# Electronic Supplementary Material (ESI) for Chemical Communications
# 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.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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data_ss39A_Om

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H22 N2'
_chemical_formula_sum            'C28 H22 N2'
_chemical_formula_weight         387.48

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                   10.24(2)
_cell_length_b                   10.26(2)
_cell_length_c                   21.35(4)
_cell_angle_alpha                94.42(3)
_cell_angle_beta                 103.09(3)
_cell_angle_gamma                91.42(2)
_cell_volume                     2176(7)
_cell_formula_units_Z            4
_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          0.86
_exptl_crystal_size_mid          0.66
_exptl_crystal_size_min          0.44
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9445
_exptl_absorpt_correction_T_max  0.9696
_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_reflns_number            6493
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         0.98
_diffrn_reflns_theta_max         20.73
_reflns_number_total             4198
_reflns_number_gt                2938
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.1239P)^2^+2.8741P] 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         4198
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0888
_refine_ls_wR_factor_ref         0.2767
_refine_ls_wR_factor_gt          0.2588
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.150
_refine_ls_shift/su_mean         0.016

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
N1 N 0.5208(5) 0.3911(5) 0.2346(3) 0.0597(15) Uani 1 1 d . . .
N2 N 0.4365(5) 0.1872(5) 0.2276(3) 0.0602(15) Uani 1 1 d . . .
N3 N 0.1869(5) -0.1005(5) 0.2260(3) 0.0650(15) Uani 1 1 d . . .
N4 N 0.2765(5) -0.2966(6) 0.2239(3) 0.0600(15) Uani 1 1 d . . .
C1 C 0.5869(8) -0.0766(9) 0.4207(5) 0.083(2) Uani 1 1 d . . .
H1 H 0.5981 -0.1403 0.4499 0.099 Uiso 1 1 calc R . .
C2 C 0.6105(8) 0.0525(9) 0.4420(4) 0.086(2) Uani 1 1 d . . .
H2 H 0.6377 0.0770 0.4860 0.103 Uiso 1 1 calc R . .
C3 C 0.5944(7) 0.1466(7) 0.3987(4) 0.079(2) Uani 1 1 d . . .
H3 H 0.6112 0.2342 0.4139 0.095 Uiso 1 1 calc R . .
C4 C 0.5531(6) 0.1132(7) 0.3321(4) 0.0570(17) Uani 1 1 d . . .
C5 C 0.5295(6) 0.2120(6) 0.2856(3) 0.0558(17) Uani 1 1 d . . .
C6 C 0.5844(6) 0.3370(6) 0.2907(3) 0.0582(18) Uani 1 1 d . . .
C7 C 0.5584(6) 0.5189(6) 0.2147(3) 0.0659(19) Uani 1 1 d . . .
H7A H 0.5717 0.5835 0.2515 0.079 Uiso 1 1 calc R . .
H7B H 0.4849 0.5459 0.1817 0.079 Uiso 1 1 calc R . .
C8 C 0.6826(7) 0.5170(6) 0.1893(4) 0.0629(18) Uani 1 1 d . . .
C9 C 0.8040(8) 0.5608(9) 0.2269(4) 0.099(3) Uani 1 1 d . . .
H9 H 0.8100 0.5942 0.2692 0.119 Uiso 1 1 calc R . .
C10 C 0.9198(10) 0.5559(13) 0.2025(8) 0.147(5) Uani 1 1 d . . .
H10 H 1.0010 0.5901 0.2282 0.176 Uiso 1 1 calc R . .
C11 C 0.9158(17) 0.5035(13) 0.1434(10) 0.157(7) Uani 1 1 d . . .
H11 H 0.9945 0.4977 0.1288 0.188 Uiso 1 1 calc R . .
C12 C 0.5470(7) -0.1113(7) 0.3565(5) 0.079(2) Uani 1 1 d . . .
H12 H 0.5298 -0.1993 0.3421 0.094 Uiso 1 1 calc R . .
