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


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#  experimental, refinement, atomic coordinates, 
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data_kk110107a
_database_code_depnum_ccdc_archive 'CCDC 894428'
#TrackingRef '12962_web_deposit_cif_file_0_MasakazuHirotsu_1343784483.kk110107a.cif'



# CHEMICAL DATA
_chemical_formula_moiety         'C36 H25 N6 O'
_chemical_formula_sum            'C36 H25 N6 O'
_chemical_formula_weight         557.62

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'


# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15

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

_cell_length_a                   9.454(3)
_cell_length_b                   35.516(9)
_cell_length_c                   8.983(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.403(3)
_cell_angle_gamma                90.00
_cell_volume                     2768.0(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    2532
_cell_measurement_theta_min      2.7088
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Platelet
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1164
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9859
_exptl_absorpt_correction_T_max  0.9983
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_special_details           ?



# EXPERIMENTAL DATA
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       CCD
_diffrn_measurement_method       '\w or \f'
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_device_details 'AFC7: Eulerian 3-circle'
_diffrn_detector_area_resol_mean 7.32
_diffrn_ambient_temperature      153(2)
_diffrn_source_power             7.5000
_diffrn_source_voltage           50.0000
_diffrn_source_current           150.0000

_diffrn_reflns_number            10630
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.994

_diffrn_measurement_details      
;
scan:
Number of images: 600
Slice: -80.0000 - 100.0000
Image width: 0.3000
Exp time: 10.0000
Rotation axis: Phi
Omega: 0.0000
Chi: 0.0000
Phi: 0.0000
XTD: 45.3211
2theta: 19.7975
scan:
Number of images: 160
Slice: -20.0000 - 28.0000
Image width: 0.3000
Exp time: 10.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 0.0000
XTD: 45.3211
2theta: 19.7975
scan:
Number of images: 160
Slice: -20.0000 - 28.0000
Image width: 0.3000
Exp time: 10.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 90.0000
XTD: 45.3211
2theta: 19.7975
scan:
Number of images: 160
Slice: -20.0000 - 28.0000
Image width: 0.3000
Exp time: 10.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 180.0000
XTD: 45.3211
2theta: 19.7975
scan:
Number of images: 160
Slice: -20.0000 - 28.0000
Image width: 0.3000
Exp time: 10.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 90.0000
Phi: 270.0000
XTD: 45.3211
2theta: 19.7975

;


# REFINEMENT DATA
_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.
;
_reflns_number_total             3103
_reflns_number_gt                2343
_reflns_threshold_expression     >2sigma(I)
_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^)+(0.0755P)^2^+1.3979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3103
_refine_ls_number_parameters     255
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1570
_refine_ls_wR_factor_gt          0.1394
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

_refine_diff_density_max         0.261
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.046

_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        ?
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97



# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0000 0.44988(6) 0.2500 0.0372(6) Uani 1 2 d S . .
O1 O 1.0000 0.48433(4) 0.2500 0.0513(6) Uani 1 2 d S . .
C2 C 1.0347(4) 0.44759(6) 0.5347(3) 0.0647(8) Uani 1 1 d . . .
H2A H 1.068(3) 0.4291(7) 0.620(4) 0.081(8) Uiso 1 1 d . . .
H2B H 1.095(4) 0.4701(9) 0.550(4) 0.101(10) Uiso 1 1 d . . .
H2C H 0.920(4) 0.4576(9) 0.515(4) 0.117(12) Uiso 1 1 d . . .
N1 N 1.0199(2) 0.42899(4) 0.38496(19) 0.0394(4) Uani 1 1 d . . .
N2 N 1.02070(19) 0.39051(4) 0.38961(18) 0.0358(4) Uani 1 1 d . . .
C3 C 1.0000 0.37395(6) 0.2500 0.0279(5) Uani 1 2 d S . .
C4 C 1.0000 0.33233(5) 0.2500 0.0258(5) Uani 1 2 d S . .
C5 C 0.9361(2) 0.31254(4) 0.1044(2) 0.0287(4) Uani 1 1 d . . .
H5A H 0.887(2) 0.3270(5) 0.003(2) 0.036(5) Uiso 1 1 d . . .
C6 C 0.9364(2) 0.27352(4) 0.1051(2) 0.0288(4) Uani 1 1 d . . .
H6A H 0.893(2) 0.2602(5) 0.001(2) 0.036(5) Uiso 1 1 d . . .
C7 C 1.0000 0.25342(6) 0.2500 0.0251(5) Uani 1 2 d S . .
C8 C 1.0000 0.21148(5) 0.2500 0.0257(5) Uani 1 2 d S . .
C9 C 0.89374(19) 0.19181(4) 0.29501(19) 0.0267(4) Uani 1 1 d . . .
C10 C 0.7837(2) 0.21101(5) 0.3397(2) 0.0315(4) Uani 1 1 d . . .
H10A H 0.782(2) 0.2389(5) 0.339(2) 0.032(5) Uiso 1 1 d . . .
C11 C 0.6839(2) 0.19179(5) 0.3857(2) 0.0357(4) Uani 1 1 d . . .
H11A H 0.609(3) 0.2048(5) 0.420(3) 0.049(6) Uiso 1 1 d . . .
C12 C 0.6854(2) 0.15186(5) 0.3893(2) 0.0392(4) Uani 1 1 d . . .
H12A H 0.620(3) 0.1392(5) 0.431(3) 0.052(6) Uiso 1 1 d . . .
C13 C 0.7866(2) 0.13251(5) 0.3451(2) 0.0365(4) Uani 1 1 d . . .
H13A H 0.790(2) 0.1041(6) 0.350(2) 0.043(5) Uiso 1 1 d . . .
C14 C 0.8938(2) 0.15151(4) 0.2956(2) 0.0296(4) Uani 1 1 d . . .
C15 C 1.0000 0.13177(6) 0.2500 0.0320(5) Uani 1 2 d S . .
C16 C 1.0000 0.09140(6) 0.2500 0.0386(6) Uani 1 2 d S . .
C17 C 1.0000 0.05769(7) 0.2500 0.0444(7) Uani 1 2 d S . .
C18 C 1.0000 0.01724(6) 0.2500 0.0413(6) Uani 1 2 d S . .
C19 C 0.8989(3) -0.00314(5) 0.2967(3) 0.0467(5) Uani 1 1 d . . .
H19A H 0.826(3) 0.0098(6) 0.337(3) 0.062(7) Uiso 1 1 d . . .
C20 C 0.8981(2) -0.04149(4) 0.2968(2) 0.0428(5) Uani 0.50 1 d P A 2
N3 N 0.8981(2) -0.04149(4) 0.2968(2) 0.0428(5) Uani 0.50 1 d P A 1
H20A H 0.826(5) -0.0553(11) 0.341(5) 0.049(11) Uiso 0.50 1 d P B 2
C21 C 1.0000 -0.06015(6) 0.2500 0.0341(5) Uani 1 2 d S . .
C22 C 1.0000 -0.10189(6) 0.2500 0.0322(5) Uani 1 2 d S . .
C23 C 0.9028(2) -0.12022(4) 0.3034(2) 0.0370(4) Uani 0.50 1 d P C 2
N4 N 0.9028(2) -0.12022(4) 0.3034(2) 0.0370(4) Uani 0.50 1 d P C 1
H23A H 0.829(4) -0.1078(9) 0.343(4) 0.022(8) Uiso 0.50 1 d P D 2
C24 C 0.9035(2) -0.15856(5) 0.3035(2) 0.0401(5) Uani 1 1 d . . .
H24A H 0.837(3) -0.1721(5) 0.340(3) 0.048(6) Uiso 1 1 d . . .
C25 C 1.0000 -0.17860(6) 0.2500 0.0391(6) Uani 1 2 d S . .
H25A H 1.0000 -0.2075(8) 0.2500 0.047(8) Uiso 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0507(17) 0.0268(11) 0.0368(14) 0.000 0.0204(13) 0.000
O1 0.0833(16) 0.0261(9) 0.0512(12) 0.000 0.0339(12) 0.000
C2 0.123(3) 0.0343(11) 0.0409(13) -0.0064(9) 0.0372(15) 0.0034(12)
N1 0.0597(11) 0.0248(7) 0.0367(9) -0.0008(5) 0.0224(8) 0.0023(6)
N2 0.0505(10) 0.0236(7) 0.0361(9) 0.0002(5) 0.0203(8) 0.0014(6)
C3 0.0300(13) 0.0274(10) 0.0289(12) 0.000 0.0143(10) 0.000
C4 0.0254(12) 0.0251(10) 0.0302(12) 0.000 0.0145(10) 0.000
C5 0.0300(9) 0.0306(8) 0.0273(9) 0.0026(6) 0.0134(7) 0.0007(6)
C6 0.0321(9) 0.0294(8) 0.0253(9) -0.0019(6) 0.0122(7) -0.0016(6)
C7 0.0242(11) 0.0278(10) 0.0269(11) 0.000 0.0138(10) 0.000
C8 0.0300(12) 0.0254(10) 0.0213(11) 0.000 0.0098(10) 0.000
C9 0.0270(9) 0.0308(8) 0.0222(8) 0.0003(5) 0.0097(7) -0.0007(6)
C10 0.0334(10) 0.0343(8) 0.0286(9) 0.0011(6) 0.0142(8) -0.0003(6)
C11 0.0313(10) 0.0470(10) 0.0316(10) -0.0021(7) 0.0153(8) -0.0019(7)
C12 0.0379(11) 0.0472(10) 0.0346(10) 0.0022(7) 0.0167(9) -0.0113(8)
C13 0.0420(11) 0.0332(8) 0.0335(10) 0.0025(7) 0.0144(9) -0.0089(7)
C14 0.0328(9) 0.0299(8) 0.0243(8) 0.0010(6) 0.0094(7) -0.0035(6)
C15 0.0411(15) 0.0260(10) 0.0270(12) 0.000 0.0115(11) 0.000
C16 0.0472(16) 0.0322(12) 0.0361(14) 0.000 0.0163(13) 0.000
C17 0.0552(18) 0.0309(13) 0.0468(16) 0.000 0.0197(14) 0.000
C18 0.0525(17) 0.0255(11) 0.0428(16) 0.000 0.0157(13) 0.000
C19 0.0525(13) 0.0341(9) 0.0560(13) 0.0015(8) 0.0240(11) 0.0046(8)
C20 0.0468(11) 0.0307(8) 0.0557(12) 0.0016(7) 0.0254(10) 0.0022(7)
N3 0.0468(11) 0.0307(8) 0.0557(12) 0.0016(7) 0.0254(10) 0.0022(7)
C21 0.0368(14) 0.0277(11) 0.0350(13) 0.000 0.0114(11) 0.000
C22 0.0332(14) 0.0296(11) 0.0295(13) 0.000 0.0078(11) 0.000
C23 0.0363(10) 0.0348(8) 0.0382(10) 0.0001(6) 0.0130(8) 0.0003(6)
N4 0.0363(10) 0.0348(8) 0.0382(10) 0.0001(6) 0.0130(8) 0.0003(6)
C24 0.0371(11) 0.0365(9) 0.0428(11) 0.0012(7) 0.0116(9) -0.0046(7)
C25 0.0385(15) 0.0273(11) 0.0413(15) 0.000 0.0050(12) 0.000



