
data_5du_prime
  
_audit_creation_method            'SHELXL-2017/1' 
_shelx_SHELXL_version_number      '2017/1' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety
 'C18 H23 N3 O4' 
_chemical_formula_sum 
 'C18 H23 N3 O4' 
_chemical_formula_weight          345.39 
  
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       monoclinic 
_space_group_IT_number            4 
_space_group_name_H-M_alt         'P 21' 
_space_group_name_Hall            'P 2yb' 
  
_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+1/2, -z' 
  
_cell_length_a                    5.35503(14) 
_cell_length_b                    10.1690(2) 
_cell_length_c                    32.7300(7) 
_cell_angle_alpha                 90 
_cell_angle_beta                  92.720(2) 
_cell_angle_gamma                 90 
_cell_volume                      1780.32(7) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     2519 
_cell_measurement_theta_min       4.5380 
_cell_measurement_theta_max       73.6350 
  
_exptl_crystal_description        plates 
_exptl_crystal_colour             Colourless 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.289 
_exptl_crystal_F_000              736 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.305 
_exptl_crystal_size_mid           0.189 
_exptl_crystal_size_min           0.021 
_exptl_absorpt_coefficient_mu     0.757 
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    analytical 
_exptl_absorpt_correction_T_min   0.853 
_exptl_absorpt_correction_T_max   0.985 
_exptl_absorpt_process_details     
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
; 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      1.54184 
_diffrn_radiation_type            CuK\a 
_diffrn_source                    'Enhance Ultra (Cu) X-ray Source' 
_diffrn_measurement_device_type   'Agilent Xcalibur PX Ultra A' 
_diffrn_measurement_method        'omega scans' 
_diffrn_detector_area_resol_mean  10.4115 
_diffrn_reflns_number             5662 
_diffrn_reflns_av_unetI/netI      0.0550 
_diffrn_reflns_av_R_equivalents   0.0393 
_diffrn_reflns_limit_h_min        -6 
_diffrn_reflns_limit_h_max        6 
_diffrn_reflns_limit_k_min        -12 
_diffrn_reflns_limit_k_max        8 
_diffrn_reflns_limit_l_min        -39 
_diffrn_reflns_limit_l_max        38 
_diffrn_reflns_theta_min          4.057 
_diffrn_reflns_theta_max          73.743 
_diffrn_reflns_theta_full         67.684 
_diffrn_measured_fraction_theta_max   0.943 
_diffrn_measured_fraction_theta_full  0.981 
_diffrn_reflns_Laue_measured_fraction_max    0.943 
_diffrn_reflns_Laue_measured_fraction_full   0.981 
_diffrn_reflns_point_group_measured_fraction_max   0.631 
_diffrn_reflns_point_group_measured_fraction_full  0.666 
_reflns_number_total              4567 
_reflns_number_gt                 3891 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.263 
_reflns_Friedel_fraction_max      0.279 
_reflns_Friedel_fraction_full     0.309 
  
