# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

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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.
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#  fide research purposes only. It may contain copyright material
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data_is_dkp045
_audit_creation_method           SHELXL-97

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

# CHEMICAL DATA

_chemical_name_systematic        
;\
1-(2,3,4-Tri-O-acetyl-β-L-rhamnopyranosyl)-3,3-diphenylindolin-\
2-one
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H31 N O8'
_chemical_formula_sum            'C32 H31 N O8'
_chemical_formula_weight         557.58
_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.8591(2)
_cell_length_b                   14.2792(2)
_cell_length_c                   15.2290(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2796.31(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8775
_cell_measurement_theta_min      5.033
_cell_measurement_theta_max      52.542

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9738
_exptl_absorpt_correction_T_max  0.9868
_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            32050
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         30.50
_reflns_number_total             7963
_reflns_number_gt                6199
_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)+(0.0474P)²+0.0114P] 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   -0.7(6)
_refine_ls_number_reflns         7963
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0940
_refine_ls_wR_factor_gt          0.0868
_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

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

# 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
N1 N 0.83530(8) 0.66883(8) 0.83230(8) 0.0271(2) Uani 1 1 d . . .
O1 O 0.90812(9) 0.62365(8) 0.70150(7) 0.0409(3) Uani 1 1 d . . .
O2 O 0.78888(8) 0.55293(7) 0.93074(7) 0.0301(2) Uani 1 1 d . . .
O3 O 0.61139(7) 0.65585(7) 0.88115(6) 0.0287(2) Uani 1 1 d . A .
O4A O 0.5828(9) 0.7646(7) 0.7758(7) 0.0554(17) Uani 0.56(2) 1 d P A 1
C27 C 0.5316(9) 0.7937(8) 0.9207(7) 0.051(3) Uani 0.56(2) 1 d P A 1
H27A H 0.4720 0.8301 0.8994 0.076 Uiso 0.56(2) 1 calc PR A 1
H27B H 0.5859 0.8365 0.9414 0.076 Uiso 0.56(2) 1 calc PR A 1
H27C H 0.5093 0.7532 0.9691 0.076 Uiso 0.56(2) 1 calc PR A 1
O4B O 0.5667(12) 0.7521(10) 0.7741(9) 0.064(3) Uani 0.44(2) 1 d P A 2
C27B C 0.5204(10) 0.7929(8) 0.9250(7) 0.029(2) Uani 0.44(2) 1 d P A 2
H27D H 0.5154 0.8589 0.9081 0.043 Uiso 0.44(2) 1 calc PR A 2
H27E H 0.5624 0.7872 0.9784 0.043 Uiso 0.44(2) 1 calc PR A 2
H27F H 0.4505 0.7680 0.9359 0.043 Uiso 0.44(2) 1 calc PR A 2
O5 O 0.50000(7) 0.50037(7) 0.82072(6) 0.0313(2) Uani 1 1 d . . .
O6 O 0.51775(10) 0.50212(10) 0.67418(8) 0.0538(3) Uani 1 1 d . . .
O7 O 0.60283(8) 0.35976(6) 0.92000(7) 0.0339(2) Uani 1 1 d . . .
O8 O 0.46635(9) 0.38523(8) 1.00892(8) 0.0437(3) Uani 1 1 d . . .
C1 C 0.89750(11) 0.68137(10) 0.75931(9) 0.0292(3) Uani 1 1 d . . .
C2 C 0.94717(10) 0.78044(10) 0.76473(9) 0.0273(3) Uani 1 1 d . . .
C3 C 0.90157(10) 0.81703(10) 0.85024(9) 0.0288(3) Uani 1 1 d . . .
C4 C 0.91249(11) 0.90224(11) 0.89238(11) 0.0354(3) Uani 1 1 d . . .
H4 H 0.9533 0.9506 0.8668 0.043 Uiso 1 1 calc R . .
