 
data_pvkv26
  
_audit_creation_method            'SHELXL-2014/7' 
_shelx_SHELXL_version_number      '2014/7' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C23 H27 N O5' 
_chemical_formula_sum 
 'C23 H27 N O5' 
_chemical_formula_weight          397.45 
  
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' 
  
_space_group_crystal_system       triclinic 
_space_group_IT_number            2 
_space_group_name_H-M_alt         'P -1' 
_space_group_name_Hall            '-P 1' 
  
_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' 
  
_cell_length_a                    11.035(3) 
_cell_length_b                    12.177(3) 
_cell_length_c                    17.248(4) 
_cell_angle_alpha                 90.577(4) 
_cell_angle_beta                  98.878(4) 
_cell_angle_gamma                 99.787(5) 
_cell_volume                      2254.9(9) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     2449 
_cell_measurement_theta_min       2.50 
_cell_measurement_theta_max       20.56 
  
_exptl_crystal_description        prism 
_exptl_crystal_colour             colorless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.171 
_exptl_crystal_F_000              848 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.05 
_exptl_crystal_size_mid           0.02 
_exptl_crystal_size_min           0.02 
_exptl_absorpt_coefficient_mu     0.082 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker D8 Quest' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             21605 
_diffrn_reflns_av_unetI/netI      0.1486 
_diffrn_reflns_av_R_equivalents   0.1490 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          1.196 
_diffrn_reflns_theta_max          25.027 
_diffrn_reflns_theta_full         25.000 
_diffrn_measured_fraction_theta_max   1.000 
_diffrn_measured_fraction_theta_full  1.000 
_diffrn_reflns_Laue_measured_fraction_max    1.000 
_diffrn_reflns_Laue_measured_fraction_full   1.000 
_diffrn_reflns_point_group_measured_fraction_max   1.000 
_diffrn_reflns_point_group_measured_fraction_full  1.000 
_reflns_number_total              7969 
_reflns_number_gt                 3546 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_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 APEX3' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick 2008)' 
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' 
_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)+(0.1240P)²+0.1745P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          7969 
_refine_ls_number_parameters      531 
_refine_ls_number_restraints      36 
_refine_ls_R_factor_all           0.2125 
_refine_ls_R_factor_gt            0.0873 
_refine_ls_wR_factor_ref          0.2837 
_refine_ls_wR_factor_gt           0.2050 
_refine_ls_goodness_of_fit_ref    1.077 
_refine_ls_restrained_S_all       1.100 
_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 
O1 O 0.4064(4) 0.0732(4) 0.5564(2) 0.0848(14) Uani 1 1 d . . . . . 
O2 O 0.2088(3) 0.0629(3) 0.7900(2) 0.0661(11) Uani 1 1 d . . . . . 
O3 O 0.4055(3) 0.1290(3) 0.8418(2) 0.0639(11) Uani 1 1 d . . . . . 
O4 O 0.5351(3) 0.2180(3) 0.6963(2) 0.0514(9) Uani 1 1 d . . . . . 
O5 O 0.3343(3) 0.2373(3) 0.6726(2) 0.0648(11) Uani 1 1 d . . . . . 
N1 N 0.4769(3) 0.0040(3) 0.7283(2) 0.0447(11) Uani 1 1 d . . . . . 
H1 H 0.5468 0.0355 0.7159 0.054 Uiso 1 1 calc R U . . . 
C1 C 0.3730(4) 0.0633(4) 0.7114(3) 0.0392(12) Uani 1 1 d . . . . . 
C2 C 0.2727(4) 0.0049(4) 0.6461(3) 0.0453(13) Uani 1 1 d . . . . . 
H2A H 0.2542 -0.0737 0.6570 0.054 Uiso 1 1 calc R U . . . 
H2B H 0.1973 0.0357 0.6465 0.054 Uiso 1 1 calc R U . . . 
C3 C 0.3086(5) 0.0159(4) 0.5657(3) 0.0505(13) Uani 1 1 d . . . . . 
C4 C 0.2225(5) -0.0413(4) 0.4968(3) 0.0478(13) Uani 1 1 d . . . . . 
C5 C 0.2597(6) -0.0384(5) 0.4241(3) 0.0672(16) Uani 1 1 d . . . . . 
