# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_beta-CN-APV
_database_code_depnum_ccdc_archive 'CCDC 1450594'
_audit_update_record             
;
2016-01-28 deposited with the CCDC.
2016-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H34 N4'
_chemical_formula_weight         666.79

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           Orthorhombic
_symmetry_space_group_name_H-M   Pca21

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

_cell_length_a                   12.279(3)
_cell_length_b                   16.264(3)
_cell_length_c                   36.106(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7211(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5705
_cell_measurement_theta_min      5.99
_cell_measurement_theta_max      54.95

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2800
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4060
_exptl_absorpt_correction_T_max  1.0000
_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  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'not clear'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            65720
_diffrn_reflns_av_R_equivalents  0.2084
_diffrn_reflns_av_sigmaI/netI    0.2121
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.47
_reflns_number_total             15305
_reflns_number_gt                4251
_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)+(0.0396P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   3(3)
_refine_ls_number_reflns         15305
_refine_ls_number_parameters     1073
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2423
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1358
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   0.823
_refine_ls_restrained_S_all      0.823
_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
C1 C 0.7848(6) -0.0374(3) 0.34844(14) 0.0656(17) Uani 1 1 d . . .
C2 C 0.8781(6) -0.0488(3) 0.36885(14) 0.0712(19) Uani 1 1 d . . .
H2 H 0.9005 -0.1021 0.3743 0.085 Uiso 1 1 calc R . .
C3 C 0.9393(6) 0.0160(3) 0.38144(14) 0.0671(17) Uani 1 1 d . . .
C4 C 1.0369(6) 0.0120(3) 0.40497(15) 0.0672(18) Uani 1 1 d . . .
C5 C 1.0933(5) -0.0529(3) 0.41768(13) 0.0598(16) Uani 1 1 d . . .
C6 C 1.0628(6) -0.1356(4) 0.40792(15) 0.0754(19) Uani 1 1 d . . .
C7 C 1.1875(5) -0.0440(3) 0.44268(14) 0.0620(17) Uani 1 1 d . . .
C8 C 1.2282(6) -0.1130(3) 0.46102(15) 0.0692(18) Uani 1 1 d . . .
C9 C 1.3131(6) -0.1045(3) 0.48550(16) 0.0722(19) Uani 1 1 d . . .
C10 C 1.3604(5) -0.0302(3) 0.49259(14) 0.0645(17) Uani 1 1 d . . .
C11 C 1.3210(6) 0.0364(3) 0.47394(16) 0.0680(19) Uani 1 1 d . . .
C12 C 1.2366(6) 0.0301(3) 0.44977(16) 0.0657(18) Uani 1 1 d . . .
C13 C 1.5074(5) -0.0920(3) 0.52850(14) 0.0683(18) Uani 1 1 d . . .
C14 C 1.5529(6) -0.1426(3) 0.50291(16) 0.0769(19) Uani 1 1 d . . .
H14 H 1.5412 -0.1324 0.4779 0.092 Uiso 1 1 calc R . .
C15 C 1.6164(6) -0.2091(4) 0.5132(2) 0.099(2) Uani 1 1 d . . .
H15 H 1.6484 -0.2424 0.4953 0.118 Uiso 1 1 calc R . .
C16 C 1.6311(7) -0.2249(4) 0.5493(3) 0.124(3) Uani 1 1 d . . .
H16 H 1.6727 -0.2700 0.5564 0.149 Uiso 1 1 calc R . .
C17 C 1.5868(9) -0.1765(5) 0.5753(2) 0.131(4) Uani 1 1 d . . .
H17 H 1.5975 -0.1883 0.6002 0.158 Uiso 1 1 calc R . .
C18 C 1.5253(6) -0.1090(4) 0.56514(16) 0.095(2) Uani 1 1 d . . .
H18 H 1.4959 -0.0750 0.5833 0.114 Uiso 1 1 calc R . .
C19 C 1.4651(7) 0.0523(3) 0.53707(15) 0.0717(19) Uani 1 1 d . . .
C20 C 1.5696(7) 0.0824(4) 0.53722(16) 0.085(2) Uani 1 1 d . . .
H20 H 1.6251 0.0547 0.5249 0.102 Uiso 1 1 calc R . .
C21 C 1.5906(7) 0.1545(4) 0.5559(2) 0.097(2) Uani 1 1 d . . .
H21 H 1.6610 0.1757 0.5559 0.117 Uiso 1 1 calc R . .
C22 C 1.5110(10) 0.1952(5) 0.5744(2) 0.120(4) Uani 1 1 d . . .
H22 H 1.5271 0.2432 0.5873 0.144 Uiso 1 1 calc R . .
C23 C 1.4097(10) 0.1662(5) 0.5741(2) 0.132(4) Uani 1 1 d . . .
H23 H 1.3552 0.1948 0.5865 0.159 Uiso 1 1 calc R . .
C24 C 1.3839(7) 0.0945(5) 0.55564(18) 0.104(2) Uani 1 1 d . . .
H24 H 1.3129 0.0747 0.5557 0.125 Uiso 1 1 calc R . .
C25 C 0.9025(6) 0.0948(3) 0.37274(16) 0.078(2) Uani 1 1 d . . .
C26 C 0.8103(6) 0.1077(4) 0.35147(17) 0.080(2) Uani 1 1 d . . .
C27 C 0.7485(6) 0.0407(3) 0.33907(14) 0.0645(18) Uani 1 1 d . . .
C28 C 0.6495(5) 0.0474(3) 0.31747(14) 0.0605(16) Uani 1 1 d . . .
C29 C 0.5978(6) 0.1131(3) 0.30283(13) 0.0634(17) Uani 1 1 d . . .
C30 C 0.6416(6) 0.1936(4) 0.30492(15) 0.0746(19) Uani 1 1 d . . .
C31 C 0.4967(5) 0.1074(3) 0.28145(13) 0.0573(16) Uani 1 1 d . . .
C32 C 0.4389(6) 0.1779(3) 0.27215(16) 0.0694(19) Uani 1 1 d . . .
C33 C 0.3448(6) 0.1740(3) 0.25158(16) 0.071(2) Uani 1 1 d . . .
C34 C 0.3028(5) 0.1002(3) 0.24053(13) 0.0603(16) Uani 1 1 d . . .