C5 C 0.86327(12) 0.91637(12) 0.97238(12) 0.0411(4) Uani 1 1 d . . .
H5 H 0.8716 0.9744 1.0022 0.049 Uiso 1 1 calc R . .
C6 C 0.80247(12) 0.84722(12) 1.00911(11) 0.0375(4) Uani 1 1 d . . .
H6 H 0.7700 0.8581 1.0642 0.045 Uiso 1 1 calc R . .
C7 C 0.78782(11) 0.76187(10) 0.96705(9) 0.0315(3) Uani 1 1 d . . .
H7 H 0.7452 0.7145 0.9920 0.038 Uiso 1 1 calc R . .
C8 C 0.83768(10) 0.74840(10) 0.88747(9) 0.0271(3) Uani 1 1 d . . .
C9 C 1.06688(10) 0.77060(10) 0.76444(9) 0.0279(3) Uani 1 1 d . . .
C10 C 1.12987(11) 0.81285(11) 0.82686(10) 0.0343(3) Uani 1 1 d . . .
H10 H 1.0993 0.8438 0.8757 0.041 Uiso 1 1 calc R . .
C11 C 1.23790(11) 0.81009(13) 0.81831(11) 0.0402(4) Uani 1 1 d . . .
H11 H 1.2803 0.8405 0.8607 0.048 Uiso 1 1 calc R . .
C12 C 1.28345(12) 0.76379(12) 0.74924(11) 0.0399(4) Uani 1 1 d . . .
H12 H 1.3570 0.7617 0.7439 0.048 Uiso 1 1 calc R . .
C13 C 1.22124(12) 0.72040(12) 0.68762(11) 0.0406(4) Uani 1 1 d . . .
H13 H 1.2524 0.6880 0.6399 0.049 Uiso 1 1 calc R . .
C14 C 1.11398(12) 0.72354(11) 0.69449(10) 0.0348(3) Uani 1 1 d . . .
H14 H 1.0722 0.6936 0.6514 0.042 Uiso 1 1 calc R . .
C15 C 0.91322(10) 0.84106(10) 0.68672(10) 0.0305(3) Uani 1 1 d . . .
C16 C 0.97098(12) 0.91960(12) 0.66373(12) 0.0443(4) Uani 1 1 d . . .
H16 H 1.0315 0.9347 0.6965 0.053 Uiso 1 1 calc R . .
C17 C 0.94216(14) 0.97618(13) 0.59414(14) 0.0534(5) Uani 1 1 d . . .
H17 H 0.9827 1.0296 0.5796 0.064 Uiso 1 1 calc R . .
C18 C 0.85419(14) 0.95479(14) 0.54583(13) 0.0486(4) Uani 1 1 d . . .
H18 H 0.8350 0.9925 0.4971 0.058 Uiso 1 1 calc R . .
C19 C 0.79442(13) 0.87813(13) 0.56900(11) 0.0453(4) Uani 1 1 d . . .
H19 H 0.7331 0.8641 0.5367 0.054 Uiso 1 1 calc R . .
C20 C 0.82321(11) 0.82145(12) 0.63901(10) 0.0360(3) Uani 1 1 d . . .
H20 H 0.7814 0.7691 0.6545 0.043 Uiso 1 1 calc R . .
C21 C 0.77642(10) 0.58329(9) 0.84315(9) 0.0263(3) Uani 1 1 d . . .
H21 H 0.8072 0.5347 0.8036 0.032 Uiso 1 1 calc R . .
C22 C 0.66081(10) 0.59318(9) 0.82026(9) 0.0264(3) Uani 1 1 d . . .
H22 H 0.6522 0.6163 0.7587 0.032 Uiso 1 1 calc R . .
C23 C 0.61133(10) 0.49699(10) 0.83086(9) 0.0281(3) Uani 1 1 d . . .
H23 H 0.6410 0.4537 0.7858 0.034 Uiso 1 1 calc R . .
C24 C 0.63240(10) 0.45747(9) 0.92135(10) 0.0275(3) Uani 1 1 d . . .
H24 H 0.5912 0.4921 0.9666 0.033 Uiso 1 1 calc R . .
C25 C 0.74848(10) 0.45983(10) 0.94441(10) 0.0301(3) Uani 1 1 d . . .
H25 H 0.7867 0.4149 0.9057 0.036 Uiso 1 1 calc R . .
C26 C 0.57169(11) 0.73732(11) 0.85065(11) 0.0345(3) Uani 1 1 d . . .
C28 C 0.46248(12) 0.49931(11) 0.73742(11) 0.0360(3) Uani 1 1 d . . .
C29 C 0.34659(13) 0.49352(14) 0.73703(12) 0.0490(4) Uani 1 1 d . . .
H29A H 0.3250 0.4296 0.7517 0.074 Uiso 1 1 calc R . .
H29B H 0.3204 0.5100 0.6786 0.074 Uiso 1 1 calc R . .
H29C H 0.3183 0.5372 0.7805 0.074 Uiso 1 1 calc R . .
C30 C 0.51552(11) 0.33362(10) 0.96319(10) 0.0311(3) Uani 1 1 d . . .
C31 C 0.49081(14) 0.23326(11) 0.94533(12) 0.0463(4) Uani 1 1 d . . .
H31A H 0.4544 0.2281 0.8890 0.069 Uiso 1 1 calc R . .
H31B H 0.4463 0.2088 0.9923 0.069 Uiso 1 1 calc R . .
H31C H 0.5555 0.1970 0.9430 0.069 Uiso 1 1 calc R . .
C32 C 0.76870(13) 0.43525(12) 1.03892(11) 0.0427(4) Uani 1 1 d . . .
H32A H 0.7280 0.4767 1.0770 0.064 Uiso 1 1 calc R . .
H32B H 0.8429 0.4430 1.0518 0.064 Uiso 1 1 calc R . .
H32C H 0.7484 0.3701 1.0495 0.064 Uiso 1 1 calc R . .


