
data_global


data_rvfo_0m
#TrackingRef '18939_web_deposit_cif_file_0_RomanA.Valiulin_1364424969.14.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H33 F3 O9'
_chemical_formula_weight         582.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   11.3351(8)
_cell_length_b                   8.8693(6)
_cell_length_c                   13.8303(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.0950(10)
_cell_angle_gamma                90.00
_cell_volume                     1379.77(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5072
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      25.91

_exptl_crystal_description       Parallalepiped
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9693
_exptl_absorpt_correction_T_max  0.9794
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'

_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  'Bruker APEX-I CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13528
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4841
_reflns_number_gt                4217
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0640P)²+0.3500P] 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   0.4(9)
_refine_ls_number_reflns         4841
_refine_ls_number_parameters     377
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1275
_refine_ls_wR_factor_gt          0.1194
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.126
_refine_ls_shift/su_mean         0.017

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
F1 F 0.7738(2) 0.6666(3) -0.02877(14) 0.1016(8) Uani 1 1 d . . .
F2 F 0.9167(2) 0.5041(4) -0.01502(17) 0.1222(11) Uani 1 1 d . . .
F3 F 0.56340(18) 0.6603(3) 0.03338(14) 0.0806(6) Uani 1 1 d . . .
O1 O 0.9805(2) 0.4742(3) 0.36905(17) 0.0771(7) Uani 1 1 d . . .
H1 H 0.9981 0.5241 0.4187 0.093 Uiso 1 1 calc R . .
O2 O 0.9340(3) 0.9762(3) 0.2626(2) 0.1002(10) Uani 1 1 d . . .
O3 O 0.7333(3) 0.3409(4) -0.00323(19) 0.0960(9) Uani 1 1 d . . .
O4 O 0.75261(18) 0.5398(2) 0.39154(12) 0.0516(5) Uani 1 1 d . . .
O5 O 0.7551(3) 0.2992(2) 0.44200(17) 0.0773(7) Uani 1 1 d . . .
O6 O 0.59308(17) 0.7436(2) 0.32231(14) 0.0519(5) Uani 1 1 d . . .
O7 O 0.5813(2) 0.8970(3) 0.19228(18) 0.0776(7) Uani 1 1 d . . .
O8 O 0.3942(2) 0.5357(4) 0.2840(2) 0.0953(9) Uani 1 1 d . . .
C1 C 0.9634(3) 0.5398(4) 0.2002(2) 0.0633(8) Uani 1 1 d . . .
C2 C 0.9127(2) 0.5644(4) 0.2976(2) 0.0544(7) Uani 1 1 d . . .
C3 C 0.9240(3) 0.7322(4) 0.3260(2) 0.0581(7) Uani 1 1 d . . .
H3A H 0.8614 0.7561 0.3654 0.070 Uiso 1 1 calc R . .
H3B H 0.9992 0.7462 0.3667 0.070 Uiso 1 1 calc R . .
C4 C 0.9177(3) 0.8438(4) 0.2439(2) 0.0615(8) Uani 1 1 d . . .
C5 C 0.8822(3) 0.7929(4) 0.1423(2) 0.0595(8) Uani 1 1 d . . .
C6 C 0.8939(3) 0.6432(4) 0.1253(2) 0.0596(8) Uani 1 1 d . . .
C7 C 0.8341(3) 0.5691(5) 0.0357(2) 0.0730(10) Uani 1 1 d . . .
C8 C 0.7416(3) 0.4438(4) 0.0531(2) 0.0662(9) Uani 1 1 d . . .
C9 C 0.6495(3) 0.4546(3) 0.12805(19) 0.0522(7) Uani 1 1 d . . .
C10 C 0.6805(2) 0.5637(3) 0.21848(17) 0.0428(6) Uani 1 1 d . . .
H10 H 0.7097 0.6576 0.1927 0.051 Uiso 1 1 calc R . .
C11 C 0.7829(2) 0.5030(3) 0.29547(17) 0.0466(6) Uani 1 1 d . . .
H11 H 0.7854 0.3930 0.2897 0.056 Uiso 1 1 calc R . .
C12 C 0.5688(2) 0.6057(3) 0.2664(2) 0.0472(6) Uani 1 1 d . . .
C13 C 0.4455(3) 0.6106(4) 0.2066(2) 0.0607(8) Uani 1 1 d . . .
H13 H 0.4162 0.7143 0.1974 0.073 Uiso 1 1 calc R . .
C14 C 0.4289(3) 0.5231(4) 0.1128(3) 0.0756(10) Uani 1 1 d . . .
H14A H 0.4029 0.4218 0.1260 0.091 Uiso 1 1 calc R . .
H14B H 0.3666 0.5704 0.0686 0.091 Uiso 1 1 calc R . .
C15 C 0.5383(3) 0.5138(4) 0.0643(2) 0.0634(8) Uani 1 1 d . . .
H15 H 0.5225 0.4489 0.0068 0.076 Uiso 1 1 calc R . .
C16 C 0.9624(3) 0.3698(5) 0.1771(3) 0.0824(11) Uani 1 1 d . . .
H16A H 0.8819 0.3338 0.1685 0.099 Uiso 1 1 calc R . .
H16B H 1.0070 0.3167 0.2300 0.099 Uiso 1 1 calc R . .
H16C H 0.9978 0.3531 0.1184 0.099 Uiso 1 1 calc R . .
C17 C 0.8295(3) 0.9154(5) 0.0757(3) 0.0802(11) Uani 1 1 d . . .
H17A H 0.7459 0.9231 0.0803 0.096 Uiso 1 1 calc R . .
H17B H 0.8413 0.8919 0.0099 0.096 Uiso 1 1 calc R . .
H17C H 0.8674 1.0095 0.0944 0.096 Uiso 1 1 calc R . .
C18 C 1.0955(3) 0.5893(6) 0.2090(3) 0.0897(13) Uani 1 1 d . . .
H18A H 1.1410 0.5317 0.2592 0.108 Uiso 1 1 calc R . .
H18B H 1.1015 0.6946 0.2251 0.108 Uiso 1 1 calc R . .
H18C H 1.1258 0.5724 0.1480 0.108 Uiso 1 1 calc R . .
C19 C 0.6234(3) 0.2920(4) 0.1577(2) 0.0673(9) Uani 1 1 d . . .
H19A H 0.5848 0.2386 0.1022 0.081 Uiso 1 1 calc R . .
H19B H 0.5724 0.2936 0.2082 0.081 Uiso 1 1 calc R . .
H19C H 0.6966 0.2424 0.1812 0.081 Uiso 1 1 calc R . .
C20 C 0.7506(3) 0.4312(3) 0.4594(2) 0.0523(7) Uani 1 1 d . . .
C21 C 0.7381(3) 0.4981(3) 0.55601(19) 0.0522(7) Uani 1 1 d . . .
C22 C 0.7323(3) 0.6516(4) 0.5681(2) 0.0680(9) Uani 1 1 d . . .
H22 H 0.7338 0.7153 0.5149 0.082 Uiso 1 1 calc R . .
C23 C 0.7240(4) 0.7117(5) 0.6598(3) 0.0846(11) Uani 1 1 d . . .
H23 H 0.7197 0.8155 0.6681 0.102 Uiso 1 1 calc R . .
C24 C 0.7223(4) 0.6182(6) 0.7374(3) 0.0909(13) Uani 1 1 d . . .
H24 H 0.7177 0.6588 0.7988 0.109 Uiso 1 1 calc R . .
C25 C 0.7273(4) 0.4638(6) 0.7262(2) 0.0820(11) Uani 1 1 d . . .
H25 H 0.7262 0.4006 0.7797 0.098 Uiso 1 1 calc R . .
C26 C 0.7341(3) 0.4040(4) 0.6348(2) 0.0651(8) Uani 1 1 d . . .
H26 H 0.7359 0.3001 0.6265 0.078 Uiso 1 1 calc R . .
C27 C 0.5940(3) 0.8792(3) 0.2788(3) 0.0587(7) Uani 1 1 d . . .
C28 C 0.6124(4) 1.0005(4) 0.3543(3) 0.0840(11) Uani 1 1 d . . .
H28A H 0.5384 1.0509 0.3589 0.101 Uiso 1 1 calc R . .
H28B H 0.6696 1.0718 0.3363 0.101 Uiso 1 1 calc R . .
H28C H 0.6411 0.9565 0.4162 0.101 Uiso 1 1 calc R . .
C29 C 0.5097(3) 0.5032(4) 0.3352(2) 0.0614(8) Uani 1 1 d . . .
H29A H 0.5325 0.3981 0.3314 0.074 Uiso 1 1 calc R . .
H29B H 0.5197 0.5378 0.4022 0.074 Uiso 1 1 calc R . .
O1W O 0.0372(4) 0.6023(5) 0.5487(3) 0.1200(12) Uiso 1 1 d . . .
H1W H 0.100(3) 0.551(3) 0.531(2) 0.050 Uiso 1 1 d . . .
H2W H -0.011(3) 0.657(4) 0.562(2) 0.050 Uiso 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
F1 C7 1.364(5) . ?
F2 C7 1.365(4) . ?
F3 C15 1.407(4) . ?
O1 C2 1.421(3) . ?
O2 C4 1.212(4) . ?
O3 C8 1.196(4) . ?
O4 C20 1.347(3) . ?
O4 C11 1.450(3) . ?
O5 C20 1.198(4) . ?
O6 C27 1.345(4) . ?
O6 C12 1.455(3) . ?
O7 C27 1.197(4) . ?
O8 C29 1.438(4) . ?
O8 C13 1.442(4) . ?
C1 C6 1.528(5) . ?
C1 C16 1.540(5) . ?
C1 C2 1.544(4) . ?
C1 C18 1.551(5) . ?
C2 C3 1.540(4) . ?
C2 C11 1.566(4) . ?
C3 C4 1.501(5) . ?
C4 C5 1.483(4) . ?
C5 C6 1.358(5) . ?
C5 C17 1.500(5) . ?
C6 C7 1.489(4) . ?
C7 C8 1.567(5) . ?
C8 C9 1.562(4) . ?
C9 C15 1.539(4) . ?
C9 C19 1.538(4) . ?
C9 C10 1.586(3) . ?
C10 C12 1.545(4) . ?
C10 C11 1.570(3) . ?
C12 C29 1.529(4) . ?
C12 C13 1.535(4) . ?
C13 C14 1.504(5) . ?
C14 C15 1.484(5) . ?
C20 C21 1.485(4) . ?
C21 C22 1.375(4) . ?
C21 C26 1.378(4) . ?
C22 C23 1.389(5) . ?
C23 C24 1.358(6) . ?
C24 C25 1.380(6) . ?
C25 C26 1.381(5) . ?
C27 C28 1.496(5) . ?

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
C20 O4 C11 120.2(2) . . ?
C27 O6 C12 121.7(2) . . ?
C29 O8 C13 91.8(2) . . ?
C6 C1 C16 117.2(3) . . ?
C6 C1 C2 106.9(2) . . ?
C16 C1 C2 109.0(3) . . ?
C6 C1 C18 107.2(3) . . ?
C16 C1 C18 106.0(3) . . ?
C2 C1 C18 110.5(3) . . ?
O1 C2 C3 110.3(2) . . ?
O1 C2 C1 107.5(2) . . ?
C3 C2 C1 109.3(3) . . ?
O1 C2 C11 104.1(2) . . ?
C3 C2 C11 112.9(2) . . ?
C1 C2 C11 112.6(2) . . ?
C4 C3 C2 116.7(2) . . ?
O2 C4 C5 120.8(3) . . ?
O2 C4 C3 119.1(3) . . ?
C5 C4 C3 119.9(3) . . ?
C6 C5 C4 116.2(3) . . ?
C6 C5 C17 129.9(3) . . ?
C4 C5 C17 113.7(3) . . ?
C5 C6 C7 122.2(3) . . ?
C5 C6 C1 121.5(3) . . ?
C7 C6 C1 116.3(3) . . ?
F2 C7 F1 104.6(3) . . ?
F2 C7 C6 110.1(3) . . ?
F1 C7 C6 113.8(3) . . ?
F2 C7 C8 107.1(3) . . ?
F1 C7 C8 105.0(3) . . ?
C6 C7 C8 115.4(3) . . ?
O3 C8 C9 118.3(3) . . ?
O3 C8 C7 116.2(3) . . ?
C9 C8 C7 125.0(3) . . ?
C15 C9 C19 107.5(2) . . ?
C15 C9 C8 102.0(2) . . ?
C19 C9 C8 106.6(3) . . ?
C15 C9 C10 109.2(2) . . ?
C19 C9 C10 113.1(2) . . ?
C8 C9 C10 117.4(2) . . ?
C12 C10 C11 111.6(2) . . ?
C12 C10 C9 111.9(2) . . ?
C11 C10 C9 113.5(2) . . ?
O4 C11 C2 103.4(2) . . ?
O4 C11 C10 107.8(2) . . ?
C2 C11 C10 120.5(2) . . ?
O6 C12 C29 103.8(2) . . ?
O6 C12 C13 111.3(2) . . ?
C29 C12 C13 85.0(2) . . ?
O6 C12 C10 108.7(2) . . ?
C29 C12 C10 124.6(2) . . ?
C13 C12 C10 121.0(2) . . ?
O8 C13 C14 112.6(3) . . ?
O8 C13 C12 90.6(2) . . ?
C14 C13 C12 117.3(3) . . ?
C15 C14 C13 113.3(3) . . ?
F3 C15 C14 107.3(3) . . ?
F3 C15 C9 107.9(2) . . ?
C14 C15 C9 115.5(3) . . ?
O5 C20 O4 123.7(3) . . ?
O5 C20 C21 125.6(3) . . ?
O4 C20 C21 110.7(2) . . ?
C22 C21 C26 119.8(3) . . ?
C22 C21 C20 121.1(3) . . ?
C26 C21 C20 119.1(3) . . ?
C21 C22 C23 120.1(3) . . ?
C24 C23 C22 119.8(4) . . ?
C23 C24 C25 120.8(4) . . ?
C24 C25 C26 119.4(4) . . ?
C21 C26 C25 120.2(4) . . ?
O7 C27 O6 123.9(3) . . ?
O7 C27 C28 126.3(3) . . ?
O6 C27 C28 109.8(3) . . ?
O8 C29 C12 91.0(2) . . ?

