 
data_ls216 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C30 H38 N6 O9' 
_chemical_formula_weight          626.66 
 
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' 
 
_symmetry_cell_setting            triclinic 
_symmetry_space_group_name_H-M    P-1 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    7.442(1) 
_cell_length_b                    12.755(2) 
_cell_length_c                    18.706(1) 
_cell_angle_alpha                 74.310(9) 
_cell_angle_beta                  82.691(6) 
_cell_angle_gamma                 76.120(11) 
_cell_volume                      1655.9(3) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     4459 
_cell_measurement_theta_min       2.83 
_cell_measurement_theta_max       26.51 
 
_exptl_crystal_description        plate 
_exptl_crystal_colour             'dark red'
_exptl_crystal_size_max           0.28 
_exptl_crystal_size_mid           0.19 
_exptl_crystal_size_min           0.12 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.257 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              664 
_exptl_absorpt_coefficient_mu     0.094 
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9741 
_exptl_absorpt_correction_T_max   0.9888 
_exptl_absorpt_process_details    'scalepack' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   'horizontally mounted graphite crystal'
_diffrn_measurement_device_type   'KappaCCD'
_diffrn_measurement_method        'CCD'
_diffrn_detector_area_resol_mean  9 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             40433 
_diffrn_reflns_av_R_equivalents   0.0449 
_diffrn_reflns_av_sigmaI/netI     0.0375 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          2.83 
_diffrn_reflns_theta_max          26.51 
_reflns_number_total              6870 
_reflns_number_gt                 4459 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement        'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction         'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_structure_solution     'SHELXS (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL (Sheldrick, 2008)' 
_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)+(0.0711P)²+0.3568P] 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          6870 
_refine_ls_number_parameters      422 
_refine_ls_number_restraints      2 
_refine_ls_R_factor_all           0.0871 
_refine_ls_R_factor_gt            0.0504 
_refine_ls_wR_factor_ref          0.1464 
_refine_ls_wR_factor_gt           0.1252 
_refine_ls_goodness_of_fit_ref    1.020 
_refine_ls_restrained_S_all       1.019 
_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 
C1 C 0.3268(2) 0.48618(14) -0.06172(10) 0.0448(4) Uani 1 1 d . . . 
H1 H 0.2945 0.5532 -0.0972 0.054 Uiso 1 1 calc R . . 
C2 C 0.2551(2) 0.47913(13) 0.01018(9) 0.0401(4) Uani 1 1 d . . . 
C3 C 0.2974(2) 0.37585(13) 0.06538(9) 0.0388(4) Uani 1 1 d . . . 
C4 C 0.4162(2) 0.28787(13) 0.04240(10) 0.0429(4) Uani 1 1 d . . . 
H4 H 0.4430 0.2197 0.0773 0.052 Uiso 1 1 calc R . . 
C5 C 0.4985(2) 0.29428(13) -0.02930(10) 0.0428(4) Uani 1 1 d . . . 
C6 C 0.4438(2) 0.39835(14) -0.08306(9) 0.0451(4) Uani 1 1 d . . . 
N7 N 0.1372(2) 0.57677(11) 0.02584(9) 0.0469(4) Uani 1 1 d . . . 
O8 O 0.1095(2) 0.66323(10) -0.02317(8) 0.0678(4) Uani 1 1 d . . . 
O9 O 0.0626(2) 0.57318(11) 0.08898(8) 0.0688(4) Uani 1 1 d . . . 
N10 N 0.2269(2) 0.36294(11) 0.13629(8) 0.0466(4) Uani 1 1 d . . . 
H10 H 0.1460 0.4177 0.1474 0.056 Uiso 1 1 calc R . . 
C11 C 0.2774(2) 0.26444(14) 0.19432(9) 0.0424(4) Uani 1 1 d . . . 
C12 C 0.1479(2) 0.20260(15) 0.22930(10) 0.0465(4) Uani 1 1 d . . . 
C13 C 0.1999(3) 0.10934(16) 0.28678(10) 0.0533(5) Uani 1 1 d . . . 
H13 H 0.1123 0.0683 0.3110 0.064 Uiso 1 1 calc R . . 
C14 C 0.3789(2) 0.07609(15) 0.30889(10) 0.0487(4) Uani 1 1 d . . . 
C15 C 0.5074(3) 0.13831(16) 0.27216(11) 0.0554(5) Uani 1 1 d . . . 
H15 H 0.6295 0.1163 0.2856 0.066 Uiso 1 1 calc R . . 
