# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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
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# 
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#  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_new
#TrackingRef '12082_web_deposit_cif_file_0_Sabari.V_1340359945.new.cif'




_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C27 H33 N5 O7'

_chemical_formula_weight         539.58



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'
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)



loop_

_symmetry_equiv_pos_as_xyz


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



_cell_length_a                   10.3833(7)

_cell_length_b                   10.5874(7)

_cell_length_c                   13.2957(9)

_cell_angle_alpha                90.00

_cell_angle_beta                 111.926(3)

_cell_angle_gamma                90.00

_cell_volume                     1355.90(16)

_cell_formula_units_Z            2

_cell_measurement_temperature    298(2)

_cell_measurement_reflns_used    4538

_cell_measurement_theta_min      2.86

_cell_measurement_theta_max      27.37



_exptl_crystal_description       Rectangular

_exptl_crystal_colour            clear

_exptl_crystal_size_max          0.45

_exptl_crystal_size_mid          0.25

_exptl_crystal_size_min          0.15

_exptl_crystal_density_meas      0

_exptl_crystal_density_diffrn    1.322

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             572

_exptl_absorpt_coefficient_mu    0.097

_exptl_absorpt_correction_type   none

_exptl_absorpt_correction_T_min  0.9577

_exptl_absorpt_correction_T_max  0.9856

_exptl_absorpt_process_details   ?



_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  'CCD area detector'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            8849

_diffrn_reflns_av_R_equivalents  0.0286

_diffrn_reflns_av_sigmaI/netI    0.0392

_diffrn_reflns_limit_h_min       -12

_diffrn_reflns_limit_h_max       13

_diffrn_reflns_limit_k_min       -11

_diffrn_reflns_limit_k_max       13

_diffrn_reflns_limit_l_min       -16

_diffrn_reflns_limit_l_max       17

_diffrn_reflns_theta_min         1.65

_diffrn_reflns_theta_max         28.32

_reflns_number_total             4958

_reflns_number_gt                4022

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SMART'

_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 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)+(0.0547P)²+0.3267P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'

_refine_ls_abs_structure_Flack   0.6(11)

_refine_ls_number_reflns         4958

_refine_ls_number_parameters     356

_refine_ls_number_restraints     1

_refine_ls_R_factor_all          0.0592

_refine_ls_R_factor_gt           0.0432

_refine_ls_wR_factor_ref         0.1153

_refine_ls_wR_factor_gt          0.1031

_refine_ls_goodness_of_fit_ref   1.034

_refine_ls_restrained_S_all      1.034

_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








































































C1 C 0.8264(3) 0.5105(3) 0.5279(2) 0.0511(7) Uani 1 1 d . . .
C2 C 0.8571(5) 0.4875(4) 0.4368(3) 0.0749(11) Uani 1 1 d . . .
H2 H 0.7913 0.4528 0.3746 0.090 Uiso 1 1 calc R . .
C3 C 0.9874(6) 0.5174(4) 0.4410(4) 0.0959(15) Uani 1 1 d . . .
H3 H 1.0102 0.5019 0.3809 0.115 Uiso 1 1 calc R . .
C4 C 1.0842(5) 0.5692(5) 0.5316(4) 0.0982(15) Uani 1 1 d . . .
H4 H 1.1723 0.5871 0.5325 0.118 Uiso 1 1 calc R . .
C5 C 1.0529(4) 0.5962(4) 0.6243(3) 0.0733(10) Uani 1 1 d . . .
H5 H 1.1176 0.6347 0.6851 0.088 Uiso 1 1 calc R . .
C6 C 0.9236(3) 0.5637(3) 0.6212(2) 0.0485(7) Uani 1 1 d . . .
C7 C 0.8616(2) 0.5728(2) 0.70699(19) 0.0363(5) Uani 1 1 d . . .
C8 C 0.8129(4) 0.8010(3) 0.6988(3) 0.0604(8) Uani 1 1 d . . .
H8A H 0.8382 0.8064 0.6365 0.091 Uiso 1 1 calc R . .
H8B H 0.8411 0.8767 0.7411 0.091 Uiso 1 1 calc R . .
H8C H 0.7141 0.7913 0.6756 0.091 Uiso 1 1 calc R . .
C9 C 0.8453(3) 0.6721(3) 0.8591(2) 0.0429(6) Uani 1 1 d . . .
H9A H 0.7457 0.6783 0.8396 0.051 Uiso 1 1 calc R . .
H9B H 0.8904 0.7342 0.9148 0.051 Uiso 1 1 calc R . .
C10 C 0.8964(2) 0.5391(2) 0.89904(18) 0.0332(5) Uani 1 1 d . . .
H10 H 0.9887 0.5473 0.9563 0.040 Uiso 1 1 calc R . .
C11 C 0.8033(2) 0.4692(2) 0.94813(17) 0.0344(5) Uani 1 1 d . . .
H11 H 0.7209 0.5215 0.9356 0.041 Uiso 1 1 calc R . .
C12 C 0.8161(3) 0.3663(3) 1.10617(19) 0.0411(6) Uani 1 1 d . . .
H12 H 0.8870 0.3105 1.1555 0.049 Uiso 1 1 calc R . .
C13 C 0.5901(3) 0.3892(3) 1.0978(2) 0.0505(7) Uani 1 1 d . . .
C14 C 0.5070(4) 0.5066(5) 1.0780(4) 0.1063(18) Uani 1 1 d . . .
H14A H 0.5392 0.5645 1.0370 0.159 Uiso 1 1 calc R . .
H14B H 0.5167 0.5444 1.1461 0.159 Uiso 1 1 calc R . .
H14C H 0.4110 0.4870 1.0381 0.159 Uiso 1 1 calc R . .
C15 C 0.5449(6) 0.2869(6) 1.1575(3) 0.125(2) Uani 1 1 d . . .
H15A H 0.4543 0.2570 1.1126 0.188 Uiso 1 1 calc R . .
H15B H 0.5419 0.3208 1.2235 0.188 Uiso 1 1 calc R . .
H15C H 0.6098 0.2181 1.1740 0.188 Uiso 1 1 calc R . .
C16 C 0.7180(2) 0.2918(3) 1.01028(18) 0.0372(5) Uani 1 1 d . . .
H16 H 0.7265 0.2002 1.0216 0.045 Uiso 1 1 calc R . .
C17 C 0.7542(2) 0.3351(2) 0.91498(17) 0.0317(5) Uani 1 1 d . . .
H17 H 0.6732 0.3329 0.8468 0.038 Uiso 1 1 calc R . .
C18 C 0.8198(3) 0.1431(3) 0.84920(19) 0.0423(6) Uani 1 1 d . . .
H18A H 0.7694 0.0923 0.8831 0.051 Uiso 1 1 calc R . .
H18B H 0.9004 0.0953 0.8512 0.051 Uiso 1 1 calc R . .
C19 C 0.7285(3) 0.1676(2) 0.73371(19) 0.0374(5) Uani 1 1 d . . .
N5 N 0.5883(2) 0.1602(2) 0.69886(19) 0.0511(6) Uani 1 1 d . . .
N4 N 0.5341(2) 0.1966(3) 0.59779(19) 0.0534(6) Uani 1 1 d . . .
C20 C 0.7622(3) 0.2086(3) 0.64934(19) 0.0386(6) Uani 1 1 d . . .
H22 H 0.8505 0.2220 0.6490 0.046 Uiso 1 1 calc R . .
C21 C 0.6120(3) 0.2830(3) 0.4616(2) 0.0526(7) Uani 1 1 d . . .
H23A H 0.5325 0.2421 0.4076 0.063 Uiso 1 1 calc R . .
H23B H 0.6913 0.2714 0.4407 0.063 Uiso 1 1 calc R . .
C22 C 0.5827(3) 0.4232(3) 0.4654(2) 0.0541(7) Uani 1 1 d . . .
H24A H 0.5596 0.4594 0.3937 0.065 Uiso 1 1 calc R . .
H24B H 0.5036 0.4345 0.4865 0.065 Uiso 1 1 calc R . .
C23 C 0.7078(3) 0.5326(2) 0.64044(19) 0.0394(6) Uani 1 1 d . . .
C24 C 0.9150(2) 0.4739(3) 0.80080(18) 0.0337(5) Uani 1 1 d . . .
H26 H 0.8561 0.3985 0.7808 0.040 Uiso 1 1 calc R . .
C25 C 1.0644(3) 0.4360(3) 0.8278(2) 0.0478(7) Uani 1 1 d . . .
C26 C 1.2120(4) 0.2770(5) 0.7989(4) 0.0992(16) Uani 1 1 d . . .
H28A H 1.2758 0.3116 0.8667 0.119 Uiso 1 1 calc R . .
H28B H 1.2080 0.1863 0.8081 0.119 Uiso 1 1 calc R . .
C27 C 1.2630(6) 0.3000(9) 0.7200(6) 0.173(4) Uani 1 1 d . . .
H29A H 1.2002 0.2666 0.6523 0.260 Uiso 1 1 calc R . .
H29B H 1.3520 0.2601 0.7389 0.260 Uiso 1 1 calc R . .
H29C H 1.2727 0.3894 0.7133 0.260 Uiso 1 1 calc R . .
N1 N 0.8816(2) 0.6924(2) 0.76435(16) 0.0394(5) Uani 1 1 d . . .
N2 N 0.6402(2) 0.2253(2) 0.56713(16) 0.0428(5) Uani 1 1 d . . .
N3 N 0.7030(2) 0.4887(2) 0.54232(16) 0.0461(5) Uani 1 1 d . . .
O1 O 0.87808(19) 0.4602(2) 1.06475(12) 0.0489(5) Uani 1 1 d . . .
O2 O 0.73214(19) 0.4169(2) 1.15831(13) 0.0522(5) Uani 1 1 d . . .
O3 O 0.58481(16) 0.33854(19) 0.99779(12) 0.0433(4) Uani 1 1 d . . .
O4 O 0.86505(16) 0.25833(16) 0.90989(12) 0.0360(4) Uani 1 1 d . . .
O5 O 0.61342(18) 0.5337(2) 0.67173(15) 0.0529(5) Uani 1 1 d . . .
O6 O 1.1627(2) 0.4926(3) 0.8882(2) 0.0823(9) Uani 1 1 d . . .
O7 O 1.0733(2) 0.3303(2) 0.77623(17) 0.0659(6) 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














































































