# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       pengyu@lzu.edu.cn
_publ_contact_author_name        'Peng, Yu'
loop_
_publ_author_name
'Yu Peng'
'Ai-Jiang Zhang'
'Ming Dong'
'Ya-Wen Wang'

data_p21n
_database_code_depnum_ccdc_archive 'CCDC 809217'
#TrackingRef 'p21n.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H18 N6 O8'
_chemical_formula_weight         554.47

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)/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                   7.394(5)
_cell_length_b                   23.675(16)
_cell_length_c                   14.376(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.916(8)
_cell_angle_gamma                90.00
_cell_volume                     2493(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1083
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      20.28

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9597
_exptl_absorpt_correction_T_max  0.9650
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11651
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.1079
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         25.20
_reflns_number_total             4404
_reflns_number_gt                2418
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.0284P)^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     SHELXL
_refine_ls_extinction_coef       0.0048(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         4404
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1495
_refine_ls_wR_factor_gt          0.1214
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
C4 C 1.0590(4) 0.18215(13) 0.5633(2) 0.0452(8) Uani 1 1 d . . .
H4 H 1.0650 0.1458 0.5395 0.054 Uiso 1 1 calc R . .
C5 C 1.1287(4) 0.19373(14) 0.6543(2) 0.0501(9) Uani 1 1 d . . .
H5 H 1.1832 0.1650 0.6925 0.060 Uiso 1 1 calc R . .
C1 C 1.0405(5) 0.28748(15) 0.6369(2) 0.0555(9) Uani 1 1 d . . .
H1 H 1.0356 0.3234 0.6625 0.067 Uiso 1 1 calc R . .
C2 C 0.9665(4) 0.27749(13) 0.5456(2) 0.0501(9) Uani 1 1 d . . .
H2 H 0.9072 0.3064 0.5096 0.060 Uiso 1 1 calc R . .
C3 C 0.9800(4) 0.22490(12) 0.50744(19) 0.0342(7) Uani 1 1 d . . .
C6 C 0.9074(4) 0.21853(13) 0.4050(2) 0.0401(8) Uani 1 1 d . . .
C7 C 0.9675(4) 0.12282(14) 0.2298(2) 0.0502(9) Uani 1 1 d . . .
H7 H 1.0463 0.0985 0.2665 0.060 Uiso 1 1 calc R . .
C8 C 0.9097(4) 0.10909(14) 0.1305(2) 0.0470(8) Uani 1 1 d . . .
C9 C 0.9016(4) 0.15063(14) 0.0595(2) 0.0473(8) Uani 1 1 d . . .
C10 C 0.9650(4) 0.20691(14) 0.0739(2) 0.0554(9) Uani 1 1 d . . .
H10 H 1.0159 0.2180 0.1339 0.066 Uiso 1 1 calc R . .
C11 C 0.9534(5) 0.24502(16) 0.0028(3) 0.0635(11) Uani 1 1 d . . .
H11 H 0.9991 0.2813 0.0146 0.076 Uiso 1 1 calc R . .
C12 C 0.8733(5) 0.23044(18) -0.0884(3) 0.0705(11) Uani 1 1 d . . .
H12 H 0.8607 0.2573 -0.1360 0.085 Uiso 1 1 calc R . .
C13 C 0.8157(5) 0.17782(18) -0.1058(3) 0.0710(11) Uani 1 1 d . . .
H13 H 0.7654 0.1681 -0.1666 0.085 Uiso 1 1 calc R . .
C14 C 0.8285(4) 0.13584(15) -0.0343(2) 0.0542(9) Uani 1 1 d . . .
C15 C 0.7732(5) 0.08079(17) -0.0530(2) 0.0673(11) Uani 1 1 d . . .
H15 H 0.7226 0.0717 -0.1140 0.081 Uiso 1 1 calc R . .
C16 C 0.7888(5) 0.03870(16) 0.0136(3) 0.0583(10) Uani 1 1 d . . .
C17 C 0.7355(6) -0.01790(18) -0.0072(3) 0.0803(13) Uani 1 1 d . . .
H17 H 0.6886 -0.0275 -0.0685 0.096 Uiso 1 1 calc R . .
C18 C 0.7512(6) -0.05775(18) 0.0593(4) 0.0862(14) Uani 1 1 d . . .
H18 H 0.7156 -0.0946 0.0438 0.103 Uiso 1 1 calc R . .
C19 C 0.8209(6) -0.04422(17) 0.1522(3) 0.0822(13) Uani 1 1 d . . .