C35 C 0.3586(6) 0.0289(3) 0.25013(14) 0.0635(17) Uani 1 1 d . . .
C36 C 0.4525(6) 0.0339(3) 0.27041(15) 0.0639(17) Uani 1 1 d . . .
C37 C 0.2083(6) 0.0372(3) 0.18931(15) 0.0639(16) Uani 1 1 d . . .
C38 C 0.2946(6) 0.0351(4) 0.16479(18) 0.077(2) Uani 1 1 d . . .
C39 C 0.2967(7) -0.0215(4) 0.13641(17) 0.095(2) Uani 1 1 d . . .
H39 H 0.3562 -0.0233 0.1205 0.114 Uiso 1 1 calc R . .
C40 C 0.2129(8) -0.0748(4) 0.13137(19) 0.090(2) Uani 1 1 d . . .
C41 C 0.1256(7) -0.0725(4) 0.15507(18) 0.093(2) Uani 1 1 d . . .
H41 H 0.0665 -0.1073 0.1514 0.112 Uiso 1 1 calc R . .
C42 C 0.1261(7) -0.0181(4) 0.18448(18) 0.082(2) Uani 1 1 d . . .
C43 C 0.1128(6) 0.1359(3) 0.22903(16) 0.0632(17) Uani 1 1 d . . .
C44 C 0.0312(6) 0.1509(3) 0.20273(19) 0.0728(19) Uani 1 1 d . . .
C45 C -0.0642(7) 0.1870(4) 0.2138(3) 0.096(2) Uani 1 1 d . . .
C46 C -0.0785(7) 0.2110(3) 0.2506(3) 0.100(2) Uani 1 1 d . . .
H46 H -0.1437 0.2351 0.2580 0.120 Uiso 1 1 calc R . .
C47 C 0.0019(8) 0.1991(4) 0.2755(2) 0.087(2) Uani 1 1 d . . .
C48 C 0.0974(6) 0.1609(3) 0.26517(15) 0.0719(19) Uani 1 1 d . . .
H48 H 0.1517 0.1519 0.2827 0.086 Uiso 1 1 calc R . .
C49 C 0.8799(6) 0.3785(3) 0.35035(15) 0.0685(18) Uani 1 1 d . . .
C50 C 0.9721(6) 0.3673(4) 0.37056(17) 0.0726(19) Uani 1 1 d . . .
C51 C 1.0226(6) 0.4309(3) 0.38954(14) 0.0623(17) Uani 1 1 d . . .
C52 C 1.1193(6) 0.4242(3) 0.41204(15) 0.0662(17) Uani 1 1 d . . .
C53 C 1.1811(5) 0.3613(3) 0.42329(13) 0.0606(16) Uani 1 1 d . . .
C54 C 1.1486(6) 0.2796(4) 0.41279(16) 0.084(2) Uani 1 1 d . . .
C55 C 1.2771(5) 0.3672(3) 0.44660(13) 0.0607(16) Uani 1 1 d . . .
C56 C 1.3441(6) 0.3009(3) 0.45338(17) 0.075(2) Uani 1 1 d . . .
C57 C 1.4342(6) 0.3071(3) 0.47586(17) 0.075(2) Uani 1 1 d . . .
C58 C 1.4622(5) 0.3815(3) 0.49114(13) 0.0609(16) Uani 1 1 d . . .
C59 C 1.3984(6) 0.4485(3) 0.48385(16) 0.075(2) Uani 1 1 d . . .
C60 C 1.3060(6) 0.4399(3) 0.46264(16) 0.077(2) Uani 1 1 d . . .
C61 C 1.6576(6) 0.3654(3) 0.50111(16) 0.0656(18) Uani 1 1 d . . .
C62 C 1.6791(7) 0.3530(3) 0.46375(18) 0.0695(19) Uani 1 1 d . . .
C63 C 1.7814(9) 0.3318(3) 0.4523(2) 0.091(2) Uani 1 1 d . . .
H63 H 1.7946 0.3242 0.4272 0.110 Uiso 1 1 calc R . .
C64 C 1.8645(7) 0.3216(4) 0.4769(3) 0.099(2) Uani 1 1 d . . .
H64 H 1.9339 0.3075 0.4688 0.119 Uiso 1 1 calc R . .
C65 C 1.8435(7) 0.3323(3) 0.5134(2) 0.097(2) Uani 1 1 d . . .
H65 H 1.8994 0.3245 0.5305 0.116 Uiso 1 1 calc R . .
C66 C 1.7426(7) 0.3542(3) 0.52597(19) 0.082(2) Uani 1 1 d . . .
H66 H 1.7308 0.3617 0.5512 0.098 Uiso 1 1 calc R . .
C67 C 1.5425(6) 0.4430(3) 0.54538(15) 0.0665(18) Uani 1 1 d . . .
C68 C 1.4542(6) 0.4310(3) 0.56762(17) 0.082(2) Uani 1 1 d . . .
H68 H 1.4079 0.3868 0.5631 0.098 Uiso 1 1 calc R . .
C69 C 1.4327(8) 0.4834(5) 0.59672(18) 0.107(3) Uani 1 1 d . . .
H69 H 1.3709 0.4763 0.6113 0.128 Uiso 1 1 calc R . .
C70 C 1.5029(9) 0.5451(5) 0.6036(2) 0.109(3) Uani 1 1 d . . .
H70 H 1.4888 0.5810 0.6230 0.131 Uiso 1 1 calc R . .
C71 C 1.5943(8) 0.5562(4) 0.5827(2) 0.103(3) Uani 1 1 d . . .
H71 H 1.6430 0.5980 0.5887 0.123 Uiso 1 1 calc R . .
C72 C 1.6154(6) 0.5048(3) 0.55201(16) 0.083(2) Uani 1 1 d . . .
H72 H 1.6761 0.5126 0.5370 0.099 Uiso 1 1 calc R . .
C73 C 0.9747(6) 0.5083(3) 0.38700(16) 0.0699(19) Uani 1 1 d . . .
C74 C 0.8810(6) 0.5211(4) 0.36642(16) 0.0742(19) Uani 1 1 d . . .
C75 C 0.8312(5) 0.4564(3) 0.34777(14) 0.0622(17) Uani 1 1 d . . .
C76 C 0.7346(5) 0.4622(3) 0.32440(14) 0.0593(16) Uani 1 1 d . . .