C1 C2 1.384(4) . ?
C1 N3 1.385(4) . ?
C1 C6 1.393(4) . ?
C2 C3 1.369(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.363(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.417(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.371(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.508(3) . ?
C7 N1 1.453(3) . ?
C7 C24 1.563(3) . ?
C7 C23 1.568(3) . ?
C8 N1 1.458(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 N1 1.459(3) . ?
C9 C10 1.529(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.543(3) . ?
C10 C24 1.552(3) . ?
C10 H10 0.9800 . ?
C11 O1 1.455(3) . ?
C11 C17 1.517(4) . ?
C11 H11 0.9800 . ?
C12 O1 1.405(3) . ?
C12 O2 1.407(3) . ?
C12 C16 1.521(4) . ?
C12 H12 0.9800 . ?
C13 O3 1.416(3) . ?
C13 O2 1.422(3) . ?
C13 C14 1.480(5) . ?
C13 C15 1.517(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O3 1.419(3) . ?
C16 C17 1.521(3) . ?
C16 H16 0.9800 . ?
C17 O4 1.431(3) . ?
C17 H17 0.9800 . ?
C18 O4 1.442(3) . ?
C18 C19 1.496(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 N5 1.355(3) . ?
C19 C20 1.364(4) . ?
N5 N4 1.306(3) . ?
N4 N2 1.345(3) . ?
C20 N2 1.340(3) . ?
C20 H22 0.9300 . ?
C21 N2 1.456(3) . ?
C21 C22 1.520(4) . ?
C21 H23A 0.9700 . ?
C21 H23B 0.9700 . ?
C22 N3 1.461(3) . ?
C22 H24A 0.9700 . ?
C22 H24B 0.9700 . ?
C23 O5 1.199(3) . ?
C23 N3 1.368(3) . ?
C24 C25 1.510(3) . ?
C24 H26 0.9800 . ?
C25 O6 1.198(3) . ?
C25 O7 1.333(3) . ?
C26 C27 1.361(6) . ?
C26 O7 1.470(4) . ?
C26 H28A 0.9700 . ?
C26 H28B 0.9700 . ?
C27 H29A 0.9600 . ?
C27 H29B 0.9600 . ?
C27 H29C 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




















































































































































