# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_123
_database_code_depnum_ccdc_archive 'CCDC 1520271'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H35 N3'
_chemical_formula_sum            'C53 H35 N3'
_chemical_formula_weight         713.84

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.774(2)
_cell_length_b                   14.218(3)
_cell_length_c                   14.357(3)
_cell_angle_alpha                90.59(3)
_cell_angle_beta                 105.40(3)
_cell_angle_gamma                104.73(3)
_cell_volume                     1853.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13488
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.595

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             748
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9679
_exptl_absorpt_correction_T_max  0.9883
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18367
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8417
_reflns_number_gt                5598
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_cell_refinement       RAPID-AUTO
_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)+(0.0701P)²+0.0617P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8417
_refine_ls_number_parameters     645
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1450
_refine_ls_wR_factor_gt          0.1257
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_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
C1 C 0.13451(19) 0.31568(13) 0.40563(12) 0.0244(4) Uani 1 1 d . . .
N1 N 0.01975(16) 0.24725(11) 0.34233(10) 0.0247(3) Uani 1 1 d . . .
N2 N 0.20135(16) 0.38528(11) 0.36091(10) 0.0272(3) Uani 1 1 d . . .
C2 C 0.12860(19) 0.36132(13) 0.26336(12) 0.0251(4) Uani 1 1 d . . .
N3 N 0.39358(17) 0.21544(11) 1.11616(10) 0.0298(4) Uani 1 1 d . . .
C3 C 0.16107(19) 0.41393(14) 0.18349(12) 0.0267(4) Uani 1 1 d . . .
C4 C 0.2770(2) 0.49935(15) 0.19773(15) 0.0330(4) Uani 1 1 d . . .
H4 H 0.338(2) 0.5224(17) 0.2649(17) 0.049(6) Uiso 1 1 d . . .
C5 C 0.3046(2) 0.54783(16) 0.11890(16) 0.0393(5) Uani 1 1 d . . .
H5 H 0.390(3) 0.6088(18) 0.1306(16) 0.053(7) Uiso 1 1 d . . .
C6 C 0.2177(2) 0.51102(17) 0.02550(15) 0.0409(5) Uani 1 1 d . . .
H6 H 0.241(3) 0.5495(19) -0.0344(18) 0.062(7) Uiso 1 1 d . . .
C7 C 0.1041(2) 0.42756(17) 0.01092(14) 0.0377(5) Uani 1 1 d . . .
H7 H 0.044(2) 0.4058(16) -0.0597(16) 0.042(6) Uiso 1 1 d . . .
C8 C 0.0710(2) 0.37540(15) 0.08918(12) 0.0297(4) Uani 1 1 d . . .
C9 C -0.0503(2) 0.28706(14) 0.07567(12) 0.0297(4) Uani 1 1 d . . .
C10 C -0.1457(3) 0.24929(18) -0.01702(14) 0.0419(5) Uani 1 1 d . . .
H10 H -0.124(2) 0.2850(16) -0.0708(16) 0.041(6) Uiso 1 1 d . . .
C11 C -0.2617(3) 0.16849(17) -0.03027(15) 0.0476(6) Uani 1 1 d . . .
H11 H -0.324(2) 0.1447(16) -0.0937(16) 0.040(6) Uiso 1 1 d . . .
C12 C -0.2895(3) 0.11955(16) 0.04856(15) 0.0423(5) Uani 1 1 d . . .
H12 H -0.376(2) 0.0602(16) 0.0416(15) 0.039(6) Uiso 1 1 d . . .
C13 C -0.1995(2) 0.15124(14) 0.14084(14) 0.0343(5) Uani 1 1 d . . .
H13 H -0.224(2) 0.1159(16) 0.2003(15) 0.040(6) Uiso 1 1 d . . .
C14 C -0.0791(2) 0.23560(14) 0.15562(12) 0.0271(4) Uani 1 1 d . . .
C15 C 0.01661(19) 0.27679(13) 0.24952(12) 0.0242(4) Uani 1 1 d . . .
C16 C -0.06701(19) 0.15926(13) 0.36857(11) 0.0245(4) Uani 1 1 d . . .
C17 C -0.1935(2) 0.16000(15) 0.39280(14) 0.0323(4) Uani 1 1 d . . .
H17 H -0.231(2) 0.2178(17) 0.3887(14) 0.039(6) Uiso 1 1 d . . .
C18 C -0.2761(2) 0.07456(15) 0.41815(15) 0.0393(5) Uani 1 1 d . . .
H18 H -0.364(3) 0.0748(18) 0.4381(16) 0.051(7) Uiso 1 1 d . . .
C19 C -0.2323(2) -0.01056(15) 0.41785(14) 0.0374(5) Uani 1 1 d . . .
H19 H -0.294(3) -0.075(2) 0.4394(18) 0.068(8) Uiso 1 1 d . . .
