# Electronic Supplementary Material (ESI) for RSC Advances
# This journal is © The Royal Society of Chemistry 2013

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#                                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.
#
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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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#  from this site to visualise CIF-encoded structures and 
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data_f:\solution\851\kh851

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H21 N3 O6'
_chemical_formula_weight         459.45

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   P21/a

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

_cell_length_a                   9.6442(12)
_cell_length_b                   14.0350(13)
_cell_length_c                   15.9534(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.025(9)
_cell_angle_gamma                90.00
_cell_volume                     2159.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    19456
_cell_measurement_theta_min      13
_cell_measurement_theta_max      27.00

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_type   None
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19456
_diffrn_reflns_av_R_equivalents  0.1654
_diffrn_reflns_av_sigmaI/netI    0.1010
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         27.00
_reflns_number_total             4713
_reflns_number_gt                2528
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_cell_refinement       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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^)+(0.0678P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4713
_refine_ls_number_parameters     313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1675
_refine_ls_wR_factor_gt          0.1430
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9408(2) 0.36114(18) 0.42002(15) 0.0434(6) Uani 1 1 d . . .
C2 C 0.9805(3) 0.2739(3) 0.5534(2) 0.0742(9) Uani 1 1 d . . .
H2A H 1.0355 0.2176 0.5457 0.089 Uiso 1 1 calc R . .
H2B H 0.8842 0.2585 0.5452 0.089 Uiso 1 1 calc R . .
H2C H 0.9955 0.2979 0.6091 0.089 Uiso 1 1 calc R . .
C3 C 1.1453(3) 0.3910(2) 0.50666(18) 0.0570(8) Uani 1 1 d . . .
C4 C 1.3210(3) 0.5027(3) 0.4609(2) 0.0873(12) Uani 1 1 d . . .
H4A H 1.3889 0.4729 0.4263 0.105 Uiso 1 1 calc R . .
H4B H 1.3487 0.4966 0.5187 0.105 Uiso 1 1 calc R . .
H4C H 1.3136 0.5689 0.4466 0.105 Uiso 1 1 calc R . .
C5 C 1.1117(3) 0.4785(2) 0.37471(18) 0.0503(7) Uani 1 1 d . . .
C6 C 0.9846(2) 0.42695(18) 0.36169(16) 0.0429(6) Uani 1 1 d . . .
C7 C 0.9052(2) 0.44053(18) 0.28713(16) 0.0417(6) Uani 1 1 d . . .
C8 C 0.7867(2) 0.38688(18) 0.27755(15) 0.0425(6) Uani 1 1 d . . .
C9 C 0.7543(2) 0.32618(19) 0.34205(16) 0.0461(6) Uani 1 1 d . . .
C10 C 0.5945(2) 0.2925(2) 0.24150(15) 0.0478(6) Uani 1 1 d . . .
H10 H 0.4941 0.3014 0.2346 0.057 Uiso 1 1 calc R . .
C11 C 0.6427(2) 0.2056(2) 0.19372(17) 0.0495(7) Uani 1 1 d . . .
C12 C 0.5823(3) 0.1860(2) 0.10888(18) 0.0507(7) Uani 1 1 d . . .
C13 C 0.6437(3) 0.1180(2) 0.0586(2) 0.0695(9) Uani 1 1 d . . .
H13 H 0.7209 0.0848 0.0787 0.083 Uiso 1 1 calc R . .
C14 C 0.5917(4) 0.0988(3) -0.0212(2) 0.0815(10) Uani 1 1 d . . .
H14 H 0.6348 0.0538 -0.0547 0.098 Uiso 1 1 calc R . .
C15 C 0.4773(4) 0.1460(3) -0.0504(2) 0.0796(10) Uani 1 1 d . . .
H15 H 0.4422 0.1326 -0.1038 0.096 Uiso 1 1 calc R . .
C16 C 0.4138(3) 0.2127(3) -0.0022(2) 0.0735(9) Uani 1 1 d . . .
H16 H 0.3354 0.2444 -0.0225 0.088 Uiso 1 1 calc R . .
C17 C 0.4667(3) 0.2334(2) 0.07777(18) 0.0592(7) Uani 1 1 d . . .
H17 H 0.4239 0.2794 0.1104 0.071 Uiso 1 1 calc R . .
C18 C 0.6759(2) 0.38258(18) 0.20938(15) 0.0437(6) Uani 1 1 d . . .
H18 H 0.7187 0.3679 0.1556 0.052 Uiso 1 1 calc R . .
