data_General _audit_creation_date 2012-06-06 _audit_creation_method 'by CrystalStructure 4.0' _audit_update_record ? #============================================================================== # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'ENTER NAME' _publ_contact_author_email 'ENTER EMAIL ADDRESS' _publ_contact_author_fax 'ENTER FAX NUMBER' _publ_contact_author_phone 'ENTER PHONE NUMBER' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal 'ENTER JOURNAL NAME HERE' _publ_requested_category 'CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #============================================================================== # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES Rigaku (2010). CrystalStructure. Version 4.0. Rigaku Corporation, Tokyo, Japan. Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M., Polidori, G., and Camalli, M. (1994) J. Appl. Cryst., 27, 435. SIR92 Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122. Rigaku (1999). NUMABS. Rigaku Corporation, Tokyo, Japan. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #============================================================================== data_2012-6-6-imide #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C9 H12 N2 O4' _chemical_formula_moiety 'C9 H12 N2 O4' _chemical_formula_weight 212.20 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 '+X,+Y,+Z' 2 '-X,1/2+Y,1/2-Z' 3 '-X,-Y,-Z' 4 '+X,1/2-Y,1/2+Z' #------------------------------------------------------------------------------ _cell_length_a 7.7215(3) _cell_length_b 7.90305(19) _cell_length_c 16.5104(4) _cell_angle_alpha 90.0000 _cell_angle_beta 101.8985(16) _cell_angle_gamma 90.0000 _cell_volume 985.87(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 9420 _cell_measurement_theta_min 5.47 _cell_measurement_theta_max 68.21 _cell_measurement_temperature 173 #------------------------------------------------------------------------------ _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.800 _exptl_crystal_size_mid 0.600 _exptl_crystal_size_min 0.600 _exptl_crystal_density_diffrn 1.430 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 448.00 _exptl_absorpt_coefficient_mu 0.968 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'NUMABS (Rigaku, 1999)' _exptl_absorpt_correction_T_min 0.547 _exptl_absorpt_correction_T_max 0.560 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 173 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54187 _diffrn_measurement_device_type 'Rigaku R-AXIS RAPID' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.000 _diffrn_reflns_number 9872 _diffrn_reflns_av_R_equivalents 0.0373 _diffrn_reflns_theta_max 68.21 _diffrn_reflns_theta_full 68.21 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measured_fraction_theta_full 0.991 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 1792 _reflns_number_gt 1608 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0549 _refine_ls_wR_factor_ref 