C20 C -0.1058(2) -0.01056(15) 0.39168(14) 0.0370(5) Uani 1 1 d . . .
H20 H -0.071(2) -0.0704(17) 0.3891(15) 0.044(6) Uiso 1 1 d . . .
C21 C -0.0213(2) 0.07520(14) 0.36785(13) 0.0308(4) Uani 1 1 d . . .
H21 H 0.074(2) 0.0793(16) 0.3511(15) 0.039(6) Uiso 1 1 d . . .
C22 C 0.17581(18) 0.30504(12) 0.51142(12) 0.0236(4) Uani 1 1 d . . .
C23 C 0.30246(18) 0.27467(12) 0.55373(12) 0.0233(4) Uani 1 1 d . . .
C24 C 0.3959(2) 0.25600(14) 0.49878(14) 0.0301(4) Uani 1 1 d . . .
H24 H 0.364(2) 0.2613(16) 0.4284(15) 0.038(6) Uiso 1 1 d . . .
C25 C 0.5232(2) 0.23271(15) 0.54192(15) 0.0351(5) Uani 1 1 d . . .
H25 H 0.583(2) 0.2175(17) 0.5025(16) 0.050(6) Uiso 1 1 d . . .
C26 C 0.5647(2) 0.22372(15) 0.64285(15) 0.0330(4) Uani 1 1 d . . .
H26 H 0.661(2) 0.2078(15) 0.6708(14) 0.031(5) Uiso 1 1 d . . .
C27 C 0.4767(2) 0.23687(14) 0.69771(14) 0.0293(4) Uani 1 1 d . . .
H27 H 0.500(2) 0.2268(14) 0.7670(14) 0.024(5) Uiso 1 1 d . . .
C28 C 0.34224(18) 0.26278(12) 0.65605(12) 0.0232(4) Uani 1 1 d . . .
C29 C 0.24983(18) 0.27764(12) 0.71266(11) 0.0231(4) Uani 1 1 d . . .
C31 C 0.12517(18) 0.31023(12) 0.67002(12) 0.0234(4) Uani 1 1 d . . .
C32 C 0.03177(19) 0.33072(14) 0.72497(13) 0.0275(4) Uani 1 1 d . . .
H32 H 0.057(2) 0.3184(15) 0.7910(15) 0.033(5) Uiso 1 1 d . . .
C33 C -0.0799(2) 0.37052(15) 0.68526(14) 0.0335(4) Uani 1 1 d . . .
H33 H -0.140(2) 0.3849(15) 0.7253(15) 0.036(5) Uiso 1 1 d . . .
C34 C -0.1101(2) 0.39154(15) 0.58658(15) 0.0329(4) Uani 1 1 d . . .
H34 H -0.186(2) 0.4229(17) 0.5617(15) 0.043(6) Uiso 1 1 d . . .
C35 C -0.02905(19) 0.36906(13) 0.52985(13) 0.0278(4) Uani 1 1 d . . .
H35 H -0.0489(17) 0.3833(12) 0.4615(12) 0.011(4) Uiso 1 1 d . . .
C36 C 0.08949(18) 0.32660(12) 0.56870(12) 0.0228(4) Uani 1 1 d . . .
C37 C 0.28777(18) 0.26120(13) 0.81786(12) 0.0240(4) Uani 1 1 d . . .
C38 C 0.33368(19) 0.33966(14) 0.88843(12) 0.0258(4) Uani 1 1 d . . .
H38 H 0.339(2) 0.4063(18) 0.8702(16) 0.046(6) Uiso 1 1 d . . .
C39 C 0.36916(19) 0.32467(14) 0.98637(12) 0.0270(4) Uani 1 1 d . . .
H39 H 0.401(2) 0.3807(15) 1.0338(14) 0.034(5) Uiso 1 1 d . . .
C40 C 0.35795(18) 0.23105(13) 1.01655(12) 0.0253(4) Uani 1 1 d . . .
C41 C 0.3123(2) 0.15209(14) 0.94612(13) 0.0284(4) Uani 1 1 d . . .
H41 H 0.310(2) 0.0877(16) 0.9659(15) 0.036(6) Uiso 1 1 d . . .
C42 C 0.2775(2) 0.16780(14) 0.84857(12) 0.0286(4) Uani 1 1 d . . .
H42 H 0.250(2) 0.1136(16) 0.7993(14) 0.035(5) Uiso 1 1 d . . .
C43 C 0.3172(2) 0.13132(14) 1.15066(12) 0.0282(4) Uani 1 1 d . . .
C44 C 0.1654(2) 0.09296(16) 1.11334(14) 0.0347(5) Uani 1 1 d . . .
H44 H 0.110(2) 0.1259(15) 1.0635(14) 0.032(5) Uiso 1 1 d . . .
