
# ol990866d.cif
 
data_p20lou
 
_audit_creation_date               99-09-22
_audit_creation_method             from_xtal_archive_file_using_CIFIO
_audit_update_record               ?
 
_chemical_compound_source          ?                                     #ActaC
_chemical_name_systematic          ?                                     #ActaC
_chemical_name_common              ?                                     #ActaC
_chemical_formula_analytical       ?                                     #ActaC
_chemical_formula_moiety           'C13 H21 N O2'                        #ActaC
_chemical_formula_structural       'C13 H21 N O2 . H2 O'                 #ActaC
_chemical_formula_sum              ?                                     #ActaC
_chemical_formula_weight           223.3                                 #ActaC
_chemical_melting_point            ?                                     #ActaC
 
_computing_data_collection         'Enraf-Nonius CAD4'                   #ActaC
_computing_cell_refinement         'local program'                       #ActaC
_computing_data_reduction          xtal_ADDREF_SORTRF                    #ActaC
_computing_structure_solution      xtal                                  #ActaC
_computing_structure_refinement    xtal_CRYLSQ                           #ActaC
_computing_molecular_graphics      xtal                                  #ActaC
_computing_publication_material    xtal_BONDLA_CIFIO                     #ActaC
 
_cell_length_a                     7.7660(9)                             #ActaC
_cell_length_b                     8.5714(9)                             #ActaC
_cell_length_c                     19.074(9)                             #ActaC
_cell_angle_alpha                  90.00000                              #ActaC
_cell_angle_beta                   90.00000                              #ActaC
_cell_angle_gamma                  90.00000                              #ActaC
_cell_volume                       1269.7(6)                             #ActaC
_cell_formula_units_Z              4                                     #ActaC
_cell_measurement_temperature      293                                   #ActaC
_cell_measurement_reflns_used      23                                    #ActaC
_cell_measurement_theta_min        40.47                                 #ActaC
_cell_measurement_theta_max        43.65                                 #ActaC
_cell_special_details                                                    #ActaC
;
 ?
;
 
_symmetry_cell_setting             orthorhombic                          #ActaC
_symmetry_space_group_name_H-M     p_n_21_a                              #ActaC
_symmetry_space_group_name_Hall    p_-2ac_-2n                            #ActaC
loop_
_symmetry_equiv_pos_as_xyz                                               #ActaC
  +x,+y,+z  1/2+x,+y,1/2-z  1/2-x,1/2+y,1/2+z  -x,1/2+y,-z
 
_exptl_crystal_description         ?                                     #ActaC
_exptl_crystal_preparation         ?
_exptl_crystal_colour              ?                                     #ActaC
_exptl_crystal_size_max            0.8                                   #ActaC
_exptl_crystal_size_mid            0.5                                   #ActaC
_exptl_crystal_size_min            0.25                                  #ActaC
_exptl_crystal_density_diffrn        1.168                               #ActaC
_exptl_crystal_density_meas        ?                                     #ActaC
_exptl_crystal_density_method      ?                                     #ActaC
_exptl_crystal_F_000               528                                   #ActaC
 
_exptl_absorpt_process_details     none
_exptl_absorpt_coefficient_mu      '7.1 cm-1'                            #ActaC
_exptl_absorpt_correction_type     ?                                     #ActaC
_exptl_absorpt_correction_T_min    ?                                     #ActaC
_exptl_absorpt_correction_T_max    ?                                     #ActaC
_exptl_special_details                                                   #ActaC
;
 ?
;
 
_diffrn_special_details
;
 ?
;
_diffrn_ambient_temperature        293                                  #ActaC
_diffrn_radiation_wavelength       1.5418                               #ActaC
_diffrn_radiation_type             CuK-\a                               #ActaC
_diffrn_radiation_source           xray_tube                            #ActaC
 
_diffrn_radiation_monochromator    graphite                             #ActaC
_diffrn_radiation_detector         ?                                    #ActaC
_diffrn_measurement_device         'Enraf-Noinius CAD4'                 #ActaC
_diffrn_measurement_method         ω/2θ                               #ActaC
 
_diffrn_standards_number           2                                    #ActaC
_diffrn_standards_interval_count   ?                                    #ActaC
_diffrn_standards_interval_time    3600                                 #ActaC
_diffrn_standards_decay_%          0                                    #ActaC
 
loop_
_diffrn_standard_refln_index_h                                          #ActaC
_diffrn_standard_refln_index_k                                          #ActaC
_diffrn_standard_refln_index_l                                          #ActaC
  1 1 1  
  1 0 1
 
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
  ?  ?
 
_diffrn_reflns_number              1624                                 #ActaC
_diffrn_reflns_av_R_equivalents       .036                              #ActaC
_diffrn_reflns_av_sigmaI/netI         .01                               #ActaC
_diffrn_reflns_limit_h_min         -4                                   #ActaC
_diffrn_reflns_limit_h_max         9                                    #ActaC
_diffrn_reflns_limit_k_min         -4                                   #ActaC
_diffrn_reflns_limit_k_max         10                                   #ActaC
_diffrn_reflns_limit_l_min         -10                                  #ActaC
_diffrn_reflns_limit_l_max         23                                   #ActaC
_diffrn_reflns_theta_min              4.64                              #ActaC
_diffrn_reflns_theta_max             74.64                              #ActaC
_diffrn_reflns_reduction_process   perpendicular_monochr_Lp             #ActaC
 
loop_
_atom_type_symbol                                                       #ActaC
_atom_type_description                                                  #ActaC
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real                                         #ActaC
_atom_type_scat_dispersion_imag                                         #ActaC
_atom_type_scat_source                                                  #ActaC
  C  ?  0  52  .017  .009  Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
  H  ?  0  84  0  0  Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
  N  ?  0  4  .029  .018  Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
  O  ?  0  8  .047  .032  Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1
 
loop_
_atom_site_label                                                        #ActaC
_atom_site_fract_x                                                      #ActaC
_atom_site_fract_y                                                      #ActaC
_atom_site_fract_z                                                      #ActaC
_atom_site_U_iso_or_equiv                                               #ActaC
_atom_site_thermal_displace_type                                        #ActaC
_atom_site_calc_flag                                                    #ActaC
_atom_site_calc_attached_atom                                           #ActaC
  N1  .5431(5)  .2302(12)  .1338(2)  .033(2)  Uani  ?  ?
  C2  .3922(7)  .1245(12)  .1305(3)  .037(3)  Uani  ?  ?
  C3  .3714(7)  .0607(14)  .0578(3)  .044(3)  Uani  ?  ?
  C4  .5345(7)  -.0280(14)  .0373(3)  .043(3)  Uani  ?  ?
  C5  .6931(6)  .0823(13)  .0417(3)  .034(3)  Uani  ?  ?
  C6  .8565(7)  -.0120(14)  .0223(3)  .043(3)  Uani  ?  ?
  C7  .9094(7)  -.1246(13)  .0795(3)  .040(3)  Uani  ?  ?
  C8  .9268(6)  -.0527(13)  .1487(3)  .036(3)  Uani  ?  ?
  O1  .9575(5)  -.1627(12)  .2027(2)  .054(3)  Uani  ?  ?
  C9  .7664(7)  .0420(13)  .1694(3)  .035(3)  Uani  ?  ?
  C10  .7123(6)  .1594(12)  .1131(3)  .032(3)  Uani  ?  ?
  C11  .8460(8)  .2941(14)  .1039(4)  .054(4)  Uani  ?  ?
  C12  .8401(10)  .4087(15)  .1607(5)  .067(5)  Uani  ?  ?
  C13  .6643(9)  .4900(14)  .1619(4)  .054(4)  Uani  ?  ?
  C14  .5132(7)  .3801(13)  .1518(3)  .037(3)  Uani  ?  ?
  O2  .3660(5)  .4308(12)  .1599(2)  .054(3)  Uani  ?  ?
  O1s  .2179(6)  .2371(13)  .6797(3)  .055(3)  Uani  ?  ?
  H21  .399(7)  .044(4)  .168(2)  .035(15)  Uiso  ?  ?
  H22  .286(5)  .183(6)  .144(3)  .06(2)  Uiso  ?  ?
  H31  .274(8)  -.005(8)  .075(4)  .12(3)  Uiso  ?  ?
  H32  .341(7)  .138(5)  .021(2)  .048(18)  Uiso  ?  ?
  H41  .541(9)  -.081(8)  .084(2)  .09(3)  Uiso  ?  ?
  H42  .526(8)  -.054(8)  -.0140(11)  .07(2)  Uiso  ?  ?
  H5  .685(7)  .152(5)  -.0001(19)  .05(2)  Uiso  ?  ?
  H61  .825(7)  -.046(7)  -.0264(13)  .047(16)  Uiso  ?  ?
  H62  .954(6)  .064(6)  .018(3)  .07(2)  Uiso  ?  ?
  H71  .825(6)  -.211(5)  .087(3)  .054(19)  Uiso  ?  ?
  H72  1.021(4)  -.178(6)  .069(2)  .032(14)  Uiso  ?  ?
  H8  1.038(5)  .004(7)  .142(4)  .08(2)  Uiso  ?  ?
  H91  .669(5)  -.035(5)  .169(3)  .053(18)  Uiso  ?  ?
  H92  .786(6)  .082(6)  .2178(12)  .030(13)  Uiso  ?  ?
  H111  .966(3)  .252(7)  .107(3)  .056(18)  Uiso  ?  ?
  H112  .845(10)  .352(7)  .058(2)  .09(3)  Uiso  ?  ?
  H121  .877(13)  .363(11)  .207(3)  .18(5)  Uiso  ?  ?
  H122  .936(6)  .484(6)  .152(4)  .07(2)  Uiso  ?  ?
  H131  .656(10)  .532(8)  .2108(15)  .09(3)  Uiso  ?  ?
  H132  .690(11)  .534(8)  .1145(19)  .10(3)  Uiso  ?  ?
  H1s  .150(8)  .239(10)  .724(2)  .11(3)  Uiso  ?  ?
  H2s  .219(16)  .122(3)  .671(7)  .20(6)  Uiso  ?  ?
  H1o  1.066(2)  -.20(3)  .1793(16)  .30(9)  Uiso  ?  ?
 
