data_dg81908s 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C24 H28 Br N O4' 
_chemical_formula_sum 
 'C24 H28 Br N O4' 
_chemical_formula_weight          474.38 
_chemical_absolute_configuration   ad 
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' 
 'Br'  'Br'  -0.2901   2.4595 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting           monoclinic 
_symmetry_space_group_name_H-M    'P 21' 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z' 
  
_cell_length_a                    10.5601(18) 
_cell_length_b                    7.3873(13) 
_cell_length_c                    14.727(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  101.490(4) 
_cell_angle_gamma                 90.00 
_cell_volume                      1125.8(3) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     203(2) 
_cell_measurement_reflns_used     2752 
_cell_measurement_theta_min       2.6 
_cell_measurement_theta_max       22.6 
  
_exptl_crystal_description       block 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.21 
_exptl_crystal_size_mid           0.18 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       0 
_exptl_crystal_density_diffrn     1.399 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              492 
_exptl_absorpt_coefficient_mu     1.855 
_exptl_absorpt_correction_type    Multi-scan 
_exptl_absorpt_correction_T_min   0.6967 
_exptl_absorpt_correction_T_max   0.8362 
_exptl_absorpt_process_details   'Bruker Sadabs' 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       203(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 Smart Apex CCD' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             14095 
_diffrn_reflns_av_R_equivalents   0.0458 
_diffrn_reflns_av_sigmaI/netI     0.0873 
_diffrn_reflns_limit_h_min        -15 
_diffrn_reflns_limit_h_max        15 
_diffrn_reflns_limit_k_min        -10 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        21 
_diffrn_reflns_theta_min          1.97 
_diffrn_reflns_theta_max          32.35 
_reflns_number_total              7315 
_reflns_number_gt                 5348 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0780P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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    0.008(9) 
_refine_ls_number_reflns          7315 
_refine_ls_number_parameters      277 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0747 
_refine_ls_R_factor_gt            0.0500 
_refine_ls_wR_factor_ref          0.1338 
_refine_ls_wR_factor_gt           0.1159 
_refine_ls_goodness_of_fit_ref    0.823 
_refine_ls_restrained_S_all       0.823 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Br Br 0.70134(3) 0.27425(5) 0.31693(2) 0.04584(12) Uani 1 1 d . . . 
N N 0.4912(2) 0.5276(3) 0.17956(16) 0.0266(5) Uani 1 1 d . . . 
O1 O -0.0922(2) 0.2666(7) 0.02915(15) 0.0580(7) Uani 1 1 d . . . 
C1 C 0.6143(3) 0.4885(4) 0.3422(2) 0.0289(6) Uani 1 1 d . . . 
O2 O 0.4508(2) 0.6082(3) 0.02853(14) 0.0365(5) Uani 1 1 d . . . 
C2 C 0.6505(3) 0.5530(5) 0.4312(2) 0.0356(7) Uani 1 1 d . . . 
H2A H 0.7046 0.4827 0.4761 0.043 Uiso 1 1 calc R . . 
C3 C 0.6082(3) 0.7203(5) 0.4555(2) 0.0354(7) Uani 1 1 d . . . 
O3 O 0.2397(2) 0.8903(5) 0.35234(17) 0.0590(8) Uani 1 1 d . . . 
O4 O 0.06552(17) 0.7986(4) 0.24937(12) 0.0332(5) Uani 1 1 d . . . 
C4 C 0.5253(3) 0.8181(4) 0.3885(2) 0.0306(7) Uani 1 1 d . . . 
H4A H 0.4961 0.9321 0.4038 0.037 Uiso 1 1 calc R . . 
C5 C 0.4840(2) 0.7515(4) 0.29883(17) 0.0249(5) Uani 1 1 d . . . 
C6 C 0.4054(3) 0.8677(4) 0.22364(19) 0.0251(5) Uani 1 1 d . . . 
H6A H 0.4128 0.9954 0.2445 0.030 Uiso 1 1 calc R . . 
C7 C 0.4701(3) 0.8490(4) 0.1398(2) 0.0309(6) Uani 1 1 d . . . 
H7A H 0.4232 0.9223 0.0885 0.037 Uiso 1 1 calc R . . 
