  
data_150207b 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C21 H24 Cl N O4' 
_chemical_formula_weight          389.86 
  
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' 
 'O'  'O'   0.0492   0.0322 
 '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' 
 'Cl'  'Cl'   0.3639   0.7018 
 '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                    8.6912(7) 
_cell_length_b                    7.4026(6) 
_cell_length_c                    16.0515(14) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  105.242(9) 
_cell_angle_gamma                 90.00 
_cell_volume                      996.39(14) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     1464 
_cell_measurement_theta_min     5.2920 
_cell_measurement_theta_max     71.1830 
  
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.35 
_exptl_crystal_size_mid           0.12 
_exptl_crystal_size_min           0.07 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.299 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              412 
_exptl_absorpt_coefficient_mu     1.913 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   0.5540 
_exptl_absorpt_correction_T_max   0.8777 
_exptl_absorpt_process_details    ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             5671 
_diffrn_reflns_av_R_equivalents   0.0440 
_diffrn_reflns_av_sigmaI/netI     0.0557 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -6 
_diffrn_reflns_limit_k_max        8 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          2.85 
_diffrn_reflns_theta_max          66.19 
_reflns_number_total              2612 
_reflns_number_gt                 2150 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker FRAMBO' 
_computing_cell_refinement        'Bruker FRAMBO' 
_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^)+(0.0408P)^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     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    0.01(2) 
_refine_ls_number_reflns          2612 
_refine_ls_number_parameters      249 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0565 
_refine_ls_R_factor_gt            0.0426 
_refine_ls_wR_factor_ref          0.1026 
_refine_ls_wR_factor_gt           0.0952 
_refine_ls_goodness_of_fit_ref    1.032 
_refine_ls_restrained_S_all       1.032 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 
  
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Cl5A Cl 0.39624(10) 0.78071(15) 0.54008(5) 0.0508(2) Uani 1 1 d . . . 
N2 N 0.9311(3) 0.7696(5) 0.44175(16) 0.0405(6) Uani 1 1 d . . . 
H2 H 1.0294 0.7707 0.4406 0.049 Uiso 1 1 calc R . . 
O6A O 0.1799(2) 0.7791(5) 0.36454(14) 0.0482(6) Uani 1 1 d . . . 
O7A O 0.2532(3) 0.7159(3) 0.21398(15) 0.0417(6) Uani 1 1 d . . . 
O8A O 0.5700(3) 0.7117(4) 0.21459(17) 0.0579(8) Uani 1 1 d . . . 
O19A O 0.3364(4) 0.4560(4) 0.2819(2) 0.0613(8) Uani 1 1 d . . . 
C1 C 0.8161(4) 0.7628(6) 0.3673(2) 0.0390(8) Uani 1 1 d . . . 
H1 H 0.8451 0.7567 0.3156 0.047 Uiso 1 1 calc R . . 
C3 C 0.8940(4) 0.7746(6) 0.5198(2) 0.0383(7) Uani 1 1 d . . . 
C4 C 0.7380(4) 0.7796(6) 0.5216(2) 0.0395(7) Uani 1 1 d . . . 
H4 H 0.7140 0.7861 0.5747 0.047 Uiso 1 1 calc R . . 
C5 C 0.4499(4) 0.7809(6) 0.44285(19) 0.0373(7) Uani 1 1 d . . . 
C6 C 0.3238(3) 0.7829(5) 0.3675(2) 0.0369(7) Uani 1 1 d . . . 
C7 C 0.3691(4) 0.8071(5) 0.2815(2) 0.0376(8) Uani 1 1 d . . . 
C8 C 0.5375(4) 0.7498(5) 0.2810(2) 0.0387(8) Uani 1 1 d . . . 
C9 C 1.0291(4) 0.7752(6) 0.5974(2) 0.0420(8) Uani 1 1 d . . . 
H9 H 1.1187 0.8439 0.5975 0.050 Uiso 1 1 calc R . . 
C10 C 1.0269(4) 0.6806(5) 0.6674(2) 0.0429(9) Uani 1 1 d . . . 
H10 H 0.9349 0.6139 0.6644 0.052 Uiso 1 1 calc R . . 
C11 C 1.1520(4) 0.6684(5) 0.7489(2) 0.0425(9) Uani 1 1 d . . . 
