#------------------------------------------------------------------------------ #$Date: 2026-06-05 20:27:52 +0100 (Fri, 05 Jun 2026) $ #$Revision: 306468 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064393.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7064393 loop_ _publ_author_name 'Adhikari, Suman' 'Nath, Sourav' 'Saha, Koushik' 'Baildya, Nabajyoti' 'Kaminsky, Werner' 'Kumar, Malavika S.' 'Roy, Subhadip' 'Das, Avijit Kumar' _publ_section_title ; A turn-on bis-hydrazone fluorescent chemosensor for selective Cd2+ detection: synthesis, structural insights, and theoretical validation ; _journal_issue 20 _journal_name_full 'New Journal of Chemistry' _journal_page_first 8639 _journal_page_last 8645 _journal_paper_doi 10.1039/D6NJ00362A _journal_volume 50 _journal_year 2026 _chemical_formula_moiety 'C20 H16 N6 O2, 2(H2 O)' _chemical_formula_sum 'C20 H20 N6 O4' _chemical_formula_weight 408.42 _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _atom_sites_solution_secondary dual _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4.5 _audit_creation_date 2024-08-14T14:23:37-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_update_record ; 2026-01-26 deposited with the CCDC. 2026-04-29 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 104.228(6) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 19.9418(11) _cell_length_b 8.6405(3) _cell_length_c 11.5476(5) _cell_measurement_reflns_used 5862 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 20 _cell_measurement_theta_min 2 _cell_measurement_wavelength 0.71073 _cell_volume 1928.70(16) _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 2012)' _computing_publication_material 'WinGX publication routines (Farrugia, 2012)' _computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)' _computing_structure_solution 'SHELXT-2018/2 (Sheldrick, 2015)' _diffrn_ambient_temperature 100(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 9 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.981 _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method 'CCD rotation images, thick slices' _diffrn_orient_matrix_UB_11 -0.025197 _diffrn_orient_matrix_UB_12 -0.075609 _diffrn_orient_matrix_UB_13 -0.074402 _diffrn_orient_matrix_UB_21 0.12318 _diffrn_orient_matrix_UB_22 0.035995 _diffrn_orient_matrix_UB_23 -0.012308 _diffrn_orient_matrix_UB_31 0.016221 _diffrn_orient_matrix_UB_32 -0.060768 _diffrn_orient_matrix_UB_33 0.047898 _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0812 _diffrn_reflns_av_unetI/netI 0.0672 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.981 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 8376 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.981 