# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2012


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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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 
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#  except for the purpose of generating routine backup copies 
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data_sys3
_database_code_depnum_ccdc_archive 'CCDC 848148'
#TrackingRef 'sys3.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H50 N4 O8'
_chemical_formula_weight         642.78

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c '

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

_cell_length_a                   22.369(5)
_cell_length_b                   8.740(5)
_cell_length_c                   8.395(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 94.859(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     1635.4(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4700
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.53

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             692
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9726
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5422
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         24.99
_reflns_number_total             2862
_reflns_number_gt                2689
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.1000P)^2^+0.0000P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2862
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.1398
_refine_ls_wR_factor_gt          0.1356
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_restrained_S_all      1.259
_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
O1 O 0.22532(3) 1.17255(9) 0.13496(10) 0.0189(2) Uani 1 1 d . . .
O4 O 0.20493(3) 0.70172(9) 0.36219(9) 0.0172(2) Uani 1 1 d . . .
O3 O 0.08026(3) 0.81035(9) 0.27321(9) 0.0177(2) Uani 1 1 d . . .
O2 O 0.11636(3) 1.12818(9) 0.27551(9) 0.0192(2) Uani 1 1 d . . .
N1 N 0.47917(4) 0.97468(11) 0.93795(11) 0.0158(3) Uani 1 1 d . . .
N2 N 0.32367(4) 0.96192(11) 0.25226(11) 0.0155(3) Uani 1 1 d . . .
C2 C 0.44302(5) 1.02511(13) 0.66529(13) 0.0141(3) Uani 1 1 d . . .
C4 C 0.40322(5) 1.10835(13) 0.40061(13) 0.0150(3) Uani 1 1 d . . .
H4 H 0.4029 1.1799 0.3185 0.018 Uiso 1 1 calc R . .
C13 C 0.05517(5) 0.92873(14) 0.36284(13) 0.0195(3) Uani 1 1 d . . .
H13A H 0.0783 0.9408 0.4651 0.023 Uiso 1 1 calc R . .
H13B H 0.0142 0.9032 0.3824 0.023 Uiso 1 1 calc R . .
C5 C 0.36441(4) 0.98177(13) 0.38509(12) 0.0144(3) Uani 1 1 d . . .
C17 C 0.28095(5) 0.83573(13) 0.24590(13) 0.0150(3) Uani 1 1 d . . .
H17A H 0.3026 0.7423 0.2749 0.018 Uiso 1 1 calc R . .
H17B H 0.2639 0.8244 0.1364 0.018 Uiso 1 1 calc R . .
C3 C 0.44204(5) 1.12778(12) 0.53738(13) 0.0150(3) Uani 1 1 d . . .
H3 H 0.4680 1.2111 0.5440 0.018 Uiso 1 1 calc R . .
C1 C 0.48215(4) 1.05405(12) 0.80985(13) 0.0145(3) Uani 1 1 d . . .
H1 H 0.5102 1.1325 0.8095 0.017 Uiso 1 1 calc R . .
C15 C 0.15664(5) 0.68904(14) 0.46265(13) 0.0179(3) Uani 1 1 d . . .
H15A H 0.1567 0.7777 0.5322 0.021 Uiso 1 1 calc R . .
H15B H 0.1626 0.5989 0.5295 0.021 Uiso 1 1 calc R . .
C8 C 0.32279(5) 1.06741(14) 0.11704(13) 0.0175(3) Uani 1 1 d . . .
H8A H 0.3058 1.0153 0.0217 0.021 Uiso 1 1 calc R . .
H8B H 0.3637 1.0951 0.0998 0.021 Uiso 1 1 calc R . .
C9 C 0.28718(5) 1.21233(14) 0.13992(14) 0.0193(3) Uani 1 1 d . . .
H9A H 0.3000 1.2590 0.2420 0.023 Uiso 1 1 calc R . .
H9B H 0.2936 1.2851 0.0558 0.023 Uiso 1 1 calc R . .
C14 C 0.09641(5) 0.67779(14) 0.36609(14) 0.0181(3) Uani 1 1 d . . .
H14A H 0.0971 0.5904 0.2950 0.022 Uiso 1 1 calc R . .
H14B H 0.0657 0.6591 0.4386 0.022 Uiso 1 1 calc R . .
C11 C 0.12484(5) 1.24507(14) 0.16302(14) 0.0224(3) Uani 1 1 d . . .
H11A H 0.0987 1.3309 0.1810 0.027 Uiso 1 1 calc R . .
H11B H 0.1146 1.2069 0.0556 0.027 Uiso 1 1 calc R . .
C12 C 0.05630(5) 1.07479(14) 0.26852(14) 0.0203(3) Uani 1 1 d . . .
