#------------------------------------------------------------------------------ #$Date: 2026-06-05 20:27:33 +0100 (Fri, 05 Jun 2026) $ #$Revision: 306464 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/43/7064343.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_7064343 loop_ _publ_author_name 'Rayasingh, Amlan Ranjan' 'Manivannan, Vadivelu' _publ_section_title ; Synthesis, structure, and catalytic- and bio-activity of some metal complexes and a coordination polymer featuring imidazo[1,5-a]pyridine and chromen[4,3-b]pyrrole-4-one ; _journal_issue 16 _journal_name_full 'New Journal of Chemistry' _journal_page_first 6746 _journal_page_last 6760 _journal_paper_doi 10.1039/D6NJ00431H _journal_volume 50 _journal_year 2026 _chemical_formula_moiety 'C16 H10 N2 O2' _chemical_formula_sum 'C16 H10 N2 O2' _chemical_formula_weight 262.26 _chemical_name_systematic 75A7 _space_group_crystal_system monoclinic _space_group_IT_number 7 _space_group_name_Hall 'P -2yac' _space_group_name_H-M_alt 'P 1 n 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2024-11-04 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2025-05-22 deposited with the CCDC. 2026-03-24 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 92.208(4) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 3.8829(5) _cell_length_b 6.2026(7) _cell_length_c 24.973(3) _cell_measurement_reflns_used 3418 _cell_measurement_temperature 293.00 _cell_measurement_theta_max 28.6470 _cell_measurement_theta_min 3.0080 _cell_volume 601.01(13) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_collection ; CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011) ; _computing_data_reduction 'SAINT V8.40B (?, 2016)' _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 293.00 _diffrn_detector 'CCD area detector' _diffrn_detector_area_resol_mean 7.9 _diffrn_detector_type 'Bruker SMART CCD 1K area detector' _diffrn_measured_fraction_theta_full 0.983 _diffrn_measured_fraction_theta_max 0.972 _diffrn_measurement_device 'three-circle diffractometer' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\w scans' _diffrn_measurement_specimen_support 'Mitegen 50um' _diffrn_radiation_collimation 0.3 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0496 _diffrn_reflns_av_unetI/netI 0.0423 _diffrn_reflns_Laue_measured_fraction_full 0.983 _diffrn_reflns_Laue_measured_fraction_max 0.972 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 11830 _diffrn_reflns_point_group_measured_fraction_full 0.967 _diffrn_reflns_point_group_measured_fraction_max 0.944 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.700 _diffrn_reflns_theta_min 3.265 _diffrn_source 'sealed X-ray