C13 C 0.5316(7) -0.0191(7) 0.3125(4) 0.069(2) Uani 1 1 d . . .
H13 H 0.5063 -0.0458 0.2687 0.082 Uiso 1 1 calc R . .
C14 C 0.4320(6) 0.2943(7) 0.1972(4) 0.0595(18) Uani 1 1 d . . .
C15 C 0.3474(7) 0.3050(7) 0.1332(3) 0.0628(18) Uani 1 1 d . . .
C16 C 0.3332(8) 0.1989(7) 0.0863(5) 0.084(2) Uani 1 1 d . . .
H16 H 0.3776 0.1227 0.0967 0.100 Uiso 1 1 calc R . .
C17 C 0.2550(10) 0.2054(9) 0.0256(5) 0.098(3) Uani 1 1 d . . .
H17 H 0.2479 0.1342 -0.0048 0.117 Uiso 1 1 calc R . .
C18 C 0.1880(9) 0.3142(11) 0.0093(5) 0.101(3) Uani 1 1 d . . .
H18 H 0.1367 0.3183 -0.0324 0.121 Uiso 1 1 calc R . .
C19 C 0.1958(8) 0.4203(10) 0.0551(5) 0.096(3) Uani 1 1 d . . .
H19 H 0.1498 0.4952 0.0439 0.115 Uiso 1 1 calc R . .
C20 C 0.2715(7) 0.4146(8) 0.1169(4) 0.078(2) Uani 1 1 d . . .
H20 H 0.2724 0.4837 0.1479 0.093 Uiso 1 1 calc R . .
C21 C 0.6783(11) 0.4650(9) 0.1274(5) 0.120(4) Uani 1 1 d . . .
H21 H 0.5971 0.4340 0.1004 0.144 Uiso 1 1 calc R . .
C22 C 0.799(2) 0.4590(11) 0.1048(8) 0.178(7) Uani 1 1 d . . .
H22 H 0.7970 0.4239 0.0631 0.214 Uiso 1 1 calc R . .
C23 C 0.6948(6) 0.4115(6) 0.3405(3) 0.0592(18) Uani 1 1 d . . .
C24 C 0.6728(7) 0.5271(7) 0.3734(3) 0.0691(19) Uani 1 1 d . . .
H24 H 0.5865 0.5577 0.3676 0.083 Uiso 1 1 calc R . .
C25 C 0.7788(9) 0.5975(8) 0.4149(4) 0.080(2) Uani 1 1 d . . .
H25 H 0.7630 0.6756 0.4366 0.096 Uiso 1 1 calc R . .
C26 C 0.9065(10) 0.5543(9) 0.4246(4) 0.096(3) Uani 1 1 d . . .
H26 H 0.9772 0.6026 0.4524 0.115 Uiso 1 1 calc R . .
C27 C 0.9293(8) 0.4376(9) 0.3924(4) 0.091(2) Uani 1 1 d . . .
H27 H 1.0158 0.4074 0.3985 0.109 Uiso 1 1 calc R . .
C28 C 0.8224(7) 0.3647(7) 0.3505(3) 0.072(2) Uani 1 1 d . . .
H28 H 0.8375 0.2855 0.3296 0.086 Uiso 1 1 calc R . .
C29 C 0.3259(8) -0.5462(10) 0.4240(5) 0.090(2) Uani 1 1 d . . .
H29 H 0.3489 -0.6061 0.4548 0.108 Uiso 1 1 calc R . .
C30 C 0.3041(7) -0.5878(8) 0.3578(5) 0.084(2) Uani 1 1 d . . .
H30 H 0.3083 -0.6759 0.3447 0.101 Uiso 1 1 calc R . .
C31 C 0.2767(6) -0.4979(8) 0.3130(4) 0.071(2) Uani 1 1 d . . .
H31 H 0.2655 -0.5248 0.2695 0.086 Uiso 1 1 calc R . .
C32 C 0.2653(6) -0.3654(7) 0.3321(4) 0.0633(19) Uani 1 1 d . . .
