 
data_bg72f 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C30 H28 F3 N5 O8' 
_chemical_formula_weight          643.57 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0091 
 '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'   0.0311   0.0180 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'F'  'F'   0.0727   0.0534 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            monoclinic 
_symmetry_space_group_name_H-M    P21/c
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
 
_cell_length_a                    8.568(3) 
_cell_length_b                    36.381(7) 
_cell_length_c                    9.457(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  98.27(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      2917(2) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     163(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             yellow
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.15 
_exptl_crystal_size_min           0.15 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.465 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1336 
_exptl_absorpt_coefficient_mu     1.029 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.8206 
_exptl_absorpt_correction_T_max   0.8609 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       163(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'micro-focus rotating anode' 
_diffrn_radiation_monochromator   'Confocal'
_diffrn_measurement_device_type   'Rigaku RAXIS Rapid' 
_diffrn_measurement_method        ω-scans
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             33260 
_diffrn_reflns_av_R_equivalents   0.0299 
_diffrn_reflns_av_sigmaI/netI     0.0203 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -44 
_diffrn_reflns_limit_k_max        44 
_diffrn_reflns_limit_l_min        -9 
_diffrn_reflns_limit_l_max        8 
_diffrn_reflns_theta_min          4.86 
_diffrn_reflns_theta_max          72.49 
_reflns_number_total              5117 
_reflns_number_gt                 4949 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'CrystalClear' 
_computing_cell_refinement        'CrystalClear'
_computing_data_reduction         'CrystalClear'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.1034P)²+2.1922P] 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      SHELXL 
_refine_ls_extinction_coef        0.00000(14) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          5117 
_refine_ls_number_parameters      446 
_refine_ls_number_restraints      3 
_refine_ls_R_factor_all           0.0609 
_refine_ls_R_factor_gt            0.0573 
_refine_ls_wR_factor_ref          0.1926 
_refine_ls_wR_factor_gt           0.1814 
_refine_ls_goodness_of_fit_ref    1.124 
_refine_ls_restrained_S_all       1.125 
_refine_ls_shift/su_max           0.971 
_refine_ls_shift/su_mean          0.005 
 
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 -0.0615(3) 0.08409(7) -0.6662(3) 0.0365(6) Uani 1 1 d . . . 
C2 C -0.1511(3) 0.07842(8) -0.7953(3) 0.0435(7) Uani 1 1 d . . . 
H2 H -0.2269 0.0962 -0.8335 0.052 Uiso 1 1 calc R . . 
C3 C -0.1308(4) 0.04616(8) -0.8712(3) 0.0469(7) Uani 1 1 d . . . 
H3 H -0.1943 0.0418 -0.9606 0.056 Uiso 1 1 calc R . . 
C4 C -0.0199(3) 0.02087(7) -0.8174(3) 0.0407(6) Uani 1 1 d . . . 
H4 H -0.0037 -0.0004 -0.8716 0.049 Uiso 1 1 calc R . . 
C5 C 0.0702(3) 0.02614(7) -0.6823(3) 0.0354(6) Uani 1 1 d . . . 
C6 C 0.0493(3) 0.05788(6) -0.5995(3) 0.0327(6) Uani 1 1 d . . . 
N7 N -0.0782(3) 0.11944(6) -0.5943(3) 0.0398(5) Uani 1 1 d . . . 
O8 O -0.2110(3) 0.12984(6) -0.5835(3) 0.0540(6) Uani 1 1 d . . . 
O9 O 0.0421(3) 0.13678(5) -0.5540(3) 0.0588(6) Uani 1 1 d . . . 
C10 C 0.1825(3) -0.00038(6) -0.6197(3) 0.0339(6) Uani 1 1 d . . . 
C11 C 0.2551(3) 0.00504(6) -0.4831(3) 0.0358(6) Uani 1 1 d . . . 
H11 H 0.3296 -0.0123 -0.4390 0.043 Uiso 1 1 calc R . . 
C12 C 0.2179(3) 0.03675(6) -0.4082(3) 0.0331(6) Uani 1 1 d . . . 