tube' _diffrn_source_current 0.0 _diffrn_source_power 0.0 _diffrn_source_target Mo _diffrn_source_type 'Rotating Anode' _diffrn_source_voltage 0.0 _exptl_absorpt_coefficient_mu 0.098 _exptl_absorpt_correction_T_max 0.7453 _exptl_absorpt_correction_T_min 0.6703 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1397 before and 0.0738 after correction. The Ratio of minimum to maximum transmission is 0.8994. The \l/2 correction factor is Not present. ; _exptl_crystal_colour 'clear light white' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary white _exptl_crystal_density_diffrn 1.449 _exptl_crystal_description block _exptl_crystal_F_000 272 _exptl_crystal_preparation EVAPORATION _exptl_crystal_recrystallization_method EVAPORATION _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.177 _refine_diff_density_min -0.157 _refine_diff_density_rms 0.040 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.135 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 182 _refine_ls_number_reflns 2143 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.134 _refine_ls_R_factor_all 0.0768 _refine_ls_R_factor_gt 0.0530 _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^)+(0.0330P)^2^+0.2696P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1031 _refine_ls_wR_factor_ref 0.1136 _reflns_Friedel_coverage 0.936 _reflns_Friedel_fraction_full 0.950 _reflns_Friedel_fraction_max 0.915 _reflns_number_gt 1743 _reflns_number_total 2143 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL cropico_0m_a_a.res in Pn New:Pn cropico_0m_a.res created by SHELXL-2018/3 at 20:10:13 on 04-Nov-2024 CELL 0.71073 3.8829 6.2026 24.973 90 92.208 90 ZERR 2 0.0005 0.0007 0.003 0 0.004 0 LATT -1 SYMM 0.5+X,-Y,0.5+Z SFAC C H N O UNIT 32 20 4 4 L.S. 5 PLAN 2 SIZE 0.08 0.05 0.02 CONF BOND $H MORE -1 fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 -1 2 OMIT -1 4 24 OMIT 0 0 2 REM REM REM WGHT 0.033000 0.269600 BASF 0.22219 FVAR 1.25749 O1 4 0.648247 -0.234714 0.590331 11.00000 0.05204 0.03553 = 0.06424 0.00736 -0.00336 0.00430 O2 4 0.867537 -0.385389 0.519232 11.00000 0.06330 0.03175 = 0.09413 -0.00255 0.00121 0.01673 N1 3 0.301712 0.257280 0.494480 11.00000 0.03959 0.02566 = 0.05220 -0.00001 -0.00122 0.00325 AFIX 3 H1 2 0.191952 0.374780 0.500410 11.00000 -1.20000 AFIX 0 N2 3 0.411894 0.211222 0.350050 11.00000 0.06610 0.06483 = 0.04789 -0.00348 -0.00128 0.00781 C1 1 0.357362 0.318539 0.304498 11.00000 0.08321 0.08818 = 0.04206 -0.00851 0.00240 0.01366 AFIX 43 H1A 2 0.411563 0.251018 0.272656 11.00000 -1.20000 AFIX 0 C2 1 0.224277 0.525368 0.301837 11.00000 0.07290 0.08601 = 0.05438 0.01498 -0.00061 0.00554 AFIX 43 H2 2 0.193059 0.595620 