# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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:
#                         www.ccdc.cam.ac.uk
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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_140223a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H21 N5 O2'
_chemical_formula_weight         435.48

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'
O O 0.0106 0.0060 '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                   9.1187(9)
_cell_length_b                   10.8390(10)
_cell_length_c                   12.4287(11)
_cell_angle_alpha                66.3090(10)
_cell_angle_beta                 88.214(2)
_cell_angle_gamma                81.725(2)
_cell_volume                     1112.70(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    798
_cell_measurement_theta_min      2.8370
_cell_measurement_theta_max      22.0730

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             456
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9740
_exptl_absorpt_correction_T_max  0.9890
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD 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            6834
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0988
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3921
_reflns_number_gt                1971
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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 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)+(0.0286P)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     SHELXL
_refine_ls_extinction_coef       0.0095(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3921
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1339
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
N1 N 0.3813(2) 0.6967(2) 0.2408(2) 0.0413(7) Uani 1 1 d . . .
N2 N 0.5868(3) 0.7648(3) 0.1346(2) 0.0445(7) Uani 1 1 d . . .
N3 N 0.7602(3) 0.8636(3) 0.0049(2) 0.0696(10) Uani 1 1 d . . .
H3A H 0.8382 0.9025 -0.0168 0.083 Uiso 1 1 calc R . .
H3B H 0.7120 0.8453 -0.0439 0.083 Uiso 1 1 calc R . .
N4 N 1.0139(3) 0.9674(3) 0.1569(3) 0.0745(10) Uani 1 1 d . . .
N5 N 0.4269(3) 1.0751(3) 0.2238(3) 0.0646(9) Uani 1 1 d . . .
O1 O 0.1722(3) 0.6325(3) 0.3370(2) 0.0856(9) Uani 1 1 d . . .
O2 O 0.3360(2) 0.5228(2) 0.5801(2) 0.0711(8) Uani 1 1 d . . .
C1 C 0.2820(4) 0.6848(3) 0.3315(3) 0.0498(9) Uani 1 1 d . . .
C2 C 0.3170(3) 0.7377(3) 0.4225(3) 0.0415(8) Uani 1 1 d . . .
H2 H 0.2597 0.8280 0.4030 0.050 Uiso 1 1 calc R . .
C3 C 0.4816(3) 0.7462(3) 0.4312(3) 0.0393(8) Uani 1 1 d . . .
H3 H 0.5333 0.6525 0.4642 0.047 Uiso 1 1 calc R . .
C4 C 0.5446(3) 0.8176(3) 0.3099(2) 0.0346(7) Uani 1 1 d . . .
C5 C 0.5090(3) 0.7583(3) 0.2233(3) 0.0387(8) Uani 1 1 d . . .
C6 C 0.7136(3) 0.8315(3) 0.1151(3) 0.0461(9) Uani 1 1 d . . .
C7 C 0.7777(3) 0.8540(3) 0.2017(3) 0.0412(8) Uani 1 1 d . . .
C8 C 0.7145(3) 0.8041(3) 0.3221(3) 0.0405(8) Uani 1 1 d . . .
H8 H 0.7518 0.7067 0.3613 0.049 Uiso 1 1 calc R . .
C9 C 0.7548(3) 0.8710(3) 0.4018(3) 0.0500(9) Uani 1 1 d . . .
H9A H 0.7206 0.9681 0.3652 0.060 Uiso 1 1 calc R . .
H9B H 0.8618 0.8581 0.4122 0.060 Uiso 1 1 calc R . .
C10 C 0.6850(3) 0.8104(4) 0.5216(3) 0.0554(10) Uani 1 1 d . . .
H10A H 0.7042 0.8610 0.5674 0.066 Uiso 1 1 calc R . .
H10B H 0.7315 0.7170 0.5631 0.066 Uiso 1 1 calc R . .
C11 C 0.5175(3) 0.8128(3) 0.5126(3) 0.0461(8) Uani 1 1 d . . .
H11A H 0.4805 0.7647 0.5901 0.055 Uiso 1 1 calc R . .
H11B H 0.4686 0.9062 0.4826 0.055 Uiso 1 1 calc R . .
C12 C 0.3463(3) 0.6411(3) 0.1567(3) 0.0415(8) Uani 1 1 d . . .
