# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C1.63 H1.50 N0.19'
_chemical_formula_weight         23.66

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                   9.2346(14)
_cell_length_b                   10.1144(15)
_cell_length_c                   24.687(4)
_cell_angle_alpha                79.828(2)
_cell_angle_beta                 89.103(2)
_cell_angle_gamma                72.210(2)
_cell_volume                     2159.2(6)
_cell_formula_units_Z            64
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             804
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            15177
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.84
_diffrn_reflns_theta_max         24.71
_reflns_number_total             7278
_reflns_number_gt                2902
_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 F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0400P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/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         7278
_refine_ls_number_parameters     527
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1522
_refine_ls_wR_factor_gt          0.1315
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.3914(4) 0.4475(4) 0.27639(13) 0.0444(9) Uani 1 1 d . . .
C2 C 0.4728(4) 0.3900(3) 0.23218(13) 0.0425(9) Uani 1 1 d . . .
C3 C 0.5841(4) 0.4414(4) 0.20453(13) 0.0450(9) Uani 1 1 d . . .
C4 C 0.6083(4) 0.5558(3) 0.22300(13) 0.0429(9) Uani 1 1 d . . .
C5 C 0.5275(4) 0.6136(3) 0.26687(13) 0.0429(9) Uani 1 1 d . . .
C6 C 0.4173(4) 0.5608(3) 0.29521(13) 0.0425(9) Uani 1 1 d . . .
C7 C 0.3348(4) 0.6346(4) 0.33927(15) 0.0474(10) Uani 1 1 d . . .
C8 C 0.2046(5) 0.7492(4) 0.32638(17) 0.0602(11) Uani 1 1 d . . .
H8 H 0.1588 0.7714 0.2913 0.072 Uiso 1 1 calc R . .
C9 C 0.1421(5) 0.8309(5) 0.3654(2) 0.0829(14) Uani 1 1 d . . .
H9 H 0.0545 0.9071 0.3561 0.100 Uiso 1 1 calc R . .
C10 C 0.2070(6) 0.8018(6) 0.4181(2) 0.0874(16) Uani 1 1 d . . .
C11 C 0.3327(6) 0.6850(5) 0.43141(17) 0.0768(13) Uani 1 1 d . . .
H11 H 0.3754 0.6613 0.4670 0.092 Uiso 1 1 calc R . .
C12 C 0.3977(5) 0.6016(4) 0.39283(16) 0.0597(10) Uani 1 1 d . . .
H12 H 0.4834 0.5236 0.4028 0.072 Uiso 1 1 calc R . .
C13 C 0.1399(7) 0.8964(6) 0.4594(2) 0.147(3) Uani 1 1 d . . .
H13A H 0.1645 0.8431 0.4961 0.221 Uiso 1 1 calc R . .
H13B H 0.0313 0.9323 0.4536 0.221 Uiso 1 1 calc R . .
H13C H 0.1813 0.9738 0.4547 0.221 Uiso 1 1 calc R . .
C14 C 0.6646(4) 0.3675(4) 0.15996(15) 0.0474(10) Uani 1 1 d . . .
C15 C 0.6026(5) 0.3988(4) 0.10675(15) 0.0590(10) Uani 1 1 d . . .
H15 H 0.5168 0.4766 0.0967 0.071 Uiso 1 1 calc R . .
C16 C 0.6668(6) 0.3156(5) 0.06843(17) 0.0758(13) Uani 1 1 d . . .
H16 H 0.6238 0.3387 0.0329 0.091 Uiso 1 1 calc R . .
C17 C 0.7935(6) 0.1988(6) 0.0821(2) 0.0862(16) Uani 1 1 d . . .
C18 C 0.8576(5) 0.1700(5) 0.1348(2) 0.0819(14) Uani 1 1 d . . .
H18 H 0.9446 0.0932 0.1445 0.098 Uiso 1 1 calc R . .
C19 C 0.7949(5) 0.2535(4) 0.17342(17) 0.0620(11) Uani 1 1 d . . .
H19 H 0.8405 0.2328 0.2085 0.074 Uiso 1 1 calc R . .
C20 C 0.8600(7) 0.1033(6) 0.0406(2) 0.151(3) Uani 1 1 d . . .
H20A H 0.7949 0.0476 0.0362 0.226 Uiso 1 1 calc R . .
H20B H 0.9593 0.0421 0.0537 0.226 Uiso 1 1 calc R . .
