 
data_cu_d8v18020_0m 
  
_audit_creation_method            SHELXL-2013 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C30 H31 N5 O7' 
_chemical_formula_weight          573.60 
  
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' 
 'N'  'N'   0.0311   0.0180 
 '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' 
  
_space_group_crystal_system       orthorhombic 
_space_group_IT_number            20 
_space_group_name_H-M_alt         'C 2 2 21' 
_space_group_name_Hall            'C 2c 2' 
  
_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, z+1/2' 
 '-x, y, -z+1/2' 
 'x, -y, -z' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, -y+1/2, z+1/2' 
 '-x+1/2, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
  
_cell_length_a                    10.4443(3) 
_cell_length_b                    14.5326(4) 
_cell_length_c                    38.8497(10) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      5896.7(3) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     9830 
_cell_measurement_theta_min       4.548 
_cell_measurement_theta_max       140.150 
  
_exptl_crystal_description        prismatic 
_exptl_crystal_colour             colorless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.292 
_exptl_crystal_F_000              2416 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.200 
_exptl_crystal_size_mid           0.170 
_exptl_crystal_size_min           0.130 
_exptl_absorpt_coefficient_mu     0.775 
_shelx_estimated_absorpt_T_min    0.860 
_shelx_estimated_absorpt_T_max    0.906 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.6002 
_exptl_absorpt_correction_T_max   0.7533 
_exptl_absorpt_process_details    sadabs 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             35461 
_diffrn_reflns_av_unetI/netI      0.0413 
_diffrn_reflns_av_R_equivalents   0.0662 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -46 
_diffrn_reflns_limit_l_max        46 
_diffrn_reflns_theta_min          4.552 
_diffrn_reflns_theta_max          66.996 
_diffrn_reflns_theta_full         67.679 
_diffrn_measured_fraction_theta_max   0.997 
_diffrn_measured_fraction_theta_full  0.986 
_diffrn_reflns_Laue_measured_fraction_max    0.997 
_diffrn_reflns_Laue_measured_fraction_full   0.986 
_diffrn_reflns_point_group_measured_fraction_max   0.998 
_diffrn_reflns_point_group_measured_fraction_full  0.987 
_reflns_number_total              5273 
_reflns_number_gt                 5073 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.795 
_reflns_Friedel_fraction_max      0.999 
_reflns_Friedel_fraction_full     0.987 
  
_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        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick 2008)' 
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_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)+(0.0223P)²+5.7519P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    mixed 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00064(8) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2141 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
; 
_refine_ls_abs_structure_Flack    0.04(8) 
_chemical_absolute_configuration  ad 
_refine_ls_number_reflns          5273 
_refine_ls_number_parameters      388 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0450 
_refine_ls_R_factor_gt            0.0433 
_refine_ls_wR_factor_ref          0.1047 
_refine_ls_wR_factor_gt           0.1034 
_refine_ls_goodness_of_fit_ref    1.071 
_refine_ls_restrained_S_all       1.071 
_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 
N1 N 0.2661(3) 0.3351(2) 0.46738(7) 0.0479(7) Uani 1 1 d . . . . . 
N2 N 0.1553(3) 0.3032(3) 0.44982(8) 0.0556(9) Uani 1 1 d . . . . . 
N3 N 0.3928(3) 0.2911(2) 0.38722(7) 0.0420(7) Uani 1 1 d . . . . . 
N4 N 0.5536(3) 0.3195(2) 0.29455(7) 0.0382(6) Uani 1 1 d . . . . . 
N5 N 0.7701(3) 0.48557(19) 0.30587(7) 0.0408(7) Uani 1 1 d . . . . . 
O1 O 0.4674(3) 0.38982(19) 0.45244(6) 0.0511(6) Uani 1 1 d . . . . . 
O2 O 0.2923(3) 0.42825(18) 0.39152(6) 0.0486(6) Uani 1 1 d . . . . . 
O3 O 0.3555(2) 0.29252(16) 0.27396(5) 0.0398(5) Uani 1 1 d . . . . . 
O4 O 0.3726(2) 0.32434(18) 0.32895(5) 0.0441(6) Uani 1 1 d . . . . . 
O5 O 0.5588(3) 0.51787(18) 0.31715(7) 0.0546(7) Uani 1 1 d . . . . . 
