# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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_I

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H39 N3 O6'
_chemical_formula_sum            'C29 H39 N3 O6'
_chemical_formula_weight         525.63

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'

_space_group_crystal_system      Monoclinic
_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   10.923(4)
_cell_length_b                   10.889(4)
_cell_length_c                   12.814(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.503(17)
_cell_angle_gamma                90.00
_cell_volume                     1488.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.985
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10958
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         27.83
_reflns_number_total             5386
_reflns_number_gt                4850
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0806P)^2^+0.0017P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5386
_refine_ls_number_parameters     350
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1280
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_chemical_absolute_configuration unk

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 0.19261(14) 0.21613(15) 0.85433(12) 0.0358(3) Uani 1 1 d . . .
O2 O 0.16315(13) 0.41296(14) 0.79305(11) 0.0298(3) Uani 1 1 d . . .
C8 C -0.0144(2) 0.3637(2) 1.02971(16) 0.0368(5) Uani 1 1 d . . .
H8 H 0.0624 0.4004 1.0291 0.044 Uiso 1 1 calc R . .
C9 C -0.0251(2) 0.2861(3) 1.11264(17) 0.0454(6) Uani 1 1 d . . .
H9 H 0.0442 0.2714 1.1676 0.054 Uiso 1 1 calc R . .
O5 O 0.08429(14) 0.63945(14) 0.43922(11) 0.0345(3) Uani 1 1 d . . .
O6 O 0.36538(19) 0.7536(2) 0.49214(14) 0.0600(6) Uani 1 1 d . . .
O7 O 0.3734(2) 0.5476(2) 0.48030(17) 0.0712(7) Uani 1 1 d . . .
O8 O -0.07849(14) 0.57469(13) 0.66434(11) 0.0326(3) Uani 1 1 d . . .
C4 C 0.3714(3) 0.3326(3) 0.9617(2) 0.0628(8) Uani 1 1 d . . .
H4A H 0.3305 0.3271 1.0207 0.094 Uiso 1 1 calc R . .
H4B H 0.3486 0.4083 0.9241 0.094 Uiso 1 1 calc R . .
H4C H 0.4607 0.3302 0.9879 0.094 Uiso 1 1 calc R . .
C5 C 0.12280(18) 0.31187(19) 0.81003(13) 0.0268(4) Uani 1 1 d . . .
N2 N -0.00091(15) 0.28202(16) 0.78493(12) 0.0254(3) Uani 1 1 d . . .
N3 N -0.03496(14) 0.39993(16) 0.58341(11) 0.0250(3) Uani 1 1 d . . .
H3 H -0.0231 0.3220 0.5902 0.030 Uiso 1 1 calc R . .
N4 N 0.17414(15) 0.55001(16) 0.59460(12) 0.0288(4) Uani 1 1 d . . .
H4 H 0.1728 0.4926 0.6404 0.035 Uiso 1 1 calc R . .
C20 C 0.3720(2) 0.6122(3) 0.71547(17) 0.0403(5) Uani 1 1 d . . .
H5A H 0.3316 0.6187 0.7756 0.048 Uiso 1 1 calc R . .
H5B H 0.4039 0.5293 0.7140 0.048 Uiso 1 1 calc R . .
C21 C 0.48031(19) 0.7032(2) 0.72946(15) 0.0345(5) Uani 1 1 d . . .
C29 C 0.4658(2) 0.8246(2) 0.75736(17) 0.0408(5) Uani 1 1 d . . .
H29 H 0.3910 0.8493 0.7743 0.049 Uiso 1 1 calc R . .
C25 C 0.5604(2) 0.9091(3) 0.7604(2) 0.0486(6) Uani 1 1 d . . .
H25 H 0.5486 0.9905 0.7779 0.058 Uiso 1 1 calc R . .
C24 C 0.6733(2) 0.8728(2) 0.73738(19) 0.0424(5) Uani 1 1 d . . .
H24 H 0.7378 0.9294 0.7406 0.051 Uiso 1 1 calc R . .
C2 C 0.3817(2) 0.2349(3) 0.7851(2) 0.0482(6) Uani 1 1 d . . .
H2A H 0.3518 0.3095 0.7484 0.072 Uiso 1 1 calc R . .
H2B H 0.3539 0.1660 0.7394 0.072 Uiso 1 1 calc R . .
H2C H 0.4716 0.2360 0.8038 0.072 Uiso 1 1 calc R . .
C6 C -0.1028(2) 0.4641(2) 0.85167(15) 0.0319(4) Uani 1 1 d . . .
H6A H -0.0281 0.5144 0.8717 0.038 Uiso 1 1 calc R . .
H6B H -0.1743 0.5185 0.8312 0.038 Uiso 1 1 calc R . .
C7 C -0.11819(19) 0.3877(2) 0.94639(15) 0.0316(5) Uani 1 1 d . . .