N13 N 0.1203(2) 0.06299(5) -0.4628(2) 0.0324(5) Uani 1 1 d . . . 
O14 O 0.2056(2) -0.02939(5) -0.7029(2) 0.0380(5) Uani 1 1 d . . . 
C15 C 0.3155(3) -0.05717(7) -0.6411(3) 0.0365(6) Uani 1 1 d . . . 
H15A H 0.2767 -0.0686 -0.5578 0.044 Uiso 1 1 calc R . . 
H15B H 0.4195 -0.0459 -0.6081 0.044 Uiso 1 1 calc R . . 
C16 C 0.3312(3) -0.08594(7) -0.7536(3) 0.0371(6) Uani 1 1 d . . . 
H16 H 0.3732 -0.0738 -0.8352 0.045 Uiso 1 1 calc R . . 
C17 C 0.1722(3) -0.10346(7) -0.8098(3) 0.0450(7) Uani 1 1 d . . . 
H17A H 0.1866 -0.1219 -0.8824 0.067 Uiso 1 1 calc R . . 
H17B H 0.0991 -0.0844 -0.8523 0.067 Uiso 1 1 calc R . . 
H17C H 0.1290 -0.1153 -0.7308 0.067 Uiso 1 1 calc R . . 
C18 C 0.4503(4) -0.11482(7) -0.6890(3) 0.0443(7) Uani 1 1 d . . . 
H18A H 0.4620 -0.1337 -0.7607 0.067 Uiso 1 1 calc R . . 
H18B H 0.4127 -0.1263 -0.6063 0.067 Uiso 1 1 calc R . . 
H18C H 0.5524 -0.1030 -0.6585 0.067 Uiso 1 1 calc R . . 
C19 C 0.2954(3) 0.03965(6) -0.2550(3) 0.0323(6) Uani 1 1 d . . . 
O20 O 0.3934(2) 0.01692(5) -0.2064(2) 0.0420(5) Uani 1 1 d . . . 
N21 N 0.2477(2) 0.06839(5) -0.1804(2) 0.0336(5) Uani 1 1 d . . . 
H21 H 0.1775 0.0834 -0.2266 0.040 Uiso 1 1 calc R . . 
C22 C 0.3002(3) 0.07640(6) -0.0361(3) 0.0319(6) Uani 1 1 d . . . 
C23 C 0.3759(3) 0.05155(7) 0.0609(3) 0.0367(6) Uani 1 1 d . . . 
H23 H 0.3970 0.0274 0.0306 0.044 Uiso 1 1 calc R . . 
C24 C 0.4216(3) 0.06174(7) 0.2034(3) 0.0389(6) Uani 1 1 d . . . 
H24 H 0.4743 0.0442 0.2679 0.047 Uiso 1 1 calc R . . 
C25 C 0.3929(3) 0.09615(7) 0.2532(3) 0.0363(6) Uani 1 1 d . . . 
H25 H 0.4246 0.1024 0.3506 0.044 Uiso 1 1 calc R . . 
C26 C 0.3152(3) 0.12220(6) 0.1564(3) 0.0314(6) Uani 1 1 d . . . 
C27 C 0.2682(3) 0.11279(6) 0.0110(3) 0.0306(5) Uani 1 1 d . . . 
C28 C 0.2812(3) 0.15864(6) 0.1985(3) 0.0333(6) Uani 1 1 d . . . 
C29 C 0.2044(3) 0.18214(6) 0.0994(3) 0.0353(6) Uani 1 1 d . . . 
H29 H 0.1784 0.2064 0.1255 0.042 Uiso 1 1 calc R . . 
C30 C 0.1647(3) 0.16973(6) -0.0416(3) 0.0334(6) Uani 1 1 d . . . 
N31 N 0.1940(2) 0.13655(5) -0.0893(2) 0.0321(5) Uani 1 1 d . . . 
C32 C 0.0863(3) 0.19722(6) -0.1476(3) 0.0352(6) Uani 1 1 d . . . 
O33 O 0.0754(3) 0.22938(5) -0.1182(2) 0.0544(6) Uani 1 1 d . . . 