 
_atom_sites_solution_primary       ?
_atom_sites_solution_secondary     ?
_atom_sites_solution_hydrogens     ?
 
_refine_special_details            sfls:_F_____calc_weight______full_matrix
 
_refine_ls_structure_factor_coef   F                                    #ActaC
_refine_ls_matrix_type             full                                 #ActaC
_refine_ls_weighting_scheme        calc                                 #ActaC
_refine_ls_hydrogen_treatment      'restrained at 1.0 \%A'              #ActaC
_refine_ls_extinction_method       Zachariasen                          #ActaC
_refine_ls_extinction_coef         2911(242)                            #ActaC
_refine_ls_extinction_expression   Eq22_p292_"Cryst._Comp."_Munksgaard_1970
_refine_ls_abs_structure_details   Flack_xabs_refined                   #ActaC
_refine_ls_abs_structure_Flack     0                                    #ActaC
_refine_ls_number_reflns           1341                                 #ActaC
_refine_ls_number_parameters       247                                  #ActaC
_refine_ls_number_restraints       23                                   #ActaC
_refine_ls_number_constraints      0                                    #ActaC
_refine_ls_R_factor_all               .06                               #ActaC
_refine_ls_R_factor_obs               .059                              #ActaC
_refine_ls_wR_factor_all              .059                              #ActaC
_refine_ls_wR_factor_obs              .059                              #ActaC
_refine_ls_goodness_of_fit_all       1.003                              #ActaC
_refine_ls_goodness_of_fit_obs       1.019                              #ActaC
_refine_ls_shift/esd_max              .583                              #ActaC
_refine_ls_shift/esd_mean             .047                              #ActaC
_refine_diff_density_min              -.205                             #ActaC
_refine_diff_density_max              .366                              #ActaC
 
 
_geom_special_details              ?                                    #ActaC
 
loop_
_geom_bond_atom_site_label_1                                            #ActaC
_geom_bond_atom_site_label_2                                            #ActaC
_geom_bond_distance                                                     #ActaC
_geom_bond_site_symmetry_1                                              #ActaC
_geom_bond_site_symmetry_2                                              #ActaC
_geom_bond_publ_flag                                                    #ActaC
  N1  C14  1.350(14)  3_655  3_655  ?
  N1  C2  1.482(10)  3_655  3_655  ?
  N1  C10  1.500(8)  3_655  3_655  ?
  C2  H22  1.00(4)  3_655  3_655  ?
  C2  H21  1.00(4)  3_655  3_655  ?
  C2  C3  1.498(10)  3_655  3_655  ?
  C3  H31  1.00(7)  3_655  3_655  ?
  C3  H32  1.00(4)  3_655  3_655  ?
  C3  C4  1.528(11)  3_655  3_655  ?
  C4  H41  1.00(5)  3_655  3_655  ?
  C4  H42  1.01(3)  3_655  3_655  ?
  C4  C5  1.555(11)  3_655  3_655  ?
  C5  H5  1.00(4)  3_655  3_655  ?
  C5  C10  1.521(9)  3_655  3_655  ?
  C5  C6  1.550(11)  3_655  3_655  ?
  C6  H62  1.00(5)  3_655  3_655  ?
  C6  H61  1.00(3)  3_655  3_655  ?
  C6  C7  1.514(12)  3_655  3_655  ?
  C7  H71  1.00(4)  3_655  3_655  ?
  C7  H72  1.00(4)  3_655  3_655  ?
  C7  C8  1.464(10)  3_655  3_655  ?
  C8  H8  1.00(4)  3_655  3_655  ?
  C8  O1  1.417(11)  3_655  3_655  ?
  C8  C9  1.539(10)  3_655  3_655  ?
  O1  H1o  1.01(10)  3_655  3_655  ?
  C9  H92  1.00(3)  3_655  3_655  ?
  C9  H91  1.00(4)  3_655  3_655  ?
  C9  C10  1.531(11)  3_655  3_655  ?
  C10  C11  1.563(13)  3_655  3_655  ?
  C11  H111  1.00(3)  3_655  3_655  ?
  C11  H112  1.00(4)  3_655  3_655  ?
  C11  C12  1.464(15)  3_655  3_655  ?
  C12  H121  1.00(7)  3_655  3_655  ?
  C12  H122  1.00(5)  3_655  3_655  ?
  C12  C13  1.533(12)  3_655  3_655  ?
  C13  H131  1.00(4)  3_655  3_655  ?
  C13  H132  1.00(5)  3_655  3_655  ?
  C13  C14  1.517(12)  3_655  3_655  ?
  C14  O2  1.233(8)  3_655  3_655  ?
  O1s  H2s  1.00(4)  1_655  1_655  ?
  O1s  H1s  1.00(5)  1_655  1_655  ?
 