C19 C 0.5867(2) 0.47067(19) 0.20016(15) 0.0428(6) Uani 1 1 d . . .
C20 C 0.5289(4) 0.4944(3) 0.12293(18) 0.0739(10) Uani 1 1 d . . .
H20 H 0.5509 0.4585 0.0760 0.089 Uiso 1 1 calc R . .
C21 C 0.4397(4) 0.5699(3) 0.1144(2) 0.0815(11) Uani 1 1 d . . .
H21 H 0.3994 0.5826 0.0622 0.098 Uiso 1 1 calc R . .
C22 C 0.4090(3) 0.6265(2) 0.18048(17) 0.0530(7) Uani 1 1 d . . .
C23 C 0.4673(3) 0.6054(2) 0.25755(18) 0.0610(8) Uani 1 1 d . . .
H23 H 0.4475 0.6430 0.3038 0.073 Uiso 1 1 calc R . .
C24 C 0.5549(3) 0.5284(2) 0.26593(16) 0.0605(8) Uani 1 1 d . . .
H24 H 0.5939 0.5152 0.3184 0.073 Uiso 1 1 calc R . .
C25 C 0.2898(4) 0.7635(3) 0.2305(3) 0.0914(12) Uani 1 1 d . . .
H25A H 0.3743 0.7926 0.2503 0.110 Uiso 1 1 calc R . .
H25B H 0.2474 0.7297 0.2756 0.110 Uiso 1 1 calc R . .
H25C H 0.2276 0.8119 0.2099 0.110 Uiso 1 1 calc R . .
N1 N 0.8235(2) 0.30979(16) 0.41345(13) 0.0486(6) Uani 1 1 d . . .
N2 N 1.0204(2) 0.34597(17) 0.49272(14) 0.0513(6) Uani 1 1 d . . .
N3 N 1.1863(2) 0.45631(19) 0.44730(16) 0.0583(6) Uani 1 1 d . . .
O1 O 1.2148(2) 0.37649(17) 0.56970(14) 0.0751(7) Uani 1 1 d . . .
O2 O 1.15361(19) 0.53966(17) 0.32622(14) 0.0706(6) Uani 1 1 d . . .
O3 O 0.9431(2) 0.50201(15) 0.22832(12) 0.0563(5) Uani 1 1 d . . .
H3 H 1.029(4) 0.524(3) 0.246(2) 0.088(11) Uiso 1 1 d . . .
O4 O 0.63266(16) 0.27975(15) 0.32928(11) 0.0561(5) Uani 1 1 d . . .
O5 O 0.7366(2) 0.15779(16) 0.22235(15) 0.0706(6) Uani 1 1 d . . .
O6 O 0.3194(2) 0.69947(17) 0.16530(14) 0.0781(7) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0438(13) 0.0433(15) 0.0429(13) -0.0032(12) -0.0063(11) 0.0029(11)
C2 0.082(2) 0.078(2) 0.0619(19) 0.0170(18) -0.0254(16) -0.0044(17)
C3 0.0518(15) 0.0612(19) 0.0574(17) -0.0171(15) -0.0146(14) 0.0143(14)
C4 0.0533(17) 0.112(3) 0.095(3) -0.004(2) -0.0195(17) -0.0215(19)
C5 0.0410(13) 0.0486(17) 0.0612(16) -0.0070(14) -0.0039(12) -0.0015(12)
C6 0.0397(12) 0.0401(15) 0.0488(14) -0.0016(12) -0.0035(11) 0.0037(10)
C7 0.0397(12) 0.0379(14) 0.0475(14) 0.0035(12) 0.0034(10) 0.0012(10)
C8 0.0413(12) 0.0459(15) 0.0403(13) 0.0025(12) -0.0029(10) -0.0002(11)
C9 0.0458(13) 0.0483(16) 0.0442(14) -0.0001(12) -0.0021(11) -0.0040(11)
C10 0.0405(12) 0.0587(18) 0.0438(14) 0.0008(13) -0.0056(10) -0.0095(12)
C11 0.0384(12) 0.0487(16) 0.0610(16) 0.0047(14) -0.0059(11) -0.0085(11)
C12 0.0487(14) 0.0467(16) 0.0567(16) -0.0037(14) 0.0010(12) -0.0105(12)
C13 0.0611(17) 0.065(2) 0.082(2) -0.0101(18) -0.0041(16) -0.0020(15)
C14 0.085(2) 0.076(3) 0.083(2) -0.029(2) 0.0025(19) -0.0008(19)
C15 0.088(2) 0.092(3) 0.0588(19) -0.0184(19) -0.0080(18) -0.005(2)
C16 0.0734(19) 0.088(3) 0.0585(19) -0.0115(18) -0.0152(15) 0.0049(18)
C17 0.0552(15) 0.065(2) 0.0569(17) -0.0087(15) -0.0071(13) 0.0008(14)
C18 0.0422(12) 0.0512(16) 0.0377(13) -0.0023(12) -0.0020(10) -0.0057(11)
C19 0.0421(12) 0.0497(16) 0.0363(13) -0.0019(12) -0.0051(10) -0.0037(11)
C20 0.110(2) 0.072(2) 0.0392(15) -0.0089(15) -0.0137(16) 0.0271(19)
C21 0.117(3) 0.082(3) 0.0437(17) -0.0059(17) -0.0302(18) 0.031(2)
C22 0.0506(14) 0.0529(18) 0.0548(16) 0.0002(14) -0.0148(13) 0.0012(12)
C23 0.0708(18) 0.070(2) 0.0424(15) -0.0072(15) -0.0048(13) 0.0144(15)
C24 0.0687(17) 0.075(2) 0.0373(14) 0.0007(14) -0.0127(13) 0.0123(15)
C25 0.099(3) 0.077(3) 0.098(3) -0.009(2) -0.006(2) 0.034(2)
N1 0.0485(11) 0.0532(14) 0.0439(12) 0.0050(10) -0.0031(9) -0.0051(10)
N2 0.0517(12) 0.0533(14) 0.0486(13) 0.0001(11) -0.0125(10) 0.0030(10)
N3 0.0415(12) 0.0669(17) 0.0662(15) -0.0096(14) -0.0113(11) -0.0033(11)
O1 0.0657(12) 0.0917(17) 0.0668(13) -0.0101(12) -0.0295(11) 0.0093(11)
O2 0.0582(12) 0.0668(15) 0.0863(15) 0.0094(13) -0.0063(11) -0.0201(10)
O3 0.0542(11) 0.0569(12) 0.0576(11) 0.0139(10) -0.0028(9) -0.0102(9)
O4 0.0488(9) 0.0742(15) 0.0452(10) 0.0069(9) -0.0038(8) -0.0222(9)
O5 0.0578(11) 0.0676(14) 0.0858(15) 0.0016(12) -0.0161(11) 0.0081(10)
O6 0.0873(14) 0.0726(16) 0.0734(15) -0.0033(13) -0.0250(12) 0.0258(12)

