#------------------------------------------------------------------------------ #$Date: 2023-11-16 04:57:03 +0200 (Thu, 16 Nov 2023) $ #$Revision: 287639 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/23/2312357.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2312357 loop_ _publ_author_name 'Jin, Nanhao' 'Liu, Yuqi' 'Dai, Siyu' 'Li, Yanghua' 'Wang, Xinying' 'Zhao, Yue' 'Liu, Xiaoming' 'Chen, Han' 'Luo, Huilong' 'Li, Wei' _publ_section_title ; Design and synthesis of diverse Cd2+/Zn2+/Cu2+ coordination polymers tuned by dicarboxylate and auxiliary 1,4-bis(pyridin-4-ylmethyl)piperazine ligands with luminescence and Hirshfeld surface analyses. ; _journal_coeditor_code AW5080 _journal_issue 6 _journal_name_full 'Acta crystallographica Section B, Structural science, crystal engineering and materials' _journal_paper_doi 10.1107/S2052520623007813 _journal_volume 79 _journal_year 2023 _chemical_formula_iupac '[Cu (C4 H2 O4) (C16 H20 N4) (H2 O)2]' _chemical_formula_moiety 'C20 H22 Cu N4 O4, 2(H2 O)' _chemical_formula_sum 'C20 H26 Cu N4 O6' _chemical_formula_weight 481.99 _space_group_crystal_system monoclinic _space_group_IT_number 12 _space_group_name_Hall '-C 2y' _space_group_name_H-M_alt 'C 1 2/m 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2022-11-30 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _cell_angle_alpha 90 _cell_angle_beta 97.302(6) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.829(3) _cell_length_b 12.668(4) _cell_length_c 10.008(3) _cell_measurement_reflns_used 1687 _cell_measurement_temperature 296.15 _cell_measurement_theta_max 26.471 _cell_measurement_theta_min 2.828 _cell_volume 1110.3(6) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/2 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.964 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0349 _diffrn_reflns_av_unetI/netI 0.0467 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.964 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 3393 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.964 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.675 _diffrn_reflns_theta_min 2.828 _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 1.027 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6394 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0469 before and 0.0370 after correction. The Ratio of minimum to maximum transmission is 0.8576. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour blue _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.442 _exptl_crystal_description block _exptl_crystal_F_000 502 _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.09 _refine_diff_density_max 0.903 _refine_diff_density_min -0.342 _refine_diff_density_rms 0.085 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.098 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 206 _refine_ls_number_reflns 1304 _refine_ls_number_restraints 347 _refine_ls_restrained_S_all 0.996 _refine_ls_R_factor_all 0.0541 _refine_ls_R_factor_gt 0.0464 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0667P)^2^+0.2284P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1087 _refine_ls_wR_factor_ref 0.1128 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1168 _reflns_number_total 1304 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file aw5080sup1.cif _cod_data_source_block 4 _cod_database_code 2312357 _shelx_shelxl_version_number 2019/2 _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 0.913 _shelx_estimated_absorpt_t_min 0.895 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All O(H,H) groups 2. Restrained distances N2-C8 = N2-C9 = N2-C11 = N3-C10 = N3-C12 = N3-C13 1.47 with sigma of 0.01 C14-C13 = C5-C8 1.5 with sigma of 0.01 C9-C10 = C12-C11 1.54 with sigma of 0.01 C11-C8 = C12-C13 2.401 with sigma of 0.02 C11-C9 = C12-C10 2.401 with sigma of 0.02 C8-C9 = C10-C13 2.401 with sigma of 0.02 C11-N3 = C10-N2 2.458 with sigma of 0.02 C9-N3 = N2-C12 2.458 with sigma of 0.02 C15-C13 \\sim C18-C13 with sigma of 0.02 3. Restrained planarity N1, C3, C4, C5, C6, C7, C8 with sigma of 0.1 N4, C13, C14, C15, C16, C17, C18 with sigma of 0.1 4. Uiso/Uaniso restraints and constraints N1 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim N3 \\sim N4 \\sim