

data_global


data_5a
#TrackingRef '19445_web_deposit_cif_file_0_Ying-ChunChen_1365929849.5a.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H22 N4 O5'
_chemical_formula_weight         482.49
_chemical_absolute_configuration ad

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           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

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

_cell_length_a                   6.08870(10)
_cell_length_b                   18.70010(10)
_cell_length_c                   19.54790(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2225.71(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14585
_cell_measurement_theta_min      3.2679
_cell_measurement_theta_max      69.4160

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7528
_exptl_absorpt_correction_T_max  0.8245
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Gemini S Ultra, Oxford Diffraction'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9149
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16749
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.27
_diffrn_reflns_theta_max         69.54
_reflns_number_total             4134
_reflns_number_gt                4095
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd.)'
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd.)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd.)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 (L. J. Farrugia, 2001)'
_computing_publication_material  SHELXL-97

_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)+(0.0407P)²+0.2607P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(12)
_refine_ls_number_reflns         4134
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0672
_refine_ls_wR_factor_gt          0.0669
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.64825(14) 1.22572(4) 0.18053(4) 0.02645(18) Uani 1 1 d . . .
H1 H -0.7467 1.2527 0.1929 0.040 Uiso 1 1 calc R . .
O4 O -1.90216(16) 1.18399(5) 0.49979(5) 0.0362(2) Uani 1 1 d . . .
N4 N -1.83890(17) 1.21617(6) 0.44859(5) 0.0273(2) Uani 1 1 d . . .
O2 O -1.01979(16) 1.04300(5) 0.42632(5) 0.0366(2) Uani 1 1 d . . .
N2 N -1.06777(16) 1.12390(5) 0.31849(5) 0.0232(2) Uani 1 1 d . . .
H2 H -0.9921 1.0894 0.3356 0.028 Uiso 1 1 calc R . .
O3 O -1.26851(17) 1.04058(6) 0.50484(5) 0.0438(3) Uani 1 1 d . . .
N1 N -1.00102(16) 1.15532(5) 0.25781(5) 0.0233(2) Uani 1 1 d . . .