O6 O 0.4616(3) 0.15081(17) 0.36811(6) 0.0546(7) Uani 1 1 d . . . . . 
O7 O 0.3571(3) 0.16781(18) 0.41915(6) 0.0523(7) Uani 1 1 d . . . . . 
C1 C 0.3622(4) 0.3600(3) 0.44570(9) 0.0443(8) Uani 1 1 d . . . . . 
C2 C 0.3065(4) 0.3441(3) 0.40924(8) 0.0450(8) Uani 1 1 d . . . . . 
C3 C 0.1766(4) 0.3060(3) 0.41752(9) 0.0526(10) Uani 1 1 d . . . . . 
C4 C 0.0827(5) 0.2801(4) 0.39076(11) 0.0750(14) Uani 1 1 d . . . . . 
H4A H 0.1100 0.2228 0.3797 0.112 Uiso 1 1 calc R U . . . 
H4B H 0.0774 0.3292 0.3735 0.112 Uiso 1 1 calc R U . . . 
H4C H -0.0015 0.2712 0.4014 0.112 Uiso 1 1 calc R U . . . 
C5 C 0.4070(4) 0.4426(3) 0.37180(9) 0.0464(8) Uani 1 1 d . . . . . 
H5A H 0.4750 0.4705 0.3862 0.056 Uiso 1 1 calc R U . . . 
H5B H 0.3902 0.4833 0.3519 0.056 Uiso 1 1 calc R U . . . 
C6 C 0.4458(4) 0.3463(2) 0.35987(8) 0.0403(8) Uani 1 1 d . . . . . 
C7 C 0.4267(3) 0.3120(2) 0.29772(8) 0.0358(7) Uani 1 1 d . . . . . 
C8 C 0.6390(3) 0.3580(2) 0.32024(8) 0.0362(7) Uani 1 1 d . . . . . 
C9 C 0.5891(3) 0.3308(2) 0.35538(8) 0.0384(7) Uani 1 1 d . . . . . 
H9A H 0.6354 0.3666 0.3731 0.046 Uiso 1 1 calc R U . . . 
H9B H 0.6081 0.2649 0.3593 0.046 Uiso 1 1 calc R U . . . 
C10 C 0.6490(4) 0.4641(2) 0.31472(8) 0.0393(7) Uani 1 1 d . . . . . 
C11 C 0.8483(3) 0.4061(2) 0.30475(8) 0.0378(7) Uani 1 1 d . . . . . 
C12 C 0.7754(3) 0.3292(2) 0.31350(8) 0.0359(7) Uani 1 1 d . . . . . 
C13 C 0.8308(4) 0.2430(2) 0.31388(9) 0.0433(8) Uani 1 1 d . . . . . 
H13 H 0.7822 0.1903 0.3202 0.052 Uiso 1 1 calc R U . . . 
C14 C 0.9595(4) 0.2347(3) 0.30484(9) 0.0482(9) Uani 1 1 d . . . . . 
H14 H 0.9992 0.1759 0.3047 0.058 Uiso 1 1 calc R U . . . 
C15 C 1.0293(4) 0.3116(3) 0.29607(10) 0.0528(9) Uani 1 1 d . . . . . 
H15 H 1.1168 0.3047 0.2899 0.063 Uiso 1 1 calc R U . . . 
C16 C 0.9752(4) 0.3991(3) 0.29599(9) 0.0477(8) Uani 1 1 d . . . . . 
H16 H 1.0242 0.4519 0.2901 0.057 Uiso 1 1 calc R U . . . 
C17 C 0.8057(4) 0.5766(2) 0.29320(9) 0.0459(8) Uani 1 1 d . . . . . 
H17A H 0.8971 0.5880 0.2985 0.055 Uiso 1 1 calc R U . . . 
H17B H 0.7544 0.6237 0.3054 0.055 Uiso 1 1 calc R U . . . 
C18 C 0.7849(5) 0.5861(3) 0.25518(10) 0.0589(11) Uani 1 1 d . . . . . 
H18 H 0.8072 0.6436 0.2452 0.071 Uiso 1 1 calc R U . . . 
C19 C 0.7397(5) 0.5241(3) 0.23457(10) 0.0604(11) Uani 1 1 d . . . . . 