C12 C 1.1323(5) 0.5556(6) 0.8091(3) 0.0514(10) Uani 1 1 d . . . 
H12 H 1.0388 0.4881 0.7949 0.062 Uiso 1 1 calc R . . 
C13 C 1.2404(5) 0.5216(7) 0.8974(3) 0.0595(11) Uani 1 1 d . . . 
H13 H 1.3506 0.5325 0.8934 0.071 Uiso 1 1 calc R . . 
C14 C 1.2182(6) 0.3306(7) 0.9277(3) 0.0784(15) Uani 1 1 d . . . 
H14A H 1.1158 0.3239 0.9410 0.094 Uiso 1 1 calc R . . 
H14B H 1.2152 0.2476 0.8805 0.094 Uiso 1 1 calc R . . 
C15 C 1.3458(7) 0.2683(12) 1.0058(4) 0.121(2) Uani 1 1 d . . . 
H15A H 1.4450 0.2548 0.9907 0.182 Uiso 1 1 calc R . . 
H15B H 1.3155 0.1544 1.0253 0.182 Uiso 1 1 calc R . . 
H15C H 1.3582 0.3561 1.0511 0.182 Uiso 1 1 calc R . . 
C16 C 1.2142(6) 0.6649(8) 0.9606(3) 0.0834(16) Uani 1 1 d . . . 
H16A H 1.2346 0.7823 0.9405 0.125 Uiso 1 1 calc R . . 
H16B H 1.2856 0.6434 1.0164 0.125 Uiso 1 1 calc R . . 
H16C H 1.1061 0.6590 0.9646 0.125 Uiso 1 1 calc R . . 
C17 C 1.2944(4) 0.7903(8) 0.7590(2) 0.0607(11) Uani 1 1 d . . . 
H17A H 1.2621 0.9137 0.7616 0.091 Uiso 1 1 calc R . . 
H17B H 1.3387 0.7748 0.7106 0.091 Uiso 1 1 calc R . . 
H17C H 1.3734 0.7602 0.8113 0.091 Uiso 1 1 calc R . . 
C18 C 0.3548(5) 1.0075(5) 0.2574(3) 0.0507(10) Uani 1 1 d . . . 
H18A H 0.3798 1.0244 0.2031 0.076 Uiso 1 1 calc R . . 
H18B H 0.4279 1.0761 0.3013 0.076 Uiso 1 1 calc R . . 
H18C H 0.2479 1.0478 0.2527 0.076 Uiso 1 1 calc R . . 
C19 C 0.2453(5) 0.5365(5) 0.2254(3) 0.0464(9) Uani 1 1 d . . . 
C20 C 0.1089(6) 0.4534(7) 0.1608(3) 0.0707(14) Uani 1 1 d . . . 
H20A H 0.1313 0.3283 0.1535 0.106 Uiso 1 1 calc R . . 
H20B H 0.0930 0.5152 0.1066 0.106 Uiso 1 1 calc R . . 
H20C H 0.0142 0.4633 0.1807 0.106 Uiso 1 1 calc R . . 
C4A C 0.6106(3) 0.7752(6) 0.44456(19) 0.0344(7) Uani 1 1 d . . . 
C8A C 0.6581(3) 0.7646(5) 0.3649(2) 0.0368(7) Uani 1 1 d . . . 