H7B H 0.5590 0.8943 0.1559 0.037 Uiso 1 1 calc R . . 
C8 C 0.4714(3) 0.6552(4) 0.1097(2) 0.0271(6) Uani 1 1 d . . . 
C9 C 0.5282(3) 0.5836(4) 0.27343(18) 0.0254(5) Uani 1 1 d . . . 
C10 C 0.4512(3) 0.3402(4) 0.1522(2) 0.0334(6) Uani 1 1 d . . . 
H10A H 0.4814 0.2592 0.2047 0.040 Uiso 1 1 calc R . . 
H10B H 0.4928 0.3027 0.1014 0.040 Uiso 1 1 calc R . . 
C11 C 0.2248(3) 0.3299(5) 0.1842(2) 0.0410(8) Uani 1 1 d . . . 
H11A H 0.2603 0.3489 0.2472 0.049 Uiso 1 1 calc R . . 
C12 C 0.0892(3) 0.3118(5) 0.1555(2) 0.0438(9) Uani 1 1 d . . . 
H12A H 0.0347 0.3198 0.1987 0.053 Uiso 1 1 calc R . . 
C13 C 0.0391(3) 0.2826(7) 0.0638(2) 0.0433(7) Uani 1 1 d . . . 
C14 C 0.1175(3) 0.2699(9) 0.0002(2) 0.0544(9) Uani 1 1 d . . . 
H14A H 0.0818 0.2479 -0.0625 0.065 Uiso 1 1 calc R . . 
C15 C 0.2488(3) 0.2895(7) 0.0292(2) 0.0465(8) Uani 1 1 d . . . 
H15A H 0.3018 0.2820 -0.0150 0.056 Uiso 1 1 calc R . . 
C16 C 0.3059(3) 0.3201(4) 0.1215(2) 0.0325(6) Uani 1 1 d . . . 
C17 C 0.2610(3) 0.8188(4) 0.19704(19) 0.0290(6) Uani 1 1 d . . . 
H17A H 0.2199 0.8958 0.1453 0.035 Uiso 1 1 calc R . . 
H17B H 0.2528 0.6929 0.1757 0.035 Uiso 1 1 calc R . . 
C18 C 0.1906(3) 0.8412(4) 0.2758(2) 0.0318(6) Uani 1 1 d . . . 
C19 C -0.0212(3) 0.8001(6) 0.3167(2) 0.0383(8) Uani 1 1 d . . . 
C20 C -0.1533(3) 0.7639(9) 0.2556(3) 0.0577(10) Uani 1 1 d . . . 
H20A H -0.1705 0.8536 0.2065 0.087 Uiso 1 1 calc R . . 
H20B H -0.2193 0.7710 0.2927 0.087 Uiso 1 1 calc R . . 
H20C H -0.1540 0.6440 0.2286 0.087 Uiso 1 1 calc R . . 
C21 C 0.0175(5) 0.6520(8) 0.3869(3) 0.0698(14) Uani 1 1 d . . . 
H21A H 0.0203 0.5375 0.3552 0.105 Uiso 1 1 calc R . . 
H21B H -0.0451 0.6447 0.4269 0.105 Uiso 1 1 calc R . . 
H21C H 0.1022 0.6785 0.4239 0.105 Uiso 1 1 calc R . . 
C22 C -0.0216(4) 0.9837(7) 0.3617(3) 0.0562(11) Uani 1 1 d . . . 
H22A H 0.0607 1.0037 0.4033 0.084 Uiso 1 1 calc R . . 
H22B H -0.0906 0.9887 0.3964 0.084 Uiso 1 1 calc R . . 
H22C H -0.0353 1.0767 0.3143 0.084 Uiso 1 1 calc R . . 
C23 C 0.6525(3) 0.7955(8) 0.5525(2) 0.0524(9) Uani 1 1 d . . . 
H23A H 0.5878 0.7700 0.5891 0.079 Uiso 1 1 calc R . . 
H23B H 0.6644 0.9253 0.5491 0.079 Uiso 1 1 calc R . . 
H23C H 0.7336 0.7392 0.5812 0.079 Uiso 1 1 calc R . . 
