 
data_dat27

# C2 R,C3 S, C4 R 
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C25 H22 F N O3'
_chemical_formula_sum             'C25 H22 F N O3' 
_chemical_formula_weight          403.43

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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            4
_space_group_name_H-M_alt         'P 21'
_space_group_name_Hall            'P 2yb'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'
 
_cell_length_a                    9.9574(7)
_cell_length_b                    8.8817(7)
_cell_length_c                    10.7882(9)
_cell_angle_alpha                 90
_cell_angle_beta                  90.883(7)
_cell_angle_gamma                 90
_cell_volume                      953.99(13)
_cell_formula_units_Z             2
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used   10443
_cell_measurement_theta_min     2.0580
_cell_measurement_theta_max     27.7530
_exptl_crystal_description        needle
_exptl_crystal_colour             colourless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.404          
_exptl_crystal_F_000              424
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.560
_exptl_crystal_size_mid           0.060
_exptl_crystal_size_min           0.030
_exptl_absorpt_coefficient_mu     0.098
_shelx_estimated_absorpt_T_min    0.947
_shelx_estimated_absorpt_T_max    0.997
_exptl_absorpt_correction_T_min                   0.69953
_exptl_absorpt_correction_T_max                   1.00000
_exptl_absorpt_correction_type            multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
#_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?
_diffrn_measurement_device_type       'Rigaku AFC12 (Right)'
_diffrn_measurement_method        ω
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             12291
_diffrn_reflns_av_unetI/netI      0.0247
_diffrn_reflns_av_R_equivalents   0.0258
_diffrn_reflns_limit_h_min        -12
_diffrn_reflns_limit_h_max        12
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -13
_diffrn_reflns_limit_l_max        14
_diffrn_reflns_theta_min          2.763
_diffrn_reflns_theta_max          27.470
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.998
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.998
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.931
_diffrn_reflns_point_group_measured_fraction_full  0.954
_reflns_number_total              4067
_reflns_number_gt                 3901
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.753
_reflns_Friedel_fraction_max      0.855
_reflns_Friedel_fraction_full     0.903
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0496P)²+0.1878P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
#_refine_ls_abs_structure_details
#;
# Flack x determined using 1592 quotients [(I+)-(I-)]/[(I+)+(I-)]
# (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
#;
#_refine_ls_abs_structure_Flack    -0.3(4)
_chemical_absolute_configuration  syn
_refine_ls_number_reflns          4067
_refine_ls_number_parameters      275
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0351
_refine_ls_R_factor_gt            0.0331
_refine_ls_wR_factor_ref          0.0859
_refine_ls_wR_factor_gt           0.0848
_refine_ls_goodness_of_fit_ref    1.045
_refine_ls_restrained_S_all       1.045
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1 C 0.2397(2) 0.3378(2) 0.52305(18) 0.0185(4) Uani 1 1 d . . . . .
C2 C 0.34100(19) 0.4525(2) 0.47831(19) 0.0173(4) Uani 1 1 d . . . . .
H2 H 0.4175 0.4018 0.4362 0.021 Uiso 1 1 calc R U . . .
C3 C 0.3915(2) 0.5470(3) 0.58886(19) 0.0210(4) Uani 1 1 d . . . . .
H3 H 0.4900 0.5658 0.5808 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3161(2) 0.6945(3) 0.57605(19) 0.0211(4) Uani 1 1 d . . . . .
H4 H 0.3677 0.7776 0.6174 0.025 Uiso 1 1 calc R U . . .
C5 C 0.3201(2) 0.7120(2) 0.43642(19) 0.0197(4) Uani 1 1 d . . . . .
H5A H 0.2576 0.7914 0.4068 0.024 Uiso 1 1 calc R U . . .
H5B H 0.4119 0.7351 0.4080 0.024 Uiso 1 1 calc R U . . .
C6 C 0.2042(3) 0.0834(3) 0.5685(2) 0.0287(5) Uani 1 1 d . . . . .
H6A H 0.2512 -0.0135 0.5665 0.043 Uiso 1 1 calc R U . . .
H6B H 0.1242 0.0787 0.5146 0.043 Uiso 1 1 calc R U . . .
H6C H 0.1774 0.1054 0.6536 0.043 Uiso 1 1 calc R U . . .
C7 C 0.28280(19) 0.5267(2) 0.26267(18) 0.0162(4) Uani 1 1 d . . . . .
C8 C 0.18224(19) 0.6196(2) 0.18788(19) 0.0167(4) Uani 1 1 d . . . . .