# MOLECULAR GEOMETRY
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.224(3) . ?
C1 N1 1.3690(19) . ?
C1 N1 1.3691(19) 2_755 ?
C2 N1 1.454(2) . ?
C2 H2A 0.97(3) . ?
C2 H2B 0.96(3) . ?
C2 H2C 1.09(4) . ?
N1 N2 1.3675(18) . ?
N2 C3 1.3273(17) . ?
C3 N2 1.3274(17) 2_755 ?
C3 C4 1.478(3) . ?
C4 C5 1.3936(19) . ?
C4 C5 1.3937(19) 2_755 ?
C5 C6 1.386(2) . ?
C5 H5A 0.986(19) . ?
C6 C7 1.3944(19) . ?
C6 H6A 0.980(19) . ?
C7 C6 1.3943(19) 2_755 ?
C7 C8 1.489(3) . ?
C8 C9 1.4083(18) . ?
C8 C9 1.4084(18) 2_755 ?
C9 C10 1.428(2) . ?
C9 C14 1.431(2) . ?
C10 C11 1.355(2) . ?
C10 H10A 0.989(17) . ?
C11 C12 1.419(3) . ?
C11 H11A 1.00(2) . ?
C12 C13 1.359(3) . ?
C12 H12A 0.96(2) . ?
C13 C14 1.428(2) . ?
C13 H13A 1.010(19) . ?
C14 C15 1.412(2) . ?
C15 C14 1.412(2) 2_755 ?
C15 C16 1.434(3) . ?
C16 C17 1.197(3) . ?
C17 C18 1.437(3) . ?
C18 C19 1.390(2) . ?
C18 C19 1.390(2) 2_755 ?
C19 C20 1.362(2) . ?
C19 H19A 1.01(2) . ?
C20 C21 1.366(2) . ?
C20 H20A 1.04(4) . ?
C21 N3 1.366(2) 2_755 ?
C21 C20 1.366(2) 2_755 ?
C21 C22 1.482(3) . ?
C22 C23 1.360(2) . ?
C22 N4 1.360(2) 2_755 ?
C22 C23 1.360(2) 2_755 ?
C23 C24 1.362(2) . ?
C23 H23A 1.00(4) . ?
C24 C25 1.385(2) . ?
C24 H24A 0.95(2) . ?
C25 C24 1.385(2) 2_755 ?
C25 H25A 1.03(3) . ?