H19 H 0.8326 -0.0723 0.1979 0.099 Uiso 1 1 calc R . .
C20 C 0.8712(5) 0.00921(15) 0.1761(3) 0.0677(11) Uani 1 1 d . . .
H20 H 0.9146 0.0174 0.2384 0.081 Uiso 1 1 calc R . .
C21 C 0.8595(5) 0.05311(14) 0.1086(2) 0.0529(9) Uani 1 1 d . . .
C22 C 0.3968(4) 0.04241(12) 0.3450(2) 0.0393(8) Uani 1 1 d . . .
C23 C 0.4338(4) -0.00959(12) 0.3129(2) 0.0422(8) Uani 1 1 d . . .
H23 H 0.4921 -0.0138 0.2600 0.051 Uiso 1 1 calc R . .
C24 C 0.3824(4) -0.05601(12) 0.3611(2) 0.0429(8) Uani 1 1 d . . .
C25 C 0.3002(4) -0.05043(13) 0.4408(2) 0.0440(8) Uani 1 1 d . . .
H25 H 0.2688 -0.0823 0.4730 0.053 Uiso 1 1 calc R . .
C26 C 0.2650(4) 0.00239(13) 0.4723(2) 0.0388(8) Uani 1 1 d . . .
C27 C 0.3026(4) 0.05414(13) 0.4244(2) 0.0405(8) Uani 1 1 d . . .
N2 N 0.9721(3) 0.17441(10) 0.36134(16) 0.0457(7) Uani 1 1 d . . .
H2A H 1.0487 0.1512 0.3912 0.055 Uiso 1 1 calc R . .
N3 N 0.9118(3) 0.16740(11) 0.26678(16) 0.0461(7) Uani 1 1 d . . .
N1 N 1.1195(4) 0.24527(12) 0.68841(17) 0.0489(7) Uani 1 1 d . . .
H1A H 1.1660 0.2517 0.7456 0.059 Uiso 1 1 calc R . .
N4 N 0.4575(4) 0.09075(12) 0.2938(2) 0.0554(8) Uani 1 1 d . . .
N5 N 0.4209(4) -0.11204(12) 0.3285(2) 0.0571(8) Uani 1 1 d . . .
N6 N 0.1836(4) 0.00478(13) 0.55873(19) 0.0494(7) Uani 1 1 d . . .
O1 O 0.7971(3) 0.25237(9) 0.36661(14) 0.0530(6) Uani 1 1 d . . .
O8 O 0.2555(3) 0.10225(9) 0.44512(15) 0.0540(6) Uani 1 1 d . . .
O2 O 0.5155(4) 0.13206(11) 0.3369(2) 0.0948(10) Uani 1 1 d . . .
O3 O 0.4540(5) 0.08686(12) 0.2105(2) 0.1058(11) Uani 1 1 d . . .
O4 O 0.5145(3) -0.11631(9) 0.26468(18) 0.0686(7) Uani 1 1 d . . .
O5 O 0.3563(4) -0.15295(10) 0.3647(2) 0.0924(10) Uani 1 1 d . . .
O6 O 0.1340(3) -0.03984(10) 0.59069(17) 0.0675(7) Uani 1 1 d . . .