O34 O 0.0283(2) 0.18304(5) -0.2723(2) 0.0387(5) Uani 1 1 d . . . 
C35 C -0.0556(3) 0.20862(7) -0.3732(3) 0.0412(7) Uani 1 1 d . . . 
H35A H -0.0948 0.1957 -0.4621 0.062 Uiso 1 1 calc R . . 
H35B H 0.0160 0.2284 -0.3932 0.062 Uiso 1 1 calc R . . 
H35C H -0.1446 0.2191 -0.3327 0.062 Uiso 1 1 calc R . . 
O36 O 0.3302(2) 0.16690(5) 0.3363(2) 0.0369(4) Uani 1 1 d . . . 
C37 C 0.2796(3) 0.20184(7) 0.3880(3) 0.0373(6) Uani 1 1 d . . . 
H37A H 0.1631 0.2029 0.3783 0.045 Uiso 1 1 calc R . . 
H37B H 0.3166 0.2223 0.3326 0.045 Uiso 1 1 calc R . . 
C38 C 0.3503(3) 0.20462(7) 0.5422(3) 0.0373(6) Uani 1 1 d . . . 
H38A H 0.3214 0.1824 0.5933 0.045 Uiso 1 1 calc R . . 
H38B H 0.3049 0.2262 0.5852 0.045 Uiso 1 1 calc R . . 
C39 C 0.5294(3) 0.20828(6) 0.5630(3) 0.0354(6) Uani 1 1 d . . . 
H39A H 0.5707 0.2046 0.6653 0.042 Uiso 1 1 calc R . . 
H39B H 0.5739 0.1887 0.5080 0.042 Uiso 1 1 calc R . . 
N40 N 0.5826(3) 0.24396(6) 0.5175(2) 0.0340(5) Uani 1 1 d . . . 
H40 H 0.5947 0.2471 0.4274 0.041 Uiso 1 1 calc R . . 
C41 C 0.6130(3) 0.27150(7) 0.6076(3) 0.0341(6) Uani 1 1 d . A . 
O42 O 0.5972(3) 0.27187(5) 0.7331(2) 0.0497(5) Uani 1 1 d . . . 
C43 C 0.6825(4) 0.30622(7) 0.5471(3) 0.0428(7) Uani 1 1 d . . . 
F44 F 0.7128(6) 0.30315(14) 0.4143(5) 0.0644(17) Uani 0.777(10) 1 d PD A 1 
F45 F 0.5980(4) 0.33527(8) 0.5583(6) 0.081(2) Uani 0.805(11) 1 d PD A 1 
F46 F 0.8252(3) 0.31375(11) 0.6228(4) 0.0666(14) Uani 0.757(11) 1 d PD A 1 
F44' F 0.775(3) 0.3005(6) 0.471(4) 0.121(13) Uani 0.20 1 d PD A 2 
F45' F 0.5441(17) 0.3171(4) 0.4395(18) 0.096(5) Uani 0.20 1 d PD A 2 
F46' F 0.694(5) 0.3303(5) 0.6278(18) 0.143(13) Uani 0.20 1 d PD A 2 
 
 
_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 1.361(4) . ? 
C1 C6 1.427(3) . ? 
C1 N7 1.471(3) . ? 
C2 C3 1.400(4) . ? 
C3 C4 1.367(4) . ? 
C4 C5 1.408(4) . ? 
C5 C6 1.421(4) . ? 
C5 C10 1.429(3) . ? 
C6 N13 1.360(3) . ? 
N7 O8 1.218(3) . ? 
N7 O9 1.222(3) . ? 
C10 O14 1.348(3) . ? 
C10 C11 1.365(4) . ? 
C11 C12 1.414(3) . ? 
C12 N13 1.324(3) . ? 
C12 C19 1.508(4) . ? 
O14 C15 1.446(3) . ? 
C15 C16 1.512(4) . ? 
C16 C18 1.529(4) . ? 
C16 C17 1.529(4) . ? 
C19 O20 1.221(3) . ? 
C19 N21 1.357(3) . ? 
N21 C22 1.404(3) . ? 