C16 C 0.4563(3) 0.23151(16) 0.21657(11) 0.0541(5) Uani 1 1 d . . . 
H16 H 0.5433 0.2735 0.1933 0.065 Uiso 1 1 calc R . . 
C17 C -0.0472(3) 0.23430(19) 0.20593(13) 0.0690(6) Uani 1 1 d . . . 
H17A H -0.1135 0.2983 0.2232 0.103 Uiso 1 1 calc R . . 
H17B H -0.1075 0.1732 0.2270 0.103 Uiso 1 1 calc R . . 
H17C H -0.0456 0.2518 0.1526 0.103 Uiso 1 1 calc R . . 
N18 N 0.4414(2) -0.01697(14) 0.36669(9) 0.0618(5) Uani 1 1 d . . . 
H18 H 0.5586 -0.0336 0.3725 0.074 Uiso 1 1 calc R . . 
C19 C 0.3397(3) -0.08351(18) 0.41428(11) 0.0625(5) Uani 1 1 d . . . 
O20 O 0.1759(2) -0.07556(14) 0.41413(9) 0.0856(5) Uani 1 1 d . . . 
O21 O 0.4512(2) -0.15909(13) 0.46268(9) 0.0785(5) Uani 1 1 d . . . 
C22 C 0.3785(4) -0.24125(19) 0.52305(12) 0.0773(7) Uani 1 1 d . . . 
C23 C 0.3058(5) -0.3168(2) 0.49066(18) 0.1166(11) Uani 1 1 d . . . 
H23A H 0.2788 -0.3786 0.5297 0.175 Uiso 1 1 calc R . . 
H23B H 0.3974 -0.3440 0.4552 0.175 Uiso 1 1 calc R . . 
H23C H 0.1947 -0.2763 0.4663 0.175 Uiso 1 1 calc R . . 
C24 C 0.5513(5) -0.3031(3) 0.56350(18) 0.1255(12) Uani 1 1 d . . . 
H24A H 0.5980 -0.2525 0.5822 0.188 Uiso 1 1 calc R . . 
H24B H 0.6439 -0.3340 0.5297 0.188 Uiso 1 1 calc R . . 
H24C H 0.5219 -0.3622 0.6042 0.188 Uiso 1 1 calc R . . 
C25 C 0.2343(5) -0.1849(3) 0.57227(16) 0.1122(10) Uani 1 1 d . . . 
H25A H 0.2810 -0.1297 0.5861 0.168 Uiso 1 1 calc R . . 
H25B H 0.2054 -0.2393 0.6162 0.168 Uiso 1 1 calc R . . 
H25C H 0.1242 -0.1496 0.5460 0.168 Uiso 1 1 calc R . . 
N26 N 0.5037(3) 0.41487(14) -0.16055(9) 0.0628(5) Uani 1 1 d . . . 
O27 O 0.4598(3) 0.50713(13) -0.20215(9) 0.0947(6) Uani 1 1 d . . . 
O28 O 0.5946(3) 0.33560(14) -0.18371(9) 0.0942(6) Uani 1 1 d . . . 
N29 N 0.6231(2) 0.20819(12) -0.04733(9) 0.0517(4) Uani 1 1 d . . . 
H29 H 0.6619 0.2178 -0.0935 0.062 Uiso 1 1 calc R . . 
C30 C 0.6982(2) 0.10386(13) 0.00020(10) 0.0446(4) Uani 1 1 d . . . 
C31 C 0.7331(2) 0.00933(14) -0.02788(10) 0.0454(4) Uani 1 1 d . . . 
C32 C 0.8045(2) -0.09221(14) 0.01876(10) 0.0479(4) Uani 1 1 d . . . 
H32 H 0.8285 -0.1558 0.0008 0.057 Uiso 1 1 calc R . . 
C33 C 0.8418(2) -0.10308(14) 0.09141(10) 0.0473(4) Uani 1 1 d . . . 
C34 C 0.8151(2) -0.00804(14) 0.11715(11) 0.0487(4) Uani 1 1 d . . . 
H34 H 0.8435 -0.0133 0.1652 0.058 Uiso 1 1 calc R . . 
C35 C 0.7466(2) 0.09393(14) 0.07109(11) 0.0484(4) Uani 1 1 d . . . 
H35 H 0.7323 0.1579 0.0879 0.058 Uiso 1 1 calc R . . 
C36 C 0.6952(3) 0.01799(16) -0.10622(11) 0.0564(5) Uani 1 1 d . . . 