0.1430 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 1792 _refine_ls_number_parameters 144 _refine_ls_goodness_of_fit_ref 1.175 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0795P)^2^+0.3987P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_diff_density_max 0.420 _refine_diff_density_min -0.530 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'H' 'H' 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; 'O' 'O' 0.0492 0.0322 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; 'N' 'N' 0.0311 0.0180 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 1.03526(18) 0.50471(17) 0.13553(8) 0.0286(4) Uani 1.0 4 d . . . O2 O 0.59320(17) 0.41518(18) 0.23623(8) 0.0301(4) Uani 1.0 4 d . . . O3 O 0.94323(19) 0.5392(3) 0.25538(9) 0.0401(5) Uani 1.0 4 d . . . O4 O 0.6394(2) 0.2672(2) -0.00225(8) 0.0380(4) Uani 1.0 4 d . . . N5 N 0.7757(2) 0.3986(2) 0.14348(10) 0.0267(4) Uani 1.0 4 d . . . N6 N 0.3515(3) 0.1915(2) -0.03136(9) 0.0279(4) Uani 1.0 4 d . . . C7 C 0.4970(3) 0.2481(3) 0.02045(11) 0.0252(5) Uani 1.0 4 d . . . C8 C 0.9210(3) 0.4859(3) 0.18585(11) 0.0249(5) Uani 1.0 4 d . . . C9 C 0.3431(3) 0.2146(3) 0.13586(11) 0.0251(5) Uani 1.0 4 d . . . C10 C 0.4800(3) 0.2800(3) 0.10808(11) 0.0224(4) Uani 1.0 4 d . . . C11 C 0.1981(3) 0.1221(3) 0.08052(12) 0.0314(5) Uani 1.0 4 d . . . C12 C 0.6196(3) 0.3707(3) 0.16938(10) 0.0228(4) Uani 1.0 4 d . . . C13 C 1.1863(3) 0.6123(3) 0.16738(12) 0.0315(5) Uani 1.0 4 d . . . C14 C 0.3571(3) 0.1595(3) -0.11787(11) 0.0349(5) Uani 1.0 4 d . . . C15 C 0.1790(3) 0.1862(3) -0.00736(12) 0.0342(5) Uani 1.0 4 d . . . H11A H 0.0857 0.1394 0.0994 0.0377 Uiso 1.0 4 calc R . . H11B H 0.2245 -0.0005 0.0825 0.0377 Uiso 1.0 4 calc R . . H13A H 1.1448 0.7235 0.1814 0.0378 Uiso 1.0 4 calc R . . H13B H 1.2579 0.6254 0.1252 0.0378 Uiso 1.0 4 calc R . . H13C H 1.2583 0.5605 0.2170 0.0378 Uiso 1.0 4 calc R . . H14A H 0.2830 0.2427 -0.1531 0.0419 Uiso 1.0 4 calc R . . H14B H 0.3127 0.0454 -0.1332 0.0419 Uiso 1.0 4 calc R . . H14C H 0.4794 0.1691 -0.1253 0.0419 Uiso 1.0 4 calc R . . H15A H 0.0981 0.1109 -0.0456 0.0410 Uiso 1.0 4 calc R . . H15B H 0.1267 0.3010 -0.0117 0.0410 Uiso 1.0 4 calc R . . H16 H 0.3470 0.2218 0.1959 0.0406 Uiso 1.0 4 calc R . . H17 H 0.7773 0.3656 0.0939 0.0458 Uiso 1.0 4 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.0262(8) 0.0349(8) 0.0258(7) -0.0062(6) 0.0081(6) -0.0041(6) O2 0.0310(8) 0.0381(8) 0.0221(7) -0.0011(6) 0.0074(6) -0.0054(6) O3 0.0346(9) 0.0617(11) 0.0249(8) -0.0137(8) 0.0081(6) -0.0126(7) O4 0.0361(9) 0.0546(10) 0.0266(8) -0.0134(7) 0.0143(6) -0.0107(7) N5 0.0268(9) 0.0331(9) 0.0211(8) -0.0040(7) 0.0069(7) -0.0061(7) N6 0.0305(9) 0.0328(9) 0.0205(8) -0.0053(7) 0.0051(7) -0.0021(7) C7 0.0304(11) 0.0242(10) 0.0220(10) -0.0036(8) 0.0080(8) -0.0010(7) C8 0.0239(10) 0.0280(10) 0.0227(9) 0.0006(8) 0.0045(7) -0.0002(7) C9 0.0279(10) 0.0251(10) 0.0228(10) 0.0011(8) 0.0065(8) 0.0022(7) C10 0.0246(10) 0.0220(9) 0.0206(9) 