C2 C1 N3 128.3(3) . . ?
C2 C1 C6 121.6(3) . . ?
N3 C1 C6 110.1(2) . . ?
C3 C2 C1 118.0(3) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 121.1(4) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 117.5(4) . . ?
C6 C5 H5 121.2 . . ?
C4 C5 H5 121.2 . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 C7 130.5(3) . . ?
C1 C6 C7 109.1(2) . . ?
N1 C7 C6 115.8(2) . . ?
N1 C7 C24 103.09(18) . . ?
C6 C7 C24 115.9(2) . . ?
N1 C7 C23 116.6(2) . . ?
C6 C7 C23 100.9(2) . . ?
C24 C7 C23 104.55(18) . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 105.5(2) . . ?
N1 C9 H9A 110.6 . . ?
C10 C9 H9A 110.6 . . ?
N1 C9 H9B 110.6 . . ?
C10 C9 H9B 110.6 . . ?
H9A C9 H9B 108.8 . . ?
C9 C10 C11 113.5(2) . . ?
C9 C10 C24 104.69(19) . . ?
C11 C10 C24 115.9(2) . . ?
C9 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C24 C10 H10 107.5 . . ?
O1 C11 C17 103.69(19) . . ?
O1 C11 C10 108.23(18) . . ?
C17 C11 C10 121.46(19) . . ?
O1 C11 H11 107.6 . . ?
C17 C11 H11 107.6 . . ?
C10 C11 H11 107.6 . . ?
O1 C12 O2 112.5(2) . . ?
O1 C12 C16 107.45(18) . . ?
O2 C12 C16 105.48(19) . . ?
O1 C12 H12 110.4 . . ?
O2 C12 H12 110.4 . . ?
C16 C12 H12 110.4 . . ?
O3 C13 O2 106.15(19) . . ?
O3 C13 C14 109.6(3) . . ?
O2 C13 C14 109.9(3) . . ?
O3 C13 C15 108.0(3) . . ?
O2 C13 C15 108.1(3) . . ?
C14 C13 C15 114.7(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 C17 109.3(2) . . ?
O3 C16 C12 103.59(19) . . ?
C17 C16 C12 104.23(19) . . ?
O3 C16 H16 113.0 . . ?
C17 C16 H16 113.0 . . ?
C12 C16 H16 113.0 . . ?
O4 C17 C11 110.86(18) . . ?
O4 C17 C16 108.76(19) . . ?
C11 C17 C16 101.58(18) . . ?
O4 C17 H17 111.7 . . ?
C11 C17 H17 111.7 . . ?
C16 C17 H17 111.7 . . ?
O4 C18 C19 112.1(2) . . ?
O4 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
O4 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
N5 C19 C20 108.0(2) . . ?
N5 C19 C18 121.9(2) . . ?
C20 C19 C18 129.9(2) . . ?
N4 N5 C19 109.3(2) . . ?
N5 N4 N2 106.9(2) . . ?
N2 C20 C19 105.0(2) . . ?
N2 C20 H22 127.5 . . ?
C19 C20 H22 127.5 . . ?
N2 C21 C22 110.4(2) . . ?
N2 C21 H23A 109.6 . . ?
C22 C21 H23A 109.6 . . ?
N2 C21 H23B 109.6 . . ?
C22 C21 H23B 109.6 . . ?
H23A C21 H23B 108.1 . . ?
N3 C22 C21 111.0(2) . . ?
N3 C22 H24A 109.4 . . ?
C21 C22 H24A 109.4 . . ?
N3 C22 H24B 109.4 . . ?
C21 C22 H24B 109.4 . . ?
H24A C22 H24B 108.0 . . ?
O5 C23 N3 126.2(2) . . ?
O5 C23 C7 126.4(2) . . ?
N3 C23 C7 107.3(2) . . ?
C25 C24 C10 110.97(19) . . ?
C25 C24 C7 113.2(2) . . ?
C10 C24 C7 104.8(2) . . ?
C25 C24 H26 109.2 . . ?
C10 C24 H26 109.2 . . ?
C7 C24 H26 109.2 . . ?
O6 C25 O7 124.0(2) . . ?
O6 C25 C24 124.7(3) . . ?
O7 C25 C24 111.3(2) . . ?
C27 C26 O7 114.0(4) . . ?
C27 C26 H28A 108.8 . . ?
O7 C26 H28A 108.8 . . ?
C27 C26 H28B 108.8 . . ?
O7 C26 H28B 108.8 . . ?
H28A C26 H28B 107.7 . . ?
C26 C27 H29A 109.5 . . ?
C26 C27 H29B 109.5 . . ?
H29A C27 H29B 109.5 . . ?
C26 C27 H29C 109.5 . . ?
H29A C27 H29C 109.5 . . ?
H29B C27 H29C 109.5 . . ?
C7 N1 C8 115.6(2) . . ?
C7 N1 C9 107.03(19) . . ?
C8 N1 C9 114.0(2) . . ?
C20 N2 N4 110.8(2) . . ?
C20 N2 C21 129.1(2) . . ?
N4 N2 C21 119.6(2) . . ?
C23 N3 C1 111.7(2) . . ?
C23 N3 C22 123.1(2) . . ?
C1 N3 C22 125.1(2) . . ?
C12 O1 C11 108.88(18) . . ?
C12 O2 C13 110.17(19) . . ?
C13 O3 C16 109.13(18) . . ?
C17 O4 C18 114.03(18) . . ?
C25 O7 C26 117.9(3) . . ?



loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag











































































































N3 C1 C2 C3 179.7(4) . . . . ?
C6 C1 C2 C3 0.7(5) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
C2 C3 C4 C5 -1.1(8) . . . . ?
C3 C4 C5 C6 2.6(7) . . . . ?
C4 C5 C6 C1 -2.4(5) . . . . ?
C4 C5 C6 C7 176.3(4) . . . . ?
C2 C1 C6 C5 0.8(5) . . . . ?
N3 C1 C6 C5 -178.4(3) . . . . ?
C2 C1 C6 C7 -178.1(3) . . . . ?
N3 C1 C6 C7 2.7(3) . . . . ?
C5 C6 C7 N1 47.2(5) . . . . ?
C1 C6 C7 N1 -134.0(2) . . . . ?
C5 C6 C7 C24 -73.8(4) . . . . ?
C1 C6 C7 C24 105.0(3) . . . . ?
C5 C6 C7 C23 174.1(3) . . . . ?
C1 C6 C7 C23 -7.2(3) . . . . ?
N1 C9 C10 C11 -146.14(19) . . . . ?
N1 C9 C10 C24 -18.8(2) . . . . ?
C9 C10 C11 O1 -109.0(2) . . . . ?
C24 C10 C11 O1 129.8(2) . . . . ?
C9 C10 C11 C17 131.4(2) . . . . ?
C24 C10 C11 C17 10.2(3) . . . . ?
O1 C12 C16 O3 -102.8(2) . . . . ?
O2 C12 C16 O3 17.3(3) . . . . ?
O1 C12 C16 C17 11.5(3) . . . . ?
O2 C12 C16 C17 131.7(2) . . . . ?
O1 C11 C17 O4 -78.0(2) . . . . ?
C10 C11 C17 O4 43.8(3) . . . . ?
O1 C11 C17 C16 37.5(2) . . . . ?
C10 C11 C17 C16 159.2(2) . . . . ?
O3 C16 C17 O4 -162.47(18) . . . . ?
C12 C16 C17 O4 87.3(2) . . . . ?
O3 C16 C17 C11 80.6(2) . . . . ?
C12 C16 C17 C11 -29.7(2) . . . . ?
O4 C18 C19 N5 -99.2(3) . . . . ?
O4 C18 C19 C20 75.3(3) . . . . ?
C20 C19 N5 N4 -1.1(3) . . . . ?
C18 C19 N5 N4 174.5(2) . . . . ?
C19 N5 N4 N2 1.1(3) . . . . ?
N5 C19 C20 N2 0.5(3) . . . . ?
C18 C19 C20 N2 -174.5(2) . . . . ?
N2 C21 C22 N3 61.9(3) . . . . ?
N1 C7 C23 O5 -47.9(3) . . . . ?
C6 C7 C23 O5 -174.3(3) . . . . ?
C24 C7 C23 O5 65.1(3) . . . . ?
N1 C7 C23 N3 135.7(2) . . . . ?
C6 C7 C23 N3 9.4(3) . . . . ?
C24 C7 C23 N3 -111.2(2) . . . . ?
C9 C10 C24 C25 118.4(2) . . . . ?
C11 C10 C24 C25 -115.8(2) . . . . ?
C9 C10 C24 C7 -4.2(2) . . . . ?
C11 C10 C24 C7 121.6(2) . . . . ?
N1 C7 C24 C25 -95.5(2) . . . . ?
C6 C7 C24 C25 32.1(3) . . . . ?
C23 C7 C24 C25 142.1(2) . . . . ?
N1 C7 C24 C10 25.6(2) . . . . ?
C6 C7 C24 C10 153.2(2) . . . . ?
C23 C7 C24 C10 -96.8(2) . . . . ?
C10 C24 C25 O6 -32.4(4) . . . . ?
C7 C24 C25 O6 85.1(4) . . . . ?
C10 C24 C25 O7 147.1(2) . . . . ?
C7 C24 C25 O7 -95.4(3) . . . . ?
C6 C7 N1 C8 65.4(3) . . . . ?
C24 C7 N1 C8 -167.0(2) . . . . ?
C23 C7 N1 C8 -53.1(3) . . . . ?
C6 C7 N1 C9 -166.5(2) . . . . ?
C24 C7 N1 C9 -38.9(2) . . . . ?
C23 C7 N1 C9 75.0(2) . . . . ?
C10 C9 N1 C7 37.0(3) . . . . ?
C10 C9 N1 C8 166.0(2) . . . . ?
C19 C20 N2 N4 0.1(3) . . . . ?
C19 C20 N2 C21 171.4(3) . . . . ?
N5 N4 N2 C20 -0.8(3) . . . . ?
N5 N4 N2 C21 -173.0(2) . . . . ?
C22 C21 N2 C20 -91.8(3) . . . . ?
C22 C21 N2 N4 78.8(3) . . . . ?
O5 C23 N3 C1 175.1(3) . . . . ?
C7 C23 N3 C1 -8.6(3) . . . . ?
O5 C23 N3 C22 -7.0(4) . . . . ?
C7 C23 N3 C22 169.4(2) . . . . ?
C2 C1 N3 C23 -175.2(3) . . . . ?
C6 C1 N3 C23 4.0(3) . . . . ?
C2 C1 N3 C22 6.9(5) . . . . ?
C6 C1 N3 C22 -173.9(3) . . . . ?
C21 C22 N3 C23 -107.2(3) . . . . ?
C21 C22 N3 C1 70.5(4) . . . . ?
O2 C12 O1 C11 -102.9(2) . . . . ?
C16 C12 O1 C11 12.8(3) . . . . ?
C17 C11 O1 C12 -32.1(2) . . . . ?
C10 C11 O1 C12 -162.3(2) . . . . ?
O1 C12 O2 C13 111.9(3) . . . . ?
C16 C12 O2 C13 -5.0(3) . . . . ?
O3 C13 O2 C12 -9.5(3) . . . . ?
C14 C13 O2 C12 -128.0(3) . . . . ?
C15 C13 O2 C12 106.2(3) . . . . ?
O2 C13 O3 C16 21.4(3) . . . . ?
C14 C13 O3 C16 140.0(3) . . . . ?
C15 C13 O3 C16 -94.3(3) . . . . ?
C17 C16 O3 C13 -134.5(2) . . . . ?
C12 C16 O3 C13 -23.9(3) . . . . ?
C11 C17 O4 C18 -162.45(18) . . . . ?
C16 C17 O4 C18 86.7(2) . . . . ?
C19 C18 O4 C17 60.5(3) . . . . ?
O6 C25 O7 C26 2.9(5) . . . . ?
C24 C25 O7 C26 -176.6(3) . . . . ?
C27 C26 O7 C25 -102.7(6) . . . . ?



_diffrn_measured_fraction_theta_max 0.926

_diffrn_reflns_theta_full        25.00

_diffrn_measured_fraction_theta_full 0.951

_refine_diff_density_max         0.282

_refine_diff_density_min         -0.187

_refine_diff_density_rms         0.044



_database_code_depnum_ccdc_archive 'CCDC 888096'
#######################################################################
#
#                 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_new
#TrackingRef '12083_web_deposit_cif_file_0_Sabari.V_1340360193.new.cif'




_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C35 H39 N5 O7'

_chemical_formula_weight         641.71



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)



loop_

_symmetry_equiv_pos_as_xyz


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



_cell_length_a                   10.1040(4)

_cell_length_b                   15.7277(7)

_cell_length_c                   10.7107(4)

_cell_angle_alpha                90.00

_cell_angle_beta                 106.895(2)

_cell_angle_gamma                90.00

_cell_volume                     1628.60(11)

_cell_formula_units_Z            2

_cell_measurement_temperature    298(2)

_cell_measurement_reflns_used    5585

_cell_measurement_theta_min      2.37

_cell_measurement_theta_max      27.78



_exptl_crystal_description       Rectangular

_exptl_crystal_colour            clear

_exptl_crystal_size_max          0.45

_exptl_crystal_size_mid          0.42

_exptl_crystal_size_min          0.25

_exptl_crystal_density_meas      0

_exptl_crystal_density_diffrn    1.309

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             680

_exptl_absorpt_coefficient_mu    0.092

_exptl_absorpt_correction_type   none

_exptl_absorpt_correction_T_min  0.9596

_exptl_absorpt_correction_T_max  0.9773

_exptl_absorpt_process_details   ?



_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  'CCD area detector'

_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean ?

_diffrn_standards_number         ?

_diffrn_standards_interval_count ?

_diffrn_standards_interval_time  ?

_diffrn_standards_decay_%        ?