loop_
_geom_contact_atom_site_label_1                                         #ActaC
_geom_contact_atom_site_label_2                                         #ActaC
_geom_contact_distance                                                  #ActaC
_geom_contact_site_symmetry_1                                           #ActaC
_geom_contact_site_symmetry_2                                           #ActaC
_geom_contact_publ_flag                                                 #ActaC
  H1s  H2s  1.52(12)  1_655  1_655  ?
  H121  H122  1.55(10)  3_655  3_655  ?
  H21  H22  1.55(7)  3_655  3_655  ?
  H111  H112  1.58(8)  3_655  3_655  ?
  H71  H72  1.59(5)  3_655  3_655  ?
  H61  H62  1.62(7)  3_655  3_655  ?
  H91  H92  1.64(7)  3_655  3_655  ?
  H31  H32  1.69(8)  3_655  3_655  ?
  O1s  H1o  1.76(9)  1_655  3_755  ?
  C8  H1o  1.8(2)  3_655  3_655  ?
  C2  H31  1.78(7)  3_655  3_655  ?
  C12  H132  1.81(7)  3_655  3_655  ?
  H131  H132  1.86(5)  3_655  3_655  ?
  C3  H41  1.86(7)  3_655  3_655  ?
  H41  H42  1.89(4)  3_655  3_655  ?
  C7  H8  1.91(6)  3_655  3_655  ?
  H8  H1o  1.9(3)  3_655  3_655  ?
  O1  H8  1.94(6)  3_655  3_655  ?
  H41  H91  1.95(7)  3_655  3_655  ?
  C12  H111  1.95(5)  3_655  3_655  ?
  C8  H71  1.96(5)  3_655  3_655  ?
  C6  H5  1.98(5)  3_655  3_655  ?
  C5  H61  1.99(5)  3_655  3_655  ?
  C11  H122  1.99(5)  3_655  3_655  ?
  C5  H41  2.00(6)  3_655  3_655  ?
  C8  H72  2.00(4)  3_655  3_655  ?
  C10  H91  2.01(5)  3_655  3_655  ?
  C12  H112  2.02(4)  3_655  3_655  ?
  C12  H131  2.02(7)  3_655  3_655  ?
  C7  H62  2.03(6)  3_655  3_655  ?
  C14  H132  2.03(7)  3_655  3_655  ?
  C5  H42  2.04(6)  3_655  3_655  ?
  C8  H91  2.05(4)  3_655  3_655  ?
  C14  H131  2.05(6)  3_655  3_655  ?
  N1  H22  2.05(4)  3_655  3_655  ?
  C3  H22  2.05(5)  3_655  3_655  ?
  H21  H31  2.06(9)  3_655  3_655  ?
  N1  H21  2.06(4)  3_655  3_655  ?
  C11  H121  2.06(6)  3_655  3_655  ?
  C8  H92  2.06(4)  3_655  3_655  ?
  C4  H5  2.06(5)  3_655  3_655  ?
  C3  H42  2.07(5)  3_655  3_655  ?
  H22  H31  2.07(9)  3_655  3_655  ?
  H122  H132  2.08(9)  3_655  3_655  ?
  H5  H61  2.08(7)  3_655  3_655  ?
  C5  H62  2.08(5)  3_655  3_655  ?
  C4  H32  2.09(5)  3_655  3_655  ?
  H72  H8  2.10(8)  3_655  3_655  ?
  C6  H72  2.11(4)  3_655  3_655  ?
  C6  H71  2.12(5)  3_655  3_655  ?
  C3  H21  2.12(4)  3_655  3_655  ?
  C13  H122  2.12(5)  3_655  3_655  ?
  C2  H32  2.13(4)  3_655  3_655  ?
  C10  H111  2.13(3)  3_655  3_655  ?
  H72  H1o  2.15(6)  3_655  3_655  ?
  C13  H121  2.15(10)  3_655  3_655  ?
  C4  H31  2.15(6)  3_655  3_655  ?
  C10  H5  2.17(4)  3_655  3_655  ?
  H31  H41  2.17(9)  3_655  3_655  ?
  H42  H5  2.17(8)  3_655  3_655  ?
  H111  H122  2.18(8)  3_655  3_655  ?
  C10  H92  2.18(3)  3_655  3_655  ?
  C9  H8  2.20(4)  3_655  3_655  ?
  H21  H91  2.21(7)  3_655  3_655  ?
  C10  H112  2.21(6)  3_655  3_655  ?
  H21  H41  2.22(7)  3_655  3_655  ?
  C7  H61  2.23(3)  3_655  3_655  ?
  H112  H122  2.23(8)  3_655  3_655  ?
  H31  H8  2.24(8)  3_655  3_755  ?
  O2  H22  2.24(5)  3_655  3_655  ?
  H112  H132  2.24(9)  3_655  3_655  ?
  H111  H121  2.24(9)  3_655  3_655  ?
  H5  H62  2.25(7)  3_655  3_655  ?
  H121  H131  2.25(12)  3_655  3_655  ?
  H2s  H1o  2.3(2)  1_655  3_755  ?
  N1  O2  2.258(12)  3_655  3_655  ?
  C2  H41  2.28(6)  3_655  3_655  ?
  H32  H42  2.29(8)  3_655  3_655  ?
  H8  H111  2.31(8)  3_655  3_655  ?
  H42  H61  2.33(8)  3_655  3_655  ?
  H62  H111  2.34(8)  3_655  3_655  ?
  H62  H72  2.35(7)  3_655  3_655  ?
  C7  H1o  2.35(8)  3_655  3_655  ?
  H21  H92  2.37(5)  3_655  4_756  ?
  C13  O2  2.372(9)  3_655  3_655  ?
  O1  C9  2.385(12)  3_655  3_655  ?
  H5  H112  2.39(8)  3_655  3_655  ?
  C11  H132  2.39(8)  3_655  3_655  ?
  C7  O1  2.402(7)  3_655  3_655  ?
  H22  H32  2.41(7)  3_655  3_655  ?
  C2  C14  2.418(14)  3_655  3_655  ?
  H1s  H1o  2.42(9)  1_655  3_755  ?
  N1  C3  2.447(11)  3_655  3_655  ?
  C14  H22  2.45(5)  3_655  3_655  ?
  C11  C13  2.457(14)  3_655  3_655  ?
  N1  C5  2.460(10)  3_655  3_655  ?
  H22  H8  2.46(6)  3_655  3_755  ?
  N1  C9  2.463(11)  3_655  3_655  ?
  H31  H72  2.47(7)  3_655  3_755  ?
  C2  C4  2.467(11)  3_655  3_655  ?
  O1  H71  2.47(5)  3_655  3_655  ?
  H41  H71  2.47(8)  3_655  3_655  ?
  C5  C11  2.472(14)  3_655  3_655  ?
  N1  C13  2.476(15)  3_655  3_655  ?
  H71  H132  2.48(8)  3_655  3_645  ?
  N1  C11  2.482(8)  3_655  3_655  ?
  H122  H131  2.49(8)  3_655  3_655  ?
  C7  C9  2.493(11)  3_655  3_655  ?
  H71  H91  2.49(7)  3_655  3_655  ?
  C6  C8  2.498(8)  3_655  3_655  ?
  O1  H92  2.50(5)  3_655  3_655  ?
  H62  H8  2.51(9)  3_655  3_655  ?
  C10  H41  2.52(7)  3_655  3_655  ?
  H92  H121  2.52(11)  3_655  3_655  ?
  H8  H92  2.52(7)  3_655  3_655  ?
  C4  C6  2.521(8)  3_655  3_655  ?
  C3  C5  2.523(7)  3_655  3_655  ?
  C10  C12  2.525(15)  3_655  3_655  ?
  C5  C9  2.525(8)  3_655  3_655  ?
  C2  C10  2.525(7)  3_655  3_655  ?
  C6  C10  2.533(11)  3_655  3_655  ?
  H1s  H1o  2.54(8)  1_655  4_756  ?
  C5  C7  2.547(12)  3_655  3_655  ?
  C10  C14  2.552(12)  3_655  3_655  ?
  C12  C14  2.556(9)  3_655  3_655  ?
  C8  C10  2.558(12)  3_655  3_655  ?
  N1  H91  2.56(5)  3_655  3_655  ?
  C4  C10  2.565(11)  3_655  3_655  ?
  C4  H61  2.57(5)  3_655  3_655  ?
  H71  H1o  2.57(6)  3_655  3_655  ?
  C9  C11  2.571(15)  3_655  3_655  ?
  O1  H91  2.57(4)  3_655  3_655  ?
  H61  H71  2.58(6)  3_655  3_655  ?
  O2  H131  2.60(7)  3_655  3_655  ?
  O1  H72  2.60(4)  3_655  3_655  ?
  O2  H121  2.61(6)  3_655  4_756  ?
  C5  H112  2.61(6)  3_655  3_655  ?
  C9  H41  2.61(6)  3_655  3_655  ?
  H61  H72  2.62(6)  3_655  3_655  ?
  H31  H42  2.63(8)  3_655  3_655  ?
  C11  H5  2.64(4)  3_655  3_655  ?
  C5  H91  2.64(6)  3_655  3_655  ?
  H22  H111  2.64(5)  3_655  3_755  ?
  H72  H112  2.65(6)  3_655  2_455  ?
  C7  H91  2.65(5)  3_655  3_655  ?
  C2  H91  2.65(5)  3_655  3_655  ?
  H42  H132  2.66(8)  3_655  2  ?
  C9  H111  2.66(5)  3_655  3_655  ?
  C6  H42  2.68(6)  3_655  3_655  ?
  H71  H8  2.69(7)  3_655  3_655  ?
  C6  H8  2.69(6)  3_655  3_655  ?
  C2  O2  2.693(14)  3_655  3_655  ?
  C8  H62  2.70(7)  3_655  3_655  ?
  C11  H62  2.70(6)  3_655  3_655  ?
  C13  H112  2.70(5)  3_655  3_655  ?
  H32  H5  2.70(8)  3_655  3_655  ?
  C14  H42  2.71(3)  3_655  2_565  ?
  H121  H132  2.71(10)  3_655  3_655  ?
  C9  H71  2.72(5)  3_655  3_655  ?
  H32  H41  2.72(8)  3_655  3_655  ?
  H62  H112  2.72(8)  3_655  3_655  ?
  C4  H91  2.73(6)  3_655  3_655  ?
  C10  H62  2.74(6)  3_655  3_655  ?
  H32  H132  2.74(6)  3_655  2  ?
  H32  H71  2.75(7)  3_655  2_565  ?
  C8  H111  2.75(6)  3_655  3_655  ?
  H62  H72  2.77(8)  3_655  2_465  ?
  H61  H112  2.78(9)  3_655  2_455  ?
  C4  H21  2.78(4)  3_655  3_655  ?
  N1  H32  2.78(5)  3_655  3_655  ?