C12 C -0.2311(2) 0.3323(3) 0.94996(18) 0.0434(6) Uani 1 1 d . . .
H12 H -0.3013 0.3478 0.8960 0.052 Uiso 1 1 calc R . .
C22 C 0.5936(2) 0.6675(2) 0.7075(2) 0.0435(5) Uani 1 1 d . . .
H22 H 0.6063 0.5859 0.6911 0.052 Uiso 1 1 calc R . .
C23 C 0.6895(2) 0.7536(3) 0.7100(2) 0.0461(6) Uani 1 1 d . . .
H23 H 0.7644 0.7295 0.6928 0.055 Uiso 1 1 calc R . .
C1 C 0.3658(3) 0.1022(3) 0.9405(3) 0.0643(8) Uani 1 1 d . . .
H1A H 0.3386 0.0366 0.8909 0.096 Uiso 1 1 calc R . .
H1B H 0.3258 0.0946 1.0000 0.096 Uiso 1 1 calc R . .
H1C H 0.4551 0.0980 0.9657 0.096 Uiso 1 1 calc R . .
C3 C 0.3308(2) 0.2243(3) 0.88542(19) 0.0403(5) Uani 1 1 d . . .
C13 C -0.09214(18) 0.38283(19) 0.75591(14) 0.0273(4) Uani 1 1 d . . .
H3A H -0.1744 0.3445 0.7305 0.033 Uiso 1 1 calc R . .
C14 C -0.06708(17) 0.46261(19) 0.66366(14) 0.0252(4) Uani 1 1 d . . .
C15 C -0.01938(18) 0.4597(2) 0.48456(14) 0.0260(4) Uani 1 1 d . . .
C17 C 0.08183(17) 0.55923(19) 0.50654(14) 0.0253(4) Uani 1 1 d . . .
C19 C 0.27604(18) 0.6382(2) 0.61125(15) 0.0298(4) Uani 1 1 d . . .
H7 H 0.2409 0.7203 0.6162 0.036 Uiso 1 1 calc R . .
C30 C -0.0458(2) 0.16047(19) 0.80952(17) 0.0342(5) Uani 1 1 d . . .
H8C H -0.0392 0.1534 0.8852 0.051 Uiso 1 1 calc R . .
H8D H 0.0042 0.0979 0.7863 0.051 Uiso 1 1 calc R . .
H8E H -0.1318 0.1506 0.7731 0.051 Uiso 1 1 calc R . .
C10 C -0.1378(3) 0.2302(3) 1.11440(19) 0.0498(6) Uani 1 1 d . . .
H10 H -0.1444 0.1771 1.1698 0.060 Uiso 1 1 calc R . .
C11 C -0.2409(2) 0.2537(3) 1.0332(2) 0.0526(7) Uani 1 1 d . . .
H11 H -0.3174 0.2168 1.0343 0.063 Uiso 1 1 calc R . .
C16 C -0.1442(2) 0.5146(2) 0.42316(17) 0.0384(5) Uani 1 1 d . . .
H11C H -0.1693 0.5799 0.4643 0.058 Uiso 1 1 calc R . .
H11D H -0.2075 0.4519 0.4111 0.058 Uiso 1 1 calc R . .
H11E H -0.1336 0.5462 0.3557 0.058 Uiso 1 1 calc R . .
C18 C 0.0294(2) 0.3627(2) 0.41693(16) 0.0356(5) Uani 1 1 d . . .
H12A H -0.0304 0.2970 0.4006 0.053 Uiso 1 1 calc R . .
H12B H 0.1079 0.3309 0.4561 0.053 Uiso 1 1 calc R . .
H12C H 0.0411 0.3994 0.3517 0.053 Uiso 1 1 calc R . .
C27 C 0.3403(2) 0.6371(3) 0.51867(17) 0.0439(6) Uani 1 1 d . . .
C28 C 0.4458(4) 0.7658(5) 0.4181(3) 0.0974(15) Uani 1 1 d . . .
H14C H 0.4009 0.7425 0.3479 0.146 Uiso 1 1 calc R . .
H14D H 0.5175 0.7135 0.4397 0.146 Uiso 1 1 calc R . .
