#------------------------------------------------------------------------------ #$Date: 2023-11-16 04:57:03 +0200 (Thu, 16 Nov 2023) $ #$Revision: 287639 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/31/23/2312356.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_2312356 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 ' [Zn (C8 H4 O5) (C16 H20 N4) (H2 O)]' _chemical_formula_moiety 'C24 H26 N4 O6 Zn' _chemical_formula_sum 'C24 H26 N4 O6 Zn' _chemical_formula_weight 531.86 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2022-11-04 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _cell_angle_alpha 96.183(2) _cell_angle_beta 90.257(2) _cell_angle_gamma 115.326(2) _cell_formula_units_Z 2 _cell_length_a 9.6423(11) _cell_length_b 10.3812(13) _cell_length_c 12.9847(15) _cell_measurement_reflns_used 4125 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.66 _cell_measurement_theta_min 2.34 _cell_volume 1166.1(2) _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 2013/2 (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.990 _diffrn_measured_fraction_theta_max 0.936 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0154 _diffrn_reflns_av_unetI/netI 0.0284 _diffrn_reflns_Laue_measured_fraction_full 0.990 _diffrn_reflns_Laue_measured_fraction_max 0.936 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 7092 _diffrn_reflns_point_group_measured_fraction_full 0.990 _diffrn_reflns_point_group_measured_fraction_max 0.936 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.674 _diffrn_reflns_theta_min 2.750 _diffrn_source_current 30.0 _diffrn_source_power 1.5 _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 1.102 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.6555 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ; SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0646 before and 0.0224 after correction. The Ratio of minimum to maximum transmission is 0.8792. The \l/2 correction factor is 0.00150. ; _exptl_crystal_colour 'light yellow' _exptl_crystal_density_diffrn 1.515 _exptl_crystal_description block _exptl_crystal_F_000 552 _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.11 _refine_diff_density_max 0.307 _refine_diff_density_min -0.298 _refine_diff_density_rms 0.053 _refine_ls_extinction_coef 0.0111(11) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.054 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 317 _refine_ls_number_reflns 5105 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.054 _refine_ls_R_factor_all 0.0334 _refine_ls_R_factor_gt 0.0281 _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^)+(0.0402P)^2^+0.2235P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0714 _refine_ls_wR_factor_ref 0.0735 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4520 _reflns_number_total 5105 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file aw5080sup1.cif _cod_data_source_block 3 _cod_database_code 2312356 _shelxl_version_number 2013-2 _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 0.888 _shelx_estimated_absorpt_t_min 0.870 _olex2_refinement_description ; 1.a Riding coordinates: O1W(H1WA,H1WB), O5(H5) 1.b Secondary CH2 refined with riding coordinates: C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A, H18B), C19(H19A,H19B) 1.c Aromatic/amide H refined with riding coordinates: C3(H3), C5(H5A), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C20(H20), C21(H21), C23(H23), C24(H24) ; _shelx_res_file ; TITL ww_a.res in P-1 New: P-1 CELL 0.71073 9.6423 10.3812 12.9847 96.183 90.257 115.326 ZERR 2 0.0011 0.0013 0.0015 0.002 0.002 0.002 LATT 1 SFAC C H N O Zn UNIT 48 52 8 12 2 L.S. 5 PLAN 5 SIZE 0.11 0.12 0.13 CONF BOND $H fmap 2 acta MORE -1 OMIT 0 1 0 REM REM REM WGHT 0.040200 0.223500 EXTI 0.011058 FVAR 0.70908 ZN1 5 0.271829 0.059317 0.623075 11.00000 0.01954 0.03724 = 0.01978 0.01178 0.00411 0.01775 O1 4 0.434911 0.079006 0.720336 11.00000 0.01991 0.05834 = 0.02749 0.01490 0.00251 0.02285 O1W 4 0.198057 -0.134795 0.541822 11.00000 0.03561 0.03845 = 0.02371 0.01310 0.00911 0.02154 AFIX 3 H1WA 2 0.249647 -0.138025 0.495572 11.00000 -1.50000 H1WB 2 0.184287 -0.203375 0.576422 11.00000 -1.50000 AFIX 0 O2 4 0.601986 0.120070 0.599227 11.00000 0.04668 0.08968 = 0.02499 0.02723 0.01263 0.04992 O3 4 1.086008 0.065636 0.675480 11.00000 0.02589 0.05701 = 0.02538 0.01538 0.01023 0.02659 O4 4 1.110208 -0.016148 0.821899 11.00000 0.04015 0.09512 = 0.03846 0.02832 0.00900 0.05079 O5 4 0.695296 0.035692 1.035383 11.00000 0.04067 0.11248 = 0.01907 0.02493 0.01127 0.04961 AFIX 3 H5 2 0.764106 0.031632 1.070263 11.00000 -1.50000 AFIX 0 N1 3 0.306635 0.193141 0.510991 11.00000 0.02666 0.03223 = 0.01967 0.00869 0.00048 0.01598 N2 3 0.283380 0.451585 0.205174 11.00000 0.04725 