H5 H 0.3398 -0.0035 0.4191 0.081 Uiso 1 1 calc R U . . . 
C6 C 0.1804(7) -0.0862(6) 0.3595(4) 0.0799(19) Uani 1 1 d . . . . . 
H6 H 0.2062 -0.0832 0.3106 0.096 Uiso 1 1 calc R U . . . 
C7 C 0.0626(7) -0.1388(5) 0.3664(4) 0.0748(18) Uani 1 1 d . . . . . 
H7 H 0.0086 -0.1717 0.3224 0.090 Uiso 1 1 calc R U . . . 
C8 C 0.0255(6) -0.1425(5) 0.4372(4) 0.0731(18) Uani 1 1 d . . . . . 
H8 H -0.0545 -0.1779 0.4418 0.088 Uiso 1 1 calc R U . . . 
C9 C 0.1047(5) -0.0947(5) 0.5030(3) 0.0619(16) Uani 1 1 d . . . . . 
H9 H 0.0782 -0.0986 0.5517 0.074 Uiso 1 1 calc R U . . . 
C10 C 0.4741(4) -0.0981(4) 0.7624(3) 0.0404(12) Uani 1 1 d . . . . . 
C11 C 0.3733(5) -0.1578(4) 0.7908(3) 0.0512(14) Uani 1 1 d . . . . . 
H11 H 0.3011 -0.1275 0.7899 0.061 Uiso 1 1 calc R U . . . 
C12 C 0.3787(6) -0.2611(5) 0.8203(3) 0.0604(15) Uani 1 1 d . . . . . 
H12 H 0.3094 -0.3002 0.8386 0.072 Uiso 1 1 calc R U . . . 
C13 C 0.4829(7) -0.3083(5) 0.8236(4) 0.0694(17) Uani 1 1 d . . . . . 
H13 H 0.4852 -0.3785 0.8439 0.083 Uiso 1 1 calc R U . . . 
C14 C 0.5827(6) -0.2504(5) 0.7968(4) 0.0721(18) Uani 1 1 d . . . . . 
H14 H 0.6541 -0.2818 0.7981 0.086 Uiso 1 1 calc R U . . . 
C15 C 0.5809(5) -0.1463(4) 0.7677(3) 0.0563(15) Uani 1 1 d . . . . . 
H15 H 0.6519 -0.1073 0.7512 0.068 Uiso 1 1 calc R U . . . 
C16 C 0.3174(5) 0.0825(4) 0.7852(3) 0.0450(13) Uani 1 1 d . . . . . 
C17 C 0.3729(6) 0.1735(7) 0.9137(4) 0.085(2) Uani 1 1 d . . . . . 
H17 H 0.2907 0.1952 0.9016 0.102 Uiso 1 1 calc R U . . . 
C18 C 0.3683(12) 0.0877(11) 0.9707(6) 0.193(6) Uani 1 1 d . . . . . 
H18A H 0.3248 0.0184 0.9456 0.290 Uiso 1 1 calc R U . . . 
H18B H 0.3255 0.1080 1.0116 0.290 Uiso 1 1 calc R U . . . 
H18C H 0.4515 0.0797 0.9928 0.290 Uiso 1 1 calc R U . . . 
C19 C 0.4686(8) 0.2753(8) 0.9408(5) 0.149(4) Uani 1 1 d . U . . . 
H19A H 0.4478 0.3085 0.9866 0.224 Uiso 1 1 calc R U . . . 
H19B H 0.4699 0.3280 0.8998 0.224 Uiso 1 1 calc R U . . . 
H19C H 0.5492 0.2543 0.9534 0.224 Uiso 1 1 calc R U . . . 
C20 C 0.4266(5) 0.1805(4) 0.6911(3) 0.0442(12) Uani 1 1 d . . . . . 
C21 C 0.3663(6) 0.3599(6) 0.6651(5) 0.088(2) Uani 1 1 d . . . . . 
H21 H 0.4557 0.3848 0.6823 0.105 Uiso 1 1 calc R U . . . 
C22 C 0.3347(9) 0.3790(7) 0.5815(5) 0.135(3) Uani 1 1 d . U . . . 
H22A H 0.3720 0.3307 0.5517 0.203 Uiso 1 1 calc R U . . . 
H22B H 0.3655 0.4552 0.5715 0.203 Uiso 1 1 calc R U . . . 
