# 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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
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data_bits01
#TrackingRef '17503_web_deposit_cif_file_0_Dr.AjayK.Sah_1359972933.bits01.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H27 N3 O8'
_chemical_formula_weight         437.45

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   'C 2'

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

_cell_length_a                   29.474(11)
_cell_length_b                   5.5845(18)
_cell_length_c                   14.548(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.92(4)
_cell_angle_gamma                90.00
_cell_volume                     2221.5(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1361
_cell_measurement_theta_min      3.7099
_cell_measurement_theta_max      34.1342

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_min  0.9662
_exptl_absorpt_correction_T_max  0.9730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       \w/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8123
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_sigmaI/netI    0.0997
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.72
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3645
_reflns_number_gt                1652
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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^)+(0.1071P)^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    riding
_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   2(2)
_refine_ls_number_reflns         3645
_refine_ls_number_parameters     287
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1984
_refine_ls_wR_factor_gt          0.1672
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_restrained_S_all      0.893
_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 0.37914(12) 0.2423(8) 0.3547(3) 0.0775(11) Uani 1 1 d . . .
O2 O 0.29652(12) -0.1293(8) 0.4629(2) 0.0827(12) Uani 1 1 d . . .
H102 H 0.3186 -0.0442 0.4992 0.124 Uiso 1 1 calc R . .
O3 O 0.19665(14) -0.2486(14) 0.3899(3) 0.167(3) Uani 1 1 d . . .
H103 H 0.1677 -0.2100 0.3703 0.250 Uiso 1 1 calc R . .
O4 O 0.14613(11) -0.1260(7) 0.1845(3) 0.0822(12) Uani 1 1 d . . .
O5 O 0.24576(11) 0.3029(6) 0.2602(2) 0.0669(10) Uani 1 1 d . . .
O6 O 0.13546(14) 0.1341(8) 0.0533(2) 0.0878(12) Uani 1 1 d . . .
O7 O 0.38899(16) 0.170(3) 0.6207(4) 0.317(8) Uani 1 1 d . . .
O8 O 0.52921(14) 0.2392(10) 0.6287(3) 0.1042(17) Uani 1 1 d . . .
N1 N 0.31647(13) 0.3330(8) 0.3989(3) 0.0617(11) Uani 1 1 d . . .
H1 H 0.3065 0.4290 0.4336 0.074 Uiso 1 1 calc R . .
N2 N 0.43549(15) 0.3637(10) 0.5580(4) 0.0840(16) Uani 1 1 d . . .
H2 H 0.4644 0.3822 0.5577 0.101 Uiso 1 1 calc R . .
C1 C 0.28189(15) 0.1666(8) 0.3354(3) 0.0478(12) Uani 1 1 d . . .
H1A H 0.2986 0.0611 0.3044 0.057 Uiso 1 1 calc R . .
C2 C 0.25977(15) 0.0166(10) 0.3944(3) 0.0585(15) Uani 1 1 d . . .
H2A H 0.2466 0.1240 0.4316 0.070 Uiso 1 1 calc R . .
C3 C 0.21888(15) -0.1414(11) 0.3288(4) 0.0698(16) Uani 1 1 d . . .
H3 H 0.2319 -0.2649 0.2975 0.084 Uiso 1 1 calc R . .
C4 C 0.18406(15) 0.0197(10) 0.2511(3) 0.0560(14) Uani 1 1 d . . .
H4 H 0.1698 0.1367 0.2829 0.067 Uiso 1 1 calc R . .
C5 C 0.20941(16) 0.1469(10) 0.1944(3) 0.0580(13) Uani 1 1 d . . .
H5 H 0.2253 0.0296 0.1661 0.070 Uiso 1 1 calc R . .
C6 C 0.1731(2) 0.2860(12) 0.1133(4) 0.0864(19) Uani 1 1 d . . .
H6A H 0.1593 0.4111 0.1412 0.104 Uiso 1 1 calc R . .
