#------------------------------------------------------------------------------ #$Date: 2026-03-26 01:51:31 +0000 (Thu, 26 Mar 2026) $ #$Revision: 305181 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064348.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_7064348 loop_ _publ_author_name 'Rayasingh, Amlan Ranjan' 'Manivannan, Vadivelu' _publ_section_title ; Synthesis, Structure, Catalytic, and Bio Activity of Some Metal Complexes and Coordination Polymer Featuring Imidazo[1,5-a]pyridine and Chromen[4,3-b]pyrrole-4-one ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D6NJ00431H _journal_year 2026 _chemical_formula_moiety 'C32 H18 Cu N4 O4' _chemical_formula_sum 'C32 H18 Cu N4 O4' _chemical_formula_weight 586.04 _chemical_name_systematic 75A7Cu _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2025-12-10 _audit_creation_method ; Olex2 1.5 (compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248) ; _audit_update_record ; 2026-01-26 deposited with the CCDC. 2026-03-24 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 118.054(19) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 18.832(3) _cell_length_b 8.2583(9) _cell_length_c 18.462(3) _cell_measurement_reflns_used 1101 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 22.0340 _cell_measurement_theta_min 2.5440 _cell_volume 2533.9(8) _computing_cell_refinement 'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 293(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.2760 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 0.978 _diffrn_measured_fraction_theta_max 0.978 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -66.00 -35.00 1.00 25.07 -- -17.48-178.00-180.00 31 2 \w -35.00 41.00 1.00 25.07 -- 20.61 -57.00 0.00 76 3 \w -1.00 93.00 1.00 25.07 -- 20.61 38.00-180.00 94 4 \w 69.00 97.00 1.00 25.07 -- 20.61 178.00-150.00 28 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Single source at offset/far, Eos' _diffrn_measurement_method '\w scans' _diffrn_measurement_specimen_support 'Mitegen 50um' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0257021000 _diffrn_orient_matrix_UB_12 -0.0297514000 _diffrn_orient_matrix_UB_13 0.0153421000 _diffrn_orient_matrix_UB_21 -0.0256723000 _diffrn_orient_matrix_UB_22 0.0678097000 _diffrn_orient_matrix_UB_23 -0.0169563000 _diffrn_orient_matrix_UB_31 -0.0224159000 _diffrn_orient_matrix_UB_32 -0.0435462000 _diffrn_orient_matrix_UB_33 -0.0369793000 _diffrn_radiation_collimation 0.3 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1057 _diffrn_reflns_av_unetI/netI 0.2104 _diffrn_reflns_Laue_measured_fraction_full 0.978 _diffrn_reflns_Laue_measured_fraction_max 0.978 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 8541 _diffrn_reflns_point_group_measured_fraction_full 0.978 _diffrn_reflns_point_group_measured_fraction_max 0.978 _diffrn_reflns_theta_full 24.999 _diffrn_reflns_theta_max 24.999 _diffrn_reflns_theta_min 2.207 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_current 24.0 _diffrn_source_power 1.2 _diffrn_source_target Mo _diffrn_source_type 'SuperNova (Mo) X-ray Source' _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 0.910 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.10667 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'metallic dark blue' _exptl_crystal_colour_lustre metallic _exptl_crystal_colour_modifier dark _exptl_crystal_colour_primary