H20C H 0.8675 0.1601 0.0058 0.226 Uiso 1 1 calc R . .
C21 C 0.5834(4) 0.7284(3) 0.27519(14) 0.0422(9) Uani 1 1 d . . .
C22 C 0.6956(4) 0.7341(4) 0.23576(14) 0.0445(9) Uani 1 1 d . . .
C23 C 0.7738(4) 0.8338(4) 0.23265(15) 0.0534(10) Uani 1 1 d . . .
H23 H 0.8470 0.8374 0.2066 0.064 Uiso 1 1 calc R . .
C24 C 0.7401(4) 0.9255(4) 0.26873(15) 0.0538(10) Uani 1 1 d . . .
H24 H 0.7923 0.9914 0.2672 0.065 Uiso 1 1 calc R . .
C25 C 0.6282(4) 0.9237(4) 0.30855(14) 0.0490(10) Uani 1 1 d . . .
C26 C 0.5503(4) 0.8241(3) 0.31069(14) 0.0472(9) Uani 1 1 d . . .
H26 H 0.4755 0.8223 0.3362 0.057 Uiso 1 1 calc R . .
C27 C 0.5861(4) 1.0164(4) 0.34833(14) 0.0545(10) Uani 1 1 d . . .
H27 H 0.5051 1.0047 0.3694 0.065 Uiso 1 1 calc R . .
C28 C 0.6416(4) 1.1164(4) 0.36070(16) 0.0545(10) Uani 1 1 d . . .
C29 C 0.7658(5) 1.1553(4) 0.33588(17) 0.0667(12) Uani 1 1 d . . .
C30 C 0.5775(5) 1.1895(4) 0.40471(18) 0.0683(12) Uani 1 1 d . . .
C31 C 0.4176(4) 0.2742(4) 0.22444(14) 0.0443(9) Uani 1 1 d . . .
C32 C 0.3053(4) 0.2685(4) 0.26342(14) 0.0458(9) Uani 1 1 d . . .
C33 C 0.2265(4) 0.1685(4) 0.26688(15) 0.0527(10) Uani 1 1 d . . .
H33 H 0.1533 0.1653 0.2930 0.063 Uiso 1 1 calc R . .
C34 C 0.2606(4) 0.0760(4) 0.23072(16) 0.0545(10) Uani 1 1 d . . .
H34 H 0.2087 0.0099 0.2323 0.065 Uiso 1 1 calc R . .
C35 C 0.3725(4) 0.0783(4) 0.19108(14) 0.0484(10) Uani 1 1 d . . .
C36 C 0.4503(4) 0.1781(3) 0.18889(14) 0.0491(10) Uani 1 1 d . . .
H36 H 0.5248 0.1799 0.1633 0.059 Uiso 1 1 calc R . .
C37 C 0.4135(4) -0.0138(4) 0.15148(14) 0.0543(10) Uani 1 1 d . . .
H37 H 0.4941 -0.0016 0.1302 0.065 Uiso 1 1 calc R . .
C38 C 0.3587(4) -0.1145(4) 0.13882(15) 0.0541(10) Uani 1 1 d . . .
C39 C 0.2347(5) -0.1540(4) 0.16391(17) 0.0665(12) Uani 1 1 d . . .
C40 C 0.4217(5) -0.1868(4) 0.09493(19) 0.0714(13) Uani 1 1 d . . .
C41 C 0.8102(4) 0.6160(4) 0.15746(14) 0.0560(10) Uani 1 1 d . . .
H41A H 0.8033 0.7090 0.1369 0.067 Uiso 1 1 calc R . .
H41B H 0.7748 0.5659 0.1331 0.067 Uiso 1 1 calc R . .
C42 C 0.9738(5) 0.5383(4) 0.17427(16) 0.0684(12) Uani 1 1 d . . .
H42A H 0.9805 0.4442 0.1935 0.082 Uiso 1 1 calc R . .
H42B H 1.0070 0.5862 0.2001 0.082 Uiso 1 1 calc R . .
C43 C 1.0837(5) 0.5249(5) 0.12715(18) 0.0843(14) Uani 1 1 d . . .
H43A H 1.0596 0.6150 0.1022 0.101 Uiso 1 1 calc R . .
H43B H 1.1865 0.5032 0.1422 0.101 Uiso 1 1 calc R . .
C44 C 1.0787(5) 0.4153(6) 0.09574(18) 0.0935(15) Uani 1 1 d . . .