C13 C 0.4017(3) 0.5101(3) 0.1762(3) 0.0542(9) Uani 1 1 d . . .
H13 H 0.4622 0.4569 0.2421 0.065 Uiso 1 1 calc R . .
C14 C 0.3678(4) 0.4564(4) 0.0978(4) 0.0676(11) Uani 1 1 d . . .
H14 H 0.4051 0.3669 0.1110 0.081 Uiso 1 1 calc R . .
C15 C 0.2796(4) 0.5352(5) 0.0012(4) 0.0791(13) Uani 1 1 d . . .
H15 H 0.2566 0.4994 -0.0518 0.095 Uiso 1 1 calc R . .
C16 C 0.2250(4) 0.6665(5) -0.0180(4) 0.0862(14) Uani 1 1 d . . .
H16 H 0.1651 0.7199 -0.0842 0.103 Uiso 1 1 calc R . .
C17 C 0.2580(4) 0.7207(4) 0.0604(3) 0.0670(11) Uani 1 1 d . . .
H17 H 0.2205 0.8101 0.0475 0.080 Uiso 1 1 calc R . .
C18 C 0.2683(3) 0.6389(3) 0.5406(3) 0.0466(9) Uani 1 1 d . . .
C19 C 0.1498(3) 0.6774(3) 0.6085(3) 0.0412(8) Uani 1 1 d . . .
C20 C 0.1103(3) 0.8099(3) 0.5982(3) 0.0496(9) Uani 1 1 d . . .
H20 H 0.1527 0.8801 0.5412 0.059 Uiso 1 1 calc R . .
C21 C 0.0078(3) 0.8379(4) 0.6725(3) 0.0596(10) Uani 1 1 d . . .
H21 H -0.0158 0.9265 0.6674 0.071 Uiso 1 1 calc R . .
C22 C -0.0591(4) 0.7356(5) 0.7536(3) 0.0667(12) Uani 1 1 d . . .
H22 H -0.1288 0.7552 0.8029 0.080 Uiso 1 1 calc R . .
C23 C -0.0241(4) 0.6044(4) 0.7626(3) 0.0698(12) Uani 1 1 d . . .
H23 H -0.0713 0.5356 0.8166 0.084 Uiso 1 1 calc R . .
C24 C 0.0812(3) 0.5753(4) 0.6915(3) 0.0605(10) Uani 1 1 d . . .
H24 H 0.1068 0.4859 0.6990 0.073 Uiso 1 1 calc R . .
C25 C 0.9090(4) 0.9150(4) 0.1787(3) 0.0487(9) Uani 1 1 d . . .
C26 C 0.4797(3) 0.9638(4) 0.2587(3) 0.0429(8) 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
N1 C5 1.393(3) . ?
N1 C1 1.401(4) . ?
N1 C12 1.463(4) . ?
N2 C5 1.276(3) . ?
N2 C6 1.415(4) . ?
N3 C6 1.342(4) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N4 C25 1.153(4) . ?
N5 C26 1.140(4) . ?
O1 C1 1.206(3) . ?
O2 C18 1.226(3) . ?
C1 C2 1.519(4) . ?
C2 C3 1.527(4) . ?
C2 C18 1.527(4) . ?
C2 H2 0.9800 . ?
C3 C11 1.526(4) . ?
C3 C4 1.530(4) . ?
C3 H3 0.9800 . ?
C4 C26 1.487(4) . ?
C4 C5 1.520(4) . ?
C4 C8 1.541(4) . ?
C6 C7 1.360(4) . ?
C7 C25 1.416(4) . ?
C7 C8 1.500(4) . ?
C8 C9 1.524(4) . ?
C8 H8 0.9800 . ?
C9 C10 1.526(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.530(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.362(4) . ?
C12 C17 1.362(4) . ?
C13 C14 1.381(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.363(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.364(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.466(4) . ?
C19 C20 1.384(4) . ?
C19 C24 1.386(4) . ?
C20 C21 1.381(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.370(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.371(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(4) . ?
C23 H23 0.9300 . ?
C24 H24 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
C5 N1 C1 125.5(3) . . ?
C5 N1 C12 117.6(3) . . ?
C1 N1 C12 116.9(2) . . ?
C5 N2 C6 118.1(3) . . ?
C6 N3 H3A 120.0 . . ?