H19A H 0.7160 0.4654 0.2433 0.073 Uiso 1 1 calc R U . . . 
H19B H 0.7303 0.5372 0.2107 0.073 Uiso 1 1 calc R U . . . 
C20 C 0.4100(4) 0.1969(3) 0.38954(8) 0.0465(9) Uani 1 1 d . . . . . 
C21 C 0.3498(5) 0.0684(3) 0.42782(10) 0.0640(12) Uani 1 1 d . . . . . 
C22 C 0.2819(7) 0.0169(4) 0.39984(14) 0.095(2) Uani 1 1 d . . . . . 
H22A H 0.1996 0.0466 0.3950 0.142 Uiso 1 1 calc R U . . . 
H22B H 0.2669 -0.0467 0.4073 0.142 Uiso 1 1 calc R U . . . 
H22C H 0.3346 0.0169 0.3790 0.142 Uiso 1 1 calc R U . . . 
C23 C 0.4845(6) 0.0321(3) 0.43400(15) 0.0882(17) Uani 1 1 d . . . . . 
H23A H 0.5319 0.0317 0.4122 0.132 Uiso 1 1 calc R U . . . 
H23B H 0.4798 -0.0306 0.4432 0.132 Uiso 1 1 calc R U . . . 
H23C H 0.5286 0.0719 0.4506 0.132 Uiso 1 1 calc R U . . . 
C24 C 0.2717(8) 0.0713(4) 0.46044(14) 0.103(2) Uani 1 1 d . . . . . 
H24A H 0.3181 0.1063 0.4780 0.155 Uiso 1 1 calc R U . . . 
H24B H 0.2570 0.0084 0.4687 0.155 Uiso 1 1 calc R U . . . 
H24C H 0.1893 0.1010 0.4558 0.155 Uiso 1 1 calc R U . . . 
C25 C 0.2676(4) 0.3295(3) 0.50387(9) 0.0452(8) Uani 1 1 d . . . . . 
C26 C 0.3545(4) 0.3820(3) 0.52251(9) 0.0521(9) Uani 1 1 d . . . . . 
H26 H 0.4126 0.4216 0.5109 0.063 Uiso 1 1 calc R U . . . 
C27 C 0.3559(5) 0.3761(3) 0.55795(9) 0.0561(10) Uani 1 1 d . . . . . 
H27 H 0.4134 0.4134 0.5707 0.067 Uiso 1 1 calc R U . . . 
C28 C 0.2752(4) 0.3170(3) 0.57494(9) 0.0574(10) Uani 1 1 d . . . . . 
H28 H 0.2782 0.3125 0.5993 0.069 Uiso 1 1 calc R U . . . 
C29 C 0.1892(4) 0.2639(3) 0.55638(9) 0.0553(10) Uani 1 1 d . . . . . 
H29 H 0.1326 0.2234 0.5681 0.066 Uiso 1 1 calc R U . . . 
C30 C 0.1856(4) 0.2699(3) 0.52064(9) 0.0499(9) Uani 1 1 d . . . . . 
H30 H 0.1271 0.2332 0.5079 0.060 Uiso 1 1 calc R U . . . 
H4 H 0.572(4) 0.310(3) 0.2739(11) 0.051(11) Uiso 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 
N1 C1 1.360(5) . ? 
N1 C25 1.420(4) . ? 
N1 N2 1.421(4) . ? 
N2 C3 1.275(5) . ? 
N3 C20 1.384(5) . ? 
N3 C6 1.442(4) . ? 
N3 C2 1.462(5) . ? 
N4 C7 1.336(4) . ? 
N4 C8 1.451(4) . ? 
N4 H4 0.83(4) . ? 
N5 C10 1.347(5) . ? 
N5 C11 1.416(4) . ? 
N5 C17 1.460(4) . ? 
O1 C1 1.209(5) . ? 
O2 C2 1.411(4) . ? 
O2 C5 1.438(4) . ? 
O3 C7 1.219(4) . ? 
O4 C7 1.350(4) . ? 
O4 C6 1.459(4) . ? 
O5 C10 1.227(4) . ? 
O6 C20 1.196(5) . ? 
O7 C20 1.344(4) . ? 
O7 C21 1.486(5) . ? 