H44A H 0.9779 0.4407 0.0785 0.112 Uiso 1 1 calc R . .
H44B H 1.0952 0.3267 0.1211 0.112 Uiso 1 1 calc R . .
C45 C 1.1972(6) 0.3936(6) 0.0508(2) 0.1076(18) Uani 1 1 d . . .
H45A H 1.1782 0.4803 0.0241 0.129 Uiso 1 1 calc R . .
H45B H 1.2983 0.3713 0.0675 0.129 Uiso 1 1 calc R . .
C46 C 1.1904(7) 0.2756(7) 0.0220(2) 0.143(2) Uani 1 1 d . . .
H46A H 1.2123 0.1891 0.0483 0.215 Uiso 1 1 calc R . .
H46B H 1.2641 0.2651 -0.0060 0.215 Uiso 1 1 calc R . .
H46C H 1.0905 0.2976 0.0055 0.215 Uiso 1 1 calc R . .
C47 C 0.1902(4) 0.3852(4) 0.34230(14) 0.0537(10) Uani 1 1 d . . .
H47A H 0.2256 0.4350 0.3668 0.064 Uiso 1 1 calc R . .
H47B H 0.1973 0.2920 0.3626 0.064 Uiso 1 1 calc R . .
C48 C 0.0252(5) 0.4635(4) 0.32544(16) 0.0659(12) Uani 1 1 d . . .
H48A H -0.0094 0.4154 0.3000 0.079 Uiso 1 1 calc R . .
H48B H 0.0175 0.5578 0.3062 0.079 Uiso 1 1 calc R . .
C49 C -0.0787(6) 0.4745(5) 0.3741(2) 0.0960(16) Uani 1 1 d . . .
H49A H -0.1813 0.4876 0.3607 0.115 Uiso 1 1 calc R . .
H49B H -0.0464 0.3855 0.3997 0.115 Uiso 1 1 calc R . .
C50 C -0.0832(6) 0.5880(5) 0.40414(19) 0.0952(16) Uani 1 1 d . . .
H50A H -0.1060 0.6758 0.3779 0.114 Uiso 1 1 calc R . .
H50B H 0.0175 0.5699 0.4204 0.114 Uiso 1 1 calc R . .
C51 C -0.1964(6) 0.6081(6) 0.4491(2) 0.1119(19) Uani 1 1 d . . .
H51A H -0.2982 0.6296 0.4332 0.134 Uiso 1 1 calc R . .
H51B H -0.1754 0.5208 0.4757 0.134 Uiso 1 1 calc R . .
C52 C -0.1904(7) 0.7240(7) 0.4781(2) 0.147(3) Uani 1 1 d . . .
H52A H -0.0888 0.7050 0.4926 0.221 Uiso 1 1 calc R . .
H52B H -0.2595 0.7296 0.5076 0.221 Uiso 1 1 calc R . .
H52C H -0.2190 0.8120 0.4525 0.221 Uiso 1 1 calc R . .
N1 N 0.7092(3) 0.6322(3) 0.20429(12) 0.0490(8) Uani 1 1 d . . .
N2 N 0.2910(3) 0.3700(3) 0.29531(11) 0.0460(7) Uani 1 1 d . . .
N3 N 0.8671(5) 1.1878(4) 0.31740(17) 0.1017(14) Uani 1 1 d . . .
N4 N 0.5293(5) 1.2455(5) 0.44038(18) 0.1068(15) Uani 1 1 d . . .
N5 N 0.4709(5) -0.2447(4) 0.05971(17) 0.1038(14) Uani 1 1 d . . .
