  
data_a 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C32 H26 Cl N O7' 
_chemical_formula_weight          571.99 
  
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' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
  
_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    C2/c 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y, -z+1/2' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y, z-1/2' 
 '-x+1/2, -y+1/2, -z' 
 'x+1/2, -y+1/2, z-1/2' 
  
_cell_length_a                    29.861(3) 
_cell_length_b                    10.2141(11) 
_cell_length_c                    21.675(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  117.4550(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      5866.4(11) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used     5117 
_cell_measurement_theta_min       2.54 
_cell_measurement_theta_max       22.50 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.256 
_exptl_crystal_size_mid           0.200 
_exptl_crystal_size_min           0.123 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.295 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2384 
_exptl_absorpt_coefficient_mu     0.179 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
  
_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   '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             27686 
_diffrn_reflns_av_R_equivalents   0.0356 
_diffrn_reflns_av_sigmaI/netI     0.0360 
_diffrn_reflns_limit_h_min        -39 
_diffrn_reflns_limit_h_max        39 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -28 
_diffrn_reflns_limit_l_max        28 
_diffrn_reflns_theta_min          2.12 
_diffrn_reflns_theta_max          28.28 
_reflns_number_total              7239 
_reflns_number_gt                 4017 
_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 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)+(0.0605P)²+2.4537P] 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_number_reflns          7239 
_refine_ls_number_parameters      384 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.1042 
_refine_ls_R_factor_gt            0.0517 
_refine_ls_wR_factor_ref          0.1518 
_refine_ls_wR_factor_gt           0.1258 
_refine_ls_goodness_of_fit_ref    1.018 
_refine_ls_restrained_S_all       1.018 
_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 
N1 N 0.34759(5) 0.66584(15) 0.30361(8) 0.0488(4) Uani 1 1 d . . . 
C1 C 0.33572(6) 0.69001(18) 0.35668(9) 0.0492(4) Uani 1 1 d . . . 
C2 C 0.28422(6) 0.68292(18) 0.33040(9) 0.0473(4) Uani 1 1 d . . . 
C3 C 0.26388(6) 0.65679(17) 0.25803(9) 0.0442(4) Uani 1 1 d . . . 
C4 C 0.30347(6) 0.64695(17) 0.24257(9) 0.0452(4) Uani 1 1 d . . . 
C5 C 0.39823(6) 0.6539(2) 0.31214(10) 0.0544(5) Uani 1 1 d . . . 
C6 C 0.42647(8) 0.7633(3) 0.31988(14) 0.0823(7) Uani 1 1 d . A . 
H6A H 0.4128 0.8461 0.3172 0.099 Uiso 1 1 calc R . . 
C7 C 0.47582(9) 0.7489(4) 0.33182(16) 0.1052(10) Uani 1 1 d . . . 
H7A H 0.4949 0.8240 0.3371 0.126 Uiso 0.454(2) 1 calc PR A 2 
C8 C 0.49789(8) 0.6310(4) 0.33626(13) 0.0957(10) Uani 1 1 d . A . 
C9 C 0.46795(10) 0.5230(3) 0.32718(13) 0.0897(9) Uani 1 1 d . . . 
H9A H 0.4816 0.4403 0.3292 0.108 Uiso 0.546(2) 1 calc PR A 1 
C10 C 0.41824(8) 0.5328(2) 0.31510(11) 0.0686(6) Uani 1 1 d . A . 
H10A H 0.3989 0.4580 0.3091 0.082 Uiso 1 1 calc R . . 
C11 C 0.30190(6) 0.62878(18) 0.17430(9) 0.0491(4) Uani 1 1 d . . . 
C12 C 0.32330(8) 0.7173(2) 0.14754(11) 0.0668(6) Uani 1 1 d . . . 
H12A H 0.3409 0.7890 0.1741 0.080 Uiso 1 1 calc R . . 
C13 C 0.31893(9) 0.7006(3) 0.08194(13) 0.0819(7) Uani 1 1 d . . . 
H13A H 0.3336 0.7612 0.0647 0.098 Uiso 1 1 calc R . . 
C14 C 0.29332(9) 0.5965(3) 0.04205(13) 0.0832(7) Uani 1 1 d . . . 
H14A H 0.2909 0.5853 -0.0020 0.100 Uiso 1 1 calc R . . 