_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        'CrysAlisPro, Rigaku OD' 
_computing_cell_refinement        'CrysAlisPro, Rigaku OD' 
_computing_data_reduction         'CrysAlisPro, Rigaku OD' 
_computing_structure_solution     'SHELXS-2014 (Sheldrick, 2017)' 
_computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'CIFTAB-2014 (Sheldrick, 2017)' 
_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)+(0.0672P)²+0.1713P] 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      none 
_refine_ls_extinction_coef        . 
_refine_ls_abs_structure_details 
; 
 Flack x determined using 718 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
; 
_refine_ls_abs_structure_Flack    0.1(3) 
_chemical_absolute_configuration  unk
_refine_ls_number_reflns          4567 
_refine_ls_number_parameters      492 
_refine_ls_number_restraints      154 
_refine_ls_R_factor_all           0.0606 
_refine_ls_R_factor_gt            0.0493 
_refine_ls_wR_factor_ref          0.1355 
_refine_ls_wR_factor_gt           0.1235 
_refine_ls_goodness_of_fit_ref    1.072 
_refine_ls_restrained_S_all       1.062 
_refine_ls_shift/su_max           0.001 
_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 
N1A N 0.0033(5) 0.2821(4) 0.93558(9) 0.0303(7) Uani 1 1 d . . . . . 
N2A N -0.2115(6) 0.2156(5) 0.94180(9) 0.0346(7) Uani 1 1 d . . . . . 
N3A N -0.1909(6) 0.1674(5) 0.97897(9) 0.0360(7) Uani 1 1 d . . . . . 
C4A C 0.0359(7) 0.2043(5) 0.99672(11) 0.0340(8) Uani 1 1 d . . . . . 
C5A C 0.1603(7) 0.2770(5) 0.96938(10) 0.0327(8) Uani 1 1 d . . . . . 
H5A H 0.321265 0.315690 0.973083 0.039 Uiso 1 1 calc R U . . . 
C6A C 0.0416(7) 0.3421(5) 0.89688(10) 0.0296(7) Uani 1 1 d . . . . . 
C7A C 0.2518(7) 0.4199(5) 0.89243(11) 0.0356(8) Uani 1 1 d . . . . . 
H7A H 0.368578 0.433136 0.914816 0.043 Uiso 1 1 calc R U . . . 
C8A C 0.2887(8) 0.4780(5) 0.85485(12) 0.0391(9) Uani 1 1 d . . . . . 
H8A H 0.432321 0.530924 0.851323 0.047 Uiso 1 1 calc R U . . . 
C9A C 0.1149(8) 0.4588(5) 0.82213(11) 0.0374(9) Uani 1 1 d . . . . . 
C10A C -0.0955(8) 0.3825(5) 0.82753(11) 0.0386(9) Uani 1 1 d . . . . . 
H10A H -0.215965 0.371746 0.805531 0.046 Uiso 1 1 calc R U . . . 
C11A C -0.1321(7) 0.3218(5) 0.86470(11) 0.0377(9) Uani 1 1 d . . . . . 
H11A H -0.273661 0.267293 0.868073 0.045 Uiso 1 1 calc R U . . . 
O12A O 0.0026(8) 0.5027(5) 0.75208(9) 0.0656(11) Uani 1 1 d . . . . . 
C12A C 0.1454(10) 0.5201(6) 0.78127(12) 0.0489(11) Uani 1 1 d . . . . . 
O13A O 0.3426(8) 0.5976(5) 0.78045(9) 0.0650(11) Uani 1 1 d . . . . . 
C14A C 0.3855(16) 0.6547(8) 0.74050(15) 0.083(2) Uani 1 1 d . . . . . 
H14A H 0.465396 0.589130 0.722964 0.100 Uiso 1 1 calc R U . . . 
H14B H 0.224500 0.681493 0.726875 0.100 Uiso 1 1 calc R U . . . 