C33 C 0.2408(6) -0.2708(7) 0.2822(4) 0.0613(18) Uani 1 1 d . . .
C34 C 0.1859(6) -0.1495(7) 0.2850(4) 0.0620(18) Uani 1 1 d . . .
C35 C 0.1335(7) 0.0241(7) 0.2057(4) 0.071(2) Uani 1 1 d . . .
H35A H 0.1636 0.0445 0.1675 0.085 Uiso 1 1 calc R . .
H35B H 0.1694 0.0927 0.2396 0.085 Uiso 1 1 calc R . .
C36 C -0.0173(7) 0.0234(7) 0.1911(3) 0.0664(19) Uani 1 1 d . . .
C37 C -0.0987(8) -0.0916(8) 0.1725(4) 0.084(2) Uani 1 1 d . . .
H37 H -0.0583 -0.1707 0.1675 0.101 Uiso 1 1 calc R . .
C38 C -0.2343(9) -0.0907(10) 0.1617(4) 0.101(3) Uani 1 1 d . . .
H38 H -0.2850 -0.1691 0.1511 0.121 Uiso 1 1 calc R . .
C39 C -0.2959(10) 0.0226(12) 0.1662(5) 0.108(3) Uani 1 1 d . . .
H39 H -0.3891 0.0231 0.1570 0.129 Uiso 1 1 calc R . .
C40 C 0.2408(7) -0.1943(7) 0.1910(4) 0.066(2) Uani 1 1 d . . .
C41 C 0.1274(7) -0.0714(7) 0.3345(3) 0.0674(19) Uani 1 1 d . . .
C42 C 0.0044(8) -0.1079(9) 0.3434(4) 0.101(3) Uani 1 1 d . . .
H42 H -0.0418 -0.1820 0.3202 0.121 Uiso 1 1 calc R . .
C43 C -0.0532(9) -0.0336(10) 0.3879(5) 0.109(3) Uani 1 1 d . . .
H43 H -0.1385 -0.0576 0.3925 0.131 Uiso 1 1 calc R . .
C44 C 0.0145(11) 0.0734(9) 0.4245(4) 0.100(3) Uani 1 1 d . . .
H44 H -0.0238 0.1223 0.4536 0.120 Uiso 1 1 calc R . .
C45 C 0.1432(10) 0.1070(8) 0.4167(4) 0.095(3) Uani 1 1 d . . .
H45 H 0.1928 0.1779 0.4413 0.114 Uiso 1 1 calc R . .
C46 C 0.1943(7) 0.0340(8) 0.3725(4) 0.082(2) Uani 1 1 d . . .
H46 H 0.2797 0.0574 0.3679 0.098 Uiso 1 1 calc R . .
C47 C -0.0839(9) 0.1383(8) 0.1951(4) 0.087(2) Uani 1 1 d . . .
H47 H -0.0343 0.2173 0.2051 0.105 Uiso 1 1 calc R . .
C48 C -0.2199(11) 0.1389(10) 0.1848(4) 0.104(3) Uani 1 1 d . . .
H48 H -0.2619 0.2170 0.1901 0.125 Uiso 1 1 calc R . .
C49 C 0.2624(8) -0.1828(6) 0.1242(4) 0.0647(19) Uani 1 1 d . . .
C50 C 0.3882(8) -0.2086(7) 0.1139(4) 0.081(2) Uani 1 1 d . . .
H50 H 0.4560 -0.2320 0.1476 0.098 Uiso 1 1 calc R . .
C51 C 0.4123(11) -0.1994(9) 0.0536(6) 0.105(3) Uani 1 1 d . . .
H51 H 0.4981 -0.2137 0.0475 0.126 Uiso 1 1 calc R . .
C52 C 0.3168(14) -0.1706(9) 0.0036(5) 0.107(3) Uani 1 1 d . . .
H52 H 0.3352 -0.1672 -0.0369 0.129 Uiso 1 1 calc R . .