C6 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
O1 C1 N1 120.3(3) . . ?
O1 C1 C2 121.3(3) . . ?
N1 C1 C2 118.4(3) . . ?
C1 C2 C3 112.9(3) . . ?
C1 C2 C18 106.8(3) . . ?
C3 C2 C18 109.2(2) . . ?
C1 C2 H2 109.3 . . ?
C3 C2 H2 109.3 . . ?
C18 C2 H2 109.3 . . ?
C11 C3 C2 113.9(3) . . ?
C11 C3 C4 110.1(2) . . ?
C2 C3 C4 111.5(2) . . ?
C11 C3 H3 107.0 . . ?
C2 C3 H3 107.0 . . ?
C4 C3 H3 107.0 . . ?
C26 C4 C5 106.9(2) . . ?
C26 C4 C3 109.8(3) . . ?
C5 C4 C3 112.8(2) . . ?
C26 C4 C8 109.9(2) . . ?
C5 C4 C8 108.4(2) . . ?
C3 C4 C8 109.2(2) . . ?
N2 C5 N1 118.4(3) . . ?
N2 C5 C4 124.0(3) . . ?
N1 C5 C4 117.6(3) . . ?
N3 C6 C7 126.7(3) . . ?
N3 C6 N2 111.4(3) . . ?
C7 C6 N2 121.9(3) . . ?
C6 C7 C25 119.3(3) . . ?
C6 C7 C8 119.2(3) . . ?
C25 C7 C8 121.3(3) . . ?
C7 C8 C9 116.2(3) . . ?
C7 C8 C4 108.8(2) . . ?
C9 C8 C4 110.0(3) . . ?
C7 C8 H8 107.1 . . ?
C9 C8 H8 107.1 . . ?
C4 C8 H8 107.1 . . ?
C8 C9 C10 111.0(3) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 112.9(2) . . ?
C9 C10 H10A 109.0 . . ?
C11 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
C11 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
C3 C11 C10 110.6(3) . . ?
C3 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C17 120.9(3) . . ?
C13 C12 N1 119.5(3) . . ?
C17 C12 N1 119.6(3) . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.5(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 119.0(4) . . ?
C12 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
O2 C18 C19 119.7(3) . . ?
O2 C18 C2 116.9(3) . . ?
C19 C18 C2 123.4(3) . . ?
C20 C19 C24 118.8(3) . . ?
C20 C19 C18 122.7(3) . . ?
C24 C19 C18 118.3(3) . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C19 120.9(4) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
N4 C25 C7 178.0(4) . . ?
N5 C26 C4 177.1(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
C5 N1 C1 O1 178.0(3) . . . . ?
C12 N1 C1 O1 -1.1(5) . . . . ?
C5 N1 C1 C2 -2.6(5) . . . . ?
C12 N1 C1 C2 178.3(3) . . . . ?
O1 C1 C2 C3 156.8(3) . . . . ?
N1 C1 C2 C3 -22.5(4) . . . . ?
O1 C1 C2 C18 36.7(4) . . . . ?
N1 C1 C2 C18 -142.6(3) . . . . ?
C1 C2 C3 C11 173.9(3) . . . . ?
C18 C2 C3 C11 -67.4(3) . . . . ?
C1 C2 C3 C4 48.6(3) . . . . ?
C18 C2 C3 C4 167.2(3) . . . . ?
C11 C3 C4 C26 -59.5(3) . . . . ?
C2 C3 C4 C26 68.0(3) . . . . ?
C11 C3 C4 C5 -178.5(2) . . . . ?
C2 C3 C4 C5 -51.0(3) . . . . ?
C11 C3 C4 C8 61.0(3) . . . . ?
C2 C3 C4 C8 -171.5(2) . . . . ?
C6 N2 C5 N1 177.9(3) . . . . ?
C6 N2 C5 C4 -0.3(4) . . . . ?
C1 N1 C5 N2 -178.1(3) . . . . ?
C12 N1 C5 N2 1.0(4) . . . . ?
C1 N1 C5 C4 0.2(4) . . . . ?
C12 N1 C5 C4 179.3(2) . . . . ?
C26 C4 C5 N2 84.6(3) . . . . ?
C3 C4 C5 N2 -154.7(3) . . . . ?