C15A C 0.5455(14) 0.7672(7) 0.74639(19) 0.0764(18) Uani 1 1 d . . . . . 
H15A H 0.578653 0.805966 0.719775 0.115 Uiso 1 1 calc R U . . . 
H15B H 0.703675 0.739897 0.760140 0.115 Uiso 1 1 calc R U . . . 
H15C H 0.463465 0.832333 0.763257 0.115 Uiso 1 1 calc R U . . . 
C16A C 0.1115(7) 0.1692(5) 1.04026(11) 0.0359(8) Uani 1 1 d . . . . . 
H16A H 0.008110 0.094002 1.049559 0.043 Uiso 1 1 calc R U . . . 
C17A C 0.0874(8) 0.2886(6) 1.06995(12) 0.0421(9) Uani 1 1 d . . . . . 
H17A H 0.203374 0.359423 1.061371 0.051 Uiso 1 1 calc R U . . . 
C18A C -0.1755(9) 0.3430(6) 1.06794(13) 0.0479(10) Uani 1 1 d . . . . . 
H18A H -0.218625 0.373479 1.039751 0.057 Uiso 1 1 calc R U . . . 
H18B H -0.294117 0.272405 1.074607 0.057 Uiso 1 1 calc R U . . . 
C19A C -0.2018(11) 0.4560(6) 1.09733(15) 0.0557(12) Uani 1 1 d . . . . . 
H19A H -0.376818 0.487633 1.095735 0.067 Uiso 1 1 calc R U . . . 
H19B H -0.093020 0.529384 1.089300 0.067 Uiso 1 1 calc R U . . . 
C20A C -0.1310(12) 0.4155(8) 1.14110(16) 0.0721(17) Uani 1 1 d . . . . . 
H20A H -0.143462 0.492516 1.159403 0.087 Uiso 1 1 calc R U . . . 
H20B H -0.248741 0.347482 1.150083 0.087 Uiso 1 1 calc R U . . . 
C21A C 0.1291(12) 0.3627(8) 1.14403(16) 0.077(2) Uani 1 1 d . . . . . 
H21A H 0.167949 0.331741 1.172296 0.092 Uiso 1 1 calc R U . . . 
H21B H 0.247667 0.434172 1.138132 0.092 Uiso 1 1 calc R U . . . 
C22A C 0.1651(9) 0.2477(7) 1.11381(12) 0.0547(12) Uani 1 1 d . . . . . 
H22A H 0.342724 0.220337 1.115081 0.066 Uiso 1 1 calc R U . . . 
H22B H 0.063202 0.171538 1.121866 0.066 Uiso 1 1 calc R U . . . 
O23A O 0.3703(5) 0.1363(4) 1.04443(8) 0.0361(6) Uani 1 1 d . . . . . 
O24A O 0.4212(5) 0.02700(2) 1.01710(8) 0.0383(6) Uani 1 1 d D . . . . 
H24A H 0.5458(9) 0.0701(8) 1.0053(2) 0.056(16) Uiso 1 1 d D . . . . 
N1B N 0.9633(6) 0.2546(4) 0.57190(9) 0.0313(6) Uani 1 1 d . . . . . 
N2B N 1.1429(7) 0.3460(4) 0.56702(10) 0.0370(7) Uani 1 1 d . . . . . 
N3B N 1.2469(7) 0.3181(4) 0.53250(10) 0.0380(7) Uani 1 1 d . . . . . 
C4B C 1.1377(7) 0.2100(5) 0.51546(11) 0.0330(8) Uani 1 1 d . . . . . 
C5B C 0.9571(7) 0.1684(5) 0.54022(10) 0.0323(8) Uani 1 1 d . . . . . 
H5B H 0.849505 0.094806 0.536214 0.039 Uiso 1 1 calc R U . . . 
C6B C 0.8246(7) 0.2518(5) 0.60794(10) 0.0313(7) Uani 1 1 d . . . . . 
C7B C 0.6183(7) 0.1688(5) 0.60972(11) 0.0361(8) Uani 1 1 d . . . . . 
H7B H 0.566697 0.116584 0.586785 0.043 Uiso 1 1 calc R U . . . 
C8B C 0.4898(7) 0.1637(5) 0.64538(11) 0.0376(8) Uani 1 1 d . . . . . 
H8B H 0.350286 0.106594 0.647169 0.045 Uiso 1 1 calc R U . . . 
C9B C 0.5649(7) 0.2424(5) 0.67882(10) 0.0358(8) Uani 1 1 d . . . . . 
C10B C 0.7666(8) 0.3258(5) 0.67616(11) 0.0387(9) Uani 1 1 d . . . . . 
H10B H 0.814400 0.380723 0.698690 0.046 Uiso 1 1 calc R U . . . 
C11B C 0.9001(8) 0.3304(5) 0.64100(11) 0.0360(8) Uani 1 1 d . . . . . 
