# 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_kamalesh
_audit_block_doi                 10.5517/cc13zv42
_database_code_depnum_ccdc_archive 'CCDC 1042534'
_audit_update_record             
;
2015-01-08 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H32 N2 O3'
_chemical_formula_weight         480.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

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

_cell_length_a                   8.866(2)
_cell_length_b                   27.561(6)
_cell_length_c                   10.836(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.074(4)
_cell_angle_gamma                90.00
_cell_volume                     2579.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prismatic
_exptl_crystal_colour            red
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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            18598
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_sigmaI/netI    0.0976
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         26.56
_reflns_number_total             4993
_reflns_number_gt                2381
_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 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 > 2sigma(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)+(0.0894P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4993
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1717
_refine_ls_wR_factor_gt          0.1294
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_restrained_S_all      0.863
_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 0.5574(2) 0.20497(7) 0.54336(19) 0.0656(6) Uani 1 1 d . . .
O2 O 0.3273(2) 0.12939(7) 0.3586(2) 0.0620(6) Uani 1 1 d . . .
O3 O 0.5492(2) 0.07651(8) 0.14416(19) 0.0667(6) Uani 1 1 d . . .
C50 C 0.3491(4) 0.20681(11) 0.1839(3) 0.0617(9) Uani 1 1 d . . .
H1A H 0.3747 0.2411 0.1891 0.074 Uiso 1 1 calc R . .
H1B H 0.2558 0.2025 0.2154 0.074 Uiso 1 1 calc R . .
N2 N 0.7040(2) 0.03902(8) 0.5810(2) 0.0445(6) Uani 1 1 d . . .
C1 C 0.3171(5) 0.19133(14) 0.0480(3) 0.0998(13) Uani 1 1 d . . .
H1C H 0.4103 0.1937 0.0174 0.150 Uiso 1 1 calc R . .
H1D H 0.2392 0.2120 -0.0016 0.150 Uiso 1 1 calc R . .
H1E H 0.2812 0.1584 0.0409 0.150 Uiso 1 1 calc R . .
N5 N 0.4745(3) 0.17993(8) 0.2646(2) 0.0480(6) Uani 1 1 d . . .
C3 C 0.4519(3) 0.14382(10) 0.3444(3) 0.0458(7) Uani 1 1 d . . .
C4 C 0.6120(3) 0.12340(10) 0.4118(2) 0.0413(7) Uani 1 1 d . . .
C5 C 0.6356(3) 0.12383(10) 0.5547(3) 0.0430(7) Uani 1 1 d . . .
C6 C 0.6845(3) 0.08492(10) 0.6309(2) 0.0416(7) Uani 1 1 d . . .
C7 C 0.7435(3) -0.00364(10) 0.6653(3) 0.0463(7) Uani 1 1 d . . .
H7A H 0.6945 -0.0323 0.6217 0.056 Uiso 1 1 calc R . .
H7B H 0.7025 0.0011 0.7402 0.056 Uiso 1 1 calc R . .
C8 C 0.9175(3) -0.01218(10) 0.7058(3) 0.0537(8) Uani 1 1 d . . .
H8A H 0.9589 -0.0166 0.6310 0.064 Uiso 1 1 calc R . .
H8B H 0.9665 0.0163 0.7504 0.064 Uiso 1 1 calc R . .
C9 C 0.9567(4) -0.05626(12) 0.7909(3) 0.0709(10) Uani 1 1 d . . .
H9A H 0.9226 -0.0852 0.7413 0.085 Uiso 1 1 calc R . .
H9B H 1.0684 -0.0582 0.8202 0.085 Uiso 1 1 calc R . .
C10 C 0.8846(4) -0.05592(16) 0.9050(4) 0.1080(15) Uani 1 1 d . . .
H10A H 0.9047 -0.0253 0.9478 0.162 Uiso 1 1 calc R . .
H10B H 0.9286 -0.0816 0.9618 0.162 Uiso 1 1 calc R . .
H10C H 0.7748 -0.0607 0.8777 0.162 Uiso 1 1 calc R . .
C11 C 0.7176(3) 0.08915(11) 0.7721(3) 0.0525(8) Uani 1 1 d . . .
H11A H 0.8041 0.0681 0.8080 0.063 Uiso 1 1 calc R . .
H11B H 0.6283 0.0775 0.8010 0.063 Uiso 1 1 calc R . .
C12 C 0.7554(3) 0.14028(11) 0.8230(3) 0.0537(8) Uani 1 1 d . . .
C13 C 0.9136(3) 0.15630(12) 0.8033(3) 0.0705(10) Uani 1 1 d . . .
H13A H 0.9106 0.1576 0.7142 0.106 Uiso 1 1 calc R . .
H13B H 0.9912 0.1335 0.8433 0.106 Uiso 1 1 calc R . .
H13C H 0.9382 0.1878 0.8398 0.106 Uiso 1 1 calc R . .
C14 C 0.7553(4) 0.14108(13) 0.9643(3) 0.0811(11) Uani 1 1 d . . .
H14A H 0.7836 0.1729 0.9979 0.122 Uiso 1 1 calc R . .
H14B H 0.8285 0.1178 1.0083 0.122 Uiso 1 1 calc R . .
H14C H 0.6537 0.1331 0.9753 0.122 Uiso 1 1 calc R . .
C15 C 0.6293(3) 0.17371(10) 0.7519(3) 0.0533(8) Uani 1 1 d . . .
H15A H 0.5329 0.1660 0.7756 0.064 Uiso 1 1 calc R . .
H15B H 0.6559 0.2069 0.7774 0.064 Uiso 1 1 calc R . .
C16 C 0.6052(3) 0.16999(11) 0.6109(3) 0.0469(7) Uani 1 1 d . . .
C17 C 0.6333(3) 0.18873(10) 0.2756(3) 0.0474(7) Uani 1 1 d . . .
C18 C 0.7015(4) 0.22318(12) 0.2141(3) 0.0650(9) Uani 1 1 d . . .
H18 H 0.6426 0.2447 0.1566 0.078 Uiso 1 1 calc R . .
C19 C 0.8609(5) 0.22444(14) 0.2413(4) 0.0821(11) Uani 1 1 d . . .