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

# 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
N1 C1 1.3812(17) . ?
N1 C8 1.4133(18) . ?
N1 C21 1.4466(17) . ?
O1 C1 1.2136(17) . ?
O2 C21 1.4116(17) . ?
O2 C25 1.4424(17) . ?
O3 C26 1.3527(18) . ?
O3 C22 1.4369(16) . ?
O4A C26 1.214(10) . ?
C27 C26 1.432(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O4B C26 1.187(13) . ?
C27B C26 1.531(11) . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
O5 C28 1.3574(18) . ?
O5 C23 1.4406(16) . ?
O6 C28 1.1975(19) . ?
O7 C30 1.3537(17) . ?
O7 C24 1.4462(16) . ?
O8 C30 1.1949(18) . ?
C1 C2 1.5543(19) . ?
C2 C3 1.521(2) . ?
C2 C15 1.533(2) . ?
C2 C9 1.5457(19) . ?
C3 C4 1.383(2) . ?
C3 C8 1.3988(19) . ?
C4 C5 1.388(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(2) . ?
C7 H7 0.9500 . ?
C9 C10 1.387(2) . ?
C9 C14 1.398(2) . ?
C10 C11 1.396(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.390(2) . ?
C15 C20 1.395(2) . ?
C16 C17 1.383(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.5334(18) . ?
C21 H21 1.0000 . ?
C22 C23 1.5223(19) . ?
C22 H22 1.0000 . ?
C23 C24 1.514(2) . ?
C23 H23 1.0000 . ?
C24 C25 1.5337(19) . ?
C24 H24 1.0000 . ?
C25 C32 1.504(2) . ?
C25 H25 1.0000 . ?
C28 C29 1.493(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.493(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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 N1 C8 111.21(11) . . ?
C1 N1 C21 120.29(11) . . ?
C8 N1 C21 128.48(11) . . ?
C21 O2 C25 112.24(11) . . ?
C26 O3 C22 118.75(11) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
C26 C27B H27D 109.5 . . ?
C26 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C28 O5 C23 116.93(11) . . ?
C30 O7 C24 118.51(11) . . ?
O1 C1 N1 124.13(13) . . ?
O1 C1 C2 127.61(12) . . ?
N1 C1 C2 108.25(11) . . ?
C3 C2 C15 111.08(12) . . ?
C3 C2 C9 114.69(11) . . ?
C15 C2 C9 109.43(11) . . ?
C3 C2 C1 101.52(11) . . ?
C15 C2 C1 110.83(11) . . ?
C9 C2 C1 109.05(12) . . ?
C4 C3 C8 119.21(13) . . ?
C4 C3 C2 131.34(14) . . ?
C8 C3 C2 109.44(12) . . ?
C3 C4 C5 119.28(15) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.74(15) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 121.20(15) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 117.56(14) . . ?
C8 C7 H7 121.2 . . ?
C6 C7 H7 121.2 . . ?
C7 C8 C3 121.96(13) . . ?
C7 C8 N1 128.46(13) . . ?
C3 C8 N1 109.57(12) . . ?
C10 C9 C14 118.58(13) . . ?
C10 C9 C2 122.69(13) . . ?
C14 C9 C2 118.52(13) . . ?
C9 C10 C11 120.33(15) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.63(15) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.31(15) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 120.78(16) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C9 120.34(15) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C16 C15 C20 118.30(14) . . ?