_diffrn_reflns_number            12491

_diffrn_reflns_av_R_equivalents  0.0179

_diffrn_reflns_av_sigmaI/netI    0.0308

_diffrn_reflns_limit_h_min       -13

_diffrn_reflns_limit_h_max       11

_diffrn_reflns_limit_k_min       -20

_diffrn_reflns_limit_k_max       20

_diffrn_reflns_limit_l_min       -14

_diffrn_reflns_limit_l_max       11

_diffrn_reflns_theta_min         1.99

_diffrn_reflns_theta_max         28.34

_reflns_number_total             7457

_reflns_number_gt                5821

_reflns_threshold_expression     >2sigma(I)



_computing_data_collection       'Bruker SMART'

_computing_cell_refinement       'Bruker SMART'

_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 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)+(0.0508P)²+0.1694P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'

_refine_ls_abs_structure_Flack   -0.1(8)

_refine_ls_number_reflns         7457

_refine_ls_number_parameters     427

_refine_ls_number_restraints     1

_refine_ls_R_factor_all          0.0585

_refine_ls_R_factor_gt           0.0420

_refine_ls_wR_factor_ref         0.1081

_refine_ls_wR_factor_gt          0.0987

_refine_ls_goodness_of_fit_ref   1.030

_refine_ls_restrained_S_all      1.029

_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






















































































C1 C 0.7956(2) 0.13162(19) 0.3666(3) 0.0747(8) Uani 1 1 d . . .
H1 H 0.8698 0.1281 0.3319 0.090 Uiso 1 1 calc R . .
C2 C 0.8035(3) 0.1807(2) 0.4747(3) 0.0892(10) Uani 1 1 d . . .
H2 H 0.8846 0.2102 0.5143 0.107 Uiso 1 1 calc R . .
C3 C 0.6943(3) 0.1868(2) 0.5250(2) 0.0811(8) Uani 1 1 d . . .
H3 H 0.7022 0.2203 0.5984 0.097 Uiso 1 1 calc R . .
C4 C 0.5725(3) 0.14419(15) 0.4687(2) 0.0632(6) Uani 1 1 d . . .
H4 H 0.4979 0.1495 0.5025 0.076 Uiso 1 1 calc R . .
C5 C 0.5627(2) 0.09303(14) 0.36031(17) 0.0468(4) Uani 1 1 d . . .
C6 C 0.44399(18) 0.04213(13) 0.27375(16) 0.0423(4) Uani 1 1 d . . .
C7 C 0.3579(4) -0.0019(3) 0.4619(2) 0.1098(13) Uani 1 1 d . . .
H7A H 0.4378 -0.0225 0.5295 0.132 Uiso 1 1 calc R . .
H7B H 0.3486 0.0586 0.4741 0.132 Uiso 1 1 calc R . .
C8 C 0.2368(4) -0.0454(3) 0.4671(3) 0.1190(15) Uani 1 1 d . . .
H8A H 0.1932 -0.0153 0.5237 0.143 Uiso 1 1 calc R . .
H8B H 0.2601 -0.1023 0.5016 0.143 Uiso 1 1 calc R . .
C9 C 0.1439(3) -0.0497(2) 0.3360(3) 0.0972(11) Uani 1 1 d . . .
H9A H 0.0713 -0.0074 0.3239 0.117 Uiso 1 1 calc R . .
H9B H 0.1016 -0.1055 0.3191 0.117 Uiso 1 1 calc R . .
C10 C 0.2324(2) -0.03218(16) 0.24453(19) 0.0582(6) Uani 1 1 d . . .
H10 H 0.2314 -0.0822 0.1897 0.070 Uiso 1 1 calc R . .
C11 C 0.19390(18) 0.04727(13) 0.15778(17) 0.0445(4) Uani 1 1 d . . .
H11 H 0.1296 0.0818 0.1894 0.053 Uiso 1 1 calc R . .
C12 C 0.12497(17) 0.02438(13) 0.01697(16) 0.0431(4) Uani 1 1 d . . .
H12 H 0.1788 -0.0205 -0.0091 0.052 Uiso 1 1 calc R . .
C13 C -0.09325(19) -0.00356(15) -0.11976(19) 0.0535(5) Uani 1 1 d . . .
H13 H -0.1860 0.0170 -0.1238 0.064 Uiso 1 1 calc R . .
C14 C -0.0518(2) -0.07260(15) -0.29371(19) 0.0522(5) Uani 1 1 d . . .
C15 C 0.0362(3) -0.1485(2) -0.2984(4) 0.0973(10) Uani 1 1 d . . .
H15A H 0.1101 -0.1522 -0.2185 0.146 Uiso 1 1 calc R . .
H15B H 0.0741 -0.1429 -0.3705 0.146 Uiso 1 1 calc R . .
H15C H -0.0192 -0.1991 -0.3093 0.146 Uiso 1 1 calc R . .
C16 C -0.1724(3) -0.0634(2) -0.4153(3) 0.0944(9) Uani 1 1 d . . .
H16A H -0.2271 -0.1144 -0.4286 0.142 Uiso 1 1 calc R . .
H16B H -0.1386 -0.0541 -0.4892 0.142 Uiso 1 1 calc R . .
H16C H -0.2284 -0.0160 -0.4055 0.142 Uiso 1 1 calc R . .
C17 C -0.0230(2) 0.05727(14) -0.19135(19) 0.0508(5) Uani 1 1 d . . .
H17 H -0.0858 0.1004 -0.2424 0.061 Uiso 1 1 calc R . .
C18 C 0.09750(19) 0.09488(13) -0.08426(17) 0.0442(4) Uani 1 1 d . . .
H18 H 0.1781 0.1045 -0.1159 0.053 Uiso 1 1 calc R . .
C19 C 0.0354(2) 0.24583(16) -0.1013(3) 0.0684(6) Uani 1 1 d . . .
H19A H 0.0399 0.2938 -0.0432 0.082 Uiso 1 1 calc R . .
H19B H -0.0581 0.2430 -0.1595 0.082 Uiso 1 1 calc R . .
C20 C 0.1320(2) 0.26131(14) -0.1800(2) 0.0575(5) Uani 1 1 d . . .
C21 C 0.2701(2) 0.27469(14) -0.1458(2) 0.0569(5) Uani 1 1 d . . .
H21 H 0.3290 0.2814 -0.0617 0.068 Uiso 1 1 calc R . .
C22 C 0.4427(3) 0.27380(16) -0.2765(2) 0.0677(6) Uani 1 1 d . . .
H22A H 0.4861 0.3293 -0.2586 0.081 Uiso 1 1 calc R . .
H22B H 0.4353 0.2588 -0.3661 0.081 Uiso 1 1 calc R . .
C23 C 0.5286(3) 0.20860(14) -0.1850(2) 0.0577(5) Uani 1 1 d . . .
C24 C 0.6434(3) 0.23013(16) -0.0874(3) 0.0675(6) Uani 1 1 d . . .
H24 H 0.6770 0.2855 -0.0824 0.081 Uiso 1 1 calc R . .
C25 C 0.7112(3) 0.17084(18) 0.0046(3) 0.0687(6) Uani 1 1 d . . .
H25 H 0.7907 0.1864 0.0697 0.082 Uiso 1 1 calc R . .
C26 C 0.6616(2) 0.08878(15) 0.0004(2) 0.0591(5) Uani 1 1 d . . .
C27 C 0.5478(3) 0.06646(14) -0.1009(2) 0.0660(6) Uani 1 1 d . . .
H27 H 0.5149 0.0109 -0.1068 0.079 Uiso 1 1 calc R . .
C28 C 0.4818(3) 0.12539(15) -0.1938(2) 0.0661(6) Uani 1 1 d . . .
H28 H 0.4059 0.1092 -0.2623 0.079 Uiso 1 1 calc R . .
C29 C 0.7209(3) 0.02541(17) 0.1081(2) 0.0706(7) Uani 1 1 d . . .
H29A H 0.7135 -0.0316 0.0722 0.085 Uiso 1 1 calc R . .
H29B H 0.8180 0.0376 0.1491 0.085 Uiso 1 1 calc R . .
C30 C 0.6742(2) 0.08752(14) 0.31090(19) 0.0515(5) Uani 1 1 d . . .
C31 C 0.5152(2) -0.00242(13) 0.18257(18) 0.0467(4) Uani 1 1 d . . .
C32 C 0.32787(17) 0.09812(12) 0.17560(16) 0.0394(4) Uani 1 1 d . . .
H32 H 0.3481 0.1017 0.0916 0.047 Uiso 1 1 calc R . .
C33 C 0.32448(19) 0.18624(13) 0.22868(18) 0.0463(4) Uani 1 1 d . . .
C34 C 0.4340(3) 0.32167(15) 0.2405(3) 0.0700(6) Uani 1 1 d . . .
H34A H 0.4424 0.3191 0.3329 0.084 Uiso 1 1 calc R . .
H34B H 0.3613 0.3617 0.1995 0.084 Uiso 1 1 calc R . .
C35 C 0.5669(3) 0.34850(17) 0.2201(3) 0.0749(7) Uani 1 1 d . . .
H35A H 0.6376 0.3080 0.2602 0.112 Uiso 1 1 calc R . .
H35B H 0.5923 0.4035 0.2586 0.112 Uiso 1 1 calc R . .
H35C H 0.5568 0.3514 0.1282 0.112 Uiso 1 1 calc R . .
N1 N 0.37326(18) -0.01919(12) 0.33251(15) 0.0539(4) Uani 1 1 d . . .
N2 N 0.0879(3) 0.25654(19) -0.3112(2) 0.0938(8) Uani 1 1 d . . .
N3 N 0.1920(3) 0.26563(19) -0.35802(19) 0.0953(8) Uani 1 1 d . . .
N4 N 0.3053(2) 0.27626(12) -0.25738(16) 0.0590(5) Uani 1 1 d . . .
N5 N 0.64457(17) 0.03089(12) 0.20493(17) 0.0541(4) Uani 1 1 d . . .
O1 O -0.01072(14) -0.00854(11) 0.00967(13) 0.0579(4) Uani 1 1 d . . .
O2 O -0.10125(17) -0.08168(11) -0.18357(15) 0.0680(4) Uani 1 1 d . . .
O3 O 0.03145(15) 0.00180(10) -0.26911(13) 0.0588(4) Uani 1 1 d . . .
O4 O 0.06349(15) 0.16923(9) -0.02488(13) 0.0552(3) Uani 1 1 d . . .
O5 O 0.26603(19) 0.20689(11) 0.30663(17) 0.0720(5) Uani 1 1 d . . .
O6 O 0.40246(15) 0.23814(8) 0.18155(13) 0.0520(3) Uani 1 1 d . . .
O7 O 0.46332(18) -0.05486(9) 0.09915(15) 0.0617(4) 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






























































