C1 C2 1.549(5) . ? 
C2 C3 1.501(5) . ? 
C3 C4 1.478(5) . ? 
C4 H4A 0.9800 . ? 
C4 H4B 0.9800 . ? 
C4 H4C 0.9800 . ? 
C5 C6 1.528(5) . ? 
C5 H5A 0.9900 . ? 
C5 H5B 0.9900 . ? 
C6 C9 1.524(5) . ? 
C8 C12 1.508(5) . ? 
C8 C9 1.514(4) . ? 
C8 C10 1.560(4) . ? 
C9 H9A 0.9900 . ? 
C9 H9B 0.9900 . ? 
C11 C16 1.373(5) . ? 
C11 C12 1.394(5) . ? 
C12 C13 1.380(5) . ? 
C13 C14 1.395(6) . ? 
C13 H13 0.9500 . ? 
C14 C15 1.376(6) . ? 
C14 H14 0.9500 . ? 
C15 C16 1.392(6) . ? 
C15 H15 0.9500 . ? 
C16 H16 0.9500 . ? 
C17 C18 1.499(5) . ? 
C17 H17A 0.9900 . ? 
C17 H17B 0.9900 . ? 
C18 C19 1.295(6) . ? 
C18 H18 0.9500 . ? 
C19 H19A 0.9500 . ? 
C19 H19B 0.9500 . ? 
C21 C22 1.498(6) . ? 
C21 C24 1.507(7) . ? 
C21 C23 1.522(8) . ? 
C22 H22A 0.9800 . ? 
C22 H22B 0.9800 . ? 
C22 H22C 0.9800 . ? 
C23 H23A 0.9800 . ? 
C23 H23B 0.9800 . ? 
C23 H23C 0.9800 . ? 
C24 H24A 0.9800 . ? 
C24 H24B 0.9800 . ? 
C24 H24C 0.9800 . ? 
C25 C30 1.382(5) . ? 
C25 C26 1.388(6) . ? 
C26 C27 1.379(5) . ? 
C26 H26 0.9500 . ? 
C27 C28 1.373(6) . ? 
C27 H27 0.9500 . ? 
C28 C29 1.386(6) . ? 
C28 H28 0.9500 . ? 
C29 C30 1.392(5) . ? 
C29 H29 0.9500 . ? 
C30 H30 0.9500 . ? 
  
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 C25 128.7(3) . . ? 
C1 N1 N2 113.0(3) . . ? 
C25 N1 N2 118.0(3) . . ? 
C3 N2 N1 108.6(3) . . ? 
C20 N3 C6 123.3(3) . . ? 
C20 N3 C2 124.3(3) . . ? 
C6 N3 C2 111.9(3) . . ? 
C7 N4 C8 125.3(3) . . ? 
C7 N4 H4 107(3) . . ? 
C8 N4 H4 126(3) . . ? 
C10 N5 C11 111.1(3) . . ? 
C10 N5 C17 122.4(3) . . ? 
C11 N5 C17 125.6(3) . . ? 
C2 O2 C5 107.3(3) . . ? 
C7 O4 C6 123.3(3) . . ? 
C20 O7 C21 121.4(3) . . ? 
O1 C1 N1 129.2(3) . . ? 
O1 C1 C2 126.3(3) . . ? 
N1 C1 C2 104.5(3) . . ? 
O2 C2 N3 103.7(3) . . ? 
O2 C2 C3 109.2(3) . . ? 
N3 C2 C3 119.2(3) . . ? 
O2 C2 C1 110.9(3) . . ? 
N3 C2 C1 112.5(3) . . ? 
C3 C2 C1 101.5(3) . . ? 
N2 C3 C4 124.6(4) . . ? 
N2 C3 C2 112.4(3) . . ? 
C4 C3 C2 122.9(3) . . ? 
C3 C4 H4A 109.5 . . ? 
C3 C4 H4B 109.5 . . ? 
H4A C4 H4B 109.5 . . ? 
C3 C4 H4C 109.5 . . ? 
H4A C4 H4C 109.5 . . ? 
H4B C4 H4C 109.5 . . ? 
O2 C5 C6 104.5(3) . . ? 
O2 C5 H5A 110.9 . . ? 
C6 C5 H5A 110.9 . . ? 