  H22  H92  2.78(6)  3_655  4_756  ?
  N1  H92  2.78(4)  3_655  3_655  ?
  C6  H41  2.78(6)  3_655  3_655  ?
  H31  H62  2.78(8)  3_655  3_755  ?
  O1s  H21  2.79(4)  1_655  3_655  ?
  C3  H5  2.79(5)  3_655  3_655  ?
  H41  H5  2.80(7)  3_655  3_655  ?
  H62  H112  2.80(8)  3_655  2_455  ?
  C5  H32  2.80(6)  3_655  3_655  ?
  C10  H121  2.81(8)  3_655  3_655  ?
  O2  H132  2.81(8)  3_655  3_655  ?
  N1  C12  2.814(11)  3_655  3_655  ?
  H61  H111  2.82(7)  3_655  2_455  ?
  H32  H42  2.83(8)  3_655  2_565  ?
  C10  H21  2.83(5)  3_655  3_655  ?
  N1  H41  2.83(7)  3_655  3_655  ?
  C11  C14  2.839(9)  3_655  3_655  ?
  C5  H71  2.85(4)  3_655  3_655  ?
  H112  H121  2.85(7)  3_655  3_655  ?
  C9  H21  2.86(5)  3_655  3_655  ?
  C5  H111  2.86(4)  3_655  3_655  ?
  N1  H5  2.86(4)  3_655  3_655  ?
  H21  H8  2.87(6)  3_655  3_755  ?
  N1  H132  2.87(7)  3_655  3_655  ?
  C11  H92  2.87(4)  3_655  3_655  ?
  H62  H71  2.88(7)  3_655  3_655  ?
  N1  C4  2.880(13)  3_655  3_655  ?
  C7  H41  2.89(7)  3_655  3_655  ?
  O1s  H131  2.90(5)  1_655  4_746  ?
  C14  H121  2.90(6)  3_655  4_756  ?
  C4  H71  2.90(4)  3_655  3_655  ?
  C2  C5  2.907(8)  3_655  3_655  ?
  C6  H111  2.91(6)  3_655  3_655  ?
  O2  H42  2.91(3)  3_655  2_565  ?
  C10  H8  2.91(4)  3_655  3_655  ?
  H122  H1o  2.9(3)  3_655  3_665  ?
  H92  H111  2.93(7)  3_655  3_655  ?
  H8  H91  2.93(6)  3_655  3_655  ?
  C6  C9  2.930(8)  3_655  3_655  ?
  N1  H112  2.94(7)  3_655  3_655  ?
  C7  C10  2.947(13)  3_655  3_655  ?
  C2  H8  2.95(4)  3_655  3_755  ?
  O2  H61  2.95(3)  3_655  2_565  ?
  H21  H32  2.96(5)  3_655  3_655  ?
  C5  C8  2.966(9)  3_655  3_655  ?
  C9  H121  2.97(9)  3_655  3_655  ?
  H31  H112  2.97(9)  3_655  2  ?
  C3  C10  2.972(8)  3_655  3_655  ?
  O1s  H31  2.97(7)  1_655  3_655  ?
  N1  H42  2.99(5)  3_655  2_565  ?
  C11  H8  2.99(6)  3_655  3_655  ?
  H32  H61  2.99(7)  3_655  2_565  ?
  C10  C13  3.006(15)  3_655  3_655  ?
  H5  H72  3.01(6)  3_655  2_465  ?
  C14  H121  3.01(10)  3_655  3_655  ?
  C7  H31  3.01(6)  3_655  3  ?
  C6  H112  3.02(6)  3_655  2_455  ?
  H42  H5  3.02(8)  3_655  2  ?
  H71  H122  3.02(7)  3_655  3_645  ?
  O1s  H72  3.02(4)  1_655  3_755  ?
  C12  H92  3.03(5)  3_655  3_655  ?
  C2  H92  3.03(3)  3_655  4_756  ?
  C14  H21  3.03(4)  3_655  3_655  ?
  H61  H122  3.04(7)  3_655  2_455  ?
  H121  H131  3.04(11)  3_655  4_656  ?
  C6  C11  3.052(15)  3_655  3_655  ?
  O1s  H8  3.05(5)  1_655  3_755  ?
  H41  H61  3.06(7)  3_655  3_655  ?
  O1  H21  3.07(4)  3_655  4_656  ?
  H31  H1o  3.07(17)  3_655  3_755  ?
  C8  H31  3.07(6)  3_655  3  ?
  H32  H62  3.08(8)  3_655  3_755  ?
  C2  C9  3.081(8)  3_655  3_655  ?
  O2  H131  3.08(5)  3_655  4_756  ?
  C3  H8  3.09(5)  3_655  3_755  ?
  N1  H131  3.10(6)  3_655  3_655  ?
  H5  H111  3.11(7)  3_655  3_655  ?
  H42  H112  3.11(9)  3_655  2  ?
  N1  H31  3.11(7)  3_655  3_655  ?
  O1s  H41  3.13(6)  1_655  3_655  ?
  C4  C7  3.133(8)  3_655  3_655  ?
  C9  H1o  3.1(2)  3_655  3_655  ?
  O1  H91  3.14(5)  3_655  4_656  ?
  C14  H112  3.14(6)  3_655  3_655  ?
  N1  H121  3.15(10)  3_655  3_655  ?
  C4  C9  3.155(8)  3_655  3_655  ?
  C8  C11  3.155(16)  3_655  3_655  ?
  H122  H131  3.16(8)  3_655  4_656  ?
  C6  H91  3.17(5)  3_655  3_655  ?
  H21  H92  3.17(7)  3_655  3_655  ?
  H131  H1o  3.2(2)  3_655  4_766  ?
  O1  H122  3.18(5)  3_655  3_645  ?
  C13  H71  3.19(5)  3_655  3_665  ?
  C6  H112  3.19(6)  3_655  3_655  ?
  C9  C12  3.199(17)  3_655  3_655  ?
  C13  H42  3.21(4)  3_655  2_565  ?
  H22  H41  3.21(8)  3_655  3_655  ?
  C4  H32  3.21(4)  3_655  2  ?
  C10  H132  3.21(7)  3_655  3_655  ?
  H32  H112  3.22(7)  3_655  2  ?
  H111  H132  3.23(9)  3_655  3_655  ?
  C9  H62  3.24(6)  3_655  3_655  ?
  C11  H131  3.24(6)  3_655  3_655  ?
  C3  H91  3.25(5)  3_655  3_655  ?
  C8  H41  3.25(6)  3_655  3_655  ?
  C7  H112  3.25(5)  3_655  2_455  ?
  C11  H61  3.25(5)  3_655  2_465  ?
  H32  H41  3.26(7)  3_655  2_565  ?
  C9  H21  3.26(4)  3_655  4_656  ?
  H62  H71  3.27(7)  3_655  2_465  ?
  C13  H111  3.28(5)  3_655  3_655  ?
  H31  H5  3.28(8)  3_655  2  ?
  H41  H5  3.30(8)  3_655  2  ?
  H42  H71  3.30(7)  3_655  3_655  ?
  C3  H112  3.30(6)  3_655  2  ?
  C7  H111  3.30(6)  3_655  3_655  ?
  C4  H5  3.31(5)  3_655  2  ?
  C10  H61  3.31(4)  3_655  3_655  ?
  H31  H111  3.31(8)  3_655  3_755  ?
  C7  H5  3.31(5)  3_655  3_655  ?
  C7  H92  3.32(4)  3_655  3_655  ?
  H91  H1o  3.32(14)  3_655  4_756  ?
  C2  H42  3.32(4)  3_655  3_655  ?
  H22  H121  3.32(9)  3_655  4_756  ?
  C10  H71  3.33(4)  3_655  3_655  ?
  C3  H132  3.33(4)  3_655  2  ?
  C3  H62  3.33(5)  3_655  3_755  ?
  C4  H22  3.33(5)  3_655  3_655  ?
  O2  H21  3.33(4)  3_655  3_655  ?
  N1  H111  3.33(3)  3_655  3_655  ?
  H22  H61  3.33(7)  3_655  2_565  ?
  C9  H72  3.34(4)  3_655  3_655  ?
  C5  H21  3.34(5)  3_655  3_655  ?
  H21  H1o  3.34(19)  3_655  3_755  ?
  H92  H1o  3.3(2)  3_655  3_655  ?
  C5  H8  3.36(5)  3_655  3_655  ?
  H72  H122  3.36(7)  3_655  3_645  ?
  C10  H122  3.36(5)  3_655  3_655  ?
  H8  H92  3.36(7)  3_655  4_656  ?
  C10  H42  3.36(5)  3_655  3_655  ?
  C4  H62  3.37(5)  3_655  3_655  ?
  C10  H22  3.37(4)  3_655  3_655  ?
  O2  H122  3.37(4)  3_655  3_755  ?
  C11  H91  3.37(5)  3_655  3_655  ?
  C2  H5  3.38(5)  3_655  3_655  ?
  C10  H32  3.38(5)  3_655  3_655  ?
  C5  H31  3.40(6)  3_655  3_655  ?
  C6  H31  3.40(6)  3_655  3  ?
  H72  H111  3.40(7)  3_655  2_455  ?
  C7  H32  3.40(5)  3_655  2  ?
  H91  H1o  3.40(13)  3_655  3_655  ?
  C14  H122  3.40(5)  3_655  3_655  ?
  C3  H72  3.41(4)  3_655  3_755  ?
  H62  H122  3.41(9)  3_655  2_455  ?
  C4  H132  3.42(5)  3_655  2  ?
  C7  H62  3.42(6)  3_655  2_455  ?
  C5  H72  3.42(4)  3_655  3_655  ?
  C9  H5  3.43(4)  3_655  3_655  ?
  C12  O2  3.432(11)  3_655  4_656  ?
  C8  H61  3.43(3)  3_655  3_655  ?
  C5  H92  3.44(3)  3_655  3_655  ?
  C8  H22  3.44(4)  3_655  3  ?
  O1s  H131  3.44(7)  1_655  3_645  ?
  C7  H132  3.45(8)  3_655  3_645  ?
  C3  C14  3.453(13)  3_655  3_655  ?
  C9  H112  3.45(5)  3_655  3_655  ?
  O1  H131  3.45(6)  3_655  4_646  ?
  C11  H72  3.46(4)  3_655  2_465  ?
  C6  H32  3.46(5)  3_655  2  ?
  C6  H111  3.47(5)  3_655  2_455  ?
  H61  H72  3.47(7)  3_655  2_465  ?
  H41  H92  3.48(7)  3_655  3_655  ?
  H32  H111  3.48(7)  3_655  3_755  ?
  C6  H72  3.48(5)  3_655  2_465  ?
  H71  H131  3.49(7)  3_655  3_645  ?
  O1s  H122  3.49(5)  1_655  3_745  ?
  N1  H121  3.50(7)  3_655  4_756  ?
  C3  H42  3.50(7)  3_655  2_565  ?
  H32  H8  3.50(7)  3_655  3_755  ?
  C2  H92  3.50(4)  3_655  3_655  ?
  C14  H32  3.51(4)  3_655  3_655  ?
  O1s  H5  3.51(4)  1_655  2  ?
  C2  H111  3.51(3)  3_655  3_755  ?
  O1s  H1o  3.51(5)  1_655  4_756  ?
  O1  H131  3.52(7)  3_655  3_645  ?
