# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Org.Biomol.Chem.
_journal_coden_cambridge         0177
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       jzhou@chem.ecnu.edu.cn
_publ_contact_author_name        'Jian Zhou'
loop_
_publ_author_name
'Jian Zhou'
'Cong-Bon Ji'
'Yun-Lin Liu'
'Xiao-Li Zhao'
'Hao-Yang Wang'
'Yin-Long Guo'

data_z
_database_code_depnum_ccdc_archive 'CCDC 833516'
#TrackingRef 'Z.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H29 N3 O8'
_chemical_formula_weight         391.42

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2865(5)
_cell_length_b                   10.1783(5)
_cell_length_c                   12.8619(7)
_cell_angle_alpha                86.696(2)
_cell_angle_beta                 80.581(2)
_cell_angle_gamma                63.553(2)
_cell_volume                     1073.65(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             420
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9641
_exptl_absorpt_correction_T_max  0.9837
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12281
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3749
_reflns_number_gt                2776
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0458P)^2^+0.4344P] 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         3749
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1107
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
O1 O 1.0090(2) -0.14303(17) 0.37544(13) 0.0613(5) Uani 1 1 d . . .
O2 O 1.10101(17) 0.01244(18) 0.39854(11) 0.0518(4) Uani 1 1 d . . .
O3 O 1.08091(15) 0.06520(16) 0.17532(10) 0.0425(4) Uani 1 1 d . . .
O4 O 0.82029(15) 0.20487(14) 0.15275(9) 0.0363(3) Uani 1 1 d . . .
O5 O 0.62185(15) -0.07266(14) 0.26740(10) 0.0364(3) Uani 1 1 d . . .
O6 O 0.86262(15) -0.09333(15) 0.17600(10) 0.0398(3) Uani 1 1 d . . .
O7 O 0.35837(15) 0.17935(14) 0.48000(11) 0.0431(4) Uani 1 1 d . . .
O8 O 0.44635(14) 0.27440(13) 0.33391(10) 0.0339(3) Uani 1 1 d . . .
N1 N 1.00414(19) -0.0217(2) 0.36865(12) 0.0397(4) Uani 1 1 d . . .
N2 N 0.73545(17) 0.05723(16) 0.31993(11) 0.0292(3) Uani 1 1 d . . .
N3 N 0.62452(17) 0.08408(17) 0.41264(12) 0.0289(4) Uani 1 1 d . . .
H3A H 0.637(2) 0.006(2) 0.4476(16) 0.035(5) Uiso 1 1 d . . .
C1 C 0.9382(2) 0.1164(2) 0.20540(14) 0.0322(4) Uani 1 1 d . . .
C2 C 0.8617(2) 0.1011(2) 0.31876(14) 0.0298(4) Uani 1 1 d . . .
C3 C 0.7501(2) -0.0447(2) 0.24693(14) 0.0309(4) Uani 1 1 d . . .
C4 C 0.8049(2) 0.2423(2) 0.38076(15) 0.0363(5) Uani 1 1 d . . .
H4A H 0.7151 0.3213 0.3509 0.054 Uiso 1 1 calc R . .
H4B H 0.8953 0.2684 0.3768 0.054 Uiso 1 1 calc R . .
H4C H 0.7676 0.2287 0.4546 0.054 Uiso 1 1 calc R . .
C5 C 0.8694(2) 0.2231(2) 0.04007(14) 0.0380(5) Uani 1 1 d . . .
H5A H 0.9720 0.1350 0.0128 0.046 Uiso 1 1 calc R . .
C6 C 0.7342(3) 0.2327(3) -0.01412(17) 0.0550(6) Uani 1 1 d . . .
H6A H 0.7232 0.1412 -0.0042 0.082 Uiso 1 1 calc R . .
H6B H 0.7588 0.2480 -0.0896 0.082 Uiso 1 1 calc R . .
H6C H 0.6322 0.3150 0.0159 0.082 Uiso 1 1 calc R . .
C7 C 0.8986(3) 0.3570(3) 0.02860(18) 0.0554(6) Uani 1 1 d . . .