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.267 _diffrn_reflns_theta_min 2.107 _diffrn_source 'Enraf Nonius FR590' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.102 _exptl_absorpt_correction_T_max 0.776 _exptl_absorpt_correction_T_min 0.648 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details HKL-Scalepack _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.407 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 856 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.06 _refine_diff_density_max 0.306 _refine_diff_density_min -0.284 _refine_diff_density_rms 0.058 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 149 _refine_ls_number_reflns 2360 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.071 _refine_ls_R_factor_all 0.0878 _refine_ls_R_factor_gt 0.0488 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.4820P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1125 _refine_ls_wR_factor_ref 0.1311 _reflns_Friedel_coverage 0 _reflns_number_gt 1577 _reflns_number_total 2360 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6nj00362a2.cif _cod_data_source_block SA_CD_7 _cod_depositor_comments 'Adding full bibliography for 7064393.cif.' _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 7064393 _shelx_estimated_absorpt_t_min 0.97 _shelx_estimated_absorpt_t_max 0.994 _shelx_shelxl_version_number 2019/3 _shelx_res_file ; TITL shelxt_a.res in C2/c colorless prism shelx.res created by SHELXL-2019/3 at 14:23:28 on 14-Aug-2024 CELL 0.71073 19.9418 8.6405 11.5476 90.000 104.228 90.000 ZERR 4.00 0.0011 0.0003 0.0005 0.000 0.006 0.000 LATT 7 SYMM - X, Y, 1/2 - Z SFAC C H N O UNIT 80 80 24 16 MERG 2 FMAP 2 PLAN 20 SIZE 0.060 0.120 0.300 ACTA EQIV $2 x, -y+1, z+1/2 HTAB C5 O2_$2 HTAB N2 O2_$2 EQIV $3 x, -y, z-1/2 HTAB O2 N3_$3 HTAB O2 N1 HTAB O2 O1 BOND $H CONF L.S. 10 TEMP -173.00 WGHT 0.057700 0.482000 FVAR 0.83305 C1 1 0.500000 0.984260 0.250000 10.50000 0.02435 0.01809 = 0.02724 0.00000 0.00578 0.00000 AFIX 43 H1 2 0.500001 1.094207 0.250001 10.50000 -1.20000 AFIX 0 C2 1 0.473164 0.903906 0.332393 11.00000 0.01968 0.01948 = 0.02494 -0.00189 0.00645 0.00067 AFIX 43 H2 2 0.455491 0.959223 0.389543 11.00000 -1.20000 AFIX 0 C3 1 0.471925 0.742132 0.331972 11.00000 0.01659 0.01951 = 0.01847 0.00030 0.00305 -0.00030 C4 1 0.500000 0.661981 0.250000 10.50000 0.01816 0.01434 = 0.02210 0.00000 0.00329 0.00000 AFIX 43 H4 2 0.499999 0.552033 0.249999 10.50000 -1.20000 AFIX 0 C5 1 0.439521 0.659085 0.415226 11.00000 0.02043 0.02009 = 0.02173 -0.00210 0.00733 0.00086 AFIX 43 H5 2 0.431784 0.710782 0.483384 11.00000 -1.20000 AFIX 0 C6 1 0.377416 0.294965 0.465150 11.00000 0.02018 0.01801 = 0.02246 0.00096 0.00450 0.00259 C7 1 0.344676 0.218914 0.554241 11.00000 