C16 C15 C2 119.90(13) . . ?
C20 C15 C2 121.76(13) . . ?
C17 C16 C15 121.41(15) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 119.84(17) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 119.56(17) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.59(15) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 120.27(15) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
O2 C21 N1 107.92(11) . . ?
O2 C21 C22 110.68(11) . . ?
N1 C21 C22 113.81(11) . . ?
O2 C21 H21 108.1 . . ?
N1 C21 H21 108.1 . . ?
C22 C21 H21 108.1 . . ?
O3 C22 C23 107.97(10) . . ?
O3 C22 C21 109.84(11) . . ?
C23 C22 C21 107.34(11) . . ?
O3 C22 H22 110.5 . . ?
C23 C22 H22 110.5 . . ?
C21 C22 H22 110.5 . . ?
O5 C23 C24 106.73(11) . . ?
O5 C23 C22 111.95(11) . . ?
C24 C23 C22 110.99(11) . . ?
O5 C23 H23 109.0 . . ?
C24 C23 H23 109.0 . . ?
C22 C23 H23 109.0 . . ?
O7 C24 C23 107.44(11) . . ?
O7 C24 C25 106.28(11) . . ?
C23 C24 C25 111.99(11) . . ?
O7 C24 H24 110.3 . . ?
C23 C24 H24 110.3 . . ?
C25 C24 H24 110.3 . . ?
O2 C25 C32 106.92(13) . . ?
O2 C25 C24 109.74(11) . . ?
C32 C25 C24 112.47(12) . . ?
O2 C25 H25 109.2 . . ?
C32 C25 H25 109.2 . . ?
C24 C25 H25 109.2 . . ?
O4B C26 O4A 13.1(13) . . ?
O4B C26 O3 120.7(6) . . ?
O4A C26 O3 123.7(5) . . ?
O4B C26 C27 127.7(7) . . ?
O4A C26 C27 124.1(7) . . ?
O3 C26 C27 111.4(4) . . ?
O4B C26 C27B 127.6(7) . . ?
O4A C26 C27B 125.4(7) . . ?
O3 C26 C27B 110.8(5) . . ?
C27 C26 C27B 4.8(9) . . ?
O6 C28 O5 122.70(14) . . ?
O6 C28 C29 126.25(15) . . ?
O5 C28 C29 111.05(14) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O8 C30 O7 123.50(13) . . ?
O8 C30 C31 125.84(14) . . ?
O7 C30 C31 110.66(13) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C32 H32A 109.5 . . ?
C25 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C25 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
C8 N1 C1 O1 -179.36(14) . . . . ?
C21 N1 C1 O1 -0.8(2) . . . . ?
C8 N1 C1 C2 -0.46(15) . . . . ?
C21 N1 C1 C2 178.07(11) . . . . ?
O1 C1 C2 C3 178.63(15) . . . . ?
N1 C1 C2 C3 -0.22(14) . . . . ?
O1 C1 C2 C15 60.58(19) . . . . ?
N1 C1 C2 C15 -118.27(12) . . . . ?
O1 C1 C2 C9 -59.94(19) . . . . ?
N1 C1 C2 C9 121.20(12) . . . . ?
C15 C2 C3 C4 -60.42(19) . . . . ?
C9 C2 C3 C4 64.3(2) . . . . ?
C1 C2 C3 C4 -178.29(15) . . . . ?
C15 C2 C3 C8 118.70(12) . . . . ?
C9 C2 C3 C8 -116.58(13) . . . . ?
C1 C2 C3 C8 0.83(14) . . . . ?
C8 C3 C4 C5 2.6(2) . . . . ?
C2 C3 C4 C5 -178.35(15) . . . . ?
C3 C4 C5 C6 -1.2(2) . . . . ?
C4 C5 C6 C7 -0.6(2) . . . . ?
C5 C6 C7 C8 0.9(2) . . . . ?
C6 C7 C8 C3 0.6(2) . . . . ?
C6 C7 C8 N1 -179.93(14) . . . . ?
C4 C3 C8 C7 -2.4(2) . . . . ?
C2 C3 C8 C7 178.38(13) . . . . ?