C9 C 0.07460(19) 0.6916(2) 0.24143(19) 0.0186(4) Uani 1 1 d . . . . .
H9 H 0.0634 0.6872 0.3286 0.022 Uiso 1 1 calc R U . . .
C10 C -0.0172(2) 0.7703(2) 0.1681(2) 0.0205(4) Uani 1 1 d . . . . .
H10 H -0.0897 0.8217 0.2055 0.025 Uiso 1 1 calc R U . . .
C11 C -0.0034(2) 0.7742(3) 0.0414(2) 0.0219(4) Uani 1 1 d . . . . .
H11 H -0.0667 0.8276 -0.0087 0.026 Uiso 1 1 calc R U . . .
C12 C 0.10235(19) 0.7002(3) -0.01262(19) 0.0213(4) Uani 1 1 d . . . . .
H12 H 0.1114 0.7018 -0.1001 0.026 Uiso 1 1 calc R U . . .
C13 C 0.19505(19) 0.6241(2) 0.05988(19) 0.0185(4) Uani 1 1 d . . . . .
H13 H 0.2682 0.5743 0.0221 0.022 Uiso 1 1 calc R U . . .
C14 C 0.42502(18) 0.5366(2) 0.21068(18) 0.0175(4) Uani 1 1 d . . . . .
C15 C 0.5020(2) 0.6633(2) 0.18992(19) 0.0195(4) Uani 1 1 d . . . . .
H15 H 0.4683 0.7608 0.2079 0.023 Uiso 1 1 calc R U . . .
C16 C 0.6303(2) 0.6449(3) 0.1421(2) 0.0233(5) Uani 1 1 d . . . . .
H16 H 0.6849 0.7308 0.1283 0.028 Uiso 1 1 calc R U . . .
C17 C 0.6789(2) 0.5032(3) 0.1145(2) 0.0243(5) Uani 1 1 d . . . . .
H17 H 0.7671 0.4927 0.0833 0.029 Uiso 1 1 calc R U . . .
C18 C 0.6007(2) 0.3772(3) 0.1316(2) 0.0223(4) Uani 1 1 d . . . . .
H18 H 0.6338 0.2801 0.1115 0.027 Uiso 1 1 calc R U . . .
C19 C 0.4724(2) 0.3948(2) 0.17891(19) 0.0185(4) Uani 1 1 d . . . . .
C20 C 0.3659(2) 0.2847(2) 0.19982(18) 0.0184(4) Uani 1 1 d . . . . .
C21 C 0.3618(2) 0.1311(3) 0.17844(19) 0.0213(4) Uani 1 1 d . . . . .
H21 H 0.4379 0.0798 0.1474 0.026 Uiso 1 1 calc R U . . .
C22 C 0.2441(2) 0.0537(3) 0.2033(2) 0.0227(4) Uani 1 1 d . . . . .
H22 H 0.2399 -0.0519 0.1897 0.027 Uiso 1 1 calc R U . . .
C23 C 0.1327(2) 0.1289(3) 0.2476(2) 0.0211(4) Uani 1 1 d . . . . .
H23 H 0.0531 0.0739 0.2639 0.025 Uiso 1 1 calc R U . . .
C24 C 0.1356(2) 0.2828(2) 0.26866(19) 0.0189(4) Uani 1 1 d . . . . .
H24 H 0.0590 0.3343 0.2985 0.023 Uiso 1 1 calc R U . . .
C25 C 0.2532(2) 0.3589(2) 0.24498(18) 0.0167(4) Uani 1 1 d . . . . .
N1 N 0.27630(16) 0.56216(19) 0.39591(16) 0.0165(3) Uani 1 1 d . . . . .
O1 O 0.29244(14) 0.20062(18) 0.52557(14) 0.0226(3) Uani 1 1 d . . . . .
O2 O 0.12833(14) 0.36876(18) 0.55588(14) 0.0220(3) Uani 1 1 d . . . . .
O3 O 0.18455(15) 0.6875(2) 0.62232(15) 0.0260(3) Uani 1 1 d . . . . .
H1O H 0.144(3) 0.622(4) 0.588(3) 0.031 Uiso 1 1 d . U . . .
F1 F 0.36778(14) 0.47591(17) 0.70018(13) 0.0316(3) Uani 1 1 d . . . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
C1 O2 1.201(2) . ?
C1 O1 1.327(3) . ?
C1 C2 1.518(3) . ?
C2 N1 1.461(3) . ?
C2 C3 1.537(3) . ?
C2 H2 1.0000 . ?
C3 F1 1.381(2) . ?
