# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_is_dkp070
_database_code_depnum_ccdc_archive 'CCDC 1019590'
_audit_update_record             
;
2014-08-15 deposited with the CCDC.
2015-02-11 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;\
(E)-3-(2-(4-Nitrophenyl)-2-oxoethylidene)-1-(2,3,4-tri-O-acetyl-β-L-\
rhamno-pyranosyl)indolin-2-one
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H26 N2 O11'
_chemical_formula_sum            'C28 H26 N2 O11'
_chemical_formula_weight         566.51
_chemical_absolute_configuration syn

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'

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19

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

_cell_length_a                   7.6844(3)
_cell_length_b                   16.3169(6)
_cell_length_c                   22.2670(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2791.96(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6176
_cell_measurement_theta_min      4.993
_cell_measurement_theta_max      48.346

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.81
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9196
_exptl_absorpt_correction_T_max  0.9895
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius Apex X8-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31760
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         29.98
_reflns_number_total             8128
_reflns_number_gt                5740
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 1.00Å 
 (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 1.5 
 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine.
 
 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 > 2σ(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)+(0.0543P)²+0.0000P] 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   1.5(7)
_refine_ls_number_reflns         8128
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1084
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 -0.5271(2) 0.23759(10) 0.17050(7) 0.0553(4) Uani 1 1 d . . .
O2 O 0.90165(16) 0.88668(7) 0.21235(5) 0.0306(3) Uani 1 1 d . . .
O3 O 1.0058(3) 0.93753(10) 0.12565(7) 0.0619(5) Uani 1 1 d . . .
O4 O -0.4874(2) 0.17348(9) 0.08667(7) 0.0576(4) Uani 1 1 d . . .
O5 O 0.3261(2) 0.33856(10) 0.05689(7) 0.0595(5) Uani 1 1 d . . .
O6 O 0.37968(15) 0.56187(8) 0.22012(5) 0.0334(3) Uani 1 1 d . . .
O7 O 0.85615(14) 0.66524(7) 0.18933(6) 0.0289(3) Uani 1 1 d . . .
O8 O 0.58362(16) 0.87872(7) 0.15289(5) 0.0326(3) Uani 1 1 d . . .
O9 O 0.39383(18) 0.91038(8) 0.22616(6) 0.0411(3) Uani 1 1 d . . .
O10 O 0.62004(15) 0.72856(8) 0.09681(5) 0.0310(3) Uani 1 1 d . . .
O11 O 0.35691(19) 0.67318(10) 0.07779(6) 0.0518(4) Uani 1 1 d . . .
N1 N -0.4389(2) 0.21972(10) 0.12660(7) 0.0431(4) Uani 1 1 d . . .
N2 N 0.62876(18) 0.58022(9) 0.16406(6) 0.0278(3) Uani 1 1 d . . .
C1 C -0.2641(3) 0.25656(12) 0.12076(8) 0.0373(4) Uani 1 1 d . . .
C2 C -0.1495(3) 0.22404(14) 0.07953(10) 0.0532(6) Uani 1 1 d . . .
H2 H -0.1815 0.1784 0.0555 0.064 Uiso 1 1 calc R . .