0.01589 0.01871 = 0.02194 0.00099 0.00345 0.00020 C8 1 0.321255 0.295942 0.642982 11.00000 0.02081 0.01609 = 0.02710 -0.00050 0.00610 0.00108 AFIX 43 H8 2 0.324529 0.405353 0.650350 11.00000 -1.20000 AFIX 0 C9 1 0.293035 0.208676 0.720286 11.00000 0.02246 0.02412 = 0.02544 0.00085 0.01001 0.00046 AFIX 43 H9 2 0.276395 0.257483 0.781476 11.00000 -1.20000 AFIX 0 C10 1 0.289554 0.050349 0.706846 11.00000 0.02585 0.02409 = 0.03027 0.00310 0.01130 -0.00230 AFIX 43 H10 2 0.271023 -0.007956 0.761451 11.00000 -1.20000 AFIX 0 C11 1 0.337707 0.058894 0.547777 11.00000 0.02671 0.02096 = 0.02662 -0.00090 0.00789 0.00026 AFIX 43 H11 2 0.353211 0.006674 0.486772 11.00000 -1.20000 AFIX 0 N1 3 0.421775 0.517681 0.396073 11.00000 0.02079 0.02044 = 0.02178 0.00305 0.00813 0.00063 N2 3 0.390845 0.448553 0.478006 11.00000 0.02371 0.01879 = 0.02068 0.00058 0.01036 0.00009 N3 3 0.310681 -0.026545 0.621533 11.00000 0.03275 0.01987 = 0.03012 -0.00010 0.01209 -0.00303 O1 4 0.391666 0.217569 0.384667 11.00000 0.03901 0.02012 = 0.02693 -0.00165 0.01549 0.00157 O2 4 0.365608 0.337481 0.150139 11.00000 0.05107 0.02170 = 0.02772 0.00142 0.01566 -0.00403 H2N 2 0.381103 0.511870 0.534242 11.00000 0.04367 H2O 2 0.342098 0.249334 0.135414 11.00000 0.06729 H2P 2 0.387860 0.339787 0.224779 11.00000 0.10472 HKLF 4 REM shelxt_a.res in C2/c colorless prism REM wR2 = 0.1311, GooF = S = 1.071, Restrained GooF = 1.071 for all data REM R1 = 0.0488 for 1577 Fo > 4sig(Fo) and 0.0878 for all 2360 data REM 149 parameters refined using 0 restraints END WGHT 0.0578 0.4771 REM Highest difference peak 0.306, deepest hole -0.284, 1-sigma level 0.058 Q1 1 0.3485 0.2545 0.6022 11.00000 0.05 0.31 Q2 1 0.4999 0.8214 0.3516 11.00000 0.05 0.29 Q3 1 0.3529 0.1450 0.5628 11.00000 0.05 0.28 Q4 1 0.3664 0.2541 0.5212 11.00000 0.05 0.28 Q5 1 0.4575 0.8226 0.3169 11.00000 0.05 0.28 Q6 1 0.4612 0.4417 0.3992 11.00000 0.05 0.24 Q7 1 0.3107 -0.1371 0.6179 11.00000 0.05 0.23 Q8 1 0.3858 0.4776 0.5244 11.00000 0.05 0.23 Q9 1 0.4690 0.7211 0.3568 11.00000 0.05 0.22 Q10 1 0.3604 0.4545 0.1465 11.00000 0.05 0.19 Q11 1 0.3111 0.1306 0.7358 11.00000 0.05 0.19 Q12 1 0.4236 0.4635 0.5992 11.00000 0.05 0.19 Q13 1 0.4772 0.7111 0.2953 11.00000 0.05 0.19 Q14 1 0.4568 0.5684 0.4230 11.00000 0.05 0.19 Q15 1 0.4368 0.4455 0.3162 11.00000 0.05 0.19 Q16 1 0.5048 0.9351 0.3010 11.00000 0.05 0.18 Q17 1 0.5342 0.5179 0.2985 11.00000 0.05 0.18 Q18 1 0.3470 0.2458 0.3540 11.00000 0.05 0.18 Q19 1 0.4092 0.4820 0.4408 11.00000 0.05 0.18 Q20 1 0.3646 0.3902 0.4582 11.00000 0.05 0.18 ; _shelx_res_checksum 15680 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' 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 C1 C 0.5 0.9843(3) 0.25 0.0233(5) Uani 1 2 d