blue _exptl_crystal_density_diffrn 1.536 _exptl_crystal_description block _exptl_crystal_F_000 1196 _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.075 _exptl_crystal_size_min 0.065 _refine_diff_density_max 0.959 _refine_diff_density_min -1.030 _refine_diff_density_rms 0.107 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.983 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 370 _refine_ls_number_reflns 4349 _refine_ls_number_restraints 288 _refine_ls_restrained_S_all 0.953 _refine_ls_R_factor_all 0.1845 _refine_ls_R_factor_gt 0.0887 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0607P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1615 _refine_ls_wR_factor_ref 0.2158 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2001 _reflns_number_total 4349 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6nj00431h2.cif _cod_data_source_block 2d _cod_original_cell_volume 2533.9(7) _cod_database_code 7064348 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula CHNOCu _chemical_oxdiff_usercomment Mo _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. ; _shelx_estimated_absorpt_t_max 0.943 _shelx_estimated_absorpt_t_min 0.931 _diffrn_oxdiff_ac4_digest_frames ; 01bccc641bd3ed6d5fe5ffacca8b9432940002798e6 ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Uiso/Uaniso restraints and constraints All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A 3.a Aromatic/amide H refined with riding coordinates: C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C27(H27), C28(H28), C29(H29), C30(H30) ; _shelx_res_file ; TITL 75a7_cu_a.res in P2(1)/c 75a7_cu.res created by SHELXL-2018/3 at 23:39:24 on 03-Nov-2025 REM Old TITL 75a7_cu_a.res in P2(1)/c REM SHELXT solution in P2(1)/c: R1 0.258, Rweak 0.019, Alpha 0.066 REM 0.496 for 320 systematic absences, Orientation as input REM Formula found by SHELXT: C32 Cu N3 O4 CELL 0.71073 18.8318 8.2583 18.4622 90 118.054 90 ZERR 4 0.0026 0.0009 0.0027 0 0.019 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Cu N O UNIT 128 72 4 16 16 SIMU L.S. 10 PLAN 5 SIZE 0.08 0.075 0.065 TEMP 20(2) CONF BOND $H MORE -1 fmap 2 acta OMIT -3 50 OMIT -19 5 11 OMIT -16 4 14 OMIT -16 7 3 OMIT -15 2 8 OMIT -15 3 10 OMIT -14 2 15 OMIT -13 1 7 OMIT -13 1 8 OMIT -13 3 18 OMIT -12 3 12 OMIT -12 3 18 OMIT -11 1 6 OMIT -11 2 18 OMIT -11 6 7 OMIT -11 7 5 OMIT -10 4 6 OMIT -9 0 2 OMIT -9 1 2 OMIT -9 3 6 OMIT -8 4 13 OMIT -7 5 1 OMIT -6 0 10 OMIT -6 1 1 OMIT -6 1 6 OMIT -6 2 11 OMIT -6 3 6 OMIT -6 4 15 OMIT -6 7 8 OMIT -5 2 9 OMIT -5 3 18 OMIT -4 0 4 OMIT -4 1 6 OMIT -4 4 1 OMIT -4 4 2 OMIT -3 0 6 OMIT -3 1 1 OMIT -3 1 6 OMIT -3 2 5 OMIT -3 4 9 OMIT -3 4 11 OMIT -3 7 4 OMIT -2 4 4 OMIT -1 2 4 OMIT 0 3 12 OMIT 0 5 12 OMIT 0 6 3 OMIT 1 0 2 OMIT 1 1 3 OMIT 1 2 14 OMIT 1 6 4 OMIT 2 0 0 OMIT 2 0 2 OMIT 2 0 4 OMIT 2 1 0 OMIT 2 1 1 OMIT 2 1 2 OMIT 2 1 3 OMIT 2 2 1 OMIT 2 2 13 OMIT 2 3 5 OMIT 3 0 0 OMIT 3 0 2 OMIT 3 0 10 OMIT 3 1 0 OMIT 3 1 1 OMIT 3 1 2 OMIT 3 2 9 OMIT 3 3 0 OMIT 3 4 3 OMIT 4 0 0 OMIT 4 0 2 OMIT 4 1 1 OMIT 4 1 2 OMIT 4 2 2 OMIT 4 3 16 OMIT 5 0 10 OMIT 5 1 1 OMIT 5 1 2 OMIT 5 3 3 OMIT 6 0 0 OMIT 6 0 10 OMIT 6 1 0 OMIT 6 1 1 OMIT 6 1 2 OMIT 6 3 11 OMIT 6 7 9 OMIT 7 0 0 OMIT 7 0 4 OMIT 8 0 2 OMIT 8 2 0 OMIT 9 0 0 OMIT 9 0 6 OMIT 9 1 2 OMIT 9 1 4 OMIT 10 0 0 OMIT 11 0 0 OMIT 11 4 4 OMIT 12 1 0 OMIT 15 3 3 OMIT 17 1 8 REM REM REM WGHT 0.060700 FVAR 0.36074 PART 4 CU1 3 0.283323 