C24 C -0.1764(3) 0.2712(10) 0.0912(3) 0.0656(11) Uani 1 1 d . . . 
H24A H -0.1446 0.1914 0.1430 0.098 Uiso 1 1 calc R . . 
H24B H -0.2616 0.2315 0.0599 0.098 Uiso 1 1 calc R . . 
H24C H -0.1817 0.3938 0.1136 0.098 Uiso 1 1 calc R . . 
  
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Br 0.04299(18) 0.04097(18) 0.05117(19) 0.00253(18) 0.00365(13) 0.01911(17) 
N 0.0298(11) 0.0231(11) 0.0277(11) 0.0031(9) 0.0075(9) 0.0026(9) 
O1 0.0408(12) 0.089(2) 0.0403(12) -0.0045(19) -0.0005(10) -0.015(2) 
C1 0.0258(13) 0.0260(13) 0.0357(15) 0.0047(11) 0.0085(11) 0.0058(10) 
O2 0.0454(13) 0.0398(13) 0.0267(10) 0.0027(9) 0.0129(9) 0.0024(10) 
C2 0.0268(14) 0.0475(19) 0.0319(15) 0.0094(13) 0.0047(11) 0.0038(13) 
C3 0.0272(14) 0.048(2) 0.0300(14) -0.0005(12) 0.0039(11) -0.0002(12) 
O3 0.0294(12) 0.109(3) 0.0376(13) -0.0261(15) 0.0048(10) 0.0018(14) 
O4 0.0265(9) 0.0448(14) 0.0288(9) -0.0018(10) 0.0070(7) -0.0020(10) 
C4 0.0273(13) 0.0341(18) 0.0303(13) -0.0013(11) 0.0058(10) 0.0000(11) 
C5 0.0197(10) 0.0263(15) 0.0290(11) 0.0030(11) 0.0057(9) 0.0008(10) 
C6 0.0246(12) 0.0225(13) 0.0286(13) 0.0019(10) 0.0060(10) 0.0013(10) 
C7 0.0305(14) 0.0282(14) 0.0353(16) 0.0084(12) 0.0099(12) -0.0010(11) 
C8 0.0271(14) 0.0287(15) 0.0283(14) 0.0065(11) 0.0123(11) 0.0021(11) 
C9 0.0232(12) 0.0272(14) 0.0266(12) 0.0037(10) 0.0072(10) -0.0013(10) 
C10 0.0373(15) 0.0260(13) 0.0369(15) 0.0000(12) 0.0074(12) 0.0040(12) 
C11 0.0460(18) 0.046(2) 0.0314(15) -0.0024(13) 0.0099(13) -0.0081(14) 
C12 0.0452(17) 0.051(3) 0.0401(16) -0.0013(15) 0.0197(14) -0.0060(15) 
C13 0.0417(15) 0.0466(18) 0.0397(15) -0.0023(19) 0.0033(12) -0.0063(19) 
C14 0.0514(18) 0.077(3) 0.0332(15) -0.006(2) 0.0034(13) -0.008(3) 
C15 0.0481(17) 0.056(2) 0.0358(15) -0.0091(19) 0.0091(13) -0.005(2) 
C16 0.0362(14) 0.0245(15) 0.0375(15) 0.0010(11) 0.0090(12) -0.0014(11) 
C17 0.0251(12) 0.0324(17) 0.0298(13) 0.0012(10) 0.0067(10) 0.0054(10) 
C18 0.0255(13) 0.0380(15) 0.0319(14) -0.0027(12) 0.0059(11) 0.0038(11) 
C19 0.0287(13) 0.054(2) 0.0341(14) 0.0080(15) 0.0124(11) 0.0027(15) 
C20 0.0361(16) 0.086(3) 0.0536(19) -0.003(3) 0.0159(14) -0.010(2) 
C21 0.067(3) 0.082(3) 0.070(3) 0.038(3) 0.035(2) 0.024(3) 
C22 0.044(2) 0.073(3) 0.055(2) -0.014(2) 0.0184(18) 0.011(2) 
C23 0.0485(18) 0.067(3) 0.0367(16) -0.006(2) -0.0029(13) 0.004(2) 
C24 0.0377(17) 0.099(3) 0.061(2) -0.012(3) 0.0104(15) -0.013(3) 
  
_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 
Br C1 1.903(3) . ? 