S T P . . H1 H 0.500001 1.094207 0.250001 0.028 Uiso 1 2 calc R U P . . C2 C 0.47316(8) 0.90391(19) 0.33239(14) 0.0212(4) Uani 1 1 d . . . . . H2 H 0.455491 0.959223 0.389543 0.025 Uiso 1 1 calc R U . . . C3 C 0.47193(8) 0.74213(19) 0.33197(13) 0.0184(4) Uani 1 1 d . . . . . C4 C 0.5 0.6620(2) 0.25 0.0185(5) Uani 1 2 d S T P . . H4 H 0.499999 0.552033 0.249999 0.022 Uiso 1 2 calc R U P . . C5 C 0.43952(8) 0.65908(18) 0.41523(14) 0.0204(4) Uani 1 1 d . . . . . H5 H 0.431784 0.710782 0.483384 0.024 Uiso 1 1 calc R U . . . C6 C 0.37742(8) 0.29497(18) 0.46515(14) 0.0203(4) Uani 1 1 d . . . . . C7 C 0.34468(8) 0.21891(18) 0.55424(13) 0.0191(4) Uani 1 1 d . . . . . C8 C 0.32126(8) 0.29594(18) 0.64298(14) 0.0213(4) Uani 1 1 d . . . . . H8 H 0.324529 0.405353 0.65035 0.026 Uiso 1 1 calc R U . . . C9 C 0.29303(8) 0.20868(19) 0.72029(14) 0.0233(4) Uani 1 1 d . . . . . H9 H 0.276395 0.257483 0.781476 0.028 Uiso 1 1 calc R U . . . C10 C 0.28955(9) 0.0503(2) 0.70685(15) 0.0260(4) Uani 1 1 d . . . . . H10 H 0.271023 -0.007956 0.761451 0.031 Uiso 1 1 calc R U . . . C11 C 0.33771(8) 0.05889(19) 0.54778(15) 0.0245(4) Uani 1 1 d . . . . . H11 H 0.353211 0.006674 0.486772 0.029 Uiso 1 1 calc R U . . . N1 N 0.42178(7) 0.51768(15) 0.39607(11) 0.0205(3) Uani 1 1 d . . . . . N2 N 0.39085(7) 0.44855(16) 0.47801(12) 0.0202(3) Uani 1 1 d . . . . . N3 N 0.31068(8) -0.02655(16) 0.62153(12) 0.0268(4) Uani 1 1 d . . . . . O1 O 0.39167(6) 0.21757(13) 0.38467(10) 0.0274(3) Uani 1 1 d . . . . . O2 O 0.36561(8) 0.33748(15) 0.15014(13) 0.0325(4) Uani 1 1 d . . . . . H2N H 0.3811(10) 0.512(2) 0.5342(18) 0.044(6) Uiso 1 1 d . . . . . H2O H 0.3421(13) 0.249(3) 0.135(2) 0.067(8) Uiso 1 1 d . . . . . H2P H 0.3879(16) 0.340(3) 0.225(3) 0.105(12) Uiso 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0244(13) 0.0181(12) 0.0272(13) 0 0.0058(10) 0 C2 0.0197(8) 0.0195(9) 0.0249(9) -0.0019(7) 0.0065(7) 0.0007(6) C3 0.0166(8) 0.0195(8) 0.0185(8) 0.0003(6) 0.0030(6) -0.0003(6) C4 0.0182(11) 0.0143(11) 0.0221(12) 0 0.0033(9) 0 C5 0.0204(8) 0.0201(9) 0.0217(9) -0.0021(7) 0.0073(7) 0.0009(6) C6 0.0202(8) 0.0180(9) 0.0225(9) 0.0010(7) 0.0045(7) 0.0026(7) C7 0.0159(8) 0.0187(8) 0.0219(9) 0.0010(6) 0.0034(7) 0.0002(6) C8 0.0208(9) 0.0161(8) 0.0271(10) -0.0005(7) 0.0061(7) 0.0011(6) C9 0.0225(9) 0.0241(9) 0.0254(9) 0.0008(7) 0.0100(7) 0.0005(7) C10 0.0259(9) 0.0241(9) 0.0303(10) 0.0031(7) 0.0113(8) -0.0023(7) C11 0.0267(9) 0.0210(9) 0.0266(9) -0.0009(7) 0.0079(7) 0.0003(7) N1 0.0208(7) 0.0204(7) 0.0218(8) 0.0030(6) 0.0081(6) 0.0006(5) N2 0.0237(7) 0.0188(7) 0.0207(8) 0.0006(6) 0.0104(6) 0.0001(6) N3 0.0328(8) 0.0199(8) 0.0301(8) -0.0001(6) 0.0121(7) -0.0030(6) O1 0.0390(8) 0.0201(6) 0.0269(7) -0.0017(5) 0.0155(6) 0.0016(5) O2 0.0511(9) 0.0217(7) 0.0277(8) 0.0014(6) 0.0157(7) -0.0040(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C2 C1 C2 119.9(2) 2_655 . ? C2 C1 H1 120 2_655 . ? C2 C1 H1 120 . . ? C1 C2 C3 120.50(15) . . ? C1 C2 H2 119.7 . . ? C3 C2 H2 119.7 . . ? C4 C3 C2 119.25(14) . . ? C4 C3 C5 121.00(15) . . ? C2 C3 C5 119.73(13) . . ? C3 C4 C3 120.5(2) . 