C22 C23 1.381(4) . ? 
C22 C27 1.436(3) . ? 
C23 C24 1.398(4) . ? 
C24 C25 1.372(4) . ? 
C25 C26 1.415(3) . ? 
C26 C27 1.418(4) . ? 
C26 C28 1.427(3) . ? 
C27 N31 1.371(3) . ? 
C28 O36 1.344(3) . ? 
C28 C29 1.366(4) . ? 
C29 C30 1.403(4) . ? 
C30 N31 1.325(3) . ? 
C30 C32 1.504(3) . ? 
C32 O33 1.209(3) . ? 
C32 O34 1.317(3) . ? 
O34 C35 1.448(3) . ? 
O36 C37 1.450(3) . ? 
C37 C38 1.500(4) . ? 
C38 C39 1.525(4) . ? 
C39 N40 1.461(3) . ? 
N40 C41 1.317(3) . ? 
C41 O42 1.214(4) . ? 
C41 C43 1.541(4) . ? 
C43 F44' 1.164(19) . ? 
C43 F46' 1.157(12) . ? 
C43 F45 1.294(4) . ? 
C43 F44 1.323(6) . ? 
C43 F46 1.353(4) . ? 
C43 F45' 1.500(13) . ? 
 
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 C6 123.3(2) . . ? 
C2 C1 N7 117.9(2) . . ? 
C6 C1 N7 118.8(2) . . ? 
C1 C2 C3 119.4(3) . . ? 
C4 C3 C2 120.3(3) . . ? 
C3 C4 C5 120.5(3) . . ? 
C4 C5 C6 121.0(2) . . ? 
C4 C5 C10 122.2(2) . . ? 
C6 C5 C10 116.8(2) . . ? 
N13 C6 C5 124.1(2) . . ? 
N13 C6 C1 120.5(2) . . ? 
C5 C6 C1 115.3(2) . . ? 
O8 N7 O9 124.8(2) . . ? 
O8 N7 C1 117.7(2) . . ? 
O9 N7 C1 117.5(2) . . ? 
O14 C10 C11 125.5(2) . . ? 
O14 C10 C5 115.7(2) . . ? 
C11 C10 C5 118.8(2) . . ? 
C10 C11 C12 119.2(2) . . ? 
N13 C12 C11 124.6(2) . . ? 
N13 C12 C19 119.4(2) . . ? 
C11 C12 C19 116.0(2) . . ? 
C12 N13 C6 116.3(2) . . ? 
C10 O14 C15 116.9(2) . . ? 
O14 C15 C16 108.5(2) . . ? 
C15 C16 C18 108.4(2) . . ? 
C15 C16 C17 111.6(2) . . ? 
C18 C16 C17 111.3(2) . . ? 
O20 C19 N21 124.6(2) . . ? 
O20 C19 C12 119.9(2) . . ? 
N21 C19 C12 115.4(2) . . ? 
C19 N21 C22 126.0(2) . . ? 
C23 C22 N21 124.3(2) . . ? 
C23 C22 C27 119.3(2) . . ? 
N21 C22 C27 116.4(2) . . ? 
C22 C23 C24 120.4(2) . . ? 
C25 C24 C23 122.2(2) . . ? 
C24 C25 C26 118.7(2) . . ? 
C25 C26 C27 120.5(2) . . ? 
C25 C26 C28 122.5(2) . . ? 
C27 C26 C28 117.0(2) . . ? 
N31 C27 C26 123.9(2) . . ? 
N31 C27 C22 117.2(2) . . ? 
C26 C27 C22 118.9(2) . . ? 
O36 C28 C29 125.3(2) . . ? 
O36 C28 C26 115.5(2) . . ? 
C29 C28 C26 119.2(2) . . ? 
C28 C29 C30 118.5(2) . . ? 
N31 C30 C29 125.8(2) . . ? 
N31 C30 C32 117.9(2) . . ? 
C29 C30 C32 116.3(2) . . ? 
C30 N31 C27 115.5(2) . . ? 
O33 C32 O34 123.6(2) . . ? 
O33 C32 C30 122.1(2) . . ? 