0.795276 0.672550 11.00000 0.02032 0.05863 = 0.05193 -0.00876 0.00894 -0.01065 O1 5 0.617786 0.986762 0.860558 11.00000 0.02798 0.07228 = 0.05613 0.00032 0.00539 -0.00428 O2 5 0.644856 1.062537 0.761230 11.00000 0.02413 0.06053 = 0.07197 -0.00818 0.01729 -0.01009 O4 5 -0.044619 0.481615 0.657634 11.00000 0.05075 0.12760 = 0.12887 -0.02535 0.05721 -0.03945 N2 4 0.261188 0.805560 0.552509 11.00000 0.01852 0.03922 = 0.05790 -0.00308 0.01120 -0.00589 N4 4 0.257904 0.988860 0.726723 11.00000 0.02503 0.05706 = 0.05659 -0.00139 0.01156 -0.00185 N1 4 0.387692 0.877784 0.690366 11.00000 0.02586 0.02916 = 0.05475 0.00037 0.01242 -0.00917 O3 5 0.010543 0.349156 0.592266 11.00000 0.04716 0.07159 = 0.09886 -0.01120 0.03504 -0.02549 N3 4 0.181931 0.710429 0.663481 11.00000 0.02347 0.03679 = 0.04890 0.00424 0.00874 -0.00479 C1 1 0.193860 0.766138 0.483137 11.00000 0.02956 0.05769 = 0.05318 -0.00996 0.00622 -0.00746 AFIX 43 H1 2 0.151826 0.718419 0.488472 11.00000 -1.20000 AFIX 0 C2 1 0.183682 0.791511 0.406690 11.00000 0.05178 0.06526 = 0.04275 0.00193 0.01070 -0.01875 AFIX 43 H2 2 0.136733 0.758744 0.361004 11.00000 -1.20000 AFIX 0 C3 1 0.244923 0.867771 0.397611 11.00000 0.05348 0.05821 = 0.05459 0.01171 0.02011 -0.00547 AFIX 43 H3 2 0.239293 0.888406 0.345650 11.00000 -1.20000 AFIX 0 C4 1 0.314729 0.912643 0.467575 11.00000 0.04288 0.05462 = 0.05313 0.00289 0.01685 -0.00093 AFIX 43 H4 2 0.356429 0.965359 0.463655 11.00000 -1.20000 AFIX 0 C5 1 0.320007 0.876968 0.541794 11.00000 0.03363 0.04070 = 0.04094 0.00607 0.00663 0.00825 C6 1 0.392693 0.907587 0.620736 11.00000 0.03231 0.04821 = 0.04743 0.00085 0.01725 -0.00242 C7 1 0.468889 0.965007 0.637919 11.00000 0.02683 0.05226 = 0.05186 0.00569 0.01390 -0.00731 AFIX 43 H7 2 0.486497 0.998722 0.600991 11.00000 -1.20000 AFIX 0 C8 1 0.512822 0.959842 0.724381 11.00000 0.02786 0.05117 = 0.05409 -0.00272 0.01393 -0.00676 C9 1 0.594671 1.007558 0.779257 11.00000 0.04289 0.03943 = 0.06957 0.00686 0.02847 -0.00328 C10 1 0.461757 0.905223 0.756203 11.00000 0.02329 0.04137 = 0.05010 -0.00493 0.01385 -0.00653 C11 1 0.490186 0.883794 0.841278 11.00000 0.02632 0.05427 = 0.04892 -0.00083 0.01104 -0.00491 C12 1 0.572272 0.924972 0.892382 11.00000 0.03881 0.05263 = 0.05848 -0.01053 0.01571 -0.00652 C13 1 0.565203 0.836229 1.010979 11.00000 0.07480 0.08509 = 0.04330 0.00692 0.01437 0.02302 AFIX 43 H13 2 0.590270 0.818025 1.067298 11.00000 -1.20000 AFIX 0 C14 1 0.607575 0.898478 0.975620 11.00000 0.04925 0.09055 = 0.05769 -0.01417 0.01491 -0.00269 AFIX 43 H14 2 0.661600 0.923934 1.008075 11.00000 -1.20000 AFIX 0 C15 1 0.483333 0.798771 0.963060 11.00000 0.06350 0.07550 = 0.05336 -0.00566 0.01980 0.00336 AFIX 43 H15 2 0.453992 0.757744 0.987755 11.00000 -1.20000 AFIX 0 C16 1 0.446852 0.822697 0.880101 11.00000 0.03782 0.07105 = 0.04467 -0.01169 0.01098 -0.00015 AFIX 43 H16 2 0.392543 0.798253 0.848766 11.00000 -1.20000 AFIX 0 C17 1 0.297953 1.131833 0.751598 11.00000 0.04620 0.06073 = 0.06755 0.00086 0.02650 -0.00819 AFIX 43 H17 2 0.345301 1.146976 0.748332 11.00000 -1.20000 AFIX 0 C18 1 0.269611 1.254658 0.781557 11.00000 0.05690 0.05356 = 0.06731 -0.00902 0.01811 -0.00806 AFIX 43 H18 2 0.294882 1.355130 0.794126 11.00000 -1.20000 AFIX 0 C19 1 0.203614 1.226518 0.792552 11.00000 0.06489 0.06024 = 0.08755 -0.00594 0.03469 0.00985 AFIX 43 H19 2 0.187681 1.304743 0.818186 11.00000 -1.20000 AFIX 0 C20 1 