C77 C 0.6823(6) 0.5284(3) 0.31125(14) 0.0640(17) Uani 1 1 d . . .
C78 C 0.7185(5) 0.6102(4) 0.31770(14) 0.0678(17) Uani 1 1 d . . .
C79 C 0.5851(5) 0.5214(3) 0.28698(13) 0.0568(16) Uani 1 1 d . . .
C80 C 0.5558(6) 0.5852(3) 0.26390(16) 0.0655(17) Uani 1 1 d . . .
C81 C 0.4729(6) 0.5771(3) 0.23855(16) 0.0646(18) Uani 1 1 d . . .
C82 C 0.4150(5) 0.5047(3) 0.23619(14) 0.0605(17) Uani 1 1 d . . .
C83 C 0.4396(5) 0.4417(3) 0.26056(14) 0.0617(16) Uani 1 1 d . . .
H83 H 0.3991 0.3934 0.2605 0.074 Uiso 1 1 calc R . .
C84 C 0.5250(6) 0.4517(3) 0.28493(15) 0.0624(18) Uani 1 1 d . . .
C85 C 0.3081(6) 0.4201(3) 0.19246(13) 0.0617(17) Uani 1 1 d . . .
C86 C 0.3877(5) 0.3628(3) 0.18626(13) 0.0678(17) Uani 1 1 d . . .
H86 H 0.4592 0.3734 0.1934 0.081 Uiso 1 1 calc R . .
C87 C 0.3618(7) 0.2893(3) 0.16952(15) 0.081(2) Uani 1 1 d . . .
H87 H 0.4164 0.2509 0.1652 0.097 Uiso 1 1 calc R . .
C88 C 0.2584(8) 0.2721(3) 0.15928(17) 0.087(2) Uani 1 1 d . . .
H88 H 0.2419 0.2217 0.1485 0.104 Uiso 1 1 calc R . .
C89 C 0.1792(7) 0.3284(4) 0.16484(16) 0.087(2) Uani 1 1 d . . .
H89 H 0.1085 0.3170 0.1572 0.104 Uiso 1 1 calc R . .
C90 C 0.2020(6) 0.4033(4) 0.18181(16) 0.0721(18) Uani 1 1 d . . .
C91 C 0.2802(5) 0.5684(3) 0.19541(15) 0.0650(17) Uani 1 1 d . . .
C92 C 0.2895(6) 0.5869(3) 0.15816(15) 0.083(2) Uani 1 1 d . . .
H92 H 0.3290 0.5527 0.1424 0.099 Uiso 1 1 calc R . .
C93 C 0.2391(8) 0.6571(4) 0.14451(19) 0.114(3) Uani 1 1 d . . .
H93 H 0.2436 0.6702 0.1195 0.136 Uiso 1 1 calc R . .
C94 C 0.1847(7) 0.7051(4) 0.1675(2) 0.098(2) Uani 1 1 d . . .
H94 H 0.1519 0.7522 0.1581 0.117 Uiso 1 1 calc R . .
C95 C 0.1746(6) 0.6891(4) 0.2039(2) 0.088(2) Uani 1 1 d . . .
H95 H 0.1354 0.7240 0.2192 0.106 Uiso 1 1 calc R . .
C96 C 0.2240(5) 0.6194(3) 0.21777(15) 0.0711(18) Uani 1 1 d . . .
H96 H 0.2185 0.6075 0.2429 0.085 Uiso 1 1 calc R . .
H1 H 0.736(6) -0.093(3) 0.3373(15) 0.13(2) Uiso 1 1 d . . .
H4 H 1.056(4) 0.074(2) 0.4159(10) 0.054(12) Uiso 1 1 d . . .
H8 H 1.191(4) -0.167(2) 0.4540(9) 0.043(11) Uiso 1 1 d . . .
H9 H 1.345(4) -0.152(2) 0.4951(11) 0.053(13) Uiso 1 1 d . . .
H11 H 1.348(4) 0.086(2) 0.4796(10) 0.040(13) Uiso 1 1 d . . .
H12 H 1.209(4) 0.074(2) 0.4372(11) 0.059(14) Uiso 1 1 d . . .
H13 H 0.306(5) 0.228(3) 0.2441(15) 0.11(2) Uiso 1 1 d . . .
H25 H 0.952(5) 0.151(3) 0.3826(11) 0.081(16) Uiso 1 1 d . . .
H26 H 0.783(4) 0.171(3) 0.3480(11) 0.079(15) Uiso 1 1 d . . .
H28 H 0.614(4) -0.010(3) 0.3123(11) 0.071(15) Uiso 1 1 d . . .
H32 H 0.467(4) 0.227(2) 0.2799(10) 0.036(12) Uiso 1 1 d . . .
H35 H 0.322(5) -0.027(3) 0.2423(13) 0.089(18) Uiso 1 1 d . . .
H36 H 0.502(4) -0.018(2) 0.2751(10) 0.044(12) Uiso 1 1 d . . .
H38 H 0.353(4) 0.071(2) 0.1682(11) 0.055(15) Uiso 1 1 d . . .
H40 H 0.213(5) -0.114(3) 0.1099(15) 0.11(2) Uiso 1 1 d . . .
H42 H 0.063(4) -0.017(2) 0.1996(11) 0.042(14) Uiso 1 1 d . . .
H44 H 0.043(4) 0.126(2) 0.1781(13) 0.072(16) Uiso 1 1 d . . .
H45 H -0.131(5) 0.192(3) 0.1909(15) 0.11(2) Uiso 1 1 d . . .
H47 H 0.010(7) 0.226(4) 0.308(2) 0.18(3) Uiso 1 1 d . . .
H49 H 0.840(4) 0.322(3) 0.3373(11) 0.071(14) Uiso 1 1 d . . .
H50 H 1.000(4) 0.309(2) 0.3722(11) 0.063(14) Uiso 1 1 d . . .
H52 H 1.152(4) 0.474(2) 0.4183(10) 0.038(12) Uiso 1 1 d . . .
H56 H 1.310(6) 0.245(3) 0.4473(15) 0.13(2) Uiso 1 1 d . . .
H57 H 1.477(3) 0.2607(19) 0.4834(9) 0.035(11) Uiso 1 1 d . . .