0.0010(7) 0.0052(7) 0.0010(7) C11 0.0323(11) 0.0324(11) 0.0307(10) -0.0079(9) 0.0091(8) 0.0006(8) C12 0.0266(10) 0.0218(9) 0.0204(9) 0.0019(7) 0.0056(7) 0.0017(7) C13 0.0254(10) 0.0352(12) 0.0333(11) -0.0070(8) 0.0048(8) 0.0000(8) C14 0.0456(13) 0.0362(12) 0.0210(10) 0.0001(10) 0.0023(9) -0.0045(8) C15 0.0285(11) 0.0441(13) 0.0276(10) -0.0051(9) 0.0004(8) 0.0001(9) #============================================================================== _computing_data_collection 'RAPID AUTO (Rigaku, ????)' _computing_cell_refinement 'RAPID AUTO' _computing_data_reduction 'RAPID AUTO' _computing_structure_solution 'SIR92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 O1 C8 1.339(3) yes . . O1 C13 1.451(3) yes . . O2 C12 1.215(3) yes . . O3 C8 1.201(3) yes . . O4 C7 1.242(3) yes . . N5 C8 1.379(3) yes . . N5 C12 1.377(3) yes . . N6 C7 1.341(3) yes . . N6 C14 1.460(3) yes . . N6 C15 1.467(3) yes . . C7 C10 1.501(3) yes . . C9 C10 1.340(3) yes . . C9 C11 1.483(3) yes . . C10 C12 1.500(3) yes . . C11 C15 1.515(3) yes . . N5 H17 0.861 no . . C9 H16 0.986 no . . C11 H11A 0.990 no . . C11 H11B 0.990 no . . C13 H13A 0.980 no . . C13 H13B 0.980 no . . C13 H13C 0.980 no . . C14 H14A 0.980 no . . C14 H14B 0.980 no . . C14 H14C 0.980 no . . C15 H15A 0.990 no . . C15 H15B 0.990 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 C8 O1 C13 115.05(15) yes . . . C8 N5 C12 126.53(17) yes . . . C7 N6 C14 119.48(18) yes . . . C7 N6 C15 121.69(16) yes . . . C14 N6 C15 118.10(16) yes . . . O4 C7 N6 121.71(18) yes . . . O4 C7 C10 121.96(16) yes . . . N6 C7 C10 116.28(18) yes . . . O1 C8 O3 124.83(18) yes . . . O1 C8 N5 108.19(16) yes . . . O3 C8 N5 127.0(2) yes . . . C10 C9 C11 121.86(18) yes . . . C7 C10 C9 119.82(16) yes . . . C7 C10 C12 122.50(17) yes . . . C9 C10 C12 117.47(17) yes . . . C9 C11 C15 109.73(18) yes . . . O2 C12 N5 123.86(16) yes . . . O2 C12 C10 121.31(18) yes . . . N5 C12 C10 114.83(16) yes . . . N6 C15 C11 110.72(16) yes . . . C8 N5 H17 117.605 no . . . C12 N5 H17 115.601 no . . . C10 C9 H16 117.289 no . . . C11 C9 H16 120.659 no . . . C9 C11 H11A 109.723 no . . . C9 C11 H11B 109.724 no . . . C15 C11 H11A 109.718 no . . . C15 C11 H11B 109.722 no . . . H11A C11 H11B 108.206 no . . . O1 C13 H13A 109.470 no . . . O1 C13 H13B 109.473 no . . . O1 C13 H13C 109.472 no . . . H13A C13 H13B 109.470 no . . . H13A C13 H13C 109.468 no . . . H13B C13 H13C 109.475 no . . . N6 C14 H14A 109.468 no . . . N6 C14 H14B 109.474 no . . . N6 C14 H14C 109.474 no . . . H14A C14 H14B 109.470 no . . . H14A C14 H14C 109.469 no . . . H14B C14 H14C 109.472 no . . . N6 C15 H15A 109.498 no . . . N6 C15 H15B 109.501 no . . . C11 C15 H15A 109.503 no . . . C11 C15 H15B 109.507 no . . . H15A C15 H15B 108.072 no . . . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 C13 O1 C8 O3 -6.3(3) no . . . . C13 O1 C8 N5 172.81(13) no . . . . C8 N5 C12 O2 -3.2(3) no . . . . C8 N5 C12 C10 176.58(15) no . . . . C12 N5 C8 O1 -171.72(16) no . . . . C12 N5 C8 O3 7.3(3) no . . . . C14 N6 C7 O4 -3.2(3) no . . . . C14 N6 C7 C10 179.22(15) no . . . . C7 N6 C15 C11 -42.3(3) no . . . . C15 N6 C7 O4 -173.28(17) no . . . . C15 N6 C7 C10 9.2(3) no . . . . C14 N6 C15 C11 147.53(16) no . . . . O4 C7 C10 C9 -161.31(16) no . . . . O4 C7 C10 C12 13.2(3) no . . . . N6 C7 C10 C9 16.2(3) no . . . . N6 C7 C10 C12 -169.26(14) no . . . . C10 C9 C11 C15 -27.8(3) no . . . . C11 C9 C10 C7 -5.1(3) no . . . . C11 C9 C10 C12 -179.89(15) no . . . . C7 C10 C12 O2 170.00(15) no . . . . C7 C10 C12 N5 -9.8(3) no . . . . C9 C10 C12 O2 -15.4(3) no . . . . C9 C10 C12 N5 164.82(15) no . . . . C9 C11 C15 N6 48.8(3) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 O1 C12 3.532(3) no . . O2 O3 2.831(2) no . . O2 C8 2.877(3) no . . O2 C9 2.769(3) no . . O3 C12 2.928(3) no . . O3 C13 2.663(3) no . . O4 N5 2.633(2) no . . O4 C9 3.572(3) no . . O4 C12 2.984(3) no . . O4 C14 2.721(3) no . . O4 C15 3.597(3) no . . N5 C7 2.893(3) no . . N5 C13 3.542(3) no . . N6 C9 2.781(3) no . . C7 C11 2.872(3) no . . C10 C15 2.785(3) no . . O1 C9 3.302(3) no . 1_655 O1 C11 3.467(3) no . 1_655 O1 C15 3.426(3) no . 3_665 O2 C9 3.142(3) no . 2_655 O2 C11 3.524(3) no . 2_655 O2 C13 3.481(3) no . 1_455 O2 C13 3.169(3) no . 2_745 O2 C14 3.359(3) no . 4_555 O3 C9 3.416(3) no . 2_655 O3 C11 3.191(3) no . 2_655 O4 C13 3.415(3) no . 3_765 C8 C14 3.568(3) no . 3_665 C9 O1 3.302(3) no . 1_455 C9 O2 3.142(3) no . 2_645 C9 O3 3.416(3) no . 2_645 C9 C13 3.446(3) no . 1_455 C11 O1 3.467(3) no . 1_455 C11 O2 3.524(3) no . 2_645 C11 O3 3.191(3) no . 2_645 C12 C13 3.467(3) no . 2_745 C13 O2 3.481(3) no . 1_655 C13 O2 3.169(3) no . 2_755 C13 O4 3.415(3) no . 3_765 C13 C9 3.446(3) no . 1_655 C13 C12 3.467(3) no . 2_755 C14 O2 3.359(3) no . 4_554 C14 C8 3.568(3) no . 3_665 C15 O1 3.426(3) no . 3_665 O1 H17 2.2544 no . . O2 H16 2.4231 no . . O2 H17 3.0122 no . . O3 H13A 2.6114 no . . O3 H13C 2.6420 no . . O3 H17 3.0365 no . . O4 H14A 3.3151 no . . O4 H14B 3.4448 no . . O4 H14C 2.2854 no . . O4 H17 1.8875 no . . N6 H11A 3.2973 no . . N6 H11B 2.7492 no . . C7 H11B 3.1978 no . . C7 H14A 2.9984 no . . C7 H14B 3.0891 no . . C7 H14C 2.4631 no . . C7 H15A 3.2357 no . . C7 H15B 2.8300 no . . C7 H16 3.3400 no . . C7 H17 2.4365 no . . C8 H13A 2.5633 no . . C8 H13B 3.1720 no . . C8 H13C 2.6159 no . . C9 H15A 3.2999 no . . C9 H15B 2.7421 no . . C10 H11A 3.2163 no . . C10 H11B 2.9396 no . . C10 H15B 3.0264 no . . C10 H17 2.4505 no . . C12 H16 2.5268 no . . C14 H15A 2.5607 no . . C14 H15B 2.9618 no . . C15 H14A 2.7258 no . . C15 H14B 2.7406 no . . C15 H14C 3.3252 no . . C15 H16 3.3504 no . . H11A H15A 2.4261 no . . H11A H15B 2.3108 no . . H11A H16 2.3886 no . . H11B H15A 2.3129 no . . H11B H15B 2.8612 no . . H11B H16 2.5988 no . . H14A H15A 2.7053 no . . H14A H15B 2.8770 no . . H14B H15A 2.4697 no . . H14B H15B 3.3704 no . . H14C H15A 3.4949 no . . H15B H16 3.5540 no . . O1 H11A 2.9899 no . 1_655 O1 H14A 3.2251 no . 