C45 C 0.0932(2) 0.00977(17) 1.14782(16) 0.0442(6) Uani 1 1 d . . .
H45 H -0.014(3) -0.0164(18) 1.1207(16) 0.050(7) Uiso 1 1 d . . .
C46 C 0.1684(3) -0.03527(17) 1.22130(16) 0.0481(6) Uani 1 1 d . . .
H46 H 0.111(2) -0.0974(17) 1.2510(15) 0.046(6) Uiso 1 1 d . . .
C47 C 0.3197(3) 0.00343(17) 1.25998(17) 0.0492(6) Uani 1 1 d . . .
H47 H 0.372(3) -0.029(2) 1.318(2) 0.086(10) Uiso 1 1 d . . .
C48 C 0.3932(2) 0.08530(16) 1.22406(15) 0.0400(5) Uani 1 1 d . . .
H48 H 0.502(3) 0.1118(18) 1.2511(17) 0.058(7) Uiso 1 1 d . . .
C49 C 0.50296(19) 0.28905(13) 1.18369(11) 0.0245(4) Uani 1 1 d . . .
C50 C 0.4736(2) 0.32085(15) 1.26572(13) 0.0316(4) Uani 1 1 d . . .
H50 H 0.376(2) 0.2946(15) 1.2724(14) 0.034(5) Uiso 1 1 d . . .
C51 C 0.5789(2) 0.39240(16) 1.33144(13) 0.0370(5) Uani 1 1 d . . .
H51 H 0.555(2) 0.4160(16) 1.3880(15) 0.041(6) Uiso 1 1 d . . .
C52 C 0.7137(2) 0.43294(15) 1.31513(14) 0.0375(5) Uani 1 1 d . . .
H52 H 0.783(2) 0.4814(17) 1.3624(16) 0.045(6) Uiso 1 1 d . . .
C53 C 0.7433(2) 0.40172(14) 1.23246(15) 0.0345(5) Uani 1 1 d . . .
H53 H 0.844(3) 0.4313(18) 1.2185(17) 0.055(7) Uiso 1 1 d . . .
C54 C 0.6381(2) 0.32953(14) 1.16689(13) 0.0288(4) Uani 1 1 d . . .
H54 H 0.657(2) 0.3087(14) 1.1085(14) 0.030(5) Uiso 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
C1 N2 1.314(2) . ?
C1 N1 1.384(2) . ?
C1 C22 1.484(2) . ?
N1 C15 1.396(2) . ?
N1 C16 1.437(2) . ?
N2 C2 1.386(2) . ?
C2 C15 1.376(2) . ?
C2 C3 1.437(2) . ?
N3 C43 1.410(2) . ?
N3 C40 1.413(2) . ?
N3 C49 1.428(2) . ?
C3 C4 1.405(3) . ?
C3 C8 1.419(3) . ?
C4 C5 1.383(3) . ?
C5 C6 1.396(3) . ?
C6 C7 1.373(3) . ?
C7 C8 1.416(3) . ?
C8 C9 1.462(3) . ?
C9 C10 1.414(3) . ?
C9 C14 1.420(3) . ?
C10 C11 1.364(3) . ?
C11 C12 1.386(3) . ?
C12 C13 1.378(3) . ?
C13 C14 1.419(3) . ?
C14 C15 1.439(2) . ?
C16 C17 1.373(3) . ?
C16 C21 1.379(3) . ?
C17 C18 1.388(3) . ?
C18 C19 1.383(3) . ?
C19 C20 1.384(3) . ?
C20 C21 1.390(3) . ?
C22 C23 1.402(3) . ?
C22 C36 1.406(2) . ?
C23 C24 1.425(2) . ?
C23 C28 1.440(2) . ?
C24 C25 1.359(3) . ?
C25 C26 1.414(3) . ?
C26 C27 1.354(3) . ?
C27 C28 1.433(3) . ?
C28 C29 1.416(2) . ?
C29 C31 1.404(3) . ?
C29 C37 1.492(2) . ?
C31 C32 1.433(2) . ?
C31 C36 1.439(2) . ?
C32 C33 1.351(3) . ?
C33 C34 1.420(3) . ?
C34 C35 1.364(3) . ?
C35 C36 1.427(3) . ?
C37 C42 1.391(3) . ?
C37 C38 1.398(2) . ?
C38 C39 1.389(2) . ?
C39 C40 1.391(3) . ?
C40 C41 1.401(2) . ?
C41 C42 1.385(3) . ?
C43 C48 1.391(3) . ?
C43 C44 1.395(3) . ?
C44 C45 1.384(3) . ?
C45 C46 1.380(4) . ?
C46 C47 1.393(3) . ?
C47 C48 1.386(3) . ?
C49 C50 1.381(2) . ?
C49 C54 1.386(3) . ?
C50 C51 1.385(3) . ?