O34 C32 C30 114.3(2) . . ? 
C32 O34 C35 115.22(19) . . ? 
C28 O36 C37 117.11(19) . . ? 
O36 C37 C38 106.7(2) . . ? 
C37 C38 C39 112.9(2) . . ? 
N40 C39 C38 113.0(2) . . ? 
C41 N40 C39 121.8(2) . . ? 
O42 C41 N40 127.0(3) . . ? 
O42 C41 C43 117.2(2) . . ? 
N40 C41 C43 115.7(3) . . ? 
F44' C43 F46' 123(2) . . ? 
F44' C43 F45 129.5(12) . . ? 
F46' C43 F45 47(2) . . ? 
F44' C43 F44 32.2(16) . . ? 
F46' C43 F44 132.9(8) . . ? 
F45 C43 F44 109.6(4) . . ? 
F44' C43 F46 73.7(17) . . ? 
F46' C43 F46 61(2) . . ? 
F45 C43 F46 105.4(3) . . ? 
F44 C43 F46 103.5(3) . . ? 
F44' C43 F45' 99.8(17) . . ? 
F46' C43 F45' 103(2) . . ? 
F45 C43 F45' 56.1(7) . . ? 
F44 C43 F45' 67.9(8) . . ? 
F46 C43 F45' 150.6(5) . . ? 
F44' C43 C41 114.7(11) . . ? 
F46' C43 C41 112.1(8) . . ? 
F45 C43 C41 112.9(3) . . ? 
F44 C43 C41 115.0(3) . . ? 
F46 C43 C41 109.7(3) . . ? 
F45' C43 C41 99.2(5) . . ? 
 
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 C3 -2.9(4) . . . . ? 
N7 C1 C2 C3 175.8(3) . . . . ? 
C1 C2 C3 C4 -1.1(5) . . . . ? 
C2 C3 C4 C5 2.8(5) . . . . ? 
C3 C4 C5 C6 -0.5(4) . . . . ? 
C3 C4 C5 C10 177.3(3) . . . . ? 
C4 C5 C6 N13 173.1(2) . . . . ? 
C10 C5 C6 N13 -4.9(4) . . . . ? 
C4 C5 C6 C1 -3.2(4) . . . . ? 
C10 C5 C6 C1 178.9(2) . . . . ? 
C2 C1 C6 N13 -171.4(3) . . . . ? 
N7 C1 C6 N13 9.9(4) . . . . ? 
C2 C1 C6 C5 5.0(4) . . . . ? 
N7 C1 C6 C5 -173.7(2) . . . . ? 
C2 C1 N7 O8 49.5(4) . . . . ? 
C6 C1 N7 O8 -131.7(3) . . . . ? 
C2 C1 N7 O9 -128.2(3) . . . . ? 
C6 C1 N7 O9 50.6(3) . . . . ? 
C4 C5 C10 O14 5.0(4) . . . . ? 
C6 C5 C10 O14 -177.0(2) . . . . ? 
C4 C5 C10 C11 -174.1(3) . . . . ? 
C6 C5 C10 C11 3.9(4) . . . . ? 
O14 C10 C11 C12 -179.4(2) . . . . ? 
C5 C10 C11 C12 -0.4(4) . . . . ? 
C10 C11 C12 N13 -2.7(4) . . . . ? 
C10 C11 C12 C19 176.5(2) . . . . ? 
C11 C12 N13 C6 1.9(4) . . . . ? 
C19 C12 N13 C6 -177.2(2) . . . . ? 
C5 C6 N13 C12 2.1(4) . . . . ? 
C1 C6 N13 C12 178.1(2) . . . . ? 
C11 C10 O14 C15 0.6(4) . . . . ? 
C5 C10 O14 C15 -178.4(2) . . . . ? 
C10 O14 C15 C16 -176.9(2) . . . . ? 
O14 C15 C16 C18 178.7(2) . . . . ? 
O14 C15 C16 C17 -58.3(3) . . . . ? 
N13 C12 C19 O20 -175.2(2) . . . . ? 
C11 C12 C19 O20 5.6(3) . . . . ? 