O7 O 0.1686(3) 0.05017(11) 0.59798(16) 0.0675(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
C4 0.060(2) 0.0425(19) 0.0306(18) -0.0051(15) -0.0040(16) 0.0053(16)
C5 0.059(2) 0.054(2) 0.035(2) 0.0035(17) -0.0042(17) 0.0085(17)
C1 0.068(3) 0.054(2) 0.042(2) -0.0136(18) -0.0029(18) 0.0095(19)
C2 0.063(2) 0.047(2) 0.036(2) -0.0043(16) -0.0066(17) 0.0142(17)
C3 0.0358(19) 0.0381(17) 0.0267(16) -0.0039(14) -0.0029(14) 0.0048(14)
C6 0.047(2) 0.0438(19) 0.0287(17) -0.0027(15) 0.0004(15) 0.0039(16)
C7 0.053(2) 0.059(2) 0.038(2) -0.0123(17) 0.0014(17) 0.0055(17)
C8 0.045(2) 0.062(2) 0.0333(19) -0.0124(17) 0.0047(16) -0.0001(16)
C9 0.046(2) 0.060(2) 0.0361(19) -0.0106(17) 0.0057(16) -0.0011(16)
C10 0.054(2) 0.068(2) 0.045(2) -0.0090(19) 0.0072(17) -0.0067(18)
C11 0.065(3) 0.070(3) 0.057(3) -0.005(2) 0.016(2) -0.0147(19)
C12 0.074(3) 0.087(3) 0.052(3) 0.003(2) 0.013(2) -0.007(2)
C13 0.082(3) 0.091(3) 0.038(2) -0.004(2) 0.002(2) -0.007(2)
C14 0.056(2) 0.072(3) 0.034(2) -0.0120(18) 0.0029(17) -0.0060(19)
C15 0.076(3) 0.087(3) 0.037(2) -0.019(2) 0.0006(19) -0.011(2)
C16 0.062(3) 0.065(3) 0.048(2) -0.0234(19) 0.0096(19) -0.0101(19)
C17 0.092(3) 0.076(3) 0.073(3) -0.030(3) 0.008(3) -0.017(2)
C18 0.101(4) 0.064(3) 0.097(4) -0.030(3) 0.024(3) -0.024(2)
C19 0.110(4) 0.070(3) 0.073(3) -0.006(2) 0.036(3) -0.010(2)
C20 0.088(3) 0.065(3) 0.053(2) -0.016(2) 0.022(2) -0.008(2)
C21 0.059(2) 0.060(2) 0.042(2) -0.0095(18) 0.0130(18) -0.0021(18)
C22 0.039(2) 0.0390(18) 0.0383(19) 0.0052(15) -0.0003(15) 0.0007(14)
C23 0.040(2) 0.047(2) 0.0381(19) 0.0008(15) -0.0017(15) 0.0011(15)
C24 0.042(2) 0.0359(18) 0.047(2) -0.0030(16) -0.0072(16) 0.0029(15)
C25 0.045(2) 0.0418(19) 0.042(2) 0.0077(16) -0.0044(16) -0.0044(15)
C26 0.0278(18) 0.052(2) 0.0348(18) 0.0063(15) -0.0024(14) -0.0020(14)
C27 0.0352(19) 0.0422(19) 0.0403(19) 0.0012(16) -0.0084(15) 0.0016(15)
N2 0.0560(19) 0.0518(16) 0.0252(14) -0.0055(12) -0.0083(13) 0.0131(13)
N3 0.0511(18) 0.0615(18) 0.0229(14) -0.0076(13) -0.0052(12) 0.0052(14)
N1 0.0517(19) 0.067(2) 0.0247(14) -0.0084(14) -0.0067(13) -0.0018(14)
N4 0.077(2) 0.0440(18) 0.0473(19) -0.0002(15) 0.0151(16) -0.0032(15)
N5 0.064(2) 0.0462(19) 0.056(2) -0.0062(16) -0.0087(17) 0.0042(16)
N6 0.0405(18) 0.063(2) 0.0421(18) 0.0097(15) -0.0034(14) 0.0009(15)
O1 0.0624(16) 0.0594(15) 0.0327(13) -0.0033(11) -0.0095(11) 0.0194(12)
O8 0.0584(16) 0.0450(14) 0.0581(15) -0.0009(11) 0.0057(12) 0.0125(11)
O2 0.146(3) 0.0602(18) 0.084(2) -0.0134(16) 0.0395(18) -0.0352(17)
O3 0.194(3) 0.0752(19) 0.0507(18) 0.0073(15) 0.025(2) -0.0369(19)
O4 0.0787(19) 0.0573(16) 0.0678(18) -0.0138(13) 0.0036(15) 0.0143(13)
O5 0.145(3) 0.0392(15) 0.094(2) 0.0060(15) 0.0202(19) -0.0093(16)
O6 0.0717(18) 0.0745(17) 0.0581(16) 0.0174(14) 0.0149(13) -0.0128(13)
O7 0.086(2) 0.0677(17) 0.0493(16) -0.0038(13) 0.0114(13) 0.0099(14)

_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
C4 C3 1.371(4) . ?
C4 C5 1.366(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.321(4) . ?
C5 H5 0.9300 . ?
C1 N1 1.330(4) . ?
C1 C2 1.371(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.370(4) . ?
C2 H2 0.9300 . ?
C3 C6 1.503(4) . ?
C6 O1 1.220(3) . ?
C6 N2 1.341(3) . ?
C7 N3 1.275(4) . ?
C7 C8 1.470(4) . ?
C7 H7 0.9300 . ?
C8 C21 1.400(4) . ?
C8 C9 1.413(4) . ?