  C9  C14  3.518(13)  3_655  3_655  ?
  C7  H42  3.52(6)  3_655  3_655  ?
  H42  H62  3.52(8)  3_655  3_655  ?
  C13  H121  3.53(8)  3_655  4_756  ?
  O1s  H92  3.55(5)  1_655  4_756  ?
  H41  H132  3.55(10)  3_655  3_645  ?
  H22  H91  3.55(6)  3_655  3_655  ?
  H8  H121  3.55(11)  3_655  3_655  ?
  C14  H92  3.55(5)  3_655  3_655  ?
  H71  H92  3.55(6)  3_655  3_655  ?
  C12  H71  3.55(4)  3_655  3_665  ?
  H72  H91  3.56(6)  3_655  3_655  ?
  H31  H91  3.56(8)  3_655  3_655  ?
  H92  H1o  3.6(2)  3_655  4_756  ?
  H91  H111  3.58(7)  3_655  3_655  ?
  O1s  H91  3.59(5)  1_655  4_756  ?
  C5  C14  3.588(12)  3_655  3_655  ?
  C5  H42  3.59(7)  3_655  2_565  ?
  O1s  H91  3.59(4)  1_655  3_655  ?
  C2  H42  3.59(6)  3_655  2_565  ?
  C8  H21  3.60(4)  3_655  4_656  ?
  C11  H42  3.60(6)  3_655  2_565  ?
  O2  H111  3.61(4)  3_655  3_755  ?
  C14  H61  3.61(4)  3_655  2_565  ?
  H112  H131  3.61(7)  3_655  3_655  ?
  C10  H42  3.61(6)  3_655  2_565  ?
  C4  H112  3.61(7)  3_655  2  ?
  H5  H91  3.61(7)  3_655  3_655  ?
  O2  H5  3.61(4)  3_655  2_565  ?
  C11  H22  3.62(4)  3_655  3  ?
  C12  H131  3.62(6)  3_655  4_656  ?
  H62  H111  3.63(8)  3_655  2_455  ?
  C11  H62  3.63(6)  3_655  2_465  ?
  C7  H122  3.63(5)  3_655  3_645  ?
  H21  H91  3.64(7)  3_655  4_756  ?
  H21  H121  3.64(9)  3_655  4_756  ?
  O1  H92  3.64(5)  3_655  4_656  ?
  C7  C11  3.652(16)  3_655  3_655  ?
  O2  H32  3.66(4)  3_655  3_655  ?
  O2  H122  3.67(7)  3_655  4_756  ?
  C10  O2  3.666(10)  3_655  3_655  ?
  C3  H111  3.67(4)  3_655  3_755  ?
  C12  H61  3.67(4)  3_655  2_465  ?
  C6  H122  3.69(6)  3_655  2_455  ?
  C12  O2  3.686(9)  3_655  3_655  ?
  N1  H92  3.69(4)  3_655  4_756  ?
  C5  H72  3.69(4)  3_655  2_465  ?
  C3  H5  3.70(5)  3_655  2  ?
  C4  C14  3.710(8)  3_655  2  ?
  C13  H32  3.71(4)  3_655  2_565  ?
  O1  H31  3.71(7)  3_655  3  ?
  C3  H71  3.71(5)  3_655  2_565  ?
  C2  H121  3.72(7)  3_655  4_756  ?
  C4  C8  3.721(7)  3_655  3_655  ?
  C3  O2  3.723(14)  3_655  3_655  ?
  C10  H131  3.72(6)  3_655  3_655  ?
  C6  C11  3.727(11)  3_655  2_455  ?
  O1  H132  3.73(7)  3_655  3_645  ?
  N1  H42  3.73(5)  3_655  3_655  ?
  C3  C9  3.736(8)  3_655  3_655  ?
  C14  H5  3.74(4)  3_655  3_655  ?
  C3  H61  3.74(6)  3_655  2_565  ?
  C10  H31  3.75(6)  3_655  3_655  ?
  C8  H121  3.75(9)  3_655  3_655  ?
  C6  O1  3.759(9)  3_655  3_655  ?
  N1  H122  3.76(5)  3_655  3_655  ?
  O1  C10  3.765(12)  3_655  3_655  ?
  C9  H22  3.77(6)  3_655  4_656  ?
  C14  H91  3.77(5)  3_655  3_655  ?
  C8  H21  3.77(5)  3_655  3  ?
  C13  H92  3.77(5)  3_655  3_655  ?
  C13  O2  3.775(9)  3_655  4_656  ?
  C6  H1o  3.78(13)  3_655  3_655  ?
  C5  C12  3.779(15)  3_655  3_655  ?
  C14  H111  3.78(3)  3_655  3_655  ?
  C12  H1o  3.8(3)  3_655  3_665  ?
  O1  H1o  3.80(3)  3_655  4_756  ?
  C5  H22  3.81(4)  3_655  3_655  ?
  C12  H8  3.81(6)  3_655  3_655  ?
  O1s  H1s  3.82(6)  1_655  2_656  ?
  C2  C13  3.826(14)  3_655  3_655  ?
  O1s  H132  3.83(8)  1_655  3_645  ?
  O1  C13  3.828(14)  3_655  3_645  ?
  C7  H111  3.83(6)  3_655  2_455  ?
  C12  C14  3.828(11)  3_655  4_656  ?
  C8  H5  3.83(4)  3_655  3_655  ?
  C11  H61  3.84(5)  3_655  3_655  ?
  C2  H61  3.84(5)  3_655  2_565  ?
  C9  H61  3.84(3)  3_655  3_655  ?
  O2  H92  3.84(4)  3_655  4_756  ?
  N1  C6  3.842(10)  3_655  3_655  ?
  O1  C9  3.845(9)  3_655  4_656  ?
  C2  C11  3.845(10)  3_655  3_655  ?
  C10  H72  3.85(4)  3_655  3_655  ?
  N1  C8  3.852(11)  3_655  3_655  ?
  C6  H92  3.85(3)  3_655  3_655  ?
  C4  O2  3.856(8)  3_655  2  ?
  O1  C12  3.869(16)  3_655  3_645  ?
  C3  C6  3.878(8)  3_655  3_655  ?
  O1s  H22  3.88(5)  1_655  3_655  ?
  C4  C11  3.884(13)  3_655  3_655  ?
  C9  H1o  3.89(15)  3_655  4_756  ?
  C2  H1o  3.9(2)  3_655  3_755  ?
  O1s  H61  3.89(4)  1_655  2  ?
  C14  H122  3.90(7)  3_655  4_756  ?
  O1  H21  3.91(5)  3_655  3  ?
  C6  O2  3.912(8)  3_655  2  ?
  N1  C4  3.913(10)  3_655  2_565  ?
  C9  C13  3.923(16)  3_655  3_655  ?
  C8  H112  3.93(6)  3_655  3_655  ?
  O2  H1o  3.9(2)  3_655  3_765  ?
  C2  C8  3.936(9)  3_655  3_755  ?
  O1s  H121  3.94(9)  1_655  4_746  ?
  C11  H31  3.94(8)  3_655  2_565  ?
  C3  C7  3.945(9)  3_655  3_755  ?
  O2  H121  3.95(10)  3_655  3_755  ?
  C8  H91  3.95(5)  3_655  4_656  ?
  C8  H92  3.95(4)  3_655  4_656  ?
  C9  H22  3.95(4)  3_655  3_655  ?
  C12  H5  3.96(4)  3_655  3_655  ?
  C13  H22  3.96(5)  3_655  3_655  ?
  C8  H122  3.97(5)  3_655  3_645  ?
  C13  H122  3.97(6)  3_655  4_756  ?
  C14  H92  3.98(4)  3_655  4_756  ?
  C3  H61  3.98(5)  3_655  3_655  ?
  C12  H22  3.98(4)  3_655  3  ?
  C6  H32  3.98(6)  3_655  3  ?
  C7  H5  3.98(5)  3_655  2_455  ?
  C3  C8  3.984(8)  3_655  3_755  ?
  O1s  H71  3.99(5)  1_655  3_755  ?
  C12  H62  3.99(6)  3_655  2_465  ?
  C5  H32  4.00(4)  3_655  2  ?
  C6  H62  4.00(6)  3_655  2_455  ?
  O1  H111  4.00(6)  3_655  3_655  ?
  N1  H61  4.00(5)  3_655  2_565  ?
  C2  C9  4.004(8)  3_655  4_756  ?
  C12  H42  4.00(5)  3_655  2_565  ?
  C3  H1o  4.01(16)  3_655  3_755  ?
  C11  H41  4.01(7)  3_655  3_655  ?
  C8  C12  4.018(17)  3_655  3_655  ?
  C9  H8  4.02(6)  3_655  4_756  ?
  C14  H5  4.02(4)  3_655  2_565  ?
  C9  H122  4.03(5)  3_655  3_655  ?
  C12  H91  4.03(5)  3_655  3_655  ?
  C3  C4  4.032(15)  3_655  2_565  ?
  C14  H131  4.03(6)  3_655  4_756  ?
  C4  H72  4.03(3)  3_655  3_655  ?
  C7  C11  4.041(10)  3_655  2_455  ?
  C11  O2  4.052(8)  3_655  3_655  ?
  C2  O1  4.056(11)  3_655  4_756  ?
  C4  C5  4.068(14)  3_655  2  ?
  C5  O2  4.086(8)  3_655  2  ?
  C12  O2  4.089(8)  3_655  3  ?
  C3  C6  4.104(8)  3_655  3_755  ?
  C4  C13  4.104(10)  3_655  2  ?
  C7  C13  4.124(14)  3_655  3_645  ?
  C4  C14  4.127(14)  3_655  3_655  ?
  C5  C13  4.186(15)  3_655  3_655  ?
  C3  C11  4.194(12)  3_655  2  ?
  C3  C13  4.245(11)  3_655  2  ?
  C5  O1  4.249(10)  3_655  3_655  ?
  C6  C7  4.254(13)  3_655  2_465  ?
  O1  C13  4.255(13)  3_655  4_646  ?
  C6  C12  4.266(11)  3_655  2_455  ?
  C12  C13  4.274(12)  3_655  4_656  ?
  C4  C11  4.279(10)  3_655  2  ?
  O1  O1  4.282(6)  3_655  4_756  ?
  O1  O1  4.282(6)  3_655  4_656  ?
  C3  C11  4.285(11)  3_655  3_655  ?
  C2  C12  4.285(12)  3_655  3_655  ?
  N1  C7  4.291(12)  3_655  3_655  ?
  C2  C6  4.316(9)  3_655  3_655  ?
  C7  C12  4.324(16)  3_655  3_645  ?
  C11  O2  4.339(8)  3_655  3  ?
  C3  C6  4.345(15)  3_655  2_565  ?
  C3  C7  4.347(12)  3_655  2_565  ?
  C4  C10  4.368(11)  3_655  2  ?
  C3  C14  4.380(10)  3_655  2  ?
  C5  C14  4.381(9)  3_655  2  ?
  C2  O1  4.400(10)  3_655  3_755  ?
  C2  C4  4.408(12)  3_655  2_565  ?
  C2  C7  4.423(10)  3_655  3_755  ?
  C8  C13  4.426(15)  3_655  3_645  ?
  C8  C9  4.432(8)  3_655  4_656  ?
  C2  C8  4.434(8)  3_655  3_655  ?
 