_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 N1 1.343(3) . ?
C1 C6 1.383(4) . ?
C1 N2 1.396(3) . ?
C2 N2 1.457(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 O1 1.215(3) . ?
C3 N2 1.375(4) . ?
C3 N3 1.381(4) . ?
C4 N3 1.465(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 O2 1.229(3) . ?
C5 N3 1.388(3) . ?
C5 C6 1.436(3) . ?
C6 C7 1.416(3) . ?
C7 O3 1.331(3) . ?
C7 C8 1.375(3) . ?
C8 C9 1.376(4) . ?
C8 C18 1.512(3) . ?
C9 N1 1.330(3) . ?
C9 O4 1.354(3) . ?
C10 O4 1.453(3) . ?
C10 C11 1.516(4) . ?
C10 C18 1.579(4) . ?
C10 H10 0.9800 . ?
C11 O5 1.210(3) . ?
C11 C12 1.489(4) . ?
C12 C17 1.382(4) . ?
C12 C13 1.387(4) . ?
C13 C14 1.387(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.362(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.365(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.396(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.512(4) . ?
C18 H18 0.9800 . ?
C19 C24 1.365(4) . ?
C19 C20 1.384(3) . ?
C20 C21 1.370(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.357(4) . ?
C21 H21 0.9300 . ?
C22 O6 1.359(3) . ?
C22 C23 1.375(4) . ?
C23 C24 1.377(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O6 1.407(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
O3 H3 0.92(4) . ?

