#------------------------------------------------------------------------------ #$Date: 2020-05-19 07:20:57 +0300 (Tue, 19 May 2020) $ #$Revision: 252169 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/05/7240556.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_7240556 loop_ _publ_author_name 'Zhou, Shan-He' 'Wang, Jun' 'Liu, Yi-Wei' 'Zhong, Yuyu' 'Sun, Yan-Chun' 'Xie, Bin' 'Ma, Aiqing' 'Singh, Amita' 'Muddassir, Mohd.' 'Kumar, Abhinav' _publ_section_title ; Structures and photocatalytic properties of two new Zn(ii) coordination polymers based on semi-rigid V-shaped multicarboxylate ligands ; _journal_issue 32 _journal_name_full 'RSC Advances' _journal_page_first 18721 _journal_paper_doi 10.1039/D0RA02222E _journal_volume 10 _journal_year 2020 _chemical_formula_moiety '0.25(C200 H120 N16 O56 Zn12), C10 H8 N2' _chemical_formula_sum 'C60 H38 N6 O14 Zn3' _chemical_formula_weight 1263.07 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2019-10-11 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-02-03 deposited with the CCDC. 2020-04-30 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 98.21(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 32.621(5) _cell_length_b 9.236(4) _cell_length_c 18.455(5) _cell_measurement_reflns_used 1387 _cell_measurement_temperature 250.00(10) _cell_measurement_theta_max 68.6290 _cell_measurement_theta_min 4.8780 _cell_volume 5503(3) _computing_cell_refinement 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_collection 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_data_reduction 'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve (Bourhis et al., 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 250.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.6525 _diffrn_detector_type Atlas _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.988 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -106.00 -19.00 1.00 5.00 -- -40.08 -38.00 120.00 87 2 \w -113.00 -16.00 1.00 5.00 -- -40.08 -38.00 30.00 97 3 \w 72.00 103.00 1.00 5.00 -- 40.08 165.00 25.00 31 4 \w 55.00 176.00 1.00 15.00 -- 105.48 15.00 -30.00 121 5 \w 99.00 166.00 1.00 15.00 -- 105.48 125.00 150.00 67 6 \w 36.00 119.00 1.00 15.00 -- 105.48 -45.00-120.00 83 7 \w 42.00 131.00 1.00 15.00 -- 105.48 -45.00 30.00 89 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Atlas' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0460026000 _diffrn_orient_matrix_UB_12 -0.0135495000 _diffrn_orient_matrix_UB_13 -0.0105626000 _diffrn_orient_matrix_UB_21 0.0098353000 _diffrn_orient_matrix_UB_22 0.1339640000 _diffrn_orient_matrix_UB_23 0.0484543000 _diffrn_orient_matrix_UB_31 0.0080493000 _diffrn_orient_matrix_UB_32 -0.0981196000 _diffrn_orient_matrix_UB_33 0.0681413000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0426 _diffrn_reflns_av_unetI/netI 0.0520 _diffrn_reflns_Laue_measured_fraction_full 0.988 _diffrn_reflns_Laue_measured_fraction_max 0.988 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 8157 _diffrn_reflns_point_group_measured_fraction_full 0.988 _diffrn_reflns_point_group_measured_fraction_max 0.988 _diffrn_reflns_theta_full 66.006 _diffrn_reflns_theta_max 66.006 _diffrn_reflns_theta_min 4.842 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 2.150 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.69563 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_density_diffrn 1.525 _exptl_crystal_description block _exptl_crystal_F_000 2568 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.12 _refine_diff_density_max 0.983 _refine_diff_density_min -0.975 _refine_diff_density_rms 0.101 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.066 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 409 _refine_ls_number_reflns 4727 _refine_ls_number_restraints 72 _refine_ls_restrained_S_all 1.068 _refine_ls_R_factor_all 0.1236 _refine_ls_R_factor_gt 0.0993 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1607P)^2^+26.4625P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2785 _refine_ls_wR_factor_ref 0.3126 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3321 _reflns_number_total 4727 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0ra02222e2.cif _cod_data_source_block 1 _cod_database_code 7240556 _shelx_shelxl_version_number 2014/7 _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 0.782 _shelx_estimated_absorpt_t_min 0.698 _reflns_odcompleteness_completeness 98.42 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Uiso/Uaniso restraints and constraints Uanis(C16) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C5AA) \\sim Ueq, Uanis(N3A) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C2AA) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C4AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 3. Others Fixed Sof: C16(0.5) H16(0.5) N3(0.5) C20(0.5) H20(0.5) C19(0.5) H19(0.5) C18(0.5) C17(0.5) H17(0.5) C5AA(0.5) H5AA(0.5) N3A(0.5) C1AA(0.5) H1AA(0.5) C2AA(0.5) H2AA(0.5) C3AA(0.5) C4AA(0.5) H4AA(0.5) Zn(0.5) 4.a