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
C6 C1 C2 O1 -177.3(3) . . . . ?
C16 C1 C2 O1 55.1(3) . . . . ?
C18 C1 C2 O1 -61.0(4) . . . . ?
C6 C1 C2 C3 -57.6(3) . . . . ?
C16 C1 C2 C3 174.8(3) . . . . ?
C18 C1 C2 C3 58.7(4) . . . . ?
C6 C1 C2 C11 68.7(3) . . . . ?
C16 C1 C2 C11 -58.8(3) . . . . ?
C18 C1 C2 C11 -174.9(3) . . . . ?
O1 C2 C3 C4 148.3(3) . . . . ?
C1 C2 C3 C4 30.4(3) . . . . ?
C11 C2 C3 C4 -95.8(3) . . . . ?
C2 C3 C4 O2 -175.1(3) . . . . ?
C2 C3 C4 C5 9.8(4) . . . . ?
O2 C4 C5 C6 164.7(3) . . . . ?
C3 C4 C5 C6 -20.3(4) . . . . ?
O2 C4 C5 C17 -20.0(5) . . . . ?
C3 C4 C5 C17 155.0(3) . . . . ?
C4 C5 C6 C7 163.8(3) . . . . ?
C17 C5 C6 C7 -10.7(5) . . . . ?
C4 C5 C6 C1 -12.6(4) . . . . ?
C17 C5 C6 C1 173.0(3) . . . . ?
C16 C1 C6 C5 175.1(3) . . . . ?
C2 C1 C6 C5 52.5(4) . . . . ?
C18 C1 C6 C5 -66.0(4) . . . . ?
C16 C1 C6 C7 -1.4(4) . . . . ?
C2 C1 C6 C7 -124.0(3) . . . . ?
C18 C1 C6 C7 117.5(3) . . . . ?
C5 C6 C7 F2 120.8(4) . . . . ?
C1 C6 C7 F2 -62.7(4) . . . . ?
C5 C6 C7 F1 3.7(4) . . . . ?
C1 C6 C7 F1 -179.8(3) . . . . ?
C5 C6 C7 C8 -117.8(4) . . . . ?
C1 C6 C7 C8 58.7(4) . . . . ?
F2 C7 C8 O3 -24.1(4) . . . . ?
F1 C7 C8 O3 86.7(4) . . . . ?
C6 C7 C8 O3 -147.1(3) . . . . ?
F2 C7 C8 C9 164.7(3) . . . . ?
F1 C7 C8 C9 -84.5(3) . . . . ?
C6 C7 C8 C9 41.7(5) . . . . ?
O3 C8 C9 C15 -76.3(4) . . . . ?
C7 C8 C9 C15 94.8(3) . . . . ?
O3 C8 C9 C19 36.4(4) . . . . ?
C7 C8 C9 C19 -152.5(3) . . . . ?
O3 C8 C9 C10 164.4(3) . . . . ?
C7 C8 C9 C10 -24.5(4) . . . . ?
C15 C9 C10 C12 45.4(3) . . . . ?
C19 C9 C10 C12 -74.4(3) . . . . ?
C8 C9 C10 C12 160.8(2) . . . . ?
C15 C9 C10 C11 172.7(2) . . . . ?
C19 C9 C10 C11 53.0(3) . . . . ?
C8 C9 C10 C11 -71.9(3) . . . . ?
C20 O4 C11 C2 -104.8(3) . . . . ?
C20 O4 C11 C10 126.5(2) . . . . ?
O1 C2 C11 O4 65.0(3) . . . . ?
C3 C2 C11 O4 -54.5(3) . . . . ?
C1 C2 C11 O4 -178.9(2) . . . . ?
O1 C2 C11 C10 -174.6(2) . . . . ?
C3 C2 C11 C10 65.8(3) . . . . ?
C1 C2 C11 C10 -58.6(3) . . . . ?
C12 C10 C11 O4 -14.0(3) . . . . ?
C9 C10 C11 O4 -141.6(2) . . . . ?
C12 C10 C11 C2 -132.2(2) . . . . ?
C9 C10 C11 C2 100.2(3) . . . . ?
C27 O6 C12 C29 -149.6(3) . . . . ?
C27 O6 C12 C13 -59.7(3) . . . . ?
C27 O6 C12 C10 75.9(3) . . . . ?
C11 C10 C12 O6 72.5(3) . . . . ?
C9 C10 C12 O6 -159.1(2) . . . . ?
C11 C10 C12 C29 -50.1(3) . . . . ?
C9 C10 C12 C29 78.3(3) . . . . ?
C11 C10 C12 C13 -157.0(2) . . . . ?
C9 C10 C12 C13 -28.6(3) . . . . ?
C29 O8 C13 C14 110.2(3) . . . . ?
C29 O8 C13 C12 -10.0(3) . . . . ?
O6 C12 C13 O8 -93.4(3) . . . . ?
C29 C12 C13 O8 9.4(3) . . . . ?
C10 C12 C13 O8 137.2(3) . . . . ?
O6 C12 C13 C14 150.6(3) . . . . ?
C29 C12 C13 C14 -106.6(3) . . . . ?
C10 C12 C13 C14 21.2(4) . . . . ?
O8 C13 C14 C15 -134.5(3) . . . . ?
C12 C13 C14 C15 -31.3(4) . . . . ?
C13 C14 C15 F3 -67.1(3) . . . . ?
C13 C14 C15 C9 53.2(4) . . . . ?
C19 C9 C15 F3 -177.5(3) . . . . ?
C8 C9 C15 F3 -65.6(3) . . . . ?
C10 C9 C15 F3 59.3(3) . . . . ?
C19 C9 C15 C14 62.4(4) . . . . ?
C8 C9 C15 C14 174.4(3) . . . . ?
C10 C9 C15 C14 -60.7(3) . . . . ?
C11 O4 C20 O5 -11.6(4) . . . . ?
C11 O4 C20 C21 170.2(2) . . . . ?
O5 C20 C21 C22 -179.2(3) . . . . ?
O4 C20 C21 C22 -1.1(4) . . . . ?
O5 C20 C21 C26 1.8(5) . . . . ?
O4 C20 C21 C26 179.8(3) . . . . ?
C26 C21 C22 C23 0.9(5) . . . . ?
C20 C21 C22 C23 -178.1(3) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C22 C23 C24 C25 -0.7(7) . . . . ?
C23 C24 C25 C26 -0.1(7) . . . . ?
C22 C21 C26 C25 -1.7(5) . . . . ?
C20 C21 C26 C25 177.4(3) . . . . ?
C24 C25 C26 C21 1.3(6) . . . . ?
C12 O6 C27 O7 -3.9(4) . . . . ?
C12 O6 C27 C28 175.9(3) . . . . ?
C13 O8 C29 C12 10.0(3) . . . . ?
O6 C12 C29 O8 101.3(2) . . . . ?
C13 C12 C29 O8 -9.4(3) . . . . ?
C10 C12 C29 O8 -134.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.036

data_global

# Attachment '18940_web_deposit_cif_file_1_RomanA.Valiulin_1364424969.19a.cif'


data_rv3161_0m
#TrackingRef '18940_web_deposit_cif_file_1_RomanA.Valiulin_1364424969.19a.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H56 N2 O13'
_chemical_formula_weight         832.92

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                   13.0117(8)
_cell_length_b                   8.5712(5)
_cell_length_c                   20.0486(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.5430(10)
_cell_angle_gamma                90.00
_cell_volume                     2205.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7504
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.30

_exptl_crystal_description       Block-shaped
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9712
_exptl_absorpt_correction_T_max  0.9809
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'

_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  'Bruker APEX-I CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21620
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7771
_reflns_number_gt                6815
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0700P)²+0.0200P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.7(8)
_refine_ls_number_reflns         7771
_refine_ls_number_parameters     553
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1190
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.095
_refine_ls_shift/su_mean         0.002

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 1.17372(14) 0.8273(3) 0.94526(9) 0.0615(5) Uani 1 1 d . . .
H1 H 1.2293 0.7806 0.9483 0.074 Uiso 1 1 calc R . .
O2 O 1.19178(13) 0.7716(2) 0.72092(10) 0.0580(5) Uani 1 1 d . . .
O3 O 0.94452(12) 0.77552(18) 0.69451(7) 0.0410(4) Uani 1 1 d . . .
O4 O 0.91310(14) 0.9577(2) 0.76910(9) 0.0535(4) Uani 1 1 d . . .
O5 O 1.12422(14) 0.5000(2) 0.96981(9) 0.0608(5) Uani 1 1 d . . .
O6 O 0.93854(12) 0.47478(17) 0.69850(7) 0.0383(3) Uani 1 1 d . . .
O7 O 1.02361(16) 0.2525(2) 0.68077(11) 0.0693(5) Uani 1 1 d . . .
O8 O 0.82696(12) 0.27041(17) 0.74982(8) 0.0412(3) Uani 1 1 d . . .
H8 H 0.8646 0.1946 0.7603 0.049 Uiso 1 1 calc R . .
O9 O 0.64675(11) 0.68605(18) 0.81058(8) 0.0430(4) Uani 1 1 d . . .
O10 O 0.51346(14) 0.6074(2) 0.86045(10) 0.0612(5) Uani 1 1 d . . .
O11 O 0.41879(14) 0.8833(3) 0.84133(10) 0.0623(5) Uani 1 1 d . . .
H11 H 0.4144 0.8136 0.8687 0.075 Uiso 1 1 calc R . .
O12 O 0.51974(19) 0.7718(4) 0.61707(13) 0.1028(9) Uani 1 1 d . . .
O13 O 0.36182(16) 0.6543(2) 0.61210(9) 0.0660(5) Uani 1 1 d . . .
N1 N 0.42715(15) 0.7878(2) 0.70273(10) 0.0473(5) Uani 1 1 d . . .
H1A H 0.3770 0.7472 0.7199 0.057 Uiso 1 1 calc R . .
C1 C 1.11515(18) 0.8042(3) 0.88004(12) 0.0437(5) Uani 1 1 d . . .
H1B H 1.0459 0.8483 0.8809 0.052 Uiso 1 1 calc R . .
C2 C 1.16180(19) 0.8968(3) 0.82786(13) 0.0516(6) Uani 1 1 d . . .
H2A H 1.1506 1.0069 0.8351 0.062 Uiso 1 1 calc R . .
H2B H 1.2364 0.8790 0.8352 0.062 Uiso 1 1 calc R . .
C3 C 1.11812(18) 0.8578(3) 0.75533(12) 0.0452(5) Uani 1 1 d . . .
H3 H 1.0936 0.9522 0.7300 0.054 Uiso 1 1 calc R . .
C4 C 1.03800(17) 0.7239(3) 0.73930(11) 0.0376(5) Uani 1 1 d . . .
C5 C 1.00826(15) 0.6258(3) 0.79803(10) 0.0331(4) Uani 1 1 d . . .
H5 H 0.9496 0.6804 0.8126 0.040 Uiso 1 1 calc R . .
C6 C 1.09822(16) 0.6265(3) 0.86098(11) 0.0391(5) Uani 1 1 d . . .
C7 C 1.06253(18) 0.5585(3) 0.92501(11) 0.0429(5) Uani 1 1 d . . .
C8 C 0.95184(18) 0.5863(3) 0.93138(11) 0.0417(5) Uani 1 1 d . . .
H8A H 0.9376 0.6761 0.9543 0.050 Uiso 1 1 calc R . .
C9 C 0.87137(18) 0.4960(3) 0.90770(10) 0.0392(5) Uani 1 1 d . . .
C10 C 0.87861(17) 0.3435(3) 0.86903(10) 0.0380(5) Uani 1 1 d . . .
C11 C 0.86192(16) 0.3982(2) 0.79368(10) 0.0332(4) Uani 1 1 d . . .
C12 C 0.96480(16) 0.4618(2) 0.77155(10) 0.0342(4) Uani 1 1 d . . .
H12 H 1.0200 0.3837 0.7827 0.041 Uiso 1 1 calc R . .
C13 C 0.77507(16) 0.5237(3) 0.77889(11) 0.0355(5) Uani 1 1 d . . .
H13A H 0.8080 0.6237 0.7742 0.043 Uiso 1 1 calc R . .
H13B H 0.7326 0.4995 0.7357 0.043 Uiso 1 1 calc R . .
C14 C 0.70333(16) 0.5413(3) 0.83100(11) 0.0378(5) Uani 1 1 d . . .
H14 H 0.6540 0.4540 0.8266 0.045 Uiso 1 1 calc R . .
C15 C 0.76003(18) 0.5525(3) 0.90624(11) 0.0443(5) Uani 1 1 d . . .
H15 H 0.7261 0.4774 0.9324 0.053 Uiso 1 1 calc R . .
C16 C 1.11392(18) 0.6550(3) 0.69685(12) 0.0458(6) Uani 1 1 d . . .
H16A H 1.1357 0.5496 0.7099 0.055 Uiso 1 1 calc R . .
H16B H 1.0890 0.6609 0.6486 0.055 Uiso 1 1 calc R . .
C17 C 0.89006(19) 0.8939(3) 0.71496(12) 0.0441(5) Uani 1 1 d . . .
C18 C 0.7992(3) 0.9346(4) 0.66289(16) 0.0754(10) Uani 1 1 d . . .
H18A H 0.7517 0.9981 0.6829 0.090 Uiso 1 1 calc R . .
H18B H 0.7646 0.8408 0.6452 0.090 Uiso 1 1 calc R . .
H18C H 0.8226 0.9912 0.6269 0.090 Uiso 1 1 calc R . .
C19 C 1.19991(18) 0.5474(3) 0.85125(13) 0.0532(6) Uani 1 1 d . . .
H19A H 1.1865 0.4402 0.8390 0.064 Uiso 1 1 calc R . .
H19B H 1.2489 0.5528 0.8926 0.064 Uiso 1 1 calc R . .
H19C H 1.2282 0.5997 0.8160 0.064 Uiso 1 1 calc R . .
C20 C 0.9802(2) 0.2508(3) 0.88816(12) 0.0495(6) Uani 1 1 d . . .
H20A H 0.9882 0.2204 0.9348 0.059 Uiso 1 1 calc R . .
H20B H 1.0382 0.3147 0.8813 0.059 Uiso 1 1 calc R . .
H20C H 0.9778 0.1594 0.8603 0.059 Uiso 1 1 calc R . .
C21 C 0.7926(2) 0.2267(3) 0.88137(13) 0.0501(6) Uani 1 1 d . . .
H21A H 0.7254 0.2685 0.8630 0.060 Uiso 1 1 calc R . .
H21B H 0.7966 0.2100 0.9291 0.060 Uiso 1 1 calc R . .
H21C H 0.8026 0.1293 0.8596 0.060 Uiso 1 1 calc R . .
C22 C 0.9694(2) 0.3618(3) 0.65960(12) 0.0473(6) Uani 1 1 d . . .
C23 C 0.9328(3) 0.3955(4) 0.58735(14) 0.0644(8) Uani 1 1 d . . .
C24 C 0.9851(4) 0.3244(6) 0.54060(18) 0.1019(14) Uani 1 1 d . . .
H24 H 1.0396 0.2554 0.5547 0.122 Uiso 1 1 calc R . .
C25 C 0.9547(6) 0.3580(9) 0.4725(2) 0.151(3) Uani 1 1 d . . .
H25 H 0.9911 0.3149 0.4408 0.181 Uiso 1 1 calc R . .
C26 C 0.8728(7) 0.4528(9) 0.4518(2) 0.163(3) Uani 1 1 d . . .
H26 H 0.8506 0.4695 0.4059 0.195 Uiso 1 1 calc R . .
C27 C 0.8229(5) 0.5234(7) 0.4973(2) 0.148(2) Uani 1 1 d . . .
H27 H 0.7682 0.5913 0.4822 0.177 Uiso 1 1 calc R . .
C28 C 0.8517(4) 0.4965(5) 0.56644(17) 0.0963(12) Uani 1 1 d . . .
H28 H 0.8170 0.5456 0.5976 0.116 Uiso 1 1 calc R . .
C29 C 0.7533(2) 0.7107(4) 0.93893(16) 0.0703(9) Uani 1 1 d . . .
H29A H 0.7805 0.7890 0.9124 0.084 Uiso 1 1 calc R . .
H29B H 0.7932 0.7094 0.9837 0.084 Uiso 1 1 calc R . .
H29C H 0.6818 0.7338 0.9414 0.084 Uiso 1 1 calc R . .
C30 C 0.55516(18) 0.7042(3) 0.83089(12) 0.0439(5) Uani 1 1 d . . .
C31 C 0.51257(18) 0.8672(3) 0.81572(13) 0.0464(6) Uani 1 1 d . . .
H31 H 0.5631 0.9423 0.8389 0.056 Uiso 1 1 calc R . .
C32 C 0.49320(18) 0.9056(3) 0.74053(13) 0.0429(5) Uani 1 1 d . . .
H32 H 0.5607 0.9033 0.7249 0.051 Uiso 1 1 calc R . .
C33 C 0.45014(18) 1.0705(3) 0.73001(12) 0.0445(5) Uani 1 1 d . . .
C34 C 0.5163(2) 1.1975(3) 0.73169(14) 0.0560(7) Uani 1 1 d . . .
H34 H 0.5878 1.1818 0.7355 0.067 Uiso 1 1 calc R . .
C35 C 0.4766(2) 1.3473(3) 0.72774(17) 0.0646(8) Uani 1 1 d . . .
H35 H 0.5217 1.4315 0.7281 0.077 Uiso 1 1 calc R . .
C36 C 0.3721(3) 1.3740(3) 0.72328(17) 0.0673(8) Uani 1 1 d . . .
H36 H 0.3465 1.4755 0.7223 0.081 Uiso 1 1 calc R . .
C37 C 0.3055(2) 1.2497(3) 0.72033(17) 0.0658(8) Uani 1 1 d . . .
H37 H 0.2342 1.2667 0.7162 0.079 Uiso 1 1 calc R . .
C38 C 0.3440(2) 1.0980(3) 0.72341(15) 0.0556(6) Uani 1 1 d . . .
H38 H 0.2981 1.0143 0.7210 0.067 Uiso 1 1 calc R . .
C39 C 0.4435(2) 0.7412(3) 0.64093(14) 0.0578(7) Uani 1 1 d . . .
C40 C 0.3597(3) 0.5739(5) 0.54644(16) 0.0881(11) Uani 1 1 d . . .
C41 C 0.2568(4) 0.4880(6) 0.5391(2) 0.1289(19) Uani 1 1 d . . .
H41A H 0.2522 0.4334 0.5803 0.155 Uiso 1 1 calc R . .
H41B H 0.2523 0.4147 0.5025 0.155 Uiso 1 1 calc R . .
H41C H 0.2005 0.5615 0.5298 0.155 Uiso 1 1 calc R . .
C42 C 0.3568(4) 0.6911(7) 0.4910(2) 0.1262(18) Uani 1 1 d . . .
H42A H 0.3587 0.6381 0.4490 0.151 Uiso 1 1 calc R . .
H42B H 0.4160 0.7591 0.5009 0.151 Uiso 1 1 calc R . .
H42C H 0.2939 0.7513 0.4873 0.151 Uiso 1 1 calc R . .
C43 C 0.4473(5) 0.4631(9) 0.5512(3) 0.183(3) Uani 1 1 d . . .
H43A H 0.4542 0.4080 0.5934 0.219 Uiso 1 1 calc R . .
H43B H 0.5105 0.5192 0.5489 0.219 Uiso 1 1 calc R . .
H43C H 0.4342 0.3901 0.5145 0.219 Uiso 1 1 calc R . .
C44 C 0.4361(3) 0.2611(6) 0.9161(2) 0.1024(13) Uani 1 1 d . . .
H44A H 0.4541 0.3112 0.8768 0.123 Uiso 1 1 calc R . .
H44B H 0.3781 0.3143 0.9298 0.123 Uiso 1 1 calc R . .
H44C H 0.4174 0.1545 0.9056 0.123 Uiso 1 1 calc R . .
C45 C 0.5236(3) 0.2660(6) 0.97003(19) 0.0983(13) Uani 1 1 d . . .
N2 N 0.5933(3) 0.2725(8) 1.0127(2) 0.150(2) 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 C1 1.414(3) . ?
O2 C16 1.448(3) . ?
O2 C3 1.469(3) . ?
O3 C17 1.340(3) . ?
O3 C4 1.456(3) . ?
O4 C17 1.208(3) . ?
O5 C7 1.210(3) . ?
O6 C22 1.345(3) . ?
O6 C12 1.452(2) . ?
O7 C22 1.207(3) . ?
O8 C11 1.431(2) . ?
O9 C30 1.331(3) . ?
O9 C14 1.466(2) . ?
O10 C30 1.200(3) . ?
O11 C31 1.407(3) . ?
O12 C39 1.199(3) . ?
O13 C39 1.348(3) . ?
O13 C40 1.482(4) . ?
N1 C39 1.352(3) . ?
N1 C32 1.455(3) . ?
C1 C2 1.517(4) . ?
C1 C6 1.578(3) . ?
C2 C3 1.508(4) . ?
C3 C4 1.548(3) . ?
C4 C16 1.526(3) . ?
C4 C5 1.547(3) . ?
C5 C6 1.573(3) . ?
C5 C12 1.574(3) . ?
C6 C19 1.527(3) . ?
C6 C7 1.549(3) . ?
C7 C8 1.486(3) . ?
C8 C9 1.326(3) . ?
C9 C15 1.523(3) . ?
C9 C10 1.530(3) . ?
C10 C20 1.535(3) . ?
C10 C21 1.552(3) . ?
C10 C11 1.562(3) . ?
C11 C13 1.553(3) . ?
C11 C12 1.576(3) . ?
C13 C14 1.519(3) . ?
C14 C15 1.568(3) . ?
C15 C29 1.515(4) . ?
C17 C18 1.483(4) . ?
C22 C23 1.476(4) . ?
C23 C28 1.376(5) . ?
C23 C24 1.387(5) . ?
C24 C25 1.388(7) . ?
C25 C26 1.350(10) . ?
C26 C27 1.347(10) . ?
C27 C28 1.394(5) . ?
C30 C31 1.516(3) . ?
C31 C32 1.523(4) . ?
C32 C33 1.522(3) . ?
C33 C38 1.385(3) . ?
C33 C34 1.385(4) . ?
C34 C35 1.382(4) . ?
C35 C36 1.367(4) . ?
C36 C37 1.368(4) . ?
C37 C38 1.391(4) . ?
C40 C43 1.474(7) . ?
C40 C42 1.494(6) . ?
C40 C41 1.514(6) . ?
C44 C45 1.436(6) . ?
C45 N2 1.139(5) . ?