H14E H 0.4729 0.8496 0.4169 0.146 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 0.0316(7) 0.0333(9) 0.0433(8) 0.0107(7) 0.0099(6) 0.0074(6)
O2 0.0284(7) 0.0286(8) 0.0302(6) 0.0044(6) 0.0019(5) -0.0007(6)
C8 0.0361(11) 0.0380(13) 0.0349(9) -0.0055(9) 0.0049(8) 0.0024(10)
C9 0.0478(13) 0.0509(16) 0.0341(10) 0.0028(10) 0.0018(9) 0.0135(12)
O5 0.0443(8) 0.0272(8) 0.0301(6) 0.0052(6) 0.0036(6) -0.0030(7)
O6 0.0576(12) 0.0711(15) 0.0527(10) 0.0180(10) 0.0150(9) -0.0199(11)
O7 0.0632(12) 0.0865(17) 0.0719(13) -0.0293(12) 0.0320(11) -0.0011(12)
O8 0.0387(8) 0.0239(9) 0.0365(7) 0.0017(6) 0.0109(6) 0.0028(6)
C4 0.0467(16) 0.077(2) 0.0534(14) -0.0132(14) -0.0141(11) 0.0175(15)
C5 0.0318(10) 0.0275(11) 0.0214(7) 0.0026(7) 0.0065(7) 0.0049(8)
N2 0.0281(8) 0.0211(9) 0.0273(7) 0.0022(6) 0.0067(6) 0.0004(7)
N3 0.0293(8) 0.0196(9) 0.0256(7) 0.0011(6) 0.0050(6) -0.0008(7)
N4 0.0280(8) 0.0298(10) 0.0273(7) 0.0059(7) 0.0031(6) -0.0052(7)
C20 0.0335(11) 0.0497(15) 0.0353(10) 0.0106(9) 0.0020(9) -0.0073(10)
C21 0.0269(10) 0.0459(14) 0.0284(9) 0.0066(9) 0.0005(8) -0.0036(9)
C29 0.0271(11) 0.0558(16) 0.0387(10) -0.0092(10) 0.0055(8) 0.0007(10)
C25 0.0398(13) 0.0423(15) 0.0608(14) -0.0097(12) 0.0042(11) 0.0014(12)
C24 0.0289(11) 0.0431(15) 0.0539(12) 0.0061(11) 0.0059(9) -0.0075(10)
C2 0.0356(12) 0.0506(17) 0.0615(14) 0.0024(12) 0.0174(11) 0.0065(11)
C6 0.0372(11) 0.0291(12) 0.0317(9) -0.0003(8) 0.0123(8) 0.0048(9)
C7 0.0333(10) 0.0342(13) 0.0294(8) -0.0011(8) 0.0115(8) 0.0083(9)
C12 0.0278(11) 0.0629(18) 0.0408(10) 0.0122(11) 0.0102(9) 0.0111(11)
C22 0.0307(11) 0.0324(13) 0.0630(14) 0.0028(11) 0.0005(10) 0.0053(10)
C23 0.0216(10) 0.0538(18) 0.0619(14) 0.0010(12) 0.0073(10) 0.0017(10)
C1 0.0499(16) 0.067(2) 0.0749(18) 0.0266(15) 0.0104(14) 0.0230(14)
C3 0.0293(11) 0.0456(14) 0.0446(11) 0.0049(10) 0.0045(9) 0.0117(10)
C13 0.0233(9) 0.0310(12) 0.0276(8) 0.0023(8) 0.0054(7) 0.0022(8)
C14 0.0201(8) 0.0266(11) 0.0275(8) 0.0020(7) 0.0026(7) 0.0002(7)
C15 0.0289(10) 0.0249(10) 0.0227(8) 0.0014(7) 0.0024(7) -0.0007(8)
C17 0.0275(9) 0.0230(10) 0.0252(8) -0.0015(7) 0.0052(7) 0.0027(8)
C19 0.0286(10) 0.0303(12) 0.0303(8) -0.0005(8) 0.0063(7) -0.0062(9)
C30 0.0448(12) 0.0223(11) 0.0386(10) -0.0008(8) 0.0160(9) -0.0042(9)
C10 0.0544(15) 0.0576(17) 0.0419(11) 0.0187(11) 0.0204(11) 0.0146(13)
C11 0.0380(13) 0.0638(19) 0.0617(15) 0.0162(13) 0.0237(12) 0.0035(12)
C16 0.0347(11) 0.0423(14) 0.0341(9) 0.0048(9) -0.0017(8) 0.0011(10)
C18 0.0487(13) 0.0298(12) 0.0301(9) -0.0030(8) 0.0128(9) -0.0044(10)
C27 0.0370(12) 0.0597(18) 0.0361(10) -0.0021(11) 0.0103(9) -0.0078(12)
C28 0.073(2) 0.153(4) 0.072(2) 0.028(2) 0.0276(18) -0.032(3)

_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 C5 1.343(3) . ?
O1 C3 1.478(3) . ?
O2 C5 1.223(2) . ?
C8 C9 1.383(3) . ?
C8 C7 1.404(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.377(4) . ?
C9 H9 0.9300 . ?
O5 C17 1.232(2) . ?
O6 C27 1.356(3) . ?
O6 C28 1.432(4) . ?
O7 C27 1.183(3) . ?
O8 C14 1.227(3) . ?
C4 C3 1.535(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 N2 1.359(3) . ?
N2 C30 1.469(3) . ?
N2 C13 1.475(3) . ?