H22C H 0.2459 0.3636 0.5664 0.203 Uiso 1 1 calc R U . . . 
C23 C 0.2954(10) 0.4126(6) 0.7155(5) 0.141(4) Uani 1 1 d . . . . . 
H23A H 0.3152 0.4922 0.7126 0.211 Uiso 1 1 calc R U . . . 
H23B H 0.3168 0.3919 0.7688 0.211 Uiso 1 1 calc R U . . . 
H23C H 0.2079 0.3884 0.6982 0.211 Uiso 1 1 calc R U . . . 
O6 O 0.9637(3) 0.4501(4) 0.6275(2) 0.0755(13) Uani 1 1 d . . . . . 
O7 O 0.6750(3) 0.4823(3) 0.8095(2) 0.0606(11) Uani 1 1 d . . . . . 
O8 O 0.8475(3) 0.4957(4) 0.8968(2) 0.0734(12) Uani 1 1 d . . . . . 
O9 O 1.0655(4) 0.5744(3) 0.7827(2) 0.0709(12) Uani 1 1 d . . . . . 
O10 O 0.8902(4) 0.6330(3) 0.7276(3) 0.0702(12) Uani 1 1 d . . . . . 
N2 N 0.9441(3) 0.3701(4) 0.7963(2) 0.0488(11) Uani 1 1 d . . . . . 
H2 H 1.0225 0.3888 0.7951 0.059 Uiso 1 1 calc R U . . . 
C24 C 0.8664(4) 0.4483(4) 0.7671(3) 0.0396(12) Uani 1 1 d . . . . . 
C25 C 0.7842(4) 0.4102(4) 0.6889(3) 0.0421(12) Uani 1 1 d . . . . . 
H25A H 0.7398 0.3353 0.6937 0.051 Uiso 1 1 calc R U . . . 
H25B H 0.7228 0.4586 0.6779 0.051 Uiso 1 1 calc R U . . . 
C26 C 0.8534(5) 0.4103(4) 0.6209(3) 0.0472(13) Uani 1 1 d . . . . . 
C27 C 0.7839(4) 0.3654(4) 0.5428(3) 0.0401(12) Uani 1 1 d . . . . . 
C28 C 0.8380(5) 0.3831(4) 0.4766(3) 0.0525(14) Uani 1 1 d . . . . . 
H28 H 0.9198 0.4202 0.4811 0.063 Uiso 1 1 calc R U . . . 
C29 C 0.7740(6) 0.3472(5) 0.4042(3) 0.0582(15) Uani 1 1 d . . . . . 
H29 H 0.8125 0.3602 0.3600 0.070 Uiso 1 1 calc R U . . . 
C30 C 0.6543(6) 0.2927(5) 0.3962(3) 0.0622(16) Uani 1 1 d . . . . . 
H30 H 0.6104 0.2699 0.3467 0.075 Uiso 1 1 calc R U . . . 
C31 C 0.5991(6) 0.2717(5) 0.4610(3) 0.0660(16) Uani 1 1 d . . . . . 
H31 H 0.5177 0.2332 0.4556 0.079 Uiso 1 1 calc R U . . . 
C32 C 0.6629(5) 0.3070(5) 0.5344(3) 0.0552(14) Uani 1 1 d . . . . . 
H32 H 0.6248 0.2917 0.5785 0.066 Uiso 1 1 calc R U . . . 
C33 C 0.9054(4) 0.2681(4) 0.8262(3) 0.0422(12) Uani 1 1 d . . . . . 
C34 C 0.7828(4) 0.2264(4) 0.8356(3) 0.0483(13) Uani 1 1 d . . . . . 
H34 H 0.7209 0.2686 0.8207 0.058 Uiso 1 1 calc R U . . . 
C35 C 0.7528(5) 0.1238(5) 0.8665(3) 0.0611(15) Uani 1 1 d . . . . . 
H35 H 0.6712 0.0976 0.8736 0.073 Uiso 1 1 calc R U . . . 
C36 C 0.8438(6) 0.0591(5) 0.8873(4) 0.080(2) Uani 1 1 d . . . . . 
H36 H 0.8238 -0.0105 0.9081 0.096 Uiso 1 1 calc R U . . . 
C37 C 0.9640(6) 0.0991(6) 0.8765(4) 0.0782(19) Uani 1 1 d . . . . . 