C15 C 0.27135(10) 0.5090(3) 0.06694(13) 0.0836(7) Uani 1 1 d . . . 
H15A H 0.2536 0.4382 0.0397 0.100 Uiso 1 1 calc R . . 
C16 C 0.27531(8) 0.5249(2) 0.13272(11) 0.0682(6) Uani 1 1 d . . . 
H16A H 0.2599 0.4649 0.1491 0.082 Uiso 1 1 calc R . . 
C17 C 0.21003(6) 0.65196(17) 0.20633(9) 0.0441(4) Uani 1 1 d . . . 
C18 C 0.18765(6) 0.75143(18) 0.16126(9) 0.0475(4) Uani 1 1 d . . . 
C19 C 0.13436(6) 0.74643(19) 0.11294(9) 0.0506(4) Uani 1 1 d . . . 
C20 C 0.10886(8) 0.8452(2) 0.06538(10) 0.0666(6) Uani 1 1 d . . . 
H20A H 0.1265 0.9176 0.0619 0.080 Uiso 1 1 calc R . . 
C21 C 0.05762(9) 0.8358(3) 0.02347(12) 0.0823(7) Uani 1 1 d . . . 
H21A H 0.0406 0.9024 -0.0079 0.099 Uiso 1 1 calc R . . 
C22 C 0.03157(8) 0.7280(3) 0.02787(13) 0.0905(8) Uani 1 1 d . . . 
H22A H -0.0030 0.7222 -0.0011 0.109 Uiso 1 1 calc R . . 
C23 C 0.05568(7) 0.6290(3) 0.07423(12) 0.0802(7) Uani 1 1 d . . . 
H23A H 0.0379 0.5566 0.0772 0.096 Uiso 1 1 calc R . . 
C24 C 0.10719(6) 0.6400(2) 0.11645(10) 0.0558(5) Uani 1 1 d . . . 
C25 C 0.18084(6) 0.54154(19) 0.20815(10) 0.0520(5) Uani 1 1 d . . . 
C26 C 0.25787(7) 0.6849(2) 0.37333(11) 0.0569(5) Uani 1 1 d . . . 
C27 C 0.17649(9) 0.6858(3) 0.36775(14) 0.0933(8) Uani 1 1 d . . . 
H27A H 0.1870 0.7449 0.4070 0.112 Uiso 1 1 calc R . . 
H27B H 0.1786 0.5967 0.3844 0.112 Uiso 1 1 calc R . . 
C28 C 0.12488(11) 0.7157(6) 0.3154(2) 0.189(2) Uani 1 1 d . . . 
H28A H 0.1024 0.7067 0.3356 0.284 Uiso 1 1 calc R . . 
H28B H 0.1150 0.6562 0.2770 0.284 Uiso 1 1 calc R . . 
H28C H 0.1234 0.8039 0.2992 0.284 Uiso 1 1 calc R . . 
C29 C 0.37472(7) 0.7221(2) 0.42790(10) 0.0561(5) Uani 1 1 d . . . 
C30 C 0.39494(11) 0.8687(3) 0.52103(12) 0.0980(9) Uani 1 1 d . . . 
H30A H 0.4299 0.8745 0.5305 0.118 Uiso 1 1 calc R . . 
H30B H 0.3923 0.8033 0.5517 0.118 Uiso 1 1 calc R . . 
C31 C 0.37730(13) 0.9972(3) 0.53284(16) 0.1114(10) Uani 1 1 d . . . 
H31A H 0.3977 1.0235 0.5802 0.167 Uiso 1 1 calc R . . 
H31B H 0.3427 0.9902 0.5236 0.167 Uiso 1 1 calc R . . 
H31C H 0.3801 1.0611 0.5023 0.167 Uiso 1 1 calc R . . 
C33 C 0.55275(9) 0.6163(5) 0.35144(16) 0.1533(18) Uani 1 1 d . . . 
H33A H 0.5677 0.7014 0.3564 0.230 Uiso 1 1 calc R A . 
H33B H 0.5543 0.5706 0.3138 0.230 Uiso 1 1 calc R . . 
H33C H 0.5708 0.5677 0.3937 0.230 Uiso 1 1 calc R . . 
O1 O 0.27747(6) 0.67084(19) 0.43505(8) 0.0884(5) Uani 1 1 d . . . 
O2 O 0.20826(5) 0.70204(15) 0.33406(7) 0.0676(4) Uani 1 1 d . . . 