Aromatic/amide H refined with riding coordinates: C5(H5), C7(H7), C27(H27), C3(H3), C26(H26), C10(H10), C14(H14), C30(H30), C13(H13), C29(H29), C11(H11), C22(H22), C21(H21), C25(H25), C24(H24), C16(H16), C20(H20), C19(H19), C17(H17), C5AA(H5AA), C1AA(H1AA), C2AA(H2AA), C4AA(H4AA) 4.b Fitted hexagon refined as free rotating group: C16(N3,C20,C19,C18,C17), C5AA(N3A,C1AA,C2AA,C3AA,C4AA) ; _shelx_res_file ; 1.res created by SHELXL-2014/7 TITL exp_35551_a.res in C2/c REM Old TITL exp_35551 in C2/c REM SHELXT solution in C2/c REM R1 0.333, Rweak 0.228, Alpha 0.063, Orientation as input REM Formula found by SHELXT: C60 N6 O10 Zn3 CELL 1.54184 32.6206 9.2357 18.455 90 98.207 90 ZERR 4 0.0046 0.0036 0.0048 0 0.021 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N O Zn UNIT 240 152 24 56 12 ISOR 0.01 0.02 C16 N3 C20 C19 C18 C17 C5AA N3A C1AA C2AA C3AA C4AA L.S. 4 0 0 PLAN 60 SIZE 0.18 0.16 0.12 BOND $H list 4 ABIN fmap 2 53 acta OMIT -3 132.02 REM REM REM WGHT 0.160700 26.462500 FVAR 0.16221 ZN01 5 0.847656 0.753637 0.527165 11.00000 0.06555 0.09555 = 0.05512 0.00642 0.00705 -0.03025 O4 4 0.821203 0.271050 0.925999 11.00000 0.06248 0.09018 = 0.05189 0.00905 0.00692 0.00464 O5 4 0.722554 0.302277 0.689464 11.00000 0.05508 0.08203 = 0.08290 -0.00076 -0.00557 -0.00567 O3 4 0.866390 0.443796 0.918129 11.00000 0.07840 0.11504 = 0.08130 0.01078 -0.01563 -0.01889 N1 3 0.905110 0.829040 0.521823 11.00000 0.05379 0.08114 = 0.05896 0.00487 0.00992 -0.01360 N2 3 0.816618 0.947404 0.539865 11.00000 0.06844 0.10896 = 0.07832 -0.02685 0.02608 -0.03388 C6 1 0.818289 0.389305 0.812246 11.00000 0.04483 0.06706 = 0.06017 -0.00229 0.01327 0.00646 C5 1 0.779202 0.335446 0.787978 11.00000 0.04658 0.06198 = 0.06002 0.00477 0.01221 -0.00182 AFIX 43 H5 2 0.765244 0.280836 0.819043 11.00000 -1.20000 AFIX 0 C8 1 0.836774 0.369312 0.890690 11.00000 0.04667 0.06795 = 0.06779 -0.00500 0.01314 0.01365 C7 1 0.838607 0.469865 0.765037 11.00000 0.05242 0.07114 = 0.06763 -0.00939 0.01442 -0.00880 AFIX 43 H7 2 0.864946 0.506002 0.781117 11.00000 -1.20000 AFIX 0 C4 1 0.761196 0.363497 0.717435 11.00000 0.06052 0.06867 = 0.06297 -0.00098 -0.00063 -0.00981 C28 1 0.980110 0.964405 0.505243 11.00000 0.05385 0.06843 = 0.06083 0.00220 0.00930 -0.01445 C9 1 0.687749 0.367159 0.707374 11.00000 0.06769 0.06676 = 0.05202 0.01641 -0.00145 -0.01050 C27 1 0.947825 0.960634 0.448928 11.00000 0.05881 0.08490 = 0.05691 0.01167 0.00928 -0.00815 AFIX 43 H27 2 0.950626 1.003129 0.404213 11.00000 -1.20000 AFIX 0 O1 4 