H11B H 1.041296 0.386400 0.639480 0.043 Uiso 1 1 calc R U . . . 
O12B O 0.4844(7) 0.3078(5) 0.74696(9) 0.0629(10) Uani 1 1 d . . . . . 
C12B C 0.4337(8) 0.2382(6) 0.71804(11) 0.0412(9) Uani 1 1 d . . . . . 
O13B O 0.2561(6) 0.1446(4) 0.71798(8) 0.0458(7) Uani 1 1 d . . . . . 
C14B C 0.1107(9) 0.1414(7) 0.75461(13) 0.0527(11) Uani 1 1 d . . . . . 
H14C H 0.016774 0.224536 0.757287 0.063 Uiso 1 1 calc R U . . . 
H14D H 0.222770 0.130050 0.779295 0.063 Uiso 1 1 calc R U . . . 
C15B C -0.0631(11) 0.0296(7) 0.75015(16) 0.0592(13) Uani 1 1 d . . . . . 
H15D H -0.170942 0.041229 0.725381 0.089 Uiso 1 1 calc R U . . . 
H15E H -0.166331 0.025256 0.774053 0.089 Uiso 1 1 calc R U . . . 
H15F H 0.032212 -0.052233 0.748058 0.089 Uiso 1 1 calc R U . . . 
C16B C 1.2190(8) 0.1502(5) 0.47621(11) 0.0367(8) Uani 1 1 d D . . . . 
H16B H 1.113835 0.069890 0.471431 0.044 Uiso 0.680(6) 1 calc R U P A 1 
H16C H 1.390779 0.185964 0.472901 0.044 Uiso 0.320(6) 1 calc R U P A 2 
C17B C 1.1782(12) 0.2354(7) 0.43838(14) 0.0320(12) Uani 0.680(6) 1 d D U P A 1 
H17B H 1.297894 0.310622 0.441410 0.038 Uiso 0.680(6) 1 calc R U P A 1 
C18B C 0.9180(11) 0.2941(7) 0.43457(16) 0.0390(14) Uani 0.680(6) 1 d D U P A 1 
H18C H 0.894304 0.351625 0.458477 0.047 Uiso 0.680(6) 1 calc R U P A 1 
H18D H 0.794266 0.221944 0.435525 0.047 Uiso 0.680(6) 1 calc R U P A 1 
C19B C 0.864(3) 0.3735(18) 0.3958(3) 0.051(4) Uani 0.680(6) 1 d D U P A 1 
H19C H 0.685483 0.399061 0.394169 0.062 Uiso 0.680(6) 1 calc R U P A 1 
H19D H 0.965343 0.454949 0.397001 0.062 Uiso 0.680(6) 1 calc R U P A 1 
C20B C 0.9232(15) 0.2962(10) 0.35795(18) 0.0512(19) Uani 0.680(6) 1 d D U P A 1 
H20C H 0.905334 0.354480 0.333760 0.061 Uiso 0.680(6) 1 calc R U P A 1 
H20D H 0.801123 0.223614 0.354118 0.061 Uiso 0.680(6) 1 calc R U P A 1 
C21B C 1.1863(14) 0.2393(9) 0.36063(17) 0.0551(19) Uani 0.680(6) 1 d D . P A 1 
H21C H 1.308180 0.312169 0.359191 0.066 Uiso 0.680(6) 1 calc R U P A 1 
H21D H 1.208053 0.181505 0.336722 0.066 Uiso 0.680(6) 1 calc R U P A 1 
C22B C 1.2446(18) 0.1606(9) 0.39969(17) 0.043(2) Uani 0.680(6) 1 d D U P A 1 
H22C H 1.424931 0.138679 0.401466 0.052 Uiso 0.680(6) 1 calc R U P A 1 
H22D H 1.149855 0.076948 0.398266 0.052 Uiso 0.680(6) 1 calc R U P A 1 
O23B O 1.4627(7) 0.1076(5) 0.47940(12) 0.0370(10) Uani 0.680(6) 1 d D U P A 1 
O24B O 1.4527(19) -0.0124(11) 0.5092(3) 0.0382(18) Uani 0.680(6) 1 d D U P A 1 
H24B H 1.512440 -0.084337 0.496991 0.057 Uiso 0.680(6) 1 calc R U P A 1 
C17" C 1.076(2) 0.1930(11) 0.4393(3) 0.029(3) Uiso 0.320(6) 1 d D U P A 2 
H17C H 0.902204 0.157677 0.440918 0.035 Uiso 0.320(6) 1 calc R U P A 2 
C18" C 1.056(3) 0.3433(11) 0.4364(3) 0.033(3) Uiso 0.320(6) 1 d D U P A 2 