C16 \\sim C15 \\sim C14 \\sim C18 \\sim C17 \\sim C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim N2 \\sim C8: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(C10) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(N4) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006 Uanis(C7) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006 5. Rigid body (RIGU) restrains N1, N3, N4, C3, C4, C5, C6, C7, C9, C10, C11, C12, C13, C14, C15, C16, C17, C18, N2, C8, Cu1 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02 6. Others Fixed Sof: N1(0.25) C3(0.25) H3(0.25) C4(0.25) H4(0.25) C5(0.25) C6(0.25) H6(0.25) C7(0.25) H7(0.25) N3(0.25) N4(0.25) C16(0.25) H16(0.25) C15(0.25) H15(0.25) C14(0.25) C18(0.25) H18(0.25) C17(0.25) H17(0.25) C9(0.25) H9A(0.25) H9B(0.25) C10(0.25) H10A(0.25) H10B(0.25) C11(0.25) H11A(0.25) H11B(0.25) C12(0.25) H12A(0.25) H12B(0.25) C13(0.25) H13A(0.25) H13B(0.25) N2(0.25) C8(0.25) H8A(0.25) H8B(0.25) O1W(0.5) H1WA(0.5) H1WB(0.5) O2(0.5) C1(0.5) C2(0.5) H2(0.5) 7.a Riding coordinates: O1W(H1WA,H1WB) 7.b Secondary CH2 refined with riding coordinates: C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C8(H8A,H8B) 7.c Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C6(H6), C7(H7), C16(H16), C15(H15), C18(H18), C17(H17) 7.d Fitted hexagon refined as free rotating group: N1(C3,C4,C5,C6,C7), N4(C16,C15,C14,C18,C17) ; _shelx_res_file ; TITL 211219wz17_0m_a.res in P-1 New:C2/m 211219wz17_0m.res created by SHELXL-2019/2 at 19:20:10 on 30-Nov-2022 CELL 0.71073 8.829 12.668 10.008 90 97.302 90 ZERR 2 0.003 0.004 0.003 0 0.006 0 LATT 7 SYMM -X,+Y,-Z SFAC C H Cu N O UNIT 40 52 2 8 12 EQIV $1 -X,-Y,2-Z DFIX 1.47 0.01 N2 C8 N2 C9 N2 C11 N3 C10 N3 C12 N3 C13 DFIX 1.5 0.01 C14 C13 C5 C8 DFIX 1.54 0.01 C9 C10 C12 C11 DANG 2.401 0.02 C11 C8 C12 C13 FLAT 0.1 N1 C3 C4 C5 C6 C7 C8 DANG 2.401 0.02 C11 C9 C12 C10 FLAT 0.1 N4 C13 C14 C15 C16 C17 C18 RIGU 0.01 0.02 N1 N3 N4 C3 C4 C5 C6 C7 C9 C10 C11 C12 C13 C14 C15 C16 C17 = C18 N2 C8 CU1 DANG 2.401 0.02 C8 C9 C10 C13 DANG 2.458 0.02 C11 N3 C10 N2 DANG 2.458 0.02 C9 N3 N2 C12 SADI 0.02 C15 C13 C18 C13 SIMU 0.01 0.02 2 N1 C3 C4 C5 C6 C7 N3 N4 C16 C15 C14 C18 C17 C9 C10 C11 C12 = C13 N2 C8 ISOR 0.01 0.02 C10 C6 C7 ISOR 0.01 0.02 C16 ISOR 0.003 0.006 N4 C16 ISOR 0.003 0.006 C7 L.S. 10 PLAN 5 SIZE 0.09 0.1 0.11 TEMP 23 CONF HTAB O1W O2 BIND C2 C2_$1 BOND $H MORE -1 fmap 2 acta OMIT 0 0 1 REM REM REM WGHT 0.066700 0.228400 FVAR 0.55232 CU1 3 0.500000 0.000000 1.000000 10.25000 0.01152 0.02747 = 0.03886 0.00000 0.00589 0.00000 O1 5 0.277081 0.000000 0.984720 10.50000 0.02274 0.02502 = 0.05391 0.00000 0.00442 0.00000 PART -1 AFIX 66 N1 4 0.491620 0.078635 0.826217 10.25000 0.02881 0.01768 = 0.03682 0.00326 0.00583 -0.00412 C3 1 0.588486 0.051120 0.732711 10.25000 0.03594 0.02934 = 0.04382 0.00047 0.00421 -0.00930 AFIX 43 H3 2 0.646159 -0.010390 0.744314 10.25000 -1.20000 AFIX 65 C4 1 0.599155 0.115539 0.621863 10.25000 0.02533 0.02701 = 0.03630 0.00058 0.00146 -0.00377 AFIX 43 H4 2 0.663965 0.097129 0.559302 10.25000 -1.20000 AFIX 65 C5 1 0.512957 0.207473 0.604519 10.25000 0.04479 0.02672 = 0.03568 0.00205 0.01047 -0.00589 C6 1 0.416090 0.234990 0.698024 10.25000 0.04275 0.01795 = 0.03887 0.00306 0.00668 0.00447 AFIX 43 H6 2 0.358418 0.296500 0.686419 10.25000 -1.20000 AFIX 65 C7 1 0.405421 0.170572 0.808873 10.25000 0.02442 0.02013 = 0.02417 -0.00321 0.00267 0.00001 AFIX 43 H7 2 0.340610 0.188982 0.871434 10.25000 -1.20000 AFIX 0 N3 4 0.545948 0.610665 0.492187 10.25000 0.03111 0.04037 = 0.02507 0.01179 0.00501 0.00037 AFIX 66 N4 4 0.510051 0.914059 0.169006 10.25000 0.02563 0.02589 = 0.02779 0.00119 0.00476 0.00243 C16 1 0.444597 0.950774 0.279352 10.25000 0.02274 0.02630 = 0.03008 0.00125 0.00366 0.00357 AFIX 43 H16 2 0.400755 1.017604 0.277193 10.25000 -1.20000 AFIX 65 C15 1 0.444671 0.887606 0.392923 10.25000 0.02119 0.03154 = 0.03215 -0.00177 0.00418 -0.00778 AFIX 43 H15 2 0.400878 0.912172 0.466752 10.25000 -1.20000 AFIX 65 C14 1 0.510198 0.787721 0.396151 10.25000 0.04394 0.03433 = 0.03122 0.00651 0.00012 0.00050 C18 1 0.575653 0.751005 0.285806 10.25000 0.04690 0.03906 = 0.03577 0.00216 -0.00165 0.00232 AFIX 43 H18 2 0.619495 0.684175 0.287966 10.25000 -1.20000 AFIX 65 C17 1 0.575580 0.814172 