# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 1058058'
_audit_update_record             
;
2015-04-06 deposited with the CCDC.
2015-05-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H43 N5'
_chemical_formula_weight         906.05

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

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

_cell_length_a                   9.4500(19)
_cell_length_b                   16.690(3)
_cell_length_c                   19.570(4)
_cell_angle_alpha                82.49(3)
_cell_angle_beta                 88.39(3)
_cell_angle_gamma                74.90(3)
_cell_volume                     2954.4(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    640
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      25.00

_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    1.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             948
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9881
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_process_details   sadabs

_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  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            22760
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10069
_reflns_number_gt                6037
_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)+(0.1021P)²+0.0000P] 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         10069
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1685
_refine_ls_wR_factor_gt          0.1548
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.949
_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 0.5055(3) 0.92223(16) 0.86012(11) 0.0657(6) Uani 1 1 d . . .
C2 C 0.4911(4) 0.84717(19) 0.84487(15) 0.0996(10) Uani 1 1 d . . .
H2 H 0.4590 0.8429 0.8013 0.120 Uiso 1 1 calc R . .
C3 C 0.5245(5) 0.7774(2) 0.8943(2) 0.1304(14) Uani 1 1 d . . .
H3 H 0.5163 0.7259 0.8838 0.156 Uiso 1 1 calc R . .
C4 C 0.5698(5) 0.7848(3) 0.9590(2) 0.1283(15) Uani 1 1 d . . .
H4 H 0.5942 0.7379 0.9919 0.154 Uiso 1 1 calc R . .
C5 C 0.5791(4) 0.8596(3) 0.97504(16) 0.1077(11) Uani 1 1 d . . .
H5 H 0.6059 0.8646 1.0194 0.129 Uiso 1 1 calc R . .
C6 C 0.5491(3) 0.92776(19) 0.92599(12) 0.0809(8) Uani 1 1 d . . .
H6 H 0.5581 0.9788 0.9369 0.097 Uiso 1 1 calc R . .
C7 C 0.3825(2) 1.06952(15) 0.82636(10) 0.0587(6) Uani 1 1 d . . .
C8 C 0.2517(3) 1.07061(18) 0.86099(11) 0.0712(7) Uani 1 1 d . . .
H8 H 0.2245 1.0210 0.8733 0.085 Uiso 1 1 calc R . .
C9 C 0.1631(3) 1.1444(2) 0.87690(13) 0.0895(9) Uani 1 1 d . . .
H9 H 0.0764 1.1443 0.9005 0.107 Uiso 1 1 calc R . .
C10 C 0.1989(4) 1.2180(2) 0.85897(14) 0.0996(10) Uani 1 1 d . . .
H10 H 0.1370 1.2680 0.8696 0.120 Uiso 1 1 calc R . .
C11 C 0.3296(4) 1.21730(19) 0.82454(14) 0.0946(9) Uani 1 1 d . . .
H11 H 0.3557 1.2672 0.8124 0.114 Uiso 1 1 calc R . .
C12 C 0.4211(3) 1.14342(17) 0.80814(11) 0.0720(7) Uani 1 1 d . . .
H12 H 0.5083 1.1436 0.7849 0.086 Uiso 1 1 calc R . .
C13 C 0.5392(2) 0.98952(14) 0.74341(10) 0.0536(5) Uani 1 1 d . . .
C14 C 0.4587(2) 1.03027(14) 0.68506(10) 0.0577(5) Uani 1 1 d . . .
H14 H 0.3609 1.0586 0.6894 0.069 Uiso 1 1 calc R . .
C15 C 0.5217(2) 1.02934(13) 0.62066(10) 0.0531(5) Uani 1 1 d . . .
H15 H 0.4657 1.0574 0.5823 0.064 Uiso 1 1 calc R . .
C16 C 0.6680(2) 0.98706(12) 0.61210(9) 0.0460(5) Uani 1 1 d . . .