C51 C52 1.380(3) . ?
C52 C53 1.388(3) . ?
C53 C54 1.388(3) . ?

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
N2 C1 N1 112.61(15) . . ?
N2 C1 C22 126.10(15) . . ?
N1 C1 C22 121.25(15) . . ?
C1 N1 C15 106.08(14) . . ?
C1 N1 C16 125.63(14) . . ?
C15 N1 C16 128.03(14) . . ?
C1 N2 C2 104.86(15) . . ?
C15 C2 N2 111.26(16) . . ?
C15 C2 C3 121.82(16) . . ?
N2 C2 C3 126.92(16) . . ?
C43 N3 C40 121.26(14) . . ?
C43 N3 C49 119.39(14) . . ?
C40 N3 C49 119.23(15) . . ?
C4 C3 C8 121.33(17) . . ?
C4 C3 C2 121.70(16) . . ?
C8 C3 C2 116.97(17) . . ?
C5 C4 C3 119.90(19) . . ?
C4 C5 C6 119.7(2) . . ?
C7 C6 C5 120.8(2) . . ?
C6 C7 C8 121.71(19) . . ?
C7 C8 C3 116.58(19) . . ?
C7 C8 C9 122.76(17) . . ?
C3 C8 C9 120.65(17) . . ?
C10 C9 C14 116.71(19) . . ?
C10 C9 C8 121.93(19) . . ?
C14 C9 C8 121.35(16) . . ?
C11 C10 C9 122.5(2) . . ?
C10 C11 C12 120.20(19) . . ?
C13 C12 C11 120.5(2) . . ?
C12 C13 C14 119.8(2) . . ?
C13 C14 C9 120.28(16) . . ?
C13 C14 C15 123.85(17) . . ?
C9 C14 C15 115.83(17) . . ?
C2 C15 N1 105.19(14) . . ?
C2 C15 C14 123.34(17) . . ?
N1 C15 C14 131.45(16) . . ?
C17 C16 C21 121.37(18) . . ?
C17 C16 N1 119.84(17) . . ?
C21 C16 N1 118.79(16) . . ?
C16 C17 C18 119.2(2) . . ?
C19 C18 C17 120.3(2) . . ?
C18 C19 C20 119.78(19) . . ?
C19 C20 C21 120.1(2) . . ?
C16 C21 C20 119.16(19) . . ?
C23 C22 C36 120.45(15) . . ?
C23 C22 C1 119.45(15) . . ?
C36 C22 C1 120.10(16) . . ?
C22 C23 C24 122.07(16) . . ?
C22 C23 C28 119.84(15) . . ?
C24 C23 C28 118.08(16) . . ?
C25 C24 C23 121.32(17) . . ?
C24 C25 C26 120.64(18) . . ?
C27 C26 C25 120.33(18) . . ?
C26 C27 C28 121.27(18) . . ?
C29 C28 C27 121.90(16) . . ?
C29 C28 C23 119.83(16) . . ?
C27 C28 C23 118.27(16) . . ?
C31 C29 C28 119.75(15) . . ?
C31 C29 C37 120.41(15) . . ?
C28 C29 C37 119.81(16) . . ?
C29 C31 C32 122.03(15) . . ?
C29 C31 C36 120.25(15) . . ?
C32 C31 C36 117.70(16) . . ?
C33 C32 C31 121.46(17) . . ?
C32 C33 C34 120.72(18) . . ?
C35 C34 C33 120.12(19) . . ?
C34 C35 C36 121.01(17) . . ?
C22 C36 C35 121.50(16) . . ?
C22 C36 C31 119.64(16) . . ?
C35 C36 C31 118.79(16) . . ?
C42 C37 C38 118.12(16) . . ?
C42 C37 C29 121.24(15) . . ?
C38 C37 C29 120.63(16) . . ?
C39 C38 C37 120.80(18) . . ?
C38 C39 C40 120.76(16) . . ?
C39 C40 C41 118.70(16) . . ?
C39 C40 N3 120.94(15) . . ?
C41 C40 N3 120.35(17) . . ?
C42 C41 C40 120.12(18) . . ?
C41 C42 C37 121.50(17) . . ?
C48 C43 C44 118.64(19) . . ?
C48 C43 N3 119.95(17) . . ?
C44 C43 N3 121.41(18) . . ?
C45 C44 C43 120.3(2) . . ?
C46 C45 C44 121.0(2) . . ?
C45 C46 C47 119.0(2) . . ?
C48 C47 C46 120.2(2) . . ?
C47 C48 C43 120.8(2) . . ?
C50 C49 C54 119.77(17) . . ?
C50 C49 N3 119.93(16) . . ?
C54 C49 N3 120.30(16) . . ?
C49 C50 C51 120.30(19) . . ?
C52 C51 C50 120.20(18) . . ?