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
C16 O2 C3 91.64(16) . . ?
C17 O3 C4 118.13(17) . . ?
C22 O6 C12 119.12(18) . . ?
C30 O9 C14 116.56(18) . . ?
C39 O13 C40 122.3(3) . . ?
C39 N1 C32 120.9(2) . . ?
O1 C1 C2 110.40(19) . . ?
O1 C1 C6 113.0(2) . . ?
C2 C1 C6 113.18(19) . . ?
C3 C2 C1 114.8(2) . . ?
O2 C3 C2 113.2(2) . . ?
O2 C3 C4 89.95(17) . . ?
C2 C3 C4 119.8(2) . . ?
O3 C4 C16 109.01(17) . . ?
O3 C4 C3 111.58(18) . . ?
C16 C4 C3 85.79(17) . . ?
O3 C4 C5 110.23(16) . . ?
C16 C4 C5 118.74(19) . . ?
C3 C4 C5 119.32(18) . . ?
C4 C5 C6 111.23(17) . . ?
C4 C5 C12 110.47(16) . . ?
C6 C5 C12 116.86(17) . . ?
C19 C6 C7 108.92(19) . . ?
C19 C6 C5 116.17(18) . . ?
C7 C6 C5 112.22(17) . . ?
C19 C6 C1 111.7(2) . . ?
C7 C6 C1 102.21(18) . . ?
C5 C6 C1 104.67(17) . . ?
O5 C7 C8 122.4(2) . . ?
O5 C7 C6 121.2(2) . . ?
C8 C7 C6 116.02(18) . . ?
C9 C8 C7 126.5(2) . . ?
C8 C9 C15 120.9(2) . . ?
C8 C9 C10 124.7(2) . . ?
C15 C9 C10 113.58(19) . . ?
C9 C10 C20 115.98(19) . . ?
C9 C10 C21 111.32(19) . . ?
C20 C10 C21 103.89(19) . . ?
C9 C10 C11 102.90(16) . . ?
C20 C10 C11 111.89(18) . . ?
C21 C10 C11 111.07(18) . . ?
O8 C11 C13 105.42(15) . . ?
O8 C11 C10 110.09(16) . . ?
C13 C11 C10 111.89(17) . . ?
O8 C11 C12 106.85(16) . . ?
C13 C11 C12 109.40(17) . . ?
C10 C11 C12 112.82(16) . . ?
O6 C12 C5 106.45(16) . . ?
O6 C12 C11 103.99(15) . . ?
C5 C12 C11 119.23(16) . . ?
C14 C13 C11 116.61(17) . . ?
O9 C14 C13 103.25(17) . . ?
O9 C14 C15 110.57(17) . . ?
C13 C14 C15 115.01(17) . . ?
C29 C15 C9 113.6(2) . . ?
C29 C15 C14 114.8(2) . . ?
C9 C15 C14 107.05(17) . . ?
O2 C16 C4 91.66(17) . . ?
O4 C17 O3 123.6(2) . . ?
O4 C17 C18 125.2(2) . . ?
O3 C17 C18 111.3(2) . . ?
O7 C22 O6 124.6(2) . . ?
O7 C22 C23 124.8(2) . . ?
O6 C22 C23 110.5(2) . . ?
C28 C23 C24 120.5(3) . . ?
C28 C23 C22 121.9(3) . . ?
C24 C23 C22 117.6(3) . . ?
C25 C24 C23 118.8(5) . . ?
C26 C25 C24 120.6(6) . . ?
C25 C26 C27 120.5(5) . . ?
C26 C27 C28 121.2(6) . . ?
C23 C28 C27 118.3(5) . . ?
O10 C30 O9 124.9(2) . . ?
O10 C30 C31 123.8(2) . . ?
O9 C30 C31 111.2(2) . . ?
O11 C31 C30 109.1(2) . . ?
O11 C31 C32 109.20(19) . . ?
C30 C31 C32 113.1(2) . . ?
N1 C32 C31 110.6(2) . . ?
N1 C32 C33 113.60(19) . . ?
C31 C32 C33 109.5(2) . . ?
C38 C33 C34 118.3(2) . . ?
C38 C33 C32 120.6(2) . . ?
C34 C33 C32 120.9(2) . . ?
C35 C34 C33 120.2(2) . . ?
C36 C35 C34 121.2(3) . . ?
C37 C36 C35 119.2(3) . . ?
C36 C37 C38 120.4(3) . . ?
C33 C38 C37 120.6(2) . . ?
O12 C39 O13 126.6(3) . . ?
O12 C39 N1 124.6(3) . . ?
O13 C39 N1 108.9(2) . . ?
C43 C40 O13 110.0(3) . . ?
C43 C40 C42 113.9(5) . . ?
O13 C40 C42 110.1(3) . . ?
C43 C40 C41 110.8(5) . . ?
O13 C40 C41 101.4(3) . . ?
C42 C40 C41 110.0(4) . . ?
N2 C45 C44 178.9(6) . . ?