H59 H 1.422(4) 0.509(3) 0.4967(13) 0.091(16) Uiso 1 1 d . . .
H60 H 1.278(4) 0.483(2) 0.4547(10) 0.031(12) Uiso 1 1 d . . .
H62 H 1.619(4) 0.3612(19) 0.4451(10) 0.036(12) Uiso 1 1 d . . .
H73 H 1.020(5) 0.556(3) 0.4014(14) 0.098(19) Uiso 1 1 d . . .
H74 H 0.854(5) 0.579(3) 0.3623(13) 0.086(17) Uiso 1 1 d . . .
H76 H 0.701(6) 0.404(4) 0.3178(17) 0.13(2) Uiso 1 1 d . . .
H80 H 0.594(4) 0.636(2) 0.2669(10) 0.046(13) Uiso 1 1 d . . .
H81 H 0.455(4) 0.619(3) 0.2219(12) 0.079(17) Uiso 1 1 d . . .
H84 H 0.539(4) 0.406(2) 0.2988(9) 0.033(11) Uiso 1 1 d . . .
H90 H 0.140(5) 0.451(3) 0.1869(16) 0.13(2) Uiso 1 1 d . . .
N1 N 1.0476(6) -0.2027(3) 0.40062(16) 0.109(2) Uani 1 1 d . . .
N2 N 0.6750(6) 0.2589(3) 0.30534(16) 0.110(2) Uani 1 1 d . . .
N3 N 1.4446(4) -0.0238(2) 0.51860(12) 0.0704(14) Uani 1 1 d . . .
N4 N 0.2077(5) 0.0941(2) 0.21841(11) 0.0670(14) Uani 1 1 d . . .
N5 N 1.1290(6) 0.2121(3) 0.40574(18) 0.139(3) Uani 1 1 d . . .
N6 N 0.7454(5) 0.6765(3) 0.32144(14) 0.0924(19) Uani 1 1 d . . .
N7 N 1.5543(5) 0.3896(3) 0.51391(12) 0.0690(14) Uani 1 1 d . . .
N8 N 0.3327(4) 0.4967(2) 0.20963(12) 0.0714(15) 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 1.375(8) . ?
C1 C27 1.388(7) . ?
C2 C3 1.371(7) . ?
C3 C25 1.396(7) . ?
C3 C4 1.471(8) . ?
C4 C5 1.343(7) . ?
C5 C6 1.439(7) . ?
C5 C7 1.475(8) . ?
C6 N1 1.138(6) . ?
C7 C12 1.371(7) . ?
C7 C8 1.395(7) . ?
C8 C9 1.374(8) . ?
C9 C10 1.366(7) . ?
C10 C11 1.365(7) . ?
C10 N3 1.400(7) . ?
C11 C12 1.359(8) . ?
C13 C14 1.358(7) . ?
C13 C18 1.369(7) . ?
C13 N3 1.397(6) . ?
C14 C15 1.384(8) . ?
C15 C16 1.339(9) . ?
C16 C17 1.341(10) . ?
C17 C18 1.382(10) . ?
C19 C20 1.373(9) . ?
C19 C24 1.383(8) . ?
C19 N3 1.429(6) . ?
C20 C21 1.377(8) . ?
C21 C22 1.357(11) . ?
C22 C23 1.330(12) . ?
C23 C24 1.379(9) . ?
C25 C26 1.385(8) . ?
C26 C27 1.401(8) . ?
C27 C28 1.449(8) . ?
C28 C29 1.350(7) . ?
C29 C30 1.418(7) . ?
C29 C31 1.465(8) . ?
C30 N2 1.139(6) . ?
C31 C36 1.372(7) . ?
C31 C32 1.390(7) . ?
C32 C33 1.374(8) . ?
C33 C34 1.366(7) . ?
C34 C35 1.390(7) . ?
C34 N4 1.418(7) . ?
C35 C36 1.368(8) . ?
C37 C42 1.362(8) . ?
C37 C38 1.381(8) . ?
C37 N4 1.400(6) . ?
C38 C39 1.378(8) . ?
C39 C40 1.357(10) . ?
C40 C41 1.372(9) . ?
C41 C42 1.382(8) . ?
C43 C48 1.380(7) . ?
C43 C44 1.402(8) . ?
C43 N4 1.403(7) . ?
C44 C45 1.369(9) . ?
C45 C46 1.396(9) . ?
C46 C47 1.348(10) . ?
C47 C48 1.378(9) . ?
C49 C50 1.359(8) . ?
C49 C75 1.404(7) . ?
C50 C51 1.387(7) . ?
C51 C73 1.392(7) . ?
C51 C52 1.443(8) . ?
C52 C53 1.338(7) . ?
C53 C54 1.438(7) . ?
C53 C55 1.452(7) . ?
C54 N5 1.153(6) . ?
C55 C60 1.363(7) . ?
C55 C56 1.378(7) . ?
C56 C57 1.375(8) . ?
C57 C58 1.374(7) . ?
C58 C59 1.367(7) . ?
C58 N7 1.404(7) . ?
C59 C60 1.377(8) . ?
C61 C66 1.388(8) . ?
C61 C62 1.389(7) . ?
C61 N7 1.407(7) . ?
C62 C63 1.366(10) . ?
C63 C64 1.362(10) . ?
C64 C65 1.355(9) . ?
C65 C66 1.367(9) . ?
C67 C68 1.364(8) . ?
C67 C72 1.367(8) . ?
C67 N7 1.437(6) . ?
C68 C69 1.379(8) . ?
C69 C70 1.346(10) . ?
C70 C71 1.364(11) . ?
C71 C72 1.412(8) . ?
C73 C74 1.385(8) . ?
C74 C75 1.391(7) . ?
C75 C76 1.458(8) . ?
C76 C77 1.341(7) . ?
C77 C78 1.422(8) . ?
C77 C79 1.485(8) . ?
C78 N6 1.136(6) . ?
C79 C84 1.356(7) . ?
C79 C80 1.378(7) . ?
C80 C81 1.376(8) . ?
C81 C82 1.377(7) . ?
C82 C83 1.384(6) . ?
C82 N8 1.399(6) . ?
C83 C84 1.379(8) . ?
C85 C86 1.370(7) . ?
C85 C90 1.385(8) . ?
C85 N8 1.423(6) . ?