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
O1 C1 N1 122.81(10) . . ?
O1 C1 N1 122.81(10) . 2_755 ?
N1 C1 N1 114.4(2) . 2_755 ?
N1 C2 H2A 108.0(16) . . ?
N1 C2 H2B 110.3(19) . . ?
H2A C2 H2B 118(3) . . ?
N1 C2 H2C 106.0(19) . . ?
H2A C2 H2C 110(2) . . ?
H2B C2 H2C 104(3) . . ?
N2 N1 C1 124.46(15) . . ?
N2 N1 C2 115.36(15) . . ?
C1 N1 C2 120.12(15) . . ?
C3 N2 N1 114.64(14) . . ?
N2 C3 N2 127.41(19) . 2_755 ?
N2 C3 C4 116.29(10) . . ?
N2 C3 C4 116.30(10) 2_755 . ?
C5 C4 C5 119.44(19) . 2_755 ?
C5 C4 C3 120.28(10) . . ?
C5 C4 C3 120.28(10) 2_755 . ?
C6 C5 C4 120.04(15) . . ?
C6 C5 H5A 121.5(10) . . ?
C4 C5 H5A 118.4(10) . . ?
C5 C6 C7 121.03(15) . . ?
C5 C6 H6A 118.5(10) . . ?
C7 C6 H6A 120.4(10) . . ?
C6 C7 C6 118.41(19) 2_755 . ?
C6 C7 C8 120.80(10) 2_755 . ?
C6 C7 C8 120.80(10) . . ?
C9 C8 C9 120.52(19) . 2_755 ?
C9 C8 C7 119.74(9) . . ?
C9 C8 C7 119.74(9) 2_755 . ?
C8 C9 C10 121.74(14) . . ?
C8 C9 C14 119.85(15) . . ?
C10 C9 C14 118.41(14) . . ?
C11 C10 C9 121.22(15) . . ?
C11 C10 H10A 119.7(11) . . ?
C9 C10 H10A 119.1(11) . . ?
C10 C11 C12 120.59(17) . . ?
C10 C11 H11A 122.0(12) . . ?
C12 C11 H11A 117.4(12) . . ?
C13 C12 C11 120.02(17) . . ?
C13 C12 H12A 121.4(13) . . ?
C11 C12 H12A 118.4(13) . . ?
C12 C13 C14 121.42(16) . . ?
C12 C13 H13A 120.6(11) . . ?
C14 C13 H13A 118.0(11) . . ?
C15 C14 C13 122.01(15) . . ?
C15 C14 C9 119.67(15) . . ?
C13 C14 C9 118.31(15) . . ?
C14 C15 C14 120.44(19) . 2_755 ?
C14 C15 C16 119.78(10) . . ?
C14 C15 C16 119.78(10) 2_755 . ?
C17 C16 C15 180.000(1) . . ?
C16 C17 C18 180.000(1) . . ?
C19 C18 C19 117.2(2) . 2_755 ?
C19 C18 C17 121.38(12) . . ?
C19 C18 C17 121.39(12) 2_755 . ?
C20 C19 C18 121.70(19) . . ?
C20 C19 H19A 116.9(13) . . ?
C18 C19 H19A 121.4(13) . . ?
C19 C20 C21 118.72(18) . . ?
C19 C20 H20A 118(2) . . ?
C21 C20 H20A 123(2) . . ?
C20 C21 N3 121.9(2) . 2_755 ?
C20 C21 C20 121.9(2) . 2_755 ?
N3 C21 C20 0.00(18) 2_755 2_755 ?
C20 C21 C22 119.04(11) . . ?
N3 C21 C22 119.04(11) 2_755 . ?
C20 C21 C22 119.04(11) 2_755 . ?
C23 C22 N4 122.8(2) . 2_755 ?
C23 C22 C23 122.8(2) . 2_755 ?
N4 C22 C23 0.00(17) 2_755 2_755 ?
C23 C22 C21 118.59(11) . . ?
N4 C22 C21 118.59(11) 2_755 . ?
C23 C22 C21 118.59(11) 2_755 . ?
C22 C23 C24 118.34(17) . . ?
C22 C23 H23A 125.3(18) . . ?
C24 C23 H23A 116.3(18) . . ?
C23 C24 C25 121.17(18) . . ?
C23 C24 H24A 120.3(13) . . ?
C25 C24 H24A 118.6(13) . . ?
C24 C25 C24 118.2(2) 2_755 . ?
C24 C25 H25A 120.91(11) 2_755 . ?