C3 C 0.0139(3) 0.25966(14) 0.07403(10) 0.0519(6) Uani 1 1 d . . .
H3 H 0.0954 0.2377 0.0463 0.062 Uiso 1 1 calc R . .
C4 C 0.0592(3) 0.32742(11) 0.10891(8) 0.0349(4) Uani 1 1 d . . .
C5 C 0.2362(3) 0.36456(12) 0.09818(8) 0.0381(4) Uani 1 1 d . . .
C6 C 0.2974(2) 0.43082(11) 0.13798(8) 0.0332(4) Uani 1 1 d . . .
H6 H 0.2266 0.4427 0.1719 0.040 Uiso 1 1 calc R . .
C7 C 0.4424(2) 0.47645(11) 0.13169(7) 0.0299(4) Uani 1 1 d . . .
C8 C 0.4735(2) 0.54273(10) 0.17824(8) 0.0272(3) Uani 1 1 d . . .
C9 C 0.6729(2) 0.65829(10) 0.19172(8) 0.0255(4) Uani 1 1 d . . .
H9 H 0.6356 0.6572 0.2347 0.031 Uiso 1 1 calc R . .
C10 C 0.5815(2) 0.72945(11) 0.16002(7) 0.0259(3) Uani 1 1 d . . .
H10 H 0.4529 0.7253 0.1662 0.031 Uiso 1 1 calc R . .
C11 C 0.6481(2) 0.80947(10) 0.18633(8) 0.0266(3) Uani 1 1 d . . .
H11 H 0.6109 0.8141 0.2292 0.032 Uiso 1 1 calc R . .
C12 C 0.8457(2) 0.81259(10) 0.18251(8) 0.0259(3) Uani 1 1 d . . .
H12 H 0.8839 0.8130 0.1396 0.031 Uiso 1 1 calc R . .
C13 C 0.9741(2) 0.94630(11) 0.17768(9) 0.0346(4) Uani 1 1 d . . .
C14 C -0.2239(3) 0.32311(12) 0.15617(8) 0.0359(4) Uani 1 1 d . . .
H14 H -0.3052 0.3441 0.1844 0.043 Uiso 1 1 calc R . .
C15 C -0.0604(2) 0.35858(11) 0.14939(8) 0.0343(4) Uani 1 1 d . . .
H15 H -0.0304 0.4050 0.1730 0.041 Uiso 1 1 calc R . .
C16 C 0.9240(2) 0.73931(10) 0.21538(8) 0.0274(3) Uani 1 1 d . . .
H16 H 0.8942 0.7418 0.2591 0.033 Uiso 1 1 calc R . .
C17 C 1.0084(3) 1.02164(12) 0.21401(10) 0.0426(5) Uani 1 1 d . . .
H17A H 1.1051 1.0113 0.2417 0.064 Uiso 1 1 calc R . .
H17B H 0.9040 1.0359 0.2370 0.064 Uiso 1 1 calc R . .
H17C H 1.0387 1.0670 0.1872 0.064 Uiso 1 1 calc R . .
C18 C 0.4637(2) 0.92698(11) 0.17996(8) 0.0295(4) Uani 1 1 d . . .
C19 C 0.4338(3) 1.00253(13) 0.14361(9) 0.0450(5) Uani 1 1 d . . .
H19A H 0.3293 0.9955 0.1189 0.068 Uiso 1 1 calc R . .
H19B H 0.5344 1.0123 0.1175 0.068 Uiso 1 1 calc R . .
H19C H 0.4179 1.0495 0.1705 0.068 Uiso 1 1 calc R . .
C20 C 0.4932(3) 0.69889(13) 0.05956(8) 0.0390(4) Uani 1 1 d . . .
C21 C 0.5494(4) 0.70213(17) -0.00446(9) 0.0620(7) Uani 1 1 d . . .
H21A H 0.4471 0.6982 -0.0306 0.093 Uiso 1 1 calc R . .
H21B H 0.6283 0.6563 -0.0128 0.093 Uiso 1 1 calc R . .
H21C H 0.6097 0.7540 -0.0121 0.093 Uiso 1 1 calc R . .
C22 C 1.1196(2) 0.73475(13) 0.20737(9) 0.0373(4) Uani 1 1 d . . .
H22A H 1.1665 0.6908 0.2326 0.056 Uiso 1 1 calc R . .
H22B H 1.1720 0.7871 0.2192 0.056 Uiso 1 1 calc R . .
H22C H 1.1468 0.7234 0.1652 0.056 Uiso 1 1 calc R . .
C23 C 0.7003(2) 0.54503(11) 0.11098(8) 0.0314(4) Uani 1 1 d . . .
C24 C 0.8567(3) 0.56365(13) 0.08284(9) 0.0410(5) Uani 1 1 d . . .
H24 H 0.9305 0.6060 0.0973 0.049 Uiso 1 1 calc R . .
C25 C 0.9006(3) 0.51735(14) 0.03238(10) 0.0501(5) Uani 1 1 d . . .
H25 H 1.0067 0.5287 0.0121 0.060 Uiso 1 1 calc R . .
C26 C 0.7951(3) 0.45588(13) 0.01101(9) 0.0481(6) Uani 1 1 d . . .
H26 H 0.8290 0.4256 -0.0235 0.058 Uiso 1 1 calc R . .
C27 C 0.6390(3) 0.43775(13) 0.03962(8) 0.0405(5) Uani 1 1 d . . .
H27 H 0.5660 0.3954 0.0247 0.049 Uiso 1 1 calc R . .
C28 C 0.5904(2) 0.48216(11) 0.09049(8) 0.0314(4) Uani 1 1 d . . .