H19 H 0.9102 0.2470 0.2001 0.099 Uiso 1 1 calc R . .
C20 C 0.9486(4) 0.19354(15) 0.3269(4) 0.0776(11) Uani 1 1 d . . .
H20 H 1.0561 0.1957 0.3437 0.093 Uiso 1 1 calc R . .
C21 C 0.8789(3) 0.15888(12) 0.3894(3) 0.0601(8) Uani 1 1 d . . .
H21 H 0.9382 0.1377 0.4477 0.072 Uiso 1 1 calc R . .
C22 C 0.7198(3) 0.15693(10) 0.3624(2) 0.0447(7) Uani 1 1 d . . .
C23 C 0.6284(3) 0.07178(10) 0.3718(2) 0.0426(7) Uani 1 1 d . . .
C24 C 0.6017(3) 0.05402(11) 0.2419(3) 0.0482(7) Uani 1 1 d . . .
C25 C 0.6470(3) 0.00183(11) 0.2505(3) 0.0474(7) Uani 1 1 d . . .
C26 C 0.6497(3) -0.03013(12) 0.1547(3) 0.0605(9) Uani 1 1 d . . .
H26 H 0.6191 -0.0206 0.0705 0.073 Uiso 1 1 calc R . .
C27 C 0.6992(4) -0.07735(13) 0.1863(3) 0.0694(10) Uani 1 1 d . . .
H27 H 0.7035 -0.0997 0.1228 0.083 Uiso 1 1 calc R . .
C28 C 0.7414(4) -0.09089(12) 0.3102(3) 0.0675(9) Uani 1 1 d . . .
H28 H 0.7730 -0.1227 0.3300 0.081 Uiso 1 1 calc R . .
C29 C 0.7384(3) -0.05841(11) 0.4081(3) 0.0570(8) Uani 1 1 d . . .
H29 H 0.7677 -0.0683 0.4921 0.068 Uiso 1 1 calc R . .
C30 C 0.6911(3) -0.01103(10) 0.3784(3) 0.0458(7) Uani 1 1 d . . .
C31 C 0.6755(3) 0.03402(10) 0.4519(3) 0.0417(7) Uani 1 1 d . . .


_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 C16 1.226(3) . ?
O2 C3 1.216(3) . ?
O3 C24 1.225(3) . ?
C50 N5 1.452(3) . ?
C50 C1 1.498(4) . ?
C50 H1A 0.9700 . ?
C50 H1B 0.9700 . ?
N2 C31 1.372(3) . ?
N2 C6 1.402(3) . ?
N2 C7 1.482(3) . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
N5 C3 1.363(3) . ?
N5 C17 1.406(3) . ?
C3 C4 1.548(3) . ?
C4 C23 1.504(4) . ?
C4 C22 1.512(4) . ?
C4 C5 1.515(4) . ?
C5 C6 1.363(4) . ?
C5 C16 1.461(4) . ?
C6 C11 1.496(4) . ?
C7 C8 1.523(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.517(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.515(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.523(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C15 1.518(4) . ?
C12 C13 1.531(4) . ?
C12 C14 1.532(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.498(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 C18 1.377(4) . ?
C17 C22 1.383(4) . ?
C18 C19 1.376(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.366(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.394(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(4) . ?
C21 H21 0.9300 . ?
C23 C31 1.359(3) . ?
C23 C24 1.458(4) . ?
C24 C25 1.491(4) . ?
C25 C26 1.366(4) . ?
C25 C30 1.398(4) . ?
C26 C27 1.391(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.362(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.393(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.498(4) . ?

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
N5 C50 C1 113.3(3) . . ?
N5 C50 H1A 108.9 . . ?
C1 C50 H1A 108.9 . . ?
N5 C50 H1B 108.9 . . ?
C1 C50 H1B 108.9 . . ?
H1A C50 H1B 107.7 . . ?
C31 N2 C6 118.3(2) . . ?
C31 N2 C7 120.9(2) . . ?
C6 N2 C7 120.7(2) . . ?
C50 C1 H1C 109.5 . . ?
C50 C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
C50 C1 H1E 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C3 N5 C17 111.1(2) . . ?
C3 N5 C50 123.5(2) . . ?
C17 N5 C50 125.4(2) . . ?
O2 C3 N5 126.0(3) . . ?
O2 C3 C4 125.7(3) . . ?
N5 C3 C4 108.3(2) . . ?
C23 C4 C22 111.5(2) . . ?
C23 C4 C5 107.6(2) . . ?
C22 C4 C5 113.9(2) . . ?
C23 C4 C3 110.3(2) . . ?
C22 C4 C3 101.3(2) . . ?
C5 C4 C3 112.3(2) . . ?
C6 C5 C16 119.8(3) . . ?
C6 C5 C4 124.4(3) . . ?
C16 C5 C4 115.9(2) . . ?
C5 C6 N2 121.8(2) . . ?
C5 C6 C11 121.3(3) . . ?
N2 C6 C11 116.9(2) . . ?
N2 C7 C8 112.5(2) . . ?
N2 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C7 112.1(2) . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 114.2(3) . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
C8 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
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 . . ?
C6 C11 C12 114.8(2) . . ?
C6 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
C6 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.5 . . ?
C15 C12 C11 107.5(2) . . ?
C15 C12 C13 110.3(3) . . ?
C11 C12 C13 110.5(2) . . ?
C15 C12 C14 109.4(2) . . ?
C11 C12 C14 109.0(3) . . ?
C13 C12 C14 110.1(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C12 113.3(2) . . ?
C16 C15 H15A 108.9 . . ?
C12 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
C12 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
O1 C16 C5 120.5(3) . . ?
O1 C16 C15 120.3(3) . . ?
C5 C16 C15 119.2(2) . . ?
C18 C17 C22 121.9(3) . . ?
C18 C17 N5 128.2(3) . . ?
C22 C17 N5 109.8(2) . . ?
C19 C18 C17 117.1(3) . . ?
C19 C18 H18 121.4 . . ?
C17 C18 H18 121.4 . . ?
C20 C19 C18 122.0(3) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C21 120.7(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 118.0(3) . . ?