C8 C4 C5 N2 -33.7(4) . . . . ?
C26 C4 C5 N1 -93.6(3) . . . . ?
C3 C4 C5 N1 27.1(4) . . . . ?
C8 C4 C5 N1 148.0(2) . . . . ?
C5 N2 C6 N3 -162.9(3) . . . . ?
C5 N2 C6 C7 18.8(5) . . . . ?
N3 C6 C7 C25 -1.3(5) . . . . ?
N2 C6 C7 C25 176.7(3) . . . . ?
N3 C6 C7 C8 -176.7(3) . . . . ?
N2 C6 C7 C8 1.3(5) . . . . ?
C6 C7 C8 C9 -160.2(3) . . . . ?
C25 C7 C8 C9 24.5(4) . . . . ?
C6 C7 C8 C4 -35.3(4) . . . . ?
C25 C7 C8 C4 149.4(3) . . . . ?
C26 C4 C8 C7 -68.6(3) . . . . ?
C5 C4 C8 C7 47.8(3) . . . . ?
C3 C4 C8 C7 170.9(2) . . . . ?
C26 C4 C8 C9 59.8(3) . . . . ?
C5 C4 C8 C9 176.2(2) . . . . ?
C3 C4 C8 C9 -60.7(3) . . . . ?
C7 C8 C9 C10 -179.5(3) . . . . ?
C4 C8 C9 C10 56.3(3) . . . . ?
C8 C9 C10 C11 -53.0(4) . . . . ?
C2 C3 C11 C10 176.9(2) . . . . ?
C4 C3 C11 C10 -57.0(3) . . . . ?
C9 C10 C11 C3 53.2(4) . . . . ?
C5 N1 C12 C13 89.1(4) . . . . ?
C1 N1 C12 C13 -91.8(4) . . . . ?
C5 N1 C12 C17 -91.4(4) . . . . ?
C1 N1 C12 C17 87.8(4) . . . . ?
C17 C12 C13 C14 -0.3(5) . . . . ?
N1 C12 C13 C14 179.3(3) . . . . ?
C12 C13 C14 C15 0.3(5) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C14 C15 C16 C17 -0.2(7) . . . . ?
C13 C12 C17 C16 0.0(5) . . . . ?
N1 C12 C17 C16 -179.5(3) . . . . ?
C15 C16 C17 C12 0.2(6) . . . . ?
C1 C2 C18 O2 65.8(4) . . . . ?
C3 C2 C18 O2 -56.6(4) . . . . ?
C1 C2 C18 C19 -116.0(3) . . . . ?
C3 C2 C18 C19 121.6(3) . . . . ?
O2 C18 C19 C20 153.0(3) . . . . ?
C2 C18 C19 C20 -25.2(4) . . . . ?
O2 C18 C19 C24 -23.0(5) . . . . ?
C2 C18 C19 C24 158.9(3) . . . . ?
C24 C19 C20 C21 2.2(5) . . . . ?
C18 C19 C20 C21 -173.7(3) . . . . ?
C19 C20 C21 C22 -2.4(5) . . . . ?
C20 C21 C22 C23 0.6(5) . . . . ?
C21 C22 C23 C24 1.4(5) . . . . ?
C22 C23 C24 C19 -1.7(5) . . . . ?
C20 C19 C24 C23 -0.1(5) . . . . ?
C18 C19 C24 C23 175.9(3) . . . . ?
C6 C7 C25 N4 46(12) . . . . ?
C8 C7 C25 N4 -139(12) . . . . ?
C5 C4 C26 N5 126(7) . . . . ?
C3 C4 C26 N5 4(7) . . . . ?