C1 C2 1.375(4) . ?
C1 C30 1.385(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.365(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.377(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(3) . ?
C4 H4 0.9300 . ?
C5 C30 1.380(3) . ?
C5 C6 1.514(3) . ?
C6 N1 1.448(2) . ?
C6 C31 1.540(3) . ?
C6 C32 1.594(2) . ?
C7 C8 1.416(4) . ?
C7 N1 1.465(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.447(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.531(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N1 1.475(3) . ?
C10 C11 1.538(3) . ?
C10 H10 0.9800 . ?
C11 C12 1.510(2) . ?
C11 C32 1.536(3) . ?
C11 H11 0.9800 . ?
C12 O1 1.446(2) . ?
C12 C18 1.519(3) . ?
C12 H12 0.9800 . ?
C13 O1 1.397(2) . ?
C13 O2 1.397(3) . ?
C13 C17 1.524(3) . ?
C13 H13 0.9800 . ?
C14 O2 1.416(2) . ?
C14 O3 1.420(3) . ?
C14 C15 1.498(4) . ?
C14 C16 1.510(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 O3 1.423(2) . ?
C17 C18 1.529(3) . ?
C17 H17 0.9800 . ?
C18 O4 1.420(2) . ?
C18 H18 0.9800 . ?
C19 O4 1.438(3) . ?
C19 C20 1.483(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 N2 1.347(3) . ?
C20 C21 1.353(3) . ?
C21 N4 1.342(3) . ?
C21 H21 0.9300 . ?
C22 N4 1.462(3) . ?
C22 C23 1.507(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.360(4) . ?
C23 C28 1.385(3) . ?
C24 C25 1.385(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.377(4) . ?
C26 C29 1.511(3) . ?
C27 C28 1.382(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 N5 1.464(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 N5 1.405(3) . ?
C31 O7 1.217(2) . ?
C31 N5 1.363(3) . ?
C32 C33 1.502(3) . ?
C32 H32 0.9800 . ?
C33 O5 1.199(2) . ?
C33 O6 1.332(2) . ?
C34 O6 1.452(3) . ?
C34 C35 1.483(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
N2 N3 1.299(3) . ?
N3 N4 1.335(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


















































































































































