H7A H 0.9896 0.3423 0.0648 0.083 Uiso 1 1 calc R . .
H7B H 0.8005 0.4422 0.0599 0.083 Uiso 1 1 calc R . .
H7C H 0.9250 0.3741 -0.0463 0.083 Uiso 1 1 calc R . .
C8 C 0.6208(2) -0.1989(2) 0.21634(16) 0.0393(5) Uani 1 1 d . . .
C9 C 0.6230(3) -0.1748(3) 0.09862(18) 0.0565(6) Uani 1 1 d . . .
H9A H 0.7284 -0.1794 0.0665 0.085 Uiso 1 1 calc R . .
H9B H 0.5359 -0.0783 0.0863 0.085 Uiso 1 1 calc R . .
H9C H 0.6062 -0.2513 0.0671 0.085 Uiso 1 1 calc R . .
C10 C 0.4605(3) -0.1936(3) 0.2691(2) 0.0569(6) Uani 1 1 d . . .
H10A H 0.4630 -0.2105 0.3447 0.085 Uiso 1 1 calc R . .
H10B H 0.4426 -0.2699 0.2381 0.085 Uiso 1 1 calc R . .
H10C H 0.3720 -0.0971 0.2586 0.085 Uiso 1 1 calc R . .
C11 C 0.7631(3) -0.3375(2) 0.24373(18) 0.0493(5) Uani 1 1 d . . .
H11A H 0.8652 -0.3381 0.2082 0.074 Uiso 1 1 calc R . .
H11B H 0.7544 -0.4233 0.2205 0.074 Uiso 1 1 calc R . .
H11C H 0.7617 -0.3406 0.3202 0.074 Uiso 1 1 calc R . .
C12 C 0.4644(2) 0.18050(19) 0.41197(14) 0.0290(4) Uani 1 1 d . . .
C13 C 0.2831(2) 0.3908(2) 0.32128(18) 0.0456(5) Uani 1 1 d . . .
C14 C 0.1786(3) 0.3209(4) 0.3005(3) 0.1013(13) Uani 1 1 d . . .
H14A H 0.2304 0.2570 0.2378 0.152 Uiso 1 1 calc R . .
H14B H 0.0717 0.3974 0.2889 0.152 Uiso 1 1 calc R . .
H14C H 0.1651 0.2626 0.3614 0.152 Uiso 1 1 calc R . .
C15 C 0.2166(5) 0.4918(3) 0.4156(3) 0.1145(14) Uani 1 1 d . . .
H15A H 0.1918 0.4402 0.4774 0.172 Uiso 1 1 calc R . .
H15B H 0.1170 0.5777 0.4027 0.172 Uiso 1 1 calc R . .
H15C H 0.2975 0.5236 0.4284 0.172 Uiso 1 1 calc R . .
C16 C 0.3204(3) 0.4690(3) 0.2258(2) 0.0737(8) Uani 1 1 d . . .
H16A H 0.3639 0.4022 0.1645 0.111 Uiso 1 1 calc R . .
H16B H 0.4012 0.5014 0.2379 0.111 Uiso 1 1 calc R . .
H16C H 0.2205 0.5544 0.2127 0.111 Uiso 1 1 calc R . .