H12A H 0.0414 1.0565 0.1583 0.024 Uiso 1 1 calc R . .
H12B H 0.0309 1.1509 0.3131 0.024 Uiso 1 1 calc R . .
C16 C 0.22976(5) 0.85243(13) 0.35353(13) 0.0148(3) Uani 1 1 d . . .
H16A H 0.2446 0.8883 0.4589 0.018 Uiso 1 1 calc R . .
H16B H 0.1999 0.9239 0.3079 0.018 Uiso 1 1 calc R . .
C6 C 0.36791(5) 0.87453(13) 0.51178(14) 0.0150(3) Uani 1 1 d . . .
H6 H 0.3442 0.7870 0.5028 0.018 Uiso 1 1 calc R . .
C7 C 0.40555(5) 0.89693(13) 0.64789(13) 0.0149(3) Uani 1 1 d . . .
H7 H 0.4061 0.8255 0.7301 0.018 Uiso 1 1 calc R . .
C10 C 0.18894(5) 1.29646(13) 0.17966(16) 0.0229(3) Uani 1 1 d . . .
H10A H 0.1941 1.3840 0.1111 0.027 Uiso 1 1 calc R . .
H10B H 0.2004 1.3263 0.2893 0.027 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
O1 0.0166(5) 0.0167(5) 0.0233(5) 0.0004(3) 0.0010(3) 0.0000(3)
O4 0.0171(4) 0.0165(5) 0.0185(5) -0.0010(3) 0.0033(3) -0.0032(3)
O3 0.0185(4) 0.0182(5) 0.0162(5) 0.0001(3) 0.0013(3) 0.0018(3)
O2 0.0157(4) 0.0200(5) 0.0216(5) 0.0030(3) 0.0002(3) -0.0002(3)
N1 0.0158(5) 0.0155(5) 0.0154(5) -0.0017(4) -0.0035(4) 0.0007(4)
N2 0.0151(5) 0.0176(5) 0.0131(5) 0.0017(4) -0.0018(4) -0.0023(4)
C2 0.0125(5) 0.0153(6) 0.0147(6) -0.0009(4) 0.0020(4) 0.0022(4)
C4 0.0159(6) 0.0147(6) 0.0145(6) 0.0027(4) 0.0024(4) 0.0014(4)
C13 0.0165(6) 0.0223(7) 0.0200(6) -0.0029(5) 0.0037(4) 0.0002(5)
C5 0.0125(5) 0.0164(6) 0.0142(6) -0.0028(4) 0.0008(4) 0.0026(4)
C17 0.0136(6) 0.0161(6) 0.0148(6) -0.0017(4) -0.0014(4) 0.0001(4)
C3 0.0128(5) 0.0132(6) 0.0192(6) -0.0023(4) 0.0027(4) -0.0010(4)
C1 0.0127(5) 0.0125(5) 0.0182(6) -0.0016(4) 0.0011(4) 0.0002(4)
C15 0.0175(6) 0.0212(6) 0.0150(6) 0.0029(4) 0.0014(5) -0.0023(4)
C8 0.0165(6) 0.0230(7) 0.0128(6) 0.0009(5) 0.0003(4) -0.0023(4)
C9 0.0182(6) 0.0207(7) 0.0188(6) 0.0036(5) -0.0003(5) -0.0044(5)
C14 0.0172(6) 0.0175(6) 0.0193(6) 0.0023(4) 0.0005(5) -0.0021(4)
C11 0.0230(6) 0.0163(7) 0.0275(7) 0.0054(5) 0.0004(5) 0.0054(5)
C12 0.0139(5) 0.0223(7) 0.0245(6) -0.0029(5) 0.0011(4) 0.0031(4)
C16 0.0142(5) 0.0143(6) 0.0154(6) -0.0002(4) -0.0008(4) -0.0007(4)
C6 0.0132(5) 0.0128(6) 0.0189(6) -0.0007(4) 0.0011(4) -0.0009(4)
C7 0.0157(5) 0.0141(6) 0.0152(6) 0.0022(4) 0.0023(4) 0.0023(4)
C10 0.0244(6) 0.0140(6) 0.0306(7) 0.0041(5) 0.0039(5) 0.0022(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
O1 C10 1.4240(15) . ?
O1 C9 1.4240(13) . ?
O4 C15 1.4299(14) . ?
O4 C16 1.4337(15) . ?
O3 C13 1.4224(14) . ?
O3 C14 1.4259(15) . ?
O2 C11 1.4148(15) . ?
O2 C12 1.4188(13) . ?
N1 C1 1.2862(16) . ?
N1 N1 1.4091(18) 3_677 ?
N2 C5 1.3899(14) . ?