C8 C4 C26 N5 -116(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.042
_database_code_depnum_ccdc_archive 'CCDC 1017170'
#######################################################################
#
#                 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_140223b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H23 N5 O2'
_chemical_formula_weight         449.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   8.5318(10)
_cell_length_b                   10.724(2)
_cell_length_c                   13.1003(18)
_cell_angle_alpha                74.306(14)
_cell_angle_beta                 87.632(10)
_cell_angle_gamma                81.193(12)
_cell_volume                     1140.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    759
_cell_measurement_theta_min      6.2900
_cell_measurement_theta_max      68.3130

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             472
_exptl_absorpt_coefficient_mu    0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9283
_exptl_absorpt_correction_T_max  0.9535
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            6977
_diffrn_reflns_av_R_equivalents  0.1181
_diffrn_reflns_av_sigmaI/netI    0.2100
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.50
_diffrn_reflns_theta_max         66.04
_reflns_number_total             3859
_reflns_number_gt                1291
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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 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)+(0.0032P)²+2.8016P] 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     SHELXL
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3859
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2516
_refine_ls_R_factor_gt           0.1399
_refine_ls_wR_factor_ref         0.2855
_refine_ls_wR_factor_gt          0.2392
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_restrained_S_all      1.190
_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
N1 N 0.6439(8) 1.3013(7) 0.7859(5) 0.0485(19) Uani 1 1 d . . .
N2 N 0.4339(9) 1.2292(8) 0.8887(5) 0.059(2) Uani 1 1 d . . .
N3 N 0.2636(10) 1.1224(9) 1.0071(6) 0.086(3) Uani 1 1 d . . .
H3A H 0.1839 1.0810 1.0263 0.103 Uiso 1 1 calc R . .
H3B H 0.3181 1.1398 1.0540 0.103 Uiso 1 1 calc R . .
N4 N -0.0126(10) 1.0167(9) 0.8576(7) 0.083(3) Uani 1 1 d . . .
N5 N 0.5858(11) 0.9300(9) 0.7647(7) 0.080(3) Uani 1 1 d . . .
O1 O 0.8801(8) 1.3367(7) 0.7055(5) 0.071(2) Uani 1 1 d . . .
O2 O 0.7044(9) 1.4669(7) 0.5000(5) 0.075(2) Uani 1 1 d . . .
C1 C 0.7567(12) 1.2973(9) 0.7036(7) 0.057(3) Uani 1 1 d . . .
C2 C 0.7095(10) 1.2523(9) 0.6108(6) 0.050(2) Uani 1 1 d . . .
H2 H 0.7681 1.1655 0.6132 0.060 Uiso 1 1 calc R . .
C3 C 0.5311(10) 1.2498(9) 0.6062(6) 0.049(2) Uani 1 1 d . . .
H3 H 0.4778 1.3406 0.5899 0.059 Uiso 1 1 calc R . .
C4 C 0.4723(10) 1.1777(9) 0.7150(6) 0.045(2) Uani 1 1 d . . .
C5 C 0.5140(10) 1.2358(8) 0.8028(7) 0.048(2) Uani 1 1 d . . .
C6 C 0.3029(11) 1.1600(10) 0.9038(7) 0.058(3) Uani 1 1 d . . .
C7 C 0.2269(11) 1.1387(9) 0.8222(7) 0.053(2) Uani 1 1 d . . .
C8 C 0.2875(11) 1.1929(9) 0.7101(7) 0.059(3) Uani 1 1 d . . .
H8 H 0.2471 1.2868 0.6878 0.071 Uiso 1 1 calc R . .
C9 C 0.2374(12) 1.1315(10) 0.6270(7) 0.066(3) Uani 1 1 d . . .
H9A H 0.1226 1.1427 0.6239 0.079 Uiso 1 1 calc R . .
H9B H 0.2762 1.0383 0.6471 0.079 Uiso 1 1 calc R . .
C10 C 0.3022(11) 1.1938(11) 0.5183(7) 0.068(3) Uani 1 1 d . . .
H10A H 0.2522 1.2842 0.4941 0.082 Uiso 1 1 calc R . .
H10B H 0.2761 1.1480 0.4682 0.082 Uiso 1 1 calc R . .
C11 C 0.4829(11) 1.1891(10) 0.5209(7) 0.060(3) Uani 1 1 d . . .
H11A H 0.5338 1.0988 0.5353 0.072 Uiso 1 1 calc R . .
H11B H 0.5189 1.2363 0.4521 0.072 Uiso 1 1 calc R . .
C12 C 0.6815(12) 1.3645(11) 0.8662(8) 0.059(3) Uani 1 1 d . . .
C13 C 0.6212(14) 1.4937(12) 0.8530(8) 0.072(3) Uani 1 1 d . . .
C14 C 0.6598(15) 1.5560(13) 0.9275(10) 0.087(4) Uani 1 1 d . . .
H14 H 0.6200 1.6436 0.9208 0.104 Uiso 1 1 calc R . .