loop_
_geom_angle_atom_site_label_1                                           #ActaC
_geom_angle_atom_site_label_2                                           #ActaC
_geom_angle_atom_site_label_3                                           #ActaC
_geom_angle                                                             #ActaC
_geom_angle_site_symmetry_1                                             #ActaC
_geom_angle_site_symmetry_2                                             #ActaC
_geom_angle_site_symmetry_3                                             #ActaC
_geom_angle_publ_flag                                                   #ActaC
  C14  N1  C2  117.2(5)  3_655  3_655  3_655  ?
  C14  N1  C10  127.0(7)  3_655  3_655  3_655  ?
  C2  N1  C10  115.7(8)  3_655  3_655  3_655  ?
  H22  C2  H21  102(4)  3_655  3_655  3_655  ?
  H22  C2  N1  110(3)  3_655  3_655  3_655  ?
  H22  C2  C3  109(3)  3_655  3_655  3_655  ?
  H21  C2  N1  111(3)  3_655  3_655  3_655  ?
  H21  C2  C3  115(2)  3_655  3_655  3_655  ?
  N1  C2  C3  110.4(5)  3_655  3_655  3_655  ?
  H31  C3  H32  116(5)  3_655  3_655  3_655  ?
  H31  C3  C2  89(5)  3_655  3_655  3_655  ?
  H31  C3  C4  115(4)  3_655  3_655  3_655  ?
  H32  C3  C2  116(2)  3_655  3_655  3_655  ?
  H32  C3  C4  110(3)  3_655  3_655  3_655  ?
  C2  C3  C4  109.3(5)  3_655  3_655  3_655  ?
  H41  C4  H42  140(5)  3_655  3_655  3_655  ?
  H41  C4  C3  92(4)  3_655  3_655  3_655  ?
  H41  C4  C5  101(4)  3_655  3_655  3_655  ?
  H42  C4  C3  108(4)  3_655  3_655  3_655  ?
  H42  C4  C5  104(4)  3_655  3_655  3_655  ?
  C3  C4  C5  109.9(9)  3_655  3_655  3_655  ?
  H5  C5  C10  117(3)  3_655  3_655  3_655  ?
  H5  C5  C6  100(3)  3_655  3_655  3_655  ?
  H5  C5  C4  106(3)  3_655  3_655  3_655  ?
  C10  C5  C6  111.2(4)  3_655  3_655  3_655  ?
  C10  C5  C4  113.0(5)  3_655  3_655  3_655  ?
  C6  C5  C4  108.6(8)  3_655  3_655  3_655  ?
  H62  C6  H61  107(5)  3_655  3_655  3_655  ?
  H62  C6  C7  106(3)  3_655  3_655  3_655  ?
  H62  C6  C5  107(3)  3_655  3_655  3_655  ?
  H61  C6  C7  123(3)  3_655  3_655  3_655  ?
  H61  C6  C5  100(3)  3_655  3_655  3_655  ?
  C7  C6  C5  112.5(5)  3_655  3_655  3_655  ?
  H71  C7  H72  105(4)  3_655  3_655  3_655  ?
  H71  C7  C8  104(3)  3_655  3_655  3_655  ?
  H71  C7  C6  113(3)  3_655  3_655  3_655  ?
  H72  C7  C8  107(2)  3_655  3_655  3_655  ?
  H72  C7  C6  112(3)  3_655  3_655  3_655  ?
  C8  C7  C6  114.0(9)  3_655  3_655  3_655  ?
  H8  C8  O1  106(4)  3_655  3_655  3_655  ?
  H8  C8  C7  100(4)  3_655  3_655  3_655  ?
  H8  C8  C9  119(3)  3_655  3_655  3_655  ?
  O1  C8  C7  113.0(9)  3_655  3_655  3_655  ?
  O1  C8  C9  107.5(5)  3_655  3_655  3_655  ?
  C7  C8  C9  112.3(5)  3_655  3_655  3_655  ?
  H1o  O1  C8  92(11)  3_655  3_655  3_655  ?
  H92  C9  H91  110(4)  3_655  3_655  3_655  ?
  H92  C9  C10  118(3)  3_655  3_655  3_655  ?
  H92  C9  C8  107(3)  3_655  3_655  3_655  ?
  H91  C9  C10  103(3)  3_655  3_655  3_655  ?
  H91  C9  C8  105(3)  3_655  3_655  3_655  ?
  C10  C9  C8  112.9(5)  3_655  3_655  3_655  ?
  N1  C10  C5  109.0(4)  3_655  3_655  3_655  ?
  N1  C10  C9  108.7(5)  3_655  3_655  3_655  ?
  N1  C10  C11  108.3(8)  3_655  3_655  3_655  ?
  C5  C10  C9  111.7(8)  3_655  3_655  3_655  ?
  C5  C10  C11  106.6(5)  3_655  3_655  3_655  ?
  C9  C10  C11  112.5(5)  3_655  3_655  3_655  ?
  H111  C11  H112  103(5)  3_655  3_655  3_655  ?
  H111  C11  C12  103(3)  3_655  3_655  3_655  ?
  H111  C11  C10  111(3)  3_655  3_655  3_655  ?
  H112  C11  C12  108(3)  3_655  3_655  3_655  ?
  H112  C11  C10  117(4)  3_655  3_655  3_655  ?
  C12  C11  C10  113.0(6)  3_655  3_655  3_655  ?
  H121  C12  H122  101(7)  3_655  3_655  3_655  ?
  H121  C12  C11  112(5)  3_655  3_655  3_655  ?
  H121  C12  C13  115(6)  3_655  3_655  3_655  ?
  H122  C12  C11  106(4)  3_655  3_655  3_655  ?
  H122  C12  C13  112(3)  3_655  3_655  3_655  ?
  C11  C12  C13  110.2(7)  3_655  3_655  3_655  ?
  H131  C13  H132  136(6)  3_655  3_655  3_655  ?
  H131  C13  C14  107(4)  3_655  3_655  3_655  ?
  H131  C13  C12  104(4)  3_655  3_655  3_655  ?
  H132  C13  C14  106(4)  3_655  3_655  3_655  ?
  H132  C13  C12  89(5)  3_655  3_655  3_655  ?
  C14  C13  C12  113.8(9)  3_655  3_655  3_655  ?
  O2  C14  N1  121.8(8)  3_655  3_655  3_655  ?
  O2  C14  C13  118.8(10)  3_655  3_655  3_655  ?
  N1  C14  C13  119.4(6)  3_655  3_655  3_655  ?
  H2s  O1s  H1s  99(9)  1_655  1_655  1_655  ?
 