H6B H 0.1891 0.3613 0.0734 0.104 Uiso 1 1 calc R . .
C7 C 0.11220(17) 0.0200(12) 0.1081(4) 0.0819(18) Uani 1 1 d . . .
H7 H 0.0967 0.1377 0.1371 0.098 Uiso 1 1 calc R . .
C8 C 0.0742(2) -0.1523(16) 0.0414(5) 0.127(3) Uani 1 1 d . . .
H8A H 0.0492 -0.0637 -0.0090 0.191 Uiso 1 1 calc R . .
H8B H 0.0597 -0.2406 0.0802 0.191 Uiso 1 1 calc R . .
H8C H 0.0895 -0.2614 0.0110 0.191 Uiso 1 1 calc R . .
C9 C 0.36315(17) 0.3491(9) 0.4080(4) 0.0611(14) Uani 1 1 d . . .
C10 C 0.39645(18) 0.5089(12) 0.4896(4) 0.086(2) Uani 1 1 d . . .
H10 H 0.3775 0.5805 0.5255 0.104 Uiso 1 1 calc R . .
C11 C 0.4179(3) 0.7084(13) 0.4467(7) 0.149(4) Uani 1 1 d . . .
H11A H 0.4415 0.7969 0.4997 0.223 Uiso 1 1 calc R . .
H11B H 0.3922 0.8139 0.4077 0.223 Uiso 1 1 calc R . .
H11C H 0.4336 0.6399 0.4056 0.223 Uiso 1 1 calc R . .
C12 C 0.4299(2) 0.207(2) 0.6199(5) 0.143(5) Uani 1 1 d . . .
C13 C 0.47269(19) 0.079(2) 0.6908(4) 0.127(4) Uani 1 1 d . . .
C14 C 0.51989(18) 0.1005(15) 0.6937(4) 0.086(2) Uani 1 1 d . . .
C15 C 0.55716(19) -0.0369(15) 0.7634(4) 0.098(2) Uani 1 1 d . . .
H15 H 0.5886 -0.0330 0.7628 0.118 Uiso 1 1 calc R . .
C16 C 0.5481(2) -0.171(2) 0.8293(5) 0.164(5) Uani 1 1 d . . .
H16 H 0.5737 -0.2493 0.8780 0.197 Uiso 1 1 calc R . .
C17 C 0.5010(3) -0.195(3) 0.8267(7) 0.293(11) Uani 1 1 d . . .
H17 H 0.4944 -0.2960 0.8708 0.351 Uiso 1 1 calc R . .
C18 C 0.4643(3) -0.067(3) 0.7584(6) 0.247(9) Uani 1 1 d . . .
H18 H 0.4327 -0.0806 0.7576 0.296 Uiso 1 1 calc R . .
C111 C 0.3184(3) 0.3645(17) 0.1067(6) 0.135(3) Uani 1 1 d . . .
H11D H 0.2972 0.2613 0.1253 0.203 Uiso 1 1 calc R . .
H11E H 0.3518 0.3267 0.1459 0.203 Uiso 1 1 calc R . .
H11F H 0.3126 0.3417 0.0378 0.203 Uiso 1 1 calc R . .
C222 C 0.3090(3) 0.603(2) 0.1230(6) 0.113(2) Uani 1 1 d . . .
N111 N 0.3000(4) 0.7874(17) 0.1344(8) 0.195(5) Uani 1 1 d . . .