N2 C17 1.4574(15) . ?
N2 C8 1.4613(16) . ?
C2 C3 1.3981(17) . ?
C2 C7 1.3993(16) . ?
C2 C1 1.4570(15) . ?
C4 C3 1.3901(16) . ?
C4 C5 1.4056(16) . ?
C4 H4 0.9300 . ?
C13 C12 1.5035(18) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C5 C6 1.4148(17) . ?
C17 C16 1.5244(15) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C3 H3 0.9300 . ?
C1 H1 0.9300 . ?
C15 C14 1.5156(15) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C8 C9 1.5171(17) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C11 C10 1.4976(16) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C6 C7 1.3747(17) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?

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
C10 O1 C9 112.48(9) . . ?
C15 O4 C16 114.61(9) . . ?
C13 O3 C14 113.26(9) . . ?
C11 O2 C12 112.95(8) . . ?
C1 N1 N1 111.77(12) . 3_677 ?
C5 N2 C17 120.48(9) . . ?
C5 N2 C8 120.62(9) . . ?
C17 N2 C8 118.91(9) . . ?
C3 C2 C7 117.61(10) . . ?
C3 C2 C1 119.83(11) . . ?
C7 C2 C1 122.56(10) . . ?
C3 C4 C5 120.70(10) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
O3 C13 C12 108.30(10) . . ?
O3 C13 H13A 110.0 . . ?
C12 C13 H13A 110.0 . . ?
O3 C13 H13B 110.0 . . ?
C12 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
N2 C5 C4 122.04(10) . . ?
N2 C5 C6 120.75(10) . . ?
C4 C5 C6 117.21(10) . . ?
N2 C17 C16 115.40(9) . . ?
N2 C17 H17A 108.4 . . ?
C16 C17 H17A 108.4 . . ?
N2 C17 H17B 108.4 . . ?
C16 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
C4 C3 C2 121.60(11) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
N1 C1 C2 122.19(10) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
O4 C15 C14 111.80(10) . . ?
O4 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
O4 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
N2 C8 C9 113.65(10) . . ?
N2 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N2 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
O1 C9 C8 108.17(9) . . ?
O1 C9 H9A 110.1 . . ?
C8 C9 H9A 110.1 . . ?
O1 C9 H9B 110.1 . . ?
C8 C9 H9B 110.1 . . ?
H9A C9 H9B 108.4 . . ?
O3 C14 C15 114.36(9) . . ?
O3 C14 H14A 108.7 . . ?
C15 C14 H14A 108.7 . . ?
O3 C14 H14B 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
O2 C11 C10 109.62(9) . . ?
O2 C11 H11A 109.7 . . ?
C10 C11 H11A 109.7 . . ?
O2 C11 H11B 109.7 . . ?
C10 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
O2 C12 C13 108.39(9) . . ?
O2 C12 H12A 110.0 . . ?
C13 C12 H12A 110.0 . . ?
O2 C12 H12B 110.0 . . ?
C13 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
O4 C16 C17 104.82(9) . . ?
O4 C16 H16A 110.8 . . ?
C17 C16 H16A 110.8 . . ?
O4 C16 H16B 110.8 . . ?
C17 C16 H16B 110.8 . . ?
H16A C16 H16B 108.9 . . ?
C7 C6 C5 121.43(11) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C2 121.34(10) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
O1 C10 C11 108.14(10) . . ?
O1 C10 H10A 110.1 . . ?
C11 C10 H10A 110.1 . . ?
O1 C10 H10B 110.1 . . ?
C11 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?

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
C14 O3 C13 C12 164.15(8) . . . . ?
C17 N2 C5 C4 -175.20(9) . . . . ?
C8 N2 C5 C4 4.56(16) . . . . ?
C17 N2 C5 C6 4.22(15) . . . . ?
C8 N2 C5 C6 -176.03(9) . . . . ?
C3 C4 C5 N2 177.78(10) . . . . ?
C3 C4 C5 C6 -1.66(15) . . . . ?
C5 N2 C17 C16 72.75(13) . . . . ?
C8 N2 C17 C16 -107.01(12) . . . . ?
C5 C4 C3 C2 -1.51(17) . . . . ?
C7 C2 C3 C4 3.19(16) . . . . ?
C1 C2 C3 C4 -176.78(10) . . . . ?
N1 N1 C1 C2 -179.19(10) 3_677 . . . ?
C3 C2 C1 N1 170.83(10) . . . . ?
C7 C2 C1 N1 -9.14(16) . . . . ?
C16 O4 C15 C14 104.30(10) . . . . ?
C5 N2 C8 C9 -83.11(12) . . . . ?
C17 N2 C8 C9 96.65(12) . . . . ?