H37 H 1.0253 0.0558 0.8899 0.094 Uiso 1 1 calc R U . . . 
C38 C 0.9947(5) 0.2011(5) 0.8467(3) 0.0574(15) Uani 1 1 d . . . . . 
H38 H 1.0766 0.2264 0.8399 0.069 Uiso 1 1 calc R U . . . 
C39 C 0.7830(5) 0.4774(4) 0.8257(3) 0.0443(12) Uani 1 1 d . . . . . 
C40 C 0.7822(7) 0.5261(8) 0.9603(4) 0.100(2) Uani 1 1 d . U . . . 
H40 H 0.6926 0.5169 0.9412 0.119 Uiso 1 1 calc R U . . . 
C41 C 0.8057(9) 0.4497(10) 1.0249(5) 0.170(5) Uani 1 1 d . . . . . 
H41A H 0.8930 0.4623 1.0457 0.255 Uiso 1 1 calc R U . . . 
H41B H 0.7801 0.3739 1.0053 0.255 Uiso 1 1 calc R U . . . 
H41C H 0.7594 0.4632 1.0657 0.255 Uiso 1 1 calc R U . . . 
C42 C 0.8303(11) 0.6402(9) 0.9818(6) 0.176(5) Uani 1 1 d . . . . . 
H42A H 0.7977 0.6609 1.0273 0.264 Uiso 1 1 calc R U . . . 
H42B H 0.8062 0.6859 0.9391 0.264 Uiso 1 1 calc R U . . . 
H42C H 0.9195 0.6507 0.9935 0.264 Uiso 1 1 calc R U . . . 
C43 C 0.9564(5) 0.5584(4) 0.7600(3) 0.0515(14) Uani 1 1 d . . . . . 
C44 C 0.9577(7) 0.7436(6) 0.7123(6) 0.103(3) Uani 1 1 d . U . . . 
H44 H 1.0382 0.7362 0.6973 0.123 Uiso 1 1 calc R U . . . 
C45 C 0.8765(10) 0.7830(8) 0.6441(7) 0.174(5) Uani 1 1 d . U . . . 
H45A H 0.8738 0.7364 0.5984 0.261 Uiso 1 1 calc R U . . . 
H45B H 0.9099 0.8587 0.6341 0.261 Uiso 1 1 calc R U . . . 
H45C H 0.7938 0.7792 0.6561 0.261 Uiso 1 1 calc R U . . . 
C46 C 0.9780(9) 0.8129(7) 0.7856(6) 0.154(4) Uani 1 1 d . U . . . 
H46A H 1.0274 0.8839 0.7785 0.232 Uiso 1 1 calc R U . . . 
H46B H 1.0206 0.7760 0.8276 0.232 Uiso 1 1 calc R U . . . 
H46C H 0.8990 0.8239 0.7983 0.232 Uiso 1 1 calc R U . . . 
  
  
_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 
O1 C3 1.215(6) . ? 
O2 C16 1.198(5) . ? 
O3 C16 1.315(6) . ? 
O3 C17 1.466(7) . ? 
O4 C20 1.196(5) . ? 
O5 C20 1.327(6) . ? 
O5 C21 1.486(7) . ? 
N1 C10 1.379(6) . ? 
N1 C1 1.450(5) . ? 
N1 H1 0.8600 . ? 
C1 C20 1.516(7) . ? 
C1 C16 1.526(7) . ? 
C1 C2 1.527(7) . ? 
C2 C3 1.502(7) . ? 
C2 H2A 0.9700 . ? 
C2 H2B 0.9700 . ? 
C3 C4 1.487(7) . ? 
C4 C9 1.371(7) . ? 
C4 C5 1.377(7) . ? 
C5 C6 1.365(8) . ? 
C5 H5 0.9300 . ? 
C6 C7 1.372(9) . ? 
C6 H6 0.9300 . ? 
C7 C8 1.345(8) . ? 
C7 H7 0.9300 . ? 
C8 C9 1.377(8) . ? 
C8 H8 0.9300 . ? 
C9 H9 0.9300 . ? 
C10 C11 1.381(7) . ? 
C10 C15 1.395(6) . ? 
C11 C12 1.369(7) . ? 
C11 H11 0.9300 . ? 
C12 C13 1.364(8) . ? 