0.269110 11.00000 -1.20000 AFIX 0 C3 1 0.140508 0.623077 0.348127 11.00000 0.06876 0.05633 = 0.06280 0.01268 0.00208 0.01249 AFIX 43 H3 2 0.045957 0.760855 0.347599 11.00000 -1.20000 AFIX 0 C4 1 0.197189 0.515728 0.395955 11.00000 0.05743 0.04066 = 0.04816 0.00077 0.00291 -0.00107 AFIX 43 H4 2 0.145211 0.581254 0.428151 11.00000 -1.20000 AFIX 0 C5 1 0.332373 0.309243 0.395553 11.00000 0.03688 0.04485 = 0.04217 -0.00318 -0.00002 -0.00541 C6 1 0.402323 0.186782 0.444415 11.00000 0.03381 0.03985 = 0.04543 -0.00280 0.00033 -0.00613 C7 1 0.570015 -0.005868 0.451784 11.00000 0.03658 0.03454 = 0.05251 -0.00483 0.00277 0.00431 AFIX 43 H7 2 0.666603 -0.089273 0.425298 11.00000 -1.20000 AFIX 0 C8 1 0.569148 -0.054207 0.506763 11.00000 0.02685 0.02717 = 0.05626 -0.00218 -0.00397 0.00455 C9 1 0.706263 -0.233072 0.536111 11.00000 0.03594 0.03387 = 0.06619 0.00010 -0.00260 -0.00225 C10 1 0.483195 -0.067237 0.615873 11.00000 0.03696 0.03219 = 0.05825 0.00421 -0.00353 -0.00681 C11 1 0.454509 -0.088786 0.670788 11.00000 0.05686 0.04962 = 0.05878 0.01045 -0.00621 -0.01018 AFIX 43 H11 2 0.534256 -0.212565 0.688241 11.00000 -1.20000 AFIX 0 C12 1 0.309327 0.072094 0.698717 11.00000 0.06694 0.07183 = 0.04838 0.00535 0.00178 -0.02294 AFIX 43 H12 2 0.291213 0.058731 0.735594 11.00000 -1.20000 AFIX 0 C13 1 0.186069 0.258352 0.672818 11.00000 0.05673 0.05954 = 0.05788 -0.00739 0.00927 -0.00958 AFIX 43 H13 2 0.088659 0.368525 0.692459 11.00000 -1.20000 AFIX 0 C14 1 0.209470 0.277939 0.618214 11.00000 0.04366 0.04360 = 0.05807 -0.00035 -0.00110 0.00069 AFIX 43 H14 2 0.125088 0.400873 0.600896 11.00000 -1.20000 AFIX 0 C15 1 0.359483 0.113915 0.588656 11.00000 0.03144 0.03328 = 0.04561 -0.00170 -0.00061 -0.00713 C16 1 0.403769 0.111683 0.532213 11.00000 0.02558 0.02636 = 0.05197 -0.00058 -0.00091 -0.00138 HKLF 4 REM cropico_0m_a_a.res in Pn New:Pn REM wR2 = 0.1136, GooF = S = 1.135, Restrained GooF = 1.134 for all data REM R1 = 0.0530 for 1743 Fo > 4sig(Fo) and 0.0768 for all 2143 data REM 182 parameters refined using 2 restraints END WGHT 0.0330 0.2695 REM Highest difference peak 0.177, deepest hole -0.157, 1-sigma level 0.040 Q1 1 -0.0861 0.6429 0.4615 11.00000 0.05 0.18 Q2 1 -0.1239 0.3166 0.5405 11.00000 0.05 0.15 REM The information below was added by Olex2. REM REM R1 = 0.0530 for 1743 Fo > 4sig(Fo) and 0.0768 for all 12495 data REM 182 parameters refined using n/a restraints REM Highest difference peak 0.18, deepest hole -0.16 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0768 REM R1_gt = 0.0530 REM wR_ref = 0.1136 REM GOOF = 1.135 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 12495 REM Reflections_gt = 1743 REM