C10 O1 C9 C8 170.95(9) . . . . ?
N2 C8 C9 O1 -69.33(11) . . . . ?
C13 O3 C14 C15 -81.74(12) . . . . ?
O4 C15 C14 O3 -64.09(13) . . . . ?
C12 O2 C11 C10 179.20(9) . . . . ?
C11 O2 C12 C13 166.80(9) . . . . ?
O3 C13 C12 O2 -73.72(11) . . . . ?
C15 O4 C16 C17 178.14(8) . . . . ?
N2 C17 C16 O4 -163.97(8) . . . . ?
N2 C5 C6 C7 -176.29(10) . . . . ?
C4 C5 C6 C7 3.15(15) . . . . ?
C5 C6 C7 C2 -1.49(16) . . . . ?
C3 C2 C7 C6 -1.70(16) . . . . ?
C1 C2 C7 C6 178.27(10) . . . . ?
C9 O1 C10 C11 177.37(9) . . . . ?
O2 C11 C10 O1 65.88(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.065




data_cc
_database_code_depnum_ccdc_archive 'CCDC 856816'
#TrackingRef 'cc.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H45 N6'
_chemical_formula_weight         525.75

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           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n '

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

_cell_length_a                   20.005(5)
_cell_length_b                   7.828(5)
_cell_length_c                   20.366(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 102.714(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3111(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4802
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      24.63

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1140
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9800
_exptl_absorpt_correction_T_max  0.9866
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21359
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.29
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5487
_reflns_number_gt                3584
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0780P)^2^+2.0204P] 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    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         5487
_refine_ls_number_parameters     379
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0533
_refine_ls_wR_factor_ref         0.1728
_refine_ls_wR_factor_gt          0.1378
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_restrained_S_all      0.862
_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
N5 N 0.64643(8) 0.5464(2) 0.01249(8) 0.0541(5) Uani 1 1 d . . .
C27 C 0.71276(9) 0.5514(2) 0.00429(9) 0.0455(5) Uani 1 1 d . . .
N6 N 0.96929(8) 0.4845(2) 0.01054(9) 0.0562(5) Uani 1 1 d . . .
C24 C 0.84952(9) 0.5578(3) -0.01378(10) 0.0492(5) Uani 1 1 d . . .
C26 C 0.76480(9) 0.4509(3) 0.04443(10) 0.0494(5) Uani 1 1 d . . .
H26 H 0.7543 0.3813 0.0778 0.059 Uiso 1 1 calc R . .
N3 N 0.51430(9) 1.0095(2) 0.15622(10) 0.0642(5) Uani 1 1 d . . .
C5 C 0.83645(11) 1.0443(3) 0.16120(12) 0.0608(6) Uani 1 1 d . A .
C28 C 0.73174(10) 0.6552(3) -0.04459(10) 0.0531(5) Uani 1 1 d . . .
H28 H 0.6990 0.7235 -0.0719 0.064 Uiso 1 1 calc R . .
C25 C 0.83079(10) 0.4546(3) 0.03499(10) 0.0503(5) Uani 1 1 d . . .
H25 H 0.8639 0.3863 0.0619 0.060 Uiso 1 1 calc R . .
C29 C 0.79822(10) 0.6574(3) -0.05275(10) 0.0540(5) Uani 1 1 d . . .
H29 H 0.8092 0.7282 -0.0855 0.065 Uiso 1 1 calc R . .
C23 C 0.91885(10) 0.5659(3) -0.02486(11) 0.0534(5) Uani 1 1 d . . .
H23 H 0.9268 0.6342 -0.0597 0.064 Uiso 1 1 calc R . .
C8 C 0.69632(10) 1.0579(3) 0.16755(11) 0.0539(5) Uani 1 1 d . . .
C16 C 0.25983(10) 0.9431(3) 0.15192(11) 0.0561(5) Uani 1 1 d . . .
N4 N 0.19440(9) 0.9437(3) 0.16294(10) 0.0754(6) Uani 1 1 d . . .
C13 C 0.39473(10) 0.9410(3) 0.12984(11) 0.0539(5) Uani 1 1 d . . .
C6 C 0.81313(11) 1.1564(3) 0.20485(11) 0.0614(6) Uani 1 1 d . . .
H6 H 0.8441 1.2293 0.2320 0.074 Uiso 1 1 calc R . .
N2 N 0.57667(9) 0.9824(2) 0.13638(10) 0.0655(5) Uani 1 1 d . . .
C9 C 0.71896(11) 0.9509(3) 0.12239(12) 0.0612(6) Uani 1 1 d . A .
H9 H 0.6873 0.8832 0.0935 0.073 Uiso 1 1 calc R . .