2_655 ? C3 C4 H4 119.7 . . ? C3 C4 H4 119.7 2_655 . ? N1 C5 C3 120.11(14) . . ? N1 C5 H5 119.9 . . ? C3 C5 H5 119.9 . . ? O1 C6 N2 122.53(14) . . ? O1 C6 C7 119.96(14) . . ? N2 C6 C7 117.51(13) . . ? C11 C7 C8 117.84(14) . . ? C11 C7 C6 117.00(14) . . ? C8 C7 C6 125.16(14) . . ? C9 C8 C7 118.34(15) . . ? C9 C8 H8 120.8 . . ? C7 C8 H8 120.8 . . ? C10 C9 C8 118.96(14) . . ? C10 C9 H9 120.5 . . ? C8 C9 H9 120.5 . . ? N3 C10 C9 124.03(15) . . ? N3 C10 H10 118 . . ? C9 C10 H10 118 . . ? N3 C11 C7 124.47(15) . . ? N3 C11 H11 117.8 . . ? C7 C11 H11 117.8 . . ? C5 N1 N2 116.45(13) . . ? C6 N2 N1 117.17(13) . . ? C6 N2 H2N 126.8(12) . . ? N1 N2 H2N 116.0(12) . . ? C11 N3 C10 116.34(15) . . ? H2O O2 H2P 109(2) . . ? 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 C1 C2 1.3870(19) 2_655 ? C1 C2 1.3871(19) . ? C1 H1 0.95 . ? C2 C3 1.398(2) . ? C2 H2 0.95 . ? C3 C4 1.3963(18) . ? C3 C5 1.470(2) . ? C4 H4 0.95 . ? C5 N1 1.276(2) . ? C5 H5 0.95 . ? C6 O1 1.2335(18) . ? C6 N2 1.355(2) . ? C6 C7 1.499(2) . ? C7 C11 1.390(2) . ? C7 C8 1.395(2) . ? C8 C9 1.389(2) . ? C8 H8 0.95 . ? C9 C10 1.377(2) . ? C9 H9 0.95 . ? C10 N3 1.339(2) . ? C10 H10 0.95 . ? C11 N3 1.337(2) . ? C11 H11 0.95 . ? N1 N2 1.3854(18) . ? N2 H2N 0.91(2) . ? O2 H2O 0.89(3) . ? O2 H2P 0.87(3) . ? 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 C5 H5 O2 0.95 2.62 3.391(2) 138.4 6_566 yes N2 H2N O2 0.91(2) 1.95(2) 2.8485(18) 174.6(18) 6_566 yes O2 H2O N3 0.89(3) 2.02(3) 2.889(2) 166(2) 6 yes O2 H2P N1 0.87(3) 2.46(3) 3.191(2) 142(3) . yes O2 H2P O1 0.87(3) 2.11(3) 2.8260(17) 139(3) . yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C2 C1 C2 C3 -1.00(11) 2_655 . . . ? C1 C2 C3 C4 2.0(2) . . . . ? C1 C2 C3 C5 -176.35(12) . . . . ? C2 C3 C4 C3 -0.98(10) . . . 2_655 ? C5 C3 C4 C3 177.33(16) . . . 2_655 ? C4 C3 C5 N1 -16.6(2) . . . . ? C2 C3 C5 N1 161.66(15) . . . . ? O1 C6 C7 C11 5.8(2) . . . . ? N2 C6 C7 C11 -173.51(14) . . . . ? O1 C6 C7 C8 -174.61(15) . . . . ? N2 C6 C7 C8 6.1(2) . . . . ? C11 C7 C8 C9 0.6(2) . . . . ? C6 C7 C8 C9 -178.94(15) . . . . ? C7 C8 C9 C10 0.3(2) . . . . ? C8 C9 C10 N3 -1.3(3) . . . . ? C8 C7 C11 N3 -0.7(3) . . . . ? C6 C7 C11 N3 178.93(15) . . . . ? C3 C5 N1 N2 -179.25(13) . . . . ? O1 C6 N2 N1 0.0(2) . . . . ? C7 C6 N2 N1 179.34(13) . . . . ? C5 N1 N2 C6 -174.17(14) . . . . ? C7 C11 N3 C10 -0.3(2) . . . . ? C9 C10 N3 C11 1.3(3) . . . . ?