C2 C1 C30 118.1(3) . . ?
C2 C1 H1 120.9 . . ?
C30 C1 H1 120.9 . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C30 C5 C4 119.22(19) . . ?
C30 C5 C6 108.77(17) . . ?
C4 C5 C6 131.90(19) . . ?
N1 C6 C5 119.28(14) . . ?
N1 C6 C31 110.69(16) . . ?
C5 C6 C31 101.29(15) . . ?
N1 C6 C32 107.03(14) . . ?
C5 C6 C32 114.33(16) . . ?
C31 C6 C32 102.90(13) . . ?
C8 C7 N1 106.1(2) . . ?
C8 C7 H7A 110.5 . . ?
N1 C7 H7A 110.5 . . ?
C8 C7 H7B 110.5 . . ?
N1 C7 H7B 110.5 . . ?
H7A C7 H7B 108.7 . . ?
C7 C8 C9 108.0(2) . . ?
C7 C8 H8A 110.1 . . ?
C9 C8 H8A 110.1 . . ?
C7 C8 H8B 110.1 . . ?
C9 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?
C8 C9 C10 106.1(2) . . ?
C8 C9 H9A 110.5 . . ?
C10 C9 H9A 110.5 . . ?
C8 C9 H9B 110.5 . . ?
C10 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
N1 C10 C9 104.52(17) . . ?
N1 C10 C11 107.51(16) . . ?
C9 C10 C11 116.1(2) . . ?
N1 C10 H10 109.5 . . ?
C9 C10 H10 109.5 . . ?
C11 C10 H10 109.5 . . ?
C12 C11 C32 112.49(14) . . ?
C12 C11 C10 111.84(16) . . ?
C32 C11 C10 106.80(15) . . ?
C12 C11 H11 108.5 . . ?
C32 C11 H11 108.5 . . ?
C10 C11 H11 108.5 . . ?
O1 C12 C11 107.11(14) . . ?
O1 C12 C18 104.42(14) . . ?
C11 C12 C18 118.34(16) . . ?
O1 C12 H12 108.9 . . ?
C11 C12 H12 108.9 . . ?
C18 C12 H12 108.9 . . ?
O1 C13 O2 111.7(2) . . ?
O1 C13 C17 107.67(15) . . ?
O2 C13 C17 105.97(15) . . ?
O1 C13 H13 110.5 . . ?
O2 C13 H13 110.5 . . ?
C17 C13 H13 110.5 . . ?
O2 C14 O3 105.18(15) . . ?
O2 C14 C15 107.7(2) . . ?
O3 C14 C15 109.75(19) . . ?
O2 C14 C16 109.6(2) . . ?
O3 C14 C16 111.6(2) . . ?
C15 C14 C16 112.7(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C17 C13 103.04(16) . . ?
O3 C17 C18 108.49(15) . . ?
C13 C17 C18 104.55(15) . . ?
O3 C17 H17 113.3 . . ?
C13 C17 H17 113.3 . . ?
C18 C17 H17 113.3 . . ?
O4 C18 C12 107.40(14) . . ?
O4 C18 C17 114.27(15) . . ?
C12 C18 C17 101.16(16) . . ?
O4 C18 H18 111.2 . . ?
C12 C18 H18 111.2 . . ?
C17 C18 H18 111.2 . . ?
O4 C19 C20 114.06(19) . . ?
O4 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
O4 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
N2 C20 C21 107.1(2) . . ?
N2 C20 C19 120.7(2) . . ?
C21 C20 C19 132.0(2) . . ?
N4 C21 C20 106.31(18) . . ?
N4 C21 H21 126.8 . . ?
C20 C21 H21 126.8 . . ?
N4 C22 C23 108.54(18) . . ?
N4 C22 H22A 110.0 . . ?
C23 C22 H22A 110.0 . . ?
N4 C22 H22B 110.0 . . ?
C23 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
C24 C23 C28 119.1(2) . . ?
C24 C23 C22 122.1(2) . . ?
C28 C23 C22 118.6(2) . . ?
C23 C24 C25 121.0(2) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C27 C26 C25 118.5(2) . . ?
C27 C26 C29 119.2(2) . . ?
C25 C26 C29 122.1(2) . . ?
C26 C27 C28 120.9(2) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C23 120.1(2) . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
N5 C29 C26 109.17(17) . . ?
N5 C29 H29A 109.8 . . ?
C26 C29 H29A 109.8 . . ?
N5 C29 H29B 109.8 . . ?
C26 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
C5 C30 C1 121.5(2) . . ?
C5 C30 N5 110.11(17) . . ?
C1 C30 N5 128.3(2) . . ?
O7 C31 N5 125.19(18) . . ?
O7 C31 C6 126.34(18) . . ?
N5 C31 C6 108.35(16) . . ?
C33 C32 C11 114.28(15) . . ?
C33 C32 C6 110.70(14) . . ?
C11 C32 C6 104.34(14) . . ?
C33 C32 H32 109.1 . . ?
C11 C32 H32 109.1 . . ?
C6 C32 H32 109.1 . . ?
O5 C33 O6 124.28(19) . . ?
O5 C33 C32 125.69(19) . . ?
O6 C33 C32 109.94(15) . . ?
O6 C34 C35 106.7(2) . . ?
O6 C34 H34A 110.4 . . ?
C35 C34 H34A 110.4 . . ?
O6 C34 H34B 110.4 . . ?
C35 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C6 N1 C7 119.3(2) . . ?
C6 N1 C10 108.72(14) . . ?
C7 N1 C10 106.39(19) . . ?
N3 N2 C20 109.7(2) . . ?
N2 N3 N4 107.60(19) . . ?
N3 N4 C21 109.3(2) . . ?
N3 N4 C22 120.7(2) . . ?
C21 N4 C22 129.19(19) . . ?
C31 N5 C30 110.73(16) . . ?
C31 N5 C29 121.92(19) . . ?
C30 N5 C29 125.26(19) . . ?
C13 O1 C12 108.46(14) . . ?
C13 O2 C14 109.56(17) . . ?
C17 O3 C14 107.75(15) . . ?
C18 O4 C19 117.92(16) . . ?
C33 O6 C34 118.00(17) . . ?