0.819961 0.623403 0.584293 11.00000 0.18033 0.15863 = 0.07132 0.03448 0.01682 -0.08222 O2 4 0.877908 0.624580 0.657745 11.00000 0.14235 0.16552 = 0.10911 -0.01847 0.06179 -0.09167 C3 1 0.780819 0.444659 0.670331 11.00000 0.08921 0.07931 = 0.05127 0.01162 0.00244 -0.01734 AFIX 43 H3 2 0.767946 0.464185 0.623074 11.00000 -1.20000 AFIX 0 C26 1 0.910775 0.893083 0.458670 11.00000 0.05268 0.10214 = 0.06628 0.02092 0.00405 -0.01513 AFIX 43 H26 2 0.889146 0.892345 0.419933 11.00000 -1.20000 AFIX 0 C10 1 0.687498 0.487393 0.749919 11.00000 0.05065 0.10333 = 0.06683 0.01787 0.00886 -0.00282 AFIX 43 H10 2 0.712514 0.529400 0.769727 11.00000 -1.20000 AFIX 0 O6 4 0.539950 0.496906 0.721373 11.00000 0.04957 0.31089 = 0.10023 0.05367 0.01906 -0.01329 C14 1 0.650531 0.301796 0.677731 11.00000 0.05819 0.07978 = 0.09872 0.02827 -0.00713 -0.01635 AFIX 43 H14 2 0.650570 0.221092 0.647604 11.00000 -1.20000 AFIX 0 C23 1 0.763791 1.186986 0.510776 11.00000 0.05897 0.10189 = 0.08790 -0.03710 0.03292 -0.02184 C2 1 0.820226 0.496872 0.694722 11.00000 0.08176 0.08579 = 0.05733 -0.00170 0.01875 -0.02224 C30 1 0.937315 0.831806 0.575890 11.00000 0.08259 0.10254 = 0.04882 0.01048 -0.00021 -0.03936 AFIX 43 H30 2 0.934026 0.788571 0.620207 11.00000 -1.20000 AFIX 0 C13 1 0.614216 0.357434 0.693393 11.00000 0.07422 0.10539 = 0.07420 0.03047 -0.00839 -0.02415 AFIX 43 H13 2 0.589550 0.311840 0.674652 11.00000 -1.20000 AFIX 0 C29 1 0.974416 0.893878 0.569853 11.00000 0.06389 0.10736 = 0.06259 0.02081 -0.00845 -0.03408 AFIX 43 H29 2 0.995950 0.889355 0.608680 11.00000 -1.20000 AFIX 0 C11 1 0.651232 0.547631 0.764116 11.00000 0.07576 0.10896 = 0.06818 0.00778 0.01200 0.00673 AFIX 43 H11 2 0.651510 0.632088 0.791623 11.00000 -1.20000 AFIX 0 C22 1 0.749449 1.056645 0.529746 11.00000 0.05548 0.14505 = 0.07613 -0.00256 0.02507 -0.02987 AFIX 43 H22 2 0.721441 1.044804 0.532845 11.00000 -1.20000 AFIX 0 C12 1 0.612759 0.479385 0.736203 11.00000 0.05197 0.16598 = 0.06332 0.02850 0.00983 -0.00582 C21 1 0.776301 0.941449 0.544477 11.00000 0.07984 0.12343 = 0.06776 0.00054 0.02214 -0.03465 AFIX 43 H21 2 0.765553 0.854214 0.558500 11.00000 -1.20000 AFIX 0 O7 4 0.575023 0.664016 0.784848 11.00000 0.05958 0.42745 = 0.17156 -0.13265 0.00984 0.05826 C1 1 0.842612 0.587371 0.643593 11.00000 0.13898 0.11154 = 0.05985 -0.00629 0.03723 -0.04696 C25 1 0.830649 1.077414 0.524563 11.00000 0.05850 0.09625 = 0.22713 -0.05067 0.05618 -0.02667 AFIX 43 H25 2 0.858930 1.087118 0.523457 11.00000 -1.20000 AFIX 0 C24 1 