N1 N 0.90439(10) 1.0343(3) 0.15910(13) 0.0896(7) Uani 1 1 d . . .
C18 C 0.37897(11) 1.0283(3) 0.18397(11) 0.0592(6) Uani 1 1 d . . .
H18 H 0.4135 1.0871 0.2134 0.071 Uiso 1 1 calc R . .
C7 C 0.74542(11) 1.1608(3) 0.20842(11) 0.0605(6) Uani 1 1 d . . .
H7 H 0.7319 1.2344 0.2389 0.073 Uiso 1 1 calc R . .
C30 C 0.62512(10) 0.4340(3) 0.06105(10) 0.0545(5) Uani 1 1 d . . .
H30A H 0.6521 0.3299 0.0652 0.065 Uiso 1 1 calc R . .
H30B H 0.5774 0.4030 0.0444 0.065 Uiso 1 1 calc R . .
C11 C 0.62595(11) 1.0638(3) 0.17448(12) 0.0590(6) Uani 1 1 d . . .
H11 H 0.6158 1.1309 0.2087 0.071 Uiso 1 1 calc R . .
C12 C 0.46376(11) 0.9354(3) 0.11791(12) 0.0607(6) Uani 1 1 d . . .
H12 H 0.4713 0.8754 0.0808 0.073 Uiso 1 1 calc R . .
C32 C 0.59369(10) 0.6574(3) -0.02630(11) 0.0595(6) Uani 1 1 d . . .
H32A H 0.6143 0.7658 -0.0337 0.071 Uiso 1 1 calc R . .
H32B H 0.5595 0.6796 -0.0002 0.071 Uiso 1 1 calc R . .
C17 C 0.31354(11) 1.0298(3) 0.19506(11) 0.0596(6) Uani 1 1 d . . .
H17 H 0.3048 1.0893 0.2318 0.072 Uiso 1 1 calc R . .
C14 C 0.34130(11) 0.8563(3) 0.08741(11) 0.0612(6) Uani 1 1 d . . .
H14 H 0.3502 0.7976 0.0506 0.073 Uiso 1 1 calc R . .
C15 C 0.27566(11) 0.8556(3) 0.09768(11) 0.0602(6) Uani 1 1 d . . .
H15 H 0.2415 0.7961 0.0682 0.072 Uiso 1 1 calc R . .
C10 C 0.78664(11) 0.9424(3) 0.11928(12) 0.0656(6) Uani 1 1 d . . .
H10 H 0.7999 0.8679 0.0889 0.079 Uiso 1 1 calc R A .
C31 C 0.63327(13) 0.5145(3) 0.12965(12) 0.0705(7) Uani 1 1 d . . .
H31A H 0.6810 0.5346 0.1484 0.106 Uiso 1 1 calc R . .
H31B H 0.6151 0.4391 0.1586 0.106 Uiso 1 1 calc R . .
H31C H 0.6089 0.6209 0.1256 0.106 Uiso 1 1 calc R . .
C21 C 0.14041(12) 0.8373(3) 0.12305(13) 0.0731(7) Uani 1 1 d . . .
H21A H 0.1070 0.8122 0.1497 0.088 Uiso 1 1 calc R . .
H21B H 0.1604 0.7297 0.1134 0.088 Uiso 1 1 calc R . .
C33 C 0.55888(12) 0.5829(4) -0.09337(12) 0.0744(7) Uani 1 1 d . . .
H33A H 0.5924 0.5608 -0.1196 0.112 Uiso 1 1 calc R . .
H33B H 0.5255 0.6625 -0.1169 0.112 Uiso 1 1 calc R . .
H33C H 0.5365 0.4781 -0.0864 0.112 Uiso 1 1 calc R . .
C3 C 0.93058(13) 0.9028(4) 0.12091(14) 0.0814(8) Uani 1 1 d . A .
H3A H 0.9732 0.9425 0.1110 0.098 Uiso 1 1 calc R . .
H3B H 0.8981 0.8865 0.0784 0.098 Uiso 1 1 calc R . .
C22 C 0.10416(13) 0.9166(4) 0.05787(15) 0.0860(8) Uani 1 1 d . . .
H22A H 0.0828 1.0212 0.0669 0.129 Uiso 1 1 calc R . .
H22B H 0.0699 0.8393 0.0344 0.129 Uiso 1 1 calc R . .
H22C H 0.1367 0.9402 0.0307 0.129 Uiso 1 1 calc R . .
C4 C 0.94308(17) 0.7337(4) 0.15637(16) 0.1029(10) Uani 1 1 d . . .
H4A H 0.9736 0.7491 0.1994 0.154 Uiso 1 1 calc R A .