C4 C3 C8 N1 178.09(13) . . . . ?
C2 C3 C8 N1 -1.16(15) . . . . ?
C1 N1 C8 C7 -178.47(14) . . . . ?
C21 N1 C8 C7 3.2(2) . . . . ?
C1 N1 C8 C3 1.03(15) . . . . ?
C21 N1 C8 C3 -177.35(13) . . . . ?
C3 C2 C9 C10 -15.5(2) . . . . ?
C15 C2 C9 C10 110.04(15) . . . . ?
C1 C2 C9 C10 -128.57(14) . . . . ?
C3 C2 C9 C14 169.75(13) . . . . ?
C15 C2 C9 C14 -64.67(17) . . . . ?
C1 C2 C9 C14 56.72(17) . . . . ?
C14 C9 C10 C11 1.6(2) . . . . ?
C2 C9 C10 C11 -173.14(14) . . . . ?
C9 C10 C11 C12 -1.5(2) . . . . ?
C10 C11 C12 C13 0.5(2) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
C12 C13 C14 C9 -0.3(3) . . . . ?
C10 C9 C14 C13 -0.7(2) . . . . ?
C2 C9 C14 C13 174.22(14) . . . . ?
C3 C2 C15 C16 87.54(16) . . . . ?
C9 C2 C15 C16 -40.09(19) . . . . ?
C1 C2 C15 C16 -160.39(14) . . . . ?
C3 C2 C15 C20 -90.41(16) . . . . ?
C9 C2 C15 C20 141.96(14) . . . . ?
C1 C2 C15 C20 21.66(19) . . . . ?
C20 C15 C16 C17 -1.5(3) . . . . ?
C2 C15 C16 C17 -179.54(16) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 C19 1.6(3) . . . . ?
C17 C18 C19 C20 -1.4(3) . . . . ?
C18 C19 C20 C15 -0.2(2) . . . . ?
C16 C15 C20 C19 1.7(2) . . . . ?
C2 C15 C20 C19 179.65(14) . . . . ?
C25 O2 C21 N1 -169.80(10) . . . . ?
C25 O2 C21 C22 65.06(14) . . . . ?
C1 N1 C21 O2 134.84(12) . . . . ?
C8 N1 C21 O2 -46.91(17) . . . . ?
C1 N1 C21 C22 -101.90(14) . . . . ?
C8 N1 C21 C22 76.35(17) . . . . ?
C26 O3 C22 C23 -127.37(12) . . . . ?
C26 O3 C22 C21 115.88(13) . . . . ?
O2 C21 C22 O3 56.30(14) . . . . ?
N1 C21 C22 O3 -65.44(14) . . . . ?
O2 C21 C22 C23 -60.85(14) . . . . ?
N1 C21 C22 C23 177.41(11) . . . . ?
C28 O5 C23 C24 -156.00(12) . . . . ?
C28 O5 C23 C22 82.37(15) . . . . ?
O3 C22 C23 O5 54.96(14) . . . . ?
C21 C22 C23 O5 173.32(11) . . . . ?
O3 C22 C23 C24 -64.19(13) . . . . ?
C21 C22 C23 C24 54.17(14) . . . . ?
C30 O7 C24 C23 -107.61(13) . . . . ?
C30 O7 C24 C25 132.34(13) . . . . ?
O5 C23 C24 O7 69.71(13) . . . . ?
C22 C23 C24 O7 -168.05(10) . . . . ?
O5 C23 C24 C25 -173.94(11) . . . . ?
C22 C23 C24 C25 -51.71(15) . . . . ?
C21 O2 C25 C32 178.69(12) . . . . ?
C21 O2 C25 C24 -59.06(15) . . . . ?
O7 C24 C25 O2 169.06(11) . . . . ?
C23 C24 C25 O2 52.02(15) . . . . ?
O7 C24 C25 C32 -72.06(15) . . . . ?
C23 C24 C25 C32 170.90(12) . . . . ?
C22 O3 C26 O4B 8.7(10) . . . . ?
C22 O3 C26 O4A -6.4(7) . . . . ?
C22 O3 C26 C27 -176.2(5) . . . . ?
C22 O3 C26 C27B 178.7(5) . . . . ?
C23 O5 C28 O6 -5.2(2) . . . . ?
C23 O5 C28 C29 174.37(13) . . . . ?
C24 O7 C30 O8 -6.9(2) . . . . ?
C24 O7 C30 C31 173.07(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.037

#=====================  End of is_dkp045 =================================

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

_database_code_depnum_ccdc_archive 'CCDC 960490'