C86 C87 1.376(7) . ?
C87 C88 1.352(9) . ?
C88 C89 1.351(9) . ?
C89 C90 1.392(7) . ?
C91 C96 1.348(7) . ?
C91 C92 1.383(7) . ?
C91 N8 1.428(6) . ?
C92 C93 1.390(8) . ?
C93 C94 1.320(9) . ?
C94 C95 1.345(8) . ?
C95 C96 1.380(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
C2 C1 C27 121.4(6) . . ?
C3 C2 C1 122.1(5) . . ?
C2 C3 C25 117.1(6) . . ?
C2 C3 C4 127.2(5) . . ?
C25 C3 C4 115.7(6) . . ?
C5 C4 C3 130.7(5) . . ?
C4 C5 C6 121.1(6) . . ?
C4 C5 C7 122.5(5) . . ?
C6 C5 C7 116.4(5) . . ?
N1 C6 C5 174.3(8) . . ?
C12 C7 C8 117.4(6) . . ?
C12 C7 C5 123.0(5) . . ?
C8 C7 C5 119.5(5) . . ?
C9 C8 C7 119.8(6) . . ?
C10 C9 C8 122.1(5) . . ?
C11 C10 C9 117.4(6) . . ?
C11 C10 N3 122.3(5) . . ?
C9 C10 N3 120.3(5) . . ?
C12 C11 C10 121.8(6) . . ?
C11 C12 C7 121.4(6) . . ?
C14 C13 C18 118.0(6) . . ?
C14 C13 N3 122.3(5) . . ?
C18 C13 N3 119.7(6) . . ?
C13 C14 C15 121.5(6) . . ?
C16 C15 C14 119.2(7) . . ?
C15 C16 C17 120.9(8) . . ?
C16 C17 C18 120.2(7) . . ?
C13 C18 C17 120.3(7) . . ?
C20 C19 C24 119.6(6) . . ?
C20 C19 N3 118.4(7) . . ?
C24 C19 N3 121.9(7) . . ?
C19 C20 C21 118.7(7) . . ?
C22 C21 C20 121.4(8) . . ?
C23 C22 C21 119.8(9) . . ?
C22 C23 C24 121.2(10) . . ?
C23 C24 C19 119.2(8) . . ?
C26 C25 C3 121.8(6) . . ?
C25 C26 C27 120.2(6) . . ?
C1 C27 C26 117.4(6) . . ?
C1 C27 C28 118.0(5) . . ?
C26 C27 C28 124.6(5) . . ?
C29 C28 C27 131.7(6) . . ?
C28 C29 C30 122.1(6) . . ?
C28 C29 C31 123.7(5) . . ?
C30 C29 C31 114.1(5) . . ?
N2 C30 C29 177.4(7) . . ?
C36 C31 C32 116.5(6) . . ?
C36 C31 C29 122.9(5) . . ?
C32 C31 C29 120.6(5) . . ?
C33 C32 C31 121.5(6) . . ?
C34 C33 C32 121.0(6) . . ?
C33 C34 C35 118.3(6) . . ?
C33 C34 N4 122.5(5) . . ?
C35 C34 N4 119.2(5) . . ?
C36 C35 C34 119.9(5) . . ?
C35 C36 C31 122.7(5) . . ?
C42 C37 C38 118.0(6) . . ?
C42 C37 N4 121.9(6) . . ?
C38 C37 N4 120.1(6) . . ?
C39 C38 C37 120.5(7) . . ?
C40 C39 C38 120.8(8) . . ?
C39 C40 C41 119.4(7) . . ?
C40 C41 C42 119.5(7) . . ?
C37 C42 C41 121.6(7) . . ?
C48 C43 C44 119.4(7) . . ?
C48 C43 N4 121.0(6) . . ?
C44 C43 N4 119.5(6) . . ?
C45 C44 C43 119.2(7) . . ?
C44 C45 C46 120.5(8) . . ?
C47 C46 C45 120.1(8) . . ?
C46 C47 C48 120.5(8) . . ?
C47 C48 C43 120.3(7) . . ?
C50 C49 C75 120.7(6) . . ?
C49 C50 C51 122.5(6) . . ?
C50 C51 C73 116.9(6) . . ?
C50 C51 C52 126.2(5) . . ?
C73 C51 C52 116.9(5) . . ?
C53 C52 C51 134.1(5) . . ?
C52 C53 C54 118.0(6) . . ?
C52 C53 C55 125.9(5) . . ?
C54 C53 C55 116.0(5) . . ?
N5 C54 C53 175.1(7) . . ?
C60 C55 C56 116.6(6) . . ?
C60 C55 C53 120.9(5) . . ?
C56 C55 C53 122.4(5) . . ?
C57 C56 C55 121.8(6) . . ?
C58 C57 C56 120.2(6) . . ?
C59 C58 C57 118.8(6) . . ?
C59 C58 N7 119.9(5) . . ?
C57 C58 N7 121.3(5) . . ?
C58 C59 C60 119.8(6) . . ?
C55 C60 C59 122.6(6) . . ?
C66 C61 C62 117.8(7) . . ?
C66 C61 N7 120.1(6) . . ?
C62 C61 N7 122.1(6) . . ?
C63 C62 C61 120.3(7) . . ?
C64 C63 C62 121.6(8) . . ?
C65 C64 C63 118.4(9) . . ?
C64 C65 C66 121.9(8) . . ?
C65 C66 C61 120.1(7) . . ?
C68 C67 C72 121.6(6) . . ?
C68 C67 N7 117.3(6) . . ?
C72 C67 N7 121.1(6) . . ?
C67 C68 C69 120.8(7) . . ?
C70 C69 C68 118.5(9) . . ?
C69 C70 C71 121.7(8) . . ?
C70 C71 C72 120.4(8) . . ?
C67 C72 C71 116.9(7) . . ?
C74 C73 C51 121.5(6) . . ?
C73 C74 C75 120.7(6) . . ?
C74 C75 C49 117.6(6) . . ?
C74 C75 C76 126.1(6) . . ?
C49 C75 C76 116.3(5) . . ?
C77 C76 C75 130.2(6) . . ?
C76 C77 C78 123.0(6) . . ?
C76 C77 C79 122.2(5) . . ?
C78 C77 C79 114.8(5) . . ?