  
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 
Cl5A 0.0388(4) 0.0748(6) 0.0442(5) 0.0016(6) 0.0204(4) 0.0032(5) 
N2 0.0218(13) 0.0580(18) 0.0424(15) -0.0016(18) 0.0098(11) -0.0004(16) 
O6A 0.0253(11) 0.0697(17) 0.0513(14) 0.0037(17) 0.0132(10) 0.0022(15) 
O7A 0.0322(13) 0.0479(16) 0.0424(14) 0.0048(11) 0.0053(11) -0.0023(10) 
O8A 0.0422(15) 0.089(2) 0.0450(16) -0.0042(14) 0.0166(12) 0.0077(14) 
O19A 0.068(2) 0.0467(17) 0.062(2) 0.0050(15) 0.0047(17) 0.0020(15) 
C1 0.0349(17) 0.048(2) 0.0385(18) 0.0028(19) 0.0175(14) 0.0033(18) 
C3 0.0316(16) 0.0405(18) 0.0433(18) 0.006(2) 0.0107(14) 0.0021(18) 
C4 0.0322(16) 0.049(2) 0.0388(17) 0.003(2) 0.0125(13) 0.003(2) 
C5 0.0335(17) 0.0471(19) 0.0351(16) 0.0015(19) 0.0156(13) 0.004(2) 
C6 0.0299(16) 0.0368(18) 0.0475(19) -0.004(2) 0.0164(14) 0.0003(18) 
C7 0.0295(16) 0.043(2) 0.0403(18) 0.0029(17) 0.0088(14) 0.0009(16) 
C8 0.0365(18) 0.043(2) 0.0401(18) 0.0054(17) 0.0167(15) 0.0032(16) 
C9 0.0243(15) 0.051(2) 0.052(2) 0.001(2) 0.0115(14) -0.0013(19) 
C10 0.0309(19) 0.052(2) 0.047(2) -0.0025(18) 0.0113(16) -0.0031(16) 
C11 0.034(2) 0.053(2) 0.042(2) -0.0028(17) 0.0134(17) -0.0004(17) 
C12 0.038(2) 0.065(3) 0.050(2) 0.001(2) 0.0088(19) -0.0029(19) 
C13 0.048(3) 0.081(3) 0.049(3) 0.010(2) 0.011(2) 0.008(2) 
C14 0.075(3) 0.097(4) 0.065(3) 0.022(3) 0.022(3) 0.019(3) 
C15 0.113(5) 0.139(6) 0.107(5) 0.064(5) 0.021(4) 0.061(5) 
C16 0.078(4) 0.111(4) 0.056(3) 0.001(3) 0.009(3) 0.019(3) 
C17 0.044(2) 0.077(3) 0.056(2) 0.003(3) 0.0033(17) -0.009(3) 
C18 0.044(2) 0.045(2) 0.065(3) 0.0108(19) 0.017(2) 0.0037(18) 
C19 0.050(2) 0.044(2) 0.049(2) -0.0015(19) 0.018(2) -0.0058(19) 
C20 0.071(3) 0.067(3) 0.067(3) -0.002(3) 0.005(3) -0.025(3) 
C4A 0.0317(16) 0.0345(16) 0.0398(17) 0.0057(18) 0.0140(13) 0.0004(17) 
C8A 0.0292(16) 0.0411(19) 0.0419(18) 0.0046(18) 0.0124(14) 0.0030(17) 
  
_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 
Cl5A C5 1.742(3) . ? 
N2 C1 1.342(4) . ? 
N2 C3 1.373(4) . ? 
N2 H2 0.8600 . ? 
O6A C6 1.240(3) . ? 
O7A C19 1.345(4) . ? 
O7A C7 1.439(4) . ? 
O8A C8 1.207(4) . ? 
O19A C19 1.195(5) . ? 
C1 C8A 1.363(4) . ? 
C1 H1 0.9300 . ? 
C3 C4 1.365(4) . ? 
C3 C9 1.470(4) . ? 
C4 C4A 1.427(4) . ? 
C4 H4 0.9300 . ? 
C5 C4A 1.390(4) . ? 
C5 C6 1.403(4) . ? 
C6 C7 1.541(4) . ? 
C7 C8 1.526(4) . ? 
C7 C18 1.530(5) . ? 
C8 C8A 1.477(4) . ? 
C9 C10 1.328(5) . ? 
C9 H9 0.9300 . ? 
C10 C11 1.467(5) . ? 
C10 H10 0.9300 . ? 
C11 C12 1.323(5) . ? 
C11 C17 1.506(5) . ? 
C12 C13 1.501(6) . ? 
C12 H12 0.9300 . ? 
C13 C14 1.524(7) . ? 
C13 C16 1.525(7) . ? 
C13 H13 0.9800 . ? 
C14 C15 1.511(6) . ? 
C14 H14A 0.9700 . ? 
C14 H14B 0.9700 . ? 
C15 H15A 0.9600 . ? 
C15 H15B 0.9600 . ? 
C15 H15C 0.9600 . ? 
C16 H16A 0.9600 . ? 
C16 H16B 0.9600 . ? 
C16 H16C 0.9600 . ? 
C17 H17A 0.9600 . ? 