N6 N 0.1337(5) -0.1873(4) 0.18224(17) 0.0977(14) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.043(2) 0.047(2) 0.051(2) -0.0147(19) 0.0152(18) -0.0230(19)
C2 0.046(2) 0.040(2) 0.050(2) -0.0213(18) 0.0102(18) -0.0184(19)
C3 0.044(2) 0.050(2) 0.049(2) -0.0183(19) 0.0162(18) -0.0217(19)
C4 0.047(2) 0.044(2) 0.047(2) -0.0203(18) 0.0126(18) -0.0207(19)
C5 0.044(2) 0.046(2) 0.045(2) -0.0145(18) 0.0131(18) -0.0212(19)
C6 0.048(2) 0.041(2) 0.046(2) -0.0182(18) 0.0089(17) -0.0195(18)
C7 0.053(3) 0.050(2) 0.052(3) -0.023(2) 0.021(2) -0.028(2)
C8 0.054(3) 0.065(3) 0.069(3) -0.026(2) 0.016(2) -0.021(2)
C9 0.066(3) 0.080(3) 0.111(4) -0.051(3) 0.034(3) -0.016(3)
C10 0.089(4) 0.107(4) 0.090(4) -0.064(4) 0.042(3) -0.040(3)
C11 0.095(4) 0.093(4) 0.060(3) -0.038(3) 0.024(3) -0.043(3)
C12 0.068(3) 0.062(3) 0.060(3) -0.024(2) 0.017(2) -0.027(2)
C13 0.141(6) 0.180(6) 0.150(5) -0.128(5) 0.065(4) -0.040(5)
C14 0.052(3) 0.048(2) 0.057(3) -0.024(2) 0.022(2) -0.029(2)
C15 0.072(3) 0.062(3) 0.056(3) -0.025(2) 0.015(2) -0.032(2)
C16 0.097(4) 0.096(4) 0.058(3) -0.042(3) 0.027(3) -0.050(3)
C17 0.087(4) 0.101(4) 0.093(4) -0.063(3) 0.044(3) -0.038(3)
C18 0.069(3) 0.077(3) 0.105(4) -0.043(3) 0.030(3) -0.016(3)
C19 0.061(3) 0.062(3) 0.071(3) -0.028(2) 0.021(2) -0.023(2)
C20 0.144(6) 0.185(6) 0.155(5) -0.132(5) 0.063(4) -0.041(5)
C21 0.043(2) 0.041(2) 0.050(2) -0.0149(18) 0.0073(18) -0.0195(18)
C22 0.046(2) 0.044(2) 0.050(2) -0.0146(18) 0.0114(18) -0.0192(18)
C23 0.056(3) 0.057(2) 0.062(2) -0.023(2) 0.0191(19) -0.034(2)
C24 0.056(3) 0.053(2) 0.067(3) -0.022(2) 0.011(2) -0.032(2)
C25 0.050(3) 0.050(2) 0.055(2) -0.020(2) 0.0074(19) -0.022(2)
C26 0.050(2) 0.049(2) 0.050(2) -0.0191(19) 0.0122(18) -0.022(2)
C27 0.058(3) 0.054(2) 0.059(3) -0.021(2) 0.007(2) -0.021(2)
C28 0.056(3) 0.050(2) 0.069(3) -0.028(2) 0.003(2) -0.023(2)
C29 0.061(3) 0.068(3) 0.086(3) -0.038(3) 0.009(3) -0.028(3)
C30 0.079(3) 0.067(3) 0.072(3) -0.033(3) 0.008(3) -0.032(3)
C31 0.043(2) 0.045(2) 0.050(2) -0.0170(19) 0.0115(18) -0.0179(19)
C32 0.046(2) 0.044(2) 0.055(2) -0.0176(19) 0.0099(18) -0.0210(19)
C33 0.050(2) 0.055(2) 0.063(3) -0.021(2) 0.0179(19) -0.026(2)
C34 0.054(3) 0.052(2) 0.072(3) -0.022(2) 0.011(2) -0.032(2)
C35 0.053(3) 0.045(2) 0.056(2) -0.020(2) 0.0099(19) -0.023(2)
C36 0.051(2) 0.049(2) 0.056(2) -0.019(2) 0.0142(19) -0.024(2)
C37 0.057(3) 0.053(2) 0.063(3) -0.023(2) 0.012(2) -0.027(2)
C38 0.059(3) 0.051(2) 0.060(3) -0.021(2) 0.006(2) -0.023(2)
C39 0.073(3) 0.064(3) 0.077(3) -0.033(2) 0.009(3) -0.031(3)
C40 0.081(3) 0.069(3) 0.080(3) -0.039(3) 0.010(3) -0.033(3)
C41 0.060(3) 0.063(3) 0.060(3) -0.028(2) 0.019(2) -0.032(2)
C42 0.063(3) 0.078(3) 0.075(3) -0.027(2) 0.027(2) -0.031(3)
C43 0.068(3) 0.115(4) 0.083(3) -0.028(3) 0.013(2) -0.042(3)
C44 0.085(4) 0.136(4) 0.074(3) -0.030(3) 0.023(3) -0.051(3)
C45 0.084(4) 0.147(5) 0.085(4) -0.036(4) 0.030(3) -0.017(4)
C46 0.144(6) 0.157(6) 0.123(5) -0.063(5) 0.045(4) -0.019(5)
C47 0.062(3) 0.063(3) 0.050(2) -0.022(2) 0.021(2) -0.035(2)
C48 0.061(3) 0.072(3) 0.069(3) -0.023(2) 0.017(2) -0.022(2)
C49 0.089(4) 0.103(4) 0.108(4) -0.042(3) 0.060(3) -0.037(3)