C17 C 0.7466(2) 0.94433(13) 0.67060(10) 0.0512(5) Uani 1 1 d . . .
H17 H 0.8435 0.9143 0.6661 0.061 Uiso 1 1 calc R . .
C18 C 0.6840(2) 0.94546(14) 0.73568(10) 0.0546(5) Uani 1 1 d . . .
H18 H 0.7392 0.9167 0.7741 0.066 Uiso 1 1 calc R . .
C19 C 0.7347(2) 0.98907(12) 0.54262(9) 0.0459(5) Uani 1 1 d . . .
C20 C 0.7032(2) 1.06237(14) 0.49644(10) 0.0571(5) Uani 1 1 d . . .
H20 H 0.6410 1.1106 0.5100 0.069 Uiso 1 1 calc R . .
C21 C 0.7620(2) 1.06512(13) 0.43125(10) 0.0553(5) Uani 1 1 d . . .
H21 H 0.7387 1.1152 0.4018 0.066 Uiso 1 1 calc R . .
C22 C 0.8548(2) 0.99509(12) 0.40851(9) 0.0461(5) Uani 1 1 d . . .
C23 C 0.8885(3) 0.92216(14) 0.45467(11) 0.0671(7) Uani 1 1 d . . .
H23 H 0.9517 0.8741 0.4414 0.081 Uiso 1 1 calc R . .
C24 C 0.8292(3) 0.92003(14) 0.52025(10) 0.0633(6) Uani 1 1 d . . .
H24 H 0.8542 0.8703 0.5501 0.076 Uiso 1 1 calc R . .
C25 C 0.9073(2) 1.00558(13) 0.33668(10) 0.0483(5) Uani 1 1 d . . .
C26 C 0.9369(2) 1.06507(14) 0.23518(10) 0.0538(5) Uani 1 1 d . . .
C27 C 1.0149(2) 0.98355(14) 0.23591(9) 0.0522(5) Uani 1 1 d . . .
C29 C 0.9327(3) 1.12660(16) 0.17631(10) 0.0670(6) Uani 1 1 d . . .
C30 C 0.8591(4) 1.21000(19) 0.17674(13) 0.0920(9) Uani 1 1 d . . .
H30 H 0.8073 1.2270 0.2157 0.110 Uiso 1 1 calc R . .
C31 C 0.8616(5) 1.2679(2) 0.12033(17) 0.1324(14) Uani 1 1 d . . .
H31 H 0.8118 1.3238 0.1209 0.159 Uiso 1 1 calc R . .
C32 C 0.9396(6) 1.2418(3) 0.06236(17) 0.1542(19) Uani 1 1 d . . .
H32 H 0.9425 1.2806 0.0240 0.185 Uiso 1 1 calc R . .
C33 C 1.0116(5) 1.1602(3) 0.06127(14) 0.1223(13) Uani 1 1 d . . .
H33 H 1.0632 1.1444 0.0219 0.147 Uiso 1 1 calc R . .
C34 C 1.0108(3) 1.09885(19) 0.11760(11) 0.0794(8) Uani 1 1 d . . .
C35 C 1.0869(3) 1.01172(19) 0.11700(11) 0.0730(7) Uani 1 1 d . . .
C36 C 1.1547(3) 0.9824(2) 0.05680(13) 0.0944(10) Uani 1 1 d . . .
H36 H 1.1486 1.0197 0.0167 0.113 Uiso 1 1 calc R . .
C37 C 1.2285(3) 0.9011(3) 0.05575(15) 0.1039(11) Uani 1 1 d . . .
H37 H 1.2709 0.8837 0.0149 0.125 Uiso 1 1 calc R . .
C38 C 1.2416(3) 0.8436(2) 0.11472(15) 0.0946(10) Uani 1 1 d . . .
H38 H 1.2945 0.7883 0.1136 0.114 Uiso 1 1 calc R . .