0.160146 1.083952 0.766269 11.00000 0.04187 0.07397 = 0.06099 -0.00911 0.01966 -0.01363 AFIX 43 H20 2 0.114033 1.065656 0.771487 11.00000 -1.20000 AFIX 0 C21 1 0.189362 0.969883 0.731675 11.00000 0.03205 0.06574 = 0.03371 0.00368 0.01086 0.00182 C22 1 0.148312 0.815003 0.699007 11.00000 0.03344 0.04293 = 0.03706 0.00395 0.01045 0.00505 C23 1 0.081461 0.749001 0.696642 11.00000 0.02917 0.07523 = 0.05462 0.00095 0.01993 -0.00131 AFIX 43 H23 2 0.048872 0.794089 0.716648 11.00000 -1.20000 AFIX 0 C24 1 0.071522 0.598800 0.657846 11.00000 0.02278 0.06377 = 0.05792 -0.00526 0.01407 -0.01051 C25 1 0.006065 0.481439 0.636675 11.00000 0.05229 0.07514 = 0.07556 -0.01734 0.02968 -0.03211 C26 1 0.070316 0.328892 0.569870 11.00000 0.04782 0.05980 = 0.06222 -0.00960 0.00903 -0.01790 C27 1 0.064728 0.195157 0.526107 11.00000 0.07760 0.05886 = 0.12926 -0.02599 0.04332 -0.03461 AFIX 43 H27 2 0.022013 0.124064 0.512524 11.00000 -1.20000 AFIX 0 C28 1 0.123035 0.161272 0.500469 11.00000 0.05750 0.05037 = 0.11293 -0.02364 0.01861 -0.00098 AFIX 43 H28 2 0.118312 0.069976 0.469020 11.00000 -1.20000 AFIX 0 C29 1 0.187181 0.266067 0.522913 11.00000 0.06688 0.06289 = 0.09368 -0.00632 0.03312 0.01152 AFIX 43 H29 2 0.226737 0.245077 0.507516 11.00000 -1.20000 AFIX 0 C30 1 0.192022 0.402285 0.568426 11.00000 0.02548 0.04902 = 0.05881 -0.01030 0.00246 -0.00534 AFIX 43 H30 2 0.235070 0.472902 0.582905 11.00000 -1.20000 AFIX 0 C31 1 0.135215 0.436608 0.592941 11.00000 0.02995 0.04067 = 0.05566 -0.00390 0.01202 -0.00454 C32 1 0.132119 0.581572 0.636157 11.00000 0.03175 0.04468 = 0.03919 -0.00129 0.00692 -0.00358 HKLF 4 REM 75a7_cu_a.res in P2(1)/c REM wR2 = 0.2158, GooF = S = 0.983, Restrained GooF = 0.953 for all data REM R1 = 0.0887 for 2001 Fo > 4sig(Fo) and 0.1845 for all 4349 data REM 370 parameters refined using 288 restraints END WGHT 0.0608 0.0000 REM Highest difference peak 0.959, deepest hole -1.030, 1-sigma level 0.107 Q1 1 0.2582 0.7855 0.7182 11.00000 0.05 0.53 Q2 1 0.3150 0.7776 0.6328 11.00000 0.05 0.52 Q3 1 0.2926 0.7973 0.7459 11.00000 0.05 0.39 Q4 1 0.6662 1.0223 1.0216 11.00000 0.05 0.37 Q5 1 0.2478 0.9196 0.6699 11.00000 0.05 0.36 ; _shelx_res_checksum 18617 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 3.502 _oxdiff_exptl_absorpt_empirical_full_min 0.220 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 Cu1 Cu 0.28332(6) 0.79528(11) 0.67255(6) 0.0469(4) Uani 1 1 d . U . A 4 O1 O 0.6178(3) 0.9868(6) 0.8606(3) 0.0579(15) Uani 1 1 d . U . A 4 O2 O 0.6449(3) 1.0625(6) 0.7612(3) 0.0543(14) Uani 1 1 d . U . A 4 O4 O -0.0446(4) 0.4816(9) 0.6576(4) 0.096(2) Uani 1 1 d . U . A 4 N2 N 0.2612(4) 0.8056(6) 0.5525(4) 0.0413(15) Uani 1 1 d . U . A 4 N4 N 0.2579(4) 0.9889(7) 0.7267(4) 0.0493(17) Uani 1 1 d . U . A 4 N1 N 0.3877(4) 0.8778(6) 0.6904(4) 0.0392(15) Uani 1 1 d . U . A 4 O3 O 0.0105(4) 0.3492(7) 0.5923(4) 0.0723(18) Uani 1 1 d . U . A 4 N3 N 0.1819(4) 0.7104(6) 0.6635(4) 0.0397(15) Uani 1 1 d . U . A 4 C1 C 0.1939(5) 0.7661(9) 0.4831(5) 0.052(2) Uani 1 1 d . U . A 4 H1 H 0.151826 0.718419 0.488472 0.063 Uiso 1 1 calc R U . A 4 C2 C 0.1837(6) 0.7915(9) 0.4067(5) 0.058(2) Uani 1 1 d . U . A 4 H2 H 0.136733 0.758744 0.361004 0.069 Uiso 1 1 calc R U . A 4 C3 C 0.2449(6) 0.8678(9) 0.3976(5) 0.058(2) Uani 1 1 d . U . A 4 H3 H 0.239293 0.888406 0.345650 0.069 Uiso 1 1 calc R U . A 4 C4 C 0.3147(5) 0.9126(9) 0.4676(5) 0.053(2) Uani 1 