3_665 O1 H15A 3.4444 no . 3_665 O1 H15B 3.1160 no . 1_655 O1 H15B 2.6541 no . 3_665 O1 H16 3.2862 no . 1_655 O2 H11B 3.1056 no . 2_655 O2 H13A 2.6651 no . 2_745 O2 H13B 3.2963 no . 1_455 O2 H13B 3.2738 no . 2_745 O2 H13C 2.7876 no . 1_455 O2 H13C 3.0663 no . 2_745 O2 H14A 3.2637 no . 3_665 O2 H14A 3.5269 no . 4_555 O2 H14B 3.3699 no . 4_555 O2 H14C 2.6959 no . 4_555 O2 H16 2.6697 no . 2_655 O3 H11A 2.5778 no . 2_655 O3 H11B 3.2203 no . 2_655 O3 H13A 2.8400 no . 2_745 O3 H14A 2.7676 no . 3_665 O3 H14A 3.5343 no . 4_655 O3 H14B 3.1311 no . 4_655 O3 H15A 3.4661 no . 4_655 O3 H16 2.9151 no . 2_655 O4 H11B 2.8062 no . 3_655 O4 H13B 2.4763 no . 3_765 O4 H14B 3.3019 no . 3_655 N5 H11A 3.3432 no . 1_655 N5 H13A 3.1494 no . 2_745 N5 H13C 3.5720 no . 2_745 N5 H14A 2.8804 no . 3_665 N5 H14B 3.5717 no . 3_655 N5 H15B 3.4075 no . 3_665 C7 H11B 3.5841 no . 3_655 C7 H13B 3.4985 no . 3_765 C7 H14B 3.1426 no . 3_655 C8 H11A 3.4502 no . 1_655 C8 H13A 3.1335 no . 2_745 C8 H14A 2.6500 no . 3_665 C8 H15B 3.2861 no . 3_665 C9 H13B 3.3100 no . 1_455 C9 H13C 3.1723 no . 1_455 C9 H14B 3.3662 no . 3_655 C9 H14C 3.3472 no . 3_655 C10 H13B 3.2667 no . 1_455 C10 H13C 3.5150 no . 1_455 C10 H14B 3.0117 no . 3_655 C10 H14C 3.5696 no . 3_655 C11 H14C 3.3601 no . 3_655 C11 H15A 2.8998 no . 3_555 C12 H13A 2.9809 no . 2_745 C12 H13B 3.3971 no . 1_455 C12 H13C 3.3997 no . 1_455 C12 H13C 3.1124 no . 2_745 C12 H14A 3.1713 no . 3_665 C12 H14B 3.4016 no . 3_655 C12 H16 3.5322 no . 2_655 C13 H11B 3.4038 no . 1_665 C13 H14B 3.4662 no . 4_655 C13 H14C 3.2967 no . 3_765 C13 H15A 3.4397 no . 3_665 C13 H15B 3.2175 no . 3_665 C13 H16 3.3234 no . 1_655 C14 H11B 3.4026 no . 3_655 C14 H13B 3.4480 no . 3_765 C14 H13C 3.1903 no . 4_454 C14 H16 3.2009 no . 4_554 C15 H11A 3.4389 no . 3_555 C15 H11B 3.4358 no . 3_555 C15 H13A 3.4718 no . 3_665 C15 H15A 3.4092 no . 3_555 H11A O1 2.9899 no . 1_455 H11A O3 2.5778 no . 2_645 H11A N5 3.3432 no . 1_455 H11A C8 3.4502 no . 1_455 H11A C15 3.4389 no . 3_555 H11A H13A 3.5478 no . 1_445 H11A H14B 3.5520 no . 3_555 H11A H15A 2.4890 no . 3_555 H11A H17 2.9640 no . 1_455 H11B O2 3.1056 no . 2_645 H11B O3 3.2203 no . 2_645 H11B O4 2.8062 no . 3_655 H11B C7 3.5841 no . 3_655 H11B C13 3.4038 no . 1_445 H11B C14 3.4026 no . 3_655 H11B C15 3.4358 no . 3_555 H11B H13A 2.8665 no . 1_445 H11B H13B 3.0380 no . 1_445 H11B H14B 3.5158 no . 3_655 H11B H14C 2.6147 no . 3_655 H11B H15A 2.5904 no . 3_555 H13A O2 2.6651 no . 2_755 H13A O3 2.8400 no . 2_755 H13A N5 3.1494 no . 2_755 H13A C8 3.1335 no . 2_755 H13A C12 2.9809 no . 2_755 H13A C15 3.4718 no . 3_665 H13A H11A 3.5478 no . 1_665 H13A H11B 2.8665 no . 1_665 H13A H14A 3.2498 no . 3_665 H13A H14C 3.3327 no . 3_765 H13A H15A 2.9194 no . 3_665 H13A H15B 3.1395 no . 3_665 H13B O2 3.2963 no . 1_655 H13B O2 3.2738 no . 2_755 H13B O4 2.4763 no . 3_765 H13B C7 3.4985 no . 3_765 H13B C9 3.3100 no . 1_655 H13B C10 3.2667 no . 1_655 H13B C12 3.3971 no . 1_655 H13B C14 3.4480 no . 