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
O1 C1 C2 C3 169.1(2) . . . . ?
C6 C1 C2 C3 41.2(3) . . . . ?
C16 O2 C3 C2 130.3(2) . . . . ?
C16 O2 C3 C4 7.53(18) . . . . ?
C1 C2 C3 O2 -108.3(2) . . . . ?
C1 C2 C3 C4 -4.2(3) . . . . ?
C17 O3 C4 C16 -151.72(19) . . . . ?
C17 O3 C4 C3 -58.7(2) . . . . ?
C17 O3 C4 C5 76.3(2) . . . . ?
O2 C3 C4 O3 -115.95(18) . . . . ?
C2 C3 C4 O3 127.1(2) . . . . ?
O2 C3 C4 C16 -7.16(17) . . . . ?
C2 C3 C4 C16 -124.1(2) . . . . ?
O2 C3 C4 C5 113.6(2) . . . . ?
C2 C3 C4 C5 -3.3(3) . . . . ?
O3 C4 C5 C6 -156.69(16) . . . . ?
C16 C4 C5 C6 76.6(2) . . . . ?
C3 C4 C5 C6 -25.7(3) . . . . ?
O3 C4 C5 C12 71.8(2) . . . . ?
C16 C4 C5 C12 -54.9(2) . . . . ?
C3 C4 C5 C12 -157.14(18) . . . . ?
C4 C5 C6 C19 -65.5(3) . . . . ?
C12 C5 C6 C19 62.6(3) . . . . ?
C4 C5 C6 C7 168.30(18) . . . . ?
C12 C5 C6 C7 -63.6(2) . . . . ?
C4 C5 C6 C1 58.2(2) . . . . ?
C12 C5 C6 C1 -173.65(17) . . . . ?
O1 C1 C6 C19 -68.7(3) . . . . ?
C2 C1 C6 C19 57.7(3) . . . . ?
O1 C1 C6 C7 47.6(2) . . . . ?
C2 C1 C6 C7 174.03(18) . . . . ?
O1 C1 C6 C5 164.75(17) . . . . ?
C2 C1 C6 C5 -68.8(2) . . . . ?
C19 C6 C7 O5 24.1(3) . . . . ?
C5 C6 C7 O5 154.1(2) . . . . ?
C1 C6 C7 O5 -94.3(3) . . . . ?
C19 C6 C7 C8 -162.9(2) . . . . ?
C5 C6 C7 C8 -32.8(3) . . . . ?
C1 C6 C7 C8 78.8(2) . . . . ?
O5 C7 C8 C9 -97.8(3) . . . . ?
C6 C7 C8 C9 89.2(3) . . . . ?
C7 C8 C9 C15 -168.6(2) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C8 C9 C10 C20 31.2(3) . . . . ?
C15 C9 C10 C20 -159.3(2) . . . . ?
C8 C9 C10 C21 149.6(2) . . . . ?
C15 C9 C10 C21 -40.8(2) . . . . ?
C8 C9 C10 C11 -91.3(2) . . . . ?
C15 C9 C10 C11 78.2(2) . . . . ?
C9 C10 C11 O8 -157.94(17) . . . . ?
C20 C10 C11 O8 76.9(2) . . . . ?
C21 C10 C11 O8 -38.7(2) . . . . ?
C9 C10 C11 C13 -41.1(2) . . . . ?
C20 C10 C11 C13 -166.25(18) . . . . ?
C21 C10 C11 C13 78.1(2) . . . . ?
C9 C10 C11 C12 82.8(2) . . . . ?
C20 C10 C11 C12 -42.4(2) . . . . ?
C21 C10 C11 C12 -157.99(18) . . . . ?
C22 O6 C12 C5 133.36(19) . . . . ?
C22 O6 C12 C11 -99.9(2) . . . . ?
C4 C5 C12 O6 -16.5(2) . . . . ?
C6 C5 C12 O6 -144.98(17) . . . . ?
C4 C5 C12 C11 -133.50(18) . . . . ?
C6 C5 C12 C11 98.0(2) . . . . ?
O8 C11 C12 O6 47.37(19) . . . . ?
C13 C11 C12 O6 -66.29(19) . . . . ?
C10 C11 C12 O6 168.48(16) . . . . ?
O8 C11 C12 C5 165.64(16) . . . . ?
C13 C11 C12 C5 52.0(2) . . . . ?
C10 C11 C12 C5 -73.2(2) . . . . ?
O8 C11 C13 C14 104.1(2) . . . . ?
C10 C11 C13 C14 -15.5(3) . . . . ?
C12 C11 C13 C14 -141.29(18) . . . . ?
C30 O9 C14 C13 157.23(19) . . . . ?
C30 O9 C14 C15 -79.2(2) . . . . ?
C11 C13 C14 O9 168.54(16) . . . . ?
C11 C13 C14 C15 48.0(3) . . . . ?
C8 C9 C15 C29 -4.7(3) . . . . ?
C10 C9 C15 C29 -174.7(2) . . . . ?
C8 C9 C15 C14 123.0(2) . . . . ?
C10 C9 C15 C14 -47.0(2) . . . . ?
O9 C14 C15 C29 -5.4(3) . . . . ?
C13 C14 C15 C29 111.0(2) . . . . ?
O9 C14 C15 C9 -132.39(19) . . . . ?
C13 C14 C15 C9 -16.0(3) . . . . ?
C3 O2 C16 C4 -7.64(18) . . . . ?
O3 C4 C16 O2 118.66(19) . . . . ?
C3 C4 C16 O2 7.27(17) . . . . ?
C5 C4 C16 O2 -114.0(2) . . . . ?
C4 O3 C17 O4 -1.7(3) . . . . ?
C4 O3 C17 C18 178.4(2) . . . . ?
C12 O6 C22 O7 -4.7(3) . . . . ?
C12 O6 C22 C23 178.7(2) . . . . ?
O7 C22 C23 C28 163.5(3) . . . . ?
O6 C22 C23 C28 -19.9(4) . . . . ?
O7 C22 C23 C24 -18.1(4) . . . . ?
O6 C22 C23 C24 158.5(3) . . . . ?
C28 C23 C24 C25 0.5(6) . . . . ?
C22 C23 C24 C25 -177.8(4) . . . . ?
C23 C24 C25 C26 -2.9(8) . . . . ?
C24 C25 C26 C27 3.8(11) . . . . ?
C25 C26 C27 C28 -2.3(11) . . . . ?
C24 C23 C28 C27 0.9(6) . . . . ?
C22 C23 C28 C27 179.2(4) . . . . ?
C26 C27 C28 C23 0.0(8) . . . . ?
C14 O9 C30 O10 -5.0(3) . . . . ?
C14 O9 C30 C31 171.48(18) . . . . ?
O10 C30 C31 O11 -0.3(3) . . . . ?
O9 C30 C31 O11 -176.82(19) . . . . ?
O10 C30 C31 C32 -122.0(3) . . . . ?
O9 C30 C31 C32 61.4(3) . . . . ?
C39 N1 C32 C31 -142.5(2) . . . . ?
C39 N1 C32 C33 93.8(3) . . . . ?
O11 C31 C32 N1 -68.0(2) . . . . ?
C30 C31 C32 N1 53.7(3) . . . . ?
O11 C31 C32 C33 58.0(3) . . . . ?
C30 C31 C32 C33 179.70(19) . . . . ?
N1 C32 C33 C38 37.1(3) . . . . ?
C31 C32 C33 C38 -87.2(3) . . . . ?
N1 C32 C33 C34 -147.6(2) . . . . ?
C31 C32 C33 C34 88.1(3) . . . . ?
C38 C33 C34 C35 0.9(4) . . . . ?
C32 C33 C34 C35 -174.6(3) . . . . ?
C33 C34 C35 C36 1.1(5) . . . . ?
C34 C35 C36 C37 -2.3(5) . . . . ?
C35 C36 C37 C38 1.5(5) . . . . ?
C34 C33 C38 C37 -1.6(4) . . . . ?
C32 C33 C38 C37 173.8(3) . . . . ?
C36 C37 C38 C33 0.5(5) . . . . ?
C40 O13 C39 O12 4.4(5) . . . . ?
C40 O13 C39 N1 -174.6(3) . . . . ?
C32 N1 C39 O12 12.0(4) . . . . ?
C32 N1 C39 O13 -169.0(2) . . . . ?
C39 O13 C40 C43 59.7(5) . . . . ?
C39 O13 C40 C42 -66.6(4) . . . . ?
C39 O13 C40 C41 177.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.037

data_global

# Attachment '18941_web_deposit_cif_file_2_RomanA.Valiulin_1364424969.21a.cif'


data_avfnl2_0m
#TrackingRef '18941_web_deposit_cif_file_2_RomanA.Valiulin_1364424969.21a.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H55 F N2 O12'
_chemical_formula_weight         834.91

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'
F F 0.0171 0.0103 '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                   12.9183(17)
_cell_length_b                   8.5389(12)
_cell_length_c                   19.772(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.060(2)
_cell_angle_gamma                90.00
_cell_volume                     2159.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1656
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      20.04

_exptl_crystal_description       Parallalepiped
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9830
_exptl_absorpt_correction_T_max  0.9943
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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-I CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10639
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0692
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6454
_reflns_number_gt                5374
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0550P)²+0.1100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.2(9)
_refine_ls_number_reflns         6454
_refine_ls_number_parameters     552
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1210
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.084
_refine_ls_shift/su_mean         0.006

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
F1 F -0.03762(16) 0.5454(2) 0.59305(10) 0.0347(5) Uani 1 1 d . . .
O1 O -0.19302(19) 0.4461(3) 0.77664(12) 0.0337(6) Uani 1 1 d . . .
O2 O 0.05485(18) 0.4585(3) 0.80520(10) 0.0246(5) Uani 1 1 d . . .
O3 O 0.08669(19) 0.6461(3) 0.73161(11) 0.0296(6) Uani 1 1 d . . .
O4 O -0.11493(19) 0.1952(3) 0.52359(11) 0.0324(6) Uani 1 1 d . . .
O5 O 0.17808(18) -0.0502(3) 0.75003(10) 0.0249(5) Uani 1 1 d . . .
H5 H 0.1566 -0.0371 0.7878 0.030 Uiso 1 1 calc R . .
O6 O 0.06483(18) 0.1582(3) 0.80126(10) 0.0225(5) Uani 1 1 d . . .
O7 O -0.0220(2) -0.0641(3) 0.81999(13) 0.0367(7) Uani 1 1 d . . .
O8 O 0.36068(18) 0.3693(3) 0.68822(11) 0.0240(5) Uani 1 1 d . . .
O9 O 0.49918(19) 0.2897(3) 0.63961(12) 0.0309(6) Uani 1 1 d . . .
O10 O 0.59007(19) 0.5720(3) 0.65839(12) 0.0321(6) Uani 1 1 d . . .
H10 H 0.5974 0.6666 0.6484 0.038 Uiso 1 1 calc RD . .
O11 O 0.4837(2) 0.4558(4) 0.88680(13) 0.0530(8) Uani 1 1 d . . .
O12 O 0.6433(2) 0.3386(3) 0.88912(11) 0.0338(6) Uani 1 1 d . . .
N1 N 0.5772(2) 0.4707(3) 0.79733(13) 0.0239(7) Uani 1 1 d . . .
H1 H 0.6282 0.4286 0.7783 0.029 Uiso 1 1 calc R . .
C1 C -0.1241(3) 0.4706(4) 0.61571(17) 0.0292(8) Uani 1 1 d . . .
H1A H -0.1817 0.4649 0.5763 0.035 Uiso 1 1 calc R . .
C2 C -0.1602(3) 0.5754(4) 0.66997(18) 0.0312(9) Uani 1 1 d . . .
H2A H -0.1404 0.6847 0.6609 0.037 Uiso 1 1 calc R . .
H2B H -0.2374 0.5711 0.6651 0.037 Uiso 1 1 calc R . .
C3 C -0.1170(3) 0.5357(5) 0.74327(17) 0.0294(9) Uani 1 1 d . . .
H3 H -0.0948 0.6326 0.7698 0.035 Uiso 1 1 calc R . .
C4 C -0.0362(3) 0.4049(4) 0.75949(16) 0.0250(8) Uani 1 1 d . . .
C5 C -0.1144(3) 0.3314(4) 0.80112(17) 0.0272(8) Uani 1 1 d . . .
H5A H -0.1343 0.2231 0.7869 0.033 Uiso 1 1 calc R . .
H5B H -0.0921 0.3367 0.8511 0.033 Uiso 1 1 calc R . .
C6 C -0.0023(3) 0.3069(4) 0.70037(14) 0.0196(7) Uani 1 1 d . . .
H6 H 0.0577 0.3638 0.6847 0.024 Uiso 1 1 calc R . .
C7 C -0.0921(3) 0.3015(4) 0.63721(15) 0.0234(8) Uani 1 1 d . . .
C8 C -0.0521(3) 0.2400(4) 0.57101(15) 0.0250(8) Uani 1 1 d . . .
C9 C 0.0601(3) 0.2626(4) 0.56510(15) 0.0237(8) Uani 1 1 d . . .
H9 H 0.0765 0.3522 0.5402 0.028 Uiso 1 1 calc R . .
C10 C 0.1407(3) 0.1728(4) 0.59031(14) 0.0235(8) Uani 1 1 d . . .
C11 C 0.1313(3) 0.0227(4) 0.63008(15) 0.0223(8) Uani 1 1 d . . .
C12 C 0.1455(3) 0.0793(4) 0.70588(15) 0.0205(7) Uani 1 1 d . . .
C13 C 0.0410(3) 0.1425(4) 0.72769(15) 0.0208(7) Uani 1 1 d . . .
H13 H -0.0150 0.0619 0.7167 0.025 Uiso 1 1 calc R . .
C14 C 0.2310(3) 0.2047(4) 0.72040(15) 0.0216(8) Uani 1 1 d . . .
H14A H 0.1964 0.3070 0.7246 0.026 Uiso 1 1 calc R . .
H14B H 0.2723 0.1813 0.7653 0.026 Uiso 1 1 calc R . .
C15 C 0.3069(3) 0.2221(4) 0.66793(16) 0.0235(8) Uani 1 1 d . . .
H15 H 0.3584 0.1339 0.6733 0.028 Uiso 1 1 calc R . .
C16 C 0.2531(3) 0.2301(4) 0.59180(16) 0.0263(8) Uani 1 1 d . . .
H16 H 0.2897 0.1533 0.5652 0.032 Uiso 1 1 calc R . .
C17 C 0.4545(3) 0.3876(5) 0.66826(17) 0.0271(8) Uani 1 1 d . . .
C18 C 0.4945(3) 0.5522(4) 0.68360(17) 0.0274(8) Uani 1 1 d . . .
H18 H 0.4426 0.6280 0.6598 0.033 Uiso 1 1 calc R . .
C19 C 0.5104(3) 0.5893(4) 0.76089(17) 0.0248(8) Uani 1 1 d . . .
H19 H 0.4407 0.5854 0.7774 0.030 Uiso 1 1 calc R . .
C20 C 0.5606(3) 0.4249(5) 0.86090(17) 0.0323(9) Uani 1 1 d . . .
C21 C 0.6449(4) 0.2564(5) 0.95495(18) 0.0448(11) Uani 1 1 d . . .
C22 C 0.6469(4) 0.3735(6) 1.0118(2) 0.0612(14) Uani 1 1 d . . .
H22A H 0.5816 0.4336 1.0058 0.073 Uiso 1 1 calc R . .
H22B H 0.7062 0.4448 1.0110 0.073 Uiso 1 1 calc R . .
H22C H 0.6543 0.3185 1.0557 0.073 Uiso 1 1 calc R . .
C23 C 0.7479(4) 0.1686(6) 0.9608(2) 0.0653(16) Uani 1 1 d . . .
H23A H 0.8060 0.2434 0.9682 0.078 Uiso 1 1 calc R . .
H23B H 0.7516 0.1100 0.9186 0.078 Uiso 1 1 calc R . .
H23C H 0.7528 0.0958 0.9994 0.078 Uiso 1 1 calc R . .
C24 C 0.5554(5) 0.1446(8) 0.9518(3) 0.094(2) Uani 1 1 d . . .
H24A H 0.5504 0.0836 0.9094 0.113 Uiso 1 1 calc R . .
H24B H 0.4904 0.2031 0.9527 0.113 Uiso 1 1 calc R . .
H24C H 0.5667 0.0736 0.9910 0.113 Uiso 1 1 calc R . .
C25 C -0.1904(3) 0.2122(5) 0.64811(17) 0.0300(9) Uani 1 1 d . . .
H25A H -0.2372 0.2047 0.6047 0.036 Uiso 1 1 calc R . .
H25B H -0.2260 0.2676 0.6816 0.036 Uiso 1 1 calc R . .
H25C H -0.1713 0.1067 0.6650 0.036 Uiso 1 1 calc R . .
C26 C 0.1083(3) 0.5795(4) 0.78568(17) 0.0271(8) Uani 1 1 d . . .
C27 C 0.1988(3) 0.6208(5) 0.83906(19) 0.0420(11) Uani 1 1 d . . .
H27A H 0.1732 0.6414 0.8826 0.050 Uiso 1 1 calc R . .
H27B H 0.2339 0.7144 0.8247 0.050 Uiso 1 1 calc R . .
H27C H 0.2484 0.5333 0.8447 0.050 Uiso 1 1 calc R . .
C28 C 0.2179(3) -0.0951(5) 0.61802(17) 0.0306(9) Uani 1 1 d . . .
H28A H 0.2178 -0.1093 0.5688 0.037 Uiso 1 1 calc R . .
H28B H 0.2046 -0.1959 0.6389 0.037 Uiso 1 1 calc R . .
H28C H 0.2860 -0.0546 0.6387 0.037 Uiso 1 1 calc R . .
C29 C 0.0291(3) -0.0680(4) 0.61046(16) 0.0276(8) Uani 1 1 d . . .
H29A H 0.0222 -0.0973 0.5621 0.033 Uiso 1 1 calc R . .
H29B H -0.0301 -0.0019 0.6182 0.033 Uiso 1 1 calc R . .
H29C H 0.0299 -0.1627 0.6385 0.033 Uiso 1 1 calc R . .
C30 C 0.0322(3) 0.0437(4) 0.84105(17) 0.0276(8) Uani 1 1 d . . .
C31 C 0.0678(3) 0.0785(5) 0.91422(18) 0.0368(10) Uani 1 1 d . . .
C32 C 0.1494(4) 0.1808(5) 0.93489(19) 0.0491(12) Uani 1 1 d . . .
H32 H 0.1853 0.2320 0.9024 0.059 Uiso 1 1 calc R . .
C33 C 0.1776(5) 0.2068(7) 1.0052(2) 0.0750(17) Uani 1 1 d . . .
H33 H 0.2337 0.2755 1.0208 0.090 Uiso 1 1 calc R . .
C34 C 0.1241(6) 0.1330(8) 1.0516(2) 0.082(2) Uani 1 1 d . . .
H34 H 0.1449 0.1495 1.0990 0.099 Uiso 1 1 calc R . .
C35 C 0.0417(5) 0.0364(7) 1.0304(2) 0.0706(17) Uani 1 1 d . . .
H35 H 0.0035 -0.0099 1.0630 0.085 Uiso 1 1 calc R . .
C36 C 0.0141(4) 0.0061(6) 0.9622(2) 0.0544(13) Uani 1 1 d . . .
H36 H -0.0416 -0.0641 0.9475 0.065 Uiso 1 1 calc R . .
C37 C 0.2604(3) 0.3911(5) 0.55837(19) 0.0384(10) Uani 1 1 d . . .
H37A H 0.2290 0.4705 0.5850 0.046 Uiso 1 1 calc R . .
H37B H 0.2227 0.3886 0.5118 0.046 Uiso 1 1 calc R . .
H37C H 0.3339 0.4171 0.5570 0.046 Uiso 1 1 calc R . .
C38 C 0.5533(3) 0.7535(4) 0.77160(15) 0.0235(8) Uani 1 1 d . . .
C39 C 0.4856(3) 0.8816(4) 0.77031(17) 0.0296(9) Uani 1 1 d . . .
H39 H 0.4124 0.8649 0.7670 0.036 Uiso 1 1 calc R . .
C40 C 0.5250(3) 1.0328(5) 0.77382(17) 0.0302(9) Uani 1 1 d . . .
H40 H 0.4784 1.1191 0.7730 0.036 Uiso 1 1 calc R . .
C41 C 0.6310(3) 1.0593(5) 0.77852(18) 0.0335(9) Uani 1 1 d . . .
H41 H 0.6571 1.1635 0.7795 0.040 Uiso 1 1 calc R . .
C42 C 0.6993(3) 0.9343(4) 0.78175(18) 0.0312(9) Uani 1 1 d . . .
H42 H 0.7726 0.9517 0.7857 0.037 Uiso 1 1 calc R . .
C43 C 0.6599(3) 0.7831(4) 0.77914(18) 0.0286(8) Uani 1 1 d . . .
H43 H 0.7072 0.6973 0.7826 0.034 Uiso 1 1 calc R . .
N2 N 0.4274(4) 1.0025(7) 0.4858(2) 0.0930(19) Uani 1 1 d . . .
C44 C 0.4873(4) 0.9761(6) 0.5319(2) 0.0580(14) Uani 1 1 d . . .
C45 C 0.5657(4) 0.9459(5) 0.5911(2) 0.0491(11) Uani 1 1 d . . .
H45A H 0.6309 0.9116 0.5757 0.059 Uiso 1 1 calc R . .
H45B H 0.5403 0.8638 0.6193 0.059 Uiso 1 1 calc RD . .
H45C H 0.5784 1.0420 0.6181 0.059 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
F1 C1 1.413(4) . ?
O1 C5 1.444(4) . ?
O1 C3 1.472(4) . ?
O2 C26 1.330(4) . ?
O2 C4 1.453(4) . ?
O3 C26 1.208(4) . ?
O4 C8 1.213(4) . ?
O5 C12 1.435(4) . ?
O6 C30 1.358(4) . ?
O6 C13 1.450(3) . ?
O7 C30 1.196(4) . ?
O8 C17 1.335(4) . ?
O8 C15 1.465(4) . ?
O9 C17 1.201(4) . ?
O10 C18 1.405(4) . ?
O11 C20 1.209(4) . ?
O12 C20 1.352(4) . ?
O12 C21 1.476(4) . ?
N1 C20 1.362(4) . ?
N1 C19 1.454(4) . ?
C1 C2 1.520(5) . ?
C1 C7 1.545(5) . ?
C2 C3 1.516(5) . ?
C3 C4 1.532(5) . ?
C4 C5 1.526(5) . ?
C4 C6 1.549(4) . ?
C6 C13 1.578(5) . ?
C6 C7 1.581(4) . ?
C7 C25 1.522(5) . ?
C7 C8 1.564(4) . ?
C8 C9 1.482(5) . ?
C9 C10 1.332(5) . ?
C10 C11 1.518(5) . ?
C10 C16 1.528(5) . ?
C11 C29 1.532(5) . ?
C11 C28 1.547(5) . ?
C11 C12 1.561(4) . ?
C12 C14 1.535(5) . ?
C12 C13 1.570(5) . ?
C14 C15 1.532(4) . ?
C15 C16 1.569(4) . ?
C16 C37 1.534(5) . ?
C17 C18 1.514(5) . ?
C18 C19 1.546(5) . ?
C19 C38 1.512(5) . ?
C21 C24 1.494(7) . ?
C21 C22 1.502(6) . ?
C21 C23 1.518(6) . ?
C26 C27 1.503(5) . ?
C30 C31 1.485(5) . ?
C31 C32 1.386(6) . ?
C31 C36 1.395(5) . ?
C32 C33 1.404(6) . ?
C33 C34 1.375(8) . ?
C34 C35 1.366(8) . ?
C35 C36 1.371(6) . ?
C38 C43 1.387(5) . ?
C38 C39 1.397(5) . ?
C39 C40 1.386(5) . ?
C40 C41 1.379(5) . ?
C41 C42 1.381(5) . ?
C42 C43 1.387(5) . ?
N2 C44 1.133(6) . ?
C44 C45 1.459(6) . ?