H108 H 0.557(2) 0.228(13) 0.624(4) 0.11(2) Uiso 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
O1 0.054(2) 0.091(3) 0.086(2) -0.018(2) 0.0246(19) -0.017(2)
O2 0.0541(19) 0.108(3) 0.072(2) 0.036(2) 0.0068(17) 0.002(2)
O3 0.069(3) 0.289(8) 0.139(4) 0.129(5) 0.036(3) -0.021(4)
O4 0.0404(18) 0.099(3) 0.092(2) 0.031(2) 0.0080(19) -0.003(2)
O5 0.063(2) 0.055(2) 0.0581(18) 0.0062(17) -0.0050(16) -0.0033(18)
O6 0.071(2) 0.103(3) 0.068(2) 0.012(2) 0.001(2) -0.011(3)
O7 0.065(3) 0.75(2) 0.161(5) 0.241(9) 0.068(3) 0.137(7)
O8 0.053(2) 0.155(5) 0.109(3) 0.052(3) 0.034(2) 0.035(3)
N1 0.052(2) 0.059(3) 0.065(2) -0.016(2) 0.0109(19) 0.005(2)
N2 0.047(2) 0.114(5) 0.074(3) -0.026(3) 0.003(2) 0.020(3)
C1 0.046(2) 0.043(3) 0.051(3) -0.002(2) 0.014(2) 0.008(2)
C2 0.038(2) 0.096(4) 0.042(2) 0.012(3) 0.015(2) 0.008(3)
C3 0.043(3) 0.097(5) 0.071(3) 0.041(3) 0.024(3) 0.003(3)
C4 0.037(2) 0.076(4) 0.053(3) 0.007(3) 0.014(2) 0.007(3)
C5 0.051(3) 0.072(4) 0.048(3) -0.001(3) 0.015(2) 0.001(3)
C6 0.080(4) 0.080(5) 0.063(3) 0.016(3) -0.015(3) -0.018(4)
C7 0.039(3) 0.101(5) 0.086(4) 0.007(4) 0.000(3) 0.005(3)
C8 0.068(4) 0.129(7) 0.135(6) 0.017(5) -0.019(4) -0.011(5)
C9 0.044(3) 0.048(3) 0.073(4) 0.009(3) 0.001(3) 0.011(3)
C10 0.045(3) 0.084(5) 0.089(4) -0.034(4) -0.022(3) 0.028(3)
C11 0.095(5) 0.060(5) 0.230(9) 0.027(6) -0.012(6) 0.001(4)
C12 0.052(4) 0.312(15) 0.069(4) 0.028(7) 0.027(3) 0.050(6)
C13 0.047(3) 0.276(11) 0.057(3) 0.062(5) 0.019(3) 0.040(5)
C14 0.049(3) 0.155(7) 0.054(3) 0.012(4) 0.020(3) 0.018(4)
C15 0.053(3) 0.159(7) 0.078(4) 0.029(4) 0.020(3) 0.014(4)
C16 0.078(4) 0.298(14) 0.105(5) 0.124(8) 0.021(4) 0.036(7)
C17 0.068(5) 0.65(3) 0.148(7) 0.229(14) 0.027(5) 0.039(11)
C18 0.070(4) 0.55(3) 0.127(6) 0.194(11) 0.044(5) 0.061(9)
C111 0.175(8) 0.109(8) 0.144(6) 0.036(6) 0.085(6) 0.038(6)
C222 0.112(5) 0.094(7) 0.153(7) 0.014(6) 0.072(5) 0.017(5)
N111 0.286(12) 0.090(6) 0.273(10) 0.003(7) 0.180(10) 0.041(7)

_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 C9 1.205(6) . ?
O2 C2 1.423(6) . ?
O2 H102 0.8200 . ?
O3 C3 1.419(6) . ?
O3 H103 0.8200 . ?
O4 C4 1.429(6) . ?
O4 C7 1.439(6) . ?
O5 C1 1.429(5) . ?
O5 C5 1.435(6) . ?
O6 C7 1.386(6) . ?
O6 C6 1.411(7) . ?
O7 C12 1.229(8) . ?
O8 C14 1.328(7) . ?
O8 H108 0.86(6) . ?
N1 C9 1.335(6) . ?
N1 C1 1.433(6) . ?
N1 H1 0.8600 . ?
N2 C12 1.309(10) . ?