0.03454 = 0.02915 0.01398 -0.00368 0.01941 N3 3 0.262621 0.443539 -0.016446 11.00000 0.06076 0.03207 = 0.02933 0.01103 -0.00835 0.01881 N4 3 0.181267 0.669042 -0.333028 11.00000 0.05603 0.04585 = 0.03288 0.01937 0.00749 0.02848 C1 1 0.563028 0.090828 0.686862 11.00000 0.02097 0.03114 = 0.01965 0.00636 0.00083 0.01525 C2 1 0.668257 0.067640 0.761417 11.00000 0.01587 0.02418 = 0.01984 0.00727 0.00014 0.00921 C3 1 0.634009 0.059158 0.864925 11.00000 0.01825 0.04311 = 0.02193 0.01087 0.00543 0.01763 AFIX 43 H3 2 0.546260 0.066755 0.887835 11.00000 -1.20000 AFIX 0 C4 1 0.731562 0.039239 0.934230 11.00000 0.02311 0.04402 = 0.01783 0.01261 0.00510 0.01690 C5 1 0.860200 0.024709 0.899352 11.00000 0.01893 0.03755 = 0.02036 0.01130 0.00021 0.01457 AFIX 43 H5A 2 0.923671 0.008794 0.945466 11.00000 -1.20000 AFIX 0 C6 1 0.895031 0.033735 0.796070 11.00000 0.01594 0.02421 = 0.01974 0.00527 0.00124 0.00979 C7 1 0.799585 0.056167 0.726635 11.00000 0.01898 0.02684 = 0.01453 0.00619 0.00257 0.01141 AFIX 43 H7 2 0.823200 0.063460 0.657511 11.00000 -1.20000 AFIX 0 C8 1 1.041176 0.024879 0.763682 11.00000 0.01981 0.03234 = 0.02272 0.00381 0.00058 0.01443 C9 1 0.441520 0.262097 0.469302 11.00000 0.02930 0.04564 = 0.03048 0.01592 0.00499 0.02142 AFIX 43 H9 2 0.523140 0.241791 0.486614 11.00000 -1.20000 AFIX 0 C10 1 0.464104 0.361857 0.401829 11.00000 0.03312 0.04746 = 0.03179 0.01907 0.00707 0.01672 AFIX 43 H10 2 0.560206 0.408886 0.375572 11.00000 -1.20000 AFIX 0 C11 1 0.343863 0.392470 0.372862 11.00000 0.04347 0.03210 = 0.02144 0.00763 -0.00330 0.01748 C12 1 0.202187 0.313629 0.410568 11.00000 0.03828 0.04776 = 0.03810 0.01629 -0.00408 0.02566 AFIX 43 H12 2 0.116542 0.325240 0.389051 11.00000 -1.20000 AFIX 0 C13 1 0.187952 0.218022 0.479907 11.00000 0.02776 0.04536 = 0.03380 0.01721 0.00220 0.01850 AFIX 43 H13 2 0.092510 0.168612 0.506358 11.00000 -1.20000 AFIX 0 C14 1 0.365914 0.509173 0.306001 11.00000 0.06095 0.03515 = 0.02982 0.01169 -0.00615 0.01902 AFIX 23 H14A 2 0.330024 0.575461 0.341330 11.00000 -1.20000 H14B 2 0.474604 0.562270 0.296112 11.00000 -1.20000 AFIX 0 C15 1 0.265709 0.563839 0.155460 11.00000 0.06010 0.04320 = 0.03291 0.01645 0.00484 0.03194 AFIX 23 H15A 2 0.366153 0.639165 0.145553 11.00000 -1.20000 H15B 2 0.211072 0.605691 0.199687 11.00000 -1.20000 AFIX 0 C16 1 0.178043 0.501775 0.052210 11.00000 0.04508 0.05302 = 0.04222 0.02515 -0.00179 0.02316 AFIX 23 H16A 2 0.077730 0.426232 0.062096 11.00000 -1.20000 H16B 2 0.163119 0.575921 0.020838 11.00000 -1.20000 AFIX 0 C17 1 0.281037 0.330462 0.032640 11.00000 0.10057 0.03810 = 0.03588 0.00996 -0.01077 0.03594 AFIX 23 H17A 2 0.338677 0.291592 -0.011194 11.00000 -1.20000 H17B 2 0.180713 0.253212 0.039840 11.00000 -1.20000 AFIX 0 C18 1 0.363649 0.388171 0.137608 11.00000 0.06304 0.04447 = 0.03473 0.01400 -0.00323 0.03317 AFIX 23 H18A 2 0.371752 0.310949 0.169179 11.00000 -1.20000 H18B 2 0.466887 0.460192 0.129757 11.00000 -1.20000 AFIX 0 C19 1 0.182317 0.382966 -0.117488 11.00000 0.09021 0.03220 = 0.03452 0.01094 -0.02055 0.01095 AFIX 23 H19A 2 0.075744 0.321749 -0.106759 11.00000 -1.20000 H19B 2 0.226031 0.322273 -0.151732 11.00000 -1.20000 AFIX 0 C20 1 0.260744 0.720692 -0.242312 11.00000 0.05556 0.03247 = 0.03666 0.01322 0.00849 0.01849 AFIX 43 H20 2 0.314752 0.819717 -0.226844 11.00000 -1.20000 AFIX 0 C21 1 0.267431 0.634998 -0.169642 11.00000 0.04945 0.03389 = 0.02948 0.01029 -0.00280 0.01131 AFIX 43 H21 2 0.326522 0.676174 -0.107843 11.00000 -1.20000 AFIX 0 C22 1 0.185813 0.488259 -0.189675 11.00000 0.05033 0.03310 = 0.02788 0.01101 -0.00471 0.01305 C23 1 0.103285 0.434278 -0.284973 11.00000 0.06454 0.03481 = 0.03612 0.00760 -0.01455 0.00945 AFIX 43 H23 2 0.047466 0.335769 -0.302419 11.00000 -1.20000 AFIX 0 C24 1 0.104732 0.526747 -0.352698 11.00000 0.06388 0.05144 = 0.03022 0.01140 -0.01057 0.02171 AFIX 43 H24 2 0.049238 0.488288 -0.416049 11.00000 -1.20000 AFIX 0 HKLF 4 REM ww_a.res in P-1 New: P-1 REM R1 = 0.0281 for 4520 Fo > 4sig(Fo) and 0.0334 for all 5105 data REM 317 parameters refined using 0 restraints END WGHT 0.0396 0.2343 REM Highest difference peak 0.307, deepest hole -0.298, 1-sigma level 0.053 Q1 1 0.8809 0.0370 0.8474 11.00000 0.05 0.31 Q2 1 0.4060 0.3974 0.4045 11.00000 0.05 0.29 Q3 1 0.6225 0.0720 0.7262 11.00000 0.05 0.29 Q4 1 0.6549 0.0669 0.8133 11.00000 0.05 0.27 Q5 1 0.9567 0.0211 0.7782 11.00000 0.05 0.26 ; _shelx_res_checksum 82433 _shelx_hkl_file ; 2 0 0 7179.08 108.49 -2 0 0 8444.16 113.09 3 0 0 1.70 0.60 -3 0 0 1.80 0.80 4 0 0 194.88 4.10 -4 0 0 191.68 3.40 -4 0 0 191.48 4.60 -5 0 0 498.15 7.80 -5 0 0 519.95 9.70 -6 0 0 461.95 9.70 -7 0 0 335.77 8.50 -8 0 0 6.50 2.30 -9 0 0 86.69 5.30 -10 0 0 2.90 2.70 -10 -1 0 5.90 3.10 -9 -1 0 19.10 3.40 -8 -1 0 -1.70 2.00 -7 -1 0 