C39 C 1.1757(3) 0.86878(19) 0.17519(13) 0.0778(7) Uani 1 1 d . . .
H39 H 1.1847 0.8304 0.2148 0.093 Uiso 1 1 calc R . .
C40 C 1.0955(2) 0.95198(16) 0.17692(11) 0.0613(6) Uani 1 1 d . . .
C41 C 1.0507(2) 0.85728(12) 0.32567(9) 0.0475(5) Uani 1 1 d . . .
C42 C 0.9719(2) 0.80230(14) 0.31225(11) 0.0591(6) Uani 1 1 d . . .
H42 H 0.8847 0.8214 0.2872 0.071 Uiso 1 1 calc R . .
C43 C 1.0240(2) 0.71865(14) 0.33639(12) 0.0617(6) Uani 1 1 d . . .
H43 H 0.9721 0.6812 0.3266 0.074 Uiso 1 1 calc R . .
C44 C 1.1517(2) 0.68918(13) 0.37475(10) 0.0527(5) Uani 1 1 d . . .
C45 C 1.2309(2) 0.74538(14) 0.38685(11) 0.0603(6) Uani 1 1 d . . .
H45 H 1.3180 0.7265 0.4119 0.072 Uiso 1 1 calc R . .
C46 C 1.1807(2) 0.82926(14) 0.36176(11) 0.0571(5) Uani 1 1 d . . .
H46 H 1.2347 0.8666 0.3693 0.068 Uiso 1 1 calc R . .
C47 C 1.2032(2) 0.59905(13) 0.39934(11) 0.0548(5) Uani 1 1 d . . .
C48 C 1.2676(2) 0.48062(13) 0.46973(11) 0.0541(5) Uani 1 1 d . . .
C49 C 1.2681(2) 0.46660(13) 0.40215(11) 0.0573(5) Uani 1 1 d . . .
C51 C 1.1955(2) 0.61616(13) 0.52414(10) 0.0520(5) Uani 1 1 d . . .
C52 C 1.3072(2) 0.63664(17) 0.55510(12) 0.0710(7) Uani 1 1 d . . .
H52 H 1.4031 0.6182 0.5402 0.085 Uiso 1 1 calc R . .
C53 C 1.2765(3) 0.68492(18) 0.60865(14) 0.0829(8) Uani 1 1 d . . .
H53 H 1.3517 0.6989 0.6301 0.100 Uiso 1 1 calc R . .
C54 C 1.1347(3) 0.71206(17) 0.62998(13) 0.0800(8) Uani 1 1 d . . .
H54 H 1.1137 0.7449 0.6657 0.096 Uiso 1 1 calc R . .
C55 C 1.0240(3) 0.69116(18) 0.59908(13) 0.0795(8) Uani 1 1 d . . .
H55 H 0.9281 0.7096 0.6140 0.095 Uiso 1 1 calc R . .
C56 C 1.0540(2) 0.64282(16) 0.54590(12) 0.0682(6) Uani 1 1 d . . .
H56 H 0.9786 0.6284 0.5249 0.082 Uiso 1 1 calc R . .
C57 C 1.3014(2) 0.41405(14) 0.52563(12) 0.0582(5) Uani 1 1 d . . .
C58 C 1.2996(3) 0.42570(17) 0.59574(13) 0.0770(7) Uani 1 1 d . . .
H58 H 1.2760 0.4796 0.6080 0.092 Uiso 1 1 calc R . .
C59 C 1.3325(3) 0.3578(2) 0.64639(14) 0.0920(9) Uani 1 1 d . . .
H59 H 1.3330 0.3663 0.6924 0.110 Uiso 1 1 calc R . .
C60 C 1.3648(3) 0.2770(2) 0.62926(16) 0.0905(9) Uani 1 1 d . . .
H60 H 1.3847 0.2314 0.6637 0.109 Uiso 1 1 calc R . .
C61 C 1.3671(3) 0.26467(16) 0.56170(15) 0.0752(7) Uani 1 1 d . . .