H4B H 0.9632 0.6560 0.1298 0.154 Uiso 1 1 calc R . .
H4C H 0.9004 0.6879 0.1626 0.154 Uiso 1 1 calc R . .
C50 C 0.9580(2) 1.1164(7) 0.2131(3) 0.0725(16) Uani 0.660(13) 1 d P A 1
H50A H 0.9981 1.0435 0.2241 0.087 Uiso 0.660(13) 1 calc PR A 1
H50B H 0.9403 1.1310 0.2535 0.087 Uiso 0.660(13) 1 calc PR A 1
C51 C 0.9773(3) 1.2860(9) 0.1895(3) 0.097(2) Uani 0.660(13) 1 d P A 1
H51A H 0.9914 1.2722 0.1477 0.146 Uiso 0.660(13) 1 calc PR A 1
H51B H 1.0144 1.3335 0.2226 0.146 Uiso 0.660(13) 1 calc PR A 1
H51C H 0.9386 1.3615 0.1830 0.146 Uiso 0.660(13) 1 calc PR A 1
C51' C 0.9902(8) 1.1267(14) 0.2436(7) 0.095(4) Uani 0.340(13) 1 d PU A 2
H51D H 0.9590 1.0983 0.2716 0.142 Uiso 0.340(13) 1 calc PR A 2
H51E H 1.0215 1.2132 0.2653 0.142 Uiso 0.340(13) 1 calc PR A 2
H51F H 1.0155 1.0266 0.2365 0.142 Uiso 0.340(13) 1 calc PR A 2
C50' C 0.9512(6) 1.1913(19) 0.1780(6) 0.083(4) Uani 0.340(13) 1 d P A 2
H50C H 0.9803 1.2109 0.1464 0.100 Uiso 0.340(13) 1 calc PR A 2
H50D H 0.9256 1.2941 0.1827 0.100 Uiso 0.340(13) 1 calc PR A 2
C20 C 0.1755(2) 1.0080(4) 0.27339(18) 0.1181(12) Uani 1 1 d . . .
H20A H 0.1478 0.9068 0.2698 0.177 Uiso 1 1 calc R . .
H20B H 0.1585 1.0911 0.3004 0.177 Uiso 1 1 calc R . .
H20C H 0.2221 0.9801 0.2941 0.177 Uiso 1 1 calc R . .
C2 C 0.17238(14) 1.0773(4) 0.20716(14) 0.0842(8) Uani 1 1 d . . .
H2C H 0.2022 1.1760 0.2104 0.101 Uiso 1 1 calc R . .
H2D H 0.1260 1.1139 0.1875 0.101 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
N5 0.0390(9) 0.0671(12) 0.0584(10) 0.0097(9) 0.0155(8) 0.0042(8)
C27 0.0377(10) 0.0496(11) 0.0495(11) -0.0026(9) 0.0102(8) 0.0000(8)
N6 0.0363(9) 0.0659(11) 0.0685(11) -0.0046(9) 0.0165(8) -0.0044(8)
C24 0.0379(10) 0.0551(12) 0.0548(12) -0.0046(10) 0.0105(9) -0.0043(9)
C26 0.0431(11) 0.0569(12) 0.0486(11) 0.0051(10) 0.0115(9) 0.0009(9)
N3 0.0489(11) 0.0635(12) 0.0823(13) 0.0020(10) 0.0189(10) 0.0037(9)
C5 0.0492(12) 0.0651(14) 0.0674(14) -0.0041(12) 0.0111(10) -0.0061(11)
C28 0.0423(11) 0.0584(13) 0.0574(12) 0.0108(10) 0.0087(9) 0.0029(9)
C25 0.0397(10) 0.0568(12) 0.0529(12) 0.0022(10) 0.0068(9) 0.0027(9)
C29 0.0461(11) 0.0600(13) 0.0574(12) 0.0084(10) 0.0147(9) -0.0049(10)
C23 0.0429(11) 0.0582(13) 0.0605(13) -0.0043(10) 0.0144(10) -0.0051(10)
C8 0.0491(12) 0.0529(12) 0.0585(13) 0.0087(10) 0.0091(10) 0.0026(10)
C16 0.0491(12) 0.0603(13) 0.0593(13) -0.0070(11) 0.0131(10) 0.0010(10)
N4 0.0534(11) 0.0967(16) 0.0811(14) -0.0339(12) 0.0255(10) -0.0091(11)
C13 0.0485(11) 0.0502(12) 0.0635(13) -0.0008(10) 0.0131(10) 0.0050(9)
C6 0.0539(13) 0.0645(14) 0.0614(13) -0.0047(11) 0.0027(10) -0.0071(11)