C3 C4 1.515(3) . ?
C3 H3 1.0000 . ?
C4 O3 1.411(2) . ?
C4 C5 1.515(3) . ?
C4 H4 1.0000 . ?
C5 N1 1.465(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 O1 1.443(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N1 1.474(2) . ?
C7 C8 1.520(3) . ?
C7 C25 1.530(3) . ?
C7 C14 1.534(3) . ?
C8 C9 1.382(3) . ?
C8 C13 1.389(3) . ?
C9 C10 1.388(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.382(3) . ?
C14 C19 1.390(3) . ?
C15 C16 1.394(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.463(3) . ?
C20 C21 1.384(3) . ?
C20 C25 1.395(3) . ?
C21 C22 1.388(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(3) . ?
C24 H24 0.9500 . ?
O3 H1O 0.80(3) . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O2 C1 O1 124.8(2) . . ?
O2 C1 C2 124.15(19) . . ?
O1 C1 C2 110.97(16) . . ?
N1 C2 C1 110.59(16) . . ?
N1 C2 C3 104.14(17) . . ?
C1 C2 C3 109.34(16) . . ?
N1 C2 H2 110.9 . . ?
C1 C2 H2 110.9 . . ?
C3 C2 H2 110.9 . . ?
F1 C3 C4 112.56(17) . . ?
F1 C3 C2 111.51(18) . . ?
C4 C3 C2 104.21(16) . . ?
F1 C3 H3 109.5 . . ?
C4 C3 H3 109.5 . . ?
C2 C3 H3 109.5 . . ?
O3 C4 C3 113.05(18) . . ?
O3 C4 C5 113.25(16) . . ?
C3 C4 C5 99.15(17) . . ?
O3 C4 H4 110.3 . . ?
C3 C4 H4 110.3 . . ?
C5 C4 H4 110.3 . . ?
N1 C5 C4 101.01(16) . . ?
N1 C5 H5A 111.6 . . ?
C4 C5 H5A 111.6 . . ?
N1 C5 H5B 111.6 . . ?
C4 C5 H5B 111.6 . . ?
H5A C5 H5B 109.4 . . ?
O1 C6 H6A 109.5 . . ?
O1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C8 111.29(16) . . ?
N1 C7 C25 108.57(16) . . ?
C8 C7 C25 109.80(16) . . ?
N1 C7 C14 113.51(15) . . ?
C8 C7 C14 112.28(16) . . ?
C25 C7 C14 100.80(16) . . ?
C9 C8 C13 119.07(19) . . ?
C9 C8 C7 122.56(18) . . ?
C13 C8 C7 118.24(18) . . ?
C8 C9 C10 120.15(19) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.73(19) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.25(19) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 120.48(19) . . ?
C12 C13 H13 119.8 . . ?
C8 C13 H13 119.8 . . ?
C15 C14 C19 120.44(18) . . ?
C15 C14 C7 128.61(19) . . ?
C19 C14 C7 110.90(18) . . ?
C14 C15 C16 118.6(2) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 120.8(2) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 120.67(19) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 118.8(2) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C14 C19 C18 120.6(2) . . ?
C14 C19 C20 108.55(17) . . ?
C18 C19 C20 130.8(2) . . ?
C21 C20 C25 120.1(2) . . ?
C21 C20 C19 130.8(2) . . ?
C25 C20 C19 109.06(18) . . ?
C20 C21 C22 118.6(2) . . ?
C20 C21 H21 120.7 . . ?
C22 C21 H21 120.7 . . ?
C23 C22 C21 120.7(2) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 121.1(2) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 118.0(2) . . ?
C25 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
C24 C25 C20 121.5(2) . . ?
C24 C25 C7 128.06(19) . . ?
C20 C25 C7 110.47(17) . . ?
C2 N1 C5 107.30(15) . . ?
C2 N1 C7 115.17(16) . . ?
C5 N1 C7 117.88(16) . . ?
C1 O1 C6 115.23(17) . . ?
C4 O3 H1O 110(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
O2 C1 C2 N1 -42.5(3) . . . . ?
O1 C1 C2 N1 139.94(17) . . . . ?
O2 C1 C2 C3 71.6(2) . . . . ?
O1 C1 C2 C3 -105.96(19) . . . . ?
N1 C2 C3 F1 137.45(17) . . . . ?
C1 C2 C3 F1 19.2(2) . . . . ?
N1 C2 C3 C4 15.8(2) . . . . ?
C1 C2 C3 C4 -102.45(18) . . . . ?