N3 C14 1.343(2) . ?
N3 C15 1.466(2) . ?
N3 H3 0.8600 . ?
N4 C17 1.344(2) . ?
N4 C19 1.451(3) . ?
N4 H4 0.8600 . ?
C20 C21 1.523(3) . ?
C20 C19 1.535(3) . ?
C20 H5A 0.9700 . ?
C20 H5B 0.9700 . ?
C21 C22 1.383(3) . ?
C21 C29 1.387(4) . ?
C29 C25 1.378(4) . ?
C29 H29 0.9300 . ?
C25 C24 1.386(4) . ?
C25 H25 0.9300 . ?
C24 C23 1.366(4) . ?
C24 H24 0.9300 . ?
C2 C3 1.511(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C6 C7 1.511(3) . ?
C6 C13 1.538(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C12 1.382(3) . ?
C12 C11 1.390(3) . ?
C12 H12 0.9300 . ?
C22 C23 1.401(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C1 C3 1.515(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C13 C14 1.539(3) . ?
C13 H3A 0.9800 . ?
C15 C17 1.530(3) . ?
C15 C18 1.533(3) . ?
C15 C16 1.539(3) . ?
C19 C27 1.504(3) . ?
C19 H7 0.9800 . ?
C30 H8C 0.9600 . ?
C30 H8D 0.9600 . ?
C30 H8E 0.9600 . ?
C10 C11 1.382(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C16 H11C 0.9600 . ?
C16 H11D 0.9600 . ?
C16 H11E 0.9600 . ?
C18 H12A 0.9600 . ?
C18 H12B 0.9600 . ?
C18 H12C 0.9600 . ?
C28 H14C 0.9600 . ?
C28 H14D 0.9600 . ?
C28 H14E 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
C5 O1 C3 121.38(18) . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C27 O6 C28 116.0(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 O1 125.50(18) . . ?
O2 C5 N2 123.47(18) . . ?
O1 C5 N2 111.03(18) . . ?
C5 N2 C30 121.72(17) . . ?
C5 N2 C13 117.67(17) . . ?
C30 N2 C13 119.06(15) . . ?
C14 N3 C15 122.30(16) . . ?
C14 N3 H3 118.8 . . ?
C15 N3 H3 118.8 . . ?
C17 N4 C19 119.09(16) . . ?
C17 N4 H4 120.5 . . ?
C19 N4 H4 120.5 . . ?
C21 C20 C19 110.44(17) . . ?
C21 C20 H5A 109.6 . . ?
C19 C20 H5A 109.6 . . ?
C21 C20 H5B 109.6 . . ?
C19 C20 H5B 109.6 . . ?
H5A C20 H5B 108.1 . . ?
C22 C21 C29 118.5(2) . . ?
C22 C21 C20 120.0(2) . . ?
C29 C21 C20 121.39(19) . . ?
C25 C29 C21 121.1(2) . . ?
C25 C29 H29 119.4 . . ?
C21 C29 H29 119.4 . . ?
C29 C25 C24 120.0(2) . . ?
C29 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C23 C24 C25 119.7(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 C6 C13 111.39(17) . . ?
C7 C6 H6A 109.4 . . ?
C13 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C13 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C12 C7 C8 118.3(2) . . ?
C12 C7 C6 121.5(2) . . ?
C8 C7 C6 120.11(19) . . ?
C7 C12 C11 120.8(2) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C21 C22 C23 120.3(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C3 C2 108.49(19) . . ?
O1 C3 C1 102.3(2) . . ?
C2 C3 C1 111.2(2) . . ?
O1 C3 C4 110.80(19) . . ?
C2 C3 C4 112.0(2) . . ?
C1 C3 C4 111.6(2) . . ?
N2 C13 C14 113.02(14) . . ?
N2 C13 C6 113.03(16) . . ?
C14 C13 C6 110.18(17) . . ?
N2 C13 H3A 106.7 . . ?
C14 C13 H3A 106.7 . . ?
C6 C13 H3A 106.7 . . ?
O8 C14 N3 123.71(17) . . ?
O8 C14 C13 121.39(17) . . ?
N3 C14 C13 114.89(17) . . ?
N3 C15 C17 111.70(14) . . ?
N3 C15 C18 107.58(17) . . ?
C17 C15 C18 105.46(16) . . ?
N3 C15 C16 111.00(16) . . ?
C17 C15 C16 110.09(17) . . ?
C18 C15 C16 110.86(17) . . ?
O5 C17 N4 120.96(18) . . ?
O5 C17 C15 119.86(17) . . ?
N4 C17 C15 118.83(16) . . ?
N4 C19 C27 110.69(17) . . ?
N4 C19 C20 111.33(17) . . ?
C27 C19 C20 109.70(17) . . ?
N4 C19 H7 108.3 . . ?
C27 C19 H7 108.3 . . ?