O5 O -1.93927(16) 1.26647(5) 0.42296(5) 0.0385(2) Uani 1 1 d . . .
C9 C -0.6290(2) 1.06746(6) 0.07643(6) 0.0261(2) Uani 1 1 d . . .
H9 H -0.5090 1.0679 0.0430 0.031 Uiso 1 1 calc R . .
N3 N -1.19629(18) 1.06381(5) 0.45110(5) 0.0278(2) Uani 1 1 d . . .
C11 C -0.5435(2) 0.94944(6) 0.12957(6) 0.0297(3) Uani 1 1 d . . .
H11 H -0.5103 0.9025 0.1176 0.036 Uiso 1 1 calc R . .
C16 C -1.25122(19) 1.14688(6) 0.35114(5) 0.0208(2) Uani 1 1 d . . .
C27 C -0.1239(2) 0.89607(6) 0.18620(7) 0.0329(3) Uani 1 1 d . . .
H26 H -0.1395 0.8904 0.1392 0.039 Uiso 1 1 calc R . .
C17 C -1.32115(19) 1.11828(6) 0.41492(5) 0.0228(2) Uani 1 1 d . . .
C8 C -0.55406(18) 1.10473(6) 0.14324(6) 0.0219(2) Uani 1 1 d . . .
H8 H -0.4206 1.1323 0.1339 0.026 Uiso 1 1 calc R . .
C21 C -1.38705(19) 1.19998(6) 0.32146(6) 0.0230(2) Uani 1 1 d . . .
H20 H -1.3474 1.2198 0.2796 0.028 Uiso 1 1 calc R . .
C18 C -1.5133(2) 1.14085(6) 0.44631(6) 0.0238(2) Uani 1 1 d . . .
H17 H -1.5574 1.1211 0.4878 0.029 Uiso 1 1 calc R . .
C12 C -0.44376(19) 0.97907(6) 0.18342(6) 0.0248(2) Uani 1 1 d . . .
C5 C -0.88742(19) 1.16020(6) 0.10163(6) 0.0239(2) Uani 1 1 d . . .
C20 C -1.5748(2) 1.22287(6) 0.35283(6) 0.0239(2) Uani 1 1 d . . .
H19 H -1.6605 1.2583 0.3328 0.029 Uiso 1 1 calc R . .
C22 C -0.2697(2) 0.94088(6) 0.22164(6) 0.0269(2) Uani 1 1 d . . .
C19 C -1.63717(19) 1.19265(6) 0.41535(6) 0.0239(2) Uani 1 1 d . . .
C7 C -0.74016(19) 1.15686(6) 0.16376(5) 0.0217(2) Uani 1 1 d . . .
C24 C -0.0735(2) 0.91173(8) 0.32608(8) 0.0397(3) Uani 1 1 d . . .
H23 H -0.0572 0.9167 0.3731 0.048 Uiso 1 1 calc R . .
C26 C 0.0429(2) 0.86020(7) 0.22009(9) 0.0425(3) Uani 1 1 d . . .
H25 H 0.1373 0.8305 0.1958 0.051 Uiso 1 1 calc R . .
C6 C -1.0672(2) 1.20454(7) 0.09042(6) 0.0292(3) Uani 1 1 d . . .
H6 H -1.1170 1.2351 0.1246 0.035 Uiso 1 1 calc R . .
C14 C -0.7244(2) 1.05591(6) 0.24769(6) 0.0258(2) Uani 1 1 d . . .
H02A H -0.8149 1.0146 0.2375 0.031 Uiso 1 1 calc R . .
H02B H -0.6906 1.0559 0.2962 0.031 Uiso 1 1 calc R . .
C15 C -0.84136(19) 1.12372(6) 0.22799(5) 0.0214(2) Uani 1 1 d . . .
C10 C -0.7074(2) 0.99024(7) 0.08823(6) 0.0320(3) Uani 1 1 d . . .
H10B H -0.8473 0.9908 0.1119 0.038 Uiso 1 1 calc R . .
H10A H -0.7284 0.9667 0.0445 0.038 Uiso 1 1 calc R . .
C13 C -0.51038(19) 1.05422(6) 0.20476(6) 0.0230(2) Uani 1 1 d . . .
H13 H -0.3916 1.0747 0.2323 0.028 Uiso 1 1 calc R . .
C4 C -0.8148(2) 1.11342(6) 0.05124(6) 0.0277(3) Uani 1 1 d . . .