C51 C52 C53 119.69(18) . . ?
C52 C53 C54 120.13(19) . . ?
C49 C54 C53 119.91(17) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.050
####################################################################### 
# 
# 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 1520272'
_audit_update_record             
;
2016-12-01 deposited with the CCDC.
2017-01-22 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         'C53 H33 N3'
_chemical_formula_sum            'C53 H33 N3'
_chemical_formula_weight         711.82

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                   9.0678(18)
_cell_length_b                   13.681(3)
_cell_length_c                   16.569(3)
_cell_angle_alpha                94.64(3)
_cell_angle_beta                 102.84(3)
_cell_angle_gamma                106.29(3)
_cell_volume                     1901.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9684
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.775

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_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                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18119
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.012
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             8467
_reflns_number_gt                3624
_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)+(0.1032P)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         8467
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1744
_refine_ls_R_factor_gt           0.0753
_refine_ls_wR_factor_ref         0.2337
_refine_ls_wR_factor_gt          0.1752
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
C1 C 0.9107(4) 0.9209(2) 0.23047(19) 0.0475(8) Uani 1 1 d . . . . .
C2 C 1.0806(4) 0.8116(2) 0.25962(19) 0.0466(8) Uani 1 1 d . . . . .
C3 C 0.9418(4) 0.7233(2) 0.24548(19) 0.0474(8) Uani 1 1 d . . . . .
C4 C 1.3777(4) 1.1184(2) 0.2266(2) 0.0486(8) Uani 1 1 d . . . . .
C5 C 0.7722(4) 0.8327(2) 0.21675(19) 0.0460(7) Uani 1 1 d . . . . .
N2 N 1.2517(3) 1.03119(19) 0.19399(16) 0.0509(7) Uani 1 1 d . . . . .
C7 C 1.0622(4) 0.9091(2) 0.25222(19) 0.0468(8) Uani 1 1 d . . . . .
C8 C 0.6465(4) 0.6419(2) 0.2052(2) 0.0494(8) Uani 1 1 d . . . . .
N1 N 1.2921(3) 1.06159(18) 0.33304(15) 0.0487(7) Uani 1 1 d . . . . .
C10 C 1.4720(4) 1.1823(2) 0.1809(2) 0.0520(9) Uani 1 1 d . . . . .
C11 C 0.7906(4) 0.7349(2) 0.22435(19) 0.0474(8) Uani 1 1 d . . . . .
C12 C 1.2026(4) 0.9991(2) 0.2590(2) 0.0476(8) Uani 1 1 d . . . . .
C13 C 0.3591(4) 0.4512(2) 0.29657(19) 0.0483(8) Uani 1 1 d . . . . .
C14 C 0.2279(4) 0.3796(2) 0.2403(2) 0.0518(8) Uani 1 1 d . . . . .
N3 N 0.2392(3) 0.39037(19) 0.15901(16) 0.0551(8) Uani 1 1 d . . . . .
C16 C 1.4064(4) 1.1399(2) 0.3119(2) 0.0486(8) Uani 1 1 d . . . . .
C17 C 0.5901(4) 0.5956(2) 0.2679(2) 0.0493(8) Uani 1 1 d . . . . .
H17A H 0.6440 0.6211 0.3236 0.059 Uiso 1 1 calc R U . . .
C18 C 0.3740(4) 0.4720(2) 0.1628(2) 0.0505(8) Uani 1 1 d . . . . .
C19 C 0.4535(4) 0.5113(2) 0.24852(19) 0.0464(8) Uani 1 1 d . . . . .
C20 C 0.8900(4) 1.0196(2) 0.2211(2) 0.0624(10) Uani 1 1 d . . . . .
H20A H 0.9785 1.0774 0.2300 0.075 Uiso 1 1 calc R U . . .
C21 C 1.5970(4) 1.2696(2) 0.2272(2) 0.0586(9) Uani 1 1 d . . . . .
C22 C 0.9674(4) 0.6254(2) 0.2516(2) 0.0645(10) Uani 1 1 d . . . . .
H22A H 0.8797 0.5671 0.2431 0.077 Uiso 1 1 calc R U . . .
C23 C 0.6219(4) 0.8490(3) 0.1949(2) 0.0583(9) Uani 1 1 d . . . . .
H23A H 0.5310 0.7927 0.1857 0.070 Uiso 1 1 calc R U . . .
C24 C 0.5670(4) 0.6004(3) 0.1216(2) 0.0591(10) Uani 1 1 d . . . . .
H24A H 0.6064 0.6311 0.0795 0.071 Uiso 1 1 calc R U . . .
C25 C 1.2330(4) 0.7955(3) 0.2778(2) 0.0573(9) Uani 1 1 d . . . . .
H25A H 1.3237 0.8519 0.2868 0.069 Uiso 1 1 calc R U . . .