H61 H 1.3887 0.2102 0.5509 0.090 Uiso 1 1 calc R . .
C62 C 1.3381(2) 0.33110(14) 0.50784(12) 0.0600(6) Uani 1 1 d . . .
C63 C 1.3455(2) 0.31649(14) 0.43568(13) 0.0599(6) Uani 1 1 d . . .
C64 C 1.3106(2) 0.38378(14) 0.38307(12) 0.0605(6) Uani 1 1 d . . .
C65 C 1.3174(3) 0.36990(17) 0.31367(14) 0.0820(8) Uani 1 1 d . . .
H65 H 1.2923 0.4151 0.2791 0.098 Uiso 1 1 calc R . .
C66 C 1.3605(3) 0.29025(19) 0.29656(16) 0.0916(9) Uani 1 1 d . . .
H66 H 1.3643 0.2813 0.2506 0.110 Uiso 1 1 calc R . .
C67 C 1.3984(3) 0.22350(17) 0.34765(17) 0.0834(8) Uani 1 1 d . . .
H67 H 1.4301 0.1695 0.3359 0.100 Uiso 1 1 calc R . .
C68 C 1.3899(2) 0.23580(16) 0.41538(15) 0.0721(7) Uani 1 1 d . . .
H68 H 1.4141 0.1896 0.4491 0.087 Uiso 1 1 calc R . .
N1 N 0.4742(2) 0.99339(12) 0.80956(8) 0.0649(5) Uani 1 1 d . . .
N2 N 0.87104(19) 1.07888(11) 0.29772(8) 0.0524(4) Uani 1 1 d . . .
N3 N 1.22655(18) 0.56712(11) 0.46753(9) 0.0529(4) Uani 1 1 d . . .
N4 N 1.2268(2) 0.54063(12) 0.35881(9) 0.0630(5) Uani 1 1 d . . .
N5 N 0.99568(17) 0.94470(10) 0.30154(8) 0.0486(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
C1 C2 1.366(4) . ?
C1 C6 1.386(3) . ?
C1 N1 1.415(3) . ?
C2 C3 1.387(4) . ?
C3 C4 1.380(5) . ?
C4 C5 1.351(5) . ?
C5 C6 1.363(4) . ?
C7 C12 1.376(3) . ?
C7 C8 1.390(3) . ?
C7 N1 1.412(3) . ?
C8 C9 1.365(4) . ?
C9 C10 1.358(4) . ?
C10 C11 1.388(4) . ?
C11 C12 1.380(4) . ?
C13 C14 1.386(3) . ?
C13 C18 1.389(3) . ?
C13 N1 1.419(2) . ?
C14 C15 1.379(3) . ?
C15 C16 1.395(3) . ?
C16 C17 1.389(3) . ?
C16 C19 1.483(2) . ?
C17 C18 1.390(3) . ?
C19 C24 1.375(3) . ?
C19 C20 1.392(3) . ?
C20 C21 1.377(3) . ?
C21 C22 1.383(3) . ?
C22 C23 1.388(3) . ?
C22 C25 1.481(2) . ?
C23 C24 1.386(3) . ?
C25 N2 1.322(3) . ?
C25 N5 1.383(2) . ?
C26 C27 1.367(3) . ?
C26 N2 1.377(2) . ?
C26 C29 1.434(3) . ?
C27 N5 1.391(2) . ?
C27 C40 1.446(3) . ?
C29 C30 1.386(4) . ?
C29 C34 1.412(3) . ?
C30 C31 1.373(4) . ?
C31 C32 1.392(5) . ?
C32 C33 1.356(5) . ?
C33 C34 1.405(4) . ?
C34 C35 1.446(4) . ?
C35 C36 1.408(3) . ?
C35 C40 1.426(3) . ?
C36 C37 1.357(4) . ?
C37 C38 1.387(4) . ?
C38 C39 1.385(3) . ?