C50 0.105(4) 0.093(3) 0.079(3) -0.033(3) 0.034(3) -0.010(3)
C51 0.087(4) 0.159(5) 0.084(4) -0.043(4) 0.032(3) -0.019(4)
C52 0.139(6) 0.176(6) 0.118(5) -0.069(5) 0.044(4) -0.012(5)
N1 0.049(2) 0.0538(19) 0.060(2) -0.0272(17) 0.0208(15) -0.0302(16)
N2 0.050(2) 0.0507(19) 0.0490(18) -0.0220(15) 0.0196(15) -0.0257(16)
N3 0.085(3) 0.123(4) 0.135(4) -0.064(3) 0.034(3) -0.066(3)
N4 0.130(4) 0.113(3) 0.103(3) -0.066(3) 0.029(3) -0.050(3)
N5 0.134(4) 0.104(3) 0.098(3) -0.062(3) 0.031(3) -0.047(3)
N6 0.093(3) 0.115(3) 0.125(3) -0.061(3) 0.036(3) -0.069(3)

_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 C6 1.394(4) . ?
C1 N2 1.412(4) . ?
C1 C2 1.424(4) . ?
C2 C3 1.404(4) . ?
C2 C31 1.455(4) . ?
C3 C4 1.395(4) . ?
C3 C14 1.499(4) . ?
C4 N1 1.406(4) . ?
C4 C5 1.415(4) . ?
C5 C6 1.410(4) . ?
C5 C21 1.453(4) . ?
C6 C7 1.495(4) . ?
C7 C8 1.386(5) . ?
C7 C12 1.395(5) . ?
C8 C9 1.385(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(6) . ?
C10 C13 1.518(6) . ?
C11 C12 1.391(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C19 1.385(5) . ?
C14 C15 1.386(5) . ?
C15 C16 1.383(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(6) . ?
C17 C20 1.525(6) . ?
C18 C19 1.388(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C26 1.382(4) . ?
C21 C22 1.417(5) . ?
C22 N1 1.372(4) . ?
C22 C23 1.400(4) . ?
C23 C24 1.363(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.417(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.399(4) . ?
C25 C27 1.444(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.346(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.419(5) . ?
C28 C30 1.440(6) . ?
C29 N3 1.145(5) . ?
C30 N4 1.142(5) . ?
C31 C36 1.385(4) . ?
C31 C32 1.410(5) . ?
C32 N2 1.375(4) . ?
C32 C33 1.406(4) . ?
C33 C34 1.370(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.415(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.400(4) . ?
C35 C37 1.436(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.350(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.423(5) . ?
C38 C40 1.430(6) . ?
C39 N6 1.145(5) . ?
C40 N5 1.145(5) . ?
C41 N1 1.474(4) . ?
C41 C42 1.501(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.529(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.472(6) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.541(6) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.511(7) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 N2 1.476(4) . ?
C47 C48 1.513(5) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.524(5) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.463(6) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.510(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.491(7) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 N2 129.8(3) . . ?
C6 C1 C2 121.6(3) . . ?
N2 C1 C2 108.6(3) . . ?
C3 C2 C1 123.2(3) . . ?
C3 C2 C31 130.5(3) . . ?
C1 C2 C31 106.3(3) . . ?
C4 C3 C2 115.0(3) . . ?
C4 C3 C14 127.5(3) . . ?
C2 C3 C14 117.6(3) . . ?
C3 C4 N1 129.4(3) . . ?
C3 C4 C5 122.0(3) . . ?
N1 C4 C5 108.6(3) . . ?
C6 C5 C4 123.1(3) . . ?
C6 C5 C21 130.1(3) . . ?
C4 C5 C21 106.7(3) . . ?
C1 C6 C5 115.0(3) . . ?
C1 C6 C7 126.8(3) . . ?
C5 C6 C7 118.1(3) . . ?