C20 C19 H7 108.3 . . ?
N2 C30 H8C 109.5 . . ?
N2 C30 H8D 109.5 . . ?
H8C C30 H8D 109.5 . . ?
N2 C30 H8E 109.5 . . ?
H8C C30 H8E 109.5 . . ?
H8D C30 H8E 109.5 . . ?
C9 C10 C11 119.4(2) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 120.4(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C15 C16 H11C 109.5 . . ?
C15 C16 H11D 109.5 . . ?
H11C C16 H11D 109.5 . . ?
C15 C16 H11E 109.5 . . ?
H11C C16 H11E 109.5 . . ?
H11D C16 H11E 109.5 . . ?
C15 C18 H12A 109.5 . . ?
C15 C18 H12B 109.5 . . ?
H12A C18 H12B 109.5 . . ?
C15 C18 H12C 109.5 . . ?
H12A C18 H12C 109.5 . . ?
H12B C18 H12C 109.5 . . ?
O7 C27 O6 124.8(2) . . ?
O7 C27 C19 124.8(3) . . ?
O6 C27 C19 110.1(2) . . ?
O6 C28 H14C 109.5 . . ?
O6 C28 H14D 109.5 . . ?
H14C C28 H14D 109.5 . . ?
O6 C28 H14E 109.5 . . ?
H14C C28 H14E 109.5 . . ?
H14D C28 H14E 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.938
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.048
_database_code_depnum_ccdc_archive 'CCDC 951187'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_II

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H35 N3 O6'
_chemical_formula_sum            'C27 H35 N3 O6 '
_chemical_formula_weight         497.58

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      Monoclinic
_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   P21

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

_cell_length_a                   12.575(4)
_cell_length_b                   10.973(3)
_cell_length_c                   13.526(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.577(9)
_cell_angle_gamma                90.00
_cell_volume                     1797.9(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             458
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.988
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_process_details   multi-scan

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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            4370
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.43
_diffrn_reflns_theta_max         27.64
_reflns_number_total             4370
_reflns_number_gt                2292
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Some of the carbon atoms showing large Hirshfield difference or 
 high Ueq is because of the disorder which we were unable to fix and resulted high R factor 
 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^)+(0.1763P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4370
_refine_ls_number_parameters     332
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.1863
_refine_ls_R_factor_gt           0.0993
_refine_ls_wR_factor_ref         0.2947
_refine_ls_wR_factor_gt          0.2502
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_chemical_absolute_configuration unk

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 0.7425(4) 0.3678(4) 0.3227(4) 0.0728(14) Uani 1 1 d . . .
O2 O 0.2973(6) -0.3639(6) 0.1979(5) 0.117(2) Uani 1 1 d . . .
O3 O 0.7135(3) 0.1658(4) 0.3404(3) 0.0599(12) Uani 1 1 d . . .
C26 C 0.3954(5) 0.2053(6) 0.4370(6) 0.069(2) Uani 1 1 d . . .
H26A H 0.4025 0.2247 0.3684 0.104 Uiso 1 1 calc R . .
H26B H 0.4052 0.2797 0.4786 0.104 Uiso 1 1 calc R . .
H26C H 0.3220 0.1711 0.4314 0.104 Uiso 1 1 calc R . .
O5 O 0.4062(3) -0.0797(4) 0.4219(3) 0.0543(11) Uani 1 1 d . . .
O6 O 0.6900(3) -0.0028(4) 0.5463(3) 0.0603(12) Uani 1 1 d . . .
C24 C 1.1306(8) 0.2718(8) 0.4978(10) 0.106(3) Uani 1 1 d DU . .
H24 H 1.1547 0.2965 0.4401 0.127 Uiso 1 1 calc R . .
C25 C 1.0376(6) 0.2040(7) 0.4833(8) 0.082(2) Uani 1 1 d . . .
H25 H 0.9988 0.1812 0.4154 0.098 Uiso 1 1 calc R . .
C31 C 0.7542(9) 0.2895(11) 0.1588(8) 0.113(3) Uani 1 1 d . . .
H31A H 0.7445 0.2039 0.1750 0.170 Uiso 1 1 calc R . .
H31B H 0.8327 0.3106 0.1814 0.170 Uiso 1 1 calc R . .
H31C H 0.7268 0.3020 0.0845 0.170 Uiso 1 1 calc R . .
C10 C 0.4683(6) 0.0690(8) 0.5901(6) 0.076(2) Uani 1 1 d . . .
H10A H 0.4686 0.1394 0.6348 0.114 Uiso 1 1 calc R . .
H10B H 0.5287 0.0138 0.6230 0.114 Uiso 1 1 calc R . .
H10C H 0.3977 0.0260 0.5784 0.114 Uiso 1 1 calc R . .
C18 C 0.5775(6) -0.0534(7) 0.1922(5) 0.0664(19) Uani 1 1 d . . .