1 d . U . A 4 H4 H 0.356429 0.965359 0.463655 0.063 Uiso 1 1 calc R U . A 4 C5 C 0.3200(5) 0.8770(8) 0.5418(5) 0.0428(19) Uani 1 1 d . U . A 4 C6 C 0.3927(5) 0.9076(8) 0.6207(5) 0.0433(19) Uani 1 1 d . U . A 4 C7 C 0.4689(5) 0.9650(8) 0.6379(5) 0.046(2) Uani 1 1 d . U . A 4 H7 H 0.486497 0.998722 0.600991 0.055 Uiso 1 1 calc R U . A 4 C8 C 0.5128(5) 0.9598(9) 0.7244(5) 0.047(2) Uani 1 1 d . U . A 4 C9 C 0.5947(5) 1.0076(9) 0.7793(6) 0.050(2) Uani 1 1 d . U . A 4 C10 C 0.4618(5) 0.9052(8) 0.7562(5) 0.0396(18) Uani 1 1 d . U . A 4 C11 C 0.4902(5) 0.8838(9) 0.8413(5) 0.046(2) Uani 1 1 d . U . A 4 C12 C 0.5723(5) 0.9250(9) 0.8924(5) 0.053(2) Uani 1 1 d . U . A 4 C13 C 0.5652(7) 0.8362(11) 1.0110(5) 0.073(3) Uani 1 1 d . U . A 4 H13 H 0.590270 0.818025 1.067298 0.088 Uiso 1 1 calc R U . A 4 C14 C 0.6076(6) 0.8985(10) 0.9756(6) 0.070(3) Uani 1 1 d . U . A 4 H14 H 0.661600 0.923934 1.008075 0.084 Uiso 1 1 calc R U . A 4 C15 C 0.4833(6) 0.7988(10) 0.9631(6) 0.067(3) Uani 1 1 d . U . A 4 H15 H 0.453992 0.757744 0.987755 0.081 Uiso 1 1 calc R U . A 4 C16 C 0.4469(5) 0.8227(9) 0.8801(5) 0.055(2) Uani 1 1 d . U . A 4 H16 H 0.392543 0.798253 0.848766 0.065 Uiso 1 1 calc R U . A 4 C17 C 0.2980(6) 1.1318(9) 0.7516(5) 0.058(2) Uani 1 1 d . U . A 4 H17 H 0.345301 1.146976 0.748332 0.070 Uiso 1 1 calc R U . A 4 C18 C 0.2696(6) 1.2547(10) 0.7816(5) 0.064(2) Uani 1 1 d . U . A 4 H18 H 0.294882 1.355130 0.794126 0.076 Uiso 1 1 calc R U . A 4 C19 C 0.2036(7) 1.2265(11) 0.7926(6) 0.071(3) Uani 1 1 d . U . A 4 H19 H 0.187681 1.304743 0.818186 0.086 Uiso 1 1 calc R U . A 4 C20 C 0.1601(6) 1.0840(10) 0.7663(5) 0.061(2) Uani 1 1 d . U . A 4 H20 H 0.114033 1.065656 0.771487 0.073 Uiso 1 1 calc R U . A 4 C21 C 0.1894(5) 0.9699(10) 0.7317(4) 0.046(2) Uani 1 1 d . U . A 4 C22 C 0.1483(5) 0.8150(8) 0.6990(4) 0.0403(19) Uani 1 1 d . U . A 4 C23 C 0.0815(5) 0.7490(10) 0.6966(5) 0.053(2) Uani 1 1 d . U . A 4 H23 H 0.048872 0.794089 0.716648 0.063 Uiso 1 1 calc R U . A 4 C24 C 0.0715(5) 0.5988(10) 0.6578(5) 0.050(2) Uani 1 1 d . U . A 4 C25 C 0.0061(6) 0.4814(11) 0.6367(6) 0.068(3) Uani 1 1 d . U . A 4 C26 C 0.0703(6) 0.3289(10) 0.5699(6) 0.063(2) Uani 1 1 d . U . A 4 C27 C 0.0647(7) 0.1952(11) 0.5261(7) 0.091(3) Uani 1 1 d . U . A 4 H27 H 0.022013 0.124064 0.512524 0.109 Uiso 1 1 calc R U . A 4 C28 C 0.1230(7) 0.1613(10) 0.5005(7) 0.082(3) Uani 1 1 d . U . A 4 H28 H 0.118312 0.069976 0.469020 0.099 Uiso 1 1 calc R U . A 4 C29 C 0.1872(7) 0.2661(11) 0.5229(6) 0.076(3) Uani 1 1 d . U . A 4 H29 H 0.226737 0.245077 0.507516 0.092 Uiso 1 1 calc R U . A 4 C30 C 0.1920(5) 0.4023(9) 0.5684(5) 0.051(2) Uani 1 1 d . U . A 4 H30 H 0.235070 0.472902 0.582905 0.062 Uiso 1 1 calc R U . A 4 C31 C 0.1352(5) 0.4366(8) 0.5929(5) 0.0454(19) Uani 1 1 d . U . A 4 C32 C 0.1321(5) 0.5816(9) 0.6362(4) 0.0425(19) Uani 1 1 d . U . A 4 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 Cu1 0.0203(5) 0.0586(6) 0.0519(6) -0.0088(5) 0.0089(5) -0.0107(5) O1 0.028(3) 0.072(4) 0.056(4) 0.000(3) 0.005(3) -0.004(3) O2 0.024(3) 0.061(3) 0.072(4) -0.008(3) 0.017(3) -0.010(3) O4 0.051(5) 0.128(6) 0.129(6) -0.025(5) 0.057(5) -0.039(4) N2 0.019(3) 0.039(3) 0.058(4) -0.003(3) 0.011(3) -0.006(3) N4 0.025(4) 0.057(4) 0.057(4) -0.001(3) 0.012(3) -0.002(4) N1 0.026(4) 0.029(3) 0.055(4) 0.000(3) 0.012(3) -0.009(3) O3 0.047(4) 0.072(4) 0.099(5) -0.011(4) 0.035(4) -0.025(4) N3 0.023(3) 0.037(3) 