C15 C 0.7555(16) 1.4875(16) 1.0093(12) 0.098(5) Uani 1 1 d . . .
H15 H 0.7816 1.5297 1.0582 0.118 Uiso 1 1 calc R . .
C16 C 0.8162(16) 1.3573(16) 1.0233(10) 0.107(5) Uani 1 1 d . . .
H16 H 0.8821 1.3130 1.0805 0.128 Uiso 1 1 calc R . .
C17 C 0.7781(13) 1.2931(13) 0.9511(9) 0.088(4) Uani 1 1 d . . .
H17 H 0.8161 1.2049 0.9593 0.106 Uiso 1 1 calc R . .
C18 C 0.5190(16) 1.5672(11) 0.7624(9) 0.106(5) Uani 1 1 d . . .
H18A H 0.5738 1.5636 0.6976 0.160 Uiso 1 1 calc R . .
H18B H 0.4930 1.6568 0.7645 0.160 Uiso 1 1 calc R . .
H18C H 0.4233 1.5293 0.7660 0.160 Uiso 1 1 calc R . .
C19 C 0.7567(11) 1.3531(10) 0.5119(7) 0.055(3) Uani 1 1 d . . .
C20 C 0.8665(11) 1.3124(9) 0.4304(7) 0.055(3) Uani 1 1 d . . .
C21 C 0.9341(12) 1.4091(10) 0.3569(7) 0.068(3) Uani 1 1 d . . .
H21 H 0.9155 1.4950 0.3618 0.081 Uiso 1 1 calc R . .
C22 C 1.0294(13) 1.3779(12) 0.2759(8) 0.077(3) Uani 1 1 d . . .
H22 H 1.0751 1.4428 0.2273 0.092 Uiso 1 1 calc R . .
C23 C 1.0556(12) 1.2530(12) 0.2678(8) 0.072(3) Uani 1 1 d . . .
H23 H 1.1191 1.2328 0.2133 0.086 Uiso 1 1 calc R . .
C24 C 0.9888(12) 1.1555(11) 0.3395(8) 0.070(3) Uani 1 1 d . . .
H24 H 1.0060 1.0704 0.3326 0.084 Uiso 1 1 calc R . .
C25 C 0.8960(12) 1.1845(10) 0.4220(7) 0.065(3) Uani 1 1 d . . .
H25 H 0.8537 1.1184 0.4715 0.078 Uiso 1 1 calc R . .
C26 C 0.0935(12) 1.0733(10) 0.8408(7) 0.062(3) Uani 1 1 d . . .
C27 C 0.5403(12) 1.0361(10) 0.7435(7) 0.058(3) 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
N1 C5 1.380(9) . ?
N1 C1 1.420(10) . ?
N1 C12 1.467(11) . ?
N2 C5 1.283(10) . ?
N2 C6 1.412(10) . ?
N3 C6 1.348(10) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N4 C26 1.147(11) . ?
N5 C27 1.107(12) . ?
O1 C1 1.197(10) . ?
O2 C19 1.204(11) . ?
C1 C2 1.513(12) . ?
C2 C19 1.530(11) . ?
C2 C3 1.531(11) . ?
C2 H2 0.9800 . ?
C3 C4 1.531(10) . ?
C3 C11 1.535(11) . ?
C3 H3 0.9800 . ?
C4 C27 1.491(13) . ?
C4 C5 1.526(11) . ?
C4 C8 1.562(12) . ?
C6 C7 1.361(12) . ?
C7 C26 1.406(12) . ?
C7 C8 1.526(11) . ?
C8 C9 1.521(11) . ?
C8 H8 0.9800 . ?
C9 C10 1.522(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.536(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.368(14) . ?
C12 C17 1.387(14) . ?
C13 C14 1.398(14) . ?
C13 C18 1.470(14) . ?
C14 C15 1.348(16) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(17) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(15) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.501(12) . ?
C20 C25 1.389(13) . ?
C20 C21 1.390(11) . ?
C21 C22 1.391(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.356(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(12) . ?
C24 H24 0.9300 . ?
C25 H25 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
C5 N1 C1 124.5(7) . . ?
C5 N1 C12 118.1(7) . . ?
C1 N1 C12 116.8(7) . . ?
C5 N2 C6 117.6(8) . . ?