O2 C5 H5B 110.9 . . ? 
C6 C5 H5B 110.9 . . ? 
H5A C5 H5B 108.9 . . ? 
N3 C6 O4 106.5(3) . . ? 
N3 C6 C9 112.2(3) . . ? 
O4 C6 C9 112.8(3) . . ? 
N3 C6 C5 100.6(3) . . ? 
O4 C6 C5 108.2(3) . . ? 
C9 C6 C5 115.5(3) . . ? 
O3 C7 N4 123.7(3) . . ? 
O3 C7 O4 117.1(3) . . ? 
N4 C7 O4 119.2(3) . . ? 
N4 C8 C12 110.7(3) . . ? 
N4 C8 C9 107.9(3) . . ? 
C12 C8 C9 114.2(3) . . ? 
N4 C8 C10 109.1(3) . . ? 
C12 C8 C10 100.8(3) . . ? 
C9 C8 C10 113.9(3) . . ? 
C8 C9 C6 113.8(3) . . ? 
C8 C9 H9A 108.8 . . ? 
C6 C9 H9A 108.8 . . ? 
C8 C9 H9B 108.8 . . ? 
C6 C9 H9B 108.8 . . ? 
H9A C9 H9B 107.7 . . ? 
O5 C10 N5 126.4(3) . . ? 
O5 C10 C8 124.5(3) . . ? 
N5 C10 C8 109.1(3) . . ? 
C16 C11 C12 121.9(3) . . ? 
C16 C11 N5 128.7(3) . . ? 
C12 C11 N5 109.4(3) . . ? 
C13 C12 C11 120.1(3) . . ? 
C13 C12 C8 130.3(3) . . ? 
C11 C12 C8 109.6(3) . . ? 
C12 C13 C14 118.6(3) . . ? 
C12 C13 H13 120.7 . . ? 
C14 C13 H13 120.7 . . ? 
C15 C14 C13 120.2(3) . . ? 
C15 C14 H14 119.9 . . ? 
C13 C14 H14 119.9 . . ? 
C14 C15 C16 121.8(4) . . ? 
C14 C15 H15 119.1 . . ? 
C16 C15 H15 119.1 . . ? 
C11 C16 C15 117.3(4) . . ? 
C11 C16 H16 121.4 . . ? 
C15 C16 H16 121.4 . . ? 
N5 C17 C18 112.3(3) . . ? 
N5 C17 H17A 109.1 . . ? 
C18 C17 H17A 109.1 . . ? 
N5 C17 H17B 109.1 . . ? 
C18 C17 H17B 109.1 . . ? 
H17A C17 H17B 107.9 . . ? 
C19 C18 C17 126.7(4) . . ? 
C19 C18 H18 116.7 . . ? 
C17 C18 H18 116.7 . . ? 
C18 C19 H19A 120.0 . . ? 
C18 C19 H19B 120.0 . . ? 
H19A C19 H19B 120.0 . . ? 
O6 C20 O7 127.2(3) . . ? 
O6 C20 N3 124.5(3) . . ? 
O7 C20 N3 108.2(3) . . ? 
O7 C21 C22 110.2(4) . . ? 
O7 C21 C24 101.0(4) . . ? 
C22 C21 C24 111.6(5) . . ? 
O7 C21 C23 108.9(4) . . ? 
C22 C21 C23 112.3(5) . . ? 
C24 C21 C23 112.2(5) . . ? 
C21 C22 H22A 109.5 . . ? 
C21 C22 H22B 109.5 . . ? 
H22A C22 H22B 109.5 . . ? 
C21 C22 H22C 109.5 . . ? 
H22A C22 H22C 109.5 . . ? 
H22B C22 H22C 109.5 . . ? 
C21 C23 H23A 109.5 . . ? 
C21 C23 H23B 109.5 . . ? 
H23A C23 H23B 109.5 . . ? 
C21 C23 H23C 109.5 . . ? 
H23A C23 H23C 109.5 . . ? 
H23B C23 H23C 109.5 . . ? 
C21 C24 H24A 109.5 . . ? 
C21 C24 H24B 109.5 . . ? 
H24A C24 H24B 109.5 . . ? 
C21 C24 H24C 109.5 . . ? 
H24A C24 H24C 109.5 . . ? 