loop_
_geom_torsion_atom_site_label_1                                         #ActaC
_geom_torsion_atom_site_label_2                                         #ActaC
_geom_torsion_atom_site_label_3                                         #ActaC
_geom_torsion_atom_site_label_4                                         #ActaC
_geom_torsion                                                           #ActaC
_geom_torsion_site_symmetry_1                                           #ActaC
_geom_torsion_site_symmetry_2                                           #ActaC
_geom_torsion_site_symmetry_3                                           #ActaC
_geom_torsion_site_symmetry_4                                           #ActaC
_geom_torsion_publ_flag                                                 #ActaC
  C10  N1  C2  C3  57.9(8)  3_655  3_655  3_655  3_655  ?
  C10  N1  C2  H21  -70(3)  3_655  3_655  3_655  3_655  ?
  C10  N1  C2  H22  178(3)  3_655  3_655  3_655  3_655  ?
  C14  N1  C2  C3  -119.0(7)  3_655  3_655  3_655  3_655  ?
  C14  N1  C2  H21  113(3)  3_655  3_655  3_655  3_655  ?
  C14  N1  C2  H22  1(3)  3_655  3_655  3_655  3_655  ?
  C2  N1  C10  C5  -52.1(8)  3_655  3_655  3_655  3_655  ?
  C2  N1  C10  C9  69.9(7)  3_655  3_655  3_655  3_655  ?
  C2  N1  C10  C11  -167.6(5)  3_655  3_655  3_655  3_655  ?
  C14  N1  C10  C5  124.5(7)  3_655  3_655  3_655  3_655  ?
  C14  N1  C10  C9  -113.5(8)  3_655  3_655  3_655  3_655  ?
  C14  N1  C10  C11  8.9(7)  3_655  3_655  3_655  3_655  ?
  C2  N1  C14  C13  -175.0(6)  3_655  3_655  3_655  3_655  ?
  C2  N1  C14  O2  5.3(8)  3_655  3_655  3_655  3_655  ?
  C10  N1  C14  C13  8.5(9)  3_655  3_655  3_655  3_655  ?
  C10  N1  C14  O2  -171.2(5)  3_655  3_655  3_655  3_655  ?
  N1  C2  C3  C4  -59.0(10)  3_655  3_655  3_655  3_655  ?
  N1  C2  C3  H31  -176(4)  3_655  3_655  3_655  3_655  ?
  N1  C2  C3  H32  66(4)  3_655  3_655  3_655  3_655  ?
  H21  C2  C3  C4  67(3)  3_655  3_655  3_655  3_655  ?
  H21  C2  C3  H31  -50(5)  3_655  3_655  3_655  3_655  ?
  H21  C2  C3  H32  -168(5)  3_655  3_655  3_655  3_655  ?
  H22  C2  C3  C4  -180(3)  3_655  3_655  3_655  3_655  ?
  H22  C2  C3  H31  64(5)  3_655  3_655  3_655  3_655  ?
  H22  C2  C3  H32  -55(5)  3_655  3_655  3_655  3_655  ?
  C2  C3  C4  C5  58.0(9)  3_655  3_655  3_655  3_655  ?
  C2  C3  C4  H41  -44(4)  3_655  3_655  3_655  3_655  ?
  C2  C3  C4  H42  171(4)  3_655  3_655  3_655  3_655  ?
  H31  C3  C4  C5  156(5)  3_655  3_655  3_655  3_655  ?
  H31  C3  C4  H41  54(6)  3_655  3_655  3_655  3_655  ?
  H31  C3  C4  H42  -91(6)  3_655  3_655  3_655  3_655  ?
  H32  C3  C4  C5  -70(3)  3_655  3_655  3_655  3_655  ?
  H32  C3  C4  H41  -173(5)  3_655  3_655  3_655  3_655  ?
  H32  C3  C4  H42  42(5)  3_655  3_655  3_655  3_655  ?
  C3  C4  C5  C6  -178.7(5)  3_655  3_655  3_655  3_655  ?
  C3  C4  C5  C10  -54.9(9)  3_655  3_655  3_655  3_655  ?
  C3  C4  C5  H5  75(3)  3_655  3_655  3_655  3_655  ?
  H41  C4  C5  C6  -82(4)  3_655  3_655  3_655  3_655  ?
  H41  C4  C5  C10  41(4)  3_655  3_655  3_655  3_655  ?
  H41  C4  C5  H5  171(5)  3_655  3_655  3_655  3_655  ?
  H42  C4  C5  C6  66(4)  3_655  3_655  3_655  3_655  ?
  H42  C4  C5  C10  -170(4)  3_655  3_655  3_655  3_655  ?
  H42  C4  C5  H5  -41(5)  3_655  3_655  3_655  3_655  ?
  C4  C5  C6  C7  73.1(7)  3_655  3_655  3_655  3_655  ?
  C4  C5  C6  H61  -59(3)  3_655  3_655  3_655  3_655  ?
  C4  C5  C6  H62  -171(4)  3_655  3_655  3_655  3_655  ?
  C10  C5  C6  C7  -51.8(11)  3_655  3_655  3_655  3_655  ?
  C10  C5  C6  H61  176(3)  3_655  3_655  3_655  3_655  ?
  C10  C5  C6  H62  64(4)  3_655  3_655  3_655  3_655  ?
  H5  C5  C6  C7  -176(3)  3_655  3_655  3_655  3_655  ?
  H5  C5  C6  H61  51(4)  3_655  3_655  3_655  3_655  ?
  H5  C5  C6  H62  -61(5)  3_655  3_655  3_655  3_655  ?
  C4  C5  C10  N1  49.9(10)  3_655  3_655  3_655  3_655  ?
  C4  C5  C10  C9  -70.3(7)  3_655  3_655  3_655  3_655  ?
  C4  C5  C10  C11  166.5(7)  3_655  3_655  3_655  3_655  ?
  C6  C5  C10  N1  172.2(8)  3_655  3_655  3_655  3_655  ?
  C6  C5  C10  C9  52.1(8)  3_655  3_655  3_655  3_655  ?
  C6  C5  C10  C11  -71.1(9)  3_655  3_655  3_655  3_655  ?
  H5  C5  C10  N1  -74(4)  3_655  3_655  3_655  3_655  ?
  H5  C5  C10  C9  166(4)  3_655  3_655  3_655  3_655  ?
  H5  C5  C10  C11  43(4)  3_655  3_655  3_655  3_655  ?
  C5  C6  C7  C8  52.3(8)  3_655  3_655  3_655  3_655  ?
  C5  C6  C7  H71  -67(3)  3_655  3_655  3_655  3_655  ?
  C5  C6  C7  H72  175(3)  3_655  3_655  3_655  3_655  ?
  H61  C6  C7  C8  172(3)  3_655  3_655  3_655  3_655  ?
  H61  C6  C7  H71  53(5)  3_655  3_655  3_655  3_655  ?
  H61  C6  C7  H72  -66(4)  3_655  3_655  3_655  3_655  ?
  H62  C6  C7  C8  -65(4)  3_655  3_655  3_655  3_655  ?
  H62  C6  C7  H71  177(5)  3_655  3_655  3_655  3_655  ?
  H62  C6  C7  H72  58(5)  3_655  3_655  3_655  3_655  ?
  C6  C7  C8  O1  -173.4(4)  3_655  3_655  3_655  3_655  ?
  C6  C7  C8  C9  -51.6(9)  3_655  3_655  3_655  3_655  ?
  C6  C7  C8  H8  75(3)  3_655  3_655  3_655  3_655  ?
  H71  C7  C8  O1  -49(3)  3_655  3_655  3_655  3_655  ?
  H71  C7  C8  C9  72(3)  3_655  3_655  3_655  3_655  ?
  H71  C7  C8  H8  -161(4)  3_655  3_655  3_655  3_655  ?
  H72  C7  C8  O1  62(3)  3_655  3_655  3_655  3_655  ?
  H72  C7  C8  C9  -177(3)  3_655  3_655  3_655  3_655  ?
  H72  C7  C8  H8  -50(4)  3_655  3_655  3_655  3_655  ?
  C7  C8  O1  H1o  -59(11)  3_655  3_655  3_655  3_655  ?
  C9  C8  O1  H1o  177(11)  3_655  3_655  3_655  3_655  ?
  H8  C8  O1  H1o  49(12)  3_655  3_655  3_655  3_655  ?
  C7  C8  C9  C10  51.7(10)  3_655  3_655  3_655  3_655  ?
  C7  C8  C9  H91  -60(3)  3_655  3_655  3_655  3_655  ?
  C7  C8  C9  H92  -177(3)  3_655  3_655  3_655  3_655  ?
  O1  C8  C9  C10  176.5(7)  3_655  3_655  3_655  3_655  ?
  O1  C8  C9  H91  65(3)  3_655  3_655  3_655  3_655  ?
  O1  C8  C9  H92  -52(3)  3_655  3_655  3_655  3_655  ?
  H8  C8  C9  C10  -64(5)  3_655  3_655  3_655  3_655  ?
  H8  C8  C9  H91  -176(6)  3_655  3_655  3_655  3_655  ?
  H8  C8  C9  H92  67(5)  3_655  3_655  3_655  3_655  ?
  C8  C9  C10  N1  -172.7(7)  3_655  3_655  3_655  3_655  ?
  C8  C9  C10  C5  -52.3(8)  3_655  3_655  3_655  3_655  ?
  C8  C9  C10  C11  67.4(9)  3_655  3_655  3_655  3_655  ?
  H91  C9  C10  N1  -60(3)  3_655  3_655  3_655  3_655  ?
  H91  C9  C10  C5  61(3)  3_655  3_655  3_655  3_655  ?
  H91  C9  C10  C11  -179(3)  3_655  3_655  3_655  3_655  ?
  H92  C9  C10  N1  62(3)  3_655  3_655  3_655  3_655  ?
  H92  C9  C10  C5  -178(3)  3_655  3_655  3_655  3_655  ?
  H92  C9  C10  C11  -58(3)  3_655  3_655  3_655  3_655  ?
  N1  C10  C11  C12  -45.1(8)  3_655  3_655  3_655  3_655  ?
  N1  C10  C11  H111  -160(4)  3_655  3_655  3_655  3_655  ?
  N1  C10  C11  H112  82(4)  3_655  3_655  3_655  3_655  ?
  C5  C10  C11  C12  -162.2(7)  3_655  3_655  3_655  3_655  ?
  C5  C10  C11  H111  83(4)  3_655  3_655  3_655  3_655  ?
  C5  C10  C11  H112  -35(4)  3_655  3_655  3_655  3_655  ?
  C9  C10  C11  C12  75.1(9)  3_655  3_655  3_655  3_655  ?
  C9  C10  C11  H111  -40(4)  3_655  3_655  3_655  3_655  ?
  C9  C10  C11  H112  -158(4)  3_655  3_655  3_655  3_655  ?
  C10  C11  C12  C13  63.0(11)  3_655  3_655  3_655  3_655  ?
  C10  C11  C12  H121  -66(6)  3_655  3_655  3_655  3_655  ?
  C10  C11  C12  H122  -176(3)  3_655  3_655  3_655  3_655  ?
  H111  C11  C12  C13  -178(3)  3_655  3_655  3_655  3_655  ?
  H111  C11  C12  H121  53(7)  3_655  3_655  3_655  3_655  ?
  H111  C11  C12  H122  -56(5)  3_655  3_655  3_655  3_655  ?
  H112  C11  C12  C13  -68(5)  3_655  3_655  3_655  3_655  ?
  H112  C11  C12  H121  163(8)  3_655  3_655  3_655  3_655  ?
  H112  C11  C12  H122  53(6)  3_655  3_655  3_655  3_655  ?
  C11  C12  C13  C14  -43.2(10)  3_655  3_655  3_655  3_655  ?
  C11  C12  C13  H131  -159(4)  3_655  3_655  3_655  3_655  ?
  C11  C12  C13  H132  64(4)  3_655  3_655  3_655  3_655  ?
  H121  C12  C13  C14  85(6)  3_655  3_655  3_655  3_655  ?
  H121  C12  C13  H131  -31(7)  3_655  3_655  3_655  3_655  ?
  H121  C12  C13  H132  -168(7)  3_655  3_655  3_655  3_655  ?
  H122  C12  C13  C14  -161(4)  3_655  3_655  3_655  3_655  ?
  H122  C12  C13  H131  83(6)  3_655  3_655  3_655  3_655  ?
  H122  C12  C13  H132  -54(6)  3_655  3_655  3_655  3_655  ?
  C12  C13  C14  N1  8.6(9)  3_655  3_655  3_655  3_655  ?
  C12  C13  C14  O2  -171.7(7)  3_655  3_655  3_655  3_655  ?
  H131  C13  C14  N1  122(4)  3_655  3_655  3_655  3_655  ?
  H131  C13  C14  O2  -58(4)  3_655  3_655  3_655  3_655  ?
  H132  C13  C14  N1  -87(5)  3_655  3_655  3_655  3_655  ?
  H132  C13  C14  O2  93(5)  3_655  3_655  3_655  3_655  ?
 