0.806658 1.196903 0.510450 11.00000 0.06833 0.08719 = 0.25739 -0.05405 0.06562 -0.03200 AFIX 43 H24 2 0.818574 1.284913 0.500613 11.00000 -1.20000 AFIX 0 C15 1 0.574305 0.546596 0.749193 11.00000 0.07591 0.26339 = 0.06692 0.00062 0.01522 0.01747 PART -1 AFIX 66 C16 1 0.519817 0.766831 0.880863 10.50000 0.10583 0.10116 = 0.09091 -0.00648 0.02200 0.01213 AFIX 43 H16 2 0.540973 0.699979 0.879103 10.50000 -1.20000 AFIX 65 N3 3 0.489846 0.786797 0.820163 10.50000 0.07888 0.07942 = 0.08869 -0.00905 0.02687 -0.00302 C20 1 0.458227 0.886715 0.822794 10.50000 0.09905 0.11961 = 0.11246 -0.01560 0.02982 -0.00305 AFIX 43 H20 2 0.438173 0.900073 0.782182 10.50000 -1.20000 AFIX 65 C19 1 0.456579 0.966668 0.886124 10.50000 0.11612 0.12566 = 0.12227 -0.02233 0.02890 -0.00034 AFIX 43 H19 2 0.435424 1.033520 0.887884 10.50000 -1.20000 AFIX 65 C18 1 0.486551 0.946704 0.946824 10.50000 0.07126 0.07436 = 0.07580 -0.01064 0.02333 0.00707 C17 1 0.518170 0.846786 0.944194 10.50000 0.12742 0.12259 = 0.12472 -0.00896 0.01893 0.01232 AFIX 43 H17 2 0.538223 0.833429 0.984807 10.50000 -1.20000 AFIX 66 C5AA 1 0.453039 1.171877 1.099683 10.50000 0.07206 0.09914 = 0.09166 -0.02394 0.03765 0.00418 AFIX 43 H5AA 2 0.428109 1.205738 1.112106 10.50000 -1.20000 AFIX 65 N3A 3 0.490065 1.204425 1.143831 10.50000 0.07468 0.09012 = 0.07378 -0.00424 0.02289 0.01867 C1AA 1 0.527325 1.153816 1.125262 10.50000 0.07528 0.07566 = 0.10426 -0.00393 0.03255 0.02036 AFIX 43 H1AA 2 0.552098 1.175593 1.154801 10.50000 -1.20000 AFIX 65 C2AA 1 0.527558 1.070658 1.062546 10.50000 0.08745 0.09698 = 0.10847 0.00037 0.02545 0.01237 AFIX 43 H2AA 2 0.552487 1.036797 1.050123 10.50000 -1.20000 AFIX 65 C3AA 1 0.490532 1.038109 1.018397 10.50000 0.07209 0.07303 = 0.08366 0.00247 0.03391 0.00836 C4AA 1 0.453272 1.088717 1.036965 10.50000 0.08081 0.09075 = 0.10246 -0.02958 0.02443 0.00186 AFIX 43 H4AA 2 0.428499 1.066940 1.007426 10.50000 -1.20000 AFIX 0 PART 0 PART 2 ZN 5 0.490670 0.659640 0.731844 10.50000 0.06797 0.07974 = 0.09056 -0.00345 0.03277 -0.00569 HKLF 4 REM exp_35551_a.res in C2/c REM R1 = 0.0993 for 3321 Fo > 4sig(Fo) and 0.1236 for all 4727 data REM 409 parameters refined using 72 restraints END WGHT 0.1607 26.4573 REM Highest difference peak 0.983, deepest hole -0.975, 1-sigma level 0.101 Q1 1 0.3838 1.1049 1.0344 11.00000 0.05 0.98 Q2 1 0.8411 0.8284 0.5574 11.00000 0.05 0.79 Q3 1 0.4407 1.0225 0.7553 11.00000 0.05 0.60 Q4 1 0.8565 0.8302 0.5020 11.00000 0.05 0.54 Q5 1 0.9231 0.5241 0.6962 11.00000 0.05 