C53 C 0.1885(12) -0.1457(9) 0.0128(5) 0.106(3) Uani 1 1 d . . .
H53 H 0.1208 -0.1245 -0.0215 0.127 Uiso 1 1 calc R . .
C54 C 0.1636(9) -0.1528(8) 0.0736(5) 0.087(2) Uani 1 1 d . . .
H54 H 0.0783 -0.1370 0.0800 0.105 Uiso 1 1 calc R . .
C55 C 0.2844(8) -0.3288(8) 0.3979(4) 0.082(2) Uani 1 1 d . . .
H55 H 0.2773 -0.2415 0.4117 0.099 Uiso 1 1 calc R . .
C56 C 0.3132(9) -0.4183(10) 0.4425(4) 0.095(3) Uani 1 1 d . . .
H56 H 0.3243 -0.3915 0.4861 0.114 Uiso 1 1 calc R . .

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
N1 0.052(3) 0.053(4) 0.073(4) 0.007(3) 0.014(3) -0.007(3)
N2 0.061(3) 0.055(4) 0.064(4) -0.004(3) 0.017(3) -0.006(3)
N3 0.062(3) 0.061(4) 0.071(5) 0.003(4) 0.015(3) 0.001(3)
N4 0.055(3) 0.067(4) 0.057(4) -0.006(3) 0.015(3) 0.000(3)
C1 0.082(5) 0.082(7) 0.096(8) 0.024(5) 0.039(5) 0.004(4)
C2 0.108(6) 0.087(7) 0.066(6) 0.013(5) 0.026(4) -0.002(5)
C3 0.094(5) 0.064(5) 0.084(7) 0.000(5) 0.033(5) -0.006(4)
C4 0.054(4) 0.061(5) 0.058(5) -0.001(4) 0.019(3) -0.006(3)
C5 0.054(4) 0.049(4) 0.064(5) -0.004(4) 0.017(4) -0.004(3)
C6 0.053(4) 0.055(4) 0.068(5) 0.006(4) 0.015(4) 0.000(4)
C7 0.060(4) 0.053(4) 0.083(5) 0.007(4) 0.011(4) -0.001(3)
C8 0.070(5) 0.049(4) 0.070(5) 0.009(4) 0.015(4) -0.008(3)
C9 0.069(6) 0.119(7) 0.110(7) 0.037(6) 0.014(5) -0.027(5)
C10 0.065(6) 0.153(12) 0.228(15) 0.092(12) 0.025(9) -0.014(6)
C11 0.172(14) 0.092(9) 0.25(2) 0.035(11) 0.136(16) 0.017(8)
C12 0.078(5) 0.055(5) 0.101(7) 0.006(5) 0.018(5) -0.009(4)
C13 0.070(4) 0.058(5) 0.075(5) -0.004(5) 0.015(4) -0.009(4)
C14 0.051(4) 0.053(5) 0.072(6) -0.006(4) 0.013(4) -0.007(3)
C15 0.060(4) 0.067(5) 0.061(5) 0.003(4) 0.013(4) -0.007(4)
C16 0.099(6) 0.061(5) 0.087(7) 0.001(5) 0.016(5) -0.012(4)
C17 0.129(7) 0.079(7) 0.074(7) -0.002(5) 0.007(6) -0.016(6)
C18 0.105(7) 0.106(8) 0.079(7) -0.002(6) 0.000(5) -0.019(6)
C19 0.082(6) 0.106(7) 0.091(7) 0.020(6) 0.001(5) 0.003(5)
C20 0.072(5) 0.085(6) 0.078(7) 0.003(5) 0.022(5) 0.002(4)
C21 0.154(9) 0.101(7) 0.117(8) -0.019(6) 0.071(7) -0.061(6)
C22 0.287(19) 0.100(9) 0.194(15) -0.039(8) 0.175(15) -0.072(10)
C23 0.061(5) 0.054(4) 0.064(5) 0.001(4) 0.018(4) -0.003(3)