C12 H12 0.9300 . ? 
C13 C14 1.350(8) . ? 
C13 H13 0.9300 . ? 
C14 C15 1.369(7) . ? 
C14 H14 0.9300 . ? 
C15 H15 0.9300 . ? 
C17 C18 1.442(11) . ? 
C17 C19 1.503(10) . ? 
C17 H17 0.9800 . ? 
C18 H18A 0.9600 . ? 
C18 H18B 0.9600 . ? 
C18 H18C 0.9600 . ? 
C19 H19A 0.9600 . ? 
C19 H19B 0.9600 . ? 
C19 H19C 0.9600 . ? 
C21 C22 1.460(10) . ? 
C21 C23 1.467(10) . ? 
C21 H21 0.9800 . ? 
C22 H22A 0.9600 . ? 
C22 H22B 0.9600 . ? 
C22 H22C 0.9600 . ? 
C23 H23A 0.9600 . ? 
C23 H23B 0.9600 . ? 
C23 H23C 0.9600 . ? 
O6 C26 1.219(6) . ? 
O7 C39 1.193(5) . ? 
O8 C39 1.316(6) . ? 
O8 C40 1.477(7) . ? 
O9 C43 1.189(6) . ? 
O10 C43 1.335(6) . ? 
O10 C44 1.471(8) . ? 
N2 C33 1.375(6) . ? 
N2 C24 1.432(6) . ? 
N2 H2 0.8600 . ? 
C24 C25 1.525(6) . ? 
C24 C39 1.545(7) . ? 
C24 C43 1.546(7) . ? 
C25 C26 1.494(7) . ? 
C25 H25A 0.9700 . ? 
C25 H25B 0.9700 . ? 
C26 C27 1.492(7) . ? 
C27 C28 1.370(7) . ? 
C27 C32 1.388(7) . ? 
C28 C29 1.363(8) . ? 
C28 H28 0.9300 . ? 
C29 C30 1.360(8) . ? 
C29 H29 0.9300 . ? 
C30 C31 1.359(8) . ? 
C30 H30 0.9300 . ? 
C31 C32 1.377(7) . ? 
C31 H31 0.9300 . ? 
C32 H32 0.9300 . ? 
C33 C38 1.391(7) . ? 
C33 C34 1.396(7) . ? 
C34 C35 1.373(7) . ? 
C34 H34 0.9300 . ? 
C35 C36 1.386(8) . ? 
C35 H35 0.9300 . ? 
C36 C37 1.375(9) . ? 
C36 H36 0.9300 . ? 
C37 C38 1.358(8) . ? 
C37 H37 0.9300 . ? 
C38 H38 0.9300 . ? 
C40 C42 1.424(12) . ? 
C40 C41 1.480(12) . ? 
C40 H40 0.9800 . ? 
C41 H41A 0.9600 . ? 
C41 H41B 0.9600 . ? 
C41 H41C 0.9600 . ? 
C42 H42A 0.9600 . ? 
C42 H42B 0.9600 . ? 
C42 H42C 0.9600 . ? 
C44 C46 1.480(11) . ? 
C44 C45 1.500(12) . ? 
C44 H44 0.9800 . ? 
C45 H45A 0.9600 . ? 
C45 H45B 0.9600 . ? 
C45 H45C 0.9600 . ? 
C46 H46A 0.9600 . ? 
C46 H46B 0.9600 . ? 
C46 H46C 0.9600 . ? 
  
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 
C16 O3 C17 120.2(4) . . ? 
C20 O5 C21 118.3(4) . . ? 
C10 N1 C1 126.1(4) . . ? 
C10 N1 H1 117.0 . . ? 
C1 N1 H1 117.0 . . ? 
N1 C1 C20 106.7(4) . . ? 
N1 C1 C16 111.5(4) . . ? 
C20 C1 C16 102.9(4) . . ? 
N1 C1 C2 112.2(4) . . ? 
C20 C1 C2 112.3(4) . . ? 
C16 C1 C2 110.8(4) . . ? 
C3 C2 C1 113.8(4) . . ? 
C3 C2 H2A 108.8 . . ? 
C1 C2 H2A 108.8 . . ? 
C3 C2 H2B 108.8 . . ? 
C1 C2 H2B 108.8 . . ? 
H2A C2 H2B 107.7 . . ? 