159.68 5.90 -6 -1 0 85.99 4.10 -5 -1 0 681.13 12.30 -4 -1 0 4.50 0.60 -4 -1 0 3.00 1.20 4 1 0 2.80 1.00 -3 -1 0 237.18 5.10 3 1 0 240.38 4.70 -2 -1 0 2.30 0.80 2 1 0 3.90 0.70 -1 -1 0 299.87 5.00 1 1 0 301.57 4.80 0 -1 0 1208.58 16.50 -2 1 0 72.79 1.90 -2 1 0 71.49 1.90 3 -1 0 375.56 5.70 -3 1 0 365.06 6.50 -3 1 0 366.86 5.80 4 -1 0 297.87 5.10 -4 1 0 298.87 6.00 -4 1 0 292.87 5.00 -5 1 0 83.89 3.30 -5 1 0 89.89 2.40 -6 1 0 1324.97 20.80 -6 1 0 1272.47 18.60 -7 1 0 469.75 10.30 -8 1 0 13.60 2.70 -9 1 0 42.50 4.00 -10 1 0 17.50 3.50 -11 1 0 51.39 5.10 -9 -2 0 59.99 5.20 -8 -2 0 22.60 3.40 -7 -2 0 293.27 8.30 -6 -2 0 0.60 1.80 -5 -2 0 1446.46 22.90 -4 -2 0 230.18 5.80 -4 -2 0 225.38 4.10 4 2 0 227.28 5.30 -3 -2 0 1024.30 14.50 -3 -2 0 1030.50 16.10 3 2 0 1037.60 15.60 -2 -2 0 1004.00 15.20 2 2 0 999.20 14.80 -1 -2 0 1245.38 18.20 1 2 0 1308.47 18.00 0 -2 0 9542.25 126.29 0 2 0 9465.25 123.49 0 2 0 7523.65 121.79 1 -2 0 14.30 0.90 -1 2 0 15.70 0.80 -2 2 0 313.37 5.20 -2 2 0 318.67 5.30 -3 2 0 79.09 2.10 -3 2 0 79.79 2.40 -4 2 0 290.87 5.90 -4 2 0 296.27 5.30 -5 2 0 61.49 2.90 -5 2 0 62.69 2.10 -6 2 0 1619.14 23.30 -6 2 0 1645.94 25.10 -7 2 0 23.90 2.10 -7 2 0 17.00 2.30 -8 2 0 758.02 14.80 -9 2 0 55.29 4.30 -10 2 0 127.09 6.60 -11 2 0 28.40 4.30 -9 -3 0 43.40 4.90 -8 -3 0 25.90 3.90 -7 -3 0 187.08 6.90 -6 -3 0 18.70 2.80 -5 -3 0 862.01 15.60 -4 -3 0 89.99 3.90 4 3 0 87.69 3.50 -3 -3 0 420.36 6.90 -3 -3 0 426.36 8.50 3 3 0 450.65 8.20 -2 -3 0 78.79 3.00 2 3 0 76.99 2.70 1 3 0 10.70 1.10 0 -3 0 2006.90 27.90 0 3 0 2000.90 27.50 1 -3 0 236.58 4.60 -1 3 0 244.18 4.40 -1 3 0 246.68 4.10 -2 3 0 181.78 3.70 -2 3 0 180.08 3.80 -3 3 0 209.18 4.40 -3 3 0 202.08 4.20 -4 3 0 1583.64 22.60 -4 3 0 1592.14 23.20 -5 3 0 47.60 2.10 -5 3 0 46.10 2.50 -6 3 0 916.01 14.30 -6 3 0 914.31 15.40 -7 3 0 31.00 2.90 -7 3 0 28.40 2.20 -8 3 0 519.55 11.40 -9 3 0 47.30 4.10 -10 3 0 398.76 10.70 -11 3 0 1.90 2.60 -8 -4 0 40.10 4.50 -7 -4 0 80.99 5.40 -6 -4 0 26.80 3.40 -5 -4 0 647.84 13.20 -4 -4 0 26.50 2.80 -3 -4 0 61.29 3.40 3 4 0 61.69 3.10 -2 -4 0 1.10 1.40 2 4 0 0.70 1.10 -1 -4 0 583.54 10.10 1 4 0 556.94 9.60 0 -4 0 77.49 2.80 0 4 0 73.39 2.40 1 -4 0 398.26 7.20 -1 4 0 396.66 6.80 -1 4 0 387.56 6.50 2 -4 0 37.60 1.90 -2 4 0 41.70 1.80 -3 4 0 216.58 4.70 -3 4 0 226.18 4.80 -4 4 0 11.70 1.50 -4 4 0 14.00 1.40 -5 4 0 353.46 7.30 -5 4 0 351.06 6.80 -6 4 0 153.58 4.20 -6 4 0 155.38 4.90 -7 4 0 81.59 3.30 -7 4 0 72.59 3.80 -8 4 0 344.17 8.70 -8 4 0 353.76 7.50 -9 4 0 16.70 2.80 -10 4 0 184.08 7.40 -11 4 0 12.40 3.10 -12 4 0 36.70 5.90 -8 -5 0 32.70 7.20 -7 -5 0 7.20 3.10 -6 -5 0 102.59 6.00 -5 -5 0 451.85 11.00 -4 -5 0 51.69 3.90 -3 -5 0 347.97 8.30 -2 -5 0 16.70 2.30 1 5 0 75.99 3.20 0 -5 0 175.18 4.70 0 5 0 179.28 4.40 1 -5 0 937.51 14.80 -1 5 0 906.31 14.20 2 -5 0 20.90 1.90 -2 5 0 20.50 1.70 3 -5 0 190.68 4.90 -3 5 0 181.98 4.50 -4 5 0 42.90 2.30 -4 5 0 40.40 2.50 -5 5 0 198.18 5.00 -5 5 0 197.98 5.20 -6 5 0 22.80 2.30 -6 5 0 17.00 1.90 -7 5 0 213.18 6.40 -7 5 0 212.78 5.70 -8 5 0 840.22 15.70 -8 5 0 843.52 14.70 -9 5 0 9.10 2.70 -9 5 0 7.70 2.00 -10 5 0 229.08 7.90 -11 5 0 141.09 7.10 -12 5 0 55.89 5.30 -7 -6 0 21.80 4.20 -6 -6 0 66.99 5.40 -5 -6 0 4.30 2.60 -4 -6 0 67.89 5.00 -3 -6 0 -2.40 1.90 -2 -6 0 121.19 5.00 -1 -6 0 6.30 2.00 0 -6 0 170.98 5.10 1 -6 0 1001.90 16.40 2 -6 0 25.10 2.30 -2 6 0 25.80 2.00 3 -6 0 445.46 9.00 -3 6 0 450.85 8.60 4 -6 0 158.48 4.90 -4 6 0 157.68 4.60 -5 6 0 583.04 10.70 -5 6 0 564.24 10.80 -6 6 0 525.45 10.60 -6 6 0 526.55 10.30 -7 6 0 278.87 7.40 -7 6 0 277.57 6.90 -8 6 0 106.29 4.40 -8 6 0 111.99 5.20 -9 6 0 45.40 3.90 -9 6 0 47.60 3.50 -10 6 0 26.10 3.70 -11 6 0 207.98 8.00 -12 6 0 4.20 3.30 -6 -7 0 8.50 3.70 -5 -7 0 41.20 4.70 -4 -7 0 77.59 5.20 -3 -7 0 42.50 4.00 -2 -7 0 223.98 7.30 -1 -7 0 12.20 2.60 0 -7 0 613.64 12.00 1 -7 0 181.48 5.60 2 -7 0 67.59 3.60 3 -7 0 624.84 11.80 -3 7 0 603.74 11.20 4 -7 0 1.20 1.60 -4 7 0 0.10 1.50 5 -7 0 874.71 15.80 -5 7 0 873.11 15.20 -6 7 0 -1.30 1.60 -6 7 0 1.90 1.70 -7 7 0 175.68 5.90 -7 7 0 175.88 5.70 -8 7 0 413.86 9.50 -8 7 0 405.66 9.80 -9 7 0 82.39 4.80 -9 7 0 88.99 4.50 -10 7 0 11.10 2.80 -10 7 0 17.20 2.80 -11 7 0 276.37 9.40 -12 7 0 0.40 3.20 -5 -8 0 55.29 5.50 -4 -8 0 79.09 5.70 -3 -8 0 94.89 5.70 -2 -8 0 318.67 9.10 -1 -8 0 30.80 3.80 0 -8 0 352.16 8.90 1 -8 0 20.60 2.80 2 -8 0 278.87 7.50 3 -8 0 50.59 3.70 4 -8 0 415.96 9.70 -4 8 0 410.06 9.10 5 -8 0 485.75 10.90 -5 8 0 481.55 10.40 6 -8 0 625.14 13.30 -6 8 0 636.14 12.50 -7 8 0 182.38 6.10 -7 8 0 173.38 6.10 -8 8 0 6.60 2.50 -8 8 0 6.10 2.60 -9 8 0 304.97 8.60 -9 8 0 316.47 9.20 -10 8 0 0.30 2.60 -10 8 0 -2.30 2.30 -11 8 0 391.96 11.30 -11 8 0 388.66 11.90 -12 8 0 1.70 5.30 -4 -9 0 2.30 3.20 -3 -9 0 35.90 4.70 -2 -9 0 143.69 7.30 -1 -9 0 120.49 