C22 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
C21 C22 C17 120.3(3) . . ?
C21 C22 C4 130.4(3) . . ?
C17 C22 C4 109.3(2) . . ?
C31 C23 C24 108.6(2) . . ?
C31 C23 C4 125.2(2) . . ?
C24 C23 C4 126.2(2) . . ?
O3 C24 C23 127.7(3) . . ?
O3 C24 C25 125.9(3) . . ?
C23 C24 C25 106.3(2) . . ?
C26 C25 C30 122.7(3) . . ?
C26 C25 C24 128.7(3) . . ?
C30 C25 C24 108.5(2) . . ?
C25 C26 C27 118.4(3) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 H26 120.8 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 121.8(3) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C30 C29 C28 119.0(3) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C25 118.1(3) . . ?
C29 C30 C31 135.8(3) . . ?
C25 C30 C31 106.1(2) . . ?
C23 C31 N2 122.3(2) . . ?
C23 C31 C30 110.3(3) . . ?
N2 C31 C30 127.4(2) . . ?

_diffrn_measured_fraction_theta_max 0.928
_diffrn_reflns_theta_full        26.56
_diffrn_measured_fraction_theta_full 0.928
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.040
####################################################################### 
# 
# 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_329
_audit_block_doi                 10.5517/cc13zvc9
_database_code_depnum_ccdc_archive 'CCDC 1042541'
_audit_update_record             
;
2015-01-08 deposited with the CCDC.
2015-03-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C87 H83 N6 O9'
_chemical_formula_weight         1356.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.762(10)
_cell_length_b                   15.776(10)
_cell_length_c                   15.783(10)
_cell_angle_alpha                81.845(9)
_cell_angle_beta                 82.064(8)
_cell_angle_gamma                81.901(8)
_cell_volume                     3818(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1438
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9978
_exptl_absorpt_correction_T_max  0.9989
_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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17313
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_sigmaI/netI    0.2377
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         24.84
_reflns_number_total             11796
_reflns_number_gt                3579
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 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 > 2sigma(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)+(0.2000P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11796
_refine_ls_number_parameters     935
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.3149
_refine_ls_R_factor_gt           0.1516
_refine_ls_wR_factor_ref         0.4589
_refine_ls_wR_factor_gt          0.3795
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.002
_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
O7 O 0.5093(5) 0.3084(5) 0.5794(5) 0.073(2) Uani 1 1 d . . .
C79 C 0.4643(7) 0.2580(8) 0.5688(8) 0.067(3) Uani 1 1 d . . .
C90 C 0.2395(13) 0.1663(15) 0.3407(14) 0.148(8) Uani 1 1 d . . .
H90A H 0.1902 0.1392 0.3325 0.178 Uiso 1 1 calc R . .
H90B H 0.2469 0.2125 0.2937 0.178 Uiso 1 1 calc R . .
C91 C 0.3102(14) 0.1077(14) 0.3360(13) 0.153(8) Uani 1 1 d . . .
H91A H 0.3066 0.0643 0.3860 0.183 Uiso 1 1 calc R . .
H91B H 0.3612 0.1357 0.3360 0.183 Uiso 1 1 calc R . .
C92 C 0.3187(16) 0.0603(18) 0.2456(16) 0.245(13) Uani 1 1 d . . .
H92A H 0.2754 0.0220 0.2515 0.367 Uiso 1 1 calc R . .
H92B H 0.3749 0.0282 0.2366 0.367 Uiso 1 1 calc R . .
H92C H 0.3105 0.1037 0.1973 0.367 Uiso 1 1 calc R . .
C95 C 0.2532(15) 0.1841(15) 0.9406(18) 0.240(13) Uani 1 1 d . . .
H95A H 0.3031 0.1769 0.8987 0.361 Uiso 1 1 calc R . .
H95B H 0.2558 0.1367 0.9860 0.361 Uiso 1 1 calc R . .
H95C H 0.2520 0.2371 0.9644 0.361 Uiso 1 1 calc R . .
C100 C 0.0944(8) 0.1910(8) 0.6735(8) 0.060(3) Uani 1 1 d . . .
C102 C 0.2947(9) 0.5769(9) 0.2797(9) 0.096(5) Uani 1 1 d . . .
H10A H 0.2501 0.5834 0.3281 0.115 Uiso 1 1 calc R . .
H10B H 0.3375 0.5296 0.2974 0.115 Uiso 1 1 calc R . .
C103 C 0.3360(14) 0.6571(11) 0.2584(12) 0.125(6) Uani 1 1 d . . .
H10C H 0.2900 0.7049 0.2558 0.150 Uiso 1 1 calc R . .
H10D H 0.3659 0.6621 0.3070 0.150 Uiso 1 1 calc R . .
C104 C 0.3924(14) 0.6700(16) 0.1863(13) 0.164(9) Uani 1 1 d . . .
H10E H 0.3618 0.6747 0.1363 0.197 Uiso 1 1 calc R . .
H10F H 0.4361 0.6202 0.1841 0.197 Uiso 1 1 calc R . .
C105 C 0.4393(18) 0.7555(16) 0.1816(16) 0.247(14) Uani 1 1 d . . .
H10G H 0.3965 0.8051 0.1834 0.371 Uiso 1 1 calc R . .
H10H H 0.4776 0.7618 0.1288 0.371 Uiso 1 1 calc R . .
H10I H 0.4717 0.7503 0.2297 0.371 Uiso 1 1 calc R . .
O10 O 0.5059(6) 0.2552(6) 0.3181(5) 0.085(3) Uani 1 1 d . . .
C106 C 0.5083(7) 0.3289(9) 0.3275(8) 0.064(3) Uani 1 1 d . . .
C111 C 0.4219(10) 0.0275(10) 0.6681(11) 0.126(6) Uani 1 1 d . . .
H11A H 0.4475 -0.0176 0.6343 0.189 Uiso 1 1 calc R . .
H11B H 0.3652 0.0161 0.6938 0.189 Uiso 1 1 calc R . .
H11C H 0.4571 0.0299 0.7126 0.189 Uiso 1 1 calc R . .
C112 C 0.3357(19) 0.3072(17) 0.1403(18) 0.233(14) Uani 1 1 d . . .