F1 C3 C4 O3 -40.0(2) . . . . ?
C2 C3 C4 O3 81.0(2) . . . . ?
F1 C3 C4 C5 -160.24(16) . . . . ?
C2 C3 C4 C5 -39.25(19) . . . . ?
O3 C4 C5 N1 -71.7(2) . . . . ?
C3 C4 C5 N1 48.37(17) . . . . ?
N1 C7 C8 C9 -17.8(3) . . . . ?
C25 C7 C8 C9 102.5(2) . . . . ?
C14 C7 C8 C9 -146.26(19) . . . . ?
N1 C7 C8 C13 166.31(17) . . . . ?
C25 C7 C8 C13 -73.4(2) . . . . ?
C14 C7 C8 C13 37.8(3) . . . . ?
C13 C8 C9 C10 -1.6(3) . . . . ?
C7 C8 C9 C10 -177.53(19) . . . . ?
C8 C9 C10 C11 1.6(3) . . . . ?
C9 C10 C11 C12 -0.4(3) . . . . ?
C10 C11 C12 C13 -0.8(3) . . . . ?
C11 C12 C13 C8 0.7(3) . . . . ?
C9 C8 C13 C12 0.5(3) . . . . ?
C7 C8 C13 C12 176.60(19) . . . . ?
N1 C7 C14 C15 -71.1(3) . . . . ?
C8 C7 C14 C15 56.2(3) . . . . ?
C25 C7 C14 C15 173.01(19) . . . . ?
N1 C7 C14 C19 111.4(2) . . . . ?
C8 C7 C14 C19 -121.3(2) . . . . ?
C25 C7 C14 C19 -4.5(2) . . . . ?
C19 C14 C15 C16 -3.0(3) . . . . ?
C7 C14 C15 C16 179.67(19) . . . . ?
C14 C15 C16 C17 0.8(3) . . . . ?
C15 C16 C17 C18 1.1(3) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C15 C14 C19 C18 3.3(3) . . . . ?
C7 C14 C19 C18 -178.95(18) . . . . ?
C15 C14 C19 C20 -174.58(18) . . . . ?
C7 C14 C19 C20 3.2(2) . . . . ?
C17 C18 C19 C14 -1.3(3) . . . . ?
C17 C18 C19 C20 176.0(2) . . . . ?
C14 C19 C20 C21 177.5(2) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C14 C19 C20 C25 -0.3(2) . . . . ?
C18 C19 C20 C25 -177.8(2) . . . . ?
C25 C20 C21 C22 -0.2(3) . . . . ?
C19 C20 C21 C22 -177.8(2) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C22 C23 C24 C25 -0.5(3) . . . . ?
C23 C24 C25 C20 0.8(3) . . . . ?
C23 C24 C25 C7 -178.79(19) . . . . ?
C21 C20 C25 C24 -0.4(3) . . . . ?
C19 C20 C25 C24 177.61(19) . . . . ?
C21 C20 C25 C7 179.21(18) . . . . ?
C19 C20 C25 C7 -2.8(2) . . . . ?
N1 C7 C25 C24 64.4(3) . . . . ?
C8 C7 C25 C24 -57.5(3) . . . . ?
C14 C7 C25 C24 -176.1(2) . . . . ?
N1 C7 C25 C20 -115.18(17) . . . . ?
C8 C7 C25 C20 122.95(18) . . . . ?
C14 C7 C25 C20 4.3(2) . . . . ?
C1 C2 N1 C5 132.74(17) . . . . ?
C3 C2 N1 C5 15.39(19) . . . . ?
C1 C2 N1 C7 -93.82(19) . . . . ?
C3 C2 N1 C7 148.83(16) . . . . ?
C4 C5 N1 C2 -40.57(19) . . . . ?
C4 C5 N1 C7 -172.54(16) . . . . ?
C8 C7 N1 C2 164.09(16) . . . . ?
C25 C7 N1 C2 43.1(2) . . . . ?
C14 C7 N1 C2 -68.1(2) . . . . ?
C8 C7 N1 C5 -67.6(2) . . . . ?
C25 C7 N1 C5 171.47(16) . . . . ?
C14 C7 N1 C5 60.3(2) . . . . ?
O2 C1 O1 C6 1.7(3) . . . . ?
C2 C1 O1 C6 179.24(17) . . . . ?
 
loop_
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
O3 H1O O2  0.80(3) 2.28(3) 2.972(2) 145(3) .
 
_refine_diff_density_max    0.282
_refine_diff_density_min   -0.204
_refine_diff_density_rms    0.038



