# 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.
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#  fide research purposes only. It may contain copyright material
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data_ksg320ml_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H23 N O6'
_chemical_formula_sum            'C26 H23 N O6'
_chemical_formula_weight         445.46

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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   36.051(4)
_cell_length_b                   7.2062(8)
_cell_length_c                   18.3332(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.194(4)
_cell_angle_gamma                90.00
_cell_volume                     4470.0(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.86
_exptl_crystal_size_mid          0.66
_exptl_crystal_size_min          0.44
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             964
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9445
_exptl_absorpt_correction_T_max  0.9696
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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_reflns_number            32169
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.20
_diffrn_reflns_theta_max         31.81
_reflns_number_total             7598
_reflns_number_gt                5028
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.1249P)^2^+1.8271P] 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         7598
_refine_ls_number_parameters     301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1871
_refine_ls_wR_factor_gt          0.1544
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_restrained_S_all      0.872
_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 0.13435(3) 1.02239(13) 0.11066(5) 0.0370(2) Uani 1 1 d . . .
O2 O 0.13190(3) 1.45430(17) 0.43143(7) 0.0544(3) Uani 1 1 d . . .
O3 O 0.18521(4) 1.47875(19) 0.39622(8) 0.0632(3) Uani 1 1 d . . .
O4 O 0.03612(3) 0.83685(19) 0.20587(8) 0.0621(4) Uani 1 1 d . . .
O5 O 0.00301(4) 0.5523(2) 0.11901(9) 0.0758(4) Uani 1 1 d . . .
O6 O 0.18847(3) 0.95775(17) 0.04143(6) 0.0488(3) Uani 1 1 d . . .
C1 C 0.04460(5) 1.0702(3) -0.02992(12) 0.0690(5) Uani 1 1 d . . .
H1 H 0.0213 1.1286 -0.0595 0.083 Uiso 1 1 calc R . .
C2 C 0.07397(4) 0.9966(2) 0.00736(9) 0.0468(3) Uani 1 1 d . . .
C3 C 0.11033(4) 0.9004(2) 0.05069(8) 0.0428(3) Uani 1 1 d . . .
H3A H 0.1044 0.7882 0.0737 0.051 Uiso 1 1 calc R . .
H3B H 0.1244 0.8660 0.0162 0.051 Uiso 1 1 calc R . .
C4 C 0.17128(3) 0.95221(16) 0.15369(7) 0.0320(2) Uani 1 1 d . . .
C5 C 0.18079(4) 0.93196(17) 0.23352(7) 0.0341(2) Uani 1 1 d . . .
C6 C 0.15278(3) 0.99434(18) 0.27228(7) 0.0338(2) Uani 1 1 d . . .
N1 N 0.16455(3) 1.14884(16) 0.31466(6) 0.0371(2) Uani 1 1 d . . .
C8 C 0.14045(4) 1.2257(2) 0.34782(7) 0.0378(3) Uani 1 1 d . . .
C9 C 0.15572(4) 1.3990(2) 0.39364(8) 0.0419(3) Uani 1 1 d . . .
C10 C 0.14459(5) 1.6176(2) 0.48110(11) 0.0575(4) Uani 1 1 d . . .
H10A H 0.1222 1.6675 0.4927 0.069 Uiso 1 1 calc R . .
H10B H 0.1537 1.7121 0.4536 0.069 Uiso 1 1 calc R . .
C11 C 0.17693(7) 1.5721(3) 0.55513(11) 0.0654(5) Uani 1 1 d . . .
H11A H 0.1687 1.4721 0.5806 0.098 Uiso 1 1 calc R . .
H11B H 0.1828 1.6792 0.5883 0.098 Uiso 1 1 calc R . .
H11C H 0.2001 1.5357 0.5442 0.098 Uiso 1 1 calc R . .
C12 C 0.10346(4) 1.1552(2) 0.33902(8) 0.0444(3) Uani 1 1 d . . .