C17 H17B 0.9600 . ? 
C17 H17C 0.9600 . ? 
C18 H18A 0.9600 . ? 
C18 H18B 0.9600 . ? 
C18 H18C 0.9600 . ? 
C19 C20 1.487(6) . ? 
C20 H20A 0.9600 . ? 
C20 H20B 0.9600 . ? 
C20 H20C 0.9600 . ? 
C4A C8A 1.445(4) . ? 
  
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 
C1 N2 C3 121.0(3) . . ? 
C1 N2 H2 119.5 . . ? 
C3 N2 H2 119.5 . . ? 
C19 O7A C7 114.3(3) . . ? 
N2 C1 C8A 122.3(3) . . ? 
N2 C1 H1 118.9 . . ? 
C8A C1 H1 118.9 . . ? 
C4 C3 N2 119.5(3) . . ? 
C4 C3 C9 123.9(3) . . ? 
N2 C3 C9 116.6(3) . . ? 
C3 C4 C4A 122.0(3) . . ? 
C3 C4 H4 119.0 . . ? 
C4A C4 H4 119.0 . . ? 
C4A C5 C6 124.7(3) . . ? 
C4A C5 Cl5A 119.1(2) . . ? 
C6 C5 Cl5A 116.1(2) . . ? 
O6A C6 C5 125.7(3) . . ? 
O6A C6 C7 117.5(3) . . ? 
C5 C6 C7 116.6(3) . . ? 
O7A C7 C8 110.4(3) . . ? 
O7A C7 C18 105.7(3) . . ? 
C8 C7 C18 106.4(3) . . ? 
O7A C7 C6 109.1(3) . . ? 
C8 C7 C6 116.3(3) . . ? 
C18 C7 C6 108.4(3) . . ? 
O8A C8 C8A 123.3(3) . . ? 
O8A C8 C7 121.2(3) . . ? 
C8A C8 C7 115.2(3) . . ? 
C10 C9 C3 122.0(3) . . ? 
C10 C9 H9 119.0 . . ? 
C3 C9 H9 119.0 . . ? 
C9 C10 C11 127.9(3) . . ? 
C9 C10 H10 116.0 . . ? 
C11 C10 H10 116.0 . . ? 
C12 C11 C10 118.9(3) . . ? 
C12 C11 C17 124.0(4) . . ? 
C10 C11 C17 117.1(3) . . ? 
C11 C12 C13 128.8(4) . . ? 
C11 C12 H12 115.6 . . ? 
C13 C12 H12 115.6 . . ? 
C12 C13 C14 110.9(4) . . ? 
C12 C13 C16 110.2(4) . . ? 
C14 C13 C16 112.3(4) . . ? 
C12 C13 H13 107.7 . . ? 
C14 C13 H13 107.7 . . ? 
C16 C13 H13 107.7 . . ? 
C15 C14 C13 114.9(5) . . ? 
C15 C14 H14A 108.5 . . ? 
C13 C14 H14A 108.5 . . ? 
C15 C14 H14B 108.5 . . ? 
C13 C14 H14B 108.5 . . ? 
H14A C14 H14B 107.5 . . ? 
C14 C15 H15A 109.5 . . ? 
C14 C15 H15B 109.5 . . ? 
H15A C15 H15B 109.5 . . ? 
C14 C15 H15C 109.5 . . ? 
H15A C15 H15C 109.5 . . ? 
H15B C15 H15C 109.5 . . ? 
C13 C16 H16A 109.5 . . ? 
C13 C16 H16B 109.5 . . ? 
H16A C16 H16B 109.5 . . ? 
C13 C16 H16C 109.5 . . ? 
H16A C16 H16C 109.5 . . ? 
H16B C16 H16C 109.5 . . ? 
C11 C17 H17A 109.5 . . ? 
C11 C17 H17B 109.5 . . ? 
H17A C17 H17B 109.5 . . ? 
C11 C17 H17C 109.5 . . ? 
H17A C17 H17C 109.5 . . ? 
H17B C17 H17C 109.5 . . ? 
C7 C18 H18A 109.5 . . ? 
C7 C18 H18B 109.5 . . ? 
H18A C18 H18B 109.5 . . ? 
C7 C18 H18C 109.5 . . ? 