6.20 0 -9 0 247.68 8.20 1 -9 0 36.00 3.80 2 -9 0 45.90 4.00 3 -9 0 33.50 3.40 4 -9 0 94.49 5.20 5 -9 0 84.99 5.10 -5 9 0 81.29 4.50 6 -9 0 103.89 5.30 -6 9 0 106.69 5.30 7 -9 0 49.10 4.50 -7 9 0 49.60 4.10 8 -9 0 29.80 3.90 -8 9 0 43.50 3.90 -9 9 0 192.88 7.20 -9 9 0 193.98 7.30 -10 9 0 68.19 5.50 -10 9 0 57.89 4.70 -11 9 0 404.86 11.80 -11 9 0 404.56 11.10 -3 -10 0 16.20 4.60 -2 -10 0 56.79 5.60 -1 -10 0 18.70 3.80 0 -10 0 108.99 6.80 1 -10 0 46.60 4.60 2 -10 0 122.49 5.90 3 -10 0 0.40 2.70 4 -10 0 160.48 6.60 5 -10 0 89.59 5.80 6 -10 0 508.25 12.30 -6 10 0 505.05 11.60 7 -10 0 29.30 4.10 -7 10 0 26.80 3.40 8 -10 0 149.88 7.00 -8 10 0 157.08 6.60 9 -10 0 153.58 7.40 -9 10 0 160.18 7.10 10 -10 0 56.29 5.40 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13 13.30 3.60 -4 7 13 7.30 3.20 -3 7 13 2.90 2.50 -2 7 13 75.39 5.80 -1 7 13 9.30 3.30 -7 6 13 120.09 6.60 -6 6 13 98.79 6.00 -5 6 13 62.69 5.50 -4 6 13 35.50 4.00 -3 6 13 23.40 3.70 -3 6 13 15.60 3.00 -2 6 13 117.39 6.50 -1 6 13 40.60 4.30 0 6 13 103.69 6.20 1 6 13 2.70 3.00 -7 5 13 46.90 4.70 -6 5 13 24.20 4.00 -5 5 13 48.30 4.50 -4 5 13 8.70 3.20 -4 5 13 6.00 2.90 -3 5 13 88.39 5.10 -3 5 13 90.79 5.80 -2 5 13 146.09 6.70 -2 5 13 147.69 6.30 -1 5 13 68.79 5.20 0 5 13 37.20 4.40 1 5 13 1.30 2.70 2 5 13 6.20 3.50 -7 4 13 45.90 5.00 -6 4 13 5.40 2.90 -5 4 13 46.30 4.40 -4 4 13 -0.50 2.20 -4 4 13 2.00 2.70 -3 4 13 142.89 6.10 -3 4 13 140.79 6.70 -2 4 13 175.18 7.40 -2 4 13 189.08 6.90 -1 4 13 149.09 6.00 0 4 13 163.98 7.00 1 4 13 28.00 3.80 2 4 13 72.59 6.00 3 4 13 31.40 4.50 -8 3 13 49.80 5.10 -7 3 13 14.20 3.60 -6 3 13 67.99 5.20 -5 3 13 32.00 3.90 -4 3 13 54.49 4.70 -3 3 13 128.99 6.20 -2 3 13 4.40 2.50 -2 3 13 -0.20 2.40 -1 3 13 71.49 5.10 -1 3 13 66.89 4.30 0 3 13 0.70 2.50 0 3 13 0.00 2.50 1 3 13 39.40 4.30 2 3 13 7.70 2.90 3 3 13 161.18 7.20 4 3 13 25.40 4.30 -8 2 13 124.39 6.70 -7 2 13 29.40 4.30 -6 2 13 144.69 7.10 -5 2 13 39.50 4.20 -4 2 13 141.89 6.70 -3 2 13 119.89 5.80 -2 2 13 6.10 2.70 -1 2 13 45.30 3.90 -1 2 13 47.00 4.40 0 2 13 10.00 3.10 0 2 13 14.10 2.70 2 2 13 4.90 2.90 3 2 13 204.08 8.20 4 2 13 1.10 2.90 5 2 13 38.80 4.50 -7 1 13 0.50 3.10 -6 1 13 89.79 5.80 -5 1 13 6.60 2.90 -4 1 13 11.30 3.20 -3 1 13 22.50 3.30 -2 1 13 176.48 6.90 -1 1 13 112.39 5.60 0 1 13 36.70 3.70 1 1 13 51.99 4.70 1 1 13 44.90 3.90 2 1 13 8.70 3.00 3 1 13 185.58 7.70 4 1 13 9.90 3.10 5 1 13 35.40 4.20 6 1 13 7.10 3.20 -7 0 13 35.80 4.70 -6 0 13 192.68 8.00 -5 0 13 6.20 3.20 -4 0 13 17.00 3.60 -3 0 13 53.39 4.60 -2 0 13 119.89 6.20 -1 0 13 34.80 3.60 0 0 13 109.59 5.20 1 0 13 56.39 4.30 2 0 13 16.00 3.30 2 0 13 16.30 3.30 3 0 13 118.09 6.10 4 0 13 233.28 8.50 5 0 13 64.49 5.10 6 0 13 2.60 3.10 -7 -1 13 81.09 6.30 -6 -1 13 68.09 5.50 -5 -1 13 3.00 2.90 -4 -1 13 112.69 6.10 -3 -1 13 187.68 7.40 -2 -1 13 513.85 12.30 -1 -1 13 179.38 6.90 0 -1 13 329.97 9.20 1 -1 13 59.79 4.60 2 -1 13 15.30 2.70 3 -1 13 40.80 4.20 4 -1 13 324.67 9.70 5 -1 13 15.70 3.20 6 -1 13 12.50 3.20 7 -1 13 14.30 3.70 -6 -2 13 44.60 4.80 -5 -2 13 89.79 6.40 -4 -2 13 53.29 4.90 -3 -2 13 364.56 10.70 -2 -2 13 411.96 11.10 -1 -2 13 164.18 7.20 0 -2 13 56.19 4.60 1 -2 13 6.50 2.80 2 -2 13 58.49 4.60 3 -2 13 84.69 5.10 4 -2 13 237.98 8.20 5 -2 13 8.90 2.80 6 -2 13 11.80 3.10 7 -2 13 13.50 3.40 -6 -3 13 61.99 5.70 -5 -3 13 111.29 7.00 -4 -3 13 1.60 2.90 -3 -3 13 109.29 6.30 -2 -3 13 116.99 6.30 -1 -3 13 106.89 6.00 0 -3 13 19.00 3.40 1 -3 13 74.79 5.00 2 -3 13 8.70 2.90 3 -3 13 10.70 2.90 4 -3 13 587.64 13.80 5 -3 13 99.59 5.60 6 -3 13 57.59 5.00 7 -3 13 -0.60 2.70 -5 -4 13 155.98 8.10 -4 -4 13 49.50 5.30 -3 -4 13 274.37 9.50 -2 -4 13 168.18 7.60 -1 -4 13 583.24 14.00 0 -4 13 229.98 8.30 1 -4 13 108.99 6.30 2 -4 13 186.48 7.50 3 -4 13 3.70 2.40 4 -4 13 441.96 11.30 5 -4 13 38.20 4.00 6 -4 13 238.78 8.20 7 -4 13 16.00 4.10 -4 -5 13 24.50 4.70 -3 -5 13 56.89 5.40 -2 -5 13 5.90 3.30 -1 -5 13 367.66 11.00 0 -5 13 7.70 3.10 1 -5 13 370.96 10.70 2 -5 13 90.49 5.60 3 -5 13 52.99 4.80 4 -5 13 130.99 6.50 5 -5 13 216.48 8.00 6 -5 13 169.48 7.10 -4 -6 13 1.50 3.70 -3 -6 13 47.10 5.30 -2 -6 13 0.10 3.60 -1 -6 13 364.16 11.30 0 -6 13 0.80 2.90 1 -6 13 333.97 10.40 2 -6 13 -1.70 2.50 3 -6 13 122.29 6.60 4 -6 13 26.10 4.10 5 -6 13 236.28 8.80 -3 -7 13 3.20 3.70 -2 -7 13 0.70 3.30 -1 -7 13 53.09 5.80 0 -7 13 7.10 3.70 1 -7 13 132.49 7.20 2 -7 13 -2.10 2.80 3 -7 13 218.98 9.00 4 -7 13 4.50 3.30 5 -7 13 630.84 15.40 6 -7 13 69.79 6.00 -1 -8 13 60.89 6.00 0 -8 13 9.80 4.00 1 -8 13 67.89 6.10 2 -8 13 9.50 3.80 3 -8 13 12.30 3.80 4 -8 13 0.30 3.00 5 -8 13 26.50 4.30 6 -8 13 63.79 5.70 7 -8 13 23.20 5.30 1 -9 13 4.30 4.00 2 -9 13 41.50 5.20 3 -9 13 59.09 5.90 4 -9 13 2.60 3.70 5 -9 13 190.18 8.70 6 -9 13 101.79 7.30 -5 6 14 18.10 3.90 -4 6 14 49.30 4.60 -3 6 14 