H18 H 0.6282 0.0127 0.2054 0.080 Uiso 1 1 calc R . .
O7 O 0.3555(7) -0.4243(7) 0.0649(6) 0.138(3) Uani 1 1 d . . .
C20 C 0.9977(5) 0.1672(6) 0.5628(7) 0.067(2) Uani 1 1 d . . .
C21 C 1.0561(6) 0.1980(10) 0.6579(9) 0.108(3) Uani 1 1 d DU . .
H21 H 1.0309 0.1719 0.7146 0.130 Uiso 1 1 calc R . .
C22 C 1.1544(8) 0.2685(13) 0.6765(10) 0.140(4) Uani 1 1 d DU . .
H22 H 1.1949 0.2900 0.7442 0.168 Uiso 1 1 calc R . .
C23 C 1.1886(8) 0.3046(11) 0.5917(11) 0.133(4) Uani 1 1 d DU . .
H23 H 1.2534 0.3525 0.6004 0.159 Uiso 1 1 calc R . .
C1 C 0.5685(9) 0.3344(11) 0.1931(7) 0.104(3) Uani 1 1 d . . .
H1A H 0.5362 0.3759 0.2423 0.156 Uiso 1 1 calc R . .
H1B H 0.5626 0.2461 0.2006 0.156 Uiso 1 1 calc R . .
H1C H 0.5287 0.3585 0.1232 0.156 Uiso 1 1 calc R . .
C2 C 0.6899(9) 0.3700(9) 0.2138(6) 0.088(3) Uani 1 1 d . . .
C3 C 0.7444(5) 0.2660(6) 0.3776(5) 0.0488(15) Uani 1 1 d . . .
N3 N 0.7815(3) 0.2867(4) 0.4787(4) 0.0425(11) Uani 1 1 d . . .
C6 C 0.7929(4) 0.1822(5) 0.5472(5) 0.0496(15) Uani 1 1 d . . .
H6 H 0.8087 0.2169 0.6180 0.059 Uiso 1 1 calc R . .
C7 C 0.6867(4) 0.1081(5) 0.5323(5) 0.0438(13) Uani 1 1 d . . .
N4 N 0.5924(3) 0.1691(4) 0.5026(4) 0.0469(12) Uani 1 1 d . . .
H4 H 0.5953 0.2478 0.4911 0.056 Uiso 1 1 calc R . .
C9 C 0.4836(4) 0.1123(5) 0.4880(5) 0.0493(15) Uani 1 1 d . . .
C11 C 0.4681(4) 0.0025(5) 0.4139(4) 0.0446(14) Uani 1 1 d . . .
N2 N 0.5167(4) 0.0102(4) 0.3367(4) 0.0495(12) Uani 1 1 d . . .
H2 H 0.5586 0.0746 0.3375 0.059 Uiso 1 1 calc R . .
C13 C 0.5091(5) -0.0711(6) 0.2555(4) 0.0483(14) Uani 1 1 d . . .
C14 C 0.4355(5) -0.1693(6) 0.2351(5) 0.0556(16) Uani 1 1 d . . .
H14 H 0.3862 -0.1826 0.2763 0.067 Uiso 1 1 calc R . .
C15 C 0.4351(6) -0.2459(6) 0.1554(5) 0.0640(19) Uani 1 1 d . . .
C19 C 0.3607(8) -0.3543(7) 0.1338(7) 0.088(3) Uani 1 1 d . . .
C17 C 0.5739(7) -0.1284(8) 0.1113(6) 0.083(2) Uani 1 1 d . . .
H17 H 0.6204 -0.1124 0.0679 0.099 Uiso 1 1 calc R . .
C16 C 0.5045(7) -0.2262(7) 0.0915(6) 0.074(2) Uani 1 1 d . . .
H16 H 0.5033 -0.2795 0.0359 0.089 Uiso 1 1 calc R . .
C27 C 0.8915(5) 0.0996(6) 0.5475(6) 0.069(2) Uani 1 1 d . . .
H27A H 0.8997 0.0384 0.6028 0.082 Uiso 1 1 calc R . .
H27B H 0.8758 0.0552 0.4814 0.082 Uiso 1 1 calc R . .
C5 C 0.8286(5) 0.4036(5) 0.5205(5) 0.0521(15) Uani 1 1 d . . .
H5A H 0.8249 0.4610 0.4641 0.078 Uiso 1 1 calc R . .
H5B H 0.9058 0.3920 0.5593 0.078 Uiso 1 1 calc R . .
H5C H 0.7867 0.4362 0.5660 0.078 Uiso 1 1 calc R . .
C30 C 0.7029(12) 0.5028(10) 0.1886(8) 0.135(4) Uani 1 1 d . . .
H30A H 0.7814 0.5215 0.1993 0.202 Uiso 1 1 calc R . .