N2 C10 1.455(7) . ?
N2 H2 0.8600 . ?
C1 C2 1.510(6) . ?
C1 H1A 0.9800 . ?
C2 C3 1.511(7) . ?
C2 H2A 0.9800 . ?
C3 C4 1.508(6) . ?
C3 H3 0.9800 . ?
C4 C5 1.485(6) . ?
C4 H4 0.9800 . ?
C5 C6 1.482(7) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.521(9) . ?
C7 H7 0.9800 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.516(7) . ?
C10 C11 1.526(10) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.480(9) . ?
C13 C18 1.371(12) . ?
C13 C14 1.381(7) . ?
C14 C15 1.411(8) . ?
C15 C16 1.319(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.364(12) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C111 C222 1.396(12) . ?
C111 H11D 0.9600 . ?
C111 H11E 0.9600 . ?
C111 H11F 0.9600 . ?
C222 N111 1.094(11) . ?

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
C2 O2 H102 109.5 . . ?
C3 O3 H103 109.5 . . ?
C4 O4 C7 110.1(4) . . ?
C1 O5 C5 110.2(3) . . ?
C7 O6 C6 111.3(4) . . ?
C14 O8 H108 118(5) . . ?
C9 N1 C1 124.5(4) . . ?
C9 N1 H1 117.8 . . ?
C1 N1 H1 117.8 . . ?
C12 N2 C10 124.9(5) . . ?
C12 N2 H2 117.5 . . ?
C10 N2 H2 117.5 . . ?
O5 C1 N1 107.2(4) . . ?
O5 C1 C2 112.0(3) . . ?
N1 C1 C2 110.3(3) . . ?
O5 C1 H1A 109.1 . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
O2 C2 C1 109.8(3) . . ?
O2 C2 C3 109.1(4) . . ?
C1 C2 C3 112.1(3) . . ?
O2 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2A 108.6 . . ?
O3 C3 C4 112.1(4) . . ?
O3 C3 C2 107.3(4) . . ?
C4 C3 C2 106.5(4) . . ?
O3 C3 H3 110.3 . . ?
C4 C3 H3 110.3 . . ?
C2 C3 H3 110.3 . . ?
O4 C4 C5 108.9(3) . . ?
O4 C4 C3 108.1(4) . . ?
C5 C4 C3 111.0(3) . . ?
O4 C4 H4 109.6 . . ?
C5 C4 H4 109.6 . . ?
C3 C4 H4 109.6 . . ?
O5 C5 C6 110.5(4) . . ?
O5 C5 C4 109.0(3) . . ?
C6 C5 C4 109.2(4) . . ?
O5 C5 H5 109.4 . . ?
C6 C5 H5 109.4 . . ?
C4 C5 H5 109.4 . . ?
O6 C6 C5 110.2(5) . . ?
O6 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
O6 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
O6 C7 O4 110.8(4) . . ?
O6 C7 C8 109.2(5) . . ?
O4 C7 C8 105.6(5) . . ?
O6 C7 H7 110.4 . . ?
O4 C7 H7 110.4 . . ?
C8 C7 H7 110.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 N1 122.6(4) . . ?
O1 C9 C10 120.1(5) . . ?
N1 C9 C10 117.3(5) . . ?
N2 C10 C9 108.8(5) . . ?
N2 C10 C11 110.1(5) . . ?
C9 C10 C11 110.8(6) . . ?
N2 C10 H10 109.0 . . ?
C9 C10 H10 109.0 . . ?
C11 C10 H10 109.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O7 C12 N2 119.7(7) . . ?
O7 C12 C13 119.7(9) . . ?
N2 C12 C13 120.6(6) . . ?
C18 C13 C14 118.5(6) . . ?
C18 C13 C12 117.0(6) . . ?
C14 C13 C12 124.5(7) . . ?
O8 C14 C13 120.1(5) . . ?
O8 C14 C15 121.1(5) . . ?