C6 N3 H3A 120.0 . . ?
C6 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
O1 C1 N1 120.2(9) . . ?
O1 C1 C2 121.9(8) . . ?
N1 C1 C2 117.7(8) . . ?
C1 C2 C19 105.3(7) . . ?
C1 C2 C3 113.0(7) . . ?
C19 C2 C3 108.6(7) . . ?
C1 C2 H2 109.9 . . ?
C19 C2 H2 109.9 . . ?
C3 C2 H2 109.9 . . ?
C2 C3 C4 109.8(7) . . ?
C2 C3 C11 113.9(7) . . ?
C4 C3 C11 110.0(7) . . ?
C2 C3 H3 107.6 . . ?
C4 C3 H3 107.6 . . ?
C11 C3 H3 107.6 . . ?
C27 C4 C5 108.3(7) . . ?
C27 C4 C3 111.3(8) . . ?
C5 C4 C3 112.3(7) . . ?
C27 C4 C8 109.8(7) . . ?
C5 C4 C8 107.3(7) . . ?
C3 C4 C8 107.8(7) . . ?
N2 C5 N1 119.3(8) . . ?
N2 C5 C4 123.9(7) . . ?
N1 C5 C4 116.8(7) . . ?
N3 C6 C7 125.9(8) . . ?
N3 C6 N2 111.3(8) . . ?
C7 C6 N2 122.8(8) . . ?
C6 C7 C26 120.7(9) . . ?
C6 C7 C8 117.7(8) . . ?
C26 C7 C8 121.5(8) . . ?
C9 C8 C7 115.5(7) . . ?
C9 C8 C4 110.2(8) . . ?
C7 C8 C4 107.9(7) . . ?
C9 C8 H8 107.7 . . ?
C7 C8 H8 107.7 . . ?
C4 C8 H8 107.7 . . ?
C8 C9 C10 111.1(8) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 111.5(8) . . ?
C9 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C3 C11 C10 111.2(8) . . ?
C3 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
C3 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C17 122.5(11) . . ?
C13 C12 N1 118.1(10) . . ?
C17 C12 N1 119.4(10) . . ?
C12 C13 C14 118.6(12) . . ?
C12 C13 C18 121.5(11) . . ?
C14 C13 C18 120.0(12) . . ?
C15 C14 C13 119.1(14) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 122.6(14) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C17 119.3(14) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C12 117.9(13) . . ?
C16 C17 H17 121.1 . . ?
C12 C17 H17 121.1 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 C20 119.8(8) . . ?
O2 C19 C2 118.9(9) . . ?
C20 C19 C2 121.2(9) . . ?
C25 C20 C21 119.0(9) . . ?
C25 C20 C19 122.9(8) . . ?
C21 C20 C19 118.0(9) . . ?
C20 C21 C22 120.3(10) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 120.1(10) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.6(10) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 120.0(10) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C20 120.0(9) . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
N4 C26 C7 178.1(13) . . ?
N5 C27 C4 177.7(11) . . ?

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
C5 N1 C1 O1 -166.4(9) . . . . ?
C12 N1 C1 O1 4.7(14) . . . . ?
C5 N1 C1 C2 18.4(13) . . . . ?
C12 N1 C1 C2 -170.5(8) . . . . ?
O1 C1 C2 C19 -42.4(12) . . . . ?
N1 C1 C2 C19 132.7(8) . . . . ?
O1 C1 C2 C3 -160.8(9) . . . . ?
N1 C1 C2 C3 14.3(12) . . . . ?
C1 C2 C3 C4 -49.2(10) . . . . ?
C19 C2 C3 C4 -165.6(7) . . . . ?
C1 C2 C3 C11 -173.1(8) . . . . ?
C19 C2 C3 C11 70.5(10) . . . . ?
C2 C3 C4 C27 -66.6(9) . . . . ?
C11 C3 C4 C27 59.6(10) . . . . ?
C2 C3 C4 C5 55.0(10) . . . . ?
C11 C3 C4 C5 -178.8(8) . . . . ?
C2 C3 C4 C8 173.0(7) . . . . ?
C11 C3 C4 C8 -60.8(10) . . . . ?
C6 N2 C5 N1 -179.3(8) . . . . ?
C6 N2 C5 C4 2.3(14) . . . . ?