0.172233 10.25000 0.02335 0.03541 = 0.04237 0.00473 -0.00246 0.00648 AFIX 43 H17 2 0.619374 0.789606 0.098405 10.25000 -1.20000 AFIX 0 C9 1 0.461118 0.445561 0.378540 10.25000 0.03348 0.04207 = 0.03837 0.01327 0.00590 -0.00355 AFIX 23 H9A 2 0.377616 0.411667 0.322121 10.25000 -1.20000 H9B 2 0.549962 0.445840 0.330622 10.25000 -1.20000 AFIX 0 C10 1 0.417152 0.558937 0.411104 10.25000 0.02712 0.03925 = 0.03060 0.01783 0.00927 0.00515 AFIX 23 H10A 2 0.389776 0.597953 0.328151 10.25000 -1.20000 H10B 2 0.329372 0.558073 0.460361 10.25000 -1.20000 AFIX 0 C11 1 0.623388 0.439898 0.588723 10.25000 0.02733 0.04751 = 0.03942 0.02173 0.00841 -0.00092 AFIX 23 H11A 2 0.712054 0.439717 0.540577 10.25000 -1.20000 H11B 2 0.649071 0.401085 0.672072 10.25000 -1.20000 AFIX 0 C12 1 0.582156 0.553052 0.620298 10.25000 0.02161 0.04856 = 0.02729 0.01622 0.00777 -0.00344 AFIX 23 H12A 2 0.494681 0.553757 0.669939 10.25000 -1.20000 H12B 2 0.667166 0.586609 0.675176 10.25000 -1.20000 AFIX 0 C13 1 0.511084 0.720537 0.521272 10.25000 0.04228 0.04479 = 0.03458 0.01298 0.00793 0.00025 AFIX 23 H13A 2 0.586930 0.747369 0.591709 10.25000 -1.20000 H13B 2 0.412023 0.724378 0.553251 10.25000 -1.20000 AFIX 0 N2 4 0.495136 0.388128 0.506578 10.25000 0.03126 0.03628 = 0.03829 0.01627 0.00645 0.00026 C8 1 0.534029 0.277328 0.485809 10.25000 0.04279 0.03855 = 0.04918 0.01309 0.01619 -0.00218 AFIX 23 H8A 2 0.639553 0.273189 0.468653 10.25000 -1.20000 H8B 2 0.470569 0.250941 0.406618 10.25000 -1.20000 AFIX 0 PART -2 O1W 5 0.499274 -0.168769 0.849289 10.50000 0.04800 0.03508 = 0.06129 0.00883 0.01706 -0.00343 AFIX 3 H1WA 2 0.553104 -0.221419 0.878899 10.50000 -1.50000 H1WB 2 0.410584 -0.182319 0.869329 10.50000 -1.50000 AFIX 0 O2 5 0.216841 -0.165980 0.943055 10.50000 0.02870 0.02951 = 0.07748 -0.00160 0.01272 0.00096 C1 1 0.186431 -0.072655 0.969998 10.50000 0.02146 0.03094 = 0.03630 0.01398 0.00660 0.00406 C2 1 0.020236 -0.045337 0.983420 10.50000 0.03207 0.03665 = 0.02636 0.00685 0.01035 0.00415 H2 2 -0.042807 -0.087273 0.987979 10.50000 -1.20000 HKLF 4 1 1 0 0 0 1 0 0 0 0.3333 REM 211219wz17_0m_a.res in P-1 New:C2/m REM wR2 = 0.1128, GooF = S = 1.098, Restrained GooF = 0.996 for all data REM R1 = 0.0464 for 1168 Fo > 4sig(Fo) and 0.0541 for all 1304 data REM 206 parameters refined using 347 restraints END WGHT 0.0668 0.2284 REM Highest difference peak 0.903, deepest hole -0.342, 1-sigma level 0.085 Q1 1 0.2073 0.0000 1.0052 10.50000 0.05 0.90 Q2 1 0.0821 0.0000 1.0074 10.50000 0.05 0.54 Q3 1 0.2720 0.0000 0.9264 10.50000 0.05 0.48 Q4 1 0.2921 0.0367 1.0121 11.00000 0.05 0.47 Q5 1 -0.0226 0.0000 0.9492 10.50000 0.05 0.44 ; _shelx_res_checksum 58374 _shelx_hkl_file ; 1 0 0 -11.02 0.87 2 0 0 9999.00 100.28 3 0 0 1.80 2.22 -4 0 0 4109.82 47.03 4 0 0 4092.32 44.40 -5 0 0 -0.75 2.49 5 0 0 1.49 2.98 -6 0 0 370.20 15.06 6 0 0 395.96 14.44 -7 0 0 -1.55 3.63 7 0 0 2.37 4.46 -8 0 0 241.81 14.44 -9 0 0 4.34 4.64 -9 0 0 9.39 5.08 -10 0 0 327.77 18.54 -11 0 0 13.56 6.30 -11 1 0 56.56 11.20 -10 1 0 7.48 5.91 -9 1 0 266.22 16.14 -8 1 0 10.26 4.86 -8 1 0 17.45 5.21 7 -1 0 218.47 12.23 -7 1 0 219.09 12.93 -7 1 0 220.81 12.62 6 -1 0 99.11 8.16 -6 1 0 99.94 8.08 5 -1 0 433.98 13.70 -5 1 0 419.03 13.58 4 -1 0 0.74 2.59 -4 1 0 1.03 2.07 3 -1 0 1263.84 19.14 -3 1 0 1248.16 18.63 2 -1 0 410.30 8.98 -2 1 0 399.55 8.88 1 -1 0 699.33 9.61 0 -1 0 -3.90 0.35 -1 -1 0 717.89 9.38 -2 -1 0 405.94 8.42 -3 -1 0 1281.34 18.83 -4 -1 0 1.14 2.29 4 1 0 0.24 2.82 -5 -1 0 422.83 15.31 5 1 0 422.62 13.41 -6 -1 0 87.98 8.59 -6 -1 0 108.00 7.75 -7 -1 0 212.93 13.44 -7 -1 0 224.07 11.57 -8 -1 0 14.57 5.71 -9 -1 0 227.56 15.77 -10 -1 0 4.16 5.37 -11 -1 0 70.32 11.58 -11 2 0 17.49 7.60 -10 2 0 87.94 12.20 -9 2 0 10.34 6.02 -8 2 0 125.59 11.50 7 -2 0 55.14 8.51 -7 2 0 44.01 6.89 -7 2 0 54.04 8.17 6 -2 0 244.81 11.90 -6 2 0 242.01 11.22 -6 2 0 217.07 11.63 5 -2 0 81.33 6.96 -5 2 0 75.66 6.01 -5 2 0 74.44 6.78 4 -2 0 572.10 14.72 -4 2 0 629.75 15.38 -4 2 0 613.41 13.38 3 -2 0 17.63 3.47 -3 2 0 9.97 2.28 -3 2 0 13.21 3.01 2 -2 0 127.29 5.82 -2 2 0 124.78 5.53 1 -2 0 573.54 10.53 -1 2 0 570.09 9.72 0 -2 0 2295.57 23.11 -1 -2 0 567.76 9.83 -2 -2 0 135.20 5.53 -3 -2 0 11.85 2.96 -4 -2 0 617.05 14.45 -4 -2 0 628.75 17.76 -5 -2 0 66.00 5.74 -5 -2 0 72.53 