C26 C 0.4327(4) 0.5161(3) 0.0994(2) 0.0607(10) Uani 1 1 d . . . . .
H26A H 0.3827 0.4894 0.0434 0.073 Uiso 1 1 calc R U . . .
C27 C 0.6054(5) 0.9432(3) 0.1869(3) 0.0714(11) Uani 1 1 d . . . . .
H27A H 0.5047 0.9511 0.1732 0.086 Uiso 1 1 calc R U . . .
C28 C 1.6265(4) 1.2916(2) 0.3177(2) 0.0583(9) Uani 1 1 d . . . . .
C29 C 1.5330(4) 1.2254(2) 0.3618(2) 0.0531(9) Uani 1 1 d . . . . .
C30 C 0.3692(4) 0.4572(3) 0.3822(2) 0.0633(10) Uani 1 1 d . . . . .
H30A H 0.4571 0.5029 0.4208 0.076 Uiso 1 1 calc R U . . .
C31 C 1.2612(4) 1.0526(2) 0.4144(2) 0.0532(9) Uani 1 1 d . . . . .
C32 C 1.2490(4) 0.7011(3) 0.2821(2) 0.0686(11) Uani 1 1 d . . . . .
H32A H 1.3496 0.6929 0.2937 0.082 Uiso 1 1 calc R U . . .
C33 C 0.1037(4) 0.3174(2) 0.2670(2) 0.0611(10) Uani 1 1 d . . . . .
H33A H 0.0156 0.2710 0.2290 0.073 Uiso 1 1 calc R U . . .
C34 C 1.1124(5) 0.6144(3) 0.2689(3) 0.0737(12) Uani 1 1 d . . . . .
H34A H 1.1237 0.5493 0.2723 0.088 Uiso 1 1 calc R U . . .
C35 C 0.1267(4) 0.3300(3) 0.0850(2) 0.0587(9) Uani 1 1 d . . . . .
C36 C 1.4456(5) 1.1592(3) 0.0937(2) 0.0719(11) Uani 1 1 d . . . . .
H36A H 1.3639 1.1013 0.0640 0.086 Uiso 1 1 calc R U . . .
C37 C 0.7419(5) 1.0292(3) 0.1995(3) 0.0775(12) Uani 1 1 d . . . . .
H37A H 0.7302 1.0937 0.1928 0.093 Uiso 1 1 calc R U . . .
C38 C 1.2950(5) 0.9767(3) 0.4574(2) 0.0707(11) Uani 1 1 d . . . . .
H38A H 1.3329 0.9281 0.4334 0.085 Uiso 1 1 calc R U . . .
C39 C 1.5717(5) 1.2469(3) 0.4496(2) 0.0755(12) Uani 1 1 d . . . . .
H39A H 1.5124 1.2033 0.4790 0.091 Uiso 1 1 calc R U . . .
C40 C 0.0839(5) 0.2227(3) 0.0770(3) 0.0812(12) Uani 1 1 d . . . . .
H40A H 0.1315 0.1906 0.1180 0.097 Uiso 1 1 calc R U . . .
C41 C 0.1160(5) 0.3271(3) 0.3515(3) 0.0712(11) Uani 1 1 d . . . . .
H41A H 0.0335 0.2871 0.3707 0.085 Uiso 1 1 calc R U . . .
C42 C 1.7507(5) 1.3778(3) 0.3646(3) 0.0821(13) Uani 1 1 d . . . . .
H42A H 1.8121 1.4225 0.3368 0.099 Uiso 1 1 calc R U . . .
C43 C 0.2463(5) 0.3942(3) 0.4087(3) 0.0737(11) Uani 1 1 d . . . . .
H43A H 0.2520 0.3972 0.4656 0.088 Uiso 1 1 calc R U . . .
C44 C 1.6905(5) 1.3309(3) 0.1810(3) 0.0825(13) Uani 1 1 d . . . . .
H44A H 1.7742 1.3888 0.2090 0.099 Uiso 1 1 calc R U . . .
C45 C 0.0551(5) 0.3762(3) 0.0245(2) 0.0780(13) Uani 1 1 d . . . . .
H45A H 0.0818 0.4476 0.0304 0.094 Uiso 1 1 calc R U . . .
C46 C 1.1986(6) 1.1210(3) 0.4481(3) 0.0837(13) Uani 1 1 d . . . . .
H46A H 1.1704 1.1701 0.4176 0.100 Uiso 1 1 calc R U . . .
C47 C -0.0582(6) 0.3157(4) -0.0460(3) 0.1040(18) Uani 1 1 d . . . . .
H47A H -0.1041 0.3468 -0.0883 0.125 Uiso 1 1 calc R U . . .
C48 C 1.6599(7) 1.3066(4) 0.0963(4) 0.1046(17) Uani 1 1 d . . . . .