C9 C10 1.418(4) . ?
C9 C14 1.425(4) . ?
C10 C11 1.358(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.405(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.329(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.424(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(4) . ?
C15 C16 1.376(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.417(5) . ?
C16 C21 1.435(5) . ?
C17 C18 1.337(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.401(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.349(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.416(5) . ?
C20 H20 0.9300 . ?
C22 C23 1.356(4) . ?
C22 C27 1.444(4) . ?
C22 N4 1.465(4) . ?
C23 C24 1.380(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(4) . ?
C24 N5 1.448(4) . ?
C25 C26 1.367(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.451(4) . ?
C26 N6 1.454(4) . ?
C27 O8 1.239(3) . ?
N2 N3 1.381(3) . ?
N2 H2A 0.8600 . ?
N1 H1A 0.8600 . ?
N4 O3 1.198(3) . ?
N4 O2 1.205(3) . ?
N5 O5 1.227(3) . ?
N5 O4 1.227(3) . ?
N6 O7 1.226(3) . ?
N6 O6 1.228(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
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 120.6(3) . . ?
N1 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
N1 C1 C2 119.4(3) . . ?
N1 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 C6 124.4(3) . . ?
C2 C3 C6 116.6(3) . . ?
O1 C6 N2 124.0(3) . . ?
O1 C6 C3 120.2(3) . . ?
N2 C6 C3 115.8(3) . . ?
N3 C7 C8 121.4(3) . . ?
N3 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C21 C8 C9 120.9(3) . . ?
C21 C8 C7 117.4(3) . . ?
C9 C8 C7 121.7(3) . . ?
C8 C9 C10 124.6(3) . . ?
C8 C9 C14 119.0(3) . . ?
C10 C9 C14 116.4(3) . . ?
C11 C10 C9 121.9(3) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 119.3(4) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 122.0(4) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C15 C14 C13 122.0(3) . . ?
C15 C14 C9 118.6(3) . . ?
C13 C14 C9 119.4(3) . . ?
C16 C15 C14 123.6(3) . . ?
C16 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C15 C16 C17 122.9(4) . . ?
C15 C16 C21 118.4(3) . . ?
C17 C16 C21 118.7(4) . . ?
C18 C17 C16 121.4(4) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 120.3(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 121.7(4) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C8 C21 C20 123.5(3) . . ?
C8 C21 C16 119.3(3) . . ?
C20 C21 C16 117.2(3) . . ?
C23 C22 C27 125.8(3) . . ?
C23 C22 N4 116.6(3) . . ?
C27 C22 N4 117.5(3) . . ?
C22 C23 C24 118.1(3) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
C25 C24 C23 121.7(3) . . ?
C25 C24 N5 119.1(3) . . ?
C23 C24 N5 119.2(3) . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 123.9(3) . . ?
C25 C26 N6 116.0(3) . . ?
C27 C26 N6 120.1(3) . . ?
O8 C27 C22 123.3(3) . . ?
O8 C27 C26 125.7(3) . . ?
C22 C27 C26 110.9(3) . . ?
C6 N2 N3 117.9(2) . . ?
C6 N2 H2A 121.1 . . ?
N3 N2 H2A 121.1 . . ?
C7 N3 N2 115.5(3) . . ?
C5 N1 C1 121.9(3) . . ?
C5 N1 H1A 119.1 . . ?
C1 N1 H1A 119.1 . . ?
O3 N4 O2 122.3(3) . . ?
O3 N4 C22 118.5(3) . . ?
O2 N4 C22 119.2(3) . . ?
O5 N5 O4 123.0(3) . . ?
O5 N5 C24 118.7(3) . . ?
O4 N5 C24 118.2(3) . . ?
O7 N6 O6 122.1(3) . . ?
O7 N6 C26 120.1(3) . . ?
O6 N6 C26 117.8(3) . . ?

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
C3 C4 C5 N1 0.4(5) . . . . ?
N1 C1 C2 C3 -2.2(5) . . . . ?
C5 C4 C3 C2 -2.7(4) . . . . ?
C5 C4 C3 C6 176.6(3) . . . . ?
C1 C2 C3 C4 3.6(5) . . . . ?
C1 C2 C3 C6 -175.7(3) . . . . ?
C4 C3 C6 O1 159.9(3) . . . . ?
C2 C3 C6 O1 -20.8(4) . . . . ?
C4 C3 C6 N2 -20.3(4) . . . . ?
C2 C3 C6 N2 159.0(3) . . . . ?