loop_

_geom_torsion_atom_site_label_1

_geom_torsion_atom_site_label_2

_geom_torsion_atom_site_label_3

_geom_torsion_atom_site_label_4

_geom_torsion

_geom_torsion_site_symmetry_1

_geom_torsion_site_symmetry_2

_geom_torsion_site_symmetry_3

_geom_torsion_site_symmetry_4

_geom_torsion_publ_flag


































































































































C30 C1 C2 C3 -0.8(4) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C3 C4 C5 C30 -1.1(3) . . . . ?
C3 C4 C5 C6 -176.8(2) . . . . ?
C30 C5 C6 N1 129.78(18) . . . . ?
C4 C5 C6 N1 -54.2(3) . . . . ?
C30 C5 C6 C31 8.12(19) . . . . ?
C4 C5 C6 C31 -175.9(2) . . . . ?
C30 C5 C6 C32 -101.76(19) . . . . ?
C4 C5 C6 C32 74.2(3) . . . . ?
N1 C7 C8 C9 -29.4(5) . . . . ?
C7 C8 C9 C10 18.0(5) . . . . ?
C8 C9 C10 N1 0.2(4) . . . . ?
C8 C9 C10 C11 -118.0(3) . . . . ?
N1 C10 C11 C12 136.17(17) . . . . ?
C9 C10 C11 C12 -107.2(2) . . . . ?
N1 C10 C11 C32 12.7(2) . . . . ?
C9 C10 C11 C32 129.3(2) . . . . ?
C32 C11 C12 O1 -169.47(16) . . . . ?
C10 C11 C12 O1 70.3(2) . . . . ?
C32 C11 C12 C18 -51.9(2) . . . . ?
C10 C11 C12 C18 -172.14(16) . . . . ?
O1 C13 C17 O3 106.08(17) . . . . ?
O2 C13 C17 O3 -13.54(19) . . . . ?
O1 C13 C17 C18 -7.3(2) . . . . ?
O2 C13 C17 C18 -126.89(17) . . . . ?
O1 C12 C18 O4 83.51(17) . . . . ?
C11 C12 C18 O4 -35.4(2) . . . . ?
O1 C12 C18 C17 -36.54(18) . . . . ?
C11 C12 C18 C17 -155.49(16) . . . . ?
O3 C17 C18 O4 161.90(15) . . . . ?
C13 C17 C18 O4 -88.68(19) . . . . ?
O3 C17 C18 C12 -83.05(18) . . . . ?
C13 C17 C18 C12 26.37(19) . . . . ?
O4 C19 C20 N2 111.7(3) . . . . ?
O4 C19 C20 C21 -62.4(3) . . . . ?
N2 C20 C21 N4 -0.9(3) . . . . ?
C19 C20 C21 N4 173.8(2) . . . . ?
N4 C22 C23 C24 -115.9(2) . . . . ?
N4 C22 C23 C28 58.4(3) . . . . ?
C28 C23 C24 C25 -1.9(3) . . . . ?
C22 C23 C24 C25 172.4(2) . . . . ?
C23 C24 C25 C26 -1.3(4) . . . . ?
C24 C25 C26 C27 3.2(3) . . . . ?
C24 C25 C26 C29 -171.9(2) . . . . ?
C25 C26 C27 C28 -2.1(3) . . . . ?
C29 C26 C27 C28 173.2(2) . . . . ?
C26 C27 C28 C23 -1.0(4) . . . . ?
C24 C23 C28 C27 3.0(3) . . . . ?
C22 C23 C28 C27 -171.5(2) . . . . ?
C27 C26 C29 N5 -84.5(3) . . . . ?
C25 C26 C29 N5 90.6(3) . . . . ?
C4 C5 C30 C1 0.0(3) . . . . ?
C6 C5 C30 C1 176.64(19) . . . . ?
C4 C5 C30 N5 178.12(18) . . . . ?
C6 C5 C30 N5 -5.3(2) . . . . ?
C2 C1 C30 C5 0.9(3) . . . . ?
C2 C1 C30 N5 -176.8(2) . . . . ?
N1 C6 C31 O7 48.1(2) . . . . ?
C5 C6 C31 O7 175.56(18) . . . . ?
C32 C6 C31 O7 -66.0(2) . . . . ?
N1 C6 C31 N5 -135.86(16) . . . . ?
C5 C6 C31 N5 -8.39(19) . . . . ?
C32 C6 C31 N5 110.08(16) . . . . ?
C12 C11 C32 C33 117.29(17) . . . . ?
C10 C11 C32 C33 -119.64(17) . . . . ?
C12 C11 C32 C6 -121.67(16) . . . . ?
C10 C11 C32 C6 1.39(19) . . . . ?
N1 C6 C32 C33 108.10(17) . . . . ?
C5 C6 C32 C33 -26.3(2) . . . . ?
C31 C6 C32 C33 -135.21(16) . . . . ?
N1 C6 C32 C11 -15.29(18) . . . . ?
C5 C6 C32 C11 -149.70(15) . . . . ?
C31 C6 C32 C11 101.40(16) . . . . ?
C11 C32 C33 O5 34.9(3) . . . . ?
C6 C32 C33 O5 -82.5(2) . . . . ?
C11 C32 C33 O6 -148.32(15) . . . . ?
C6 C32 C33 O6 94.23(17) . . . . ?
C5 C6 N1 C7 33.6(3) . . . . ?
C31 C6 N1 C7 150.4(2) . . . . ?
C32 C6 N1 C7 -98.2(2) . . . . ?
C5 C6 N1 C10 155.70(18) . . . . ?
C31 C6 N1 C10 -87.45(19) . . . . ?
C32 C6 N1 C10 24.0(2) . . . . ?
C8 C7 N1 C6 152.5(3) . . . . ?
C8 C7 N1 C10 29.2(4) . . . . ?
C9 C10 N1 C6 -147.2(2) . . . . ?
C11 C10 N1 C6 -23.2(2) . . . . ?
C9 C10 N1 C7 -17.6(3) . . . . ?
C11 C10 N1 C7 106.4(2) . . . . ?
C21 C20 N2 N3 0.5(3) . . . . ?
C19 C20 N2 N3 -174.9(2) . . . . ?
C20 N2 N3 N4 0.1(4) . . . . ?
N2 N3 N4 C21 -0.7(3) . . . . ?
N2 N3 N4 C22 169.5(2) . . . . ?
C20 C21 N4 N3 1.0(3) . . . . ?
C20 C21 N4 C22 -168.2(2) . . . . ?
C23 C22 N4 N3 -125.5(2) . . . . ?
C23 C22 N4 C21 42.6(3) . . . . ?
O7 C31 N5 C30 -178.02(18) . . . . ?
C6 C31 N5 C30 5.9(2) . . . . ?
O7 C31 N5 C29 17.7(3) . . . . ?
C6 C31 N5 C29 -158.45(17) . . . . ?
C5 C30 N5 C31 -0.5(2) . . . . ?
C1 C30 N5 C31 177.5(2) . . . . ?
C5 C30 N5 C29 163.23(19) . . . . ?
C1 C30 N5 C29 -18.9(3) . . . . ?
C26 C29 N5 C31 75.4(3) . . . . ?
C26 C29 N5 C30 -86.5(3) . . . . ?
O2 C13 O1 C12 99.38(18) . . . . ?
C17 C13 O1 C12 -16.6(2) . . . . ?
C11 C12 O1 C13 160.39(17) . . . . ?
C18 C12 O1 C13 34.1(2) . . . . ?
O1 C13 O2 C14 -121.33(18) . . . . ?
C17 C13 O2 C14 -4.4(2) . . . . ?
O3 C14 O2 C13 20.8(2) . . . . ?
C15 C14 O2 C13 137.8(2) . . . . ?
C16 C14 O2 C13 -99.3(2) . . . . ?
C13 C17 O3 C14 26.59(19) . . . . ?
C18 C17 O3 C14 137.04(17) . . . . ?
O2 C14 O3 C17 -30.0(2) . . . . ?
C15 C14 O3 C17 -145.6(2) . . . . ?
C16 C14 O3 C17 88.8(2) . . . . ?
C12 C18 O4 C19 178.82(16) . . . . ?
C17 C18 O4 C19 -69.8(2) . . . . ?
C20 C19 O4 C18 -42.5(3) . . . . ?
O5 C33 O6 C34 8.6(3) . . . . ?
C32 C33 O6 C34 -168.27(17) . . . . ?
C35 C34 O6 C33 153.4(2) . . . . ?



_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        25.00

_diffrn_measured_fraction_theta_full 0.998

_refine_diff_density_max         0.219

_refine_diff_density_min         -0.207

_refine_diff_density_rms         0.031



_database_code_depnum_ccdc_archive 'CCDC 888097'