O1 C3 C4 119.9(5) . . ? 
O1 C3 C2 120.4(5) . . ? 
C4 C3 C2 119.8(5) . . ? 
C9 C4 C5 118.6(5) . . ? 
C9 C4 C3 121.8(5) . . ? 
C5 C4 C3 119.6(5) . . ? 
C6 C5 C4 120.6(6) . . ? 
C6 C5 H5 119.7 . . ? 
C4 C5 H5 119.7 . . ? 
C5 C6 C7 120.1(6) . . ? 
C5 C6 H6 119.9 . . ? 
C7 C6 H6 119.9 . . ? 
C8 C7 C6 119.7(6) . . ? 
C8 C7 H7 120.2 . . ? 
C6 C7 H7 120.2 . . ? 
C7 C8 C9 120.8(6) . . ? 
C7 C8 H8 119.6 . . ? 
C9 C8 H8 119.6 . . ? 
C4 C9 C8 120.1(6) . . ? 
C4 C9 H9 119.9 . . ? 
C8 C9 H9 119.9 . . ? 
N1 C10 C11 125.3(4) . . ? 
N1 C10 C15 117.6(4) . . ? 
C11 C10 C15 117.0(5) . . ? 
C12 C11 C10 120.5(5) . . ? 
C12 C11 H11 119.8 . . ? 
C10 C11 H11 119.8 . . ? 
C13 C12 C11 121.8(5) . . ? 
C13 C12 H12 119.1 . . ? 
C11 C12 H12 119.1 . . ? 
C14 C13 C12 118.3(5) . . ? 
C14 C13 H13 120.8 . . ? 
C12 C13 H13 120.8 . . ? 
C13 C14 C15 121.4(6) . . ? 
C13 C14 H14 119.3 . . ? 
C15 C14 H14 119.3 . . ? 
C14 C15 C10 120.9(5) . . ? 
C14 C15 H15 119.5 . . ? 
C10 C15 H15 119.5 . . ? 
O2 C16 O3 124.5(5) . . ? 
O2 C16 C1 125.2(5) . . ? 
O3 C16 C1 110.2(4) . . ? 
C18 C17 O3 108.9(7) . . ? 
C18 C17 C19 113.2(8) . . ? 
O3 C17 C19 107.3(6) . . ? 
C18 C17 H17 109.1 . . ? 
O3 C17 H17 109.1 . . ? 
C19 C17 H17 109.1 . . ? 
C17 C18 H18A 109.5 . . ? 
C17 C18 H18B 109.5 . . ? 
H18A C18 H18B 109.5 . . ? 
C17 C18 H18C 109.5 . . ? 
H18A C18 H18C 109.5 . . ? 
H18B C18 H18C 109.5 . . ? 
C17 C19 H19A 109.5 . . ? 
C17 C19 H19B 109.5 . . ? 
H19A C19 H19B 109.5 . . ? 
C17 C19 H19C 109.5 . . ? 
H19A C19 H19C 109.5 . . ? 
H19B C19 H19C 109.5 . . ? 
O4 C20 O5 125.5(5) . . ? 
O4 C20 C1 125.4(4) . . ? 
O5 C20 C1 109.0(4) . . ? 
C22 C21 C23 114.4(6) . . ? 
C22 C21 O5 105.5(7) . . ? 
C23 C21 O5 107.5(6) . . ? 
C22 C21 H21 109.8 . . ? 
C23 C21 H21 109.8 . . ? 
O5 C21 H21 109.8 . . ? 
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 . . ? 
C39 O8 C40 117.7(4) . . ? 
C43 O10 C44 118.0(5) . . ? 
C33 N2 C24 126.2(4) . . ? 
C33 N2 H2 116.9 . . ? 
C24 N2 H2 116.9 . . ? 
N2 C24 C25 113.1(4) . . ? 
N2 C24 C39 113.2(4) . . ? 
C25 C24 C39 108.7(4) . . ? 
N2 C24 C43 105.4(4) . . ? 
C25 C24 C43 111.5(4) . . ? 
C39 C24 C43 104.6(4) . . ? 
C26 C25 C24 114.4(4) . . ? 
C26 C25 H25A 108.7 . . ? 
C24 C25 H25A 108.7 . . ? 
C26 C25 H25B 108.7 . . ? 
C24 C25 H25B 108.7 . . ? 