C24 0.072(5) 0.058(5) 0.076(5) -0.005(4) 0.017(4) -0.007(4)
C25 0.088(6) 0.074(5) 0.076(6) -0.011(4) 0.020(5) -0.009(5)
C26 0.098(7) 0.089(7) 0.084(6) -0.004(5) -0.005(5) -0.023(5)
C27 0.063(5) 0.104(7) 0.094(6) -0.008(6) 0.000(4) -0.008(5)
C28 0.065(5) 0.065(5) 0.083(6) 0.000(4) 0.014(4) 0.005(4)
C29 0.089(6) 0.089(7) 0.092(8) 0.034(6) 0.016(5) -0.004(5)
C30 0.081(5) 0.078(6) 0.104(8) 0.014(6) 0.039(5) 0.006(4)
C31 0.063(4) 0.080(6) 0.077(6) 0.014(5) 0.026(4) 0.007(4)
C32 0.052(4) 0.070(5) 0.067(6) -0.001(4) 0.013(3) 0.000(3)
C33 0.050(4) 0.064(5) 0.067(6) -0.001(4) 0.009(4) 0.002(3)
C34 0.056(4) 0.066(5) 0.062(5) -0.004(4) 0.015(4) -0.008(4)
C35 0.074(5) 0.062(5) 0.080(5) 0.002(4) 0.024(4) -0.007(4)
C36 0.066(5) 0.072(5) 0.059(5) 0.001(4) 0.013(3) -0.005(4)
C37 0.075(6) 0.069(5) 0.106(7) 0.004(5) 0.019(4) 0.010(4)
C38 0.070(6) 0.115(8) 0.117(8) 0.009(6) 0.022(5) -0.003(5)
C39 0.095(7) 0.129(9) 0.101(7) 0.010(6) 0.022(5) 0.026(7)
C40 0.062(4) 0.055(5) 0.076(6) -0.004(4) 0.007(4) 0.004(4)
C41 0.066(5) 0.065(5) 0.069(5) -0.010(4) 0.016(4) -0.007(4)
C42 0.088(6) 0.123(7) 0.103(7) -0.026(6) 0.058(5) -0.030(5)
C43 0.091(6) 0.133(8) 0.115(8) -0.023(7) 0.061(6) -0.027(6)
C44 0.135(8) 0.088(6) 0.087(7) -0.009(5) 0.050(6) 0.011(6)
C45 0.114(7) 0.075(6) 0.090(7) -0.023(5) 0.024(5) -0.012(5)
C46 0.073(5) 0.084(6) 0.090(6) -0.012(5) 0.030(4) -0.003(4)
C47 0.100(7) 0.067(5) 0.093(6) -0.004(4) 0.020(5) 0.019(5)
C48 0.106(8) 0.104(8) 0.106(7) 0.008(6) 0.027(6) 0.043(6)
C49 0.085(6) 0.063(5) 0.045(5) -0.006(4) 0.017(5) -0.010(4)
C50 0.081(6) 0.092(6) 0.076(6) 0.010(5) 0.030(5) -0.002(4)
C51 0.114(8) 0.112(7) 0.099(8) 0.004(6) 0.050(7) -0.006(6)
C52 0.151(10) 0.106(7) 0.068(8) -0.005(6) 0.039(8) -0.014(7)
C53 0.145(10) 0.098(7) 0.061(7) 0.000(5) 0.000(6) -0.011(6)
C54 0.089(6) 0.092(6) 0.073(7) 0.006(5) 0.003(5) 0.002(4)
C55 0.104(6) 0.077(6) 0.061(6) -0.001(5) 0.014(4) -0.009(4)
C56 0.119(7) 0.097(7) 0.061(6) 0.010(6) 0.007(5) -0.021(5)

_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
N1 C6 1.391(8) . ?
N1 C14 1.398(8) . ?
N1 C7 1.477(8) . ?
N2 C14 1.314(8) . ?
N2 C5 1.382(8) . ?
N3 C40 1.376(8) . ?