C8 C7 C12 118.3(3) . . ?
C8 C7 C6 120.6(3) . . ?
C12 C7 C6 120.6(3) . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C9 117.9(4) . . ?
C11 C10 C13 121.6(5) . . ?
C9 C10 C13 120.5(5) . . ?
C10 C11 C12 121.5(4) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C11 C12 C7 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 118.4(3) . . ?
C19 C14 C3 119.4(3) . . ?
C15 C14 C3 121.7(4) . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 121.1(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 118.0(4) . . ?
C16 C17 C20 121.1(5) . . ?
C18 C17 C20 120.9(5) . . ?
C17 C18 C19 121.3(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C14 C19 C18 120.3(4) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 119.1(3) . . ?
C26 C21 C5 134.7(3) . . ?
C22 C21 C5 106.3(3) . . ?
N1 C22 C23 129.1(3) . . ?
N1 C22 C21 109.8(3) . . ?
C23 C22 C21 121.2(3) . . ?
C24 C23 C22 118.4(3) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C23 C24 C25 122.2(3) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C26 C25 C24 118.6(3) . . ?
C26 C25 C27 115.7(3) . . ?
C24 C25 C27 125.7(3) . . ?
C21 C26 C25 120.6(3) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28 C27 C25 132.3(4) . . ?
C28 C27 H27 113.8 . . ?
C25 C27 H27 113.8 . . ?
C27 C28 C29 126.2(4) . . ?
C27 C28 C30 119.3(4) . . ?
C29 C28 C30 114.5(3) . . ?
N3 C29 C28 177.8(4) . . ?
N4 C30 C28 178.5(5) . . ?
C36 C31 C32 118.7(3) . . ?
C36 C31 C2 134.6(3) . . ?
C32 C31 C2 106.7(3) . . ?
N2 C32 C33 128.2(3) . . ?
N2 C32 C31 110.0(3) . . ?
C33 C32 C31 121.7(3) . . ?
C34 C33 C32 118.1(3) . . ?
C34 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
C33 C34 C35 121.9(3) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 H34 119.1 . . ?
C36 C35 C34 118.9(3) . . ?
C36 C35 C37 116.0(3) . . ?
C34 C35 C37 125.2(3) . . ?
C31 C36 C35 120.8(3) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C35 133.0(4) . . ?
C38 C37 H37 113.5 . . ?
C35 C37 H37 113.5 . . ?
C37 C38 C39 125.7(4) . . ?
C37 C38 C40 119.9(4) . . ?
C39 C38 C40 114.3(3) . . ?
N6 C39 C38 177.3(4) . . ?
N5 C40 C38 179.4(5) . . ?
N1 C41 C42 113.6(3) . . ?
N1 C41 H41A 108.8 . . ?
C42 C41 H41A 108.8 . . ?
N1 C41 H41B 108.8 . . ?
C42 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 C43 115.3(4) . . ?
C41 C42 H42A 108.4 . . ?
C43 C42 H42A 108.4 . . ?
C41 C42 H42B 108.4 . . ?
C43 C42 H42B 108.4 . . ?
H42A C42 H42B 107.5 . . ?
C44 C43 C42 113.5(4) . . ?
C44 C43 H43A 108.9 . . ?
C42 C43 H43A 108.9 . . ?
C44 C43 H43B 108.9 . . ?
C42 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 C45 113.9(4) . . ?
C43 C44 H44A 108.8 . . ?
C45 C44 H44A 108.8 . . ?
C43 C44 H44B 108.8 . . ?
C45 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C46 C45 C44 111.1(5) . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45B 109.4 . . ?
C44 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N2 C47 C48 113.5(3) . . ?
N2 C47 H47A 108.9 . . ?
C48 C47 H47A 108.9 . . ?
N2 C47 H47B 108.9 . . ?
C48 C47 H47B 108.9 . . ?
H47A C47 H47B 107.7 . . ?
C47 C48 C49 113.1(4) . . ?
C47 C48 H48A 109.0 . . ?
C49 C48 H48A 109.0 . . ?
C47 C48 H48B 109.0 . . ?
C49 C48 H48B 109.0 . . ?
H48A C48 H48B 107.8 . . ?
C50 C49 C48 115.7(4) . . ?
C50 C49 H49A 108.4 . . ?
C48 C49 H49A 108.4 . . ?
C50 C49 H49B 108.4 . . ?