H11D H 0.2816 0.3319 0.1680 0.349 Uiso 1 1 calc R . .
H11E H 0.3694 0.2751 0.1832 0.349 Uiso 1 1 calc R . .
H11F H 0.3253 0.2693 0.1014 0.349 Uiso 1 1 calc R . .
C110 C 0.362(2) 0.164(2) 0.691(2) 0.256(17) Uani 1 1 d . . .
H11G H 0.3090 0.1409 0.7108 0.384 Uiso 1 1 calc R . .
H11H H 0.3509 0.2237 0.6688 0.384 Uiso 1 1 calc R . .
H11I H 0.3966 0.1579 0.7376 0.384 Uiso 1 1 calc R . .
H500 H 0.081(6) 0.031(6) 0.436(6) 0.05(4) Uiso 1 1 d . . .
H501 H 0.456(5) 0.571(3) 0.426(5) 0.03(3) Uiso 1 1 d D . .
N5 N 0.0766(6) 0.0584(6) 0.4755(6) 0.045(2) Uani 1 1 d . . .
O5 O 0.1913(5) 0.4208(5) -0.0089(5) 0.074(2) Uani 1 1 d . . .
N4 N -0.0246(5) 0.5771(5) 0.0570(5) 0.046(2) Uani 1 1 d . . .
N6 N 0.4422(6) 0.5237(6) 0.4225(6) 0.052(2) Uani 1 1 d D . .
O2 O -0.0784(5) -0.0085(5) 0.6924(5) 0.069(2) Uani 1 1 d . . .
O6 O 0.1304(6) 0.6500(6) 0.2284(5) 0.074(2) Uani 1 1 d . . .
O3 O 0.2445(5) 0.6826(5) -0.0050(5) 0.084(3) Uani 1 1 d . . .
O9 O 0.2709(5) 0.3710(6) 0.3489(6) 0.080(3) Uani 1 1 d . . .
C38 C 0.0385(7) 0.6223(6) 0.0214(6) 0.043(3) Uani 1 1 d . . .
C1 C 0.1229(7) 0.0211(6) 0.5391(8) 0.048(3) Uani 1 1 d . . .
C69 C 0.4784(6) 0.4612(8) 0.3797(6) 0.045(3) Uani 1 1 d . . .
C25 C 0.0162(7) 0.1282(7) 0.4900(7) 0.045(3) Uani 1 1 d . . .
C47 C 0.1195(6) 0.6131(7) 0.0456(6) 0.045(3) Uani 1 1 d . . .
C30 C -0.0006(6) 0.1594(7) 0.5689(7) 0.048(3) Uani 1 1 d . . .
O1 O 0.1827(5) -0.0043(5) 0.7446(5) 0.083(3) Uani 1 1 d . . .
C68 C 0.4542(7) 0.3813(8) 0.3880(7) 0.055(3) Uani 1 1 d . . .
C72 C 0.3402(6) 0.4314(7) 0.4997(6) 0.048(3) Uani 1 1 d . . .
N1 N 0.2557(6) 0.5548(6) 0.2061(6) 0.070(3) Uani 1 1 d . . .
C48 C 0.2275(7) 0.4898(7) 0.0973(7) 0.055(3) Uani 1 1 d . . .
C9 C 0.1124(6) 0.0465(6) 0.6183(7) 0.049(3) Uani 1 1 d . . .
C45 C 0.0691(6) 0.4999(7) 0.1600(7) 0.054(3) Uani 1 1 d . . .
C78 C 0.4029(7) 0.2732(8) 0.5096(7) 0.062(3) Uani 1 1 d . . .
C73 C 0.3827(6) 0.3530(7) 0.4527(7) 0.053(3) Uani 1 1 d . . .
N3 N 0.0564(6) 0.2067(6) 0.7549(6) 0.068(3) Uani 1 1 d . . .
C40 C -0.0100(6) 0.5167(7) 0.1282(7) 0.050(3) Uani 1 1 d . . .
C46 C 0.1468(6) 0.5474(6) 0.1184(6) 0.046(3) Uani 1 1 d . . .
C71 C 0.3714(7) 0.5111(7) 0.4837(7) 0.047(3) Uani 1 1 d . . .
N2 N 0.2942(6) 0.2470(7) 0.4425(6) 0.071(3) Uani 1 1 d . . .
C11 C -0.0105(7) 0.0975(7) 0.7275(7) 0.055(3) Uani 1 1 d . . .
C44 C 0.0785(8) 0.4369(8) 0.2318(7) 0.062(3) Uani 1 1 d . . .
H44 H 0.1308 0.4256 0.2546 0.075 Uiso 1 1 calc R . .
C10 C 0.0488(7) 0.1186(7) 0.6464(7) 0.050(3) Uani 1 1 d . . .
C3 C 0.2256(7) -0.0963(7) 0.4643(8) 0.060(3) Uani 1 1 d . . .
H3 H 0.2059 -0.0823 0.4106 0.072 Uiso 1 1 calc R . .
C7 C 0.2212(7) -0.0710(7) 0.6134(8) 0.058(3) Uani 1 1 d . . .
C37 C 0.0331(8) 0.6919(7) -0.0490(7) 0.056(3) Uani 1 1 d . . .
C41 C -0.0762(7) 0.4721(7) 0.1681(8) 0.056(3) Uani 1 1 d . . .
H41 H -0.1298 0.4840 0.1478 0.067 Uiso 1 1 calc R . .
C77 C 0.3316(8) 0.5759(8) 0.5276(7) 0.058(3) Uani 1 1 d . . .
H77 H 0.3518 0.6294 0.5157 0.069 Uiso 1 1 calc R . .
C64 C 0.5960(7) 0.5378(8) 0.2754(7) 0.067(3) Uani 1 1 d . . .
H64 H 0.5835 0.5912 0.2958 0.080 Uiso 1 1 calc R . .
C36 C -0.0372(8) 0.7234(8) -0.0963(7) 0.067(3) Uani 1 1 d . . .
H36 H -0.0901 0.7018 -0.0841 0.080 Uiso 1 1 calc R . .
C74 C 0.2695(7) 0.4192(8) 0.5635(7) 0.061(3) Uani 1 1 d . . .