H24B C24 H24C 109.5 . . ? 
C30 C25 C26 120.2(3) . . ? 
C30 C25 N1 119.9(3) . . ? 
C26 C25 N1 119.8(3) . . ? 
C27 C26 C25 119.6(4) . . ? 
C27 C26 H26 120.2 . . ? 
C25 C26 H26 120.2 . . ? 
C28 C27 C26 120.8(4) . . ? 
C28 C27 H27 119.6 . . ? 
C26 C27 H27 119.6 . . ? 
C27 C28 C29 119.7(3) . . ? 
C27 C28 H28 120.1 . . ? 
C29 C28 H28 120.1 . . ? 
C28 C29 C30 120.2(4) . . ? 
C28 C29 H29 119.9 . . ? 
C30 C29 H29 119.9 . . ? 
C25 C30 C29 119.5(4) . . ? 
C25 C30 H30 120.3 . . ? 
C29 C30 H30 120.3 . . ? 
  
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 
C1 N1 N2 C3 0.3(5) . . . . ? 
C25 N1 N2 C3 -174.2(4) . . . . ? 
C25 N1 C1 O1 -6.5(7) . . . . ? 
N2 N1 C1 O1 179.7(4) . . . . ? 
C25 N1 C1 C2 175.0(4) . . . . ? 
N2 N1 C1 C2 1.2(4) . . . . ? 
C5 O2 C2 N3 -27.9(3) . . . . ? 
C5 O2 C2 C3 -156.0(3) . . . . ? 
C5 O2 C2 C1 93.0(3) . . . . ? 
C20 N3 C2 O2 -163.5(3) . . . . ? 
C6 N3 C2 O2 9.1(4) . . . . ? 
C20 N3 C2 C3 -41.9(5) . . . . ? 
C6 N3 C2 C3 130.7(3) . . . . ? 
C20 N3 C2 C1 76.6(4) . . . . ? 
C6 N3 C2 C1 -110.8(3) . . . . ? 
O1 C1 C2 O2 -64.7(5) . . . . ? 
N1 C1 C2 O2 113.8(3) . . . . ? 
O1 C1 C2 N3 50.9(5) . . . . ? 
N1 C1 C2 N3 -130.6(3) . . . . ? 
O1 C1 C2 C3 179.4(4) . . . . ? 
N1 C1 C2 C3 -2.1(4) . . . . ? 
N1 N2 C3 C4 -178.6(4) . . . . ? 
N1 N2 C3 C2 -1.8(5) . . . . ? 
O2 C2 C3 N2 -114.7(4) . . . . ? 
N3 C2 C3 N2 126.5(4) . . . . ? 
C1 C2 C3 N2 2.5(5) . . . . ? 
O2 C2 C3 C4 62.1(5) . . . . ? 
N3 C2 C3 C4 -56.7(6) . . . . ? 
C1 C2 C3 C4 179.3(4) . . . . ? 
C2 O2 C5 C6 36.0(3) . . . . ? 
C20 N3 C6 O4 71.8(4) . . . . ? 
C2 N3 C6 O4 -100.9(3) . . . . ? 
C20 N3 C6 C9 -52.2(4) . . . . ? 
C2 N3 C6 C9 135.2(3) . . . . ? 
C20 N3 C6 C5 -175.5(3) . . . . ? 
C2 N3 C6 C5 11.8(4) . . . . ? 
C7 O4 C6 N3 -137.7(3) . . . . ? 
C7 O4 C6 C9 -14.2(4) . . . . ? 
C7 O4 C6 C5 114.8(3) . . . . ? 
O2 C5 C6 N3 -28.1(3) . . . . ? 
O2 C5 C6 O4 83.3(3) . . . . ? 
O2 C5 C6 C9 -149.2(3) . . . . ? 
C8 N4 C7 O3 168.4(3) . . . . ? 
C8 N4 C7 O4 -13.2(5) . . . . ? 
C6 O4 C7 O3 178.9(3) . . . . ? 
C6 O4 C7 N4 0.5(5) . . . . ? 
C7 N4 C8 C12 162.1(3) . . . . ? 
C7 N4 C8 C9 36.5(4) . . . . ? 
C7 N4 C8 C10 -87.8(4) . . . . ? 