H12 H 0.0870 1.2151 0.3609 0.053 Uiso 1 1 calc R . .
C13 C 0.09164(4) 0.9938(2) 0.29687(9) 0.0442(3) Uani 1 1 d . . .
C14 C 0.11668(4) 0.90487(19) 0.26422(7) 0.0372(3) Uani 1 1 d . . .
C15 C 0.10196(4) 0.7308(2) 0.22195(8) 0.0397(3) Uani 1 1 d . . .
C16 C 0.12578(5) 0.5889(2) 0.20997(9) 0.0459(3) Uani 1 1 d . . .
H16 H 0.1532 0.5986 0.2307 0.055 Uiso 1 1 calc R . .
C17 C 0.10839(6) 0.4342(2) 0.16710(10) 0.0561(4) Uani 1 1 d . . .
H17 H 0.1243 0.3400 0.1596 0.067 Uiso 1 1 calc R . .
C18 C 0.06755(6) 0.4169(2) 0.13497(10) 0.0589(4) Uani 1 1 d . . .
H18 H 0.0564 0.3134 0.1052 0.071 Uiso 1 1 calc R . .
C19 C 0.04355(5) 0.5530(2) 0.14728(10) 0.0537(4) Uani 1 1 d . . .
C20 C 0.06089(4) 0.7074(2) 0.19236(9) 0.0463(3) Uani 1 1 d . . .
C21 C 0.05228(5) 0.9055(3) 0.28419(12) 0.0666(5) Uani 1 1 d . . .
H21A H 0.0553 0.8040 0.3206 0.080 Uiso 1 1 calc R . .
H21B H 0.0344 0.9959 0.2932 0.080 Uiso 1 1 calc R . .
C22 C -0.01647(8) 0.3877(4) 0.08346(18) 0.0986(9) Uani 1 1 d . . .
H22A H -0.0095 0.3600 0.0386 0.148 Uiso 1 1 calc R . .
H22B H -0.0445 0.4048 0.0679 0.148 Uiso 1 1 calc R . .
H22C H -0.0086 0.2869 0.1198 0.148 Uiso 1 1 calc R . .
C23 C 0.21851(4) 0.8693(2) 0.27821(8) 0.0442(3) Uani 1 1 d . . .
H23 H 0.2252 0.8550 0.3316 0.053 Uiso 1 1 calc R . .
C24 C 0.24580(4) 0.8285(2) 0.24313(9) 0.0473(3) Uani 1 1 d . . .
H24 H 0.2705 0.7826 0.2730 0.057 Uiso 1 1 calc R . .
C25 C 0.23697(4) 0.8548(2) 0.16430(9) 0.0435(3) Uani 1 1 d . . .
H25 H 0.2558 0.8292 0.1415 0.052 Uiso 1 1 calc R . .
C26 C 0.19983(4) 0.91975(18) 0.11937(7) 0.0362(3) Uani 1 1 d . . .
C27 C 0.21863(6) 0.9816(3) 0.00923(11) 0.0660(5) Uani 1 1 d . . .
H27A H 0.2388 1.0613 0.0423 0.099 Uiso 1 1 calc R . .
H27B H 0.2076 1.0365 -0.0414 0.099 Uiso 1 1 calc R . .