7.33 -6 -2 0 227.25 13.20 -6 -2 0 220.85 10.55 -7 -2 0 50.99 7.44 -7 -2 0 50.91 9.19 -8 -2 0 142.77 12.47 -9 -2 0 7.20 5.76 -10 -2 0 112.00 15.42 -11 -2 0 9.78 8.69 -11 3 0 4.69 7.57 -10 3 0 10.05 6.28 -9 3 0 181.74 14.37 -8 3 0 69.09 9.94 7 -3 0 38.00 7.50 -7 3 0 40.98 7.35 6 -3 0 80.02 8.10 -6 3 0 83.46 6.81 -6 3 0 93.71 10.28 5 -3 0 838.90 20.49 -5 3 0 835.07 20.22 -5 3 0 839.58 16.72 4 -3 0 129.26 7.98 -4 3 0 129.86 7.63 -4 3 0 130.21 5.60 3 -3 0 2.90 3.14 -3 3 0 0.93 2.61 2 -3 0 144.64 6.81 -2 3 0 148.54 6.88 1 -3 0 3.86 2.98 -1 3 0 6.74 2.71 0 -3 0 1.64 2.87 -1 -3 0 7.58 3.08 -2 -3 0 151.54 6.73 -3 -3 0 2.15 2.62 -4 -3 0 132.84 7.29 -4 -3 0 124.22 8.63 -5 -3 0 848.13 19.43 -5 -3 0 841.63 23.53 -6 -3 0 85.61 9.51 -6 -3 0 82.55 7.59 -7 -3 0 41.15 7.17 -7 -3 0 32.38 7.69 -8 -3 0 83.56 11.60 -9 -3 0 202.85 16.22 -10 -3 0 37.63 10.13 -11 -3 0 14.24 7.91 -11 4 0 -4.93 6.58 -10 4 0 49.86 10.58 -9 4 0 10.14 6.61 -8 4 0 135.15 11.64 7 -4 0 94.05 9.49 -7 4 0 111.08 10.65 6 -4 0 110.87 9.36 -6 4 0 112.50 9.97 5 -4 0 33.08 6.75 -5 4 0 27.45 5.54 -5 4 0 33.20 6.65 4 -4 0 437.85 14.58 -4 4 0 410.85 8.75 -4 4 0 457.53 14.45 3 -4 0 527.62 14.88 -3 4 0 501.41 13.68 2 -4 0 277.36 10.36 -2 4 0 273.60 9.50 1 -4 0 12.89 4.02 -1 4 0 12.43 3.82 0 -4 0 932.09 17.57 -1 -4 0 15.50 4.16 -2 -4 0 295.38 9.94 -3 -4 0 514.59 13.75 -4 -4 0 442.31 13.80 -4 -4 0 454.99 16.64 -5 -4 0 36.99 6.45 -5 -4 0 28.26 6.77 -6 -4 0 124.36 9.18 -6 -4 0 103.61 10.81 -7 -4 0 104.49 9.22 -7 -4 0 97.68 10.62 -8 -4 0 169.66 14.45 -9 -4 0 12.43 6.75 -10 -4 0 70.67 13.15 -11 -4 0 11.61 8.23 -10 5 0 -3.21 6.15 -9 5 0 122.14 14.93 -8 5 0 38.73 9.19 7 -5 0 130.11 10.93 -7 5 0 125.12 10.98 6 -5 0 11.93 5.94 -6 5 0 8.91 5.38 5 -5 0 492.90 17.96 -5 5 0 502.76 17.36 4 -5 0 12.29 5.12 -4 5 0 18.05 5.31 3 -5 0 372.34 13.52 -3 5 0 359.54 12.60 2 -5 0 -0.99 3.83 -2 5 0 2.18 3.33 1 -5 0 1622.24 26.32 -1 5 0 1613.39 24.87 0 -5 0 -0.49 1.48 0 -5 0 -3.43 3.39 -1 -5 0 1592.17 25.51 -2 -5 0 4.74 4.18 -3 -5 0 367.58 12.86 -3 -5 0 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34 21.78 6.30 4 1 -34 5.60 8.34 -4 -1 34 8.76 5.10 3 1 -34 7.26 9.82 2 1 -34 3.93 9.76 1 1 -34 9.86 10.59 0 1 -34 5.62 10.68 -1 1 -34 6.76 11.20 -2 1 -34 6.11 11.55 -3 1 -34 11.47 12.62 -4 1 -34 1.07 11.56 6 0 -34 7.67 7.49 -6 0 34 18.55 5.67 5 0 -34 0.78 7.86 -5 0 34 13.96 4.93 4 0 -34 2.76 8.67 -4 0 34 20.41 6.32 3 0 -34 10.99 9.91 2 0 -34 6.79 9.95 1 0 -34 6.01 9.79 0 0 -34 4.72 10.71 -1 0 -34 -6.76 8.72 -2 0 -34 18.44 12.59 -3 0 -34 -1.26 9.83 -4 0 -34 -5.36 11.50 6 -1 -34 14.50 8.13 -6 1 34 28.14 7.05 5 -1 -34 6.80 8.04 -5 1 34 27.42 6.40 4 -1 -34 2.80 7.09 -4 1 34 20.61 5.59 3 -1 -34 9.14 9.20 2 -1 -34 4.21 10.06 1 -1 -34 14.57 10.63 0 -1 -34 5.48 10.12 -1 -1 -34 0.70 9.98 -2 -1 -34 0.92 10.27 -3 -1 -34 -10.58 10.40 -4 -1 -34 0.46 13.41 6 -2 -34 3.71 7.05 6 -2 -34 6.11 8.03 5 -2 -34 5.78 7.64 5 -2 -34 -4.68 7.38 4 -2 -34 12.29 9.25 4 -2 -34 4.95 6.88 3 -2 -34 10.84 8.41 2 -2 -34 3.99 8.92 1 -2 -34 13.93 11.74 0 -2 -34 9.04 11.75 -1 -2 -34 -1.42 10.28 -2 -2 -34 -8.77 11.86 -3 -2 -34 10.19 14.49 -4 -2 -34 2.35 12.67 6 -3 -34 -8.30 7.35 6 -3 -34 17.80 8.58 5 -3 -34 8.73 7.93 5 -3 -34 0.55 7.63 4 -3 -34 2.29 7.49 4 -3 -34 9.42 8.32 3 -3 -34 4.86 7.06 2 -3 -34 6.64 10.21 1 -3 -34 6.62 10.17 0 -3 -34 3.98 10.37 -1 -3 -34 -15.29 10.95 -2 -3 -34 -1.81 10.77 -3 -3 -34 10.42 12.82 -4 -3 -34 -15.64 13.43 6 -4 -34 11.88 9.31 5 -4 -34 2.30 7.73 5 -4 -34 10.28 7.49 4 -4 -34 -0.13 6.83 4 -4 -34 0.33 7.16 3 -4 -34 8.53 7.61 2 -4 -34 6.52 10.20 1 -4 -34 6.91 10.40 0 -4 -34 -6.61 9.29 -1 -4 -34 -6.65 11.82 -2 -4 -34 -1.21 12.69 -3 -4 -34 -2.76 12.10 5 -5 -34 0.24 7.96 5 -5 -34 14.38 8.37 4 -5 -34 6.50 7.48 4 -5 -34 3.31 6.65 3 -5 -34 11.05 8.59 2 -5 -34 8.54 9.35 1 -5 -34 0.36 9.37 0 -5 -34 -3.04 9.48 -1 -5 -34 -4.39 12.31 -2 -5 -34 -0.67 11.96 -3 -5 -34 -2.16 12.35 5 -6 -34 -3.72 6.07 4 -6 -34 7.48 7.33 3 -6 -34 6.61 9.32 2 -6 -34 4.30 9.95 1 -6 -34 2.02 10.51 0 -6 -34 1.94 11.33 -1 -6 -34 -4.32 10.67 -2 -6 -34 2.88 14.49 3 -7 -34 5.89 8.63 2 -7 -34 2.13 10.20 1 -7 -34 5.44 11.54 0 -7 -34 -0.86 11.98 -1 -7 -34 -4.18 11.04 2 -8 -34 -2.30 9.59 1 -8 -34 3.99 11.05 0 -8 -34 -0.86 12.09 2 7 -35 13.91 8.80 1 7 -35 18.33 9.02 0 7 -35 6.23 8.04 -4 -6 35 -3.73 9.33 3 6 -35 6.29 8.07 2 6 -35 6.21 9.05 1 6 -35 6.03 8.94 0 6 -35 6.62 9.05 -1 6 -35 15.10 9.33 4 5 -35 8.77 8.35 -4 -5 35 -3.94 8.16 3 5 -35 6.13 8.68 2 5 -35 -4.84 7.81 1 5 -35 5.84 8.73 0 5 -35 5.53 8.58 -1 5 -35 7.47 9.06 -2 5 -35 5.17 8.41 -5 -4 35 -0.93 7.96 4 4 -35 7.23 10.28 -4 -4 35 5.10 8.26 3 4 -35 13.75 11.07 2 4 -35 6.93 9.31 1 4 -35 1.93 8.43 0 4 -35 3.48 7.61 -1 4 -35 3.73 8.40 -2 4 -35 11.27 10.93 -3 4 -35 12.38 10.65 5 3 -35 10.31 9.69 -5 -3 35 0.34 7.34 4 3 -35 13.59 11.14 -4 -3 35 2.81 8.06 3 3 -35 0.43 8.34 2 3 -35 1.40 8.48 1 3 -35 10.53 9.95 0 3 -35 -1.02 7.95 -1 3 -35 6.38 9.21 -2 3 -35 11.74 11.25 -3 3 -35 5.59 10.55 5 2 -35 8.37 9.19 -5 -2 35 7.73 6.31 4 2 -35 4.06 9.02 -4 -2 35 9.11 7.32 3 2 -35 -2.65 9.19 2 2 -35 8.90 10.74 1 2 -35 -2.10 9.17 0 2 -35 2.37 9.31 -1 2 -35 0.39 9.26 -2 2 -35 17.05 11.98 -3 2 -35 1.15 10.83 5 1 -35 8.15 9.03 -5 -1 35 21.21 6.90 4 1 -35 10.50 10.20 3 1 -35 6.67 10.27 2 1 -35 11.57 9.47 1 1 -35 11.65 10.21 0 1 -35 6.98 10.99 -1 1 -35 12.60 12.14 -2 1 -35 11.17 10.28 -3 1 -35 4.17 10.50 6 0 -35 10.27 7.75 -6 0 35 22.26 7.70 5 0 -35 7.02 7.86 -5 0 35 23.82 6.43 4 0 -35 9.61 9.69 3 0 -35 0.76 9.33 2 0 -35 15.64 9.83 1 0 -35 0.62 9.22 0 0 -35 6.41 11.34 -1 0 -35 6.46 10.74 -2 0 -35 12.49 13.55 -3 0 -35 -0.64 11.91 6 -1 -35 6.90 7.32 -6 1 35 20.14 7.77 5 -1 -35 4.15 7.95 -5 1 35 31.56 7.04 4 -1 -35 7.61 8.23 3 -1 -35 9.24 9.02 2 -1 -35 1.65 9.76 1 -1 -35 -1.22 8.96 0 -1 -35 -5.24 10.42 -1 -1 -35 9.10 11.13 -2 -1 -35 0.13 12.49 -3 -1 -35 5.39 13.54 6 -2 -35 18.89 8.79 6 -2 -35 2.19 11.80 5 -2 -35 -7.58 7.25 5 -2 -35 5.13 7.42 4 -2 -35 7.57 7.61 3 -2 -35 11.56 9.23 2 -2 -35 15.66 10.70 1 -2 -35 -1.13 10.84 0 -2 -35 -3.15 11.48 -1 -2 -35 -4.10 12.14 -2 -2 -35 -7.30 10.82 -3 -2 -35 -2.01 11.75 6 -3 -35 6.87 7.80 5 -3 -35 3.87 8.18 5 -3 -35 6.28 7.85 4 -3 -35 4.66 6.76 3 -3 -35 10.88 9.09 2 -3 -35 3.47 9.71 1 -3 -35 6.89 10.19 0 -3 -35 0.81 12.00 -1 -3 -35 9.88 11.87 -2 -3 -35 -10.13 12.45 -3 -3 -35 8.51 15.37 5 -4 -35 0.02 7.54 5 -4 -35 14.44 7.86 4 -4 -35 6.49 6.95 3 -4 -35 5.35 8.05 2 -4 -35 10.48 11.13 1 -4 -35 7.29 10.25 0 -4 -35 -0.92 10.33 -1 -4 -35 13.53 12.42 -2 -4 -35 6.76 14.24 -3 -4 -35 5.07 15.47 5 -5 -35 2.54 7.43 5 -5 -35 5.77 6.50 4 -5 -35 3.59 7.41 3 -5 -35 3.92 7.03 2 -5 -35 2.21 8.96 1 -5 -35 1.47 10.65 0 -5 -35 2.90 12.05 -1 -5 -35 0.06 10.69 -2 -5 -35 -9.15 13.23 4 -6 -35 11.41 8.57 3 -6 -35 11.61 9.94 2 -6 -35 1.49 10.29 1 -6 -35 -1.75 10.33 0 -6 -35 0.87 10.51 -1 -6 -35 -2.80 12.65 3 -7 -35 16.89 10.55 2 -7 -35 15.47 11.11 1 -7 -35 7.04 12.03 0 -7 -35 7.64 12.61 3 6 -36 23.59 10.77 2 6 -36 39.30 13.14 1 6 -36 17.04 10.03 0 6 -36 36.05 11.66 4 5 -36 16.21 9.55 3 5 -36 23.40 11.88 2 5 -36 10.04 9.85 1 5 -36 35.68 12.63 0 5 -36 24.48 11.36 -1 5 -36 21.07 9.87 4 4 -36 14.25 11.04 3 4 -36 5.96 10.00 2 4 -36 5.99 8.93 1 4 -36 8.90 10.38 0 4 -36 13.26 10.45 -1 4 -36 17.13 10.52 -2 4 -36 25.03 11.89 5 3 -36 29.62 12.47 -5 -3 36 15.16 9.82 4 3 -36 11.02 11.48 3 3 -36 15.54 10.88 2 3 -36 12.92 10.90 1 3 -36 22.94 11.88 0 3 -36 16.25 11.19 -1 3 -36 28.14 12.53 -2 3 -36 15.45 11.36 5 2 -36 14.00 9.48 -5 -2 36 13.92 7.59 4 2 -36 18.94 11.64 3 2 -36 7.26 9.54 2 2 -36 21.92 11.55 1 2 -36 -3.52 8.25 0 2 -36 33.63 12.74 -1 2 -36 8.67 10.25 -2 2 -36 29.85 13.97 -3 2 -36 9.77 11.50 5 1 -36 51.10 14.03 -5 -1 36 73.58 12.70 4 1 -36 5.84 10.35 3 1 -36 4.74 9.25 2 1 -36 17.11 11.07 1 1 -36 29.96 12.36 0 1 -36 3.80 11.01 -1 1 -36 -5.80 11.54 -2 1 -36 -5.00 9.70 -3 1 -36 16.35 13.29 5 0 -36 0.75 7.26 -5 0 36 34.40 7.70 4 0 -36 47.96 12.35 3 0 -36 3.99 9.01 2 0 -36 61.82 14.66 1 0 -36 2.65 9.66 0 0 -36 36.36 14.79 -1 0 -36 0.49 11.74 -2 0 -36 18.66 12.88 -3 0 -36 -6.61 10.66 5 -1 -36 31.22 10.93 -5 1 36 70.06 12.16 4 -1 -36 7.12 9.18 3 -1 -36 20.50 11.08 2 -1 -36 9.76 10.20 1 -1 -36 36.38 13.60 0 -1 -36 12.44 12.61 -1 -1 -36 3.73 12.65 -2 -1 -36 1.91 11.37 -3 -1 -36 20.02 13.14 5 -2 -36 -2.37 7.86 5 -2 -36 5.39 7.97 4 -2 -36 26.50 10.50 3 -2 -36 6.76 8.57 2 -2 -36 33.50 13.02 1 -2 -36 -1.89 10.92 0 -2 -36 28.71 13.92 -1 -2 -36 3.33 12.95 -2 -2 -36 28.14 16.08 -3 -2 -36 3.52 14.69 5 -3 -36 17.35 8.07 5 -3 -36 7.32 7.71 4 -3 -36 15.38 9.11 3 -3 -36 10.68 9.00 2 -3 -36 16.96 11.73 1 -3 -36 33.66 13.53 0 -3 -36 4.58 12.39 -1 -3 -36 22.64 