N2 0.0478(10) 0.0649(12) 0.0863(14) 0.0002(11) 0.0199(10) 0.0047(9)
C9 0.0510(12) 0.0613(14) 0.0693(14) -0.0071(12) 0.0090(10) -0.0077(10)
N1 0.0493(11) 0.1001(18) 0.1210(19) -0.0392(15) 0.0222(12) -0.0182(11)
C18 0.0497(12) 0.0592(14) 0.0651(14) -0.0071(11) 0.0045(10) -0.0018(10)
C7 0.0600(14) 0.0637(14) 0.0567(13) -0.0029(11) 0.0108(10) 0.0041(11)
C30 0.0434(11) 0.0605(13) 0.0629(13) 0.0019(11) 0.0192(9) -0.0020(10)
C11 0.0550(13) 0.0573(13) 0.0652(14) 0.0070(11) 0.0145(11) 0.0058(11)
C12 0.0547(13) 0.0516(13) 0.0785(15) -0.0032(11) 0.0202(11) 0.0051(10)
C32 0.0419(11) 0.0656(14) 0.0736(15) 0.0068(12) 0.0183(10) 0.0087(10)
C17 0.0575(13) 0.0639(14) 0.0580(13) -0.0125(11) 0.0138(10) 0.0003(11)
C14 0.0582(13) 0.0632(14) 0.0646(14) -0.0134(12) 0.0184(11) 0.0030(11)
C15 0.0503(12) 0.0662(14) 0.0633(13) -0.0185(12) 0.0105(10) -0.0022(10)
C10 0.0540(13) 0.0671(15) 0.0768(16) -0.0162(12) 0.0166(11) -0.0077(11)
C31 0.0800(16) 0.0727(16) 0.0648(15) -0.0013(13) 0.0288(12) 0.0050(13)
C21 0.0577(14) 0.0807(17) 0.0848(17) -0.0151(14) 0.0241(13) -0.0114(13)
C33 0.0537(13) 0.0848(18) 0.0796(17) 0.0077(14) 0.0036(12) 0.0043(12)
C3 0.0549(14) 0.111(2) 0.0833(18) -0.0152(17) 0.0256(13) -0.0094(15)
C22 0.0679(16) 0.0843(19) 0.101(2) -0.0106(16) 0.0084(15) -0.0068(14)
C4 0.106(2) 0.108(3) 0.095(2) -0.012(2) 0.0219(18) 0.008(2)
C50 0.044(3) 0.101(4) 0.067(3) -0.001(3) 0.001(2) -0.007(2)
C51 0.093(4) 0.098(4) 0.095(4) -0.005(3) 0.008(3) -0.044(3)
C51' 0.094(4) 0.095(4) 0.095(4) -0.0007(10) 0.0208(14) 0.0003(10)
C50' 0.069(7) 0.102(11) 0.076(7) 0.021(6) 0.012(5) 0.002(7)
C20 0.148(3) 0.101(2) 0.118(3) 0.013(2) 0.056(2) -0.014(2)
C2 0.0650(15) 0.101(2) 0.0897(19) 0.0043(17) 0.0244(14) -0.0093(15)

_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
N5 C27 1.374(2) . ?
N5 C32 1.458(3) . ?
N5 C30 1.456(3) . ?
C27 C28 1.401(3) . ?
C27 C26 1.413(3) . ?
N6 C23 1.274(3) . ?
N6 N6 1.409(3) 3_765 ?
C24 C29 1.390(3) . ?
C24 C25 1.394(3) . ?
C24 C23 1.455(3) . ?
C26 C25 1.376(3) . ?
C26 H26 0.9300 . ?
N3 C12 1.272(3) . ?
N3 N2 1.409(2) . ?
C5 N1 1.372(3) . ?
C5 C6 1.400(3) . ?
C5 C10 1.408(3) . ?
C28 C29 1.376(3) . ?
C28 H28 0.9300 . ?
C25 H25 0.9300 . ?
C29 H29 0.9300 . ?
C23 H23 0.9300 . ?
C8 C9 1.392(3) . ?
C8 C7 1.395(3) . ?
C8 C11 1.446(3) . ?
C16 N4 1.376(3) . ?
C16 C15 1.394(3) . ?
C16 C17 1.404(3) . ?
N4 C21 1.461(3) . ?
N4 C2 1.508(3) . ?
C13 C14 1.386(3) . ?
C13 C18 1.391(3) . ?
C13 C12 1.455(3) . ?
C6 C7 1.373(3) . ?
C6 H6 0.9300 . ?
N2 C11 1.282(3) . ?
C9 C10 1.371(3) . ?
C9 H9 0.9300 . ?
N1 C3 1.456(3) . ?
N1 C50 1.501(6) . ?
N1 C50' 1.542(16) . ?