H30B H 0.6724 0.5544 0.2335 0.202 Uiso 1 1 calc R . .
H30C H 0.6632 0.5184 0.1169 0.202 Uiso 1 1 calc R . .
C29 C 0.2234(14) -0.4700(15) 0.1830(10) 0.197(9) Uani 1 1 d . . .
H29A H 0.2665 -0.5435 0.2083 0.296 Uiso 1 1 calc R . .
H29B H 0.1864 -0.4795 0.1098 0.296 Uiso 1 1 calc R . .
H29C H 0.1680 -0.4579 0.2210 0.296 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 0.082(3) 0.052(3) 0.078(3) 0.009(2) 0.010(3) -0.017(2)
O2 0.157(6) 0.099(5) 0.096(4) -0.047(4) 0.038(4) -0.076(4)
O3 0.061(3) 0.048(3) 0.078(3) -0.012(2) 0.030(2) -0.012(2)
C26 0.041(3) 0.041(4) 0.124(6) -0.019(4) 0.019(4) 0.002(3)
O5 0.049(2) 0.041(2) 0.076(3) -0.009(2) 0.021(2) -0.014(2)
O6 0.047(2) 0.041(3) 0.093(3) 0.005(2) 0.020(2) -0.002(2)
C24 0.068(6) 0.060(5) 0.215(10) 0.030(6) 0.082(6) 0.021(5)
C25 0.051(4) 0.049(4) 0.162(8) 0.003(5) 0.057(5) 0.013(3)
C31 0.123(7) 0.127(8) 0.109(7) -0.001(6) 0.067(6) -0.013(7)
C10 0.071(5) 0.086(5) 0.086(5) -0.037(4) 0.046(4) -0.040(4)
C18 0.080(5) 0.060(4) 0.061(4) -0.001(4) 0.021(4) 0.001(4)
O7 0.198(8) 0.093(5) 0.125(5) -0.062(5) 0.049(5) -0.051(5)
C20 0.030(3) 0.050(4) 0.118(6) 0.015(4) 0.013(4) 0.008(3)
C21 0.051(4) 0.110(7) 0.154(9) 0.052(7) 0.009(5) -0.008(5)
C22 0.062(6) 0.137(10) 0.190(9) 0.037(9) -0.017(6) -0.025(6)
C23 0.047(5) 0.089(8) 0.254(12) 0.050(8) 0.028(6) -0.016(5)
C1 0.105(8) 0.111(7) 0.086(6) -0.005(5) 0.008(5) 0.003(6)
C2 0.114(7) 0.089(6) 0.060(5) 0.007(4) 0.021(5) -0.009(5)
C3 0.039(3) 0.039(4) 0.071(4) -0.003(3) 0.021(3) -0.009(3)
N3 0.032(2) 0.028(2) 0.068(3) 0.000(2) 0.012(2) -0.0053(19)
C6 0.038(3) 0.039(3) 0.069(4) 0.001(3) 0.012(3) -0.006(3)
C7 0.038(3) 0.029(3) 0.062(4) -0.001(3) 0.010(3) 0.000(2)
N4 0.036(2) 0.029(2) 0.078(3) -0.009(2) 0.019(2) -0.009(2)
C9 0.036(3) 0.038(3) 0.080(4) -0.014(3) 0.026(3) -0.004(2)
C11 0.030(3) 0.037(3) 0.066(4) -0.001(3) 0.011(3) 0.001(3)
N2 0.050(3) 0.038(3) 0.064(3) -0.010(2) 0.021(2) -0.014(2)
C13 0.052(3) 0.041(3) 0.049(3) 0.007(3) 0.009(3) 0.003(3)
C14 0.065(4) 0.047(4) 0.048(4) 0.001(3) 0.004(3) -0.002(3)
C15 0.076(5) 0.055(4) 0.048(4) -0.006(3) -0.004(3) 0.006(3)
C19 0.123(7) 0.055(5) 0.071(5) -0.013(4) -0.001(5) -0.018(5)
C17 0.102(6) 0.083(6) 0.069(5) -0.003(4) 0.034(4) -0.003(5)
C16 0.094(5) 0.065(5) 0.057(4) -0.015(4) 0.009(4) -0.004(4)
C27 0.042(4) 0.049(4) 0.117(6) 0.015(4) 0.025(4) 0.004(3)
C5 0.040(3) 0.036(3) 0.078(4) -0.003(3) 0.011(3) -0.006(2)
C30 0.200(12) 0.094(7) 0.095(7) 0.041(6) 0.014(7) -0.019(8)
C29 0.271(19) 0.191(16) 0.140(10) -0.063(10) 0.072(11) -0.177(16)

_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 C3 1.337(8) . ?
O1 C2 1.444(9) . ?
O2 C19 1.330(11) . ?
O2 C29 1.469(12) . ?
O3 C3 1.228(7) . ?