N C8 1.380(4) . ? 
N C9 1.421(4) . ? 
N C10 1.480(4) . ? 
O1 C13 1.384(4) . ? 
O1 C24 1.397(4) . ? 
C1 C2 1.375(4) . ? 
C1 C9 1.407(4) . ? 
O2 C8 1.222(4) . ? 
C2 C3 1.385(5) . ? 
C2 H2A 0.9400 . ? 
C3 C4 1.385(4) . ? 
C3 C23 1.516(5) . ? 
O3 C18 1.200(4) . ? 
O4 C18 1.338(3) . ? 
O4 C19 1.477(3) . ? 
C4 C5 1.395(4) . ? 
C4 H4A 0.9400 . ? 
C5 C9 1.402(4) . ? 
C5 C6 1.512(4) . ? 
C6 C7 1.533(4) . ? 
C6 C17 1.539(4) . ? 
C6 H6A 0.9900 . ? 
C7 C8 1.499(4) . ? 
C7 H7A 0.9800 . ? 
C7 H7B 0.9800 . ? 
C10 C16 1.518(4) . ? 
C10 H10A 0.9800 . ? 
C10 H10B 0.9800 . ? 
C11 C16 1.381(4) . ? 
C11 C12 1.416(5) . ? 
C11 H11A 0.9400 . ? 
C12 C13 1.366(5) . ? 
C12 H12A 0.9400 . ? 
C13 C14 1.370(5) . ? 
C14 C15 1.375(5) . ? 
C14 H14A 0.9400 . ? 
C15 C16 1.392(4) . ? 
C15 H15A 0.9400 . ? 
C17 C18 1.506(4) . ? 
C17 H17A 0.9800 . ? 
C17 H17B 0.9800 . ? 
C19 C21 1.504(6) . ? 
C19 C22 1.510(6) . ? 
C19 C20 1.525(5) . ? 
C20 H20A 0.9700 . ? 
C20 H20B 0.9700 . ? 
C20 H20C 0.9700 . ? 
C21 H21A 0.9700 . ? 
C21 H21B 0.9700 . ? 
C21 H21C 0.9700 . ? 
C22 H22A 0.9700 . ? 
C22 H22B 0.9700 . ? 
C22 H22C 0.9700 . ? 
C23 H23A 0.9700 . ? 
C23 H23B 0.9700 . ? 
C23 H23C 0.9700 . ? 
C24 H24A 0.9700 . ? 
C24 H24B 0.9700 . ? 
C24 H24C 0.9700 . ? 
  
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 
C8 N C9 119.9(2) . . ? 
C8 N C10 116.3(2) . . ? 
C9 N C10 123.1(2) . . ? 
C13 O1 C24 118.6(3) . . ? 
C2 C1 C9 122.0(3) . . ? 
C2 C1 Br 114.9(2) . . ? 
C9 C1 Br 122.9(2) . . ? 
C1 C2 C3 120.9(3) . . ? 
C1 C2 H2A 119.6 . . ? 
C3 C2 H2A 119.6 . . ? 
C4 C3 C2 118.1(3) . . ? 
C4 C3 C23 120.8(3) . . ? 
C2 C3 C23 121.0(3) . . ? 
C18 O4 C19 120.8(2) . . ? 
C3 C4 C5 121.6(3) . . ? 
C3 C4 H4A 119.2 . . ? 
C5 C4 H4A 119.2 . . ? 
C4 C5 C9 120.4(2) . . ? 
C4 C5 C6 121.0(3) . . ? 
C9 C5 C6 118.1(2) . . ? 
C5 C6 C7 105.7(2) . . ? 
C5 C6 C17 115.1(2) . . ? 
C7 C6 C17 110.6(2) . . ? 
C5 C6 H6A 108.4 . . ? 
C7 C6 H6A 108.4 . . ? 
C17 C6 H6A 108.4 . . ? 
C8 C7 C6 110.8(2) . . ? 
C8 C7 H7A 109.5 . . ? 
C6 C7 H7A 109.5 . . ? 