O3 O 0.41205(5) 0.66006(17) 0.46123(8) 0.0891(6) Uani 1 1 d . . . 
O4 O 0.36351(6) 0.83260(15) 0.44921(7) 0.0729(4) Uani 1 1 d . . . 
O5 O 0.19611(5) 0.44753(13) 0.24640(8) 0.0673(4) Uani 1 1 d . . . 
O6 O 0.21066(5) 0.86038(14) 0.15742(8) 0.0675(4) Uani 1 1 d D . . 
H6 H 0.2410(5) 0.870(2) 0.1912(9) 0.088(8) Uiso 1 1 d D . . 
O7 O 0.12995(4) 0.54031(13) 0.16299(7) 0.0642(4) Uani 1 1 d . . . 
Cl1 Cl 0.50680(8) 0.8922(3) 0.33003(15) 0.2202(16) Uani 0.546(2) 1 d P A 1 
Cl1' Cl 0.49117(7) 0.3641(2) 0.32563(12) 0.1284(9) Uani 0.454(2) 1 d P 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 
N1 C1 1.373(2) . ? 
N1 C4 1.384(2) . ? 
N1 C5 1.442(2) . ? 
C1 C2 1.374(2) . ? 
C1 C29 1.480(2) . ? 
C2 C3 1.422(2) . ? 
C2 C26 1.470(3) . ? 
C3 C4 1.373(2) . ? 
C3 C17 1.477(2) . ? 
C4 C11 1.471(3) . ? 
C5 C6 1.362(3) . ? 
C5 C10 1.363(3) . ? 
C6 C7 1.382(3) . ? 
C6 H6A 0.9300 . ? 
C7 C8 1.355(4) . ? 
C7 Cl1 1.741(4) . ? 
C7 H7A 0.9300 . ? 
C8 C9 1.376(4) . ? 
C8 C33 1.522(3) . ? 
C9 C10 1.387(3) . ? 
C9 Cl1' 1.771(3) . ? 
C9 H9A 0.9300 . ? 
C10 H10A 0.9300 . ? 
C11 C12 1.380(3) . ? 
C11 C16 1.381(3) . ? 
C12 C13 1.377(3) . ? 
C12 H12A 0.9300 . ? 
C13 C14 1.362(4) . ? 
C13 H13A 0.9300 . ? 
C14 C15 1.359(4) . ? 
C14 H14A 0.9300 . ? 
C15 C16 1.385(3) . ? 
C15 H15A 0.9300 . ? 
C16 H16A 0.9300 . ? 
C17 C18 1.353(2) . ? 
C17 C25 1.437(2) . ? 
C18 O6 1.331(2) . ? 
C18 C19 1.447(2) . ? 
C19 C24 1.379(3) . ? 
C19 C20 1.392(3) . ? 
C20 C21 1.376(3) . ? 
C20 H20A 0.9300 . ? 
C21 C22 1.377(4) . ? 
C21 H21A 0.9300 . ? 
C22 C23 1.372(3) . ? 
C22 H22A 0.9300 . ? 
C23 C24 1.385(3) . ? 
C23 H23A 0.9300 . ? 
C24 O7 1.373(2) . ? 
C25 O5 1.212(2) . ? 
C25 O7 1.377(2) . ? 
C26 O1 1.196(2) . ? 
C26 O2 1.337(2) . ? 
C27 O2 1.449(3) . ? 
C27 C28 1.464(4) . ? 
C27 H27A 0.9700 . ? 
C27 H27B 0.9700 . ? 
C28 H28A 0.9600 . ? 
C28 H28B 0.9600 . ? 
C28 H28C 0.9600 . ? 
C29 O3 1.193(2) . ? 
C29 O4 1.320(2) . ? 
C30 O4 1.447(3) . ? 
C30 C31 1.480(4) . ? 
C30 H30A 0.9700 . ? 
C30 H30B 0.9700 . ? 
C31 H31A 0.9600 . ? 
C31 H31B 0.9600 . ? 
C31 H31C 0.9600 . ? 
C33 H33A 0.9600 . ? 
C33 H33B 0.9600 . ? 
C33 H33C 0.9600 . ? 
O6 H6 0.868(10) . ? 
  
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 N1 C4 109.04(14) . . ? 
C1 N1 C5 124.63(14) . . ? 
C4 N1 C5 126.21(15) . . ? 