C26 C9 1.529(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O5 C11 1.214(7) . ?
O6 C7 1.231(7) . ?
C24 C23 1.333(13) . ?
C24 C25 1.355(12) . ?
C24 H24 0.9500 . ?
C25 C20 1.363(11) . ?
C25 H25 0.9500 . ?
C31 C2 1.520(14) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C10 C9 1.520(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C18 C17 1.361(11) . ?
C18 C13 1.381(9) . ?
C18 H18 0.9500 . ?
O7 C19 1.196(10) . ?
C20 C21 1.341(12) . ?
C20 C27 1.493(9) . ?
C21 C22 1.423(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(13) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C1 C2 1.528(14) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C30 1.515(14) . ?
C3 N3 1.340(8) . ?
N3 C6 1.457(8) . ?
N3 C5 1.462(8) . ?
C6 C27 1.535(9) . ?
C6 C7 1.531(8) . ?
C6 H6 1.0000 . ?
C7 N4 1.326(7) . ?
N4 C9 1.468(7) . ?
N4 H4 0.8800 . ?
C9 C11 1.546(8) . ?
C11 N2 1.347(7) . ?
N2 C13 1.398(8) . ?
N2 H2 0.8800 . ?
C13 C14 1.399(9) . ?
C14 C15 1.366(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.400(11) . ?
C15 C19 1.493(11) . ?
C17 C16 1.363(11) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
C3 O1 C2 121.1(6) . . ?
C19 O2 C29 116.2(8) . . ?
C9 C26 H26A 109.5 . . ?
C9 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C9 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C24 C25 121.1(10) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C20 122.3(10) . . ?
C24 C25 H25 118.8 . . ?
C20 C25 H25 118.8 . . ?
C2 C31 H31A 109.5 . . ?
C2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C17 C18 C13 121.4(7) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
C21 C20 C25 117.3(7) . . ?
C21 C20 C27 119.8(7) . . ?
C25 C20 C27 122.8(8) . . ?
C20 C21 C22 122.2(9) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C23 C22 C21 117.1(10) . . ?
C23 C22 H22 121.4 . . ?
C21 C22 H22 121.4 . . ?
C24 C23 C22 119.9(9) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C30 101.5(7) . . ?
O1 C2 C31 109.4(8) . . ?
C30 C2 C31 110.3(9) . . ?
O1 C2 C1 110.1(7) . . ?
C30 C2 C1 111.5(10) . . ?
C31 C2 C1 113.5(8) . . ?
O3 C3 N3 123.7(6) . . ?
O3 C3 O1 124.3(6) . . ?
N3 C3 O1 112.0(5) . . ?
C3 N3 C6 117.7(5) . . ?
C3 N3 C5 122.5(5) . . ?
C6 N3 C5 118.9(5) . . ?
N3 C6 C27 114.1(5) . . ?
N3 C6 C7 113.6(4) . . ?
C27 C6 C7 111.2(5) . . ?
N3 C6 H6 105.7 . . ?
C27 C6 H6 105.7 . . ?
C7 C6 H6 105.7 . . ?
O6 C7 N4 122.5(5) . . ?
O6 C7 C6 120.8(5) . . ?
N4 C7 C6 116.7(5) . . ?
C7 N4 C9 123.5(4) . . ?
C7 N4 H4 118.3 . . ?
C9 N4 H4 118.3 . . ?
N4 C9 C10 110.6(5) . . ?
N4 C9 C26 108.3(5) . . ?
C10 C9 C26 111.4(6) . . ?
N4 C9 C11 111.7(4) . . ?
C10 C9 C11 108.7(5) . . ?
C26 C9 C11 106.1(5) . . ?
O5 C11 N2 123.4(5) . . ?
O5 C11 C9 119.5(5) . . ?
N2 C11 C9 116.7(5) . . ?
C11 N2 C13 128.3(5) . . ?
C11 N2 H2 115.9 . . ?
C13 N2 H2 115.9 . . ?
C18 C13 C14 118.4(6) . . ?
C18 C13 N2 118.3(6) . . ?
C14 C13 N2 123.3(5) . . ?
C15 C14 C13 119.5(6) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 121.4(7) . . ?
C14 C15 C19 120.9(8) . . ?
C16 C15 C19 117.6(7) . . ?
O7 C19 O2 122.7(8) . . ?
O7 C19 C15 124.4(10) . . ?
O2 C19 C15 112.9(7) . . ?
C18 C17 C16 121.0(8) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C16 C15 118.2(7) . . ?
C17 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
C20 C27 C6 113.5(5) . . ?
C20 C27 H27A 108.9 . . ?
C6 C27 H27A 108.9 . . ?
C20 C27 H27B 108.9 . . ?
C6 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C30 H30A 109.5 . . ?
C2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.64
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.102
_database_code_depnum_ccdc_archive 'CCDC 951188'