H74 H 0.2486 0.3660 0.5757 0.074 Uiso 1 1 calc R . .
C29 C -0.0629(7) 0.2297(7) 0.5812(8) 0.059(3) Uani 1 1 d . . .
H29 H -0.0744 0.2502 0.6346 0.071 Uiso 1 1 calc R . .
C65 C 0.5498(6) 0.4688(9) 0.3079(7) 0.056(3) Uani 1 1 d . . .
C31 C 0.1700(8) 0.6711(7) -0.0077(7) 0.056(3) Uani 1 1 d . . .
O8 O 0.1505(5) 0.2289(5) 0.6300(6) 0.076(2) Uani 1 1 d . . .
C8 C 0.1723(7) -0.0072(7) 0.6713(8) 0.055(3) Uani 1 1 d . . .
C2 C 0.1923(7) -0.0513(7) 0.5324(8) 0.056(3) Uani 1 1 d . . .
C32 C 0.1120(8) 0.7218(8) -0.0714(7) 0.058(3) Uani 1 1 d . . .
C56 C 0.1727(8) 0.5924(8) 0.1901(8) 0.065(3) Uani 1 1 d . . .
C26 C -0.0289(8) 0.1676(8) 0.4242(8) 0.065(3) Uani 1 1 d . . .
H26 H -0.0189 0.1465 0.3711 0.078 Uiso 1 1 calc R . .
C28 C -0.1080(8) 0.2691(7) 0.5140(9) 0.067(3) Uani 1 1 d . . .
H28 H -0.1503 0.3157 0.5218 0.080 Uiso 1 1 calc R . .
C83 C 0.3492(8) 0.2172(7) 0.5019(8) 0.066(3) Uani 1 1 d . . .
C66 C 0.5720(7) 0.3889(9) 0.2783(8) 0.062(3) Uani 1 1 d . . .
C27 C -0.0892(7) 0.2385(8) 0.4362(8) 0.064(3) Uani 1 1 d . . .
H27 H -0.1178 0.2661 0.3902 0.077 Uiso 1 1 calc R . .
C43 C 0.0130(9) 0.3929(8) 0.2679(7) 0.070(3) Uani 1 1 d . . .
H43 H 0.0209 0.3502 0.3141 0.084 Uiso 1 1 calc R . .
C52 C 0.3706(8) 0.4415(8) 0.1508(9) 0.083(4) Uani 1 1 d . . .
H52A H 0.4153 0.4791 0.1449 0.100 Uiso 1 1 calc R . .
H52B H 0.3721 0.4060 0.2062 0.100 Uiso 1 1 calc R . .
C42 C -0.0646(7) 0.4105(8) 0.2371(8) 0.060(3) Uani 1 1 d . . .
H42 H -0.1101 0.3806 0.2631 0.072 Uiso 1 1 calc R . .
C76 C 0.2614(8) 0.5653(9) 0.5900(8) 0.068(4) Uani 1 1 d . . .
H76 H 0.2351 0.6111 0.6193 0.081 Uiso 1 1 calc R . .
C75 C 0.2316(7) 0.4869(9) 0.6078(8) 0.067(3) Uani 1 1 d . . .
H75 H 0.1852 0.4790 0.6502 0.080 Uiso 1 1 calc R . .
C34 C 0.0608(12) 0.8205(8) -0.1835(8) 0.090(5) Uani 1 1 d . . .
H34 H 0.0693 0.8638 -0.2292 0.109 Uiso 1 1 calc R . .
C5 C 0.3205(9) -0.1836(9) 0.5631(12) 0.094(5) Uani 1 1 d . . .
H5 H 0.3636 -0.2294 0.5726 0.113 Uiso 1 1 calc R . .
C53 C 0.2853(7) 0.4957(8) 0.1505(8) 0.063(3) Uani 1 1 d . . .
C33 C 0.1269(9) 0.7868(8) -0.1368(8) 0.072(4) Uani 1 1 d . . .
H33 H 0.1803 0.8073 -0.1489 0.086 Uiso 1 1 calc R . .
C16 C -0.0043(8) 0.1495(8) 0.7864(7) 0.060(3) Uani 1 1 d . . .
C85 C 0.3086(8) 0.3286(9) 0.4061(9) 0.064(3) Uani 1 1 d . . .
C62 C 0.6839(8) 0.4364(12) 0.1803(9) 0.091(5) Uani 1 1 d . . .
H62 H 0.7299 0.4261 0.1378 0.109 Uiso 1 1 calc R . .
C12 C -0.0685(8) 0.0379(8) 0.7440(8) 0.074(4) Uani 1 1 d . . .
C21 C 0.0774(8) 0.2789(8) 0.7951(9) 0.081(4) Uani 1 1 d . . .
H21A H 0.0816 0.3285 0.7514 0.097 Uiso 1 1 calc R . .
H21B H 0.0303 0.2942 0.8387 0.097 Uiso 1 1 calc R . .
C49 C 0.2427(8) 0.4318(8) 0.0358(8) 0.070(4) Uani 1 1 d . . .
C6 C 0.2871(8) -0.1367(8) 0.6282(9) 0.076(4) Uani 1 1 d . . .
H6 H 0.3079 -0.1486 0.6815 0.091 Uiso 1 1 calc R . .
C61 C 0.6374(8) 0.3718(9) 0.2139(8) 0.074(4) Uani 1 1 d . . .
H61 H 0.6491 0.3180 0.1944 0.089 Uiso 1 1 calc R . .
C35 C -0.0206(10) 0.7897(9) -0.1629(8) 0.081(4) Uani 1 1 d . . .
H35 H -0.0650 0.8147 -0.1949 0.097 Uiso 1 1 calc R . .
C63 C 0.6651(8) 0.5198(12) 0.2074(8) 0.092(5) Uani 1 1 d . . .
H63 H 0.6976 0.5633 0.1811 0.110 Uiso 1 1 calc R . .
C4 C 0.2908(8) -0.1641(8) 0.4802(11) 0.086(4) Uani 1 1 d . . .
H4 H 0.3152 -0.1968 0.4364 0.103 Uiso 1 1 calc R . .