Parameters = 182 REM Hole = -0.16 REM Peak = 0.18 REM Flack = n/a ; _cod_data_source_file d6nj00431h2.cif _cod_data_source_block L3H _cod_depositor_comments 'Adding full bibliography for 7064343--7064354.cif.' _cod_original_cell_volume 601.00(13) _cod_database_code 7064343 _shelx_shelxl_version_number 2018/3 _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 0.998 _shelx_estimated_absorpt_t_min 0.992 _olex2_refinement_description ; 1. Twinned data refinement Scales: 1(3) 0(3) 2. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups 3.a Riding coordinates: N1(H1) 3.b Aromatic/amide H refined with riding coordinates: C1(H1A), C2(H2), C3(H3), C4(H4), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14) ; _olex2_submission_original_sample_id 75A7 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' 'x+1/2, -y, 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 O1 O 0.6482(9) -0.2347(5) 0.59033(15) 0.0507(10) Uani 1 1 d . . . . . O2 O 0.8675(10) -0.3854(5) 0.51923(17) 0.0631(11) Uani 1 1 d . . . . . N1 N 0.3017(10) 0.2573(6) 0.49448(16) 0.0392(10) Uani 1 1 d . . . . . H1 H 0.191952 0.374780 0.500410 0.047 Uiso 1 1 d R U . . . N2 N 0.4119(12) 0.2112(8) 0.35005(19) 0.0597(13) Uani 1 1 d . . . . . C1 C 0.3574(17) 0.3185(12) 0.3045(2) 0.071(2) Uani 1 1 d . . . . . H1A H 0.411563 0.251018 0.272656 0.085 Uiso 1 1 calc R U . . . C2 C 0.2243(17) 0.5254(13) 0.3018(3) 0.0712(19) Uani 1 1 d . . . . . H2 H 0.193059 0.595620 0.269110 0.085 Uiso 1 1 calc R U . . . C3 C 0.1405(15) 0.6231(9) 0.3481(3) 0.0626(16) Uani 1 1 d . . . . . H3 H 0.045957 0.760855 0.347599 0.075 Uiso 1 1 calc R U . . . C4 C 0.1972(13) 0.5157(8) 0.3960(2) 0.0487(14) Uani 1 1 d . . . . . H4 H 0.145211 0.581254 0.428151 0.058 Uiso 1 1 calc R U . . . C5 C 0.3324(12) 0.3092(8) 0.3956(2) 0.0413(12) Uani 1 1 d . . . . . C6 C 0.4023(12) 0.1868(8) 0.4444(2) 0.0397(12) Uani 1 1 d . . . . . C7 C 0.5700(12) -0.0059(8) 0.4518(2) 0.0412(12) Uani 1 1 d . . . . . H7 H 0.666603 -0.089273 0.425298 0.049 Uiso 1 1 calc R U . . . C8 C 0.5691(11) -0.0542(7) 0.5068(2) 0.0369(12) Uani 1 1 d . . . . . C9 C 0.7063(12) -0.2331(8) 0.5361(2) 0.0454(14) Uani 1 1 d . . . . . C10 C 0.4832(12) -0.0672(8) 0.6159(2) 0.0426(13) Uani 1 1 d . . . . . C11 C 0.4545(14) -0.0888(9) 0.6708(2) 0.0553(16) Uani 1 1 d . . . . . H11 H 0.534256 -0.212565 0.688241 0.066 Uiso 1 1 calc R U . . . C12 C 0.3093(16) 0.0721(11) 0.6987(3) 0.0624(17) Uani 1 1 d . . . . . H12 H 0.291213 0.058731 0.735594 0.075 Uiso 1 1 calc R U . . . C13 C 0.1861(14) 0.2584(10) 0.6728(2) 0.0579(16) Uani 1 1 d . . . . . H13 H 0.088659 0.368525 0.692459 0.069 Uiso 1 1 calc R U . . . C14 C 0.2095(13) 0.2779(8) 0.6182(2) 