C8 C7 H7B 109.5 . . ? 
C6 C7 H7B 109.5 . . ? 
H7A C7 H7B 108.1 . . ? 
O2 C8 N 120.4(3) . . ? 
O2 C8 C7 123.3(3) . . ? 
N C8 C7 116.2(2) . . ? 
C5 C9 C1 116.8(3) . . ? 
C5 C9 N 118.4(2) . . ? 
C1 C9 N 124.6(3) . . ? 
N C10 C16 112.9(2) . . ? 
N C10 H10A 109.0 . . ? 
C16 C10 H10A 109.0 . . ? 
N C10 H10B 109.0 . . ? 
C16 C10 H10B 109.0 . . ? 
H10A C10 H10B 107.8 . . ? 
C16 C11 C12 121.4(3) . . ? 
C16 C11 H11A 119.3 . . ? 
C12 C11 H11A 119.3 . . ? 
C13 C12 C11 118.6(3) . . ? 
C13 C12 H12A 120.7 . . ? 
C11 C12 H12A 120.7 . . ? 
C12 C13 C14 121.2(3) . . ? 
C12 C13 O1 122.7(3) . . ? 
C14 C13 O1 116.1(3) . . ? 
C13 C14 C15 119.4(3) . . ? 
C13 C14 H14A 120.3 . . ? 
C15 C14 H14A 120.3 . . ? 
C14 C15 C16 122.3(3) . . ? 
C14 C15 H15A 118.9 . . ? 
C16 C15 H15A 118.9 . . ? 
C11 C16 C15 117.1(3) . . ? 
C11 C16 C10 121.4(3) . . ? 
C15 C16 C10 121.5(3) . . ? 
C18 C17 C6 113.2(2) . . ? 
C18 C17 H17A 108.9 . . ? 
C6 C17 H17A 108.9 . . ? 
C18 C17 H17B 108.9 . . ? 
C6 C17 H17B 108.9 . . ? 
H17A C17 H17B 107.7 . . ? 
O3 C18 O4 124.1(3) . . ? 
O3 C18 C17 124.7(3) . . ? 
O4 C18 C17 111.2(2) . . ? 
O4 C19 C21 109.7(3) . . ? 
O4 C19 C22 110.9(3) . . ? 
C21 C19 C22 112.1(4) . . ? 
O4 C19 C20 102.6(2) . . ? 
C21 C19 C20 111.7(4) . . ? 
C22 C19 C20 109.5(4) . . ? 
C19 C20 H20A 109.5 . . ? 
C19 C20 H20B 109.5 . . ? 
H20A C20 H20B 109.5 . . ? 
C19 C20 H20C 109.5 . . ? 
H20A C20 H20C 109.5 . . ? 
H20B C20 H20C 109.5 . . ? 
C19 C21 H21A 109.5 . . ? 
C19 C21 H21B 109.5 . . ? 
H21A C21 H21B 109.5 . . ? 
C19 C21 H21C 109.5 . . ? 
H21A C21 H21C 109.5 . . ? 
H21B C21 H21C 109.5 . . ? 
C19 C22 H22A 109.5 . . ? 
C19 C22 H22B 109.5 . . ? 
H22A C22 H22B 109.5 . . ? 
C19 C22 H22C 109.5 . . ? 
H22A C22 H22C 109.5 . . ? 
H22B C22 H22C 109.5 . . ? 
C3 C23 H23A 109.5 . . ? 
C3 C23 H23B 109.5 . . ? 
H23A C23 H23B 109.5 . . ? 
C3 C23 H23C 109.5 . . ? 
H23A C23 H23C 109.5 . . ? 
H23B C23 H23C 109.5 . . ? 
O1 C24 H24A 109.5 . . ? 
O1 C24 H24B 109.5 . . ? 
H24A C24 H24B 109.5 . . ? 
O1 C24 H24C 109.5 . . ? 
H24A C24 H24C 109.5 . . ? 
H24B C24 H24C 109.5 . . ? 
  
_diffrn_measured_fraction_theta_max    0.943 
_diffrn_reflns_theta_full              30.00 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.776 
_refine_diff_density_min   -0.254 
_refine_diff_density_rms    0.073