N6 C78 C77 177.0(6) . . ?
C84 C79 C80 117.0(6) . . ?
C84 C79 C77 122.3(5) . . ?
C80 C79 C77 120.6(6) . . ?
C81 C80 C79 121.6(6) . . ?
C80 C81 C82 120.3(5) . . ?
C81 C82 C83 118.8(6) . . ?
C81 C82 N8 119.7(5) . . ?
C83 C82 N8 121.6(5) . . ?
C84 C83 C82 119.0(5) . . ?
C79 C84 C83 123.2(5) . . ?
C86 C85 C90 119.4(5) . . ?
C86 C85 N8 121.0(6) . . ?
C90 C85 N8 119.6(6) . . ?
C85 C86 C87 119.9(6) . . ?
C88 C87 C86 121.2(7) . . ?
C89 C88 C87 119.6(6) . . ?
C88 C89 C90 120.9(7) . . ?
C85 C90 C89 119.0(7) . . ?
C96 C91 C92 119.4(5) . . ?
C96 C91 N8 121.2(5) . . ?
C92 C91 N8 119.4(5) . . ?
C91 C92 C93 119.1(6) . . ?
C94 C93 C92 119.2(6) . . ?
C93 C94 C95 123.1(6) . . ?
C94 C95 C96 118.3(7) . . ?
C91 C96 C95 120.8(6) . . ?
C13 N3 C10 121.3(4) . . ?
C13 N3 C19 118.1(5) . . ?
C10 N3 C19 120.5(5) . . ?
C37 N4 C43 122.0(5) . . ?
C37 N4 C34 117.7(5) . . ?
C43 N4 C34 119.7(4) . . ?
C58 N7 C61 120.5(5) . . ?
C58 N7 C67 116.0(5) . . ?
C61 N7 C67 121.3(6) . . ?
C82 N8 C85 122.3(4) . . ?
C82 N8 C91 119.7(4) . . ?
C85 N8 C91 117.5(5) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_alpha-CV-APV
_database_code_depnum_ccdc_archive 'CCDC 1450595'
_audit_update_record             
;
2016-01-28 deposited with the CCDC.
2016-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H34 N4'
_chemical_formula_weight         666.79

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                   9.5046(19)
_cell_length_b                   9.874(2)
_cell_length_c                   19.372(4)
_cell_angle_alpha                81.04(3)
_cell_angle_beta                 81.10(3)
_cell_angle_gamma                89.66(3)
_cell_volume                     1773.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5705
_cell_measurement_theta_min      5.99
_cell_measurement_theta_max      54.95

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             700
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4060
_exptl_absorpt_correction_T_max  1.0000
_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  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'not clear'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17496
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_av_sigmaI/netI    0.1747
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8059
_reflns_number_gt                1885
_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)+(0.1759P)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         8059
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2824
_refine_ls_R_factor_gt           0.0890
_refine_ls_wR_factor_ref         0.3725
_refine_ls_wR_factor_gt          0.2266
_refine_ls_goodness_of_fit_ref   0.878
_refine_ls_restrained_S_all      0.878
_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
C1 C 0.2890(7) 0.5786(6) 0.4846(3) 0.0821(19) Uani 1 1 d . . .
H1 H 0.3382 0.6613 0.4682 0.099 Uiso 1 1 calc R . .
C2 C 0.2112(7) 0.5219(6) 0.4406(3) 0.0817(19) Uani 1 1 d . . .
H2 H 0.2082 0.5686 0.3953 0.098 Uiso 1 1 calc R . .
C3 C 0.1385(7) 0.3984(6) 0.4622(3) 0.0749(17) Uani 1 1 d . . .
C4 C 0.0567(7) 0.3389(6) 0.4147(3) 0.0710(16) Uani 1 1 d . . .
C5 C 0.0631(7) 0.4168(6) 0.3454(3) 0.0768(17) Uani 1 1 d . . .
C6 C -0.0208(7) 0.2228(6) 0.4331(3) 0.0752(17) Uani 1 1 d . . .
H6 H -0.0244 0.1832 0.4801 0.090 Uiso 1 1 calc R . .
C7 C -0.1006(7) 0.1472(6) 0.3927(3) 0.0753(17) Uani 1 1 d . . .
C8 C -0.0732(8) 0.1585(6) 0.3190(3) 0.087(2) Uani 1 1 d . . .
H8 H -0.0026 0.2184 0.2928 0.105 Uiso 1 1 calc R . .
C9 C -0.1519(8) 0.0798(7) 0.2860(3) 0.0855(19) Uani 1 1 d . . .
H9 H -0.1329 0.0889 0.2369 0.103 Uiso 1 1 calc R . .
C10 C -0.2559(8) -0.0104(6) 0.3207(3) 0.0773(18) Uani 1 1 d . . .
C11 C -0.2825(7) -0.0229(6) 0.3936(3) 0.0816(18) Uani 1 1 d . . .
H11 H -0.3530 -0.0832 0.4196 0.098 Uiso 1 1 calc R . .
C12 C -0.2034(7) 0.0551(6) 0.4273(3) 0.0802(18) Uani 1 1 d . . .
H12 H -0.2214 0.0442 0.4764 0.096 Uiso 1 1 calc R . .
C13 C -0.2533(7) -0.1415(6) 0.2242(3) 0.0726(16) Uani 1 1 d . . .
C14 C -0.1261(8) -0.2099(6) 0.2288(3) 0.0809(18) Uani 1 1 d . . .
H14 H -0.0902 -0.2235 0.2714 0.097 Uiso 1 1 calc R . .
C15 C -0.0549(8) -0.2564(7) 0.1722(4) 0.096(2) Uani 1 1 d . . .
H15 H 0.0284 -0.3047 0.1764 0.115 Uiso 1 1 calc R . .
C16 C -0.1026(10) -0.2342(8) 0.1075(4) 0.106(2) Uani 1 1 d . . .
H16 H -0.0518 -0.2656 0.0682 0.127 Uiso 1 1 calc R . .
C17 C -0.2244(10) -0.1662(8) 0.1028(3) 0.104(2) Uani 1 1 d . . .
H17 H -0.2573 -0.1509 0.0596 0.125 Uiso 1 1 calc R . .
C18 C -0.3024(8) -0.1179(7) 0.1599(3) 0.093(2) Uani 1 1 d . . .