3_765 H13B H11B 3.0380 no . 1_665 H13B H14C 2.5980 no . 3_765 H13B H15A 3.4839 no . 3_665 H13B H15B 3.4299 no . 1_655 H13B H15B 3.2205 no . 3_665 H13B H16 3.4174 no . 1_655 H13B H17 3.5721 no . 3_765 H13C O2 2.7876 no . 1_655 H13C O2 3.0663 no . 2_755 H13C N5 3.5720 no . 2_755 H13C C9 3.1723 no . 1_655 H13C C10 3.5150 no . 1_655 H13C C12 3.3997 no . 1_655 H13C C12 3.1124 no . 2_755 H13C C14 3.1903 no . 4_655 H13C H14A 3.1947 no . 4_655 H13C H14B 2.5607 no . 4_655 H13C H14C 3.4965 no . 3_765 H13C H14C 3.3389 no . 4_655 H13C H16 2.8034 no . 1_655 H13C H16 3.3427 no . 2_755 H14A O1 3.2251 no . 3_665 H14A O2 3.2637 no . 3_665 H14A O2 3.5269 no . 4_554 H14A O3 2.7676 no . 3_665 H14A O3 3.5343 no . 4_454 H14A N5 2.8804 no . 3_665 H14A C8 2.6500 no . 3_665 H14A C12 3.1713 no . 3_665 H14A H13A 3.2498 no . 3_665 H14A H13C 3.1947 no . 4_454 H14A H16 2.6555 no . 4_554 H14A H17 3.3080 no . 3_665 H14B O2 3.3699 no . 4_554 H14B O3 3.1311 no . 4_454 H14B O4 3.3019 no . 3_655 H14B N5 3.5717 no . 3_655 H14B C7 3.1426 no . 3_655 H14B C9 3.3662 no . 3_655 H14B C10 3.0117 no . 3_655 H14B C12 3.4016 no . 3_655 H14B C13 3.4662 no . 4_454 H14B H11A 3.5520 no . 3_555 H14B H11B 3.5158 no . 3_655 H14B H13C 2.5607 no . 4_454 H14B H16 3.4244 no . 4_554 H14B H17 3.4117 no . 3_655 H14C O2 2.6959 no . 4_554 H14C C9 3.3472 no . 3_655 H14C C10 3.5696 no . 3_655 H14C C11 3.3601 no . 3_655 H14C C13 3.2967 no . 3_765 H14C H11B 2.6147 no . 3_655 H14C H13A 3.3327 no . 3_765 H14C H13B 2.5980 no . 3_765 H14C H13C 3.4965 no . 3_765 H14C H13C 3.3389 no . 4_454 H14C H16 3.0426 no . 4_554 H15A O1 3.4444 no . 3_665 H15A O3 3.4661 no . 4_454 H15A C11 2.8998 no . 3_555 H15A C13 3.4397 no . 3_665 H15A C15 3.4092 no . 3_555 H15A H11A 2.4890 no . 3_555 H15A H11B 2.5904 no . 3_555 H15A H13A 2.9194 no . 3_665 H15A H13B 3.4839 no . 3_665 H15A H15A 2.9276 no . 3_555 H15B O1 3.1160 no . 1_455 H15B O1 2.6541 no . 3_665 H15B N5 3.4075 no . 3_665 H15B C8 3.2861 no . 3_665 H15B C13 3.2175 no . 3_665 H15B H13A 3.1395 no . 3_665 H15B H13B 3.4299 no . 1_455 H15B H13B 3.2205 no . 3_665 H15B H17 3.5383 no . 1_455 H15B H17 3.1219 no . 3_665 H16 O1 3.2862 no . 1_455 H16 O2 2.6697 no . 2_645 H16 O3 2.9151 no . 2_645 H16 C12 3.5322 no . 2_645 H16 C13 3.3234 no . 1_455 H16 C14 3.2009 no . 4_555 H16 H13B 3.4174 no . 1_455 H16 H13C 2.8034 no . 1_455 H16 H13C 3.3427 no . 2_745 H16 H14A 2.6555 no . 4_555 H16 H14B 3.4244 no . 4_555 H16 H14C 3.0426 no . 4_555 H17 H11A 2.9640 no . 1_655 H17 H13B 3.5721 no . 3_765 H17 H14A 3.3080 no . 3_665 H17 H14B 3.4117 no . 3_655 H17 H15B 3.5383 no . 1_655 H17 H15B 3.1219 no . 3_665 #============================================================================== loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_angle_DHA _geom_hbond_publ_flag N5 H17 O4 . . . 2.633(2) 0.861 1.887 143.8 no #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #==============================================================================