N13 C12 C19 N21 5.1(3) . . . . ? 
C11 C12 C19 N21 -174.1(2) . . . . ? 
O20 C19 N21 C22 -1.1(4) . . . . ? 
C12 C19 N21 C22 178.7(2) . . . . ? 
C19 N21 C22 C23 -17.7(4) . . . . ? 
C19 N21 C22 C27 163.7(2) . . . . ? 
N21 C22 C23 C24 -178.8(2) . . . . ? 
C27 C22 C23 C24 -0.3(4) . . . . ? 
C22 C23 C24 C25 0.5(4) . . . . ? 
C23 C24 C25 C26 -0.4(4) . . . . ? 
C24 C25 C26 C27 0.0(4) . . . . ? 
C24 C25 C26 C28 -179.7(2) . . . . ? 
C25 C26 C27 N31 -179.3(2) . . . . ? 
C28 C26 C27 N31 0.4(4) . . . . ? 
C25 C26 C27 C22 0.2(4) . . . . ? 
C28 C26 C27 C22 180.0(2) . . . . ? 
C23 C22 C27 N31 179.5(2) . . . . ? 
N21 C22 C27 N31 -1.9(3) . . . . ? 
C23 C22 C27 C26 -0.1(4) . . . . ? 
N21 C22 C27 C26 178.6(2) . . . . ? 
C25 C26 C28 O36 1.0(4) . . . . ? 
C27 C26 C28 O36 -178.7(2) . . . . ? 
C25 C26 C28 C29 -179.3(2) . . . . ? 
C27 C26 C28 C29 0.9(4) . . . . ? 
O36 C28 C29 C30 178.2(2) . . . . ? 
C26 C28 C29 C30 -1.4(4) . . . . ? 
C28 C29 C30 N31 0.5(4) . . . . ? 
C28 C29 C30 C32 -177.5(2) . . . . ? 
C29 C30 N31 C27 0.8(4) . . . . ? 
C32 C30 N31 C27 178.9(2) . . . . ? 
C26 C27 N31 C30 -1.3(3) . . . . ? 
C22 C27 N31 C30 179.2(2) . . . . ? 
N31 C30 C32 O33 -169.3(3) . . . . ? 
C29 C30 C32 O33 8.9(4) . . . . ? 
N31 C30 C32 O34 12.2(3) . . . . ? 
C29 C30 C32 O34 -169.6(2) . . . . ? 
O33 C32 O34 C35 -1.8(4) . . . . ? 
C30 C32 O34 C35 176.7(2) . . . . ? 
C29 C28 O36 C37 8.4(4) . . . . ? 
C26 C28 O36 C37 -171.9(2) . . . . ? 
C28 O36 C37 C38 -179.4(2) . . . . ? 
O36 C37 C38 C39 67.6(3) . . . . ? 
C37 C38 C39 N40 70.8(3) . . . . ? 
C38 C39 N40 C41 93.4(3) . . . . ? 
C39 N40 C41 O42 -2.6(4) . . . . ? 
C39 N40 C41 C43 174.6(2) . . . . ? 
O42 C41 C43 F44' 137.7(19) . . . . ? 
N40 C41 C43 F44' -39.9(19) . . . . ? 
O42 C41 C43 F46' -8(2) . . . . ? 
N40 C41 C43 F46' 174(2) . . . . ? 
O42 C41 C43 F45 -60.0(4) . . . . ? 
N40 C41 C43 F45 122.4(4) . . . . ? 
O42 C41 C43 F44 173.2(3) . . . . ? 
N40 C41 C43 F44 -4.3(4) . . . . ? 
O42 C41 C43 F46 57.1(4) . . . . ? 
N40 C41 C43 F46 -120.4(3) . . . . ? 
O42 C41 C43 F45' -117.0(9) . . . . ? 
N40 C41 C43 F45' 65.4(9) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.883 
_diffrn_reflns_theta_full              72.49 
_diffrn_measured_fraction_theta_full   0.883 
_refine_diff_density_max    0.323 
_refine_diff_density_min   -0.330 
_refine_diff_density_rms    0.064 