C48 C49 H49B 108.4 . . ?
H49A C49 H49B 107.4 . . ?
C49 C50 C51 116.1(5) . . ?
C49 C50 H50A 108.3 . . ?
C51 C50 H50A 108.3 . . ?
C49 C50 H50B 108.3 . . ?
C51 C50 H50B 108.3 . . ?
H50A C50 H50B 107.4 . . ?
C52 C51 C50 112.1(5) . . ?
C52 C51 H51A 109.2 . . ?
C50 C51 H51A 109.2 . . ?
C52 C51 H51B 109.2 . . ?
C50 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C22 N1 C4 108.7(3) . . ?
C22 N1 C41 123.0(3) . . ?
C4 N1 C41 128.2(3) . . ?
C32 N2 C1 108.3(3) . . ?
C32 N2 C47 123.2(3) . . ?
C1 N2 C47 128.4(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.2(5) . . . . ?
N2 C1 C2 C3 -178.9(3) . . . . ?
C6 C1 C2 C31 179.5(3) . . . . ?
N2 C1 C2 C31 0.4(4) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
C31 C2 C3 C4 179.9(3) . . . . ?
C1 C2 C3 C14 178.0(3) . . . . ?
C31 C2 C3 C14 -1.1(6) . . . . ?
C2 C3 C4 N1 -179.5(3) . . . . ?
C14 C3 C4 N1 1.7(6) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C14 C3 C4 C5 -178.0(4) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
N1 C4 C5 C6 -179.7(3) . . . . ?
C3 C4 C5 C21 179.1(3) . . . . ?
N1 C4 C5 C21 -0.6(4) . . . . ?
N2 C1 C6 C5 179.6(3) . . . . ?
C2 C1 C6 C5 0.7(4) . . . . ?
N2 C1 C6 C7 -4.1(6) . . . . ?
C2 C1 C6 C7 177.0(4) . . . . ?
C4 C5 C6 C1 -0.8(5) . . . . ?
C21 C5 C6 C1 -179.7(3) . . . . ?
C4 C5 C6 C7 -177.4(3) . . . . ?
C21 C5 C6 C7 3.7(6) . . . . ?
C1 C6 C7 C8 -89.5(4) . . . . ?
C5 C6 C7 C8 86.7(4) . . . . ?
C1 C6 C7 C12 98.8(4) . . . . ?
C5 C6 C7 C12 -85.0(4) . . . . ?
C12 C7 C8 C9 2.0(5) . . . . ?
C6 C7 C8 C9 -169.8(3) . . . . ?
C7 C8 C9 C10 0.2(6) . . . . ?
C8 C9 C10 C11 -2.7(7) . . . . ?
C8 C9 C10 C13 177.6(4) . . . . ?
C9 C10 C11 C12 2.8(7) . . . . ?
C13 C10 C11 C12 -177.4(4) . . . . ?
C10 C11 C12 C7 -0.6(6) . . . . ?
C8 C7 C12 C11 -1.9(5) . . . . ?
C6 C7 C12 C11 170.0(3) . . . . ?
C4 C3 C14 C19 90.3(4) . . . . ?
C2 C3 C14 C19 -88.5(4) . . . . ?
C4 C3 C14 C15 -97.7(4) . . . . ?
C2 C3 C14 C15 83.5(4) . . . . ?
C19 C14 C15 C16 1.8(5) . . . . ?
C3 C14 C15 C16 -170.2(3) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C15 C16 C17 C18 -2.1(7) . . . . ?
C15 C16 C17 C20 177.2(4) . . . . ?
C16 C17 C18 C19 1.6(7) . . . . ?
C20 C17 C18 C19 -177.7(4) . . . . ?
C15 C14 C19 C18 -2.4(5) . . . . ?
C3 C14 C19 C18 169.8(3) . . . . ?
C17 C18 C19 C14 0.7(6) . . . . ?
C6 C5 C21 C26 -1.4(7) . . . . ?
C4 C5 C21 C26 179.6(4) . . . . ?
C6 C5 C21 C22 179.0(4) . . . . ?
C4 C5 C21 C22 0.0(4) . . . . ?
C26 C21 C22 N1 -179.0(3) . . . . ?
C5 C21 C22 N1 0.6(4) . . . . ?
C26 C21 C22 C23 0.6(5) . . . . ?
C5 C21 C22 C23 -179.7(3) . . . . ?