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
N1 C1 C6 124.9(2) . . ?
N1 C1 N2 115.6(2) . . ?
C6 C1 N2 119.4(2) . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C3 N2 121.7(3) . . ?
O1 C3 N3 121.2(3) . . ?
N2 C3 N3 117.1(2) . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 N3 120.7(2) . . ?
O2 C5 C6 123.4(2) . . ?
N3 C5 C6 115.9(3) . . ?
C1 C6 C7 119.2(2) . . ?
C1 C6 C5 120.7(2) . . ?
C7 C6 C5 120.1(2) . . ?
O3 C7 C8 121.0(2) . . ?
O3 C7 C6 121.9(2) . . ?
C8 C7 C6 117.1(2) . . ?
C7 C8 C9 117.1(2) . . ?
C7 C8 C18 132.6(2) . . ?
C9 C8 C18 110.3(2) . . ?
N1 C9 O4 117.8(2) . . ?
N1 C9 C8 129.1(2) . . ?
O4 C9 C8 113.1(2) . . ?
O4 C10 C11 108.1(2) . . ?
O4 C10 C18 107.01(18) . . ?
C11 C10 C18 108.8(2) . . ?
O4 C10 H10 110.9 . . ?
C11 C10 H10 110.9 . . ?
C18 C10 H10 110.9 . . ?
O5 C11 C12 121.3(3) . . ?
O5 C11 C10 119.4(2) . . ?
C12 C11 C10 119.1(2) . . ?
C17 C12 C13 118.3(3) . . ?
C17 C12 C11 122.5(3) . . ?
C13 C12 C11 119.2(2) . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.7(3) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 120.5(3) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C8 C18 C19 115.5(2) . . ?
C8 C18 C10 98.50(18) . . ?
C19 C18 C10 113.6(2) . . ?
C8 C18 H18 109.6 . . ?
C19 C18 H18 109.6 . . ?
C10 C18 H18 109.6 . . ?
C24 C19 C20 116.7(2) . . ?
C24 C19 C18 123.1(2) . . ?
C20 C19 C18 120.2(2) . . ?
C21 C20 C19 121.1(3) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 121.4(3) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 O6 116.7(2) . . ?
C21 C22 C23 118.5(3) . . ?
O6 C22 C23 124.8(3) . . ?
C22 C23 C24 119.7(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 122.5(2) . . ?
C19 C24 H24 118.7 . . ?
C23 C24 H24 118.8 . . ?
O6 C25 H25A 109.5 . . ?
O6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C9 N1 C1 112.5(2) . . ?
C3 N2 C1 122.1(2) . . ?
C3 N2 C2 116.9(2) . . ?
C1 N2 C2 120.7(2) . . ?
C3 N3 C5 124.8(2) . . ?
C3 N3 C4 117.2(2) . . ?
C5 N3 C4 117.9(3) . . ?
C7 O3 H3 105(2) . . ?
C9 O4 C10 106.84(19) . . ?
C22 O6 C25 119.1(2) . . ?