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 91.2(2) . . ?
C26 O2 C4 118.2(3) . . ?
C30 O6 C13 118.4(3) . . ?
C17 O8 C15 115.7(3) . . ?
C20 O12 C21 122.4(3) . . ?
C20 N1 C19 119.9(3) . . ?
F1 C1 C2 107.0(3) . . ?
F1 C1 C7 108.5(3) . . ?
C2 C1 C7 116.9(3) . . ?
C3 C2 C1 115.8(3) . . ?
O1 C3 C2 111.5(3) . . ?
O1 C3 C4 90.3(3) . . ?
C2 C3 C4 120.8(3) . . ?
O2 C4 C5 109.5(3) . . ?
O2 C4 C3 111.7(3) . . ?
C5 C4 C3 85.9(3) . . ?
O2 C4 C6 110.5(3) . . ?
C5 C4 C6 117.6(3) . . ?
C3 C4 C6 119.5(3) . . ?
O1 C5 C4 91.6(3) . . ?
C4 C6 C13 110.3(2) . . ?
C4 C6 C7 111.0(3) . . ?
C13 C6 C7 115.5(3) . . ?
C25 C7 C1 108.1(3) . . ?
C25 C7 C8 109.3(3) . . ?
C1 C7 C8 101.0(3) . . ?
C25 C7 C6 115.9(3) . . ?
C1 C7 C6 109.2(3) . . ?
C8 C7 C6 112.3(3) . . ?
O4 C8 C9 122.4(3) . . ?
O4 C8 C7 119.3(3) . . ?
C9 C8 C7 117.6(3) . . ?
C10 C9 C8 128.1(3) . . ?
C9 C10 C11 124.4(3) . . ?
C9 C10 C16 120.9(3) . . ?
C11 C10 C16 113.9(3) . . ?
C10 C11 C29 115.1(3) . . ?
C10 C11 C28 110.9(3) . . ?
C29 C11 C28 104.4(3) . . ?
C10 C11 C12 103.2(3) . . ?
C29 C11 C12 112.4(3) . . ?
C28 C11 C12 111.0(3) . . ?
O5 C12 C14 106.4(3) . . ?
O5 C12 C11 109.3(3) . . ?
C14 C12 C11 112.4(3) . . ?
O5 C12 C13 106.7(2) . . ?
C14 C12 C13 109.4(3) . . ?
C11 C12 C13 112.3(3) . . ?
O6 C13 C12 103.7(2) . . ?
O6 C13 C6 106.0(2) . . ?
C12 C13 C6 119.3(3) . . ?
C15 C14 C12 116.9(3) . . ?
O8 C15 C14 102.8(3) . . ?
O8 C15 C16 110.8(3) . . ?
C14 C15 C16 114.4(3) . . ?
C10 C16 C37 113.2(3) . . ?
C10 C16 C15 107.3(3) . . ?
C37 C16 C15 114.0(3) . . ?
O9 C17 O8 125.0(3) . . ?
O9 C17 C18 124.6(3) . . ?
O8 C17 C18 110.3(3) . . ?
O10 C18 C17 109.4(3) . . ?
O10 C18 C19 108.9(3) . . ?
C17 C18 C19 112.5(3) . . ?
N1 C19 C38 113.3(3) . . ?
N1 C19 C18 109.6(3) . . ?
C38 C19 C18 108.9(3) . . ?
O11 C20 O12 126.3(3) . . ?
O11 C20 N1 125.0(4) . . ?
O12 C20 N1 108.7(3) . . ?
O12 C21 C24 110.6(3) . . ?
O12 C21 C22 109.9(4) . . ?
C24 C21 C22 112.9(4) . . ?
O12 C21 C23 101.9(3) . . ?
C24 C21 C23 110.6(5) . . ?
C22 C21 C23 110.4(4) . . ?
O3 C26 O2 123.9(3) . . ?
O3 C26 C27 124.9(3) . . ?
O2 C26 C27 111.3(3) . . ?
O7 C30 O6 124.5(3) . . ?
O7 C30 C31 125.4(3) . . ?
O6 C30 C31 110.0(3) . . ?
C32 C31 C36 120.6(4) . . ?
C32 C31 C30 122.1(3) . . ?
C36 C31 C30 117.2(4) . . ?
C31 C32 C33 118.2(5) . . ?
C34 C33 C32 120.2(6) . . ?
C35 C34 C33 121.0(5) . . ?
C34 C35 C36 119.9(5) . . ?
C35 C36 C31 120.0(5) . . ?
C43 C38 C39 117.9(3) . . ?
C43 C38 C19 121.5(3) . . ?
C39 C38 C19 120.5(3) . . ?
C40 C39 C38 120.2(3) . . ?
C41 C40 C39 120.7(3) . . ?
C40 C41 C42 119.9(4) . . ?
C41 C42 C43 119.3(3) . . ?
C42 C43 C38 121.8(3) . . ?
N2 C44 C45 178.5(6) . . ?