15.16 -2 -3 -36 0.97 12.45 5 -4 -36 11.60 8.08 4 -4 -36 6.28 7.48 3 -4 -36 -0.47 7.02 2 -4 -36 1.64 10.92 1 -4 -36 8.65 10.75 0 -4 -36 0.68 12.14 -1 -4 -36 13.27 14.23 -2 -4 -36 4.79 12.40 4 -5 -36 13.80 7.93 3 -5 -36 1.83 8.36 2 -5 -36 9.61 10.80 1 -5 -36 31.09 14.29 0 -5 -36 16.97 13.90 -1 -5 -36 17.76 14.56 3 -6 -36 9.87 8.83 2 -6 -36 43.39 14.62 1 -6 -36 13.25 11.42 0 -6 -36 12.27 14.28 3 5 -37 9.12 10.52 2 5 -37 11.51 9.45 1 5 -37 16.70 10.13 0 5 -37 20.05 10.40 4 4 -37 13.44 11.26 3 4 -37 2.04 8.73 2 4 -37 6.63 9.75 1 4 -37 6.31 9.07 0 4 -37 2.37 8.75 -1 4 -37 13.38 10.13 4 3 -37 18.50 12.30 3 3 -37 19.37 11.65 2 3 -37 -1.37 9.80 1 3 -37 11.49 10.96 0 3 -37 8.02 10.10 -1 3 -37 21.97 11.91 4 2 -37 12.22 11.84 3 2 -37 -1.15 9.37 2 2 -37 3.86 10.56 1 2 -37 16.19 10.61 0 2 -37 -3.37 10.49 -1 2 -37 12.21 10.77 -2 2 -37 7.25 11.56 5 1 -37 26.46 12.07 -5 -1 37 21.32 7.43 4 1 -37 6.62 9.64 3 1 -37 86.90 16.48 2 1 -37 -0.25 10.15 1 1 -37 11.42 11.50 0 1 -37 12.58 12.04 -1 1 -37 6.37 12.21 -2 1 -37 -5.29 11.07 5 0 -37 24.49 10.31 -5 0 37 19.98 6.36 4 0 -37 2.75 8.89 3 0 -37 2.89 10.71 2 0 -37 6.67 10.55 1 0 -37 -3.25 10.66 0 0 -37 8.39 12.09 -1 0 -37 13.08 13.08 -2 0 -37 0.81 11.05 5 -1 -37 14.58 8.71 4 -1 -37 6.94 8.37 3 -1 -37 0.70 8.09 2 -1 -37 10.18 10.16 1 -1 -37 5.04 10.59 0 -1 -37 1.46 11.89 -1 -1 -37 -8.47 11.51 -2 -1 -37 -3.02 12.75 4 -2 -37 12.90 9.10 3 -2 -37 1.50 7.88 2 -2 -37 11.44 11.12 1 -2 -37 1.17 11.61 0 -2 -37 12.62 12.00 -1 -2 -37 2.40 11.49 -2 -2 -37 8.81 14.11 4 -3 -37 7.23 7.40 3 -3 -37 3.36 7.23 2 -3 -37 3.33 10.70 1 -3 -37 9.43 12.01 0 -3 -37 14.76 13.25 -1 -3 -37 -1.34 12.66 4 -4 -37 5.45 7.12 3 -4 -37 12.03 8.28 2 -4 -37 5.96 11.06 1 -4 -37 12.57 12.51 0 -4 -37 13.40 13.30 -1 -4 -37 3.07 13.17 3 -5 -37 5.61 8.15 2 -5 -37 20.70 12.16 1 -5 -37 15.16 12.91 0 -5 -37 -1.00 10.82 2 4 -38 4.81 9.68 1 4 -38 14.72 11.17 3 3 -38 10.68 9.91 2 3 -38 19.17 11.81 1 3 -38 7.50 9.66 0 3 -38 1.93 9.17 4 2 -38 7.45 10.10 3 2 -38 21.02 11.76 2 2 -38 5.17 9.84 1 2 -38 5.08 10.29 0 2 -38 15.66 12.08 -1 2 -38 14.52 11.42 4 1 -38 17.01 10.43 3 1 -38 6.67 9.71 2 1 -38 12.40 10.56 1 1 -38 17.52 12.26 0 1 -38 15.90 12.38 -1 1 -38 10.58 12.70 4 0 -38 12.77 10.42 3 0 -38 7.89 10.37 2 0 -38 7.48 10.28 1 0 -38 7.69 11.51 0 0 -38 14.79 12.86 -1 0 -38 5.72 12.73 4 -1 -38 7.66 9.23 3 -1 -38 18.34 11.12 2 -1 -38 8.96 10.96 1 -1 -38 4.22 10.29 0 -1 -38 -1.12 12.38 -1 -1 -38 17.38 13.96 3 -2 -38 18.21 10.39 2 -2 -38 17.56 11.11 1 -2 -38 13.75 12.78 0 -2 -38 10.58 12.06 -1 -2 -38 2.16 13.30 3 -3 -38 7.27 8.83 2 -3 -38 1.66 8.68 1 -3 -38 10.42 12.96 0 -3 -38 20.81 12.81 2 -4 -38 -0.16 10.54 1 -4 -38 20.87 14.00 2 1 -39 5.22 11.43 1 1 -39 42.56 14.34 2 0 -39 12.61 11.10 1 0 -39 11.02 12.52 2 -1 -39 5.70 10.86 1 -1 -39 23.04 13.43 0 0 0 0.00 0.00 _exptl_absorpt_process_details 'SADABS 2014/5' _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6394 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71067 8.851 12.708 30.144 89.983 97.282 90.087 ) _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' ; _shelx_hkl_checksum 17908 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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 0.500000 0.000000 1.000000 0.0257(2) Uani 1 4 d S T P . . O1 O 0.2771(3) 0.000000 0.9847(3) 0.0339(6) Uani 1 2 d S T P A . N1 N 0.4916(16) 0.0786(11) 0.8262(13) 0.028(4) Uani 0.25 1 d G U P A -1 C3 C 0.5885(14) 0.0511(10) 0.7327(15) 0.036(3) Uani 0.25 1 d G U P A -1 H3 H 0.646159 -0.010390 0.744314 0.044 Uiso 0.25 1 calc R U P A -1 C4 C 0.5992(13) 0.1155(12) 0.6219(14) 0.030(3) Uani 0.25 1 d G U P A -1 H4 H 0.663965 0.097129 0.559302 0.036 Uiso 0.25 1 calc R U P A -1 C5 C 0.5130(15) 0.2075(11) 0.6045(13) 0.035(3) Uani 0.25 1 d DG U P A -1 C6 C 0.4161(16) 0.2350(10) 0.6980(15) 0.033(3) Uani 0.25 1 d G U P A -1 H6 H 0.358418 0.296500 0.686419 0.040 Uiso 0.25 1 calc R U P A -1 C7 C 0.4054(17) 0.1706(12) 0.8089(14) 0.023(3) Uani 0.25 1 d G U P A -1 H7 H 0.340610 0.188982 0.871434 0.028 Uiso 0.25 1 calc R U P A -1 N3 N 0.546(2) 0.6107(15) 0.492(2) 0.032(3) Uani 0.25 1 d D U P A -1 N4 N 0.5101(16) 0.9141(12) 0.1690(13) 0.026(4) Uani 0.25 1 d G U P A -1 C16 C 0.4446(14) 0.9508(10) 0.2794(15) 0.026(3) Uani 0.25 1 d G U P A -1 H16 H 0.400755 1.017604 