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
N1 C1 C6 C7 -2.5(4) . . . . ?
N2 C1 C6 C7 178.6(2) . . . . ?
N1 C1 C6 C5 179.8(2) . . . . ?
N2 C1 C6 C5 0.9(4) . . . . ?
O2 C5 C6 C1 -177.8(3) . . . . ?
N3 C5 C6 C1 1.3(4) . . . . ?
O2 C5 C6 C7 4.5(4) . . . . ?
N3 C5 C6 C7 -176.4(2) . . . . ?
C1 C6 C7 O3 -179.2(2) . . . . ?
C5 C6 C7 O3 -1.5(4) . . . . ?
C1 C6 C7 C8 0.5(4) . . . . ?
C5 C6 C7 C8 178.1(2) . . . . ?
O3 C7 C8 C9 -179.0(2) . . . . ?
C6 C7 C8 C9 1.3(3) . . . . ?
O3 C7 C8 C18 -1.8(4) . . . . ?
C6 C7 C8 C18 178.6(3) . . . . ?
C7 C8 C9 N1 -1.5(4) . . . . ?
C18 C8 C9 N1 -179.3(3) . . . . ?
C7 C8 C9 O4 176.9(2) . . . . ?
C18 C8 C9 O4 -1.0(3) . . . . ?
O4 C10 C11 O5 -23.5(3) . . . . ?
C18 C10 C11 O5 92.4(3) . . . . ?
O4 C10 C11 C12 162.2(2) . . . . ?
C18 C10 C11 C12 -82.0(2) . . . . ?
O5 C11 C12 C17 173.8(3) . . . . ?
C10 C11 C12 C17 -12.0(4) . . . . ?
O5 C11 C12 C13 -6.4(4) . . . . ?
C10 C11 C12 C13 167.9(3) . . . . ?
C17 C12 C13 C14 0.8(5) . . . . ?
C11 C12 C13 C14 -179.1(3) . . . . ?
C12 C13 C14 C15 -1.1(5) . . . . ?
C13 C14 C15 C16 0.5(6) . . . . ?
C14 C15 C16 C17 0.4(6) . . . . ?
C13 C12 C17 C16 0.1(4) . . . . ?
C11 C12 C17 C16 180.0(3) . . . . ?
C15 C16 C17 C12 -0.7(5) . . . . ?
C7 C8 C18 C19 -67.1(4) . . . . ?
C9 C8 C18 C19 110.3(3) . . . . ?
C7 C8 C18 C10 171.5(3) . . . . ?
C9 C8 C18 C10 -11.1(3) . . . . ?
O4 C10 C18 C8 18.8(2) . . . . ?
C11 C10 C18 C8 -97.8(2) . . . . ?
O4 C10 C18 C19 -104.0(2) . . . . ?
C11 C10 C18 C19 139.5(2) . . . . ?
C8 C18 C19 C24 -31.2(4) . . . . ?
C10 C18 C19 C24 81.6(3) . . . . ?
C8 C18 C19 C20 151.0(3) . . . . ?
C10 C18 C19 C20 -96.2(3) . . . . ?
C24 C19 C20 C21 -2.6(5) . . . . ?
C18 C19 C20 C21 175.3(3) . . . . ?
C19 C20 C21 C22 2.7(6) . . . . ?
C20 C21 C22 O6 -180.0(3) . . . . ?
C20 C21 C22 C23 -1.4(6) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
O6 C22 C23 C24 178.7(3) . . . . ?
C20 C19 C24 C23 1.5(4) . . . . ?
C18 C19 C24 C23 -176.3(3) . . . . ?
C22 C23 C24 C19 -0.3(5) . . . . ?
O4 C9 N1 C1 -178.6(2) . . . . ?
C8 C9 N1 C1 -0.4(4) . . . . ?
C6 C1 N1 C9 2.4(4) . . . . ?
N2 C1 N1 C9 -178.7(2) . . . . ?
O1 C3 N2 C1 -179.1(3) . . . . ?
N3 C3 N2 C1 3.3(4) . . . . ?
O1 C3 N2 C2 -5.2(4) . . . . ?
N3 C3 N2 C2 177.2(3) . . . . ?
N1 C1 N2 C3 177.7(2) . . . . ?
C6 C1 N2 C3 -3.3(4) . . . . ?
N1 C1 N2 C2 4.0(4) . . . . ?
C6 C1 N2 C2 -177.0(3) . . . . ?
O1 C3 N3 C5 -178.5(3) . . . . ?
N2 C3 N3 C5 -0.9(4) . . . . ?
O1 C3 N3 C4 3.8(4) . . . . ?
N2 C3 N3 C4 -178.6(3) . . . . ?
O2 C5 N3 C3 177.8(3) . . . . ?
C6 C5 N3 C3 -1.3(4) . . . . ?
O2 C5 N3 C4 -4.5(4) . . . . ?
C6 C5 N3 C4 176.3(3) . . . . ?
N1 C9 O4 C10 -167.5(2) . . . . ?
C8 C9 O4 C10 14.0(3) . . . . ?
C11 C10 O4 C9 96.3(2) . . . . ?
C18 C10 O4 C9 -20.7(3) . . . . ?
C21 C22 O6 C25 -176.6(3) . . . . ?
C23 C22 O6 C25 4.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.048
_database_code_depnum_ccdc_archive 'CCDC 955501'