N4 C8 C9 C6 -47.2(4) . . . . ? 
C12 C8 C9 C6 -170.7(3) . . . . ? 
C10 C8 C9 C6 74.2(4) . . . . ? 
N3 C6 C9 C8 158.7(3) . . . . ? 
O4 C6 C9 C8 38.4(4) . . . . ? 
C5 C6 C9 C8 -86.7(3) . . . . ? 
C11 N5 C10 O5 -178.4(3) . . . . ? 
C17 N5 C10 O5 -8.7(6) . . . . ? 
C11 N5 C10 C8 -0.5(4) . . . . ? 
C17 N5 C10 C8 169.2(3) . . . . ? 
N4 C8 C10 O5 62.5(4) . . . . ? 
C12 C8 C10 O5 179.1(3) . . . . ? 
C9 C8 C10 O5 -58.2(5) . . . . ? 
N4 C8 C10 N5 -115.4(3) . . . . ? 
C12 C8 C10 N5 1.2(3) . . . . ? 
C9 C8 C10 N5 123.9(3) . . . . ? 
C10 N5 C11 C16 178.1(3) . . . . ? 
C17 N5 C11 C16 8.9(5) . . . . ? 
C10 N5 C11 C12 -0.5(4) . . . . ? 
C17 N5 C11 C12 -169.7(3) . . . . ? 
C16 C11 C12 C13 0.7(5) . . . . ? 
N5 C11 C12 C13 179.4(3) . . . . ? 
C16 C11 C12 C8 -177.5(3) . . . . ? 
N5 C11 C12 C8 1.2(3) . . . . ? 
N4 C8 C12 C13 -63.9(4) . . . . ? 
C9 C8 C12 C13 58.2(4) . . . . ? 
C10 C8 C12 C13 -179.3(3) . . . . ? 
N4 C8 C12 C11 114.0(3) . . . . ? 
C9 C8 C12 C11 -124.0(3) . . . . ? 
C10 C8 C12 C11 -1.4(3) . . . . ? 
C11 C12 C13 C14 -1.0(5) . . . . ? 
C8 C12 C13 C14 176.7(3) . . . . ? 
C12 C13 C14 C15 0.6(5) . . . . ? 
C13 C14 C15 C16 0.2(6) . . . . ? 
C12 C11 C16 C15 0.1(5) . . . . ? 
N5 C11 C16 C15 -178.3(3) . . . . ? 
C14 C15 C16 C11 -0.6(5) . . . . ? 
C10 N5 C17 C18 -85.2(4) . . . . ? 
C11 N5 C17 C18 83.0(4) . . . . ? 
N5 C17 C18 C19 0.7(7) . . . . ? 
C21 O7 C20 O6 -4.1(6) . . . . ? 
C21 O7 C20 N3 174.6(4) . . . . ? 
C6 N3 C20 O6 -5.8(6) . . . . ? 
C2 N3 C20 O6 165.9(4) . . . . ? 
C6 N3 C20 O7 175.4(3) . . . . ? 
C2 N3 C20 O7 -12.9(5) . . . . ? 
C20 O7 C21 C22 -55.9(6) . . . . ? 
C20 O7 C21 C24 -174.0(4) . . . . ? 
C20 O7 C21 C23 67.8(5) . . . . ? 
C1 N1 C25 C30 -153.4(4) . . . . ? 
N2 N1 C25 C30 20.1(5) . . . . ? 
C1 N1 C25 C26 24.6(6) . . . . ? 
N2 N1 C25 C26 -161.9(4) . . . . ? 
C30 C25 C26 C27 -1.8(6) . . . . ? 
N1 C25 C26 C27 -179.8(4) . . . . ? 
C25 C26 C27 C28 2.0(7) . . . . ? 
C26 C27 C28 C29 -1.4(7) . . . . ? 
C27 C28 C29 C30 0.6(7) . . . . ? 
C26 C25 C30 C29 1.1(6) . . . . ? 
N1 C25 C30 C29 179.1(4) . . . . ? 
C28 C29 C30 C25 -0.5(6) . . . . ? 
  
_refine_diff_density_max    0.154 
_refine_diff_density_min   -0.166 
_refine_diff_density_rms    0.035 
  
_shelxl_version_number 2013-4 
  
  
  