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
F1 C1 C2 C3 -95.1(3) . . . . ?
C7 C1 C2 C3 26.7(5) . . . . ?
C5 O1 C3 C2 131.1(3) . . . . ?
C5 O1 C3 C4 7.6(3) . . . . ?
C1 C2 C3 O1 -99.7(4) . . . . ?
C1 C2 C3 C4 4.3(5) . . . . ?
C26 O2 C4 C5 -151.3(3) . . . . ?
C26 O2 C4 C3 -57.9(3) . . . . ?
C26 O2 C4 C6 77.6(4) . . . . ?
O1 C3 C4 O2 -116.6(3) . . . . ?
C2 C3 C4 O2 128.1(3) . . . . ?
O1 C3 C4 C5 -7.2(2) . . . . ?
C2 C3 C4 C5 -122.6(3) . . . . ?
O1 C3 C4 C6 112.4(3) . . . . ?
C2 C3 C4 C6 -3.0(5) . . . . ?
C3 O1 C5 C4 -7.6(3) . . . . ?
O2 C4 C5 O1 118.9(3) . . . . ?
C3 C4 C5 O1 7.3(2) . . . . ?
C6 C4 C5 O1 -113.9(3) . . . . ?
O2 C4 C6 C13 72.0(3) . . . . ?
C5 C4 C6 C13 -54.7(4) . . . . ?
C3 C4 C6 C13 -156.4(3) . . . . ?
O2 C4 C6 C7 -158.8(3) . . . . ?
C5 C4 C6 C7 74.6(4) . . . . ?
C3 C4 C6 C7 -27.1(4) . . . . ?
F1 C1 C7 C25 -169.0(3) . . . . ?
C2 C1 C7 C25 70.0(4) . . . . ?
F1 C1 C7 C8 -54.4(3) . . . . ?
C2 C1 C7 C8 -175.3(3) . . . . ?
F1 C1 C7 C6 64.1(3) . . . . ?
C2 C1 C7 C6 -56.9(4) . . . . ?
C4 C6 C7 C25 -67.5(4) . . . . ?
C13 C6 C7 C25 58.9(4) . . . . ?
C4 C6 C7 C1 54.9(3) . . . . ?
C13 C6 C7 C1 -178.7(3) . . . . ?
C4 C6 C7 C8 166.0(3) . . . . ?
C13 C6 C7 C8 -67.6(4) . . . . ?
C25 C7 C8 O4 32.9(4) . . . . ?
C1 C7 C8 O4 -80.9(4) . . . . ?
C6 C7 C8 O4 162.9(3) . . . . ?
C25 C7 C8 C9 -156.5(3) . . . . ?
C1 C7 C8 C9 89.7(3) . . . . ?
C6 C7 C8 C9 -26.5(4) . . . . ?
O4 C8 C9 C10 -105.7(4) . . . . ?
C7 C8 C9 C10 83.9(4) . . . . ?
C8 C9 C10 C11 1.5(5) . . . . ?
C8 C9 C10 C16 -167.6(3) . . . . ?
C9 C10 C11 C29 30.5(4) . . . . ?
C16 C10 C11 C29 -159.8(3) . . . . ?
C9 C10 C11 C28 148.7(3) . . . . ?
C16 C10 C11 C28 -41.6(4) . . . . ?
C9 C10 C11 C12 -92.3(4) . . . . ?
C16 C10 C11 C12 77.4(3) . . . . ?
C10 C11 C12 O5 -158.1(3) . . . . ?
C29 C11 C12 O5 77.3(3) . . . . ?
C28 C11 C12 O5 -39.3(4) . . . . ?
C10 C11 C12 C14 -40.3(4) . . . . ?
C29 C11 C12 C14 -164.9(3) . . . . ?
C28 C11 C12 C14 78.6(3) . . . . ?
C10 C11 C12 C13 83.6(3) . . . . ?
C29 C11 C12 C13 -41.0(4) . . . . ?
C28 C11 C12 C13 -157.5(3) . . . . ?
C30 O6 C13 C12 -99.9(3) . . . . ?
C30 O6 C13 C6 133.6(3) . . . . ?
O5 C12 C13 O6 49.0(3) . . . . ?
C14 C12 C13 O6 -65.7(3) . . . . ?
C11 C12 C13 O6 168.8(3) . . . . ?
O5 C12 C13 C6 166.6(2) . . . . ?
C14 C12 C13 C6 51.9(3) . . . . ?
C11 C12 C13 C6 -73.6(4) . . . . ?
C4 C6 C13 O6 -17.6(3) . . . . ?
C7 C6 C13 O6 -144.3(2) . . . . ?
C4 C6 C13 C12 -134.0(3) . . . . ?
C7 C6 C13 C12 99.2(3) . . . . ?
O5 C12 C14 C15 103.4(3) . . . . ?
C11 C12 C14 C15 -16.2(4) . . . . ?
C13 C12 C14 C15 -141.7(3) . . . . ?
C17 O8 C15 C14 157.1(3) . . . . ?
C17 O8 C15 C16 -80.2(3) . . . . ?
C12 C14 C15 O8 167.8(3) . . . . ?
C12 C14 C15 C16 47.6(4) . . . . ?
C9 C10 C16 C37 -3.3(4) . . . . ?
C11 C10 C16 C37 -173.5(3) . . . . ?
C9 C10 C16 C15 123.3(3) . . . . ?
C11 C10 C16 C15 -46.8(4) . . . . ?
O8 C15 C16 C10 -131.1(3) . . . . ?
C14 C15 C16 C10 -15.4(4) . . . . ?
O8 C15 C16 C37 -5.0(4) . . . . ?
C14 C15 C16 C37 110.7(3) . . . . ?
C15 O8 C17 O9 -5.1(5) . . . . ?
C15 O8 C17 C18 172.0(3) . . . . ?
O9 C17 C18 O10 0.8(5) . . . . ?
O8 C17 C18 O10 -176.3(3) . . . . ?
O9 C17 C18 C19 -120.4(4) . . . . ?
O8 C17 C18 C19 62.4(4) . . . . ?
C20 N1 C19 C38 93.0(4) . . . . ?
C20 N1 C19 C18 -145.2(3) . . . . ?
O10 C18 C19 N1 -67.6(4) . . . . ?
C17 C18 C19 N1 53.9(4) . . . . ?
O10 C18 C19 C38 56.8(4) . . . . ?
C17 C18 C19 C38 178.3(3) . . . . ?
C21 O12 C20 O11 6.0(6) . . . . ?
C21 O12 C20 N1 -173.1(3) . . . . ?
C19 N1 C20 O11 12.6(6) . . . . ?
C19 N1 C20 O12 -168.2(3) . . . . ?
C20 O12 C21 C24 58.0(5) . . . . ?
C20 O12 C21 C22 -67.3(5) . . . . ?
C20 O12 C21 C23 175.6(3) . . . . ?
C4 O2 C26 O3 -1.3(5) . . . . ?
C4 O2 C26 C27 179.3(3) . . . . ?
C13 O6 C30 O7 -6.1(5) . . . . ?
C13 O6 C30 C31 177.8(3) . . . . ?
O7 C30 C31 C32 164.2(4) . . . . ?
O6 C30 C31 C32 -19.7(5) . . . . ?
O7 C30 C31 C36 -17.1(6) . . . . ?
O6 C30 C31 C36 159.0(3) . . . . ?
C36 C31 C32 C33 1.2(7) . . . . ?
C30 C31 C32 C33 179.9(4) . . . . ?
C31 C32 C33 C34 -0.6(8) . . . . ?
C32 C33 C34 C35 -1.5(9) . . . . ?
C33 C34 C35 C36 3.0(9) . . . . ?
C34 C35 C36 C31 -2.3(8) . . . . ?
C32 C31 C36 C35 0.2(7) . . . . ?
C30 C31 C36 C35 -178.5(4) . . . . ?
N1 C19 C38 C43 34.6(4) . . . . ?
C18 C19 C38 C43 -87.6(4) . . . . ?
N1 C19 C38 C39 -149.1(3) . . . . ?
C18 C19 C38 C39 88.7(4) . . . . ?
C43 C38 C39 C40 2.5(5) . . . . ?
C19 C38 C39 C40 -174.0(3) . . . . ?
C38 C39 C40 C41 0.1(5) . . . . ?
C39 C40 C41 C42 -1.9(5) . . . . ?
C40 C41 C42 C43 1.0(5) . . . . ?
C41 C42 C43 C38 1.7(5) . . . . ?
C39 C38 C43 C42 -3.4(5) . . . . ?
C19 C38 C43 C42 173.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.047

data_global

# Attachment '18942_web_deposit_cif_file_3_RomanA.Valiulin_1364424969.34.cif'


data_av13_0m
#TrackingRef '18942_web_deposit_cif_file_3_RomanA.Valiulin_1364424969.34.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H57 N O15'
_chemical_formula_weight         827.90

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                   16.388(8)
_cell_length_b                   10.033(5)
_cell_length_c                   28.031(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.717(6)
_cell_angle_gamma                90.00
_cell_volume                     4604(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2082
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      18.71

_exptl_crystal_description       Parallalepiped
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1768
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9884
_exptl_absorpt_correction_T_max  0.9955
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1999)'

_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  'Bruker APEX-I CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39913
_diffrn_reflns_av_R_equivalents  0.1718
_diffrn_reflns_av_sigmaI/netI    0.3118
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         0.73
_diffrn_reflns_theta_max         25.00
_reflns_number_total             16104
_reflns_number_gt                3882
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1000P)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    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0124(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(3)
_refine_ls_number_reflns         16104
_refine_ls_number_parameters     998
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.3611
_refine_ls_R_factor_gt           0.1245
_refine_ls_wR_factor_ref         0.3775
_refine_ls_wR_factor_gt          0.2904
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          2.352
_refine_ls_shift/su_mean         0.181