 
_reflns_limit_h_min                0
_reflns_limit_h_max                9
_reflns_limit_k_min                0
_reflns_limit_k_max                10
_reflns_limit_l_min                0
_reflns_limit_l_max                23
_reflns_number_total               1390                                 #ActaC
_reflns_number_observed            1529                                 #ActaC
_reflns_observed_criterion         refl_observed_if_Iobs_>2.500_sigma(Iobs)
_reflns_d_resolution_high             .799
_reflns_d_resolution_low             9.519
 
loop_
_reflns_scale_group_code
_reflns_scale_meas_F
  ?  .141568
 
 
 
_publ_requested_journal            ?                                   #ActaC
_publ_requested_coeditor_name      ?                                   #ActaC
 
_publ_contact_author                                                   #ActaC
;
     ? name
     ? institute
     ? department
     ? address
     ? city
     ? country
;
_publ_contact_letter                                                   #ActaC
;
     ? letter to co-editor
;
 
_publ_contact_author_phone          ?                                  #ActaC
_publ_contact_author_fax            ?                                  #ActaC
_publ_contact_author_email          ?                                  #ActaC
 
loop_
_publ_author_name                                                      #ActaC
_publ_author_address                                                   #ActaC
 
  '? surname, initials'
;    ? institute
     ? department
     ? address
     ? city
     ? country
;
 
_publ_section_title                                                    #ActaC
;
 ?
;
_publ_section_abstract                                                 #ActaC
;
 ?
;
_publ_section_comment                                                  #ActaC
;
 ?
;
_publ_section_experimental                                             #ActaC
;
 ?
;
_publ_section_references                                               #ActaC
;
 ?
;
_publ_section_figure_captions                                          #ActaC
;
 ?
;
_publ_section_acknowledgements                                         #ActaC
;
 ?
;
 #==============================================================================
 
 #      (IUCr Office Use Only)
 
_journal_date_recd_electronic     ?
_journal_date_to_coeditor         ?
_journal_date_from_coeditor       ?
_journal_date_accepted            ?
_journal_date_printers_first      ?
_journal_date_printers_final      ?
_journal_date_proofs_out          ?
_journal_date_proofs_in           ?
_journal_coeditor_name            ?
_journal_coeditor_code            ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code          ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM               ?
_journal_name_full                ?
_journal_year                     ?
_journal_volume                   ?
_journal_issue                    ?
_journal_page_first               ?
_journal_page_last                ?
_journal_suppl_publ_number        ?
_journal_suppl_publ_pages         ?
 