N1 C1 C2 108.37(15) . . ? 
N1 C1 C29 122.07(15) . . ? 
C2 C1 C29 129.52(17) . . ? 
C1 C2 C3 107.11(15) . . ? 
C1 C2 C26 124.10(17) . . ? 
C3 C2 C26 128.31(16) . . ? 
C4 C3 C2 107.77(14) . . ? 
C4 C3 C17 124.81(16) . . ? 
C2 C3 C17 127.22(15) . . ? 
C3 C4 N1 107.68(15) . . ? 
C3 C4 C11 128.56(15) . . ? 
N1 C4 C11 123.65(15) . . ? 
C6 C5 C10 120.37(19) . . ? 
C6 C5 N1 119.98(18) . . ? 
C10 C5 N1 119.60(18) . . ? 
C5 C6 C7 118.8(2) . . ? 
C5 C6 H6A 120.6 . . ? 
C7 C6 H6A 120.6 . . ? 
C8 C7 C6 123.4(3) . . ? 
C8 C7 Cl1 120.2(2) . . ? 
C6 C7 Cl1 116.0(3) . . ? 
C8 C7 H7A 118.3 . . ? 
C6 C7 H7A 118.3 . . ? 
Cl1 C7 H7A 7.5 . . ? 
C7 C8 C9 116.1(2) . . ? 
C7 C8 C33 122.9(3) . . ? 
C9 C8 C33 121.0(3) . . ? 
C8 C9 C10 122.5(2) . . ? 
C8 C9 Cl1' 120.2(2) . . ? 
C10 C9 Cl1' 117.2(3) . . ? 
C8 C9 H9A 118.7 . . ? 
C10 C9 H9A 118.7 . . ? 
Cl1' C9 H9A 3.5 . . ? 
C5 C10 C9 118.8(2) . . ? 
C5 C10 H10A 120.6 . . ? 
C9 C10 H10A 120.6 . . ? 
C12 C11 C16 117.85(19) . . ? 
C12 C11 C4 122.30(17) . . ? 
C16 C11 C4 119.70(17) . . ? 
C13 C12 C11 120.8(2) . . ? 
C13 C12 H12A 119.6 . . ? 
C11 C12 H12A 119.6 . . ? 
C14 C13 C12 120.7(2) . . ? 
C14 C13 H13A 119.7 . . ? 
C12 C13 H13A 119.7 . . ? 
C15 C14 C13 119.6(2) . . ? 
C15 C14 H14A 120.2 . . ? 
C13 C14 H14A 120.2 . . ? 
C14 C15 C16 120.3(2) . . ? 
C14 C15 H15A 119.9 . . ? 
C16 C15 H15A 119.9 . . ? 
C11 C16 C15 120.8(2) . . ? 
C11 C16 H16A 119.6 . . ? 
C15 C16 H16A 119.6 . . ? 
C18 C17 C25 120.33(15) . . ? 
C18 C17 C3 121.68(15) . . ? 
C25 C17 C3 117.86(15) . . ? 
O6 C18 C17 125.14(16) . . ? 
O6 C18 C19 114.29(16) . . ? 
C17 C18 C19 120.55(16) . . ? 
C24 C19 C20 118.52(17) . . ? 
C24 C19 C18 117.78(17) . . ? 
C20 C19 C18 123.65(18) . . ? 
C21 C20 C19 120.0(2) . . ? 
C21 C20 H20A 120.0 . . ? 
C19 C20 H20A 120.0 . . ? 
C20 C21 C22 120.1(2) . . ? 
C20 C21 H21A 119.9 . . ? 
C22 C21 H21A 119.9 . . ? 
C23 C22 C21 121.2(2) . . ? 
C23 C22 H22A 119.4 . . ? 
C21 C22 H22A 119.4 . . ? 
C22 C23 C24 118.2(2) . . ? 
C22 C23 H23A 120.9 . . ? 
C24 C23 H23A 120.9 . . ? 
O7 C24 C19 121.38(15) . . ? 
O7 C24 C23 116.64(18) . . ? 
C19 C24 C23 121.97(19) . . ? 
O5 C25 O7 115.02(16) . . ? 
O5 C25 C17 126.80(16) . . ? 
O7 C25 C17 118.18(16) . . ? 
O1 C26 O2 123.70(19) . . ? 
O1 C26 C2 125.28(18) . . ? 