H36A H 0.7267 -0.0549 -0.1155 0.085 Uiso 1 1 calc R . . 
H36B H 0.7685 0.0650 -0.1401 0.085 Uiso 1 1 calc R . . 
H36C H 0.5660 0.0495 -0.1133 0.085 Uiso 1 1 calc R . . 
N37 N 0.9072(2) -0.21148(12) 0.13508(9) 0.0591(4) Uani 1 1 d . . . 
H37 H 0.9532 -0.2621 0.1115 0.071 Uiso 1 1 calc R . . 
C38 C 0.9054(3) -0.24415(17) 0.20956(12) 0.0659(6) Uani 1 1 d . . . 
O39 O 0.8681(3) -0.18314(14) 0.25054(10) 0.1084(7) Uani 1 1 d . . . 
O40 O 0.9518(2) -0.35497(11) 0.23080(8) 0.0733(4) Uani 1 1 d . . . 
C41 C 0.9534(4) -0.41478(18) 0.30952(13) 0.0796(7) Uani 1 1 d . . . 
C42 C 1.0135(5) -0.5345(2) 0.30468(16) 0.1127(11) Uani 1 1 d . . . 
H42A H 0.9265 -0.5510 0.2778 0.169 Uiso 1 1 calc R . . 
H42B H 1.0179 -0.5829 0.3539 0.169 Uiso 1 1 calc R . . 
H42C H 1.1343 -0.5458 0.2793 0.169 Uiso 1 1 calc R . . 
C43 C 1.0963(5) -0.3856(3) 0.34632(17) 0.1145(11) Uani 1 1 d . . . 
H43A H 1.2118 -0.3928 0.3168 0.172 Uiso 1 1 calc R . . 
H43B H 1.1132 -0.4352 0.3949 0.172 Uiso 1 1 calc R . . 
H43C H 1.0553 -0.3102 0.3508 0.172 Uiso 1 1 calc R . . 
C44 C 0.7598(5) -0.3912(3) 0.34559(19) 0.1295(13) Uani 1 1 d . . . 
H44A H 0.7238 -0.3138 0.3459 0.194 Uiso 1 1 calc R . . 
H44B H 0.7573 -0.4362 0.3958 0.194 Uiso 1 1 calc R . . 
H44C H 0.6751 -0.4084 0.3181 0.194 Uiso 1 1 calc R . . 
O50 O 0.8397(2) -0.06316(17) 0.35670(13) 0.0909(6) Uani 1 1 d D . . 
H50B H 0.934(3) -0.075(3) 0.3821(16) 0.121(11) Uiso 1 1 d D . . 
H50A H 0.880(5) -0.108(3) 0.3268(18) 0.148(14) Uiso 1 1 d 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 C6 1.363(2) . ? 
C1 C2 1.370(2) . ? 
C2 N7 1.419(2) . ? 
C2 C3 1.431(2) . ? 
C3 N10 1.345(2) . ? 
C3 C4 1.383(2) . ? 
C4 C5 1.392(2) . ? 
C5 N29 1.346(2) . ? 
C5 C6 1.436(2) . ? 
C6 N26 1.435(2) . ? 
N7 O8 1.2212(19) . ? 
N7 O9 1.2333(19) . ? 
N10 C11 1.427(2) . ? 
C11 C16 1.379(2) . ? 
C11 C12 1.380(2) . ? 
C12 C13 1.383(3) . ? 
C12 C17 1.499(3) . ? 
C13 C14 1.378(3) . ? 
C14 C15 1.385(3) . ? 
C14 N18 1.401(2) . ? 
C15 C16 1.362(3) . ? 
N18 C19 1.347(3) . ? 
C19 O20 1.199(2) . ? 
C19 O21 1.332(2) . ? 
O21 C22 1.464(3) . ? 
C22 C23 1.496(4) . ? 
C22 C25 1.501(4) . ? 
C22 C24 1.512(4) . ? 
N26 O27 1.217(2) . ? 
N26 O28 1.225(2) . ? 
N29 C30 1.415(2) . ? 
C30 C35 1.383(3) . ? 
C30 C31 1.398(2) . ? 
C31 C32 1.377(2) . ? 
C31 C36 1.497(3) . ? 
C32 C33 1.385(3) . ? 
C33 C34 1.384(2) . ? 
C33 N37 1.408(2) . ? 
C34 C35 1.372(2) . ? 
N37 C38 1.341(3) . ? 
C38 O39 1.198(3) . ? 