H18 H -0.3862 -0.0707 0.1552 0.112 Uiso 1 1 calc R . .
C19 C -0.4810(9) -0.1023(6) 0.2974(3) 0.084(2) Uani 1 1 d . . .
C20 C -0.5512(9) -0.2097(7) 0.2808(3) 0.092(2) Uani 1 1 d . . .
H20 H -0.4985 -0.2793 0.2626 0.110 Uiso 1 1 calc R . .
C21 C -0.6975(11) -0.2187(8) 0.2901(4) 0.109(3) Uani 1 1 d . . .
H21 H -0.7431 -0.2920 0.2774 0.130 Uiso 1 1 calc R . .
C22 C -0.7752(10) -0.1170(10) 0.3186(5) 0.123(3) Uani 1 1 d . . .
H22 H -0.8742 -0.1203 0.3250 0.148 Uiso 1 1 calc R . .
C23 C -0.7066(10) -0.0128(9) 0.3371(5) 0.123(3) Uani 1 1 d . . .
H23 H -0.7598 0.0541 0.3576 0.148 Uiso 1 1 calc R . .
C24 C -0.5581(9) -0.0016(8) 0.3266(4) 0.106(2) Uani 1 1 d . . .
H24 H -0.5127 0.0721 0.3391 0.128 Uiso 1 1 calc R . .
C25 C 0.1474(8) 0.3309(6) 0.5295(3) 0.085(2) Uani 1 1 d . . .
H25 H 0.0998 0.2473 0.5459 0.102 Uiso 1 1 calc R . .
C26 C 0.2268(7) 0.3875(6) 0.5726(3) 0.0776(18) Uani 1 1 d . . .
H26 H 0.2350 0.3383 0.6167 0.093 Uiso 1 1 calc R . .
C27 C 0.2935(7) 0.5128(6) 0.5525(3) 0.0687(16) Uani 1 1 d . . .
C28 C 0.3682(6) 0.5731(5) 0.6019(3) 0.0658(15) Uani 1 1 d . . .
C29 C 0.4643(7) 0.6826(7) 0.5713(3) 0.0697(16) Uani 1 1 d . . .
C30 C 0.3372(7) 0.5351(6) 0.6728(3) 0.0736(17) Uani 1 1 d . . .
H30 H 0.2627 0.4717 0.6881 0.088 Uiso 1 1 calc R . .
C31 C 0.4042(6) 0.5798(6) 0.7286(3) 0.0631(14) Uani 1 1 d . . .
C32 C 0.5400(7) 0.6288(6) 0.7219(3) 0.0795(17) Uani 1 1 d . . .
H32 H 0.5980 0.6374 0.6781 0.095 Uiso 1 1 calc R . .
C33 C 0.5936(8) 0.6661(7) 0.7790(3) 0.090(2) Uani 1 1 d . . .
H33 H 0.6870 0.6987 0.7732 0.109 Uiso 1 1 calc R . .
C34 C 0.5085(6) 0.6553(6) 0.8452(3) 0.0663(15) Uani 1 1 d . . .
C35 C 0.3726(7) 0.6040(6) 0.8523(3) 0.0714(16) Uani 1 1 d . . .
H35 H 0.3148 0.5957 0.8962 0.086 Uiso 1 1 calc R . .
C36 C 0.3194(7) 0.5642(6) 0.7962(3) 0.0762(17) Uani 1 1 d . . .
H36 H 0.2277 0.5272 0.8027 0.091 Uiso 1 1 calc R . .
C37 C 0.7134(7) 0.7109(6) 0.8996(3) 0.0681(15) Uani 1 1 d . . .
C38 C 0.8034(8) 0.6015(7) 0.9002(4) 0.102(2) Uani 1 1 d . . .
H38 H 0.7681 0.5141 0.8995 0.122 Uiso 1 1 calc R . .
C39 C 0.9437(9) 0.6211(10) 0.9020(5) 0.120(3) Uani 1 1 d . . .
H39 H 1.0024 0.5455 0.9059 0.144 Uiso 1 1 calc R . .
C40 C 1.0008(9) 0.7477(10) 0.8982(4) 0.105(2) Uani 1 1 d . . .
H40 H 1.0984 0.7597 0.8959 0.125 Uiso 1 1 calc R . .
C41 C 0.9139(10) 0.8560(9) 0.8977(4) 0.110(2) Uani 1 1 d . . .
H41 H 0.9507 0.9429 0.8981 0.132 Uiso 1 1 calc R . .
C42 C 0.7724(9) 0.8382(7) 0.8968(3) 0.096(2) Uani 1 1 d . . .
H42 H 0.7143 0.9144 0.8941 0.115 Uiso 1 1 calc R . .
C43 C 0.4749(7) 0.7238(6) 0.9640(3) 0.0739(17) Uani 1 1 d . . .
C44 C 0.5104(8) 0.6754(6) 1.0287(3) 0.0851(19) Uani 1 1 d . . .
H44 H 0.5882 0.6185 1.0322 0.102 Uiso 1 1 calc R . .
C45 C 0.4319(8) 0.7102(7) 1.0890(3) 0.0842(19) Uani 1 1 d . . .
H45 H 0.4570 0.6773 1.1330 0.101 Uiso 1 1 calc R . .
C46 C 0.3196(8) 0.7912(8) 1.0845(4) 0.098(2) Uani 1 1 d . . .
H46 H 0.2660 0.8149 1.1251 0.118 Uiso 1 1 calc R . .
C47 C 0.2843(8) 0.8389(8) 1.0189(4) 0.102(2) Uani 1 1 d . . .
H47 H 0.2058 0.8949 1.0160 0.123 Uiso 1 1 calc R . .
C48 C 0.3597(9) 0.8072(7) 0.9582(3) 0.096(2) Uani 1 1 d . . .
H48 H 0.3343 0.8407 0.9143 0.116 Uiso 1 1 calc R . .
N1 N 0.0689(7) 0.4828(6) 0.2913(3) 0.103(2) Uani 1 1 d . . .
N2 N 0.5410(7) 0.7734(6) 0.5469(3) 0.0935(17) Uani 1 1 d . . .
N3 N -0.3320(6) -0.0924(5) 0.2850(3) 0.0798(15) Uani 1 1 d . . .