0.0485(14) Uani 1 1 d . . . . . H14 H 0.125088 0.400873 0.600896 0.058 Uiso 1 1 calc R U . . . C15 C 0.3595(11) 0.1139(7) 0.5887(2) 0.0368(12) Uani 1 1 d . . . . . C16 C 0.4038(11) 0.1117(7) 0.5322(2) 0.0347(12) Uani 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 O1 0.052(2) 0.036(2) 0.064(3) 0.0074(18) -0.0034(19) 0.0043(16) O2 0.063(3) 0.032(2) 0.094(3) -0.003(2) 0.001(2) 0.0167(19) N1 0.040(2) 0.026(2) 0.052(3) 0.000(2) -0.0012(19) 0.0032(18) N2 0.066(4) 0.065(3) 0.048(3) -0.003(3) -0.001(2) 0.008(3) C1 0.083(5) 0.088(5) 0.042(4) -0.009(3) 0.002(3) 0.014(4) C2 0.073(4) 0.086(5) 0.054(5) 0.015(4) -0.001(3) 0.006(4) C3 0.069(4) 0.056(3) 0.063(4) 0.013(4) 0.002(3) 0.012(3) C4 0.057(3) 0.041(3) 0.048(4) 0.001(3) 0.003(3) -0.001(3) C5 0.037(3) 0.045(3) 0.042(3) -0.003(3) 0.000(2) -0.005(2) C6 0.034(3) 0.040(3) 0.045(3) -0.003(2) 0.000(2) -0.006(2) C7 0.037(3) 0.035(3) 0.053(3) -0.005(2) 0.003(2) 0.004(2) C8 0.027(3) 0.027(3) 0.056(4) -0.002(2) -0.004(2) 0.005(2) C9 0.036(3) 0.034(3) 0.066(4) 0.000(3) -0.003(3) -0.002(2) C10 0.037(3) 0.032(3) 0.058(4) 0.004(2) -0.004(3) -0.007(2) C11 0.057(4) 0.050(4) 0.059(4) 0.010(3) -0.006(3) -0.010(3) C12 0.067(4) 0.072(5) 0.048(4) 0.005(3) 0.002(3) -0.023(4) C13 0.057(4) 0.060(4) 0.058(4) -0.007(3) 0.009(3) -0.010(3) C14 0.044(3) 0.044(3) 0.058(4) 0.000(3) -0.001(3) 0.001(3) C15 0.031(3) 0.033(3) 0.046(3) -0.002(2) -0.001(2) -0.007(2) C16 0.026(3) 0.026(3) 0.052(4) -0.001(2) -0.001(2) -0.001(2) 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' 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_ _diffrn_refln_index_h _diffrn_refln_index_k _diffrn_refln_index_l _diffrn_refln_intensity_net _diffrn_refln_intensity_u -1 0 0 78.08 6.63 1 0 0 85.87 7.48 -1 0 0 92.93 8.26 -1 0 0 106.46 8.1 -1 0 0 85.75 7.09 1 0 0 91.34 7.07 2 0 0 456.68 25.27 2 0 0 452.76 25.36 -2 0 0 462.57 26.09 -2 0 0 467.85 24.91 -2 0 0 464.18 25.54 2 0 0 515.95 28.36 -2 0 0 467.37 25.15 -2 0 0 491.71 25.83 2 0 0 443.68 25.37 -2 0 0 481.29 28.91 2 0 0 489.99 26.26 -2 0 0 467.04 27.45 -2 0 0 457.69 25.02 -2 0 0 499.6 27.64 2 0 0 461.72 26.44 2 0 0 479.64 26.9 3 0 0 1.3 2.06 -3 0 0 6.19 3.69 3 0 0 4.96 1.89 -3 0 0 3.61 3.2 3 0 0 3.95 3.34 4 0 0 81.93 12.73 4 0 0 81.81 17.48 4 0 0 56.49 18.01 -4 0 0 63.47 17.18 -4 0 0 59.44 14.34 0 -1 0 682.51 25.97 0 -1 0 676.31 25.95 0 -1 0 718.77 26.83 0 -1 0 660.83 26.8 0 -1 0 724.76 26.53 0 -1 0 682.3 27.22 0 -1 0 693.14 26.67 0 1 0 777.45 25.97 0 1 0 729.85 26.34 0 1 0 695.18 27.24 0 1 0 682.11 27.05 0 1 0 748.51 27.14 0 1 0 671.34 25.77 1 -1 0 8831.65 306.97 1 -1 0 9474.07 303.84 1 -1 0 8806.27 307.9 -1 -1 0 9212.06 310.77 -1 -1 0 8622.33 305.95 1 -1 0 9133.91 309.55 -1 -1 0 8734.05 309.37 -1 -1 0 8937.48 309.01 1 -1 0 8268.72 310.21 -1 1 0 9048.82 303.29 -1 1 0 9324.61 310.55 1 1 0 9281.76 311.08 -1 1 0 8646.12 310.51 1 1 0 9039.37 309.67 1 1 0 9058.74 305.92 -1 1 0 9162.16 309.21 2 -1 0 697.02 35.67 2 -1 0 765.6 36.58 -2 -1 0 692.41 33.52 -2 -1 0 747.32 36.82 2 -1 0 799.51 33.39 2 -1 0 780.26 38.15 -2 -1 0 737.73 35.46 -2 -1 0 758.48 37.08 2 -1 0 788.08 36.9 -2 -1 0 749.2 36.37 2 -1 0 736.64 39.88 -2 -1 0 716.85 37.9 2 -1 0 746.02 36.82 -2 -1 0 793.83 39.78 -2 -1 0 769.25 35.45 2 1 0 728.79 37.93 -2 1 0 783.42 32.74 2 1 0 750.24 38.41 -2 1 0 720.07 39.05 -2 1 0 718.14 32.15 -2 1 0 721 33.39 -2 1 0 776.27 36 -2 1 0 727.05 36.32 2 1 0 686.49 34.61 -2 1 0 709.74 40.81 -2 1 0 776.76 37.99 2 1 0 780.99 36.62 2 1 0 806.2 37.47 2 1 0 764.93 36.51 -2 1 0 793.89 36.27 2 1 0 815.96 39.92 -2 1 0 713.75 37.57 -3 -1 0 65.96 13.45 -3 -1 0 72.33 10.79 3 -1 0 104.62 13.06 -3 -1 0 92.39 11.44 -3 -1 0 81.23 10.93 3 -1 0 61.88 9.66 3 -1 0 95.28 11.4 3 -1 0 63.95 11.37 3 1 0 76.54 14.47 -3 1 0 62.2 13.62 3 1 0 85.63 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326.37 1 1 1 9085.52 327.82 1 1 1 9990.69 325.29 1 1 1 9233.1 327.07 1 1 1 9944.83 328.41 2 -1 1 2101.94 78.5 -2 -1 -1 2092.02 84.01 -2 -1 -1 2057.45 79.55 2 -1 1 2092.82 81.81 -2 -1 -1 2038.57 81.82 2 -1 1 2003.13 85.21 2 -1 1 2007.29 80.49 2 -1 1 1993.87 82.39 -2 -1 -1 1950.61 81.45 2 -1 1 2082.93 82.48 -2 -1 -1 2151.75 85.27 -2 -1 -1 2046.9 79.13 2 -1 1 2085.52 81.8 -2 -1 -1 2004.62 81.49 -2 -1 -1 1991.69 78.18 -2 1 -1 2009.73 76.76 -2 1 -1 2013.98 83.21 2 1 1 1926.27 83.22 -2 1 -1 2036.38 76.89 2 1 1 2046.4 84.32 2 1 1 2036.54 82.7 -2 1 -1 2102.49 81.22 2 1 1 2032.21 80.29 -2 1 -1 2010.17 80.56 -2 1 -1 2179.5 88.22 -2 1 -1 2040.56 79.5 -2 1 -1 2146.36 82.99 -2 1 -1 1972.54 75.77 2 1 1 2070.81 81.42 2 1 1 2072.47 79.68 -2 1 -1 2094.95 86.01 2 1 1 2070.49 82.54 3 -1 1 29.97 7.74 3 -1 1 11.09 5.92 3 -1 1 20.89 6.44 -3 -1 -1 23.31 9.47 3 -1 1 16.16 5.85 -3 -1 -1 33.46 7.67 -3 -1 -1 19.61 5.37 -3 -1 -1 26.05 6.74 -3 1 -1 16.2 6.03 -3 1 -1 18.16 6.19 -3 1 -1 23.84 8.75 3 1 1 21.86 5.76 3 1 1 9.61 6.25 -3 1 -1 24.42 6.81 3 1 1 29.35 8.17 4 -1 1 39.4 13.2 -4 -1 -1 37.6 10.01 -4 -1 -1 42.85 10.73 4 -1 1 20.03 12.12 4 1 1 19.81 9.67 4 1 1 23.33 7.55 4 1 1 25.69 11.2 -4 1 -1 41.4 6.56 4 -2 -1 30.55 11.7 4 -2 -1 14.59 6.85 4 -2 -1 4.61 7.43 -4 -2 1 3.52 7.74 -4 -2 1 13.05 5.98 4 2 -1 18.7 9.35 4 2 -1 2.57 5.43 -3 -2 1 128.79 14.4 -3 -2 1 107.44 15.69 3 -2 -1 116.97 15.25 -3 -2 1 101.78 12.24 3 -2 -1 141.48 13.15 3 -2 -1 129.64 11.49 3 2 -1 102.1 16.04 3 2 -1 110.34 12.49 -3 2 1 102.89 11.81 3 2 -1 127.36 13.95 3 2 -1 128 14.13 -3 2 1 96.11 