C38 O40 1.331(2) . ? 
O40 C41 1.464(3) . ? 
C41 C43 1.503(4) . ? 
C41 C44 1.509(4) . ? 
C41 C42 1.509(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 
C6 C1 C2 122.30(16) . . ? 
C1 C2 N7 117.09(15) . . ? 
C1 C2 C3 120.00(15) . . ? 
N7 C2 C3 122.90(15) . . ? 
N10 C3 C4 120.65(14) . . ? 
N10 C3 C2 122.72(15) . . ? 
C4 C3 C2 116.63(15) . . ? 
C3 C4 C5 124.56(15) . . ? 
N29 C5 C4 122.04(15) . . ? 
N29 C5 C6 121.76(16) . . ? 
C4 C5 C6 116.19(15) . . ? 
C1 C6 N26 117.01(15) . . ? 
C1 C6 C5 120.15(16) . . ? 
N26 C6 C5 122.83(16) . . ? 
O8 N7 O9 120.57(15) . . ? 
O8 N7 C2 119.96(15) . . ? 
O9 N7 C2 119.47(14) . . ? 
C3 N10 C11 124.43(14) . . ? 
C16 C11 C12 119.53(16) . . ? 
C16 C11 N10 119.83(15) . . ? 
C12 C11 N10 120.63(15) . . ? 
C11 C12 C13 119.21(16) . . ? 
C11 C12 C17 121.25(16) . . ? 
C13 C12 C17 119.54(16) . . ? 
C14 C13 C12 121.33(16) . . ? 
C13 C14 C15 118.51(16) . . ? 
C13 C14 N18 124.54(16) . . ? 
C15 C14 N18 116.94(16) . . ? 
C16 C15 C14 120.47(17) . . ? 
C15 C16 C11 120.93(16) . . ? 
C19 N18 C14 127.65(17) . . ? 
O20 C19 O21 125.40(19) . . ? 
O20 C19 N18 126.09(19) . . ? 
O21 C19 N18 108.50(18) . . ? 
C19 O21 C22 121.07(18) . . ? 
O21 C22 C23 109.2(2) . . ? 
O21 C22 C25 110.9(2) . . ? 
C23 C22 C25 112.4(3) . . ? 
O21 C22 C24 101.5(2) . . ? 
C23 C22 C24 110.9(3) . . ? 
C25 C22 C24 111.4(2) . . ? 
O27 N26 O28 121.41(17) . . ? 
O27 N26 C6 119.11(17) . . ? 
O28 N26 C6 119.46(16) . . ? 
C5 N29 C30 128.07(15) . . ? 
C35 C30 C31 119.66(16) . . ? 
C35 C30 N29 122.24(15) . . ? 
C31 C30 N29 118.01(16) . . ? 
C32 C31 C30 117.86(17) . . ? 
C32 C31 C36 120.95(16) . . ? 
C30 C31 C36 121.20(16) . . ? 
C31 C32 C33 122.41(16) . . ? 
C34 C33 C32 118.97(16) . . ? 
C34 C33 N37 123.46(17) . . ? 
C32 C33 N37 117.57(16) . . ? 
C35 C34 C33 119.32(18) . . ? 
C34 C35 C30 121.55(16) . . ? 
C38 N37 C33 126.96(16) . . ? 
O39 C38 O40 125.3(2) . . ? 
O39 C38 N37 125.32(19) . . ? 
O40 C38 N37 109.34(18) . . ? 
C38 O40 C41 121.58(17) . . ? 
O40 C41 C43 110.1(2) . . ? 
O40 C41 C44 109.1(2) . . ? 
C43 C41 C44 113.9(3) . . ? 
O40 C41 C42 101.62(19) . . ? 
C43 C41 C42 109.9(3) . . ? 
C44 C41 C42 111.6(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 
C6 C1 C2 N7 178.99(16) . . . . ? 
C6 C1 C2 C3 -2.1(3) . . . . ? 
C1 C2 C3 N10 -178.03(15) . . . . ? 
N7 C2 C3 N10 0.8(2) . . . . ? 
C1 C2 C3 C4 2.0(2) . . . . ? 
N7 C2 C3 C4 -179.24(15) . . . . ? 
N10 C3 C4 C5 -178.60(16) . . . . ? 
C2 C3 C4 C5 1.4(2) . . . . ? 
C3 C4 C5 N29 175.32(16) . . . . ? 
C3 C4 C5 C6 -4.4(3) . . . . ? 