6.40 3.40 -3 6 14 5.00 2.70 -2 6 14 9.70 3.60 -6 5 14 106.59 6.30 -5 5 14 52.49 4.80 -4 5 14 106.89 6.30 -3 5 14 6.00 3.00 -3 5 14 10.00 3.40 -2 5 14 147.39 6.60 -2 5 14 146.09 7.40 -1 5 14 8.10 3.50 0 5 14 128.29 7.30 1 5 14 5.20 3.20 -6 4 14 13.40 3.40 -5 4 14 61.39 5.30 -4 4 14 5.90 2.90 -4 4 14 9.80 3.00 -3 4 14 25.20 3.80 -3 4 14 31.30 4.30 -2 4 14 76.69 6.00 -2 4 14 68.99 5.20 -1 4 14 30.40 4.00 0 4 14 46.40 4.80 1 4 14 11.80 3.40 2 4 14 18.80 4.10 -7 3 14 125.29 6.80 -6 3 14 10.60 3.50 -5 3 14 118.09 6.80 -4 3 14 1.70 2.60 -3 3 14 141.69 6.70 -2 3 14 67.99 5.40 -2 3 14 69.79 5.20 -1 3 14 84.19 6.10 -1 3 14 71.09 4.70 0 3 14 5.00 2.80 1 3 14 5.20 2.80 2 3 14 19.50 3.70 3 3 14 -1.20 2.70 -7 2 14 152.38 7.50 -6 2 14 1.80 2.90 -5 2 14 98.49 6.50 -4 2 14 23.10 3.70 -3 2 14 198.98 7.80 -2 2 14 46.10 4.40 -1 2 14 106.59 5.70 -1 2 14 90.69 5.90 0 2 14 19.10 3.20 0 2 14 16.10 3.30 1 2 14 29.70 3.90 2 2 14 15.10 3.40 3 2 14 34.00 4.50 4 2 14 162.18 7.60 -7 1 14 68.29 5.90 -6 1 14 0.40 2.90 -5 1 14 20.20 3.70 -4 1 14 -0.70 2.80 -3 1 14 19.80 3.40 -2 1 14 6.10 2.90 -1 1 14 196.38 7.30 0 1 14 10.30 3.30 0 1 14 12.60 3.00 1 1 14 55.89 5.00 1 1 14 65.99 6.00 2 1 14 -0.50 2.60 3 1 14 98.19 6.10 4 1 14 85.99 6.00 5 1 14 55.29 5.20 -6 0 14 11.00 3.80 -5 0 14 139.69 6.90 -4 0 14 22.20 3.70 -3 0 14 264.67 9.10 -2 0 14 9.30 3.30 -1 0 14 252.77 8.20 0 0 14 77.29 5.20 1 0 14 203.98 7.20 1 0 14 197.08 7.90 2 0 14 3.90 2.80 3 0 14 90.39 6.30 4 0 14 1.80 2.70 5 0 14 98.89 6.20 -6 -1 14 3.10 3.20 -5 -1 14 8.70 3.60 -4 -1 14 42.00 4.60 -3 -1 14 84.99 5.80 -2 -1 14 47.90 4.80 -1 -1 14 422.26 11.30 0 -1 14 142.39 6.40 1 -1 14 198.68 7.50 2 -1 14 0.40 2.50 2 -1 14 -3.20 2.40 3 -1 14 69.49 5.80 4 -1 14 16.80 3.80 5 -1 14 95.09 5.90 6 -1 14 9.10 3.30 -6 -2 14 39.30 5.20 -5 -2 14 6.50 3.40 -4 -2 14 43.00 5.00 -3 -2 14 0.20 2.80 -2 -2 14 136.29 6.80 -1 -2 14 134.29 7.00 0 -2 14 8.30 3.20 1 -2 14 71.29 5.10 2 -2 14 9.90 3.00 3 -2 14 212.38 8.20 4 -2 14 1.30 2.60 5 -2 14 253.97 9.20 6 -2 14 79.69 6.10 -5 -3 14 151.08 8.20 -4 -3 14 193.58 8.70 -3 -3 14 86.19 6.60 -2 -3 14 425.76 11.90 -1 -3 14 37.90 4.40 0 -3 14 272.47 9.20 1 -3 14 60.89 5.00 2 -3 14 25.80 3.90 3 -3 14 76.99 5.10 4 -3 14 141.59 6.90 5 -3 14 735.13 16.40 6 -3 14 10.60 3.10 -4 -4 14 8.50 3.80 -3 -4 14 35.30 4.70 -2 -4 14 54.39 5.30 -1 -4 14 5.90 3.50 0 -4 14 82.39 5.90 1 -4 14 -1.00 2.90 2 -4 14 102.99 6.40 3 -4 14 30.70 4.10 4 -4 14 92.29 5.90 5 -4 14 48.50 4.90 6 -4 14 13.30 3.50 -4 -5 14 46.50 5.50 -3 -5 14 151.68 8.40 -2 -5 14 113.19 7.50 -1 -5 14 84.19 6.30 0 -5 14 104.79 7.00 1 -5 14 71.69 5.70 2 -5 14 124.99 6.70 3 -5 14 -0.50 2.80 4 -5 14 118.69 6.60 5 -5 14 71.29 5.30 6 -5 14 9.30 3.20 -3 -6 14 50.89 5.70 -2 -6 14 17.40 4.50 -1 -6 14 116.69 7.20 0 -6 14 58.99 5.60 1 -6 14 152.98 7.60 2 -6 14 39.50 4.60 3 -6 14 106.79 6.40 4 -6 14 16.80 3.90 5 -6 14 57.49 5.30 -1 -7 14 77.89 6.60 0 -7 14 51.69 5.80 1 -7 14 76.29 6.20 2 -7 14 51.89 5.60 3 -7 14 62.09 5.90 4 -7 14 22.30 4.30 5 -7 14 173.28 8.40 6 -7 14 13.30 4.10 0 -8 14 10.90 4.40 1 -8 14 71.69 6.40 2 -8 14 5.10 3.70 3 -8 14 177.48 9.00 4 -8 14 8.00 3.80 5 -8 14 164.28 8.60 -4 4 15 35.20 4.70 -4 4 15 44.30 4.90 -3 4 15 2.80 3.20 -3 4 15 2.20 3.10 -2 4 15 22.00 3.50 -2 4 15 18.80 4.00 0 4 15 72.39 6.00 -5 3 15 51.59 5.30 -4 3 15 8.70 3.20 -3 3 15 19.50 3.80 -3 3 15 21.30 4.30 -2 3 15 73.59 6.30 -2 3 15 69.59 5.60 -1 3 15 2.40 2.70 -1 3 15 4.70 3.00 1 3 15 -2.90 3.00 2 3 15 45.10 5.20 -5 2 15 44.90 5.00 -4 2 15 1.60 2.90 -3 2 15 48.50 4.80 -2 2 15 49.00 4.60 -1 2 15 -0.10 2.70 -1 2 15 -1.60 3.10 0 2 15 68.39 5.60 1 2 15 6.20 3.10 2 2 15 7.60 3.30 3 2 15 9.70 3.50 -5 1 15 136.09 7.60 -4 1 15 5.40 3.10 -3 1 15 24.80 4.10 -2 1 15 70.69 5.20 -1 1 15 48.80 4.70 0 1 15 24.10 3.90 0 1 15 28.40 3.80 1 1 15 36.90 4.60 2 1 15 5.50 3.30 3 1 15 -0.90 2.70 -5 0 15 265.37 9.80 -4 0 15 9.00 3.30 -3 0 15 434.06 12.10 -2 0 15 127.79 6.60 -1 0 15 147.49 7.10 0 0 15 13.50 3.00 1 0 15 130.19 6.30 1 0 15 119.59 6.80 2 0 15 11.60 3.30 3 0 15 5.30 3.40 4 0 15 29.60 4.50 -5 -1 15 56.99 5.50 -4 -1 15 9.20 3.50 -3 -1 15 130.69 6.90 -2 -1 15 52.09 5.00 -1 -1 15 187.88 7.70 0 -1 15 3.50 2.70 1 -1 15 179.38 7.50 2 -1 15 0.20 2.80 3 -1 15 17.40 3.60 4 -1 15 149.49 7.80 5 -1 15 9.50 3.30 -5 -2 15 27.70 4.50 -4 -2 15 89.89 7.00 -3 -2 15 53.89 5.50 -2 -2 15 48.40 5.10 -1 -2 15 216.88 8.70 0 -2 15 1.00 2.70 1 -2 15 206.88 8.20 2 -2 15 2.10 2.90 3 -2 15 225.68 8.80 4 -2 15 1.20 2.80 5 -2 15 182.08 8.40 -4 -3 15 34.20 5.10 -3 -3 15 8.30 3.60 -2 -3 15 10.60 3.70 -1 -3 15 147.89 7.90 0 -3 15 5.00 3.10 1 -3 15 294.37 9.90 2 -3 15 3.90 3.20 3 -3 15 58.19 5.10 4 -3 15 1.50 3.20 5 -3 15 85.79 6.50 -3 -4 15 -4.50 3.50 -2 -4 15 147.79 7.80 -1 -4 15 52.79 5.40 0 -4 15 58.79 5.70 1 -4 15 112.59 7.10 2 -4 