0.049(4) 0.004(3) 0.009(3) -0.005(3) C1 0.030(5) 0.058(5) 0.053(5) -0.010(4) 0.006(4) -0.007(4) C2 0.052(6) 0.065(5) 0.043(5) 0.002(4) 0.011(4) -0.019(5) C3 0.053(6) 0.058(5) 0.055(5) 0.012(5) 0.020(5) -0.005(5) C4 0.043(5) 0.055(5) 0.053(5) 0.003(4) 0.017(5) -0.001(5) C5 0.034(5) 0.041(4) 0.041(4) 0.006(4) 0.007(4) 0.008(4) C6 0.032(5) 0.048(4) 0.047(5) 0.001(4) 0.017(4) -0.002(4) C7 0.027(4) 0.052(4) 0.052(5) 0.006(4) 0.014(4) -0.007(4) C8 0.028(4) 0.051(5) 0.054(5) -0.003(4) 0.014(4) -0.007(4) C9 0.043(6) 0.039(4) 0.070(6) 0.007(4) 0.028(5) -0.003(4) C10 0.023(4) 0.041(4) 0.050(5) -0.005(4) 0.014(4) -0.007(4) C11 0.026(4) 0.054(5) 0.049(5) -0.001(4) 0.011(4) -0.005(4) C12 0.039(5) 0.053(5) 0.058(6) -0.011(4) 0.016(5) -0.007(5) C13 0.075(8) 0.085(6) 0.043(5) 0.007(5) 0.014(6) 0.023(7) C14 0.049(6) 0.091(7) 0.058(6) -0.014(6) 0.015(5) -0.003(6) C15 0.064(7) 0.075(6) 0.053(5) -0.006(5) 0.020(5) 0.003(6) C16 0.038(5) 0.071(5) 0.045(5) -0.012(4) 0.011(4) 0.000(5) C17 0.046(6) 0.061(5) 0.068(6) 0.001(5) 0.026(5) -0.008(5) C18 0.057(7) 0.054(5) 0.067(6) -0.009(5) 0.018(5) -0.008(5) C19 0.065(7) 0.060(5) 0.088(7) -0.006(5) 0.035(6) 0.010(6) C20 0.042(5) 0.074(6) 0.061(5) -0.009(5) 0.020(5) -0.014(5) C21 0.032(5) 0.066(5) 0.034(4) 0.004(4) 0.011(4) 0.002(5) C22 0.033(5) 0.043(4) 0.037(4) 0.004(4) 0.010(4) 0.005(4) C23 0.029(5) 0.075(6) 0.055(5) 0.001(5) 0.020(4) -0.001(5) C24 0.023(4) 0.064(5) 0.058(5) -0.005(4) 0.014(4) -0.011(5) C25 0.052(6) 0.075(6) 0.076(6) -0.017(5) 0.030(5) -0.032(6) C26 0.048(6) 0.060(5) 0.062(6) -0.010(5) 0.009(5) -0.018(5) C27 0.078(8) 0.059(6) 0.129(9) -0.026(6) 0.043(8) -0.035(6) C28 0.058(7) 0.050(5) 0.113(8) -0.024(6) 0.019(7) -0.001(6) C29 0.067(7) 0.063(5) 0.094(7) -0.006(6) 0.033(6) 0.012(6) C30 0.025(5) 0.049(5) 0.059(5) -0.010(4) 0.002(4) -0.005(4) C31 0.030(5) 0.041(4) 0.056(5) -0.004(4) 0.012(4) -0.005(4) C32 0.032(5) 0.045(4) 0.039(4) -0.001(4) 0.007(4) -0.004(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 N2 Cu1 O2 111.8(2) . 2_646 ? N2 Cu1 N4 121.1(2) . . ? N4 Cu1 O2 126.5(2) . 2_646 ? N1 Cu1 O2 84.8(2) . 2_646 ? N1 Cu1 N2 81.1(2) . . ? N1 Cu1 N4 95.3(2) . . ? N1 Cu1 N3 175.8(2) . . ? N3 Cu1 O2 92.9(2) . 2_646 ? N3 Cu1 N2 103.1(2) . . ? N3 Cu1 N4 83.1(2) . . ? C12 O1 C9 126.1(7) . . ? C1 N2 Cu1 129.5(5) . . ? C5 N2 Cu1 114.3(5) . . ? C5 N2 C1 115.8(7) . . ? C17 N4 Cu1 128.3(5) . . ? C21 N4 Cu1 113.1(5) . . ? C21 N4 C17 118.4(7) . . ? C6 N1 Cu1 114.6(5) . . ? C6 N1 C10 108.4(6) . . ? C10 N1 Cu1 136.8(5) . . ? C26 O3 C25 123.8(7) . . ? C22 N3 Cu1 112.0(5) . . ? C32 N3 Cu1 142.1(5) . . ? C32 N3 C22 105.8(6) . . ? N2 C1 H1 117.9 . . ? C2 C1 N2 124.2(8) . . ? C2 C1 H1 117.9 . . ? C1 C2 H2 120.7 . . ? C1 C2 C3 118.6(8) . . ? C3 C2 H2 120.7 . . ? C2 C3 H3 120.5 . . ? C4 C3 C2 118.9(8) . . ? C4 C3 H3 120.5 . . ? C3 C4 H4 121.1 . . ? C5 C4 C3 117.9(8) . . ? C5 C4 H4 121.1 . . ? N2 C5 C4 124.5(8) . . ? N2 C5 C6 111.9(6) . . ? C4 C5 C6 123.5(8) . . ? N1 C6 C5 117.3(7) . . ? N1 C6 C7 111.6(7) . . ? C7 C6 C5 131.1(7) . . ? C6 C7 H7 128.1 . . ? C6 C7 C8 103.9(7) . . ? C8 C7 H7 128.1 . . ? C7 C8 C9 130.5(7) . . ? C7 C8 C10 109.1(7) . . ? C10 C8 C9 120.3(7) . . ? O1 C9 C8 114.9(7) . . ? O2 C9 O1 117.2(8) . . ? O2 C9 C8 127.9(8) . . ? N1 C10 C8 106.9(7) . . ? N1 C10 C11 131.4(7) . . ? C11 C10 C8 121.7(7) . . ? C10 C11 C12 115.7(7) . . ? C16 C11 C10 127.1(7) . . ? C16 C11 C12 117.2(7) . . ? O1 C12 C11 