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
O1 0.0753(12) 0.0394(9) 0.0599(11) 0.0067(8) -0.0287(9) -0.0118(8)
O2 0.0330(8) 0.0820(12) 0.0407(8) 0.0115(8) -0.0123(6) -0.0246(8)
O3 0.0278(8) 0.0632(9) 0.0345(8) 0.0027(7) 0.0011(6) -0.0206(7)
O4 0.0342(7) 0.0464(8) 0.0256(7) 0.0072(6) -0.0041(5) -0.0165(6)
O5 0.0292(7) 0.0379(7) 0.0432(8) -0.0077(6) 0.0007(6) -0.0168(6)
O6 0.0359(8) 0.0500(8) 0.0324(7) -0.0088(6) 0.0055(6) -0.0207(7)
O7 0.0310(7) 0.0371(8) 0.0456(8) 0.0107(6) 0.0092(6) -0.0074(6)
O8 0.0301(7) 0.0356(7) 0.0369(7) 0.0131(6) -0.0076(6) -0.0161(6)
N1 0.0338(9) 0.0484(11) 0.0273(9) 0.0028(7) -0.0034(7) -0.0103(8)
N2 0.0269(8) 0.0344(8) 0.0250(8) -0.0018(7) 0.0036(6) -0.0148(7)
N3 0.0267(8) 0.0297(8) 0.0247(8) 0.0041(7) 0.0018(6) -0.0100(7)
C1 0.0302(11) 0.0408(11) 0.0286(10) 0.0017(8) -0.0033(8) -0.0191(9)
C2 0.0243(9) 0.0361(10) 0.0269(10) 0.0044(8) -0.0045(7) -0.0117(8)
C3 0.0277(10) 0.0337(10) 0.0296(10) 0.0011(8) -0.0025(8) -0.0128(8)
C4 0.0344(10) 0.0429(11) 0.0351(11) -0.0018(9) -0.0026(8) -0.0208(9)
C5 0.0468(12) 0.0425(11) 0.0239(10) 0.0044(8) -0.0009(8) -0.0210(10)
C6 0.0658(15) 0.0691(16) 0.0374(12) 0.0089(11) -0.0168(11) -0.0344(13)
C7 0.0804(17) 0.0561(14) 0.0385(12) 0.0065(11) -0.0020(11) -0.0412(13)
C8 0.0402(11) 0.0380(11) 0.0435(12) -0.0066(9) -0.0081(9) -0.0191(9)
C9 0.0630(15) 0.0646(16) 0.0501(14) 0.0001(12) -0.0219(12) -0.0310(13)
C10 0.0473(13) 0.0599(15) 0.0739(17) -0.0077(13) -0.0045(12) -0.0335(12)
C11 0.0515(13) 0.0399(12) 0.0523(14) -0.0024(10) -0.0085(11) -0.0160(10)
C12 0.0304(10) 0.0270(9) 0.0284(10) 0.0021(8) -0.0007(8) -0.0132(8)
C13 0.0345(11) 0.0350(11) 0.0610(14) 0.0180(10) -0.0134(10) -0.0097(9)
C14 0.0625(18) 0.095(2) 0.176(4) 0.073(2) -0.075(2) -0.0503(17)
C15 0.138(3) 0.0439(16) 0.084(2) -0.0006(16) -0.002(2) 0.0240(18)
C16 0.0633(16) 0.0736(18) 0.086(2) 0.0512(16) -0.0331(15) -0.0305(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
O1 N1 1.214(2) . ?
O2 N1 1.218(2) . ?
O3 C1 1.191(2) . ?
O4 C1 1.328(2) . ?
O4 C5 1.473(2) . ?
O5 C3 1.327(2) . ?
O5 C8 1.481(2) . ?
O6 C3 1.203(2) . ?
O7 C12 1.209(2) . ?
O8 C12 1.323(2) . ?
O8 C13 1.478(2) . ?
N1 C2 1.561(2) . ?
N2 C3 1.386(2) . ?
N2 N3 1.3938(19) . ?
N2 C2 1.426(2) . ?
N3 C12 1.371(2) . ?
N3 H3A 0.86(2) . ?
C1 C2 1.545(2) . ?
C2 C4 1.517(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.497(3) . ?
C5 C7 1.499(3) . ?
C5 H5A 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.510(3) . ?
C8 C11 1.515(3) . ?
C8 C9 1.518(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.497(3) . ?
C13 C15 1.498(4) . ?
C13 C16 1.502(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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
C1 O4 C5 116.36(14) . . ?
C3 O5 C8 120.82(14) . . ?
C12 O8 C13 120.43(14) . . ?
O1 N1 O2 125.18(17) . . ?
O1 N1 C2 117.62(16) . . ?
O2 N1 C2 117.19(17) . . ?
C3 N2 N3 119.53(14) . . ?
C3 N2 C2 120.65(14) . . ?
N3 N2 C2 117.06(14) . . ?
C12 N3 N2 119.39(14) . . ?
C12 N3 H3A 113.0(13) . . ?