C2 C -1.0958(3) 1.15647(8) -0.02364(7) 0.0403(3) Uani 1 1 d . . .
H12 H -1.1651 1.1561 -0.0660 0.048 Uiso 1 1 calc R . .
C23 C -0.2413(2) 0.94795(7) 0.29232(7) 0.0319(3) Uani 1 1 d . . .
H22 H -0.3358 0.9772 0.3171 0.038 Uiso 1 1 calc R . .
C25 C 0.0694(3) 0.86831(7) 0.28968(9) 0.0435(3) Uani 1 1 d . . .
H24 H 0.1828 0.8447 0.3122 0.052 Uiso 1 1 calc R . .
C1 C -1.1710(2) 1.20218(7) 0.02710(7) 0.0363(3) Uani 1 1 d . . .
H4 H -1.2915 1.2314 0.0187 0.044 Uiso 1 1 calc R . .
C3 C -0.9191(3) 1.11140(8) -0.01205(7) 0.0371(3) Uani 1 1 d . . .
H3 H -0.8710 1.0803 -0.0460 0.045 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.4417(13) . ?
O1 H1 0.8200 . ?
O4 N4 1.2297(14) . ?
N4 O5 1.2285(14) . ?
N4 C19 1.4575(15) . ?
O2 N3 1.2414(14) . ?
N2 C16 1.3564(15) . ?
N2 N1 1.3846(13) . ?
N2 H2 0.8600 . ?
O3 N3 1.2188(13) . ?
N1 C15 1.2783(15) . ?
C9 C4 1.5037(17) . ?
C9 C10 1.5382(16) . ?
C9 C8 1.5491(15) . ?
C9 H9 0.9800 . ?
N3 C17 1.4545(15) . ?
C11 C12 1.3357(17) . ?
C11 C10 1.4934(18) . ?
C11 H11 0.9300 . ?
C16 C21 1.4166(16) . ?
C16 C17 1.4220(15) . ?
C27 C26 1.385(2) . ?
C27 C22 1.4036(17) . ?
C27 H26 0.9300 . ?
C17 C18 1.3871(17) . ?
C8 C7 1.5477(15) . ?
C8 C13 1.5520(15) . ?
C8 H8 0.9800 . ?
C21 C20 1.3659(17) . ?
C21 H20 0.9300 . ?
C18 C19 1.3686(17) . ?
C18 H17 0.9300 . ?
C12 C22 1.4804(17) . ?
C12 C13 1.5210(15) . ?
C5 C4 1.3896(17) . ?
C5 C6 1.3904(17) . ?
C5 C7 1.5110(15) . ?
C20 C19 1.3989(16) . ?
C20 H19 0.9300 . ?
C22 C23 1.3986(18) . ?
C7 C15 1.5297(15) . ?
C24 C25 1.387(2) . ?
C24 C23 1.3923(19) . ?
C24 H23 0.9300 . ?
C26 C25 1.378(2) . ?
C26 H25 0.9300 . ?
C6 C1 1.3906(18) . ?
C6 H6 0.9300 . ?
C14 C15 1.5045(15) . ?
C14 C13 1.5502(16) . ?
C14 H02A 0.9700 . ?
C14 H02B 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10A 0.9700 . ?
C13 H13 0.9800 . ?
C4 C3 1.3912(18) . ?
C2 C3 1.386(2) . ?
C2 C1 1.387(2) . ?
C2 H12 0.9300 . ?
C23 H22 0.9300 . ?
C25 H24 0.9300 . ?
C1 H4 0.9300 . ?
C3 H3 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
C7 O1 H1 109.5 . . ?
O5 N4 O4 123.42(11) . . ?
O5 N4 C19 117.93(10) . . ?
O4 N4 C19 118.63(10) . . ?
C16 N2 N1 120.69(9) . . ?
C16 N2 H2 119.7 . . ?
N1 N2 H2 119.7 . . ?
C15 N1 N2 114.69(9) . . ?
C4 C9 C10 110.63(10) . . ?
C4 C9 C8 103.91(9) . . ?
C10 C9 C8 112.79(9) . . ?
C4 C9 H9 109.8 . . ?
C10 C9 H9 109.8 . . ?
C8 C9 H9 109.8 . . ?
O3 N3 O2 122.48(11) . . ?
O3 N3 C17 118.69(10) . . ?