N4 N 0.5653(5) 0.6921(5) 0.9022(2) 0.0720(13) 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 C27 1.380(7) . ?
C1 C2 1.391(7) . ?
C2 C3 1.379(8) . ?
C3 C25 1.383(7) . ?
C3 C4 1.481(7) . ?
C4 C6 1.336(8) . ?
C4 C5 1.432(8) . ?
C5 N1 1.138(7) . ?
C6 C7 1.455(8) . ?
C7 C12 1.360(9) . ?
C7 C8 1.396(8) . ?
C8 C9 1.372(8) . ?
C9 C10 1.357(9) . ?
C10 C11 1.381(8) . ?
C10 N3 1.412(7) . ?
C11 C12 1.378(8) . ?
C13 C18 1.383(7) . ?
C13 C14 1.390(8) . ?
C13 N3 1.442(7) . ?
C14 C15 1.340(8) . ?
C15 C16 1.384(9) . ?
C16 C17 1.342(10) . ?
C17 C18 1.381(10) . ?
C19 C20 1.361(8) . ?
C19 C24 1.373(9) . ?
C19 N3 1.401(8) . ?
C20 C21 1.376(10) . ?
C21 C22 1.377(11) . ?
C22 C23 1.344(11) . ?
C23 C24 1.397(11) . ?
C25 C26 1.387(7) . ?
C26 C27 1.367(8) . ?
C27 C28 1.472(7) . ?
C28 C30 1.352(7) . ?
C28 C29 1.414(9) . ?
C29 N2 1.152(8) . ?
C30 C31 1.462(7) . ?
C31 C32 1.361(8) . ?
C31 C36 1.413(8) . ?
C32 C33 1.388(7) . ?
C33 C34 1.395(8) . ?
C34 C35 1.369(8) . ?
C34 N4 1.399(6) . ?
C35 C36 1.378(7) . ?
C37 C42 1.370(8) . ?
C37 C38 1.373(8) . ?
C37 N4 1.413(7) . ?
C38 C39 1.356(10) . ?
C39 C40 1.352(11) . ?
C40 C41 1.347(10) . ?
C41 C42 1.361(10) . ?
C43 C44 1.362(7) . ?
C43 C48 1.375(8) . ?
C43 N4 1.437(7) . ?
C44 C45 1.375(8) . ?
C45 C46 1.335(8) . ?
C46 C47 1.375(8) . ?
C47 C48 1.359(9) . ?

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
C27 C1 C2 120.4(6) . . ?
C3 C2 C1 121.9(5) . . ?
C2 C3 C25 117.4(5) . . ?
C2 C3 C4 121.3(5) . . ?
C25 C3 C4 121.3(6) . . ?
C6 C4 C5 120.5(5) . . ?
C6 C4 C3 124.5(5) . . ?
C5 C4 C3 115.0(6) . . ?
N1 C5 C4 177.6(6) . . ?
C4 C6 C7 131.5(6) . . ?
C12 C7 C8 116.8(5) . . ?
C12 C7 C6 119.6(6) . . ?
C8 C7 C6 123.5(7) . . ?
C9 C8 C7 119.1(7) . . ?
C10 C9 C8 123.8(6) . . ?
C9 C10 C11 117.3(5) . . ?
C9 C10 N3 122.2(6) . . ?
C11 C10 N3 120.4(7) . . ?
C12 C11 C10 119.3(7) . . ?
C7 C12 C11 123.6(6) . . ?
C18 C13 C14 119.1(6) . . ?
C18 C13 N3 120.0(6) . . ?
C14 C13 N3 120.8(5) . . ?
C15 C14 C13 120.2(6) . . ?
C14 C15 C16 121.5(7) . . ?
C17 C16 C15 118.2(7) . . ?
C16 C17 C18 122.5(7) . . ?
C17 C18 C13 118.5(7) . . ?
C20 C19 C24 119.2(8) . . ?
C20 C19 N3 121.3(7) . . ?
C24 C19 N3 119.5(6) . . ?
C19 C20 C21 122.2(8) . . ?
C20 C21 C22 118.7(7) . . ?
C23 C22 C21 119.4(9) . . ?
C22 C23 C24 122.2(9) . . ?
C19 C24 C23 118.2(7) . . ?
C3 C25 C26 120.3(6) . . ?
C27 C26 C25 122.4(5) . . ?
C26 C27 C1 117.5(5) . . ?
C26 C27 C28 120.5(5) . . ?
C1 C27 C28 122.0(6) . . ?
C30 C28 C29 121.7(5) . . ?
C30 C28 C27 122.1(6) . . ?
C29 C28 C27 115.9(5) . . ?
N2 C29 C28 178.9(7) . . ?
C28 C30 C31 129.2(6) . . ?
C32 C31 C36 118.2(5) . . ?
C32 C31 C30 126.2(5) . . ?
C36 C31 C30 115.5(5) . . ?
C31 C32 C33 121.4(6) . . ?
C32 C33 C34 120.4(7) . . ?
C35 C34 C33 118.2(5) . . ?
C35 C34 N4 122.2(5) . . ?
C33 C34 N4 119.5(6) . . ?
C34 C35 C36 121.7(6) . . ?
C35 C36 C31 120.0(6) . . ?
C42 C37 C38 117.6(7) . . ?
C42 C37 N4 121.4(6) . . ?
C38 C37 N4 121.0(6) . . ?
C39 C38 C37 119.8(7) . . ?
C40 C39 C38 121.8(8) . . ?
C41 C40 C39 119.0(8) . . ?
C40 C41 C42 120.0(8) . . ?
C41 C42 C37 121.6(7) . . ?
C44 C43 C48 120.5(6) . . ?
C44 C43 N4 118.4(5) . . ?
C48 C43 N4 121.0(5) . . ?
C43 C44 C45 120.3(6) . . ?
C46 C45 C44 120.2(6) . . ?
C45 C46 C47 119.0(6) . . ?
C48 C47 C46 122.6(7) . . ?
C47 C48 C43 117.5(6) . . ?
C19 N3 C10 122.0(5) . . ?
C19 N3 C13 119.9(5) . . ?
C10 N3 C13 116.7(6) . . ?
C34 N4 C37 121.7(5) . . ?
C34 N4 C43 121.4(5) . . ?
C37 N4 C43 116.6(4) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.063