C13 C14 C15 118.7(6) . . ?
C16 C15 C14 121.1(5) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.5(7) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 119.1(8) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C13 121.9(7) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
C222 C111 H11D 109.5 . . ?
C222 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C222 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
N111 C222 C111 177.6(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
C5 O5 C1 N1 -179.2(3) . . . . ?
C5 O5 C1 C2 -58.1(4) . . . . ?
C9 N1 C1 O5 -113.9(4) . . . . ?
C9 N1 C1 C2 124.0(5) . . . . ?
O5 C1 C2 O2 175.5(4) . . . . ?
N1 C1 C2 O2 -65.2(5) . . . . ?
O5 C1 C2 C3 54.1(5) . . . . ?
N1 C1 C2 C3 173.4(4) . . . . ?
O2 C2 C3 O3 65.9(5) . . . . ?
C1 C2 C3 O3 -172.3(5) . . . . ?
O2 C2 C3 C4 -173.9(3) . . . . ?
C1 C2 C3 C4 -52.1(5) . . . . ?
C7 O4 C4 C5 -58.6(5) . . . . ?
C7 O4 C4 C3 -179.3(4) . . . . ?
O3 C3 C4 O4 -65.9(6) . . . . ?
C2 C3 C4 O4 177.0(4) . . . . ?
O3 C3 C4 C5 174.7(5) . . . . ?
C2 C3 C4 C5 57.7(5) . . . . ?
C1 O5 C5 C6 -177.3(4) . . . . ?
C1 O5 C5 C4 62.7(5) . . . . ?
O4 C4 C5 O5 176.9(4) . . . . ?
C3 C4 C5 O5 -64.2(5) . . . . ?
O4 C4 C5 C6 56.2(5) . . . . ?
C3 C4 C5 C6 175.0(5) . . . . ?
C7 O6 C6 C5 58.3(7) . . . . ?
O5 C5 C6 O6 -175.5(4) . . . . ?
C4 C5 C6 O6 -55.7(6) . . . . ?
C6 O6 C7 O4 -60.7(6) . . . . ?
C6 O6 C7 C8 -176.6(5) . . . . ?
C4 O4 C7 O6 61.2(5) . . . . ?
C4 O4 C7 C8 179.3(5) . . . . ?
C1 N1 C9 O1 8.7(7) . . . . ?
C1 N1 C9 C10 -171.1(5) . . . . ?
C12 N2 C10 C9 -71.2(8) . . . . ?
C12 N2 C10 C11 167.2(8) . . . . ?
O1 C9 C10 N2 -61.0(7) . . . . ?
N1 C9 C10 N2 118.8(5) . . . . ?
O1 C9 C10 C11 60.2(7) . . . . ?
N1 C9 C10 C11 -120.0(5) . . . . ?
C10 N2 C12 O7 2.1(14) . . . . ?
C10 N2 C12 C13 -176.1(7) . . . . ?
O7 C12 C13 C18 -3.3(16) . . . . ?
N2 C12 C13 C18 174.9(11) . . . . ?
O7 C12 C13 C14 177.3(10) . . . . ?
N2 C12 C13 C14 -4.5(15) . . . . ?
C18 C13 C14 O8 179.3(11) . . . . ?
C12 C13 C14 O8 -1.3(13) . . . . ?
C18 C13 C14 C15 2.5(13) . . . . ?
C12 C13 C14 C15 -178.2(8) . . . . ?
O8 C14 C15 C16 178.5(8) . . . . ?
C13 C14 C15 C16 -4.7(12) . . . . ?
C14 C15 C16 C17 5.3(16) . . . . ?
C15 C16 C17 C18 -4(2) . . . . ?
C16 C17 C18 C13 2(2) . . . . ?
C14 C13 C18 C17 -1(2) . . . . ?
C12 C13 C18 C17 179.5(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.043


_database_code_depnum_ccdc_archive 'CCDC 923074'