H18E H 1.225682 0.381843 0.435369 0.040 Uiso 0.320(6) 1 calc R U P A 2 
H18F H 0.977416 0.378220 0.460892 0.040 Uiso 0.320(6) 1 calc R U P A 2 
C19" C 0.899(6) 0.382(4) 0.3977(5) 0.042(6) Uiso 0.320(6) 1 d D U P A 2 
H19E H 0.726923 0.348066 0.399739 0.050 Uiso 0.320(6) 1 calc R U P A 2 
H19F H 0.889802 0.479115 0.395838 0.050 Uiso 0.320(6) 1 calc R U P A 2 
C20" C 1.010(4) 0.3279(16) 0.3590(6) 0.053(5) Uiso 0.320(6) 1 d D U P A 2 
H20E H 0.901722 0.352276 0.334812 0.063 Uiso 0.320(6) 1 calc R U P A 2 
H20F H 1.177572 0.366046 0.355737 0.063 Uiso 0.320(6) 1 calc R U P A 2 
C21" C 1.029(3) 0.1789(13) 0.3623(4) 0.043(3) Uiso 0.320(6) 1 d D U P A 2 
H21E H 0.858864 0.140850 0.363227 0.052 Uiso 0.320(6) 1 calc R U P A 2 
H21F H 1.107114 0.143728 0.337766 0.052 Uiso 0.320(6) 1 calc R U P A 2 
C22" C 1.183(3) 0.1390(16) 0.4003(3) 0.024(4) Uiso 0.320(6) 1 d D U P A 2 
H22E H 1.355773 0.171456 0.398226 0.029 Uiso 0.320(6) 1 calc R U P A 2 
H22F H 1.188960 0.041804 0.401965 0.029 Uiso 0.320(6) 1 calc R U P A 2 
O23" O 1.2525(14) 0.0169(8) 0.4796(2) 0.0292(19) Uiso 0.320(6) 1 d D U P A 2 
O24" O 1.495(4) 0.007(2) 0.5095(8) 0.033(5) Uiso 0.320(6) 1 d D U P A 2 
H24" H 1.618549 -0.033183 0.496403 0.049 Uiso 0.320(6) 1 calc R U 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 
N1A N2A 1.358(4) . ? 
N1A C5A 1.358(4) . ? 
N1A C6A 1.429(4) . ? 
N2A N3A 1.311(4) . ? 
N3A C4A 1.373(5) . ? 
C4A C5A 1.360(5) . ? 
C4A C16A 1.506(5) . ? 
C6A C11A 1.387(5) . ? 
C6A C7A 1.389(6) . ? 
C7A C8A 1.387(5) . ? 
C8A C9A 1.399(6) . ? 
C9A C10A 1.386(6) . ? 
C9A C12A 1.491(5) . ? 
C10A C11A 1.386(6) . ? 
O12A C12A 1.208(6) . ? 
C12A O13A 1.319(6) . ? 
O13A C14A 1.459(6) . ? 
C14A C15A 1.437(9) . ? 
C16A O23A 1.426(4) . ? 
C16A C17A 1.564(6) . ? 
C17A C18A 1.511(6) . ? 
C17A C22A 1.533(5) . ? 
C18A C19A 1.509(7) . ? 
C19A C20A 1.521(7) . ? 
C20A C21A 1.492(9) . ? 
C21A C22A 1.550(8) . ? 
O23A O24A 1.460(4) . ? 
N1B N2B 1.353(5) . ? 
N1B C5B 1.357(5) . ? 
N1B C6B 1.424(5) . ? 
N2B N3B 1.314(5) . ? 
N3B C4B 1.353(5) . ? 
C4B C5B 1.358(5) . ? 
C4B C16B 1.504(5) . ? 
C6B C11B 1.389(5) . ? 
C6B C7B 1.393(6) . ? 
C7B C8B 1.384(5) . ? 
C8B C9B 1.400(5) . ? 
C9B C10B 1.380(6) . ? 
C9B C12B 1.493(5) . ? 
C10B C11B 1.384(5) . ? 
O12B C12B 1.202(5) . ? 
C12B O13B 1.346(5) . ? 
O13B C14B 1.460(5) . ? 
C14B C15B 1.473(8) . ? 
C16B O23" 1.372(9) . ? 
C16B O23B 1.374(6) . ? 
C16B C17" 1.466(10) . ? 
C16B C17B 1.518(6) . ? 
C17B C18B 1.516(7) . ? 
C17B C22B 1.533(7) . ? 
C18B C19B 1.519(11) . ? 
C19B C20B 1.514(10) . ? 
C20B C21B 1.522(9) . ? 
C21B C22B 1.528(9) . ? 
O23B O24B 1.565(9) . ? 
C17" C22" 1.525(13) . ? 
C17" C18" 1.534(12) . ? 
C18" C19" 1.539(16) . ? 
C19" C20" 1.525(15) . ? 
C20" C21" 1.522(14) . ? 
C21" C22" 1.516(13) . ? 
O23" O24" 1.592(16) . ? 
  