C24 C25 H25A 120.92(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
O1 C1 N1 N2 -179.95(12) . . . . ?
N1 C1 N1 N2 0.05(12) 2_755 . . . ?
O1 C1 N1 C2 3.0(2) . . . . ?
N1 C1 N1 C2 -177.0(2) 2_755 . . . ?
C1 N1 N2 C3 -0.1(2) . . . . ?
C2 N1 N2 C3 177.0(2) . . . . ?
N1 N2 C3 N2 0.04(10) . . . 2_755 ?
N1 N2 C3 C4 -179.96(10) . . . . ?
N2 C3 C4 C5 161.24(11) . . . . ?
N2 C3 C4 C5 -18.77(11) 2_755 . . . ?
N2 C3 C4 C5 -18.77(11) . . . 2_755 ?
N2 C3 C4 C5 161.23(11) 2_755 . . 2_755 ?
C5 C4 C5 C6 -0.01(11) 2_755 . . . ?
C3 C4 C5 C6 179.99(11) . . . . ?
C4 C5 C6 C7 0.0(2) . . . . ?
C5 C6 C7 C6 -0.01(11) . . . 2_755 ?
C5 C6 C7 C8 179.99(12) . . . . ?
C6 C7 C8 C9 76.37(11) 2_755 . . . ?
C6 C7 C8 C9 -103.63(11) . . . . ?
C6 C7 C8 C9 -103.63(11) 2_755 . . 2_755 ?
C6 C7 C8 C9 76.37(11) . . . 2_755 ?
C9 C8 C9 C10 -179.39(17) 2_755 . . . ?
C7 C8 C9 C10 0.61(17) . . . . ?
C9 C8 C9 C14 0.19(10) 2_755 . . . ?
C7 C8 C9 C14 -179.81(10) . . . . ?
C8 C9 C10 C11 -178.78(14) . . . . ?
C14 C9 C10 C11 1.6(2) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C10 C11 C12 C13 -0.6(3) . . . . ?
C11 C12 C13 C14 0.5(3) . . . . ?
C12 C13 C14 C15 179.74(15) . . . . ?
C12 C13 C14 C9 0.6(3) . . . . ?
C8 C9 C14 C15 -0.4(2) . . . . ?
C10 C9 C14 C15 179.21(13) . . . . ?
C8 C9 C14 C13 178.74(13) . . . . ?
C10 C9 C14 C13 -1.7(2) . . . . ?
C13 C14 C15 C14 -178.90(18) . . . 2_755 ?
C9 C14 C15 C14 0.19(10) . . . 2_755 ?
C13 C14 C15 C16 1.10(18) . . . . ?
C9 C14 C15 C16 -179.81(10) . . . . ?
C14 C15 C16 C17 0(100) . . . . ?
C14 C15 C16 C17 0(100) 2_755 . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0(100) . . . . ?
C16 C17 C18 C19 0(100) . . . 2_755 ?
C19 C18 C19 C20 -0.07(14) 2_755 . . . ?
C17 C18 C19 C20 179.93(14) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
C19 C20 C21 N3 -0.06(14) . . . 2_755 ?
C19 C20 C21 C20 -0.06(14) . . . 2_755 ?
C19 C20 C21 C22 179.93(14) . . . . ?
C20 C21 C22 C23 -2.80(12) . . . . ?
N3 C21 C22 C23 177.20(12) 2_755 . . . ?
C20 C21 C22 C23 177.20(12) 2_755 . . . ?
C20 C21 C22 N4 177.20(12) . . . 2_755 ?
N3 C21 C22 N4 -2.80(12) 2_755 . . 2_755 ?
C20 C21 C22 N4 -2.80(12) 2_755 . . 2_755 ?
C20 C21 C22 C23 177.20(12) . . . 2_755 ?
N3 C21 C22 C23 -2.80(12) 2_755 . . 2_755 ?
C20 C21 C22 C23 -2.80(12) 2_755 . . 2_755 ?
N4 C22 C23 C24 0.13(12) 2_755 . . . ?
C23 C22 C23 C24 0.13(12) 2_755 . . . ?
C21 C22 C23 C24 -179.88(12) . . . . ?
C22 C23 C24 C25 -0.2(2) . . . . ?
C23 C24 C25 C24 0.13(12) . . . 2_755 ?