H48A H 1.7227 1.3492 0.0677 0.126 Uiso 1 1 calc R U . . .
C49 C 1.6952(6) 1.3309(3) 0.4928(3) 0.0956(15) Uani 1 1 d . . . . .
H49A H 1.7203 1.3436 0.5510 0.115 Uiso 1 1 calc R U . . .
C50 C 1.7831(5) 1.3971(3) 0.4490(4) 0.0988(16) Uani 1 1 d . . . . .
H50A H 1.8649 1.4553 0.4781 0.119 Uiso 1 1 calc R U . . .
C51 C 1.5404(6) 1.2220(4) 0.0522(3) 0.0966(16) Uani 1 1 d . . . . .
H51A H 1.5229 1.2068 -0.0055 0.116 Uiso 1 1 calc R U . . .
C52 C 1.2144(6) 1.0422(4) 0.5719(3) 0.0928(15) Uani 1 1 d . . . . .
H52A H 1.1999 1.0389 0.6255 0.111 Uiso 1 1 calc R U . . .
C53 C -0.1019(6) 0.2109(5) -0.0532(3) 0.1074(19) Uani 1 1 d . . . . .
H53A H -0.1807 0.1706 -0.0993 0.129 Uiso 1 1 calc R U . . .
C54 C -0.0300(6) 0.1657(4) 0.0072(4) 0.1022(17) Uani 1 1 d . . . . .
H54A H -0.0587 0.0942 0.0010 0.123 Uiso 1 1 calc R U . . .
C55 C 1.2718(6) 0.9734(4) 0.5367(3) 0.0936(15) Uani 1 1 d . . . . .
H55A H 1.2963 0.9228 0.5665 0.112 Uiso 1 1 calc R U . . .
C56 C 1.1774(6) 1.1166(4) 0.5286(3) 0.1021(16) Uani 1 1 d . . . . .
H56A H 1.1381 1.1642 0.5528 0.122 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C7 1.399(4) . ?
C1 C20 1.429(4) . ?
C1 C5 1.437(4) . ?
C2 C7 1.402(4) . ?
C2 C25 1.430(5) . ?
C2 C3 1.439(4) . ?
C3 C11 1.395(4) . ?
C3 C22 1.429(4) . ?
C4 N2 1.370(4) . ?
C4 C16 1.372(4) . ?
C4 C10 1.430(4) . ?
C5 C11 1.406(4) . ?
C5 C23 1.415(5) . ?
N2 C12 1.316(4) . ?
C7 C12 1.478(4) . ?
C8 C17 1.379(4) . ?
C8 C24 1.399(5) . ?
C8 C11 1.498(4) . ?
N1 C12 1.376(4) . ?
N1 C16 1.394(4) . ?
N1 C31 1.445(4) . ?
C10 C36 1.405(5) . ?
C10 C21 1.416(5) . ?
C13 C30 1.395(5) . ?
C13 C14 1.396(4) . ?
C13 C19 1.434(4) . ?
C14 C33 1.390(4) . ?
C14 N3 1.390(4) . ?
N3 C18 1.390(4) . ?
N3 C35 1.427(4) . ?
C16 C29 1.427(4) . ?
C17 C19 1.389(4) . ?
C18 C26 1.386(4) . ?
C18 C19 1.425(4) . ?
C20 C37 1.358(5) . ?
C21 C44 1.415(5) . ?
C21 C28 1.454(5) . ?
C22 C34 1.335(5) . ?
C23 C27 1.352(5) . ?
C24 C26 1.377(4) . ?
C25 C32 1.345(5) . ?
C27 C37 1.411(5) . ?
C28 C42 1.407(5) . ?
C28 C29 1.423(4) . ?
C29 C39 1.405(5) . ?
C30 C43 1.385(5) . ?
C31 C46 1.366(5) . ?
C31 C38 1.372(5) . ?
C32 C34 1.415(5) . ?
C33 C41 1.373(5) . ?
C35 C45 1.367(5) . ?
C35 C40 1.396(5) . ?
C36 C51 1.377(5) . ?
C38 C55 1.378(5) . ?
C39 C49 1.369(5) . ?
C40 C54 1.373(6) . ?
C41 C43 1.374(5) . ?
C42 C50 1.351(6) . ?
C44 C48 1.363(7) . ?
C45 C47 1.392(6) . ?
C46 C56 1.393(6) . ?
C47 C53 1.363(7) . ?
C48 C51 1.363(7) . ?
C49 C50 1.394(6) . ?
C52 C55 1.348(6) . ?
C52 C56 1.366(6) . ?
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
C7 C1 C20 121.3(3) . . ?
C7 C1 C5 119.9(3) . . ?
C20 C1 C5 118.8(3) . . ?
C7 C2 C25 122.4(3) . . ?
C7 C2 C3 119.3(3) . . ?