C82 C 0.3492(9) 0.1295(8) 0.5559(9) 0.090(4) Uani 1 1 d . . .
H82A H 0.2935 0.1271 0.5903 0.108 Uiso 1 1 calc R . .
H82B H 0.3565 0.0854 0.5176 0.108 Uiso 1 1 calc R . .
C20 C 0.1574(11) 0.2609(13) 0.8347(14) 0.132(6) Uani 1 1 d . . .
H20A H 0.2053 0.2562 0.7893 0.158 Uiso 1 1 calc R . .
H20B H 0.1629 0.3100 0.8634 0.158 Uiso 1 1 calc R . .
C89 C 0.2203(9) 0.2042(10) 0.4226(10) 0.097(5) Uani 1 1 d . . .
H89A H 0.2072 0.1592 0.4692 0.117 Uiso 1 1 calc R . .
H89B H 0.1695 0.2466 0.4198 0.117 Uiso 1 1 calc R . .
C15 C -0.0577(9) 0.1515(9) 0.8715(8) 0.088(4) Uani 1 1 d . . .
H15A H -0.0199 0.1411 0.9165 0.105 Uiso 1 1 calc R . .
H15B H -0.0895 0.2085 0.8741 0.105 Uiso 1 1 calc R . .
C50 C 0.3354(8) 0.3841(11) 0.0250(11) 0.126(6) Uani 1 1 d . . .
H50A H 0.3307 0.3238 0.0226 0.151 Uiso 1 1 calc R . .
H50B H 0.3631 0.4065 -0.0308 0.151 Uiso 1 1 calc R . .
C80 C 0.4746(11) 0.1663(10) 0.6143(12) 0.131(6) Uani 1 1 d . . .
H80A H 0.5305 0.1390 0.5914 0.158 Uiso 1 1 calc R . .
H80B H 0.4780 0.1705 0.6745 0.158 Uiso 1 1 calc R . .
C13 C -0.1130(12) 0.0245(11) 0.8338(9) 0.126(6) Uani 1 1 d . . .
H13A H -0.1714 0.0141 0.8298 0.151 Uiso 1 1 calc R . .
H13B H -0.0844 -0.0283 0.8622 0.151 Uiso 1 1 calc R . .
C22 C -0.1689(11) 0.0789(10) 0.9727(9) 0.127(6) Uani 1 1 d . . .
H22A H -0.2175 0.0491 0.9704 0.190 Uiso 1 1 calc R . .
H22B H -0.1890 0.1351 0.9894 0.190 Uiso 1 1 calc R . .
H22C H -0.1335 0.0468 1.0141 0.190 Uiso 1 1 calc R . .
C51 C 0.3900(10) 0.3870(16) 0.0847(14) 0.151(10) Uani 1 1 d . . .
C55 C 0.4730(8) 0.3289(11) 0.0763(10) 0.128(6) Uani 1 1 d . . .
H55A H 0.4830 0.2981 0.1317 0.192 Uiso 1 1 calc R . .
H55B H 0.5194 0.3626 0.0548 0.192 Uiso 1 1 calc R . .
H55C H 0.4701 0.2885 0.0370 0.192 Uiso 1 1 calc R . .
C81 C 0.4160(15) 0.1099(11) 0.6128(19) 0.169(12) Uani 1 1 d . . .
C23 C -0.1987(17) 0.1414(17) 0.8348(17) 0.219(11) Uani 1 1 d . . .
H23A H -0.1747 0.1698 0.7807 0.328 Uiso 1 1 calc R . .
H23B H -0.2312 0.1836 0.8687 0.328 Uiso 1 1 calc R . .
H23C H -0.2359 0.1017 0.8245 0.328 Uiso 1 1 calc R . .
C14 C -0.1185(15) 0.0875(13) 0.8881(10) 0.128(7) Uani 1 1 d . . .
C19 C 0.1651(13) 0.1870(14) 0.8940(15) 0.166(8) Uani 1 1 d . . .
H19A H 0.1686 0.1362 0.8649 0.199 Uiso 1 1 calc R . .
H19B H 0.1149 0.1876 0.9371 0.199 Uiso 1 1 calc R . .


_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
O7 C79 1.181(12) . ?
C79 C78 1.411(15) . ?
C79 C80 1.518(17) . ?
C90 C91 1.34(2) . ?
C90 C89 1.48(2) . ?
C91 C92 1.68(2) . ?
C95 C19 1.65(2) . ?
C100 O8 1.214(13) . ?
C100 N3 1.381(13) . ?
C100 C10 1.569(15) . ?
C102 C103 1.480(19) . ?
C102 N1 1.491(13) . ?
C103 C104 1.35(2) . ?
C104 C105 1.61(2) . ?
O10 C106 1.200(13) . ?
C106 C68 1.457(15) . ?
C106 C66 1.533(16) . ?
C111 C81 1.46(2) . ?
C112 C51 1.69(3) . ?
C110 C81 1.66(3) . ?
C110 C80 2.00(4) . ?
N5 C1 1.341(13) . ?
N5 C25 1.374(13) . ?
O5 C49 1.191(12) . ?
N4 C38 1.321(12) . ?
N4 C40 1.388(12) . ?
N6 C69 1.295(13) . ?
N6 C71 1.390(13) . ?
O2 C12 1.210(12) . ?
O6 C56 1.228(13) . ?
O3 C31 1.221(12) . ?
O9 C85 1.215(14) . ?
C38 C47 1.366(13) . ?
C38 C37 1.449(14) . ?
C1 C9 1.348(13) . ?
C1 C2 1.470(14) . ?
C69 C68 1.352(14) . ?
C69 C65 1.486(14) . ?
C25 C26 1.366(14) . ?
C25 C30 1.381(13) . ?
C47 C31 1.406(13) . ?
C47 C46 1.501(13) . ?
C30 C29 1.392(13) . ?
C30 C10 1.554(13) . ?
O1 C8 1.199(11) . ?
C68 C73 1.485(14) . ?
C72 C71 1.391(13) . ?
C72 C74 1.411(14) . ?
C72 C73 1.555(14) . ?
N1 C53 1.360(13) . ?
N1 C56 1.398(14) . ?