O2 N3 C17 118.84(10) . . ?
C12 C11 C10 121.22(11) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
N2 C16 C21 120.68(10) . . ?
N2 C16 C17 122.68(10) . . ?
C21 C16 C17 116.61(10) . . ?
C26 C27 C22 121.09(13) . . ?
C26 C27 H26 119.5 . . ?
C22 C27 H26 119.5 . . ?
C18 C17 C16 121.74(10) . . ?
C18 C17 N3 116.04(10) . . ?
C16 C17 N3 122.23(10) . . ?
C7 C8 C9 106.64(9) . . ?
C7 C8 C13 107.94(8) . . ?
C9 C8 C13 115.45(9) . . ?
C7 C8 H8 108.9 . . ?
C9 C8 H8 108.9 . . ?
C13 C8 H8 108.9 . . ?
C20 C21 C16 121.63(10) . . ?
C20 C21 H20 119.2 . . ?
C16 C21 H20 119.2 . . ?
C19 C18 C17 118.98(10) . . ?
C19 C18 H17 120.5 . . ?
C17 C18 H17 120.5 . . ?
C11 C12 C22 121.55(11) . . ?
C11 C12 C13 118.56(11) . . ?
C22 C12 C13 119.88(10) . . ?
C4 C5 C6 120.95(11) . . ?
C4 C5 C7 110.79(10) . . ?
C6 C5 C7 128.20(11) . . ?
C21 C20 C19 119.52(11) . . ?
C21 C20 H19 120.2 . . ?
C19 C20 H19 120.2 . . ?
C23 C22 C27 117.78(12) . . ?
C23 C22 C12 122.77(11) . . ?
C27 C22 C12 119.45(11) . . ?
C18 C19 C20 121.51(11) . . ?
C18 C19 N4 118.73(11) . . ?
C20 C19 N4 119.76(11) . . ?
O1 C7 C5 112.10(9) . . ?
O1 C7 C15 109.37(8) . . ?
C5 C7 C15 115.94(9) . . ?
O1 C7 C8 109.71(9) . . ?
C5 C7 C8 104.61(9) . . ?
C15 C7 C8 104.62(9) . . ?
C25 C24 C23 120.13(13) . . ?
C25 C24 H23 119.9 . . ?
C23 C24 H23 119.9 . . ?
C25 C26 C27 120.30(14) . . ?
C25 C26 H25 119.9 . . ?
C27 C26 H25 119.9 . . ?
C5 C6 C1 118.63(12) . . ?
C5 C6 H6 120.7 . . ?
C1 C6 H6 120.7 . . ?
C15 C14 C13 106.05(9) . . ?
C15 C14 H02A 110.5 . . ?
C13 C14 H02A 110.5 . . ?
C15 C14 H02B 110.5 . . ?
C13 C14 H02B 110.5 . . ?
H02A C14 H02B 108.7 . . ?
N1 C15 C14 129.27(10) . . ?
N1 C15 C7 119.56(10) . . ?
C14 C15 C7 111.15(9) . . ?
C11 C10 C9 110.70(10) . . ?
C11 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
H10B C10 H10A 108.1 . . ?
C12 C13 C14 113.04(9) . . ?
C12 C13 C8 113.30(9) . . ?
C14 C13 C8 105.25(9) . . ?
C12 C13 H13 108.4 . . ?
C14 C13 H13 108.4 . . ?
C8 C13 H13 108.4 . . ?
C5 C4 C3 120.15(12) . . ?
C5 C4 C9 111.54(10) . . ?
C3 C4 C9 128.25(12) . . ?
C3 C2 C1 120.94(12) . . ?
C3 C2 H12 119.5 . . ?
C1 C2 H12 119.5 . . ?
C24 C23 C22 120.86(13) . . ?
C24 C23 H22 119.6 . . ?
C22 C23 H22 119.6 . . ?
C26 C25 C24 119.84(13) . . ?
C26 C25 H24 120.1 . . ?
C24 C25 H24 120.1 . . ?
C2 C1 C6 120.41(13) . . ?
C2 C1 H4 119.8 . . ?
C6 C1 H4 119.8 . . ?
C2 C3 C4 118.91(13) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?