C25 C2 C3 118.2(3) . . ?
C11 C3 C22 122.9(3) . . ?
C11 C3 C2 120.1(3) . . ?
C22 C3 C2 116.9(3) . . ?
N2 C4 C16 111.6(3) . . ?
N2 C4 C10 126.7(3) . . ?
C16 C4 C10 121.8(3) . . ?
C11 C5 C23 123.0(3) . . ?
C11 C5 C1 119.5(3) . . ?
C23 C5 C1 117.5(3) . . ?
C12 N2 C4 105.0(3) . . ?
C1 C7 C2 120.7(3) . . ?
C1 C7 C12 119.1(3) . . ?
C2 C7 C12 120.0(3) . . ?
C17 C8 C24 119.0(3) . . ?
C17 C8 C11 121.7(3) . . ?
C24 C8 C11 119.4(3) . . ?
C12 N1 C16 106.2(2) . . ?
C12 N1 C31 126.0(2) . . ?
C16 N1 C31 127.5(3) . . ?
C36 C10 C21 120.6(3) . . ?
C36 C10 C4 122.0(3) . . ?
C21 C10 C4 117.4(3) . . ?
C3 C11 C5 120.5(3) . . ?
C3 C11 C8 119.8(3) . . ?
C5 C11 C8 119.6(3) . . ?
N2 C12 N1 112.3(2) . . ?
N2 C12 C7 123.5(3) . . ?
N1 C12 C7 124.1(3) . . ?
C30 C13 C14 119.1(3) . . ?
C30 C13 C19 133.1(3) . . ?
C14 C13 C19 107.6(3) . . ?
C33 C14 N3 128.8(3) . . ?
C33 C14 C13 121.8(3) . . ?
N3 C14 C13 109.1(3) . . ?
C14 N3 C18 108.3(2) . . ?
C14 N3 C35 125.1(3) . . ?
C18 N3 C35 126.6(3) . . ?
C4 C16 N1 104.9(3) . . ?
C4 C16 C29 123.1(3) . . ?
N1 C16 C29 131.9(3) . . ?
C8 C17 C19 120.6(3) . . ?
C26 C18 N3 130.6(3) . . ?
C26 C18 C19 120.7(3) . . ?
N3 C18 C19 108.7(3) . . ?
C17 C19 C18 119.0(3) . . ?
C17 C19 C13 134.7(3) . . ?
C18 C19 C13 106.2(3) . . ?
C37 C20 C1 120.4(3) . . ?
C44 C21 C10 116.5(4) . . ?
C44 C21 C28 123.1(4) . . ?
C10 C21 C28 120.4(3) . . ?
C34 C22 C3 122.6(3) . . ?
C27 C23 C5 122.6(3) . . ?
C26 C24 C8 122.5(3) . . ?
C32 C25 C2 121.9(3) . . ?
C24 C26 C18 118.1(3) . . ?
C23 C27 C37 119.5(4) . . ?
C42 C28 C29 118.0(4) . . ?
C42 C28 C21 121.0(3) . . ?
C29 C28 C21 121.0(3) . . ?
C39 C29 C28 118.8(3) . . ?
C39 C29 C16 124.9(3) . . ?
C28 C29 C16 116.3(3) . . ?
C43 C30 C13 119.0(3) . . ?
C46 C31 C38 120.4(3) . . ?
C46 C31 N1 119.1(3) . . ?
C38 C31 N1 120.5(3) . . ?
C25 C32 C34 119.8(4) . . ?
C41 C33 C14 117.5(3) . . ?
C22 C34 C32 120.5(3) . . ?
C45 C35 C40 120.2(3) . . ?
C45 C35 N3 120.5(3) . . ?
C40 C35 N3 119.1(3) . . ?
C51 C36 C10 120.2(4) . . ?
C20 C37 C27 121.1(3) . . ?
C31 C38 C55 119.1(4) . . ?
C49 C39 C29 121.3(4) . . ?
C54 C40 C35 118.4(4) . . ?
C33 C41 C43 122.1(3) . . ?
C50 C42 C28 121.6(4) . . ?
C41 C43 C30 120.5(4) . . ?
C48 C44 C21 121.1(4) . . ?
C35 C45 C47 119.6(4) . . ?
C31 C46 C56 119.3(4) . . ?
C53 C47 C45 120.2(5) . . ?
C44 C48 C51 122.1(4) . . ?
C39 C49 C50 119.5(4) . . ?
C42 C50 C49 120.8(4) . . ?
C48 C51 C36 119.5(5) . . ?
C55 C52 C56 119.9(4) . . ?
C54 C53 C47 119.6(4) . . ?
C53 C54 C40 121.9(5) . . ?
C52 C55 C38 121.2(4) . . ?
C52 C56 C46 119.9(5) . . ?

_refine_diff_density_max         0.196
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.048