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
O1A O 0.3414(5) 0.2257(9) 1.0199(3) 0.090(3) Uani 1 1 d . . .
H1A H 0.3699 0.1590 1.0238 0.136 Uiso 1 1 calc R . .
O2A O 0.5613(5) 0.3556(8) 0.9382(3) 0.078(3) Uani 1 1 d . . .
O3A O 0.4312(5) 0.4946(7) 0.8683(3) 0.068(3) Uani 1 1 d . . .
H3A H 0.4707 0.5113 0.8524 0.102 Uiso 1 1 calc R . .
O4A O 0.2477(5) 0.0446(9) 0.9570(3) 0.092(3) Uani 1 1 d . . .
O5A O 0.3030(5) 0.1733(7) 0.7670(2) 0.076(3) Uani 1 1 d . . .
H5A H 0.2736 0.1986 0.7443 0.114 Uiso 1 1 calc R . .
O6A O 0.4270(4) 0.2755(8) 0.8115(3) 0.073(3) Uani 1 1 d . . .
O7A O 0.4703(6) 0.0738(10) 0.7919(4) 0.119(4) Uani 1 1 d . . .
O8A O 0.2407(4) 0.5193(7) 0.8684(2) 0.051(2) Uani 1 1 d . . .
O9A O 0.2840(5) 0.6851(6) 0.8274(3) 0.075(3) Uani 1 1 d . . .
O10A O 0.1652(4) 0.7170(10) 0.9354(3) 0.096(3) Uani 1 1 d . . .
O11A O 0.3483(4) 0.6900(9) 1.0074(3) 0.074(3) Uani 1 1 d . . .
H11A H 0.3723 0.7220 1.0310 0.111 Uiso 1 1 calc R . .
O12A O 0.1826(6) 0.3286(10) 1.0386(4) 0.118(4) Uani 1 1 d . . .
O13A O 0.0989(5) 0.4974(9) 1.0503(3) 0.087(3) Uani 1 1 d . . .
N1A N 0.2210(6) 0.5411(10) 1.0347(3) 0.069(3) Uiso 1 1 d . . .
H1A1 H 0.2700 0.5123 1.0322 0.083 Uiso 1 1 calc R . .
C1A C 0.3620(6) 0.2901(11) 0.9785(3) 0.050(3) Uani 1 1 d . . .
H1A2 H 0.3228 0.3633 0.9739 0.059 Uiso 1 1 calc R . .
C2A C 0.4422(7) 0.3537(14) 0.9928(4) 0.082(5) Uani 1 1 d . . .
H2A1 H 0.4784 0.2884 1.0081 0.099 Uiso 1 1 calc R . .
H2A2 H 0.4339 0.4254 1.0153 0.099 Uiso 1 1 calc R . .
C3A C 0.4812(6) 0.4103(12) 0.9464(4) 0.061(4) Uani 1 1 d . . .
H3A1 H 0.4862 0.5072 0.9496 0.073 Uiso 1 1 calc R . .
C4A C 0.4481(6) 0.3790(10) 0.8969(4) 0.049(3) Uani 1 1 d . . .
C5A C 0.5348(7) 0.3244(13) 0.8890(5) 0.078(4) Uani 1 1 d . . .
H5A1 H 0.5357 0.2298 0.8819 0.094 Uiso 1 1 calc R . .
H5A2 H 0.5639 0.3744 0.8655 0.094 Uiso 1 1 calc R . .
C6A C 0.3696(6) 0.2936(9) 0.8908(4) 0.050(3) Uani 1 1 d . . .
H6A H 0.3261 0.3607 0.8892 0.060 Uiso 1 1 calc R . .
C7A C 0.3494(8) 0.2068(10) 0.9394(3) 0.061(4) Uani 1 1 d . . .
C8A C 0.2669(6) 0.1668(10) 0.9396(4) 0.046(3) Uani 1 1 d . . .
C9A C 0.2118(6) 0.2353(9) 0.9182(3) 0.041(3) Uani 1 1 d . . .
H9A H 0.1865 0.2925 0.9390 0.049 Uiso 1 1 calc R . .
C10A C 0.1788(6) 0.2480(9) 0.8718(5) 0.054(4) Uani 1 1 d . . .
C11A C 0.2084(6) 0.1608(10) 0.8289(4) 0.044(3) Uani 1 1 d . . .
C12A C 0.2772(6) 0.2378(10) 0.8110(4) 0.039(3) Uani 1 1 d . . .
C13A C 0.3625(6) 0.2311(10) 0.8427(3) 0.045(3) Uani 1 1 d . . .
H13A H 0.3729 0.1360 0.8481 0.054 Uiso 1 1 calc R . .
C14A C 0.2560(7) 0.3792(10) 0.8007(3) 0.055(4) Uani 1 1 d . . .
H14A H 0.3072 0.4279 0.8017 0.067 Uiso 1 1 calc R . .
H14B H 0.2348 0.3819 0.7678 0.067 Uiso 1 1 calc R . .
C15A C 0.2021(6) 0.4544(10) 0.8271(3) 0.036(3) Uani 1 1 d . . .
H15A H 0.1745 0.5210 0.8064 0.044 Uiso 1 1 calc R . .
C16A C 0.1367(8) 0.3652(11) 0.8513(5) 0.076(4) Uani 1 1 d . . .
H16A H 0.0988 0.3331 0.8257 0.091 Uiso 1 1 calc R . .
C17A C 0.2763(8) 0.6384(10) 0.8621(4) 0.059(4) Uani 1 1 d . . .
C18A C 0.3147(7) 0.6740(12) 0.9092(4) 0.066(4) Uani 1 1 d . . .
H18A H 0.3474 0.7539 0.9064 0.079 Uiso 1 1 calc R . .
H18B H 0.3504 0.6024 0.9206 0.079 Uiso 1 1 calc R . .
C19A C 0.2386(9) 0.7014(15) 0.9501(6) 0.118(6) Uani 1 1 d . . .
C20A C 0.2737(6) 0.7478(11) 1.0011(4) 0.052(3) Uani 1 1 d . . .
H20A H 0.2756 0.8450 1.0044 0.062 Uiso 1 1 calc R . .
C21A C 0.2133(7) 0.6830(13) 1.0332(4) 0.067(4) Uani 1 1 d . . .
H21A H 0.1577 0.7060 1.0216 0.080 Uiso 1 1 calc R . .
C22A C 0.1696(8) 0.4533(11) 1.0390(5) 0.064(4) Uani 1 1 d . . .
C23A C 0.0240(7) 0.4152(12) 1.0558(4) 0.061(4) Uani 1 1 d . . .
C24A C 0.0367(9) 0.326(2) 1.0972(6) 0.170(9) Uani 1 1 d . . .
H24A H -0.0150 0.3047 1.1100 0.255 Uiso 1 1 calc R . .
H24B H 0.0709 0.3693 1.1213 0.255 Uiso 1 1 calc R . .
H24C H 0.0627 0.2453 1.0874 0.255 Uiso 1 1 calc R . .
C25A C -0.0347(10) 0.4993(17) 1.0701(8) 0.187(10) Uani 1 1 d . . .
H25A H -0.0724 0.4512 1.0888 0.281 Uiso 1 1 calc R . .
H25B H -0.0633 0.5370 1.0426 0.281 Uiso 1 1 calc R . .
H25C H -0.0099 0.5695 1.0891 0.281 Uiso 1 1 calc R . .
C26A C 0.0074(14) 0.330(3) 1.0124(7) 0.229(13) Uani 1 1 d . . .
H26A H 0.0185 0.3806 0.9843 0.344 Uiso 1 1 calc R . .
H26B H -0.0487 0.3029 1.0109 0.344 Uiso 1 1 calc R . .
H26C H 0.0420 0.2530 1.0141 0.344 Uiso 1 1 calc R . .
C27A C 0.4140(7) 0.0851(12) 0.9422(4) 0.075(4) Uani 1 1 d . . .
H27A H 0.4076 0.0358 0.9711 0.113 Uiso 1 1 calc R . .
H27B H 0.4685 0.1199 0.9419 0.113 Uiso 1 1 calc R . .
H27C H 0.4042 0.0274 0.9152 0.113 Uiso 1 1 calc R . .
C28A C 0.1401(7) 0.1356(12) 0.7895(4) 0.074(4) Uani 1 1 d . . .
H28A H 0.1579 0.0686 0.7678 0.111 Uiso 1 1 calc R . .
H28B H 0.1288 0.2168 0.7723 0.111 Uiso 1 1 calc R . .
H28C H 0.0915 0.1057 0.8040 0.111 Uiso 1 1 calc R . .
C29A C 0.2260(9) 0.0165(10) 0.8528(5) 0.102(5) Uani 1 1 d . . .
H29A H 0.2605 0.0269 0.8812 0.153 Uiso 1 1 calc R . .
H29B H 0.2527 -0.0396 0.8306 0.153 Uiso 1 1 calc R . .
H29C H 0.1753 -0.0235 0.8609 0.153 Uiso 1 1 calc R . .
C30A C 0.4767(8) 0.1940(15) 0.7864(5) 0.084(5) Uani 1 1 d . . .
C31A C 0.5299(4) 0.2746(10) 0.7581(3) 0.099(6) Uani 1 1 d G . .
C32A C 0.5870(5) 0.2055(10) 0.7325(3) 0.111(6) Uani 1 1 d G . .
H32A H 0.5863 0.1129 0.7319 0.134 Uiso 1 1 calc R . .
C33A C 0.6451(5) 0.2750(14) 0.7078(3) 0.158(10) Uani 1 1 d G . .
H33A H 0.6833 0.2287 0.6908 0.190 Uiso 1 1 calc R . .
C34A C 0.6461(6) 0.4135(14) 0.7087(3) 0.220(12) Uani 1 1 d G . .
H34A H 0.6850 0.4599 0.6922 0.263 Uiso 1 1 calc R . .
C35A C 0.5890(8) 0.4826(10) 0.7343(4) 0.203(10) Uani 1 1 d G . .
H35A H 0.5897 0.5753 0.7349 0.243 Uiso 1 1 calc R . .
C36A C 0.5309(6) 0.4132(9) 0.7590(3) 0.097(5) Uani 1 1 d G . .
H36A H 0.4928 0.4594 0.7760 0.117 Uiso 1 1 calc R . .
C37A C 0.0880(7) 0.4453(12) 0.8843(4) 0.077(4) Uani 1 1 d . . .
H37A H 0.1240 0.4862 0.9081 0.116 Uiso 1 1 calc R . .
H37B H 0.0502 0.3881 0.8997 0.116 Uiso 1 1 calc R . .
H37C H 0.0584 0.5131 0.8666 0.116 Uiso 1 1 calc R . .
C38A C 0.2290(5) 0.7438(12) 1.0764(3) 0.085(5) Uani 1 1 d G . .
C39A C 0.2594(7) 0.6714(12) 1.1156(4) 0.180(11) Uani 1 1 d G . .
H39A H 0.2756 0.5833 1.1118 0.217 Uiso 1 1 calc R . .
C40A C 0.2655(8) 0.7306(18) 1.1604(3) 0.248(12) Uani 1 1 d G . .
H40A H 0.2858 0.6821 1.1867 0.297 Uiso 1 1 calc R . .
C41A C 0.2413(9) 0.8622(18) 1.1661(4) 0.31(2) Uani 1 1 d G . .
H41A H 0.2454 0.9018 1.1961 0.377 Uiso 1 1 calc R . .
C42A C 0.2109(10) 0.9346(14) 1.1269(5) 0.322(18) Uani 1 1 d G . .
H42A H 0.1947 1.0226 1.1306 0.387 Uiso 1 1 calc R . .
C43A C 0.2048(7) 0.8754(12) 1.0820(4) 0.186(9) Uani 1 1 d G . .
H43A H 0.1845 0.9238 1.0558 0.223 Uiso 1 1 calc R . .
O1B O 0.1667(5) 0.7325(9) 0.4746(2) 0.070(3) Uani 1 1 d . . .
H1B H 0.2148 0.7505 0.4709 0.104 Uiso 1 1 calc R . .
O2B O -0.0574(5) 0.8454(9) 0.5619(3) 0.091(3) Uani 1 1 d . . .
O3B O 0.0682(4) 0.9897(7) 0.6294(3) 0.067(3) Uani 1 1 d . . .
H3B H 0.0297 1.0082 0.6458 0.101 Uiso 1 1 calc R . .
O4B O 0.2443(6) 0.5479(8) 0.5433(4) 0.106(4) Uani 1 1 d . . .
O5B O 0.1940(5) 0.6638(8) 0.7321(3) 0.079(3) Uani 1 1 d . . .
H5B H 0.1608 0.7106 0.7453 0.118 Uiso 1 1 calc R . .
O6B O 0.0743(4) 0.7745(7) 0.6870(3) 0.062(2) Uani 1 1 d . . .
O7B O 0.0232(6) 0.5799(10) 0.7053(4) 0.113(4) Uani 1 1 d . . .
O8B O 0.2632(5) 1.0154(6) 0.6276(2) 0.052(2) Uani 1 1 d . . .
O9B O 0.2247(5) 1.2016(7) 0.6764(3) 0.066(3) Uani 1 1 d . . .
O10B O 0.3168(5) 1.2272(8) 0.5678(3) 0.079(3) Uani 1 1 d . . .
O11B O 0.1441(4) 1.1846(7) 0.4978(3) 0.062(2) Uani 1 1 d . . .
H11B H 0.1194 1.2347 0.4791 0.093 Uiso 1 1 calc R . .
O12B O 0.3995(5) 0.9913(8) 0.4511(4) 0.100(4) Uani 1 1 d . . .
O13B O 0.3073(7) 0.8182(8) 0.4571(5) 0.144(5) Uani 1 1 d . . .
N1B N 0.2669(6) 1.0361(10) 0.4678(3) 0.070(3) Uiso 1 1 d . . .
H1B1 H 0.2175 1.0167 0.4742 0.084 Uiso 1 1 calc R . .
C1B C 0.1415(8) 0.7936(12) 0.5153(5) 0.079(5) Uani 1 1 d . . .
H1B2 H 0.1782 0.8691 0.5220 0.095 Uiso 1 1 calc R . .
C2B C 0.0518(7) 0.8510(13) 0.5098(4) 0.074(4) Uani 1 1 d . . .
H2B1 H 0.0514 0.9182 0.4849 0.089 Uiso 1 1 calc R . .
H2B2 H 0.0165 0.7792 0.4982 0.089 Uiso 1 1 calc R . .
C3B C 0.0146(6) 0.9092(12) 0.5503(4) 0.047(3) Uani 1 1 d . . .
H3B1 H 0.0064 1.0053 0.5462 0.056 Uiso 1 1 calc R . .
C4B C 0.0501(6) 0.8742(12) 0.6031(5) 0.065(4) Uani 1 1 d . . .
C5B C -0.0314(7) 0.8075(12) 0.6113(4) 0.065(4) Uani 1 1 d . . .
H5B1 H -0.0277 0.7120 0.6165 0.078 Uiso 1 1 calc R . .
H5B2 H -0.0626 0.8501 0.6356 0.078 Uiso 1 1 calc R . .
C6B C 0.1318(6) 0.7887(12) 0.6081(4) 0.054(4) Uani 1 1 d . . .
H6B H 0.1777 0.8512 0.6078 0.065 Uiso 1 1 calc R . .
C7B C 0.1413(6) 0.6940(11) 0.5683(4) 0.052(3) Uiso 1 1 d . . .
C8B C 0.2356(7) 0.6379(9) 0.5633(4) 0.052(4) Uani 1 1 d . . .
C9B C 0.3056(6) 0.7263(12) 0.5855(4) 0.054(4) Uani 1 1 d . . .
H9B H 0.3354 0.7762 0.5645 0.065 Uiso 1 1 calc R . .
C10B C 0.3268(7) 0.7371(11) 0.6313(4) 0.050(3) Uani 1 1 d . . .
C11B C 0.2835(8) 0.6518(11) 0.6690(4) 0.064(4) Uani 1 1 d . . .
C12B C 0.2135(8) 0.7234(11) 0.6878(4) 0.053(3) Uani 1 1 d . . .
C13B C 0.1396(7) 0.7068(13) 0.6597(4) 0.071(4) Uani 1 1 d . . .
H13B H 0.1271 0.6120 0.6551 0.085 Uiso 1 1 calc R . .
C14B C 0.2411(6) 0.8801(10) 0.7046(4) 0.050(3) Uani 1 1 d . . .
H14C H 0.2674 0.8771 0.7363 0.060 Uiso 1 1 calc R . .
H14D H 0.1925 0.9347 0.7062 0.060 Uiso 1 1 calc R . .
C15B C 0.3072(6) 0.9535(11) 0.6657(5) 0.064(4) Uani 1 1 d . . .
H15B H 0.3362 1.0243 0.6836 0.077 Uiso 1 1 calc R . .
C16B C 0.3712(6) 0.8600(10) 0.6486(4) 0.040(3) Uani 1 1 d . . .
H16B H 0.4063 0.8346 0.6763 0.048 Uiso 1 1 calc R . .
C17B C 0.2258(6) 1.1399(11) 0.6359(5) 0.067(4) Uani 1 1 d . . .
C18B C 0.2002(7) 1.2001(10) 0.5847(4) 0.063(4) Uani 1 1 d . . .
H18C H 0.1573 1.1432 0.5711 0.075 Uiso 1 1 calc R . .
H18D H 0.1754 1.2861 0.5902 0.075 Uiso 1 1 calc R . .
C19B C 0.2510(6) 1.2174(10) 0.5522(3) 0.028(2) Uiso 1 1 d . . .
C20B C 0.2249(6) 1.2303(12) 0.5058(4) 0.053(3) Uani 1 1 d . . .
H20B H 0.2210 1.3268 0.5009 0.063 Uiso 1 1 calc R . .
C21B C 0.2866(7) 1.1822(11) 0.4679(4) 0.063(4) Uani 1 1 d . . .
H21B H 0.3419 1.1930 0.4822 0.075 Uiso 1 1 calc R . .
C22B C 0.3191(8) 0.9221(18) 0.4586(5) 0.084(5) Uani 1 1 d . . .
C23B C 0.4701(8) 0.9015(16) 0.4450(6) 0.098(5) Uani 1 1 d . . .
C24B C 0.4621(14) 0.812(2) 0.4045(8) 0.200(11) Uani 1 1 d . . .
H24D H 0.4698 0.8606 0.3756 0.300 Uiso 1 1 calc R . .
H24E H 0.4086 0.7725 0.4032 0.300 Uiso 1 1 calc R . .
H24F H 0.5026 0.7429 0.4079 0.300 Uiso 1 1 calc R . .
C25B C 0.5412(9) 1.0180(19) 0.4446(9) 0.248(14) Uani 1 1 d . . .
H25D H 0.5500 1.0536 0.4762 0.372 Uiso 1 1 calc R . .
H25E H 0.5237 1.0881 0.4231 0.372 Uiso 1 1 calc R . .
H25F H 0.5911 0.9801 0.4342 0.372 Uiso 1 1 calc R . .
C26B C 0.4882(11) 0.826(2) 0.4912(7) 0.200(11) Uani 1 1 d . . .
H26D H 0.4469 0.7593 0.4951 0.300 Uiso 1 1 calc R . .
H26E H 0.4885 0.8867 0.5176 0.300 Uiso 1 1 calc R . .
H26F H 0.5406 0.7835 0.4901 0.300 Uiso 1 1 calc R . .
C27B C 0.0840(8) 0.5743(11) 0.5578(5) 0.088(5) Uani 1 1 d . . .
H27D H 0.0325 0.6059 0.5445 0.133 Uiso 1 1 calc R . .
H27E H 0.0755 0.5270 0.5869 0.133 Uiso 1 1 calc R . .
H27F H 0.1083 0.5157 0.5355 0.133 Uiso 1 1 calc R . .
C28B C 0.2614(7) 0.5091(11) 0.6573(4) 0.064(4) Uani 1 1 d . . .
H28D H 0.2040 0.4959 0.6609 0.096 Uiso 1 1 calc R . .
H28E H 0.2919 0.4506 0.6785 0.096 Uiso 1 1 calc R . .
H28F H 0.2744 0.4901 0.6249 0.096 Uiso 1 1 calc R . .
C29B C 0.3565(8) 0.6295(12) 0.7097(4) 0.080(5) Uani 1 1 d . . .
H29D H 0.3563 0.7012 0.7323 0.120 Uiso 1 1 calc R . .
H29E H 0.4081 0.6274 0.6948 0.120 Uiso 1 1 calc R . .
H29F H 0.3482 0.5465 0.7258 0.120 Uiso 1 1 calc R . .
C30B C 0.0219(8) 0.6992(15) 0.7095(5) 0.078(5) Uani 1 1 d . . .
C31B C -0.0328(5) 0.7719(11) 0.7404(3) 0.105(6) Uani 1 1 d G . .
C32B C -0.0349(7) 0.9104(11) 0.7404(4) 0.118(7) Uani 1 1 d G . .
H32B H 0.0019 0.9582 0.7227 0.142 Uiso 1 1 calc R . .
C33B C -0.0918(8) 0.9774(11) 0.7666(5) 0.156(9) Uani 1 1 d G . .
H33B H -0.0932 1.0701 0.7666 0.187 Uiso 1 1 calc R . .
C34B C -0.1468(7) 0.9060(16) 0.7930(4) 0.210(12) Uani 1 1 d G . .
H34B H -0.1849 0.9509 0.8105 0.253 Uiso 1 1 calc R . .
C35B C -0.1447(6) 0.7675(16) 0.7930(4) 0.186(10) Uani 1 1 d G . .
H35B H -0.1815 0.7197 0.8106 0.223 Uiso 1 1 calc R . .
C36B C -0.0877(7) 0.7004(11) 0.7668(4) 0.173(9) Uani 1 1 d G . .
H36B H -0.0864 0.6077 0.7668 0.208 Uiso 1 1 calc R . .
C37B C 0.4249(8) 0.9417(12) 0.6138(4) 0.076(5) Uani 1 1 d . . .
H37D H 0.3927 0.9643 0.5855 0.114 Uiso 1 1 calc R . .
H37E H 0.4709 0.8889 0.6054 0.114 Uiso 1 1 calc R . .
H37F H 0.4439 1.0219 0.6294 0.114 Uiso 1 1 calc R . .
C38B C 0.2842(5) 1.2501(11) 0.4176(3) 0.092(6) Uani 1 1 d G . .
C39B C 0.2443(7) 1.1884(12) 0.3787(4) 0.119(6) Uani 1 1 d G . .
H39B H 0.2259 1.1011 0.3813 0.142 Uiso 1 1 calc R . .
C40B C 0.2318(8) 1.2572(18) 0.3360(3) 0.251(15) Uani 1 1 d G . .
H40B H 0.2050 1.2159 0.3099 0.301 Uiso 1 1 calc R . .
C41B C 0.2591(10) 1.3877(19) 0.3321(4) 0.280(17) Uani 1 1 d G . .
H41B H 0.2508 1.4337 0.3035 0.336 Uiso 1 1 calc R . .
C42B C 0.2991(11) 1.4494(14) 0.3710(6) 0.354(19) Uani 1 1 d G . .
H42B H 0.3174 1.5367 0.3684 0.425 Uiso 1 1 calc R . .
C43B C 0.3116(8) 1.3806(12) 0.4137(4) 0.368(15) Uani 1 1 d G . .
H43B H 0.3383 1.4219 0.4398 0.442 Uiso 1 1 calc R . .
OW1 O 0.5582(10) 0.6835(17) 0.8851(6) 0.079(5) Uiso 0.50 1 d P . .
OW2 O -0.0629(9) 1.1688(17) 0.6138(6) 0.072(5) Uiso 0.50 1 d P . .
OW3 O 0.4467(12) -0.1759(19) 0.8321(7) 0.103(7) Uiso 0.50 1 d P . .
OW4 O 0.0609(14) 0.339(2) 0.6660(8) 0.129(8) Uiso 0.50 1 d P . .