#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 1.225(2) . ?
O2 C13 1.361(2) . ?
O2 C12 1.445(2) . ?
O3 C13 1.193(2) . ?
O4 N1 1.224(2) . ?
O5 C5 1.226(2) . ?
O6 C8 1.2197(19) . ?
O7 C9 1.4134(19) . ?
O7 C16 1.439(2) . ?
O8 C18 1.354(2) . ?
O8 C11 1.4411(19) . ?
O9 C18 1.192(2) . ?
O10 C20 1.369(2) . ?
O10 C10 1.438(2) . ?
O11 C20 1.199(2) . ?
N1 C1 1.478(3) . ?
N2 C8 1.377(2) . ?
N2 C23 1.424(2) . ?
N2 C9 1.455(2) . ?
C1 C14 1.377(3) . ?
C1 C2 1.378(3) . ?
C2 C3 1.389(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(3) . ?
C3 H3 0.9500 . ?
C4 C15 1.384(3) . ?
C4 C5 1.508(3) . ?
C5 C6 1.475(3) . ?
C6 C7 1.348(3) . ?
C6 H6 0.9500 . ?
C7 C28 1.464(2) . ?
C7 C8 1.517(2) . ?
C9 C10 1.530(2) . ?
C9 H9 1.0000 . ?
C10 C11 1.520(2) . ?
C10 H10 1.0000 . ?
C11 C12 1.522(2) . ?
C11 H11 1.0000 . ?
C12 C16 1.526(2) . ?
C12 H12 1.0000 . ?
C13 C17 1.495(3) . ?
C14 C15 1.391(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C22 1.516(2) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.493(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.491(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.389(3) . ?
C23 C28 1.405(3) . ?
C24 C25 1.395(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(2) . ?
C27 H27 0.9500 . ?