N3 C7 C8 C21 -136.1(3) . . . . ?
N3 C7 C8 C9 42.8(5) . . . . ?
C21 C8 C9 C10 -174.1(3) . . . . ?
C7 C8 C9 C10 7.0(5) . . . . ?
C21 C8 C9 C14 4.6(5) . . . . ?
C7 C8 C9 C14 -174.2(3) . . . . ?
C8 C9 C10 C11 -180.0(3) . . . . ?
C14 C9 C10 C11 1.3(5) . . . . ?
C9 C10 C11 C12 1.6(5) . . . . ?
C10 C11 C12 C13 -3.0(6) . . . . ?
C11 C12 C13 C14 1.5(6) . . . . ?
C12 C13 C14 C15 -178.2(4) . . . . ?
C12 C13 C14 C9 1.4(5) . . . . ?
C8 C9 C14 C15 -2.0(5) . . . . ?
C10 C9 C14 C15 176.9(3) . . . . ?
C8 C9 C14 C13 178.5(3) . . . . ?
C10 C9 C14 C13 -2.7(5) . . . . ?
C13 C14 C15 C16 177.9(3) . . . . ?
C9 C14 C15 C16 -1.7(5) . . . . ?
C14 C15 C16 C17 -178.4(3) . . . . ?
C14 C15 C16 C21 2.6(5) . . . . ?
C15 C16 C17 C18 -179.5(4) . . . . ?
C21 C16 C17 C18 -0.5(6) . . . . ?
C16 C17 C18 C19 0.2(7) . . . . ?
C17 C18 C19 C20 0.7(7) . . . . ?
C18 C19 C20 C21 -1.4(6) . . . . ?
C9 C8 C21 C20 177.5(3) . . . . ?
C7 C8 C21 C20 -3.6(5) . . . . ?
C9 C8 C21 C16 -3.7(5) . . . . ?
C7 C8 C21 C16 175.2(3) . . . . ?
C19 C20 C21 C8 179.8(3) . . . . ?
C19 C20 C21 C16 1.0(5) . . . . ?
C15 C16 C21 C8 0.1(5) . . . . ?
C17 C16 C21 C8 -178.9(3) . . . . ?
C15 C16 C21 C20 179.0(3) . . . . ?
C17 C16 C21 C20 -0.1(5) . . . . ?
C27 C22 C23 C24 -1.9(5) . . . . ?
N4 C22 C23 C24 178.4(3) . . . . ?
C22 C23 C24 C25 -1.6(5) . . . . ?
C22 C23 C24 N5 -179.8(3) . . . . ?
C23 C24 C25 C26 1.3(5) . . . . ?
N5 C24 C25 C26 179.4(3) . . . . ?
C24 C25 C26 C27 2.6(5) . . . . ?
C24 C25 C26 N6 -178.0(3) . . . . ?
C23 C22 C27 O8 -172.3(3) . . . . ?
N4 C22 C27 O8 7.4(4) . . . . ?
C23 C22 C27 C26 5.1(4) . . . . ?
N4 C22 C27 C26 -175.2(3) . . . . ?
C25 C26 C27 O8 171.9(3) . . . . ?
N6 C26 C27 O8 -7.4(5) . . . . ?
C25 C26 C27 C22 -5.4(4) . . . . ?
N6 C26 C27 C22 175.2(3) . . . . ?
O1 C6 N2 N3 0.9(5) . . . . ?
C3 C6 N2 N3 -178.9(2) . . . . ?
C8 C7 N3 N2 178.2(3) . . . . ?
C6 N2 N3 C7 -175.5(3) . . . . ?
C4 C5 N1 C1 1.0(5) . . . . ?
C2 C1 N1 C5 -0.1(5) . . . . ?
C23 C22 N4 O3 34.7(5) . . . . ?
C27 C22 N4 O3 -145.0(3) . . . . ?
C23 C22 N4 O2 -142.5(3) . . . . ?
C27 C22 N4 O2 37.8(4) . . . . ?
C25 C24 N5 O5 10.3(5) . . . . ?
C23 C24 N5 O5 -171.5(3) . . . . ?
C25 C24 N5 O4 -170.9(3) . . . . ?
C23 C24 N5 O4 7.3(4) . . . . ?
C25 C26 N6 O7 170.9(3) . . . . ?
C27 C26 N6 O7 -9.6(4) . . . . ?
C25 C26 N6 O6 -8.0(4) . . . . ?
C27 C26 N6 O6 171.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.046