C48 C53 1.343(13) . ?
C48 C49 1.400(15) . ?
C48 C46 1.483(14) . ?
C9 C8 1.449(14) . ?
C9 C10 1.481(13) . ?
C45 C40 1.384(13) . ?
C45 C44 1.407(14) . ?
C45 C46 1.545(13) . ?
C78 C83 1.336(14) . ?
C78 C73 1.461(15) . ?
C73 C85 1.581(15) . ?
N3 C16 1.400(13) . ?
N3 C21 1.476(13) . ?
C40 C41 1.371(14) . ?
C46 C56 1.547(15) . ?
C71 C77 1.348(14) . ?
N2 C83 1.356(13) . ?
N2 C85 1.370(13) . ?
N2 C89 1.513(13) . ?
C11 C16 1.346(13) . ?
C11 C12 1.376(15) . ?
C11 C10 1.502(14) . ?
C44 C43 1.341(14) . ?
C3 C2 1.375(14) . ?
C3 C4 1.395(15) . ?
C7 C6 1.379(14) . ?
C7 C2 1.395(14) . ?
C7 C8 1.514(15) . ?
C37 C32 1.375(14) . ?
C37 C36 1.413(14) . ?
C41 C42 1.368(14) . ?
C77 C76 1.387(15) . ?
C64 C65 1.393(14) . ?
C64 C63 1.448(16) . ?
C36 C35 1.400(15) . ?
C74 C75 1.379(15) . ?
C29 C28 1.383(14) . ?
C65 C66 1.388(15) . ?
C31 C32 1.518(15) . ?
C32 C33 1.368(14) . ?
C26 C27 1.380(15) . ?
C28 C27 1.362(15) . ?
C83 C82 1.517(15) . ?
C66 C61 1.370(15) . ?
C43 C42 1.355(15) . ?
C52 C51 1.418(17) . ?
C52 C53 1.489(15) . ?
C76 C75 1.364(15) . ?
C34 C33 1.363(16) . ?
C34 C35 1.416(18) . ?
C5 C6 1.355(17) . ?
C5 C4 1.429(18) . ?
C16 C15 1.486(15) . ?
C62 C61 1.343(17) . ?
C62 C63 1.420(18) . ?
C12 C13 1.492(17) . ?
C21 C20 1.458(19) . ?
C49 C50 1.544(16) . ?
C82 C81 1.449(18) . ?
C20 C19 1.39(2) . ?
C15 C14 1.462(18) . ?
C50 C51 1.371(17) . ?
C80 C81 1.38(2) . ?
C13 C14 1.388(18) . ?
C22 C14 1.455(18) . ?
C51 C55 1.490(19) . ?
C23 C14 1.68(3) . ?

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
O7 C79 C78 124.8(12) . . ?
O7 C79 C80 120.9(11) . . ?
C78 C79 C80 114.1(11) . . ?
C91 C90 C89 114.6(18) . . ?
C90 C91 C92 110(2) . . ?
O8 C100 N3 125.9(11) . . ?
O8 C100 C10 126.7(11) . . ?
N3 C100 C10 107.4(11) . . ?
C103 C102 N1 113.0(12) . . ?
C104 C103 C102 121.2(18) . . ?
C103 C104 C105 113(2) . . ?
O10 C106 C68 128.9(12) . . ?
O10 C106 C66 126.8(12) . . ?
C68 C106 C66 104.3(11) . . ?
C81 C110 C80 42.9(11) . . ?
C1 N5 C25 119.0(9) . . ?
C38 N4 C40 118.1(8) . . ?
C69 N6 C71 119.7(10) . . ?
N4 C38 C47 126.2(10) . . ?
N4 C38 C37 125.8(9) . . ?
C47 C38 C37 108.0(10) . . ?
N5 C1 C9 123.9(10) . . ?
N5 C1 C2 125.5(10) . . ?
C9 C1 C2 110.6(10) . . ?
N6 C69 C68 126.2(10) . . ?
N6 C69 C65 124.7(11) . . ?
C68 C69 C65 108.9(10) . . ?
C26 C25 N5 118.7(10) . . ?
C26 C25 C30 119.2(11) . . ?
N5 C25 C30 122.1(10) . . ?
C38 C47 C31 110.5(10) . . ?
C38 C47 C46 122.0(9) . . ?
C31 C47 C46 127.5(9) . . ?
C25 C30 C29 120.4(10) . . ?
C25 C30 C10 122.1(10) . . ?
C29 C30 C10 117.6(10) . . ?
C69 C68 C106 110.9(10) . . ?
C69 C68 C73 122.8(10) . . ?
C106 C68 C73 126.3(11) . . ?
C71 C72 C74 119.3(10) . . ?
C71 C72 C73 122.7(10) . . ?
C74 C72 C73 117.9(10) . . ?
C53 N1 C56 109.4(10) . . ?
C53 N1 C102 130.2(10) . . ?
C56 N1 C102 120.2(11) . . ?
C53 C48 C49 122.6(11) . . ?
C53 C48 C46 110.2(10) . . ?
C49 C48 C46 127.1(10) . . ?
C1 C9 C8 109.9(10) . . ?
C1 C9 C10 124.7(10) . . ?
C8 C9 C10 125.4(10) . . ?
C40 C45 C44 118.5(10) . . ?
C40 C45 C46 122.0(10) . . ?
C44 C45 C46 119.5(9) . . ?
C83 C78 C79 123.9(12) . . ?
C83 C78 C73 109.3(10) . . ?
C79 C78 C73 126.6(11) . . ?
C78 C73 C68 116.4(9) . . ?
C78 C73 C72 114.9(9) . . ?
C68 C73 C72 108.4(9) . . ?
C78 C73 C85 101.3(9) . . ?
C68 C73 C85 110.2(9) . . ?
C72 C73 C85 104.8(8) . . ?
C100 N3 C16 110.3(10) . . ?
C100 N3 C21 121.0(11) . . ?
C16 N3 C21 128.5(10) . . ?
C41 C40 C45 119.0(11) . . ?
C41 C40 N4 118.7(9) . . ?
C45 C40 N4 122.3(10) . . ?
C48 C46 C47 115.2(9) . . ?