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
C13 O2 C12 117.32(13) . . ?
C9 O7 C16 114.41(12) . . ?
C18 O8 C11 117.39(13) . . ?
C20 O10 C10 116.73(13) . . ?
O4 N1 O1 123.91(18) . . ?
O4 N1 C1 117.63(17) . . ?
O1 N1 C1 118.46(16) . . ?
C8 N2 C23 110.21(14) . . ?
C8 N2 C9 119.59(13) . . ?
C23 N2 C9 127.89(14) . . ?
C14 C1 C2 122.79(19) . . ?
C14 C1 N1 118.33(18) . . ?
C2 C1 N1 118.87(17) . . ?
C1 C2 C3 118.36(18) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C4 120.5(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C15 C4 C3 119.21(18) . . ?
C15 C4 C5 123.67(16) . . ?
C3 C4 C5 117.08(17) . . ?
O5 C5 C6 121.64(18) . . ?
O5 C5 C4 119.22(17) . . ?
C6 C5 C4 119.14(16) . . ?
C7 C6 C5 127.32(17) . . ?
C7 C6 H6 116.3 . . ?
C5 C6 H6 116.3 . . ?
C6 C7 C28 137.95(17) . . ?
C6 C7 C8 116.96(15) . . ?
C28 C7 C8 105.09(15) . . ?
O6 C8 N2 125.01(16) . . ?
O6 C8 C7 127.72(15) . . ?
N2 C8 C7 107.25(14) . . ?
O7 C9 N2 106.66(13) . . ?
O7 C9 C10 112.29(13) . . ?
N2 C9 C10 111.22(13) . . ?
O7 C9 H9 108.9 . . ?
N2 C9 H9 108.9 . . ?
C10 C9 H9 108.9 . . ?
O10 C10 C11 108.46(13) . . ?
O10 C10 C9 110.44(13) . . ?
C11 C10 C9 108.62(13) . . ?
O10 C10 H10 109.8 . . ?
C11 C10 H10 109.8 . . ?
C9 C10 H10 109.8 . . ?
O8 C11 C10 111.01(13) . . ?
O8 C11 C12 106.73(14) . . ?
C10 C11 C12 110.08(14) . . ?
O8 C11 H11 109.7 . . ?
C10 C11 H11 109.7 . . ?
C12 C11 H11 109.7 . . ?
O2 C12 C11 107.42(13) . . ?
O2 C12 C16 108.51(13) . . ?
C11 C12 C16 109.91(14) . . ?
O2 C12 H12 110.3 . . ?
C11 C12 H12 110.3 . . ?
C16 C12 H12 110.3 . . ?
O3 C13 O2 123.30(17) . . ?
O3 C13 C17 126.03(18) . . ?
O2 C13 C17 110.67(16) . . ?
C1 C14 C15 117.94(18) . . ?
C1 C14 H14 121.0 . . ?
C15 C14 H14 121.0 . . ?
C4 C15 C14 121.16(17) . . ?
C4 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
O7 C16 C22 105.71(14) . . ?
O7 C16 C12 108.79(13) . . ?
C22 C16 C12 111.93(15) . . ?
O7 C16 H16 110.1 . . ?
C22 C16 H16 110.1 . . ?
C12 C16 H16 110.1 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O9 C18 O8 123.99(15) . . ?
O9 C18 C19 125.91(16) . . ?
O8 C18 C19 110.11(15) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O11 C20 O10 122.75(17) . . ?
O11 C20 C21 126.11(19) . . ?
O10 C20 C21 111.13(18) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C22 H22A 109.5 . . ?
C16 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C16 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 122.23(17) . . ?
C24 C23 N2 128.32(18) . . ?
C28 C23 N2 109.38(15) . . ?
C23 C24 C25 117.0(2) . . ?
C23 C24 H24 121.5 . . ?
C25 C24 H24 121.5 . . ?
C26 C25 C24 122.08(19) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C27 120.38(18) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 119.50(19) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C23 118.80(17) . . ?
C27 C28 C7 133.12(18) . . ?
C23 C28 C7 108.05(14) . . ?