H27C H 0.2299 0.8631 0.0050 0.099 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 0.0326(4) 0.0385(5) 0.0364(4) -0.0063(3) 0.0074(3) 0.0053(3)
O2 0.0494(6) 0.0536(6) 0.0662(7) -0.0272(5) 0.0274(5) -0.0075(5)
O3 0.0539(6) 0.0714(8) 0.0722(8) -0.0301(6) 0.0319(6) -0.0229(6)
O4 0.0360(5) 0.0708(8) 0.0755(8) -0.0349(6) 0.0142(5) -0.0066(5)
O5 0.0576(7) 0.0705(9) 0.0858(10) -0.0263(7) 0.0076(7) -0.0212(6)
O6 0.0457(5) 0.0675(7) 0.0380(5) 0.0000(4) 0.0205(4) 0.0019(5)
C1 0.0478(9) 0.0804(13) 0.0629(10) -0.0124(9) -0.0012(8) 0.0141(8)
C2 0.0400(7) 0.0524(8) 0.0435(7) -0.0070(6) 0.0087(6) -0.0021(6)
C3 0.0412(7) 0.0421(7) 0.0402(6) -0.0055(5) 0.0081(5) 0.0008(5)
C4 0.0308(5) 0.0301(5) 0.0351(6) -0.0035(4) 0.0112(4) 0.0024(4)
C5 0.0315(5) 0.0363(6) 0.0356(6) -0.0021(4) 0.0130(4) 0.0023(4)
C6 0.0308(5) 0.0403(6) 0.0305(5) -0.0015(4) 0.0108(4) 0.0034(4)
N1 0.0335(5) 0.0440(6) 0.0349(5) -0.0049(4) 0.0132(4) 0.0005(4)
C8 0.0343(6) 0.0442(7) 0.0357(6) -0.0083(5) 0.0129(5) -0.0017(5)
C9 0.0389(6) 0.0473(7) 0.0401(6) -0.0109(5) 0.0144(5) -0.0029(5)
C10 0.0602(9) 0.0457(8) 0.0666(10) -0.0228(7) 0.0217(8) 0.0008(7)
C11 0.0860(13) 0.0534(10) 0.0558(9) -0.0154(8) 0.0233(9) -0.0030(9)
C12 0.0340(6) 0.0569(8) 0.0455(7) -0.0188(6) 0.0179(5) -0.0030(5)
C13 0.0332(6) 0.0557(8) 0.0468(7) -0.0166(6) 0.0178(5) -0.0063(5)
C14 0.0335(6) 0.0442(7) 0.0354(6) -0.0069(5) 0.0136(5) -0.0012(5)
C15 0.0429(6) 0.0402(7) 0.0376(6) -0.0040(5) 0.0160(5) -0.0028(5)
C16 0.0553(8) 0.0372(7) 0.0474(7) 0.0031(5) 0.0205(6) 0.0038(6)
C17 0.0790(12) 0.0352(7) 0.0584(9) -0.0002(6) 0.0293(8) 0.0061(7)
C18 0.0776(12) 0.0416(8) 0.0559(9) -0.0101(7) 0.0209(8) -0.0098(7)
C19 0.0573(9) 0.0499(8) 0.0497(8) -0.0095(6) 0.0129(7) -0.0131(7)
C20 0.0440(7) 0.0480(8) 0.0468(7) -0.0109(6) 0.0156(6) -0.0064(6)
C21 0.0438(8) 0.0844(13) 0.0809(12) -0.0443(10) 0.0335(8) -0.0223(8)
C22 0.0856(16) 0.0900(17) 0.1074(19) -0.0269(15) 0.0167(14) -0.0435(14)
C23 0.0375(6) 0.0559(8) 0.0376(6) 0.0038(6) 0.0108(5) 0.0106(6)
C24 0.0346(6) 0.0556(8) 0.0497(7) 0.0028(6) 0.0120(5) 0.0153(6)
C25 0.0368(6) 0.0480(8) 0.0505(7) -0.0041(6) 0.0210(6) 0.0067(5)
C26 0.0369(6) 0.0370(6) 0.0374(6) -0.0042(5) 0.0161(5) 0.0015(5)
C27 0.0572(10) 0.1017(15) 0.0494(9) 0.0000(9) 0.0317(8) 0.0035(10)

_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 C4 1.3876(14) . ?
O1 C3 1.4403(16) . ?
O2 C9 1.3367(17) . ?
O2 C10 1.4611(18) . ?
O3 C9 1.1949(18) . ?
O4 C20 1.3717(19) . ?
O4 C21 1.438(2) . ?
O5 C19 1.372(2) . ?
O5 C22 1.418(2) . ?