N1 C22 C23 C24 179.9(3) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C22 C23 C24 C25 -0.6(6) . . . . ?
C23 C24 C25 C26 0.1(6) . . . . ?
C23 C24 C25 C27 179.7(3) . . . . ?
C22 C21 C26 C25 -1.2(5) . . . . ?
C5 C21 C26 C25 179.2(4) . . . . ?
C24 C25 C26 C21 0.9(5) . . . . ?
C27 C25 C26 C21 -178.8(3) . . . . ?
C26 C25 C27 C28 175.1(4) . . . . ?
C24 C25 C27 C28 -4.5(6) . . . . ?
C25 C27 C28 C29 -1.0(7) . . . . ?
C25 C27 C28 C30 -177.9(4) . . . . ?
C27 C28 C29 N3 -150(14) . . . . ?
C30 C28 C29 N3 27(14) . . . . ?
C27 C28 C30 N4 100(19) . . . . ?
C29 C28 C30 N4 -77(19) . . . . ?
C3 C2 C31 C36 -0.8(7) . . . . ?
C1 C2 C31 C36 180.0(4) . . . . ?
C3 C2 C31 C32 180.0(4) . . . . ?
C1 C2 C31 C32 0.7(4) . . . . ?
C36 C31 C32 N2 179.0(3) . . . . ?
C2 C31 C32 N2 -1.6(4) . . . . ?
C36 C31 C32 C33 -0.1(5) . . . . ?
C2 C31 C32 C33 179.3(3) . . . . ?
N2 C32 C33 C34 -179.5(3) . . . . ?
C31 C32 C33 C34 -0.5(5) . . . . ?
C32 C33 C34 C35 0.6(5) . . . . ?
C33 C34 C35 C36 0.0(6) . . . . ?
C33 C34 C35 C37 -179.3(3) . . . . ?
C32 C31 C36 C35 0.7(5) . . . . ?
C2 C31 C36 C35 -178.5(4) . . . . ?
C34 C35 C36 C31 -0.7(5) . . . . ?
C37 C35 C36 C31 178.7(3) . . . . ?
C36 C35 C37 C38 -175.2(4) . . . . ?
C34 C35 C37 C38 4.1(7) . . . . ?
C35 C37 C38 C39 1.1(7) . . . . ?
C35 C37 C38 C40 177.8(4) . . . . ?
C37 C38 C39 N6 152(11) . . . . ?
C40 C38 C39 N6 -25(12) . . . . ?
C37 C38 C40 N5 -150(100) . . . . ?
C39 C38 C40 N5 27(55) . . . . ?
N1 C41 C42 C43 -177.4(3) . . . . ?
C41 C42 C43 C44 -77.7(5) . . . . ?
C42 C43 C44 C45 -175.8(4) . . . . ?
C43 C44 C45 C46 177.5(5) . . . . ?
N2 C47 C48 C49 178.2(3) . . . . ?
C47 C48 C49 C50 82.0(5) . . . . ?
C48 C49 C50 C51 174.7(5) . . . . ?
C49 C50 C51 C52 178.8(5) . . . . ?
C23 C22 N1 C4 179.3(3) . . . . ?
C21 C22 N1 C4 -1.0(4) . . . . ?
C23 C22 N1 C41 -3.3(6) . . . . ?
C21 C22 N1 C41 176.3(3) . . . . ?
C3 C4 N1 C22 -178.7(3) . . . . ?
C5 C4 N1 C22 1.0(4) . . . . ?
C3 C4 N1 C41 4.1(6) . . . . ?
C5 C4 N1 C41 -176.2(3) . . . . ?
C42 C41 N1 C22 80.4(4) . . . . ?
C42 C41 N1 C4 -102.7(4) . . . . ?
C33 C32 N2 C1 -179.1(3) . . . . ?
C31 C32 N2 C1 1.8(4) . . . . ?
C33 C32 N2 C47 3.2(5) . . . . ?
C31 C32 N2 C47 -175.8(3) . . . . ?
C6 C1 N2 C32 179.7(3) . . . . ?
C2 C1 N2 C32 -1.3(4) . . . . ?
C6 C1 N2 C47 -2.9(6) . . . . ?
C2 C1 N2 C47 176.1(3) . . . . ?
C48 C47 N2 C32 -80.6(4) . . . . ?
C48 C47 N2 C1 102.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        24.71
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.043
_database_code_depnum_ccdc_archive 'CCDC 938505'