16.59 -3 2 1 112.37 13.97 3 2 -1 106.77 15.5 -2 -2 1 338.88 18.44 2 -2 -1 368.28 19.92 -2 -2 1 359.35 22.98 2 -2 -1 346.88 18.87 2 -2 -1 332.62 21.02 2 -2 -1 334.09 21.1 -2 -2 1 371.85 21.82 -2 -2 1 334.87 19.07 -2 -2 1 342.96 19.82 -2 -2 1 350.61 24.95 2 -2 -1 333.39 22.83 2 -2 -1 318.69 24.77 -2 2 1 344.2 21.85 -2 2 1 317.95 21.65 -2 2 1 369.49 23.86 2 2 -1 354.9 22.67 -2 2 1 339.93 17.37 2 2 -1 315.19 19.57 2 2 -1 349.79 24.53 2 2 -1 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0 -1 -27 5.32 4.63 0 -1 27 -5.24 6.4 0 1 -27 -2.7 5.26 0 1 27 2.12 5.66 0 1 -27 6.73 7.73 1 -1 27 -10.82 8.01 -1 -1 -27 -5.15 6.09 1 -1 27 10.76 5.42 -1 1 -27 5.46 3.31 -1 1 -27 11.58 4.72 1 1 27 -12.15 7.58 -1 -2 27 9.8 6.52 -1 -2 27 16.84 8.82 1 2 -27 0.13 7.56 -1 2 27 0.42 7.92 -1 2 27 11.85 6.42 0 -2 27 1.96 6.05 0 -2 27 -6.41 8.09 0 2 -27 15.13 6.57 0 2 27 -0.18 9.56 0 2 -27 5.45 3.94 0 2 27 -2.28 5.43 1 -2 27 31.12 9.16 1 -2 27 -1.07 9.96 1 2 27 10.5 9.46 -1 2 -27 2.81 6.12 -1 2 -27 1.85 5.15 1 2 27 22.25 11.83 0 -3 27 7.72 7.09 1 0 -28 -13.77 7.27 1 0 -28 -8.98 4.69 -1 0 28 5.92 6.72 -1 0 28 -1.44 6.07 0 0 -28 2.52 6.19 0 0 28 26.25 8.97 0 0 28 27.23 9.22 0 0 -28 15.99 5.87 -1 0 -28 1.09 5.12 1 0 28 10.33 7.01 1 -1 -28 -7.46 7.61 1 1 -28 6.1 6.14 1 1 -28 18.59 7.7 0 1 28 29.45 7.72 0 1 -28 23.87 7.11 1 -1 28 9.88 10.77 1 -1 28 6.13 6.94 -1 -1 -28 13.95 4.22 -1 1 -28 20.28 6.01 -1 1 -28 5.56 6.13 1 1 28 18.08 7.55 1 1 28 4.88 11.18 0 -2 28 -5.31 7.96 0 -2 28 7.23 7.04 0 2 28 -2.73 9.01 0 2 -28 13.26 7.89 0 2 -28 6.36 7.02 1 -2 28 -5.78 7.88 0 0 -29 8.16 4.93 0 -1 -29 -7.06 4.93 0 -1 29 11.11 6.69 0 -1 29 -11.45 7.36 0 1 -29 -7.41 6.58 0 1 -29 -4.61 6.76 1 -1 29 1.26 8.26 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 C9 O1 C10 122.7(4) . . ? C6 N1 H1 125.3 . . ? C16 N1 H1 125.4 . . ? C16 N1 C6 109.3(4) . . ? C1 N2 C5 117.8(5) . . ? N2 C1 H1A 118.2 . . ? N2 C1 C2 123.6(6) . . ? C2 C1 H1A 118.2 . . ? C1 C2 H2 120.8 . . ? C3 C2 C1 118.4(6) . . ? C3 C2 H2 120.8 . . ? C2 C3 H3 120.4 . . ? C2 C3 C4 119.2(6) . . ? C4 C3 H3 120.4 . . ? C3 C4 H4 120.4 . . ? C3 C4 C5 119.3(5) . . ? C5 C4 H4 120.4 . . ? N2 C5 C4 121.8(5) . . ? N2 C5 C6 115.8(4) . . ? C4 C5 C6 122.4(4) . . ? N1 C6 C5 122.6(4) . . ? C7 C6 N1 107.5(4) . . ? C7 C6 C5 129.9(4) . . ? C6 C7 H7 126.3 . . ? C6 C7 C8 107.4(4) . . ? C8 C7 H7 126.3 . . ? C7 C8 C9 130.9(5) . . ? C16 C8 C7 108.0(4) . . ? C16 C8 C9 121.0(5) . . ? O1 C9 C8 116.0(5) . . ? O2 C9 O1 116.0(5) . . ? O2 C9 C8 127.9(5) . . ? O1 C10 C15 122.5(4) . . ? C11 C10 O1 116.0(5) . . ? C11 C10 C15 121.5(5) . . ? C10 C11 H11 120.3 . . ? C12 C11 C10 119.3(5) . . ? C12 C11 H11 120.3 . . ? C11 C12 H12 119.6 . . ? C11 C12 C13 120.8(6) . . ? C13 C12 H12 119.6 . . ? C12 C13 H13 120.1 . . ? C14 C13 C12 119.8(6) . . ? C14 C13 H13 120.1 . . ? C13 C14 H14 119.9 . . ? C13 C14 C15 120.3(5) . . ? C15 C14 H14 119.9 . . ? C10 C15 C14 118.3(4) . . ? C10 C15 C16 115.0(4) . . ? C14 C15 C16 126.7(4) . . ? N1 C16 C8 107.8(4) . . ? N1 C16 C15 129.7(4) . . ? C8 C16 C15 122.5(4) . . ? 