N3 C34 1.395(8) . ?
N3 C35 1.460(9) . ?
N4 C40 1.321(8) . ?
N4 C33 1.382(8) . ?
C1 C12 1.353(11) . ?
C1 C2 1.365(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.375(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.400(10) . ?
C3 H3 0.9300 . ?
C4 C13 1.386(9) . ?
C4 C5 1.460(9) . ?
C5 C6 1.373(9) . ?
C6 C23 1.510(9) . ?
C7 C8 1.491(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.363(10) . ?
C8 C21 1.377(11) . ?
C9 C10 1.400(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.324(17) . ?
C10 H10 0.9300 . ?
C11 C22 1.33(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(10) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.457(10) . ?
C15 C20 1.404(10) . ?
C15 C16 1.402(10) . ?
C16 C17 1.369(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.351(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.394(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(11) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.430(17) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.380(9) . ?
C23 C24 1.381(9) . ?
C24 C25 1.383(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.368(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.386(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.403(10) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C56 1.359(12) . ?
C29 C30 1.410(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.368(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.403(10) . ?
C31 H31 0.9300 . ?
C32 C55 1.395(10) . ?
C32 C33 1.479(10) . ?
C33 C34 1.381(9) . ?
C34 C41 1.514(10) . ?
C35 C36 1.505(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C47 1.382(10) . ?
C36 C37 1.404(10) . ?
C37 C38 1.356(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.343(12) . ?
C38 H38 0.9300 . ?
C39 C48 1.388(13) . ?
C39 H39 0.9300 . ?
C40 C49 1.503(10) . ?
C41 C42 1.365(10) . ?
C41 C46 1.369(10) . ?
C42 C43 1.413(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.370(12) . ?
C43 H43 0.9300 . ?
C44 C45 1.403(12) . ?
C44 H44 0.9300 . ?
C45 C46 1.363(10) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.360(12) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C54 1.363(10) . ?
C49 C50 1.384(10) . ?
C50 C51 1.375(11) . ?
C50 H50 0.9300 . ?
C51 C52 1.331(13) . ?
C51 H51 0.9300 . ?
C52 C53 1.398(14) . ?
C52 H52 0.9300 . ?
C53 C54 1.386(12) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.362(11) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?

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 N1 C14 107.1(5) . . ?
C6 N1 C7 125.2(5) . . ?
C14 N1 C7 127.0(6) . . ?
C14 N2 C5 107.1(5) . . ?
C40 N3 C34 106.7(6) . . ?
C40 N3 C35 128.0(7) . . ?
C34 N3 C35 125.2(6) . . ?
C40 N4 C33 105.8(6) . . ?
C12 C1 C2 119.5(8) . . ?
C12 C1 H1 120.2 . . ?
C2 C1 H1 120.2 . . ?
C1 C2 C3 120.2(8) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 121.4(7) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C13 C4 C3 116.5(7) . . ?
C13 C4 C5 121.3(7) . . ?
C3 C4 C5 122.2(7) . . ?
C6 C5 N2 110.3(6) . . ?
C6 C5 C4 129.3(7) . . ?
N2 C5 C4 120.4(6) . . ?
C5 C6 N1 105.5(6) . . ?
C5 C6 C23 132.9(7) . . ?
N1 C6 C23 121.6(6) . . ?
N1 C7 C8 113.5(5) . . ?
N1 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N1 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C21 118.0(8) . . ?
C9 C8 C7 121.5(7) . . ?
C21 C8 C7 120.4(7) . . ?
C8 C9 C10 120.7(10) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 121.1(13) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C22 120.3(14) . . ?
C10 C11 H11 119.8 . . ?
C22 C11 H11 119.9 . . ?
C1 C12 C13 121.2(7) . . ?
C1 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C4 121.2(7) . . ?
C12 C13 H13 119.4 . . ?
C4 C13 H13 119.4 . . ?
N2 C14 N1 110.1(6) . . ?
N2 C14 C15 123.2(6) . . ?