_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
O1A C1A 1.384(11) . ?
O2A C3A 1.451(12) . ?
O2A C5A 1.460(14) . ?
O3A C4A 1.430(12) . ?
O4A C8A 1.362(12) . ?
O5A C12A 1.473(12) . ?
O6A C30A 1.371(14) . ?
O6A C13A 1.471(11) . ?
O7A C30A 1.221(16) . ?
O8A C17A 1.345(12) . ?
O8A C15A 1.447(11) . ?
O9A C17A 1.092(12) . ?
O10A C19A 1.263(16) . ?
O11A C20A 1.357(12) . ?
O12A C22A 1.269(13) . ?
O13A C22A 1.293(14) . ?
O13A C23A 1.493(13) . ?
N1A C22A 1.229(14) . ?
N1A C21A 1.429(16) . ?
C1A C7A 1.386(13) . ?
C1A C2A 1.499(15) . ?
C2A C3A 1.583(15) . ?
C3A C4A 1.499(14) . ?
C4A C6A 1.547(14) . ?
C4A C5A 1.549(15) . ?
C6A C13A 1.486(13) . ?
C6A C7A 1.664(14) . ?
C7A C8A 1.410(14) . ?
C7A C27A 1.615(15) . ?
C8A C9A 1.265(13) . ?
C9A C10A 1.390(14) . ?
C10A C16A 1.468(15) . ?
C10A C11A 1.582(15) . ?
C11A C12A 1.473(13) . ?
C11A C28A 1.555(14) . ?
C11A C29A 1.616(14) . ?
C12A C14A 1.486(14) . ?
C12A C13A 1.622(13) . ?
C14A C15A 1.400(13) . ?
C15A C16A 1.573(14) . ?
C16A C37A 1.487(15) . ?
C17A C18A 1.481(14) . ?
C18A C19A 1.755(18) . ?
C19A C20A 1.583(19) . ?
C20A C21A 1.517(15) . ?
C21A C38A 1.368(14) . ?
C23A C25A 1.354(19) . ?
C23A C26A 1.50(2) . ?
C23A C24A 1.475(18) . ?
C30A C31A 1.454(14) . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C35A C36A 1.3900 . ?
C38A C39A 1.3900 . ?
C38A C43A 1.3900 . ?
C39A C40A 1.3900 . ?
C40A C41A 1.3900 . ?
C41A C42A 1.3900 . ?
C42A C43A 1.3900 . ?
O1B C1B 1.378(14) . ?
O2B C3B 1.394(12) . ?
O2B C5B 1.479(14) . ?
O3B C4B 1.397(13) . ?
O4B C8B 1.075(12) . ?
O5B C12B 1.430(12) . ?
O6B C30B 1.326(15) . ?
O6B C13B 1.507(13) . ?
O7B C30B 1.203(16) . ?
O8B C17B 1.416(13) . ?
O8B C15B 1.405(13) . ?
O9B C17B 1.295(14) . ?
O10B C19B 1.148(11) . ?
O11B C20B 1.409(12) . ?
O12B C23B 1.483(14) . ?
O12B C22B 1.512(16) . ?
O13B C22B 1.060(18) . ?
N1B C22B 1.460(17) . ?
N1B C21B 1.500(15) . ?
C1B C2B 1.580(16) . ?
C1B C7B 1.792(16) . ?
C2B C3B 1.439(15) . ?
C3B C4B 1.603(16) . ?
C4B C5B 1.522(15) . ?
C4B C6B 1.591(15) . ?
C6B C7B 1.478(15) . ?
C6B C13B 1.664(15) . ?
C7B C27B 1.543(15) . ?
C7B C8B 1.658(15) . ?
C8B C9B 1.557(15) . ?
C9B C10B 1.316(14) . ?
C10B C16B 1.500(14) . ?
C10B C11B 1.559(15) . ?
C11B C28B 1.508(15) . ?
C11B C12B 1.471(16) . ?
C11B C29B 1.628(16) . ?
C12B C13B 1.422(15) . ?
C12B C14B 1.697(15) . ?
C14B C15B 1.736(15) . ?
C15B C16B 1.503(14) . ?
C16B C37B 1.574(15) . ?
C17B C18B 1.596(16) . ?
C18B C19B 1.273(13) . ?
C19B C20B 1.356(13) . ?
C20B C21B 1.577(15) . ?
C21B C38B 1.565(14) . ?
C23B C24B 1.45(2) . ?
C23B C26B 1.52(2) . ?
C23B C25B 1.65(2) . ?
C30B C31B 1.469(16) . ?
C31B C32B 1.3900 . ?
C31B C36B 1.3900 . ?
C32B C33B 1.3900 . ?
C33B C34B 1.3900 . ?
C34B C35B 1.3900 . ?
C35B C36B 1.3900 . ?
C38B C39B 1.3900 . ?
C38B C43B 1.3900 . ?
C39B C40B 1.3900 . ?
C40B C41B 1.3900 . ?
C41B C42B 1.3900 . ?
C42B C43B 1.3900 . ?

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
C3A O2A C5A 90.0(8) . . ?
C30A O6A C13A 125.8(9) . . ?
C17A O8A C15A 118.1(8) . . ?
C22A O13A C23A 125.9(10) . . ?
C22A N1A C21A 131.1(11) . . ?
O1A C1A C7A 110.4(10) . . ?
O1A C1A C2A 102.6(9) . . ?
C7A C1A C2A 124.4(10) . . ?
C1A C2A C3A 108.4(9) . . ?
O2A C3A C4A 93.8(8) . . ?
O2A C3A C2A 113.5(9) . . ?
C4A C3A C2A 122.9(10) . . ?
O3A C4A C3A 113.7(9) . . ?
O3A C4A C6A 104.4(8) . . ?
C3A C4A C6A 118.8(9) . . ?
O3A C4A C5A 111.2(9) . . ?
C3A C4A C5A 84.9(8) . . ?
C6A C4A C5A 123.5(9) . . ?
O2A C5A C4A 91.3(9) . . ?
C13A C6A C4A 111.3(9) . . ?
C13A C6A C7A 120.8(8) . . ?
C4A C6A C7A 113.3(9) . . ?
C1A C7A C8A 105.9(9) . . ?
C1A C7A C6A 107.7(8) . . ?
C8A C7A C6A 112.4(9) . . ?
C1A C7A C27A 110.1(10) . . ?
C8A C7A C27A 114.3(9) . . ?
C6A C7A C27A 106.2(8) . . ?
C9A C8A O4A 119.2(9) . . ?
C9A C8A C7A 120.4(10) . . ?
O4A C8A C7A 119.7(9) . . ?
C8A C9A C10A 137.1(11) . . ?
C9A C10A C16A 126.5(10) . . ?
C9A C10A C11A 122.8(9) . . ?
C16A C10A C11A 107.5(10) . . ?
C12A C11A C28A 112.4(9) . . ?
C12A C11A C10A 103.6(8) . . ?
C28A C11A C10A 113.2(8) . . ?
C12A C11A C29A 119.1(9) . . ?
C28A C11A C29A 104.9(9) . . ?
C10A C11A C29A 103.5(8) . . ?
C14A C12A O5A 109.2(8) . . ?
C14A C12A C11A 113.0(9) . . ?
O5A C12A C11A 108.0(8) . . ?
C14A C12A C13A 109.5(8) . . ?
O5A C12A C13A 99.6(7) . . ?
C11A C12A C13A 116.5(8) . . ?
O6A C13A C6A 112.5(8) . . ?
O6A C13A C12A 106.7(7) . . ?
C6A C13A C12A 120.5(8) . . ?
C15A C14A C12A 124.0(9) . . ?
C14A C15A O8A 113.7(9) . . ?
C14A C15A C16A 112.4(9) . . ?
O8A C15A C16A 101.1(8) . . ?
C10A C16A C37A 116.4(11) . . ?
C10A C16A C15A 107.9(10) . . ?
C37A C16A C15A 111.0(9) . . ?
O9A C17A O8A 124.6(11) . . ?
O9A C17A C18A 129.0(11) . . ?
O8A C17A C18A 105.4(9) . . ?
C17A C18A C19A 109.6(10) . . ?
O10A C19A C20A 123.9(13) . . ?
O10A C19A C18A 120.1(14) . . ?
C20A C19A C18A 113.3(10) . . ?
O11A C20A C21A 110.4(10) . . ?
O11A C20A C19A 106.2(9) . . ?
C21A C20A C19A 101.0(9) . . ?
C38A C21A N1A 113.9(10) . . ?
C38A C21A C20A 103.5(10) . . ?
N1A C21A C20A 112.7(10) . . ?
N1A C22A O13A 113.8(11) . . ?
N1A C22A O12A 126.1(13) . . ?
O13A C22A O12A 119.5(12) . . ?
C25A C23A O13A 106.6(11) . . ?
C25A C23A C26A 119.4(16) . . ?
O13A C23A C26A 110.3(12) . . ?
C25A C23A C24A 102.8(13) . . ?
O13A C23A C24A 109.3(10) . . ?
C26A C23A C24A 107.9(15) . . ?
O7A C30A O6A 117.9(12) . . ?
O7A C30A C31A 132.5(12) . . ?
O6A C30A C31A 109.6(11) . . ?
C32A C31A C36A 120.0 . . ?
C32A C31A C30A 116.1(8) . . ?
C36A C31A C30A 123.6(8) . . ?
C33A C32A C31A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C34A C35A C36A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C21A C38A C39A 120.8(9) . . ?
C21A C38A C43A 118.8(9) . . ?
C39A C38A C43A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C41A C40A C39A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C42A C43A C38A 120.0 . . ?
C3B O2B C5B 97.3(8) . . ?
C30B O6B C13B 118.4(10) . . ?
C17B O8B C15B 118.4(9) . . ?
C23B O12B C22B 115.2(10) . . ?
C22B N1B C21B 129.7(11) . . ?
O1B C1B C2B 113.3(10) . . ?
O1B C1B C7B 116.9(9) . . ?
C2B C1B C7B 104.3(10) . . ?
C3B C2B C1B 119.8(10) . . ?
O2B C3B C2B 113.1(10) . . ?
O2B C3B C4B 87.7(8) . . ?
C2B C3B C4B 119.5(10) . . ?
O3B C4B C5B 116.8(10) . . ?
O3B C4B C3B 111.3(10) . . ?
C5B C4B C3B 87.3(8) . . ?
O3B C4B C6B 104.2(9) . . ?
C5B C4B C6B 119.4(10) . . ?
C3B C4B C6B 117.8(9) . . ?
O2B C5B C4B 87.8(9) . . ?
C7B C6B C4B 113.5(9) . . ?
C7B C6B C13B 109.4(10) . . ?
C4B C6B C13B 111.8(9) . . ?
C6B C7B C27B 124.0(10) . . ?
C6B C7B C8B 114.5(9) . . ?
C27B C7B C8B 106.3(9) . . ?
C6B C7B C1B 105.7(9) . . ?
C27B C7B C1B 107.5(9) . . ?
C8B C7B C1B 94.6(7) . . ?
O4B C8B C9B 125.0(12) . . ?
O4B C8B C7B 118.4(11) . . ?
C9B C8B C7B 116.4(8) . . ?
C10B C9B C8B 126.3(11) . . ?
C9B C10B C16B 119.0(11) . . ?
C9B C10B C11B 120.6(10) . . ?
C16B C10B C11B 117.5(9) . . ?
C28B C11B C12B 111.0(10) . . ?
C28B C11B C10B 119.0(10) . . ?
C12B C11B C10B 111.2(9) . . ?
C28B C11B C29B 100.5(9) . . ?
C12B C11B C29B 112.2(10) . . ?
C10B C11B C29B 102.0(10) . . ?
C13B C12B O5B 102.2(9) . . ?
C13B C12B C11B 113.7(10) . . ?
O5B C12B C11B 108.4(9) . . ?
C13B C12B C14B 118.2(10) . . ?
O5B C12B C14B 102.3(8) . . ?
C11B C12B C14B 110.5(10) . . ?
C12B C13B O6B 105.9(9) . . ?
C12B C13B C6B 116.8(9) . . ?
O6B C13B C6B 101.0(9) . . ?
C12B C14B C15B 112.6(8) . . ?
O8B C15B C16B 112.0(10) . . ?
O8B C15B C14B 110.7(8) . . ?
C16B C15B C14B 113.7(9) . . ?
C15B C16B C10B 106.3(8) . . ?
C15B C16B C37B 106.9(9) . . ?
C10B C16B C37B 120.3(9) . . ?
O9B C17B O8B 126.2(11) . . ?
O9B C17B C18B 126.5(10) . . ?
O8B C17B C18B 106.4(10) . . ?
C19B C18B C17B 122.8(10) . . ?
O10B C19B C18B 112.0(10) . . ?
O10B C19B C20B 127.2(10) . . ?
C18B C19B C20B 120.7(10) . . ?
C19B C20B O11B 111.9(10) . . ?
C19B C20B C21B 115.7(9) . . ?
O11B C20B C21B 114.9(9) . . ?
N1B C21B C38B 115.3(10) . . ?
N1B C21B C20B 98.9(9) . . ?
C38B C21B C20B 119.0(9) . . ?
O13B C22B N1B 132.0(14) . . ?
O13B C22B O12B 127.3(14) . . ?
N1B C22B O12B 100.7(12) . . ?
C24B C23B O12B 115.3(14) . . ?
C24B C23B C26B 111.4(17) . . ?
O12B C23B C26B 109.0(12) . . ?
C24B C23B C25B 118.2(15) . . ?
O12B C23B C25B 97.2(11) . . ?
C26B C23B C25B 104.5(15) . . ?
O7B C30B O6B 120.3(14) . . ?
O7B C30B C31B 124.4(14) . . ?
O6B C30B C31B 115.2(12) . . ?
C32B C31B C36B 120.0 . . ?
C32B C31B C30B 120.7(9) . . ?
C36B C31B C30B 119.1(9) . . ?
C33B C32B C31B 120.0 . . ?
C32B C33B C34B 120.0 . . ?
C35B C34B C33B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C35B C36B C31B 120.0 . . ?
C39B C38B C43B 120.0 . . ?
C39B C38B C21B 120.3(8) . . ?
C43B C38B C21B 119.1(8) . . ?
C38B C39B C40B 120.0 . . ?
C41B C40B C39B 120.0 . . ?
C40B C41B C42B 120.0 . . ?
C43B C42B C41B 120.0 . . ?
C42B C43B C38B 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.091