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 O1 C9 1.381(6) . ? O1 C10 1.389(6) . ? O2 C9 1.218(6) . ? N1 H1 0.8600 . ? N1 C6 1.394(6) . ? N1 C16 1.353(6) . ? N2 C1 1.328(7) . ? N2 C5 1.335(6) . ? C1 H1A 0.9300 . ? C1 C2 1.384(9) . ? C2 H2 0.9300 . ? C2 C3 1.356(9) . ? C3 H3 0.9300 . ? C3 C4 1.378(8) . ? C4 H4 0.9300 . ? C4 C5 1.384(7) . ? C5 C6 1.454(6) . ? C6 C7 1.370(7) . ? C7 H7 0.9300 . ? C7 C8 1.405(7) . ? C8 C9 1.422(7) . ? C8 C16 1.381(6) . ? C10 C11 1.387(8) . ? C10 C15 1.389(6) . ? C11 H11 0.9300 . ? C11 C12 1.353(8) . ? C12 H12 0.9300 . ? C12 C13 1.399(9) . ? C13 H13 0.9300 . ? C13 C14 1.376(8) . ? C14 H14 0.9300 . ? C14 C15 1.397(7) . ? C15 C16 1.427(7) . ? 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 O1 C10 C11 C12 177.3(5) . . . . ? O1 C10 C15 C14 -177.4(4) . . . . ? O1 C10 C15 C16 2.1(6) . . . . ? N1 C6 C7 C8 0.5(5) . . . . ? N2 C1 C2 C3 -0.9(11) . . . . ? N2 C5 C6 N1 -173.3(5) . . . . ? N2 C5 C6 C7 7.5(7) . . . . ? C1 N2 C5 C4 0.0(8) . . . . ? C1 N2 C5 C6 -179.0(5) . . . . ? C1 C2 C3 C4 1.4(10) . . . . ? C2 C3 C4 C5 -1.2(9) . . . . ? C3 C4 C5 N2 0.5(8) . . . . ? C3 C4 C5 C6 179.4(5) . . . . ? C4 C5 C6 N1 7.7(7) . . . . ? C4 C5 C6 C7 -171.5(6) . . . . ? C5 N2 C1 C2 0.2(10) . . . . ? C5 C6 C7 C8 179.8(4) . . . . ? C6 N1 C16 C8 -0.3(5) . . . . ? C6 N1 C16 C15 180.0(4) . . . . ? C6 C7 C8 C9 179.9(5) . . . . ? C6 C7 C8 C16 -0.7(5) . . . . ? C7 C8 C9 O1 -177.6(5) . . . . ? C7 C8 C9 O2 2.1(9) . . . . ? C7 C8 C16 N1 0.6(5) . . . . ? C7 C8 C16 C15 -179.7(4) . . . . ? C9 O1 C10 C11 -177.8(4) . . . . ? C9 O1 C10 C15 0.9(6) . . . . ? C9 C8 C16 N1 -179.9(4) . . . . ? C9 C8 C16 C15 -0.2(6) . . . . ? C10 O1 C9 O2 176.8(4) . . . . ? C10 O1 C9 C8 -3.5(6) . . . . ? C10 C11 C12 C13 0.5(8) . . . . ? C10 C15 C16 N1 177.2(4) . . . . ? C10 C15 C16 C8 -2.4(6) . . . . ? C11 C10 C15 C14 1.2(7) . . . . ? C11 C10 C15 C16 -179.3(4) . . . . ? C11 C12 C13 C14 0.6(8) . . . . ? C12 C13 C14 C15 -0.8(8) . . . . ? C13 C14 C15 C10 -0.1(7) . . . . ? C13 C14 C15 C16 -179.6(5) . . . . ? C14 C15 C16 N1 -3.3(8) . . . . ? C14 C15 C16 C8 177.1(5) . . . . ? C15 C10 C11 C12 -1.4(7) . . . . ? C16 N1 C6 C5 -179.5(4) . . . . ? C16 N1 C6 C7 -0.1(5) . . . . ? C16 C8 C9 O1 3.1(6) . . . . ? C16 C8 C9 O2 -177.2(5) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 1(3) 2 0(3)