H18A C18 H18C 109.5 . . ? 
H18B C18 H18C 109.5 . . ? 
O19A C19 O7A 123.3(4) . . ? 
O19A C19 C20 124.8(4) . . ? 
O7A C19 C20 111.9(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 . . ? 
C5 C4A C4 124.3(3) . . ? 
C5 C4A C8A 120.2(3) . . ? 
C4 C4A C8A 115.5(3) . . ? 
C1 C8A C4A 119.7(3) . . ? 
C1 C8A C8 119.5(3) . . ? 
C4A C8A C8 120.8(3) . . ? 
  
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
C3 N2 C1 C8A 1.5(6) . . . . ? 
C1 N2 C3 C4 -2.5(6) . . . . ? 
C1 N2 C3 C9 177.8(4) . . . . ? 
N2 C3 C4 C4A 1.6(7) . . . . ? 
C9 C3 C4 C4A -178.7(4) . . . . ? 
C4A C5 C6 O6A 176.3(4) . . . . ? 
Cl5A C5 C6 O6A -2.2(6) . . . . ? 
C4A C5 C6 C7 -8.9(6) . . . . ? 
Cl5A C5 C6 C7 172.6(3) . . . . ? 
C19 O7A C7 C8 67.0(3) . . . . ? 
C19 O7A C7 C18 -178.3(3) . . . . ? 
C19 O7A C7 C6 -61.9(4) . . . . ? 
O6A C6 C7 O7A -34.7(5) . . . . ? 
C5 C6 C7 O7A 150.0(3) . . . . ? 
O6A C6 C7 C8 -160.3(4) . . . . ? 
C5 C6 C7 C8 24.4(5) . . . . ? 
O6A C6 C7 C18 79.9(5) . . . . ? 
C5 C6 C7 C18 -95.4(4) . . . . ? 
O7A C7 C8 O8A 32.6(5) . . . . ? 
C18 C7 C8 O8A -81.6(4) . . . . ? 
C6 C7 C8 O8A 157.6(3) . . . . ? 
O7A C7 C8 C8A -153.9(3) . . . . ? 
C18 C7 C8 C8A 91.9(4) . . . . ? 
C6 C7 C8 C8A -28.9(5) . . . . ? 
C4 C3 C9 C10 40.6(7) . . . . ? 
N2 C3 C9 C10 -139.7(4) . . . . ? 
C3 C9 C10 C11 180.0(4) . . . . ? 
C9 C10 C11 C12 -175.0(4) . . . . ? 
C9 C10 C11 C17 6.5(6) . . . . ? 
C10 C11 C12 C13 -178.8(4) . . . . ? 
C17 C11 C12 C13 -0.3(7) . . . . ? 
C11 C12 C13 C14 -152.8(4) . . . . ? 
C11 C12 C13 C16 82.2(6) . . . . ? 
C12 C13 C14 C15 166.7(4) . . . . ? 
C16 C13 C14 C15 -69.5(6) . . . . ? 
C7 O7A C19 O19A -6.9(5) . . . . ? 
C7 O7A C19 C20 171.9(3) . . . . ? 
C6 C5 C4A C4 177.7(4) . . . . ? 
Cl5A C5 C4A C4 -3.8(6) . . . . ? 
C6 C5 C4A C8A -2.1(7) . . . . ? 
Cl5A C5 C4A C8A 176.4(3) . . . . ? 
C3 C4 C4A C5 -179.7(4) . . . . ? 
C3 C4 C4A C8A 0.2(6) . . . . ? 
N2 C1 C8A C4A 0.4(6) . . . . ? 
N2 C1 C8A C8 -177.7(4) . . . . ? 
C5 C4A C8A C1 178.7(4) . . . . ? 
C4 C4A C8A C1 -1.2(6) . . . . ? 
C5 C4A C8A C8 -3.3(6) . . . . ? 
C4 C4A C8A C8 176.9(4) . . . . ? 
O8A C8 C8A C1 10.3(6) . . . . ? 
C7 C8 C8A C1 -163.0(4) . . . . ? 
O8A C8 C8A C4A -167.7(4) . . . . ? 
C7 C8 C8A C4A 19.0(5) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              66.19 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    0.327 
_refine_diff_density_min   -0.216 
_refine_diff_density_rms    0.042 