C39 C40 1.402(3) . ?
C41 C46 1.374(3) . ?
C41 C42 1.377(3) . ?
C41 N5 1.435(3) . ?
C42 C43 1.378(3) . ?
C43 C44 1.380(3) . ?
C44 C45 1.389(3) . ?
C44 C47 1.474(3) . ?
C45 C46 1.383(3) . ?
C47 N4 1.307(3) . ?
C47 N3 1.372(3) . ?
C48 C49 1.373(3) . ?
C48 N3 1.389(3) . ?
C48 C57 1.432(3) . ?
C49 N4 1.375(3) . ?
C49 C64 1.431(3) . ?
C51 C56 1.369(3) . ?
C51 C52 1.370(3) . ?
C51 N3 1.441(2) . ?
C52 C53 1.383(3) . ?
C53 C54 1.370(3) . ?
C54 C55 1.365(3) . ?
C55 C56 1.378(3) . ?
C57 C58 1.410(3) . ?
C57 C62 1.424(3) . ?
C58 C59 1.380(4) . ?
C59 C60 1.387(4) . ?
C60 C61 1.363(4) . ?
C61 C62 1.403(3) . ?
C62 C63 1.461(3) . ?
C63 C64 1.398(3) . ?
C63 C68 1.408(3) . ?
C64 C65 1.404(3) . ?
C65 C66 1.368(3) . ?
C66 C67 1.375(4) . ?
C67 C68 1.365(4) . ?

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
C2 C1 C6 119.0(3) . . ?
C2 C1 N1 120.3(2) . . ?
C6 C1 N1 120.7(2) . . ?
C1 C2 C3 120.0(3) . . ?
C4 C3 C2 119.4(4) . . ?
C5 C4 C3 120.7(3) . . ?
C4 C5 C6 119.7(3) . . ?
C5 C6 C1 121.1(3) . . ?
C12 C7 C8 119.4(2) . . ?
C12 C7 N1 120.4(2) . . ?
C8 C7 N1 120.3(2) . . ?
C9 C8 C7 120.1(3) . . ?
C10 C9 C8 121.4(3) . . ?
C9 C10 C11 118.8(3) . . ?
C12 C11 C10 120.8(3) . . ?
C7 C12 C11 119.5(3) . . ?
C14 C13 C18 118.70(17) . . ?
C14 C13 N1 120.25(19) . . ?
C18 C13 N1 121.0(2) . . ?
C15 C14 C13 120.9(2) . . ?
C14 C15 C16 121.1(2) . . ?
C17 C16 C15 117.56(17) . . ?
C17 C16 C19 122.23(18) . . ?
C15 C16 C19 120.21(19) . . ?
C18 C17 C16 121.54(19) . . ?
C17 C18 C13 120.1(2) . . ?
C24 C19 C20 116.66(17) . . ?
C24 C19 C16 122.63(19) . . ?
C20 C19 C16 120.71(18) . . ?
C21 C20 C19 121.6(2) . . ?
C20 C21 C22 121.5(2) . . ?
C21 C22 C23 117.15(17) . . ?
C21 C22 C25 116.33(18) . . ?
C23 C22 C25 126.52(18) . . ?
C24 C23 C22 120.9(2) . . ?
C19 C24 C23 122.1(2) . . ?
N2 C25 N5 111.43(16) . . ?
N2 C25 C22 121.37(18) . . ?
N5 C25 C22 127.21(18) . . ?
C27 C26 N2 111.27(18) . . ?
C27 C26 C29 122.37(19) . . ?
N2 C26 C29 126.3(2) . . ?
C26 C27 N5 105.36(16) . . ?
C26 C27 C40 122.83(19) . . ?
N5 C27 C40 131.8(2) . . ?
C30 C29 C34 120.9(2) . . ?
C30 C29 C26 122.3(2) . . ?
C34 C29 C26 116.8(2) . . ?
C31 C30 C29 120.8(3) . . ?