O2 C26 C2 111.00(17) . . ? 
O2 C27 C28 106.6(2) . . ? 
O2 C27 H27A 110.4 . . ? 
C28 C27 H27A 110.4 . . ? 
O2 C27 H27B 110.4 . . ? 
C28 C27 H27B 110.4 . . ? 
H27A C27 H27B 108.6 . . ? 
C27 C28 H28A 109.5 . . ? 
C27 C28 H28B 109.5 . . ? 
H28A C28 H28B 109.5 . . ? 
C27 C28 H28C 109.5 . . ? 
H28A C28 H28C 109.5 . . ? 
H28B C28 H28C 109.5 . . ? 
O3 C29 O4 124.00(18) . . ? 
O3 C29 C1 125.48(19) . . ? 
O4 C29 C1 110.48(17) . . ? 
O4 C30 C31 107.8(2) . . ? 
O4 C30 H30A 110.1 . . ? 
C31 C30 H30A 110.1 . . ? 
O4 C30 H30B 110.1 . . ? 
C31 C30 H30B 110.1 . . ? 
H30A C30 H30B 108.5 . . ? 
C30 C31 H31A 109.5 . . ? 
C30 C31 H31B 109.5 . . ? 
H31A C31 H31B 109.5 . . ? 
C30 C31 H31C 109.5 . . ? 
H31A C31 H31C 109.5 . . ? 
H31B C31 H31C 109.5 . . ? 
C8 C33 H33A 109.5 . . ? 
C8 C33 H33B 109.5 . . ? 
H33A C33 H33B 109.5 . . ? 
C8 C33 H33C 109.5 . . ? 
H33A C33 H33C 109.5 . . ? 
H33B C33 H33C 109.5 . . ? 
C26 O2 C27 117.07(17) . . ? 
C29 O4 C30 116.82(17) . . ? 
C18 O6 H6 114.0(16) . . ? 
C24 O7 C25 121.73(15) . . ? 
  
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 
C4 N1 C1 C2 1.8(2) . . . . ? 
C5 N1 C1 C2 -174.53(17) . . . . ? 
C4 N1 C1 C29 -176.29(17) . . . . ? 
C5 N1 C1 C29 7.4(3) . . . . ? 
N1 C1 C2 C3 -1.6(2) . . . . ? 
C29 C1 C2 C3 176.28(19) . . . . ? 
N1 C1 C2 C26 171.06(17) . . . . ? 
C29 C1 C2 C26 -11.1(3) . . . . ? 
C1 C2 C3 C4 0.8(2) . . . . ? 
C26 C2 C3 C4 -171.39(18) . . . . ? 
C1 C2 C3 C17 -174.27(17) . . . . ? 
C26 C2 C3 C17 13.5(3) . . . . ? 
C2 C3 C4 N1 0.2(2) . . . . ? 
C17 C3 C4 N1 175.48(16) . . . . ? 
C2 C3 C4 C11 -175.91(18) . . . . ? 
C17 C3 C4 C11 -0.7(3) . . . . ? 
C1 N1 C4 C3 -1.2(2) . . . . ? 
C5 N1 C4 C3 174.99(17) . . . . ? 
C1 N1 C4 C11 175.15(17) . . . . ? 
C5 N1 C4 C11 -8.6(3) . . . . ? 
C1 N1 C5 C6 -77.8(3) . . . . ? 
C4 N1 C5 C6 106.5(2) . . . . ? 
C1 N1 C5 C10 99.7(2) . . . . ? 
C4 N1 C5 C10 -76.0(3) . . . . ? 
C10 C5 C6 C7 -1.0(4) . . . . ? 
N1 C5 C6 C7 176.4(2) . . . . ? 
C5 C6 C7 C8 0.1(4) . . . . ? 
C5 C6 C7 Cl1 172.1(2) . . . . ? 
C6 C7 C8 C9 0.8(4) . . . . ? 
Cl1 C7 C8 C9 -170.9(2) . . . . ? 
C6 C7 C8 C33 -178.3(3) . . . . ? 
Cl1 C7 C8 C33 10.0(4) . . . . ? 
C7 C8 C9 C10 -0.8(4) . . . . ? 
C33 C8 C9 C10 178.3(2) . . . . ? 
C7 C8 C9 Cl1' 175.5(2) . . . . ? 
C33 C8 C9 Cl1' -5.4(4) . . . . ? 