15 113.99 6.60 3 -4 15 194.48 8.00 5 -4 15 357.96 11.00 -2 -5 15 52.79 6.00 -1 -5 15 8.50 3.70 0 -5 15 25.50 4.80 1 -5 15 4.90 3.30 2 -5 15 73.69 6.00 3 -5 15 22.30 4.00 4 -5 15 119.79 7.00 5 -5 15 153.98 7.80 -1 -6 15 0.60 3.40 0 -6 15 66.79 6.20 1 -6 15 -0.80 3.50 2 -6 15 211.48 9.00 3 -6 15 -1.00 3.20 4 -6 15 178.08 8.50 5 -6 15 43.80 4.90 1 -7 15 1.00 3.90 2 -7 15 54.79 5.80 3 -7 15 18.20 4.10 4 -7 15 121.59 7.60 -2 3 16 -0.20 3.40 -2 3 16 1.60 3.00 -3 2 16 2.50 3.30 -2 2 16 3.70 3.10 -2 2 16 1.50 3.40 -1 2 16 5.90 3.60 -1 2 16 10.10 3.10 0 2 16 89.09 6.50 -4 1 16 156.58 7.70 -3 1 16 6.00 3.10 -2 1 16 50.69 4.90 -1 1 16 4.60 3.20 0 1 16 62.29 5.00 0 1 16 54.69 5.30 1 1 16 11.50 3.60 2 1 16 39.70 5.10 -4 0 16 109.89 7.30 -3 0 16 118.79 7.20 -2 0 16 125.39 6.80 -1 0 16 2.40 2.90 0 0 16 41.70 4.60 1 0 16 4.60 3.10 2 0 16 56.99 5.50 -3 -1 16 137.19 7.90 -2 -1 16 55.49 5.60 -1 -1 16 23.90 3.90 0 -1 16 47.50 4.80 1 -1 16 10.10 3.40 2 -1 16 37.50 4.90 3 -1 16 -3.00 3.10 -3 -2 16 139.79 7.70 -2 -2 16 25.30 4.60 -1 -2 16 84.69 6.70 0 -2 16 30.30 4.30 1 -2 16 25.60 4.00 2 -2 16 116.59 6.40 3 -2 16 38.20 5.10 -2 -3 16 0.90 3.40 -1 -3 16 111.29 7.50 0 -3 16 -0.60 3.30 1 -3 16 122.49 7.40 2 -3 16 11.80 3.80 4 -3 16 54.59 5.40 -1 -4 16 41.40 5.50 0 -4 16 13.80 3.80 1 -4 16 51.39 5.40 2 -4 16 3.40 3.20 3 -4 16 135.39 7.60 0 -5 16 99.19 7.10 1 -5 16 0.10 3.30 2 -5 16 47.30 5.60 3 -5 16 63.19 6.00 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 54242 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 Zn1 Zn 0.27183(2) 0.05932(2) 0.62308(2) 0.02289(8) Uani 1 1 d . . . . . O1 O 0.43491(13) 0.07901(15) 0.72034(9) 0.0324(3) Uani 1 1 d . . . . . O1W O 0.19806(14) -0.13479(13) 0.54182(9) 0.0298(3) Uani 1 1 d . . . . . H1WA H 0.2496 -0.1380 0.4956 0.045 Uiso 1 1 d R U . . . H1WB H 0.1843 -0.2034 0.5764 0.045 Uiso 1 1 d R U . . . O2 O 0.60199(16) 0.12007(18) 0.59923(10) 0.0449(4) Uani 1 1 d . . . . . O3 O 1.08601(14) 0.06564(15) 0.67548(9) 0.0321(3) Uani 1 1 d . . . . . O4 O 1.11021(16) -0.01615(19) 0.82190(11) 0.0486(4) Uani 1 1 d . . . . . O5 O 0.69530(16) 0.0357(2) 1.03538(10) 0.0502(4) Uani 1 1 d . . . . . H5 H 0.7641 0.0316 1.0703 0.075 Uiso 1 1 d R U . . . N1 N 0.30664(16) 0.19314(15) 0.51099(10) 0.0246(3) Uani 1 1 d . . . . . N2 N 0.28338(19) 0.45158(17) 0.20517(12) 0.0356(4) Uani 1 1 d . . . . . N3 N 0.2626(2) 0.44354(17) -0.01645(12) 0.0406(4) Uani 1 1 d . . . . . N4 N 0.1813(2) 0.66904(19) -0.33303(13) 0.0414(4) Uani 1 1 d . . . . . C1 C 0.56303(18) 0.09083(18) 0.68686(12) 0.0222(3) Uani 1 1 d . . . . . C2 C 0.66826(17) 0.06764(17) 0.76142(12) 0.0194(3) Uani 1 1 d . . . . . C3 C 0.63401(18) 0.05916(19) 0.86493(12) 0.0256(4) Uani 1 1 d . . . . . H3 H 0.5463 0.0668 0.8878 0.031 Uiso 1 1 calc R U . . . C4 C 0.73156(19) 0.0392(2) 0.93423(12) 0.0267(4) Uani 1 1 d . . . . . C5 C 0.86020(18) 0.02471(18) 0.89935(12) 0.0241(3) Uani 1 1 d . . . . . H5A H 0.9237 0.0088 0.9455 0.029 Uiso 1 1 calc R U . . . C6 C 0.89503(17) 0.03373(17) 0.79607(12) 0.0193(3) Uani 1 1 d . . . . . C7 C 0.79958(17) 0.05617(17) 0.72664(11) 0.0193(3) Uani 1 1 d . . . . . H7 H 0.8232 0.0635 0.6575 0.023 Uiso 1 1 calc R U . . . C8 C 1.04118(18) 0.02488(18) 0.76368(12) 0.0238(3) Uani 1 1 d . . . . . C9 C 0.4415(2) 0.2621(2) 0.46930(14) 0.0324(4) Uani 1 1 d . . . . . H9 H 0.5231 0.2418 0.4866 0.039 Uiso 1 1 calc R U . . . C10 C 0.4641(2) 0.3619(2) 0.40183(15) 0.0365(4) Uani 1 1 d . . . . . H10 H 0.5602 0.4089 0.3756 0.044 Uiso 1 1 calc R U . . . C11 C 0.3439(2) 0.3925(2) 0.37286(13) 0.0316(4) Uani 1 1 d . . . . . C12 C 0.2022(2) 0.3136(2) 0.41057(15) 0.0380(4) Uani 1 1 d . . . . . H12 H 0.1165 0.3252 0.3891 0.046 Uiso 1 1 calc R U . . . C13 C 0.1880(2) 0.2180(2) 0.47991(14) 0.0337(4) Uani 1 1 d . . . . . H13 H 0.0925 0.1686 0.5064 0.040 Uiso 1 1 calc R U . . . C14 C 0.3659(3) 0.5092(2) 0.30600(15) 0.0420(5) Uani 1 1 d . . . . . H14A H 0.3300 0.5755 0.3413 0.050 Uiso 1 1 calc R U . . . H14B H 0.4746 0.5623 0.2961 0.050 Uiso 1 1 calc R U . . . C15 C 0.2657(3) 0.5638(2) 0.15546(16) 0.0410(5) Uani 1 1 d . . . . . H15A H 0.3662 0.6392 0.1456 0.049 Uiso 1 1 calc R U . . . H15B H 0.2111 0.6057 0.1997 0.049 Uiso 1 1 calc R U . . . C16 C 0.1780(3) 0.5018(2) 0.05221(16) 0.0445(5) Uani 1 1 d . . . . . H16A H 0.0777 0.4262 0.0621 0.053 Uiso 1 1 calc R U . . . H16B H 0.1631 0.5759 0.0208 0.053 Uiso 1 1 calc R U . . . C17 C 0.2810(3) 0.3305(2) 0.03264(17) 0.0557(7) Uani 1 1 d . . . . . H17A H 0.3387 0.2916 -0.0112 0.067 Uiso 1 1 calc R U . . . H17B H 0.1807 0.2532 0.0398 0.067 Uiso 1 1 calc R U . . . C18 C 0.3636(3) 0.3882(2) 0.13761(15) 0.0432(5) Uani 1 1 d . . . . . H18A H 0.3718 0.3109 0.1692 0.052 Uiso 1 1 calc R U . . . H18B H 0.4669 0.4602 0.1298 0.052 Uiso 1 1 calc R U . . . C19 C 0.1823(3) 