C2 C1 C6 N26 177.63(16) . . . . ? 
C2 C1 C6 C5 -1.0(3) . . . . ? 
N29 C5 C6 C1 -175.60(16) . . . . ? 
C4 C5 C6 C1 4.1(2) . . . . ? 
N29 C5 C6 N26 5.8(3) . . . . ? 
C4 C5 C6 N26 -174.46(16) . . . . ? 
C1 C2 N7 O8 -2.8(2) . . . . ? 
C3 C2 N7 O8 178.34(15) . . . . ? 
C1 C2 N7 O9 176.77(16) . . . . ? 
C3 C2 N7 O9 -2.1(2) . . . . ? 
C4 C3 N10 C11 5.4(2) . . . . ? 
C2 C3 N10 C11 -174.58(15) . . . . ? 
C3 N10 C11 C16 64.5(2) . . . . ? 
C3 N10 C11 C12 -116.50(19) . . . . ? 
C16 C11 C12 C13 0.8(3) . . . . ? 
N10 C11 C12 C13 -178.16(17) . . . . ? 
C16 C11 C12 C17 -178.89(19) . . . . ? 
N10 C11 C12 C17 2.1(3) . . . . ? 
C11 C12 C13 C14 -1.1(3) . . . . ? 
C17 C12 C13 C14 178.63(19) . . . . ? 
C12 C13 C14 C15 0.0(3) . . . . ? 
C12 C13 C14 N18 179.74(19) . . . . ? 
C13 C14 C15 C16 1.4(3) . . . . ? 
N18 C14 C15 C16 -178.39(19) . . . . ? 
C14 C15 C16 C11 -1.7(3) . . . . ? 
C12 C11 C16 C15 0.5(3) . . . . ? 
N10 C11 C16 C15 179.53(18) . . . . ? 
C13 C14 N18 C19 -6.2(3) . . . . ? 
C15 C14 N18 C19 173.5(2) . . . . ? 
C14 N18 C19 O20 1.8(4) . . . . ? 
C14 N18 C19 O21 -177.2(2) . . . . ? 
O20 C19 O21 C22 -1.0(4) . . . . ? 
N18 C19 O21 C22 178.0(2) . . . . ? 
C19 O21 C22 C23 65.1(3) . . . . ? 
C19 O21 C22 C25 -59.2(3) . . . . ? 
C19 O21 C22 C24 -177.7(2) . . . . ? 
C1 C6 N26 O27 5.3(3) . . . . ? 
C5 C6 N26 O27 -176.05(19) . . . . ? 
C1 C6 N26 O28 -173.16(19) . . . . ? 
C5 C6 N26 O28 5.4(3) . . . . ? 
C4 C5 N29 C30 -3.8(3) . . . . ? 
C6 C5 N29 C30 175.90(16) . . . . ? 
C5 N29 C30 C35 -39.9(3) . . . . ? 
C5 N29 C30 C31 143.65(18) . . . . ? 
C35 C30 C31 C32 4.1(2) . . . . ? 
N29 C30 C31 C32 -179.36(15) . . . . ? 
C35 C30 C31 C36 -175.61(16) . . . . ? 
N29 C30 C31 C36 0.9(2) . . . . ? 
C30 C31 C32 C33 0.1(3) . . . . ? 
C36 C31 C32 C33 179.76(17) . . . . ? 
C31 C32 C33 C34 -3.3(3) . . . . ? 
C31 C32 C33 N37 177.38(16) . . . . ? 
C32 C33 C34 C35 2.3(3) . . . . ? 
N37 C33 C34 C35 -178.43(17) . . . . ? 
C33 C34 C35 C30 1.9(3) . . . . ? 
C31 C30 C35 C34 -5.2(3) . . . . ? 
N29 C30 C35 C34 178.43(16) . . . . ? 
C34 C33 N37 C38 19.6(3) . . . . ? 
C32 C33 N37 C38 -161.0(2) . . . . ? 
C33 N37 C38 O39 -9.7(4) . . . . ? 
C33 N37 C38 O40 170.43(18) . . . . ? 
O39 C38 O40 C41 2.9(4) . . . . ? 
N37 C38 O40 C41 -177.2(2) . . . . ? 
C38 O40 C41 C43 -63.5(3) . . . . ? 
C38 O40 C41 C44 62.1(3) . . . . ? 
C38 O40 C41 C42 -179.9(2) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              26.51 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    0.205 
_refine_diff_density_min   -0.207 
_refine_diff_density_rms    0.039 