121.1(7) . . ? O1 C12 C14 118.4(8) . . ? C14 C12 C11 120.4(8) . . ? C14 C13 H13 119.9 . . ? C14 C13 C15 120.2(9) . . ? C15 C13 H13 119.9 . . ? C12 C14 H14 119.4 . . ? C13 C14 C12 121.1(9) . . ? C13 C14 H14 119.4 . . ? C13 C15 H15 120.0 . . ? C16 C15 C13 119.9(9) . . ? C16 C15 H15 120.0 . . ? C11 C16 H16 119.5 . . ? C15 C16 C11 121.1(9) . . ? C15 C16 H16 119.5 . . ? N4 C17 H17 119.4 . . ? N4 C17 C18 121.1(8) . . ? C18 C17 H17 119.4 . . ? C17 C18 H18 120.5 . . ? C19 C18 C17 119.0(9) . . ? C19 C18 H18 120.5 . . ? C18 C19 H19 119.3 . . ? C18 C19 C20 121.3(9) . . ? C20 C19 H19 119.3 . . ? C19 C20 H20 121.9 . . ? C19 C20 C21 116.2(8) . . ? C21 C20 H20 121.9 . . ? N4 C21 C20 123.5(8) . . ? N4 C21 C22 114.2(7) . . ? C20 C21 C22 122.2(7) . . ? N3 C22 C21 117.5(7) . . ? C23 C22 N3 110.8(7) . . ? C23 C22 C21 131.7(7) . . ? C22 C23 H23 127.1 . . ? C22 C23 C24 105.8(7) . . ? C24 C23 H23 127.1 . . ? C23 C24 C25 127.9(8) . . ? C32 C24 C23 108.0(7) . . ? C32 C24 C25 123.9(8) . . ? O4 C25 O3 118.3(9) . . ? O4 C25 C24 128.0(9) . . ? O3 C25 C24 113.5(8) . . ? O3 C26 C31 123.2(8) . . ? C27 C26 O3 115.8(9) . . ? C27 C26 C31 120.9(9) . . ? C26 C27 H27 119.6 . . ? C26 C27 C28 120.7(10) . . ? C28 C27 H27 119.6 . . ? C27 C28 H28 120.6 . . ? C29 C28 C27 118.9(9) . . ? C29 C28 H28 120.6 . . ? C28 C29 H29 120.3 . . ? C30 C29 C28 119.4(9) . . ? C30 C29 H29 120.3 . . ? C29 C30 H30 119.0 . . ? C31 C30 C29 122.0(8) . . ? C31 C30 H30 119.0 . . ? C26 C31 C32 115.7(7) . . ? C30 C31 C26 118.1(7) . . ? C30 C31 C32 126.1(7) . . ? N3 C32 C24 109.5(6) . . ? N3 C32 C31 130.8(7) . . ? C24 C32 C31 119.7(7) . . ? 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 Cu1 O2 2.337(5) 2_646 ? Cu1 N2 2.055(6) . ? Cu1 N4 2.058(6) . ? Cu1 N1 1.956(6) . ? Cu1 N3 1.966(6) . ? O1 C9 1.363(9) . ? O1 C12 1.347(9) . ? O2 C9 1.227(8) . ? O4 C25 1.187(9) . ? N2 C1 1.351(10) . ? N2 C5 1.349(9) . ? N4 C17 1.359(9) . ? N4 C21 1.345(9) . ? N1 C6 1.355(8) . ? N1 C10 1.371(9) . ? O3 C25 1.392(10) . ? O3 C26 1.380(10) . ? N3 C22 1.403(8) . ? N3 C32 1.350(8) . ? C1 H1 0.9300 . ? C1 C2 1.348(10) . ? C2 H2 0.9300 . ? C2 C3 1.392(10) . ? C3 H3 0.9300 . ? C3 C4 1.392(11) . ? C4 H4 0.9300 . ? C4 C5 1.359(9) . ? C5 C6 1.478(11) . ? C6 C7 1.399(10) . ? C7 H7 0.9300 . ? C7 C8 1.411(10) . ? C8 C9 1.445(11) . ? C8 C10 1.416(9) . ? C10 C11 1.412(10) . ? C11 C12 1.423(11) . ? C11 C16 1.409(10) . ? C12 C14 1.375(11) . ? C13 H13 0.9300 . ? C13 C14 1.348(11) . ? C13 C15 1.404(13) . ? C14 H14 0.9300 . ? C15 H15 0.9300 . ? C15 C16 1.366(11) . ? C16 H16 0.9300 . ? C17 H17 0.9300 . ? C17 C18 1.377(10) . ? C18 H18 0.9300 . ? C18 C19 1.370(12) . ? C19 H19 0.9300 . ? C19 C20 1.385(11) . ? C20 H20 0.9300 . ? C20 C21 1.389(9) . ? C21 C22 1.469(10) . ? C22 C23 1.354(10) . ? C23 H23 0.9300 . ? C23 C24 1.400(10) . ? C24 C25 1.469(11) . ? C24 C32 1.383(10) . ? C26 C27 1.343(11) . ? C26 C31 1.406(11) . ? C27 H27 0.9300 . ? C27 C28 1.413(12) . ? C28 H28 0.9300 . ? C28 C29 1.382(13) . ? C29 H29 0.9300 . ? C29 C30 1.381(10) . ? C30 H30 0.9300 . ? C30 C31 1.373(9) . ? C31 C32 1.455(9) . ? 