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
C16 N2 N1 C15 -172.22(10) . . . . ?
N1 N2 C16 C21 4.55(16) . . . . ?
N1 N2 C16 C17 -177.35(10) . . . . ?
N2 C16 C17 C18 -177.77(10) . . . . ?
C21 C16 C17 C18 0.41(16) . . . . ?
N2 C16 C17 N3 2.22(17) . . . . ?
C21 C16 C17 N3 -179.60(10) . . . . ?
O3 N3 C17 C18 1.58(16) . . . . ?
O2 N3 C17 C18 -178.05(10) . . . . ?
O3 N3 C17 C16 -178.41(11) . . . . ?
O2 N3 C17 C16 1.96(16) . . . . ?
C4 C9 C8 C7 15.80(11) . . . . ?
C10 C9 C8 C7 -104.05(11) . . . . ?
C4 C9 C8 C13 135.69(10) . . . . ?
C10 C9 C8 C13 15.84(14) . . . . ?
N2 C16 C21 C20 178.68(10) . . . . ?
C17 C16 C21 C20 0.47(16) . . . . ?
C16 C17 C18 C19 -0.80(17) . . . . ?
N3 C17 C18 C19 179.21(10) . . . . ?
C10 C11 C12 C22 -175.54(11) . . . . ?
C10 C11 C12 C13 3.65(18) . . . . ?
C16 C21 C20 C19 -0.92(17) . . . . ?
C26 C27 C22 C23 -0.18(18) . . . . ?
C26 C27 C22 C12 179.14(12) . . . . ?
C11 C12 C22 C23 -145.51(13) . . . . ?
C13 C12 C22 C23 35.30(17) . . . . ?
C11 C12 C22 C27 35.20(17) . . . . ?
C13 C12 C22 C27 -143.98(11) . . . . ?
C17 C18 C19 C20 0.33(17) . . . . ?
C17 C18 C19 N4 -179.98(10) . . . . ?
C21 C20 C19 C18 0.52(17) . . . . ?
C21 C20 C19 N4 -179.17(10) . . . . ?
O5 N4 C19 C18 174.47(11) . . . . ?
O4 N4 C19 C18 -6.95(16) . . . . ?
O5 N4 C19 C20 -5.83(16) . . . . ?
O4 N4 C19 C20 172.75(11) . . . . ?
C4 C5 C7 O1 122.58(11) . . . . ?
C6 C5 C7 O1 -54.41(15) . . . . ?
C4 C5 C7 C15 -110.88(11) . . . . ?
C6 C5 C7 C15 72.14(15) . . . . ?
C4 C5 C7 C8 3.76(12) . . . . ?
C6 C5 C7 C8 -173.22(11) . . . . ?
C9 C8 C7 O1 -132.67(9) . . . . ?
C13 C8 C7 O1 102.71(10) . . . . ?
C9 C8 C7 C5 -12.25(11) . . . . ?
C13 C8 C7 C5 -136.88(9) . . . . ?
C9 C8 C7 C15 110.11(9) . . . . ?
C13 C8 C7 C15 -14.52(11) . . . . ?
C22 C27 C26 C25 -0.4(2) . . . . ?
C4 C5 C6 C1 -1.20(18) . . . . ?
C7 C5 C6 C1 175.51(11) . . . . ?
N2 N1 C15 C14 3.25(17) . . . . ?
N2 N1 C15 C7 -174.85(9) . . . . ?
C13 C14 C15 N1 -165.55(11) . . . . ?
C13 C14 C15 C7 12.68(12) . . . . ?
O1 C7 C15 N1 62.03(13) . . . . ?
C5 C7 C15 N1 -65.88(14) . . . . ?
C8 C7 C15 N1 179.49(10) . . . . ?
O1 C7 C15 C14 -116.40(10) . . . . ?
C5 C7 C15 C14 115.69(11) . . . . ?
C8 C7 C15 C14 1.07(12) . . . . ?
C12 C11 C10 C9 41.89(16) . . . . ?
C4 C9 C10 C11 -165.41(10) . . . . ?
C8 C9 C10 C11 -49.51(13) . . . . ?
C11 C12 C13 C14 80.44(13) . . . . ?
C22 C12 C13 C14 -100.35(12) . . . . ?
C11 C12 C13 C8 -39.20(15) . . . . ?
C22 C12 C13 C8 140.02(11) . . . . ?
C15 C14 C13 C12 -145.25(10) . . . . ?
C15 C14 C13 C8 -21.09(11) . . . . ?
C7 C8 C13 C12 146.25(9) . . . . ?
C9 C8 C13 C12 27.08(14) . . . . ?
C7 C8 C13 C14 22.25(11) . . . . ?
C9 C8 C13 C14 -96.92(11) . . . . ?
C6 C5 C4 C3 1.33(18) . . . . ?
C7 C5 C4 C3 -175.90(11) . . . . ?
C6 C5 C4 C9 -176.04(10) . . . . ?
C7 C5 C4 C9 6.73(14) . . . . ?
C10 C9 C4 C5 107.15(12) . . . . ?
C8 C9 C4 C5 -14.16(13) . . . . ?
C10 C9 C4 C3 -69.95(16) . . . . ?
C8 C9 C4 C3 168.73(13) . . . . ?
C25 C24 C23 C22 0.4(2) . . . . ?
C27 C22 C23 C24 0.14(18) . . . . ?
C12 C22 C23 C24 -179.16(12) . . . . ?
C27 C26 C25 C24 1.0(2) . . . . ?
C23 C24 C25 C26 -1.0(2) . . . . ?
C3 C2 C1 C6 1.2(2) . . . . ?
C5 C6 C1 C2 -0.05(19) . . . . ?
C1 C2 C3 C4 -1.1(2) . . . . ?
C5 C4 C3 C2 -0.2(2) . . . . ?
C9 C4 C3 C2 176.70(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2 O2 0.86 1.98 2.6110(13) 129.2 .

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        69.54
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.129
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.040