0.277193 0.032 Uiso 0.25 1 calc R U P A -1 C15 C 0.4447(13) 0.8876(12) 0.3929(13) 0.028(3) Uani 0.25 1 d DG U P A -1 H15 H 0.400878 0.912172 0.466752 0.034 Uiso 0.25 1 calc R U P A -1 C14 C 0.5102(15) 0.7877(11) 0.3962(12) 0.037(3) Uani 0.25 1 d DG U P A -1 C18 C 0.5757(18) 0.7510(10) 0.2858(15) 0.041(4) Uani 0.25 1 d DG U P A -1 H18 H 0.619495 0.684175 0.287966 0.049 Uiso 0.25 1 calc R U P A -1 C17 C 0.5756(19) 0.8142(13) 0.1722(13) 0.034(4) Uani 0.25 1 d G U P A -1 H17 H 0.619374 0.789606 0.098405 0.041 Uiso 0.25 1 calc R U P A -1 C9 C 0.461(2) 0.4456(16) 0.379(2) 0.038(4) Uani 0.25 1 d D U P A -1 H9A H 0.377616 0.411667 0.322121 0.045 Uiso 0.25 1 calc R U P A -1 H9B H 0.549962 0.445840 0.330622 0.045 Uiso 0.25 1 calc R U P A -1 C10 C 0.417(2) 0.5589(16) 0.411(3) 0.032(4) Uani 0.25 1 d D U P A -1 H10A H 0.389776 0.597953 0.328151 0.038 Uiso 0.25 1 calc R U P A -1 H10B H 0.329372 0.558073 0.460361 0.038 Uiso 0.25 1 calc R U P A -1 C11 C 0.623(2) 0.4399(17) 0.589(3) 0.038(4) Uani 0.25 1 d D U P A -1 H11A H 0.712054 0.439717 0.540577 0.045 Uiso 0.25 1 calc R U P A -1 H11B H 0.649071 0.401085 0.672072 0.045 Uiso 0.25 1 calc R U P A -1 C12 C 0.582(3) 0.5531(17) 0.620(2) 0.032(4) Uani 0.25 1 d D U P A -1 H12A H 0.494681 0.553757 0.669939 0.039 Uiso 0.25 1 calc R U P A -1 H12B H 0.667166 0.586609 0.675176 0.039 Uiso 0.25 1 calc R U P A -1 C13 C 0.511(3) 0.7205(15) 0.5213(16) 0.040(4) Uani 0.25 1 d D U P A -1 H13A H 0.586930 0.747369 0.591709 0.048 Uiso 0.25 1 calc R U P A -1 H13B H 0.412023 0.724378 0.553251 0.048 Uiso 0.25 1 calc R U P A -1 N2 N 0.495(3) 0.3881(15) 0.507(3) 0.035(3) Uani 0.25 1 d D U P A -1 C8 C 0.534(2) 0.2773(15) 0.486(2) 0.043(4) Uani 0.25 1 d D U P A -1 H8A H 0.639553 0.273189 0.468653 0.051 Uiso 0.25 1 calc R U P A -1 H8B H 0.470569 0.250941 0.406618 0.051 Uiso 0.25 1 calc R U P A -1 O1W O 0.4993(5) -0.1688(4) 0.8493(5) 0.0473(12) Uani 0.5 1 d . . P B -2 H1WA H 0.553104 -0.221419 0.878899 0.071 Uiso 0.5 1 d R U P B -2 H1WB H 0.410584 -0.182319 0.869329 0.071 Uiso 0.5 1 d R U P B -2 O2 O 0.2168(4) -0.1660(3) 0.9431(5) 0.0447(11) Uani 0.5 1 d . . P A -2 C1 C 0.1864(6) -0.0727(4) 0.9700(5) 0.0293(11) Uani 0.5 1 d . . P A -2 C2 C 0.0202(13) -0.0453(4) 0.9834(11) 0.031(2) Uani 0.5 1 d . . P A -2 H2 H -0.043(8) -0.087(5) 0.988(8) 0.037 Uiso 0.5 1 d . U P C -2 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 0.0115(3) 0.0275(4) 0.0389(4) 0.000 0.0059(2) 0.000 O1 0.0227(13) 0.0250(14) 0.0539(17) 0.000 0.0044(12) 0.000 N1 0.029(5) 0.018(5) 0.037(6) 0.003(4) 0.006(4) -0.004(4) C3 0.036(6) 0.029(5) 0.044(6) 0.000(4) 0.004(5) -0.009(5) C4 0.025(6) 0.027(5) 0.036(6) 0.001(4) 0.001(5) -0.004(5) C5 0.045(5) 0.027(6) 0.036(6) 0.002(5) 0.010(5) -0.006(5) C6 0.043(5) 0.018(5) 0.039(5) 0.003(4) 0.007(5) 0.004(4) C7 0.024(4) 0.020(4) 0.024(4) -0.003(3) 0.003(3) 0.000(3) N3 0.031(7) 0.040(5) 0.025(5) 0.012(4) 0.005(5) 0.000(5) N4 0.026(4) 0.026(4) 0.028(4) 0.001(3) 0.005(3) 0.002(3) C16 0.023(4) 0.026(4) 0.030(4) 0.001(3) 0.004(3) 0.004(3) C15 0.021(6) 0.032(5) 0.032(5) -0.002(4) 0.004(4) -0.008(5) C14 0.044(6) 0.034(6) 0.031(6) 0.007(5) 0.000(5) 0.001(5) C18 0.047(6) 0.039(7) 0.036(6) 0.002(5) -0.002(5) 0.002(6) C17 0.023(6) 0.035(7) 0.042(7) 0.005(5) -0.002(5) 0.006(5) C9 0.033(9) 0.042(5) 0.038(6) 0.013(5) 0.006(7) -0.004(6) C10 0.027(8) 0.039(5) 0.031(6) 0.018(5) 0.009(6) 0.005(6) C11 0.027(8) 0.048(6) 0.039(6) 0.022(5) 0.008(7) -0.001(6) C12 0.022(9) 0.049(6) 0.027(6) 0.016(5) 0.008(6) -0.003(6) C13 0.042(8) 0.045(6) 0.035(7) 0.013(5) 0.008(6) 0.000(7) N2 0.031(8) 0.036(5) 0.038(5) 0.016(6) 0.006(6) 0.000(7) C8 0.043(7) 0.039(6) 0.049(7) 0.013(6) 0.016(6) -0.002(6) O1W 0.048(3) 0.035(3) 0.061(3) 0.009(2) 0.017(2) -0.003(2) O2 0.029(2) 0.030(2) 0.077(3) -0.002(2) 0.013(2) 0.0010(16) C1 0.021(2) 0.031(3) 0.036(3) 0.014(2) 0.007(2) 0.004(2) C2 0.032(6) 0.037(3) 0.026(6) 0.007(2) 0.010(3) 0.004(3) 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 O1 Cu1 O1 180.0 . 