N1 C14 C15 126.7(7) . . ?
C20 C15 C16 117.5(7) . . ?
C20 C15 C14 122.9(7) . . ?
C16 C15 C14 119.5(7) . . ?
C17 C16 C15 121.1(8) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C16 120.8(8) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 119.9(9) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 120.2(9) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 120.2(8) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C8 C21 C22 119.5(11) . . ?
C8 C21 H21 120.3 . . ?
C22 C21 H21 120.2 . . ?
C11 C22 C21 120.3(13) . . ?
C11 C22 H22 119.8 . . ?
C21 C22 H22 120.0 . . ?
C28 C23 C24 119.7(6) . . ?
C28 C23 C6 118.2(6) . . ?
C24 C23 C6 122.0(6) . . ?
C23 C24 C25 120.1(7) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 121.1(7) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 119.2(7) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C28 120.3(8) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 119.6(7) . . ?
C23 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C56 C29 C30 119.7(8) . . ?
C56 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 119.6(8) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 120.7(7) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C55 C32 C31 117.9(7) . . ?
C55 C32 C33 123.2(7) . . ?
C31 C32 C33 118.8(7) . . ?
C34 C33 N4 110.4(6) . . ?
C34 C33 C32 128.5(7) . . ?
N4 C33 C32 121.1(6) . . ?
C33 C34 N3 105.3(6) . . ?
C33 C34 C41 134.4(7) . . ?
N3 C34 C41 120.2(6) . . ?
N3 C35 C36 113.0(5) . . ?
N3 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
N3 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C47 C36 C37 116.0(7) . . ?
C47 C36 C35 121.1(7) . . ?
C37 C36 C35 122.9(7) . . ?
C38 C37 C36 122.0(8) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C39 C38 C37 120.5(9) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C48 119.7(9) . . ?
C38 C39 H39 120.2 . . ?
C48 C39 H39 120.1 . . ?
N4 C40 N3 111.7(7) . . ?
N4 C40 C49 123.0(6) . . ?
N3 C40 C49 125.3(7) . . ?
C42 C41 C46 117.5(7) . . ?
C42 C41 C34 119.7(7) . . ?
C46 C41 C34 122.9(6) . . ?
C41 C42 C43 120.3(8) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 121.1(8) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C45 118.1(8) . . ?
C43 C44 H44 120.9 . . ?
C45 C44 H44 120.9 . . ?
C46 C45 C44 118.9(8) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C45 C46 C41 124.0(7) . . ?
C45 C46 H46 118.0 . . ?
C41 C46 H46 118.0 . . ?
C48 C47 C36 121.8(8) . . ?
C48 C47 H47 119.1 . . ?
C36 C47 H47 119.1 . . ?
C47 C48 C39 119.8(8) . . ?
C47 C48 H48 120.1 . . ?
C39 C48 H48 120.1 . . ?
C54 C49 C50 119.0(7) . . ?
C54 C49 C40 123.3(7) . . ?
C50 C49 C40 117.6(7) . . ?
C51 C50 C49 119.6(8) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C52 C51 C50 122.1(9) . . ?
C52 C51 H51 118.9 . . ?
C50 C51 H51 119.0 . . ?
C51 C52 C53 119.3(9) . . ?
C51 C52 H52 120.4 . . ?
C53 C52 H52 120.4 . . ?
C54 C53 C52 119.1(9) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.5 . . ?
C49 C54 C53 120.9(9) . . ?
C49 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C56 C55 C32 121.3(8) . . ?
C56 C55 H55 119.4 . . ?
C32 C55 H55 119.3 . . ?
C29 C56 C55 120.7(8) . . ?
C29 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        20.73
_diffrn_measured_fraction_theta_full 0.931
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.054
_atom_sites_special_details      
;
The structure was solved using Direct Methods (ShelXS). RE = 0.2, Nqual =  -1, Ralpha = 0.062
;
_database_code_depnum_ccdc_archive 'CCDC 964954'