N2 N3 H3A 113.5(13) . . ?
O3 C1 O4 126.94(17) . . ?
O3 C1 C2 124.05(16) . . ?
O4 C1 C2 108.76(14) . . ?
N2 C2 C4 112.59(14) . . ?
N2 C2 C1 112.05(15) . . ?
C4 C2 C1 109.70(15) . . ?
N2 C2 N1 109.18(14) . . ?
C4 C2 N1 107.94(15) . . ?
C1 C2 N1 105.01(13) . . ?
O6 C3 O5 128.02(18) . . ?
O6 C3 N2 122.66(16) . . ?
O5 C3 N2 109.30(15) . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 C6 105.83(15) . . ?
O4 C5 C7 108.45(16) . . ?
C6 C5 C7 113.99(19) . . ?
O4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C7 C5 H5A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O5 C8 C10 101.85(16) . . ?
O5 C8 C11 108.25(16) . . ?
C10 C8 C11 111.26(18) . . ?
O5 C8 C9 110.04(16) . . ?
C10 C8 C9 111.23(18) . . ?
C11 C8 C9 113.53(18) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O7 C12 O8 126.71(16) . . ?
O7 C12 N3 121.28(16) . . ?
O8 C12 N3 111.90(14) . . ?
O8 C13 C14 109.02(18) . . ?
O8 C13 C15 109.1(2) . . ?
C14 C13 C15 114.6(3) . . ?
O8 C13 C16 102.14(16) . . ?
C14 C13 C16 111.1(2) . . ?
C15 C13 C16 110.0(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

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
C3 N2 N3 C12 -83.2(2) . . . . ?
C2 N2 N3 C12 115.46(18) . . . . ?
C5 O4 C1 O3 10.3(3) . . . . ?
C5 O4 C1 C2 -175.30(14) . . . . ?
C3 N2 C2 C4 162.95(15) . . . . ?
N3 N2 C2 C4 -36.0(2) . . . . ?
C3 N2 C2 C1 38.7(2) . . . . ?
N3 N2 C2 C1 -160.21(15) . . . . ?
C3 N2 C2 N1 -77.18(19) . . . . ?
N3 N2 C2 N1 83.89(18) . . . . ?
O3 C1 C2 N2 -132.13(19) . . . . ?
O4 C1 C2 N2 53.3(2) . . . . ?
O3 C1 C2 C4 102.1(2) . . . . ?
O4 C1 C2 C4 -72.53(18) . . . . ?
O3 C1 C2 N1 -13.7(2) . . . . ?
O4 C1 C2 N1 171.70(15) . . . . ?
O1 N1 C2 N2 17.9(2) . . . . ?
O2 N1 C2 N2 -161.52(15) . . . . ?
O1 N1 C2 C4 140.58(17) . . . . ?
O2 N1 C2 C4 -38.8(2) . . . . ?
O1 N1 C2 C1 -102.44(18) . . . . ?
O2 N1 C2 C1 78.16(19) . . . . ?
C8 O5 C3 O6 14.6(3) . . . . ?
C8 O5 C3 N2 -167.33(14) . . . . ?
N3 N2 C3 O6 -165.54(16) . . . . ?
C2 N2 C3 O6 -4.9(3) . . . . ?
N3 N2 C3 O5 16.3(2) . . . . ?
C2 N2 C3 O5 176.88(14) . . . . ?
C1 O4 C5 C6 142.89(18) . . . . ?
C1 O4 C5 C7 -94.4(2) . . . . ?
C3 O5 C8 C10 175.68(17) . . . . ?
C3 O5 C8 C11 58.3(2) . . . . ?
C3 O5 C8 C9 -66.3(2) . . . . ?
C13 O8 C12 O7 -1.8(3) . . . . ?
C13 O8 C12 N3 -178.07(16) . . . . ?
N2 N3 C12 O7 160.63(17) . . . . ?
N2 N3 C12 O8 -22.9(2) . . . . ?
C12 O8 C13 C14 -62.6(3) . . . . ?
C12 O8 C13 C15 63.3(3) . . . . ?
C12 O8 C13 C16 179.75(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.036