5_657 ? O1 Cu1 N1 90.4(4) . . ? O1 Cu1 N1 89.6(4) 5_657 . ? C1 O1 Cu1 130.5(3) . . ? C3 N1 Cu1 120.2(8) . . ? C3 N1 C7 120.0 . . ? C7 N1 Cu1 119.1(8) . . ? N1 C3 H3 120.0 . . ? C4 C3 N1 120.0 . . ? C4 C3 H3 120.0 . . ? C3 C4 H4 120.0 . . ? C5 C4 C3 120.0 . . ? C5 C4 H4 120.0 . . ? C4 C5 C6 120.0 . . ? C4 C5 C8 117.9(10) . . ? C6 C5 C8 122.0(9) . . ? C5 C6 H6 120.0 . . ? C5 C6 C7 120.0 . . ? C7 C6 H6 120.0 . . ? N1 C7 H7 120.0 . . ? C6 C7 N1 120.0 . . ? C6 C7 H7 120.0 . . ? C10 N3 C12 109.1(10) . . ? C13 N3 C10 111.6(11) . . ? C13 N3 C12 109.0(11) . . ? C16 N4 C17 120.0 . . ? N4 C16 H16 120.0 . . ? C15 C16 N4 120.0 . . ? C15 C16 H16 120.0 . . ? C16 C15 H15 120.0 . . ? C14 C15 C16 120.0 . . ? C14 C15 H15 120.0 . . ? C15 C14 C18 120.0 . . ? C15 C14 C13 119.3(7) . . ? C18 C14 C13 120.7(7) . . ? C14 C18 H18 120.0 . . ? C17 C18 C14 120.0 . . ? C17 C18 H18 120.0 . . ? N4 C17 H17 120.0 . . ? C18 C17 N4 120.0 . . ? C18 C17 H17 120.0 . . ? H9A C9 H9B 108.4 . . ? C10 C9 H9A 110.1 . . ? C10 C9 H9B 110.1 . . ? N2 C9 H9A 110.1 . . ? N2 C9 H9B 110.1 . . ? N2 C9 C10 107.9(10) . . ? N3 C10 C9 109.7(11) . . ? N3 C10 H10A 109.7 . . ? N3 C10 H10B 109.7 . . ? C9 C10 H10A 109.7 . . ? C9 C10 H10B 109.7 . . ? H10A C10 H10B 108.2 . . ? H11A C11 H11B 108.1 . . ? C12 C11 H11A 109.6 . . ? C12 C11 H11B 109.6 . . ? N2 C11 H11A 109.6 . . ? N2 C11 H11B 109.6 . . ? N2 C11 C12 110.5(10) . . ? N3 C12 C11 108.5(10) . . ? N3 C12 H12A 110.0 . . ? N3 C12 H12B 110.0 . . ? C11 C12 H12A 110.0 . . ? C11 C12 H12B 110.0 . . ? H12A C12 H12B 108.4 . . ? N3 C13 C14 110.5(12) . . ? N3 C13 H13A 109.6 . . ? N3 C13 H13B 109.6 . . ? C14 C13 H13A 109.6 . . ? C14 C13 H13B 109.6 . . ? H13A C13 H13B 108.1 . . ? C11 N2 C9 108.9(12) . . ? C8 N2 C9 112.1(13) . . ? C8 N2 C11 109.2(13) . . ? C5 C8 H8A 108.9 . . ? C5 C8 H8B 108.9 . . ? N2 C8 C5 113.2(14) . . ? N2 C8 H8A 108.9 . . ? N2 C8 H8B 108.9 . . ? H8A C8 H8B 107.7 . . ? H1WA O1W H1WB 104.5 . . ? O1 C1 O2 125.9(5) . . ? O1 C1 C2 116.2(5) . . ? O2 C1 C2 117.9(5) . . ? C1 C2 H2 124(5) . . ? C2 C2 C1 122.5(13) 5_557 . ? C2 C2 H2 112(5) 5_557 . ? 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 O1 1.955(3) . ? Cu1 O1 1.955(3) 5_657 ? Cu1 N1 1.997(12) . ? O1 C1 1.216(6) . ? N1 C3 1.3900 . ? N1 C7 1.3900 . ? C3 H3 0.9300 . ? C3 C4 1.3900 . ? C4 H4 0.9300 . ? C4 C5 1.3900 . ? C5 C6 1.3900 . ? C5 C8 1.512(10) . ? C6 H6 0.9300 . ? C6 C7 1.3900 . ? C7 H7 0.9300 . ? N3 C10 1.465(10) . ? N3 C12 1.475(10) . ? N3 C13 1.463(9) . ? N4 C16 1.3900 . ? N4 C17 1.3900 . ? C16 H16 0.9300 . ? C16 C15 1.3900 . ? C15 H15 0.9300 . ? C15 C14 1.3900 . ? C14 C18 1.3900 . ? C14 C13 1.513(9) . ? C18 H18 0.9300 . ? C18 C17 1.3900 . ? C17 H17 0.9300 . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C9 C10 1.534(9) . ? C9 N2 1.471(10) . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 C12 1.522(9) . ? C11 N2 1.467(10) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? N2 C8 1.466(10) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? O1W H1WA 0.8501 . ? O1W H1WB 0.8502 . ? O2 C1 1.249(7) . ? C1 C2 1.530(10) . ? C2 C2 1.260(11) 5_557 ? C2 H2 0.77(7) . ? 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 O1W H1WB O2 0.85 1.96 2.774(6) 160.5 . 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 Cu1 O1 C1 O2 -10.2(8) . . . . ? Cu1 O1 C1 C2 171.0(5) . . . . ? Cu1 N1 C3 C4 -170.1(9) . . . . ? Cu1 N1 C7 C6 170.3(9) . . . . ? O1 C1 C2 C2 -4.6(18) . . . 5_557 ? N1 C3 C4 C5 0.0 . . . . ? C3 N1 C7 C6 0.0 . . . . ? C3 C4 C5 C6 0.0 . . . . ? C3 C4 C5 C8 177.3(12) . . . . ? C4 C5 C6 C7 0.0 . . . . ? C4 C5 C8 N2 -154.7(12) . . . . ? C5 C6 C7 N1 0.0 . . . . ? C6 C5 C8 N2 22.5(18) . . . . ? C7 N1 C3 C4 0.0 . . . . ? N4 C16 C15 C14 0.0 . . . . ? C16 N4 C17 C18 0.0 . . . . ? C16 C15 C14 C18 0.0 . . . . ? C16 C15 C14 C13 179.2(6) . . . . ? C15 C14 C18 C17 0.0 . . . . ? C15 C14 C13 N3 164.7(12) . . . . ? C14 C18 C17 N4 0.0 . . . . ? C18 C14 C13 N3 -16.1(14) . . . . ? C17 N4 C16 C15 0.0 . . . . ? C9 N2 C8 C5 -158.8(16) . . . . ? C10 N3 C12 C11 59.8(19) . . . . ? C10 N3 C13 C14 -72.8(16) . . . . ? C10 C9 N2 C11 -60.8(17) . . . . ? C10 C9 N2 C8 178.2(15) . . . . ? C11 N2 C8 C5 80.4(19) . . . . ? C12 N3 C10 C9 -61.7(19) . . . . ? C12 N3 C13 C14 166.6(11) . . . . ? C12 C11 N2 C9 61.3(19) . . . . ? C12 C11 N2 C8 -176.0(14) . . . . ? C13 N3 C10 C9 177.8(13) . . . . ? C13 N3 C12 C11 -178.1(14) . . . . ? C13 C14 C18 C17 -179.2(7) . . . . ? N2 C9 C10 N3 61.8(16) . . . . ? N2 C11 C12 N3 -60.1(16) . . . . ? C8 C5 C6 C7 -177.2(13) . . . . ? O2 C1 C2 C2 176.6(12) . . . 5_557 ? _cod_database_fobs_code 2312357