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 
N2A N1A C5A 110.8(3) . . ? 
N2A N1A C6A 120.2(3) . . ? 
C5A N1A C6A 129.0(3) . . ? 
N3A N2A N1A 106.9(3) . . ? 
N2A N3A C4A 108.9(3) . . ? 
C5A C4A N3A 108.7(3) . . ? 
C5A C4A C16A 129.3(3) . . ? 
N3A C4A C16A 121.9(3) . . ? 
N1A C5A C4A 104.7(3) . . ? 
C11A C6A C7A 121.5(3) . . ? 
C11A C6A N1A 119.4(3) . . ? 
C7A C6A N1A 119.1(3) . . ? 
C8A C7A C6A 119.1(3) . . ? 
C7A C8A C9A 120.1(4) . . ? 
C10A C9A C8A 119.7(3) . . ? 
C10A C9A C12A 118.2(4) . . ? 
C8A C9A C12A 122.1(4) . . ? 
C9A C10A C11A 120.7(3) . . ? 
C10A C11A C6A 118.9(4) . . ? 
O12A C12A O13A 123.2(4) . . ? 
O12A C12A C9A 123.8(5) . . ? 
O13A C12A C9A 113.0(4) . . ? 
C12A O13A C14A 114.6(4) . . ? 
C15A C14A O13A 108.4(5) . . ? 
O23A C16A C4A 111.3(3) . . ? 
O23A C16A C17A 103.4(3) . . ? 
C4A C16A C17A 112.2(4) . . ? 
C18A C17A C22A 110.6(4) . . ? 
C18A C17A C16A 111.2(3) . . ? 
C22A C17A C16A 110.1(4) . . ? 
C19A C18A C17A 111.5(4) . . ? 
C18A C19A C20A 111.6(5) . . ? 
C21A C20A C19A 110.4(5) . . ? 
C20A C21A C22A 112.0(5) . . ? 
C17A C22A C21A 110.9(5) . . ? 
C16A O23A O24A 109.2(3) . . ? 
N2B N1B C5B 110.2(3) . . ? 
N2B N1B C6B 120.9(3) . . ? 
C5B N1B C6B 128.7(3) . . ? 
N3B N2B N1B 106.6(3) . . ? 
N2B N3B C4B 109.7(3) . . ? 
N3B C4B C5B 108.2(3) . . ? 
N3B C4B C16B 122.9(3) . . ? 
C5B C4B C16B 128.8(4) . . ? 
N1B C5B C4B 105.2(3) . . ? 
C11B C6B C7B 121.2(3) . . ? 
C11B C6B N1B 119.3(3) . . ? 
C7B C6B N1B 119.5(3) . . ? 
C8B C7B C6B 119.0(3) . . ? 
C7B C8B C9B 120.1(4) . . ? 
C10B C9B C8B 120.0(3) . . ? 
C10B C9B C12B 118.3(3) . . ? 
C8B C9B C12B 121.8(4) . . ? 
C9B C10B C11B 120.6(4) . . ? 
C10B C11B C6B 119.1(4) . . ? 
O12B C12B O13B 123.4(4) . . ? 
O12B C12B C9B 124.2(4) . . ? 
O13B C12B C9B 112.4(3) . . ? 
C12B O13B C14B 114.8(3) . . ? 
O13B C14B C15B 107.2(4) . . ? 
O23" C16B C17" 114.9(6) . . ? 
O23" C16B C4B 111.9(4) . . ? 
O23B C16B C4B 112.0(3) . . ? 
C17" C16B C4B 115.0(5) . . ? 
O23B C16B C17B 109.9(4) . . ? 
C4B C16B C17B 115.4(4) . . ? 
C18B C17B C16B 112.8(4) . . ? 
C18B C17B C22B 112.1(5) . . ? 
C16B C17B C22B 111.1(5) . . ? 
C17B C18B C19B 114.6(7) . . ? 
C20B C19B C18B 111.6(9) . . ? 
C19B C20B C21B 112.3(7) . . ? 
C20B C21B C22B 113.5(6) . . ? 
C21B C22B C17B 112.6(6) . . ? 
C16B O23B O24B 103.4(5) . . ? 
C16B C17" C22" 112.3(8) . . ? 
C16B C17" C18" 112.2(9) . . ? 
C22" C17" C18" 109.5(11) . . ? 
C17" C18" C19" 109.8(17) . . ? 
C20" C19" C18" 111.8(16) . . ? 
C21" C20" C19" 109(2) . . ? 
C22" C21" C20" 110.9(13) . . ? 
C21" C22" C17" 112.3(11) . . ? 
C16B O23" O24" 102.3(9) . . ? 
  
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
 _geom_hbond_publ_flag 
O24A H24A N3A  0.9000(2) 1.956(4) 2.856(4) 178.2(8) 1_655 yes 
O24B^a H24B^a N3B  0.90 1.92 2.763(11) 154.7 2_846 yes 
O24"^b H24"^b N3B  0.90 1.94 2.77(3) 151.7 2_846 yes 
  
_refine_diff_density_max    0.551 
_refine_diff_density_min   -0.210 
_refine_diff_density_rms    0.046 
  
  
  
#===END