O6 C26 1.3713(16) . ?
O6 C27 1.415(2) . ?
C1 C2 1.170(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.453(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.3908(17) . ?
C4 C26 1.3991(18) . ?
C5 C23 1.3984(17) . ?
C5 C6 1.4906(17) . ?
C6 N1 1.3401(17) . ?
C6 C14 1.4136(18) . ?
N1 C8 1.3400(16) . ?
C8 C12 1.3833(18) . ?
C8 C9 1.5000(18) . ?
C10 C11 1.489(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.380(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.3989(19) . ?
C13 C21 1.498(2) . ?
C14 C15 1.4739(18) . ?
C15 C20 1.3999(19) . ?
C15 C16 1.400(2) . ?
C16 C17 1.383(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.377(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.398(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.380(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.3889(19) . ?
C25 H25 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
C4 O1 C3 114.67(9) . . ?
C9 O2 C10 116.37(13) . . ?
C20 O4 C21 110.46(13) . . ?
C19 O5 C22 118.08(19) . . ?
C26 O6 C27 117.56(12) . . ?
C2 C1 H1 180.0 . . ?
C1 C2 C3 177.49(18) . . ?
O1 C3 C2 108.49(11) . . ?
O1 C3 H3A 110.0 . . ?
C2 C3 H3A 110.0 . . ?
O1 C3 H3B 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
O1 C4 C5 118.43(11) . . ?
O1 C4 C26 121.05(11) . . ?
C5 C4 C26 120.22(11) . . ?
C4 C5 C23 119.14(12) . . ?
C4 C5 C6 120.56(11) . . ?
C23 C5 C6 120.00(11) . . ?
N1 C6 C14 122.38(11) . . ?
N1 C6 C5 113.32(11) . . ?
C14 C6 C5 124.28(11) . . ?
C8 N1 C6 118.76(11) . . ?
N1 C8 C12 123.05(12) . . ?
N1 C8 C9 115.35(11) . . ?
C12 C8 C9 121.57(12) . . ?
O3 C9 O2 123.93(13) . . ?
O3 C9 C8 124.89(13) . . ?
O2 C9 C8 111.17(12) . . ?
O2 C10 C11 111.66(14) . . ?
O2 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
O2 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
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 . . ?
C13 C12 C8 118.26(12) . . ?
C13 C12 H12 120.9 . . ?
C8 C12 H12 120.9 . . ?
C12 C13 C14 120.38(12) . . ?
C12 C13 C21 122.53(13) . . ?
C14 C13 C21 117.09(13) . . ?
C13 C14 C6 116.94(12) . . ?
C13 C14 C15 116.52(12) . . ?
C6 C14 C15 126.49(12) . . ?
C20 C15 C16 118.37(13) . . ?
C20 C15 C14 116.54(12) . . ?
C16 C15 C14 125.09(13) . . ?
C17 C16 C15 119.68(15) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 121.30(16) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 120.01(15) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
O5 C19 C18 125.68(15) . . ?
O5 C19 C20 115.26(16) . . ?
C18 C19 C20 119.05(16) . . ?
O4 C20 C19 117.50(13) . . ?
O4 C20 C15 121.03(13) . . ?
C19 C20 C15 121.46(15) . . ?
O4 C21 C13 109.67(15) . . ?
O4 C21 H21A 109.7 . . ?
C13 C21 H21A 109.7 . . ?
O4 C21 H21B 109.7 . . ?
C13 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
O5 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C5 120.09(13) . . ?
C24 C23 H23 120.0 . . ?
C5 C23 H23 120.0 . . ?
C23 C24 C25 120.95(12) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C26 119.58(12) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
O6 C26 C25 124.43(12) . . ?
O6 C26 C4 115.70(11) . . ?
C25 C26 C4 119.86(12) . . ?
O6 C27 H27A 109.5 . . ?
O6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        31.81
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.051
_database_code_depnum_ccdc_archive 'CCDC 938786'