C48 C46 C45 114.5(8) . . ?
C47 C46 C45 109.3(8) . . ?
C48 C46 C56 100.7(9) . . ?
C47 C46 C56 110.3(8) . . ?
C45 C46 C56 106.1(8) . . ?
C77 C71 N6 120.6(11) . . ?
C77 C71 C72 119.3(11) . . ?
N6 C71 C72 120.1(10) . . ?
C83 N2 C85 110.0(10) . . ?
C83 N2 C89 127.4(11) . . ?
C85 N2 C89 122.3(11) . . ?
C16 C11 C12 120.6(12) . . ?
C16 C11 C10 110.7(10) . . ?
C12 C11 C10 128.6(10) . . ?
C43 C44 C45 121.0(10) . . ?
C9 C10 C11 116.0(9) . . ?
C9 C10 C30 108.2(8) . . ?
C11 C10 C30 112.9(8) . . ?
C9 C10 C100 111.4(8) . . ?
C11 C10 C100 100.5(9) . . ?
C30 C10 C100 107.5(8) . . ?
C2 C3 C4 116.4(12) . . ?
C6 C7 C2 120.8(12) . . ?
C6 C7 C8 130.8(12) . . ?
C2 C7 C8 108.3(10) . . ?
C32 C37 C36 121.5(11) . . ?
C32 C37 C38 109.8(10) . . ?
C36 C37 C38 128.5(11) . . ?
C42 C41 C40 121.0(10) . . ?
C71 C77 C76 122.2(12) . . ?
C65 C64 C63 114.7(12) . . ?
C35 C36 C37 114.5(12) . . ?
C75 C74 C72 119.4(11) . . ?
C28 C29 C30 119.9(10) . . ?
C66 C65 C64 121.3(11) . . ?
C66 C65 C69 108.3(11) . . ?
C64 C65 C69 130.3(12) . . ?
O3 C31 C47 129.3(11) . . ?
O3 C31 C32 124.6(11) . . ?
C47 C31 C32 106.1(10) . . ?
O1 C8 C9 129.6(11) . . ?
O1 C8 C7 125.9(10) . . ?
C9 C8 C7 104.5(10) . . ?
C3 C2 C7 122.7(11) . . ?
C3 C2 C1 130.8(12) . . ?
C7 C2 C1 106.5(10) . . ?
C33 C32 C37 123.1(11) . . ?
C33 C32 C31 131.3(12) . . ?
C37 C32 C31 105.6(10) . . ?
O6 C56 N1 124.3(11) . . ?
O6 C56 C46 128.4(11) . . ?
N1 C56 C46 107.3(11) . . ?
C25 C26 C27 120.2(11) . . ?
C27 C28 C29 118.8(11) . . ?
C78 C83 N2 113.3(11) . . ?
C78 C83 C82 122.9(12) . . ?
N2 C83 C82 123.8(11) . . ?
C61 C66 C65 124.0(12) . . ?
C61 C66 C106 128.6(13) . . ?
C65 C66 C106 107.4(11) . . ?
C28 C27 C26 121.5(11) . . ?
C44 C43 C42 120.2(11) . . ?
C51 C52 C53 114.5(11) . . ?
C43 C42 C41 120.3(11) . . ?
C75 C76 C77 119.1(11) . . ?
C76 C75 C74 120.7(11) . . ?
C33 C34 C35 120.3(13) . . ?
C6 C5 C4 121.3(13) . . ?
C48 C53 N1 112.2(10) . . ?
C48 C53 C52 123.7(11) . . ?
N1 C53 C52 124.0(10) . . ?
C34 C33 C32 117.7(12) . . ?
C11 C16 N3 110.9(10) . . ?
C11 C16 C15 125.7(12) . . ?
N3 C16 C15 123.3(10) . . ?
O9 C85 N2 125.1(11) . . ?
O9 C85 C73 129.0(11) . . ?
N2 C85 C73 106.0(11) . . ?
C61 C62 C63 122.2(13) . . ?
O2 C12 C11 123.2(13) . . ?
O2 C12 C13 119.5(13) . . ?
C11 C12 C13 116.9(11) . . ?
C20 C21 N3 114.6(12) . . ?
O5 C49 C48 124.7(12) . . ?
O5 C49 C50 120.2(11) . . ?
C48 C49 C50 115.1(11) . . ?
C5 C6 C7 118.2(13) . . ?
C62 C61 C66 117.0(13) . . ?
C36 C35 C34 122.8(12) . . ?
C62 C63 C64 120.7(12) . . ?
C3 C4 C5 120.6(12) . . ?
C81 C82 C83 114.2(12) . . ?
C19 C20 C21 116.1(17) . . ?
C90 C89 N2 113.0(12) . . ?
C14 C15 C16 112.9(11) . . ?
C51 C50 C49 119.6(13) . . ?
C81 C80 C79 122.1(13) . . ?
C81 C80 C110 55.2(13) . . ?
C79 C80 C110 101.4(14) . . ?
C14 C13 C12 120.3(13) . . ?
C50 C51 C52 123.3(13) . . ?
C50 C51 C55 115.8(13) . . ?
C52 C51 C55 120.9(12) . . ?
C50 C51 C112 82.8(15) . . ?
C52 C51 C112 94.7(17) . . ?
C55 C51 C112 92.7(18) . . ?
C80 C81 C82 121.5(15) . . ?
C80 C81 C111 119.6(14) . . ?
C82 C81 C111 119.0(13) . . ?
C80 C81 C110 81.9(16) . . ?
C82 C81 C110 95.9(19) . . ?
C111 C81 C110 94(2) . . ?
C13 C14 C22 120.7(14) . . ?
C13 C14 C15 120.2(14) . . ?
C22 C14 C15 117.4(13) . . ?
C13 C14 C23 87.4(16) . . ?
C22 C14 C23 96.3(17) . . ?
C15 C14 C23 99.7(16) . . ?
C20 C19 C95 109.0(19) . . ?

_diffrn_measured_fraction_theta_max 0.890
_diffrn_reflns_theta_full        24.84
_diffrn_measured_fraction_theta_full 0.890
_refine_diff_density_max         1.739
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.140