C30 C31 C32 119.0(4) . . ?
C33 C32 C31 120.6(3) . . ?
C32 C33 C34 122.2(3) . . ?
C33 C34 C29 116.5(3) . . ?
C33 C34 C35 122.7(3) . . ?
C29 C34 C35 120.9(2) . . ?
C36 C35 C40 117.3(3) . . ?
C36 C35 C34 121.1(3) . . ?
C40 C35 C34 121.6(2) . . ?
C37 C36 C35 121.8(3) . . ?
C36 C37 C38 120.9(2) . . ?
C39 C38 C37 119.8(3) . . ?
C38 C39 C40 120.3(3) . . ?
C39 C40 C35 119.9(2) . . ?
C39 C40 C27 124.7(2) . . ?
C35 C40 C27 115.4(2) . . ?
C46 C41 C42 120.7(2) . . ?
C46 C41 N5 120.02(18) . . ?
C42 C41 N5 119.26(19) . . ?
C43 C42 C41 119.1(2) . . ?
C42 C43 C44 121.5(2) . . ?
C43 C44 C45 118.6(2) . . ?
C43 C44 C47 119.46(18) . . ?
C45 C44 C47 121.9(2) . . ?
C46 C45 C44 120.3(2) . . ?
C41 C46 C45 119.83(19) . . ?
N4 C47 N3 112.56(19) . . ?
N4 C47 C44 123.70(19) . . ?
N3 C47 C44 123.70(18) . . ?
C49 C48 N3 104.93(19) . . ?
C49 C48 C57 122.6(2) . . ?
N3 C48 C57 132.4(2) . . ?
C48 C49 N4 111.20(19) . . ?
C48 C49 C64 121.6(2) . . ?
N4 C49 C64 127.2(2) . . ?
C56 C51 C52 120.6(2) . . ?
C56 C51 N3 119.59(18) . . ?
C52 C51 N3 119.82(18) . . ?
C51 C52 C53 119.6(2) . . ?
C54 C53 C52 119.7(2) . . ?
C55 C54 C53 120.4(2) . . ?
C54 C55 C56 120.2(2) . . ?
C51 C56 C55 119.5(2) . . ?
C58 C57 C62 119.0(2) . . ?
C58 C57 C48 124.4(2) . . ?
C62 C57 C48 116.6(2) . . ?
C59 C58 C57 120.5(3) . . ?
C58 C59 C60 120.6(3) . . ?
C61 C60 C59 119.6(3) . . ?
C60 C61 C62 122.5(3) . . ?
C61 C62 C57 117.8(2) . . ?
C61 C62 C63 121.6(2) . . ?
C57 C62 C63 120.6(2) . . ?
C64 C63 C68 116.8(2) . . ?
C64 C63 C62 120.5(2) . . ?
C68 C63 C62 122.7(2) . . ?
C63 C64 C65 120.6(2) . . ?
C63 C64 C49 118.1(2) . . ?
C65 C64 C49 121.4(2) . . ?
C66 C65 C64 120.4(3) . . ?
C65 C66 C67 119.7(3) . . ?
C68 C67 C66 120.6(3) . . ?
C67 C68 C63 121.8(3) . . ?
C7 N1 C1 119.43(17) . . ?
C7 N1 C13 120.03(18) . . ?
C1 N1 C13 120.48(19) . . ?
C25 N2 C26 105.38(17) . . ?
C47 N3 C48 106.31(17) . . ?
C47 N3 C51 124.74(18) . . ?
C48 N3 C51 128.54(18) . . ?
C47 N4 C49 104.98(18) . . ?
C25 N5 C27 106.56(17) . . ?
C25 N5 C41 127.43(15) . . ?
C27 N5 C41 125.92(15) . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.054

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.078 0.500 0.000 779 31 ' '
_platon_squeeze_details          
;
;
_chemical_properties_physical    Photo-sensitive
_exptl_crystal_preparation       Luminescent