0.3830(2) -0.11749(17) 0.0573(7) Uani 1 1 d . . . . . H19A H 0.0757 0.3217 -0.1068 0.069 Uiso 1 1 calc R U . . . H19B H 0.2260 0.3223 -0.1517 0.069 Uiso 1 1 calc R U . . . C20 C 0.2607(3) 0.7207(2) -0.24231(16) 0.0410(5) Uani 1 1 d . . . . . H20 H 0.3148 0.8197 -0.2268 0.049 Uiso 1 1 calc R U . . . C21 C 0.2674(2) 0.6350(2) -0.16964(15) 0.0394(5) Uani 1 1 d . . . . . H21 H 0.3265 0.6762 -0.1078 0.047 Uiso 1 1 calc R U . . . C22 C 0.1858(2) 0.4883(2) -0.18968(15) 0.0383(5) Uani 1 1 d . . . . . C23 C 0.1033(3) 0.4343(2) -0.28497(16) 0.0492(6) Uani 1 1 d . . . . . H23 H 0.0475 0.3358 -0.3024 0.059 Uiso 1 1 calc R U . . . C24 C 0.1047(3) 0.5267(3) -0.35270(16) 0.0491(6) Uani 1 1 d . . . . . H24 H 0.0492 0.4883 -0.4160 0.059 Uiso 1 1 calc R U . . . 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 Zn1 0.01954(11) 0.03724(13) 0.01978(11) 0.01178(7) 0.00411(7) 0.01775(9) O1 0.0199(6) 0.0583(8) 0.0275(6) 0.0149(6) 0.0025(5) 0.0228(6) O1W 0.0356(7) 0.0384(7) 0.0237(6) 0.0131(5) 0.0091(5) 0.0215(6) O2 0.0467(8) 0.0897(12) 0.0250(7) 0.0272(7) 0.0126(6) 0.0499(9) O3 0.0259(6) 0.0570(8) 0.0254(6) 0.0154(6) 0.0102(5) 0.0266(6) O4 0.0402(8) 0.0951(12) 0.0385(8) 0.0283(8) 0.0090(6) 0.0508(9) O5 0.0407(8) 0.1125(14) 0.0191(6) 0.0249(7) 0.0113(5) 0.0496(9) N1 0.0267(7) 0.0322(8) 0.0197(7) 0.0087(5) 0.0005(5) 0.0160(6) N2 0.0473(10) 0.0345(9) 0.0291(8) 0.0140(6) -0.0037(7) 0.0194(8) N3 0.0608(11) 0.0321(9) 0.0293(8) 0.0110(7) -0.0084(8) 0.0188(8) N4 0.0560(11) 0.0459(10) 0.0329(9) 0.0194(7) 0.0075(8) 0.0285(9) C1 0.0210(8) 0.0311(9) 0.0197(7) 0.0064(6) 0.0008(6) 0.0152(7) C2 0.0159(7) 0.0242(8) 0.0198(7) 0.0073(6) 0.0001(6) 0.0092(6) C3 0.0182(8) 0.0431(10) 0.0219(8) 0.0109(7) 0.0054(6) 0.0176(7) C4 0.0231(8) 0.0440(10) 0.0178(8) 0.0126(7) 0.0051(6) 0.0169(7) C5 0.0189(8) 0.0376(9) 0.0204(8) 0.0113(7) 0.0002(6) 0.0146(7) C6 0.0159(7) 0.0242(8) 0.0197(7) 0.0053(6) 0.0012(6) 0.0098(6) C7 0.0190(7) 0.0268(8) 0.0145(7) 0.0062(6) 0.0026(5) 0.0114(6) C8 0.0198(8) 0.0323(9) 0.0227(8) 0.0038(6) 0.0006(6) 0.0144(7) C9 0.0293(9) 0.0456(11) 0.0305(9) 0.0159(8) 0.0050(7) 0.0214(8) C10 0.0331(10) 0.0475(12) 0.0318(10) 0.0191(8) 0.0071(8) 0.0167(9) C11 0.0435(10) 0.0321(10) 0.0214(8) 0.0076(7) -0.0033(7) 0.0175(8) C12 0.0383(10) 0.0478(12) 0.0381(10) 0.0163(9) -0.0041(8) 0.0257(9) C13 0.0278(9) 0.0454(11) 0.0338(10) 0.0172(8) 0.0022(7) 0.0185(8) C14 0.0609(13) 0.0352(11) 0.0298(10) 0.0117(8) -0.0061(9) 0.0190(10) C15 0.0601(13) 0.0432(12) 0.0329(10) 0.0165(8) 0.0048(9) 0.0319(11) C16 0.0451(12) 0.0530(13) 0.0422(12) 0.0251(10) -0.0018(9) 0.0232(10) C17 0.101(2) 0.0381(12) 0.0359(11) 0.0100(9) -0.0108(12) 0.0359(13) C18 0.0630(14) 0.0445(12) 0.0347(10) 0.0140(9) -0.0032(9) 0.0332(11) C19 0.0902(18) 0.0322(11) 0.0345(11) 0.0109(9) -0.0205(11) 0.0110(11) C20 0.0556(13) 0.0325(10) 0.0367(11) 0.0132(8) 0.0085(9) 0.0185(10) C21 0.0494(12) 0.0339(10) 0.0295(10) 0.0103(8) -0.0028(8) 0.0113(9) C22 0.0503(12) 0.0331(10) 0.0279(9) 0.0110(8) -0.0047(8) 0.0130(9) C23 0.0645(15) 0.0348(11) 0.0361(11) 0.0076(9) -0.0145(10) 0.0094(10) C24 0.0639(15) 0.0514(13) 0.0302(10) 0.0114(9) -0.0106(10) 0.0217(12) 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' Zn Zn 0.2839 1.4301 '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 Zn1 O1W 107.06(5) . . ? O1 Zn1 O3 119.40(5) . 1_455 ? O1 Zn1 N1 122.55(6) . . ? O1W Zn1 N1 103.44(5) . . ? O3 Zn1 O1W 104.18(5) 1_455 . ? O3 Zn1 N1 97.92(5) 1_455 . ? C1 O1 Zn1 119.58(10) . . ? Zn1 O1W H1WA 113.7 . . ? Zn1 O1W H1WB 116.0 . . ? H1WA O1W H1WB 108.2 . . ? C8 O3 Zn1 120.17(11) . 1_655 ? C4 O5 H5 109.5 . . ? C9 N1 Zn1 124.30(11) . . ? C9 N1 C13 117.54(15) . . ? C13 N1 Zn1 118.10(12) . . ? C14 N2 C15 110.84(16) . . ? C14 N2 C18 110.78(17) . . ? C18 N2 C15 109.23(15) . . ? C16 N3 C17 108.16(17) . . ? C19 N3 C16 111.9(2) . . ? C19 N3 C17 109.04(16) . . ? C20 N4 C24 116.77(17) . . ? O1 C1 C2 116.30(13) . . ? O2 C1 O1 123.06(15) . . ? O2 C1 C2 120.64(14) . . ? C3 C2 C1 119.49(14) . . ? C3 C2 C7 120.38(14) . . ? C7 C2 C1 120.13(13) . . ? C2 C3 H3 120.1 . . ? C2 C3 C4 119.71(14) . . ? C4 C3 H3 120.1 . . ? O5 C4 C3 117.46(15) . . ? O5 C4 C5 122.58(15) . . ? C5 C4 C3 119.96(15) . . ? C4 C5 H5A 119.8 . . ? C4 C5 C6 120.43(14) . . ? C6 C5 H5A 119.8 . . ? C5 C6 C7 119.96(14) . . ? C5 C6 C8 118.07(13) . . ? C7 C6 C8 121.91(14) . . ? C2 C7 H7 120.2 . . ? C6 C7 C2 119.53(14) . . ? C6 C7 H7 120.2 . . ? O3 C8 C6 115.50(14) . . ? O4 C8 O3 124.43(15) . . ? O4 C8 C6 120.05(15) . . ? N1 C9 H9 118.7 . . ? N1 C9 C10 122.53(17) . . ? C10 C9 H9 118.7 . . ? C9 C10 H10 119.9 . . ? C9 C10 C11 120.14(18) . . ? C11 C10 H10 119.9 . . ? C10 C11 C14 122.10(18) . . ? C12 C11 C10 116.97(17) . . ? C12 C11 C14 120.90(18) . . ? C11 C12 H12 120.0 . . ? C13 C12 C11 119.98(17) . . ? C13 C12 H12 120.0 . . ? N1 C13 C12 122.61(17) . . ? N1 C13 H13 118.7 . . ? C12 C13 H13 118.7 . . ? N2 C14 C11 112.01(16) . . ? N2 C14 H14A 109.2 . . ? N2 C14 H14B 109.2 . . ? C11 C14 H14A 109.2 . . ? C11 C14 H14B 109.2 . . ? H14A C14 H14B 107.9 . . ? N2 C15 H15A 109.7 . . ? N2 C15 H15B 109.7 . . ? N2 C15 C16 110.03(17) . . ? H15A C15 H15B 108.2 . . ? C16 C15 H15A 109.7 . . ? C16 C15 H15B 109.7 . . ? N3 C16 C15 110.04(17) . . ? N3 C16 H16A 109.7 . . ? N3 C16 H16B 109.7 . . ? C15 C16 H16A 109.7 . . ? C15 C16 H16B 109.7 . . ? H16A C16 H16B 108.2 . . ? N3 C17 H17A 109.4 . . ? N3 C17 H17B 109.4 . . ? N3 C17 C18 110.97(17) . . ? H17A C17 H17B 108.0 . . ? C18 C17 H17A 109.4 . . ? C18 C17 H17B 109.4 . . ? N2 C18 C17 111.34(19) . . ? N2 C18 H18A 109.4 . . ? N2 C18 H18B 109.4 . . ? C17 C18 H18A 109.4 . . ? C17 C18 H18B 109.4 . . ? H18A C18 H18B 108.0 . . ? N3 C19 H19A 108.2 . . ? N3 C19 H19B 108.2 . . ? N3 C19 C22 116.48(18) . . ? H19A C19 H19B 107.3 . . ? C22 C19 H19A 108.2 . . ? C22 C19 H19B 108.2 . . ? N4 C20 H20 118.2 . . ? N4 C20 C21 123.51(19) . . ? C21 C20 H20 118.2 . . ? C20 C21 H21 120.3 . . ? C22 C21 C20 119.39(19) . . ? C22 C21 H21 120.3 . . ? C21 C22 C19 124.88(18) . . ? C21 C22 C23 117.02(18) . . ? C23 C22 C19 118.09(18) . . ? C22 C23 H23 120.2 . . ? C24 C23 C22 119.7(2) . . ? C24 C23 H23 120.2 . . ? N4 C24 C23 123.63(19) . . ? N4 C24 H24 118.2 . . ? C23 C24 H24 118.2 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O1 1.9393(11) . ? Zn1 O1W 1.9972(13) . ? Zn1 O3 1.9441(11) 1_455 ? Zn1 N1 2.0498(14) . ? O1 C1 1.2715(19) . ? O1W H1WA 0.7886 . ? O1W H1WB 0.8455 . ? O2 C1 1.228(2) . ? O3 Zn1 1.9441(11) 1_655 ? O3 C8 1.277(2) . ? O4 C8 1.226(2) . ? O5 H5 0.8200 . ? O5 C4 1.3610(19) . ? N1 C9 1.338(2) . ? N1 C13 1.346(2) . ? N2 C14 1.456(2) . ? N2 C15 1.461(2) . ? N2 C18 1.456(3) . ? N3 C16 1.462(3) . ? N3 C17 1.468(2) . ? N3 C19 1.454(3) . ? N4 C20 1.329(3) . ? N4 C24 1.333(3) . ? C1 C2 1.508(2) . ? C2 C3 1.388(2) . ? C2 C7 1.394(2) . ? C3 H3 0.9300 . ? C3 C4 1.391(2) . ? C4 C5 1.384(2) . ? C5 H5A 0.9300 . ? C5 C6 1.387(2) . ? C6 C7 1.391(2) . ? C6 C8 1.510(2) . ? C7 H7 0.9300 . ? C9 H9 0.9300 . ? C9 C10 1.375(3) . ? C10 H10 0.9300 . ? C10 C11 1.387(3) . ? C11 C12 1.383(3) . ? C11 C14 1.508(2) . ? C12 H12 0.9300 . ? C12 C13 1.375(3) . ? C13 H13 0.9300 . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C15 C16 1.505(3) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C17 C18 1.502(3) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C19 C22 1.505(3) . ? C20 H20 0.9300 . ? C20 C21 1.384(3) . ? C21 H21 0.9300 . ? C21 C22 1.376(3) . ? C22 C23 1.392(3) . ? C23 H23 0.9300 . ? C23 C24 1.366(3) . ? C24 H24 0.9300 . ? 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 Zn1 O1 C1 O2 15.5(2) . . . . ? Zn1 O1 C1 C2 -164.84(11) . . . . ? Zn1 O3 C8 O4 2.1(3) 1_655 . . . ? Zn1 O3 C8 C6 -179.66(10) 1_655 . . . ? Zn1 N1 C9 C10 -173.40(15) . . . . ? Zn1 N1 C13 C12 175.39(15) . . . . ? O1 C1 C2 C3 -10.6(2) . . . . ? O1 C1 C2 C7 169.95(15) . . . . ? O2 C1 C2 C3 169.04(18) . . . . ? O2 C1 C2 C7 -10.4(3) . . . . ? O5 C4 C5 C6 -177.89(17) . . . . ? N1 C9 C10 C11 -1.3(3) . . . . ? N2 C15 C16 N3 -61.6(2) . . . . ? N3 C17 C18 N2 57.4(3) . . . . ? N3 C19 C22 C21 4.8(4) . . . . ? N3 C19 C22 C23 -176.6(2) . . . . ? N4 C20 C21 C22 -1.4(3) . . . . ? C1 C2 C3 C4 -179.35(16) . . . . ? C1 C2 C7 C6 -179.53(14) . . . . ? C2 C3 C4 O5 178.19(17) . . . . ? C2 C3 C4 C5 -1.5(3) . . . . ? C3 C2 C7 C6 1.1(2) . . . . ? C3 C4 C5 C6 1.7(3) . . . . ? C4 C5 C6 C7 -0.6(3) . . . . ? C4 C5 C6 C8 176.83(16) . . . . ? C5 C6 C7 C2 -0.8(2) . . . . ? C5 C6 C8 O3 -164.77(16) . . . . ? C5 C6 C8 O4 13.6(2) . . . . ? C7 C2 C3 C4 0.1(3) . . . . ? C7 C6 C8 O3 12.6(2) . . . . ? C7 C6 C8 O4 -169.02(17) . . . . ? C8 C6 C7 C2 -178.14(14) . . . . ? C9 N1 C13 C12 -2.1(3) . . . . ? C9 C10 C11 C12 -3.2(3) . . . . ? C9 C10 C11 C14 175.02(18) . . . . ? C10 C11 C12 C13 4.9(3) . . . . ? C10 C11 C14 N2 114.1(2) . . . . ? C11 C12 C13 N1 -2.4(3) . . . . ? C12 C11 C14 N2 -67.8(3) . . . . ? C13 N1 C9 C10 3.9(3) . . . . ? C14 N2 C15 C16 -179.11(18) . . . . ? C14 N2 C18 C17 -179.06(17) . . . . ? C14 C11 C12 C13 -173.33(18) . . . . ? C15 N2 C14 C11 162.19(17) . . . . ? C15 N2 C18 C17 -56.7(2) . . . . ? C16 N3 C17 C18 -58.1(3) . . . . ? C16 N3 C19 C22 74.5(3) . . . . ? C17 N3 C16 C15 60.1(2) . . . . ? C17 N3 C19 C22 -165.9(2) . . . . ? C18 N2 C14 C11 -76.4(2) . . . . ? C18 N2 C15 C16 58.6(2) . . . . ? C19 N3 C16 C15 -179.71(16) . . . . ? C19 N3 C17 C18 -180.0(2) . . . . ? C19 C22 C23 C24 -179.6(2) . . . . ? C20 N4 C24 C23 0.7(4) . . . . ? C20 C21 C22 C19 -179.7(2) . . . . ? C20 C21 C22 C23 1.7(3) . . . . ? C21 C22 C23 C24 -0.9(4) . . . . ? C22 C23 C24 N4 -0.3(4) . . . . ? C24 N4 C20 C21 0.2(3) . . . . ? _cod_database_fobs_code 2312356