C1 N1 C5 N2 169.1(9) . . . . ?
C12 N1 C5 N2 -1.9(13) . . . . ?
C1 N1 C5 C4 -12.3(13) . . . . ?
C12 N1 C5 C4 176.7(8) . . . . ?
C27 C4 C5 N2 -83.7(11) . . . . ?
C3 C4 C5 N2 153.1(9) . . . . ?
C8 C4 C5 N2 34.8(12) . . . . ?
C27 C4 C5 N1 97.8(9) . . . . ?
C3 C4 C5 N1 -25.4(11) . . . . ?
C8 C4 C5 N1 -143.7(8) . . . . ?
C5 N2 C6 N3 159.1(9) . . . . ?
C5 N2 C6 C7 -22.4(15) . . . . ?
N3 C6 C7 C26 0.6(17) . . . . ?
N2 C6 C7 C26 -177.7(9) . . . . ?
N3 C6 C7 C8 178.2(10) . . . . ?
N2 C6 C7 C8 -0.1(15) . . . . ?
C6 C7 C8 C9 161.0(9) . . . . ?
C26 C7 C8 C9 -21.4(14) . . . . ?
C6 C7 C8 C4 37.2(12) . . . . ?
C26 C7 C8 C4 -145.1(9) . . . . ?
C27 C4 C8 C9 -60.1(9) . . . . ?
C5 C4 C8 C9 -177.6(7) . . . . ?
C3 C4 C8 C9 61.3(10) . . . . ?
C27 C4 C8 C7 66.8(10) . . . . ?
C5 C4 C8 C7 -50.7(9) . . . . ?
C3 C4 C8 C7 -171.8(7) . . . . ?
C7 C8 C9 C10 179.2(8) . . . . ?
C4 C8 C9 C10 -58.2(11) . . . . ?
C8 C9 C10 C11 54.3(12) . . . . ?
C2 C3 C11 C10 -178.1(7) . . . . ?
C4 C3 C11 C10 58.1(10) . . . . ?
C9 C10 C11 C3 -54.0(11) . . . . ?
C5 N1 C12 C13 -93.3(11) . . . . ?
C1 N1 C12 C13 95.0(11) . . . . ?
C5 N1 C12 C17 87.9(11) . . . . ?
C1 N1 C12 C17 -83.9(11) . . . . ?
C17 C12 C13 C14 0.6(16) . . . . ?
N1 C12 C13 C14 -178.3(8) . . . . ?
C17 C12 C13 C18 -179.9(10) . . . . ?
N1 C12 C13 C18 1.2(15) . . . . ?
C12 C13 C14 C15 0.4(16) . . . . ?
C18 C13 C14 C15 -179.1(11) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C15 C16 C17 C12 1.0(19) . . . . ?
C13 C12 C17 C16 -1.3(17) . . . . ?
N1 C12 C17 C16 177.5(10) . . . . ?
C1 C2 C19 O2 -56.5(12) . . . . ?
C3 C2 C19 O2 64.9(12) . . . . ?
C1 C2 C19 C20 123.5(9) . . . . ?
C3 C2 C19 C20 -115.2(9) . . . . ?
O2 C19 C20 C25 -161.4(10) . . . . ?
C2 C19 C20 C25 18.7(14) . . . . ?
O2 C19 C20 C21 15.0(15) . . . . ?
C2 C19 C20 C21 -164.9(8) . . . . ?
C25 C20 C21 C22 0.2(15) . . . . ?
C19 C20 C21 C22 -176.3(9) . . . . ?
C20 C21 C22 C23 0.6(17) . . . . ?
C21 C22 C23 C24 -0.2(18) . . . . ?
C22 C23 C24 C25 -1.1(17) . . . . ?
C23 C24 C25 C20 1.9(16) . . . . ?
C21 C20 C25 C24 -1.5(15) . . . . ?
C19 C20 C25 C24 174.9(9) . . . . ?
C6 C7 C26 N4 -65(33) . . . . ?
C8 C7 C26 N4 118(32) . . . . ?
C5 C4 C27 N5 120(28) . . . . ?
C3 C4 C27 N5 -116(28) . . . . ?
C8 C4 C27 N5 3(29) . . . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        66.04
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.051
_database_code_depnum_ccdc_archive 'CCDC 1017171'