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 Cu1 O2 C9 O1 -49.3(8) 2_656 . . . ? Cu1 O2 C9 C8 131.2(7) 2_656 . . . ? Cu1 N2 C1 C2 173.8(6) . . . . ? Cu1 N2 C5 C4 -172.6(6) . . . . ? Cu1 N2 C5 C6 9.2(8) . . . . ? Cu1 N4 C17 C18 175.2(6) . . . . ? Cu1 N4 C21 C20 179.6(6) . . . . ? Cu1 N4 C21 C22 1.1(8) . . . . ? Cu1 N1 C6 C5 0.8(8) . . . . ? Cu1 N1 C6 C7 -179.6(5) . . . . ? Cu1 N1 C10 C8 176.9(5) . . . . ? Cu1 N1 C10 C11 -1.3(13) . . . . ? Cu1 N3 C22 C21 3.5(8) . . . . ? Cu1 N3 C22 C23 -176.1(5) . . . . ? Cu1 N3 C32 C24 174.4(6) . . . . ? Cu1 N3 C32 C31 -3.4(13) . . . . ? O1 C12 C14 C13 -179.7(7) . . . . ? N2 C1 C2 C3 -2.1(12) . . . . ? N2 C5 C6 N1 -6.8(9) . . . . ? N2 C5 C6 C7 173.7(7) . . . . ? N4 C17 C18 C19 5.4(13) . . . . ? N4 C21 C22 N3 -3.1(9) . . . . ? N4 C21 C22 C23 176.4(8) . . . . ? N1 C6 C7 C8 3.3(8) . . . . ? N1 C10 C11 C12 179.7(8) . . . . ? N1 C10 C11 C16 1.5(13) . . . . ? O3 C26 C27 C28 -179.4(10) . . . . ? O3 C26 C31 C30 178.7(8) . . . . ? O3 C26 C31 C32 -5.6(12) . . . . ? N3 C22 C23 C24 -0.6(9) . . . . ? C1 N2 C5 C4 1.2(11) . . . . ? C1 N2 C5 C6 -177.0(6) . . . . ? C1 C2 C3 C4 1.0(12) . . . . ? C2 C3 C4 C5 1.0(12) . . . . ? C3 C4 C5 N2 -2.2(12) . . . . ? C3 C4 C5 C6 175.7(7) . . . . ? C4 C5 C6 N1 175.0(6) . . . . ? C4 C5 C6 C7 -4.5(13) . . . . ? C5 N2 C1 C2 1.1(11) . . . . ? C5 C6 C7 C8 -177.2(8) . . . . ? C6 N1 C10 C8 2.2(8) . . . . ? C6 N1 C10 C11 -176.0(7) . . . . ? C6 C7 C8 C9 -178.3(8) . . . . ? C6 C7 C8 C10 -1.8(9) . . . . ? C7 C8 C9 O1 179.6(7) . . . . ? C7 C8 C9 O2 -1.0(15) . . . . ? C7 C8 C10 N1 -0.2(9) . . . . ? C7 C8 C10 C11 178.2(7) . . . . ? C8 C10 C11 C12 1.7(11) . . . . ? C8 C10 C11 C16 -176.5(7) . . . . ? C9 O1 C12 C11 -4.3(11) . . . . ? C9 O1 C12 C14 174.0(7) . . . . ? C9 C8 C10 N1 176.7(7) . . . . ? C9 C8 C10 C11 -4.9(11) . . . . ? C10 N1 C6 C5 176.9(6) . . . . ? C10 N1 C6 C7 -3.5(8) . . . . ? C10 C8 C9 O1 3.4(11) . . . . ? C10 C8 C9 O2 -177.1(7) . . . . ? C10 C11 C12 O1 2.7(11) . . . . ? C10 C11 C12 C14 -175.6(7) . . . . ? C10 C11 C16 C15 175.9(8) . . . . ? C11 C12 C14 C13 -1.3(13) . . . . ? C12 O1 C9 O2 -178.4(7) . . . . ? C12 O1 C9 C8 1.1(11) . . . . ? C12 C11 C16 C15 -2.3(11) . . . . ? C13 C15 C16 C11 0.4(13) . . . . ? C14 C13 C15 C16 1.2(14) . . . . ? C15 C13 C14 C12 -0.7(14) . . . . ? C16 C11 C12 O1 -178.9(6) . . . . ? C16 C11 C12 C14 2.8(12) . . . . ? C17 N4 C21 C20 -4.8(11) . . . . ? C17 N4 C21 C22 176.7(6) . . . . ? C17 C18 C19 C20 -6.8(15) . . . . ? C18 C19 C20 C21 2.6(14) . . . . ? C19 C20 C21 N4 3.3(12) . . . . ? C19 C20 C21 C22 -178.3(7) . . . . ? C20 C21 C22 N3 178.4(7) . . . . ? C20 C21 C22 C23 -2.2(13) . . . . ? C21 N4 C17 C18 0.3(11) . . . . ? C21 C22 C23 C24 179.9(7) . . . . ? C22 N3 C32 C24 -3.4(8) . . . . ? C22 N3 C32 C31 178.7(8) . . . . ? C22 C23 C24 C25 -177.2(8) . . . . ? C22 C23 C24 C32 -1.6(9) . . . . ? C23 C24 C25 O4 -10.7(16) . . . . ? C23 C24 C25 O3 175.1(8) . . . . ? C23 C24 C32 N3 3.2(9) . . . . ? C23 C24 C32 C31 -178.7(7) . . . . ? C25 O3 C26 C27 -179.1(9) . . . . ? C25 O3 C26 C31 3.0(13) . . . . ? C25 C24 C32 N3 179.0(7) . . . . ? C25 C24 C32 C31 -2.9(12) . . . . ? C26 O3 C25 O4 -174.9(9) . . . . ? C26 O3 C25 C24 0.0(12) . . . . ? C26 C27 C28 C29 1.6(16) . . . . ? C26 C31 C32 N3 -177.0(7) . . . . ? C26 C31 C32 C24 5.4(11) . . . . ? C27 C26 C31 C30 0.9(13) . . . . ? C27 C26 C31 C32 176.6(9) . . . . ? C27 C28 C29 C30 -1.1(15) . . . . ? C28 C29 C30 C31 0.6(14) . . . . ? C29 C30 C31 C26 -0.5(12) . . . . ? C29 C30 C31 C32 -175.7(8) . . . . ? C30 C31 C32 N3 -1.6(13) . . . . ? C30 C31 C32 C24 -179.3(8) . . . . ? C31 C26 C27 C28 -1.5(16) . . . . ? C32 N3 C22 C21 -177.9(6) . . . . ? C32 N3 C22 C23 2.5(8) . . . . ? C32 C24 C25 O4 174.3(10) . . . . ? C32 C24 C25 O3 0.1(12) . . . . ?