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
O4 N1 C1 C14 164.11(18) . . . . ?
O1 N1 C1 C14 -15.2(3) . . . . ?
O4 N1 C1 C2 -14.7(3) . . . . ?
O1 N1 C1 C2 165.9(2) . . . . ?
C14 C1 C2 C3 0.6(3) . . . . ?
N1 C1 C2 C3 179.4(2) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C2 C3 C4 C15 0.3(3) . . . . ?
C2 C3 C4 C5 -177.4(2) . . . . ?
C15 C4 C5 O5 -172.0(2) . . . . ?
C3 C4 C5 O5 5.7(3) . . . . ?
C15 C4 C5 C6 8.5(3) . . . . ?
C3 C4 C5 C6 -173.83(19) . . . . ?
O5 C5 C6 C7 7.7(3) . . . . ?
C4 C5 C6 C7 -172.80(18) . . . . ?
C5 C6 C7 C28 -1.5(4) . . . . ?
C5 C6 C7 C8 178.40(18) . . . . ?
C23 N2 C8 O6 -177.32(16) . . . . ?
C9 N2 C8 O6 -13.2(3) . . . . ?
C23 N2 C8 C7 1.33(18) . . . . ?
C9 N2 C8 C7 165.42(14) . . . . ?
C6 C7 C8 O6 -2.6(3) . . . . ?
C28 C7 C8 O6 177.34(17) . . . . ?
C6 C7 C8 N2 178.82(16) . . . . ?
C28 C7 C8 N2 -1.26(18) . . . . ?
C16 O7 C9 N2 -179.57(13) . . . . ?
C16 O7 C9 C10 58.37(18) . . . . ?
C8 N2 C9 O7 156.74(14) . . . . ?
C23 N2 C9 O7 -42.3(2) . . . . ?
C8 N2 C9 C10 -80.51(18) . . . . ?
C23 N2 C9 C10 80.5(2) . . . . ?
C20 O10 C10 C11 -138.55(15) . . . . ?
C20 O10 C10 C9 102.52(16) . . . . ?
O7 C9 C10 O10 64.47(17) . . . . ?
N2 C9 C10 O10 -54.97(17) . . . . ?
O7 C9 C10 C11 -54.36(17) . . . . ?
N2 C9 C10 C11 -173.79(13) . . . . ?
C18 O8 C11 C10 109.54(16) . . . . ?
C18 O8 C11 C12 -130.50(15) . . . . ?
O10 C10 C11 O8 52.39(17) . . . . ?
C9 C10 C11 O8 172.46(12) . . . . ?
O10 C10 C11 C12 -65.56(17) . . . . ?
C9 C10 C11 C12 54.51(17) . . . . ?
C13 O2 C12 C11 -112.65(16) . . . . ?
C13 O2 C12 C16 128.56(15) . . . . ?
O8 C11 C12 O2 63.89(17) . . . . ?
C10 C11 C12 O2 -175.55(12) . . . . ?
O8 C11 C12 C16 -178.23(12) . . . . ?
C10 C11 C12 C16 -57.67(18) . . . . ?
C12 O2 C13 O3 -6.3(3) . . . . ?
C12 O2 C13 C17 174.35(15) . . . . ?
C2 C1 C14 C15 0.3(3) . . . . ?
N1 C1 C14 C15 -178.54(16) . . . . ?
C3 C4 C15 C14 0.6(3) . . . . ?
C5 C4 C15 C14 178.13(17) . . . . ?
C1 C14 C15 C4 -0.8(3) . . . . ?
C9 O7 C16 C22 -179.27(15) . . . . ?
C9 O7 C16 C12 -58.91(17) . . . . ?
O2 C12 C16 O7 174.80(12) . . . . ?
C11 C12 C16 O7 57.60(17) . . . . ?
O2 C12 C16 C22 -68.76(18) . . . . ?
C11 C12 C16 C22 174.03(15) . . . . ?
C11 O8 C18 O9 -9.3(2) . . . . ?
C11 O8 C18 C19 170.63(15) . . . . ?
C10 O10 C20 O11 -1.4(3) . . . . ?
C10 O10 C20 C21 179.51(17) . . . . ?
C8 N2 C23 C24 -177.96(19) . . . . ?
C9 N2 C23 C24 19.6(3) . . . . ?
C8 N2 C23 C28 -0.9(2) . . . . ?
C9 N2 C23 C28 -163.32(16) . . . . ?
C28 C23 C24 C25 0.5(3) . . . . ?
N2 C23 C24 C25 177.27(19) . . . . ?
C23 C24 C25 C26 0.0(3) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C26 C27 C28 C23 0.8(3) . . . . ?
C26 C27 C28 C7 -176.9(2) . . . . ?
C24 C23 C28 C27 -0.9(3) . . . . ?
N2 C23 C28 C27 -178.21(16) . . . . ?
C24 C23 C28 C7 177.32(17) . . . . ?
N2 C23 C28 C7 0.0(2) . . . . ?
C6 C7 C28 C27 -1.5(4) . . . . ?
C8 C7 C28 C27 178.6(2) . . . . ?
C6 C7 C28 C23 -179.4(2) . . . . ?
C8 C7 C28 C23 0.73(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        29.98
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.045

#=====================  End of is_dkp070 ================================

#=====================  End of CIF submission =================================