H25A C25 H25B 107.6 . . ? 
O6 C26 C27 119.7(5) . . ? 
O6 C26 C25 121.3(5) . . ? 
C27 C26 C25 118.9(4) . . ? 
C28 C27 C32 118.1(5) . . ? 
C28 C27 C26 120.3(5) . . ? 
C32 C27 C26 121.6(4) . . ? 
C29 C28 C27 121.2(5) . . ? 
C29 C28 H28 119.4 . . ? 
C27 C28 H28 119.4 . . ? 
C30 C29 C28 120.4(5) . . ? 
C30 C29 H29 119.8 . . ? 
C28 C29 H29 119.8 . . ? 
C31 C30 C29 119.8(5) . . ? 
C31 C30 H30 120.1 . . ? 
C29 C30 H30 120.1 . . ? 
C30 C31 C32 120.4(6) . . ? 
C30 C31 H31 119.8 . . ? 
C32 C31 H31 119.8 . . ? 
C31 C32 C27 120.1(5) . . ? 
C31 C32 H32 119.9 . . ? 
C27 C32 H32 119.9 . . ? 
N2 C33 C38 117.3(5) . . ? 
N2 C33 C34 124.7(4) . . ? 
C38 C33 C34 118.0(5) . . ? 
C35 C34 C33 120.7(5) . . ? 
C35 C34 H34 119.7 . . ? 
C33 C34 H34 119.7 . . ? 
C34 C35 C36 120.2(6) . . ? 
C34 C35 H35 119.9 . . ? 
C36 C35 H35 119.9 . . ? 
C37 C36 C35 119.2(6) . . ? 
C37 C36 H36 120.4 . . ? 
C35 C36 H36 120.4 . . ? 
C38 C37 C36 121.0(6) . . ? 
C38 C37 H37 119.5 . . ? 
C36 C37 H37 119.5 . . ? 
C37 C38 C33 121.0(5) . . ? 
C37 C38 H38 119.5 . . ? 
C33 C38 H38 119.5 . . ? 
O7 C39 O8 124.3(5) . . ? 
O7 C39 C24 125.2(4) . . ? 
O8 C39 C24 110.5(4) . . ? 
C42 C40 O8 106.8(7) . . ? 
C42 C40 C41 113.4(8) . . ? 
O8 C40 C41 107.1(7) . . ? 
C42 C40 H40 109.8 . . ? 
O8 C40 H40 109.8 . . ? 
C41 C40 H40 109.8 . . ? 
C40 C41 H41A 109.5 . . ? 
C40 C41 H41B 109.5 . . ? 
H41A C41 H41B 109.5 . . ? 
C40 C41 H41C 109.5 . . ? 
H41A C41 H41C 109.5 . . ? 
H41B C41 H41C 109.5 . . ? 
C40 C42 H42A 109.5 . . ? 
C40 C42 H42B 109.5 . . ? 
H42A C42 H42B 109.5 . . ? 
C40 C42 H42C 109.5 . . ? 
H42A C42 H42C 109.5 . . ? 
H42B C42 H42C 109.5 . . ? 
O9 C43 O10 126.3(5) . . ? 
O9 C43 C24 125.2(5) . . ? 
O10 C43 C24 108.5(4) . . ? 
O10 C44 C46 107.7(7) . . ? 
O10 C44 C45 104.4(7) . . ? 
C46 C44 C45 115.4(8) . . ? 
O10 C44 H44 109.7 . . ? 
C46 C44 H44 109.7 . . ? 
C45 C44 H44 109.7 . . ? 
C44 C45 H45A 109.5 . . ? 
C44 C45 H45B 109.5 . . ? 
H45A C45 H45B 109.5 . . ? 
C44 C45 H45C 109.5 . . ? 
H45A C45 H45C 109.5 . . ? 
H45B C45 H45C 109.5 . . ? 
C44 C46 H46A 109.5 . . ? 
C44 C46 H46B 109.5 . . ? 
H46A C46 H46B 109.5 . . ? 
C44 C46 H46C 109.5 . . ? 
H46A C46 H46C 109.5 . . ? 
H46B C46 H46C 109.5 . . ? 
  
_refine_diff_density_max    0.467 
_refine_diff_density_min   -0.378 
_refine_diff_density_rms    0.117 
  
  
  
