ?
C114 C102 C76 120.5(3) . . ?
C63 C103 C58 120.4(2) . . ?
C115 C104 C41 121.8(3) . . ?
C94 C105 C89 120.5(3) . . ?
C100 C106 C86 119.5(3) . . ?
C113 C107 C82 120.5(2) . . ?
C101 C108 C74 120.7(3) . . ?
C91 C109 C73 120.1(3) . . ?
C41 C110 C116 119.0(3) . . ?
C100 C111 C85 119.1(3) . . ?
C115 C112 C116 120.7(3) . . ?
C107 C113 C81 120.2(2) . . ?
C102 C114 C95 119.9(3) . . ?
C112 C115 C104 120.0(4) . . ?
C112 C116 C110 119.7(3) . . ?
C10 N1 C36 106.63(17) . . ?
C10 N2 C28 106.73(16) . . ?
C10 N2 C24 127.42(16) . . ?
C28 N2 C24 125.77(16) . . ?
C12 N3 C15 106.22(16) . . ?
C12 N4 C21 106.90(17) . . ?
C12 N4 C23 128.01(17) . . ?
C21 N4 C23 124.67(16) . . ?
C11 N5 C26 106.62(17) . . ?
C11 N6 C20 107.19(16) . . ?
C11 N6 C25 127.45(16) . . ?
C20 N6 C25 125.33(16) . . ?
C40 N7 C6 106.70(16) . . ?
C40 N8 C46 106.80(17) . . ?
C40 N8 C31 128.56(17) . . ?
C46 N8 C31 124.61(16) . . ?

_refine_diff_density_max         0.245
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.047