C6 C5 C10 C9 1.0(3) . . . . ? 
N1 C5 C10 C9 -176.46(18) . . . . ? 
C8 C9 C10 C5 -0.1(4) . . . . ? 
Cl1' C9 C10 C5 -176.48(18) . . . . ? 
C3 C4 C11 C12 120.9(2) . . . . ? 
N1 C4 C11 C12 -54.7(3) . . . . ? 
C3 C4 C11 C16 -54.6(3) . . . . ? 
N1 C4 C11 C16 129.9(2) . . . . ? 
C16 C11 C12 C13 -1.1(3) . . . . ? 
C4 C11 C12 C13 -176.69(19) . . . . ? 
C11 C12 C13 C14 0.1(4) . . . . ? 
C12 C13 C14 C15 0.8(4) . . . . ? 
C13 C14 C15 C16 -0.5(4) . . . . ? 
C12 C11 C16 C15 1.4(3) . . . . ? 
C4 C11 C16 C15 177.0(2) . . . . ? 
C14 C15 C16 C11 -0.6(4) . . . . ? 
C4 C3 C17 C18 -71.1(2) . . . . ? 
C2 C3 C17 C18 103.2(2) . . . . ? 
C4 C3 C17 C25 113.0(2) . . . . ? 
C2 C3 C17 C25 -72.7(2) . . . . ? 
C25 C17 C18 O6 176.92(18) . . . . ? 
C3 C17 C18 O6 1.1(3) . . . . ? 
C25 C17 C18 C19 -1.8(3) . . . . ? 
C3 C17 C18 C19 -177.59(16) . . . . ? 
O6 C18 C19 C24 -176.33(17) . . . . ? 
C17 C18 C19 C24 2.5(3) . . . . ? 
O6 C18 C19 C20 1.0(3) . . . . ? 
C17 C18 C19 C20 179.78(18) . . . . ? 
C24 C19 C20 C21 0.4(3) . . . . ? 
C18 C19 C20 C21 -176.9(2) . . . . ? 
C19 C20 C21 C22 -0.8(4) . . . . ? 
C20 C21 C22 C23 0.8(4) . . . . ? 
C21 C22 C23 C24 -0.4(4) . . . . ? 
C20 C19 C24 O7 -178.95(18) . . . . ? 
C18 C19 C24 O7 -1.5(3) . . . . ? 
C20 C19 C24 C23 0.0(3) . . . . ? 
C18 C19 C24 C23 177.5(2) . . . . ? 
C22 C23 C24 O7 179.0(2) . . . . ? 
C22 C23 C24 C19 0.0(4) . . . . ? 
C18 C17 C25 O5 -179.0(2) . . . . ? 
C3 C17 C25 O5 -3.0(3) . . . . ? 
C18 C17 C25 O7 0.1(3) . . . . ? 
C3 C17 C25 O7 176.04(16) . . . . ? 
C1 C2 C26 O1 -13.3(3) . . . . ? 
C3 C2 C26 O1 157.8(2) . . . . ? 
C1 C2 C26 O2 168.06(18) . . . . ? 
C3 C2 C26 O2 -20.9(3) . . . . ? 
N1 C1 C29 O3 -51.8(3) . . . . ? 
C2 C1 C29 O3 130.6(2) . . . . ? 
N1 C1 C29 O4 125.95(19) . . . . ? 
C2 C1 C29 O4 -51.6(3) . . . . ? 
O1 C26 O2 C27 -8.0(3) . . . . ? 
C2 C26 O2 C27 170.7(2) . . . . ? 
C28 C27 O2 C26 177.3(3) . . . . ? 
O3 C29 O4 C30 -9.4(3) . . . . ? 
C1 C29 O4 C30 172.8(2) . . . . ? 
C31 C30 O4 C29 177.6(2) . . . . ? 
C19 C24 O7 C25 -0.2(3) . . . . ? 
C23 C24 O7 C25 -179.2(2) . . . . ? 
O5 C25 O7 C24 -179.91(18) . . . . ? 
C17 C25 O7 C24 0.9(3) . . . . ? 
  
_diffrn_measured_fraction_theta_max    0.993 
_diffrn_reflns_theta_full              28.28 
_diffrn_measured_fraction_theta_full   0.993 
_refine_diff_density_max    0.233 
_refine_diff_density_min   -0.238 
_refine_diff_density_rms    0.033 