C18 C17 1.376(3) . ?
C18 H18 0.9300 . ?
C7 H7 0.9300 . ?
C30 C31 1.508(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C32 C33 1.507(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C17 H17 0.9300 . ?
C14 C15 1.374(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C10 H10 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C21 C22 1.500(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C3 C4 1.502(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C50 C51 1.492(9) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51' C50' 1.481(19) . ?
C51' H51D 0.9600 . ?
C51' H51E 0.9600 . ?
C51' H51F 0.9600 . ?
C50' H50C 0.9700 . ?
C50' H50D 0.9700 . ?
C20 C2 1.442(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?

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 N5 C32 121.35(17) . . ?
C27 N5 C30 122.33(16) . . ?
C32 N5 C30 116.31(16) . . ?
N5 C27 C28 121.53(17) . . ?
N5 C27 C26 121.48(18) . . ?
C28 C27 C26 116.98(17) . . ?
C23 N6 N6 112.1(2) . 3_765 ?
C29 C24 C25 116.83(17) . . ?
C29 C24 C23 119.76(19) . . ?
C25 C24 C23 123.40(19) . . ?
C25 C26 C27 121.00(18) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C12 N3 N2 113.0(2) . . ?
N1 C5 C6 121.8(2) . . ?
N1 C5 C10 121.5(2) . . ?
C6 C5 C10 116.7(2) . . ?
C29 C28 C27 120.90(19) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C26 C25 C24 121.91(19) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C28 C29 C24 122.37(19) . . ?
C28 C29 H29 118.8 . . ?
C24 C29 H29 118.8 . . ?
N6 C23 C24 123.6(2) . . ?
N6 C23 H23 118.2 . . ?
C24 C23 H23 118.2 . . ?
C9 C8 C7 116.94(19) . . ?
C9 C8 C11 123.3(2) . . ?
C7 C8 C11 119.7(2) . . ?
N4 C16 C15 121.39(19) . . ?
N4 C16 C17 121.39(19) . . ?
C15 C16 C17 117.21(19) . . ?
C16 N4 C21 121.40(19) . . ?
C16 N4 C2 120.86(19) . . ?
C21 N4 C2 116.76(19) . . ?
C14 C13 C18 116.79(19) . . ?
C14 C13 C12 120.8(2) . . ?
C18 C13 C12 122.4(2) . . ?
C7 C6 C5 121.3(2) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C11 N2 N3 111.3(2) . . ?
C10 C9 C8 121.9(2) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C5 N1 C3 122.2(2) . . ?
C5 N1 C50 120.3(2) . . ?
C3 N1 C50 114.3(2) . . ?
C5 N1 C50' 119.9(4) . . ?
C3 N1 C50' 115.3(4) . . ?
C50 N1 C50' 34.8(4) . . ?
C17 C18 C13 121.6(2) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C6 C7 C8 121.8(2) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
N5 C30 C31 112.86(19) . . ?
N5 C30 H30A 109.0 . . ?
C31 C30 H30A 109.0 . . ?
N5 C30 H30B 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
N2 C11 C8 124.1(2) . . ?
N2 C11 H11 118.0 . . ?
C8 C11 H11 118.0 . . ?
N3 C12 C13 122.7(2) . . ?
N3 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
N5 C32 C33 113.30(19) . . ?
N5 C32 H32A 108.9 . . ?
C33 C32 H32A 108.9 . . ?
N5 C32 H32B 108.9 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C15 C14 C13 122.6(2) . . ?
C15 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
C14 C15 C16 120.7(2) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C9 C10 C5 121.2(2) . . ?
C9 C10 H10 119.4 . . ?
C5 C10 H10 119.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C21 C22 114.2(2) . . ?
N4 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
N4 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C3 C4 114.1(2) . . ?
N1 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
N1 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C50 C51 109.8(6) . . ?
N1 C50 H50A 109.7 . . ?
C51 C50 H50A 109.7 . . ?
N1 C50 H50B 109.7 . . ?
C51 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C50' C51' H51D 109.5 . . ?
C50' C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
C50' C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
C51' C50' N1 97.1(11) . . ?
C51' C50' H50C 112.3 . . ?
N1 C50' H50C 112.3 . . ?
C51' C50' H50D 112.3 . . ?
N1 C50' H50D 112.3 . . ?
H50C C50' H50D 109.9 . . ?
C2 C20 H20A 109.5 . . ?
C2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C20 C2 N4 109.9(3) . . ?
C20 C2 H2C 109.7 . . ?
N4 C2 H2C 109.7 . . ?
C20 C2 H2D 109.7 . . ?
N4 C2 H2D 109.7 . . ?
H2C C2 H2D 108.2 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.031