0.49 Q6 1 0.8231 0.7588 0.5337 11.00000 0.05 0.42 Q7 1 0.4743 0.7437 0.7697 11.00000 0.05 0.41 Q8 1 0.8353 0.6646 0.5621 11.00000 0.05 0.40 Q9 1 0.5791 0.7403 0.7589 11.00000 0.05 0.40 Q10 1 0.5711 0.6059 0.8044 11.00000 0.05 0.37 Q11 1 0.7984 0.6624 0.5948 11.00000 0.05 0.36 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10 0.1571 0.0335 23 5 11 0.7152 0.0020 23 5 12 -0.5457 -0.0392 23 7 0 -1.1194 0.0243 23 7 1 0.8998 -0.0176 23 7 2 0.6289 -0.0226 23 7 3 -1.5016 0.0074 23 7 4 -0.4462 0.0081 23 7 5 1.5702 -0.0055 23 7 6 0.3173 0.0145 23 7 7 -0.6154 -0.0055 23 7 8 0.1504 -0.0277 23 7 9 -0.6991 0.0201 23 9 0 -1.3425 -0.0132 23 9 1 0.8060 0.0263 23 9 2 0.9398 0.0014 23 9 3 -0.9467 -0.0528 23 9 4 -0.2883 0.0185 24 0 0 -1.4007 -0.0452 24 0 2 2.9363 -0.0081 24 0 4 -3.0355 0.1522 24 0 6 1.2188 -0.2424 24 0 8 1.1160 0.2425 24 0 10 -1.9236 -0.2014 24 0 12 0.6969 0.1467 24 0 14 1.0389 -0.0714 24 2 0 -0.1835 -0.0668 24 2 1 -0.0005 0.0027 24 2 2 1.5350 -0.0052 24 2 3 0.8990 0.0004 24 2 4 -2.0709 0.0416 24 2 5 -0.6568 0.0009 24 2 6 1.6163 -0.0342 24 2 7 -0.4964 0.0140 24 2 8 -0.4564 0.0131 24 2 9 1.1068 -0.0214 24 2 10 -0.6854 -0.0116 24 2 11 -0.3267 0.0145 24 2 12 1.0677 0.0386 24 2 13 -1.0765 -0.0149 24 2 14 -0.6012 -0.0717 24 2 15 1.6653 0.0273 24 4 0 -1.1448 -0.0060 24 4 1 -2.4850 -0.0003 24 4 2 1.2991 -0.0025 24 4 3 2.1723 0.0024 24 4 4 -1.3949 0.0228 24 4 5 -1.1762 -0.0006 24 4 6 1.5515 -0.0355 24 4 7 0.2027 0.0036 24 4 8 -1.1205 0.0296 24 4 9 0.5153 -0.0058 24 4 10 0.0526 -0.0207 24 4 11 -0.9450 -0.0032 24 4 12 0.8099 0.0265 24 4 13 0.9493 0.0237 24 4 14 -0.8457 -0.0386 24 6 0 0.9387 -0.0315 24 6 1 -1.3773 -0.0261 24 6 2 -0.1810 0.0221 24 6 3 1.6386 0.0248 24 6 4 -0.5647 0.0022 24 6 5 -1.6894 -0.0202 24 6 6 0.6143 -0.0240 24 6 7 0.8722 0.0213 24 6 8 -0.0712 0.0303 24 8 0 0.8984 -0.0502 24 8 1 -1.1503 -0.0173 24 8 2 -0.2455 0.0548 24 8 3 1.1163 0.0185 24 8 4 0.0607 -0.0466 24 8 5 -0.5182 -0.0046 24 8 6 0.0950 0.0188 25 1 0 1.5323 -0.0089 25 1 1 1.5275 0.0246 25 1 2 -2.4500 0.0386 25 1 3 -1.2523 -0.0068 25 1 4 2.2055 -0.0791 25 1 5 0.2754 -0.0469 25 1 6 -0.7072 0.0670 25 1 7 0.8677 0.0810 25 1 8 -0.9397 -0.0269 25 1 9 -1.2135 -0.0797 25 1 10 1.3844 0.0155 25 1 11 0.4725 0.0456 25 1 12 -0.4279 -0.0357 25 1 13 0.5690 0.0121 25 1 14 -0.7652 0.0455 25 1 15 -0.9168 -0.0630 25 3 0 2.2484 0.0432 25 3 1 1.1700 0.0307 25 3 2 -2.3933 -0.0020 25 3 3 -1.2902 -0.0094 25 3 4 1.8671 -0.0364 25 3 5 0.4998 0.0041 25 3 6 -1.2564 0.0556 25 3 7 0.6007 -0.0083 25 3 8 0.4663 -0.0539 25 3 9 -1.0941 -0.0003 25 3 10 0.5516 0.0468 25 3 11 0.7031 0.0240 25 3 12 -1.2808 -0.0524 25 3 13 0.0536 -0.0453 25 3 14 1.2101 0.0640 25 5 0 -0.3817 0.0555 25 5 1 2.3476 -0.0026 25 5 2 -0.1348 -0.0304 25 5 3 -1.6821 -0.0055 25 5 4 0.9347 -0.0015 25 5 5 1.0148 0.0129 25 5 6 -1.1984 0.0251 25 5 7 -0.4658 -0.0230 25 5 8 0.5301 -0.0355 25 5 9 -0.1183 0.0203 25 5 10 0.3048 0.0383 25 5 11 0.4962 0.0068 25 7 0 -0.5214 0.0272 25 7 1 1.0594 -0.0056 25 7 2 -0.2196 -0.0183 25 7 3 -1.0201 -0.0001 25 7 4 0.3167 -0.0030 25 7 5 0.7220 0.0022 25 7 6 -0.1485 0.0277 25 7 7 0.0815 -0.0131 25 7 8 0.2228 -0.0376 26 0 0 -3.9498 -0.0202 26 0 2 3.7874 -0.0404 26 0 4 -2.1957 0.1439 26 0 6 -0.2287 -0.1890 26 0 8 1.9975 0.1707 26 0 10 -1.9451 -0.1370 26 0 12 0.4631 0.1001 26 0 14 0.8264 -0.0432 26 2 0 -1.3254 -0.0444 26 2 1 -0.8600 0.0029 26 2 2 1.6253 -0.0179 26 2 3 0.7058 -0.0011 26 2 4 -1.2885 0.0481 26 2 5 0.1102 -0.0040 26 2 6 0.4909 -0.0390 26 2 7 -1.0604 0.0208 26 2 8 0.3592 0.0254 26 2 9 1.1659 -0.0253 26 2 10 -0.7963 -0.0396 26 2 11 -0.2380 0.0135 26 2 12 0.6258 0.0765 26 2 13 -0.8105 -0.0073 26 2 14 -0.1487 -0.1020 26 4 0 -1.5861 -0.0081 26 4 1 -2.6713 -0.0053 26 4 2 1.4685 -0.0062 26 4 3 1.6387 0.0045 26 4 4 -1.2699 0.0235 26 4 5 -0.3326 -0.0065 26 4 6 1.1255 -0.0297 26 4 7 -0.4785 0.0131 26 4 8 -0.6513 0.0220 26 4 9 0.6921 -0.0109 26 4 10 -0.0485 -0.0137 26 4 11 -0.5866 -0.0086 26 4 12 0.4094 0.0142 26 4 13 0.3763 0.0340 26 6 0 0.4546 -0.0302 26 6 1 -1.0377 -0.0259 26 6 2 0.1424 0.0182 26 6 3 0.6716 0.0275 26 6 4 -0.5481 0.0074 26 6 5 -0.5268 -0.0270 26 6 6 0.3432 -0.0288 26 6 7 0.0390 0.0263 26 8 0 0.0462 -0.0418 26 8 1 -1.3036 -0.0159 26 8 2 0.6743 0.0421 26 8 3 0.8447 0.0099 26 8 4 -0.6295 -0.0272 26 8 5 -0.1412 0.0031 27 1 0 2.4980 -0.0154 27 1 1 1.7546 0.0184 27 1 2 -2.0478 0.0533 27 1 3 -0.9563 -0.0012 27 1 4 0.8961 -0.0782 27 1 5 -0.1467 -0.0354 27 1 6 0.5382 0.0516 27 1 7 0.9706 0.0497 27 1 8 -1.4109 -0.0163 27 1 9 -1.0032 -0.0320 27 1 10 1.1557 0.0223 27 1 11 0.3548 -0.0064 27 1 12 -0.1557 -0.0525 27 1 13 0.2824 0.0488 27 1 14 -0.5402 0.0574 27 3 0 2.4087 0.0325 27 3 1 0.9046 0.0247 27 3 2 -2.0289 0.0050 27 3 3 -0.3784 -0.0081 27 3 4 1.1808 -0.0352 27 3 5 -0.4695 0.0034 27 3 6 -0.4496 0.0468 27 3 7 1.0947 -0.0023 27 3 8 -0.1072 -0.0461 27 3 9 -1.0340 -0.0162 27 3 10 0.5121 0.0464 27 3 11 0.4371 0.0493 27 3 12 -0.6172 -0.0531 27 3 13 0.1117 -0.0724 27 5 0 0.0309 0.0437 27 5 1 1.7780 0.0031 27 5 2 -0.1002 -0.0206 27 5 3 -0.8058 -0.0103 27 5 4 0.4967 -0.0074 27 5 5 0.2181 0.0210 27 5 6 -0.5860 0.0282 27 5 7 -0.0286 -0.0303 27 5 8 0.1085 -0.0380 27 5 9 -0.0238 0.0220 27 5 10 0.3352 0.0381 27 7 0 0.3797 0.0243 27 7 1 0.4502 0.0020 27 7 2 -0.9725 -0.0064 27 7 3 0.0163 -0.0074 27 7 4 0.7185 -0.0203 27 7 5 -0.2611 0.0127 27 7 6 -0.2171 0.0428 28 0 0 -3.7633 0.0041 28 0 2 2.4212 -0.0687 28 0 4 -0.4806 0.1400 28 0 6 -1.2237 -0.1499 28 0 8 1.8883 0.1157 28 0 10 -1.3186 -0.0851 28 0 12 0.2383 0.0612 28 2 0 -1.1064 -0.0269 28 2 1 -0.2923 0.0003 28 2 2 0.6918 -0.0212 28 2 3 -0.2335 -0.0030 28 2 4 -0.1049 0.0422 28 2 5 0.7805 -0.0034 28 2 6 -0.4505 -0.0373 28 2 7 -1.0572 0.0204 28 2 8 0.7327 0.0416 28 2 9 0.7577 -0.0236 28 2 10 -0.5976 -0.0725 28 2 11 -0.0717 0.0091 28 2 12 0.1913 0.1063 28 2 13 -0.3811 0.0015 28 4 0 -1.6906 -0.0086 28 4 1 -1.7194 -0.0093 28 4 2 1.1845 -0.0093 28 4 3 0.6621 0.0106 28 4 4 -0.7716 0.0215 28 4 5 0.3144 -0.0156 28 4 6 0.5723 -0.0210 28 4 7 -0.6700 0.0193 28 4 8 -0.3316 0.0112 28 4 9 0.4715 -0.0083 28 4 10 0.1009 -0.0014 28 4 11 -0.1235 -0.0167 28 6 0 -0.1398 -0.0235 28 6 1 -0.0172 -0.0278 28 6 2 0.2306 0.0090 28 6 3 -0.5274 0.0336 28 6 4 -0.1705 0.0152 28 6 5 0.3957 -0.0359 28 6 6 -0.1696 -0.0327 28 6 7 -0.2922 0.0303 28 8 0 -0.8601 -0.0342 28 8 1 -0.7403 -0.0095 29 1 0 1.3457 -0.0144 29 1 1 0.9554 0.0078 29 1 2 -0.3099 0.0559 29 1 3 -0.1735 0.0147 29 1 4 -0.6099 -0.0705 29 1 5 -0.4637 -0.0382 29 1 6 1.1422 0.0407 29 1 7 0.6873 0.0288 29 1 8 -1.1066 -0.0166 29 1 9 -0.4957 0.0089 29 1 10 0.5693 0.0333 29 1 11 0.1557 -0.0468 29 1 12 0.0193 -0.0581 29 1 13 -0.0040 0.0650 29 3 0 1.9619 0.0186 29 3 1 -0.2835 0.0234 29 3 2 -1.3219 0.0084 29 3 3 0.6877 -0.0121 29 3 4 0.4721 -0.0260 29 3 5 -0.9970 0.0049 29 3 6 0.1325 0.0334 29 3 7 1.0179 0.0071 29 3 8 -0.3769 -0.0398 29 3 9 -0.6766 -0.0375 29 3 10 0.3095 0.0471 29 3 11 0.2154 0.0739 29 3 12 -0.0679 -0.0483 29 5 0 0.3007 0.0330 29 5 1 0.6243 0.0106 29 5 2 0.1858 -0.0105 29 5 3 0.0523 -0.0187 29 5 4 -0.1160 -0.0129 29 5 5 -0.1442 0.0300 29 5 6 -0.0150 0.0293 29 5 7 -0.1078 -0.0344 29 7 0 1.0174 0.0161 29 7 1 -0.4983 0.0043 29 7 2 -1.1459 0.0090 29 7 3 0.9675 -0.0125 29 7 4 0.5132 -0.0367 30 0 0 -1.4302 0.0233 30 0 2 -0.0017 -0.0929 30 0 4 1.0363 0.1431 30 0 6 -1.3326 -0.1278 30 0 8 1.0103 0.0787 30 0 10 -0.4491 -0.0451 30 0 12 0.1064 0.0281 30 2 0 -0.0491 -0.0155 30 2 1 1.0802 -0.0067 30 2 2 -0.4432 -0.0135 30 2 3 -1.2461 -0.0052 30 2 4 0.7093 0.0248 30 2 5 1.0001 0.0027 30 2 6 -0.7843 -0.0305 30 2 7 -0.5557 0.0138 30 2 8 0.6532 0.0576 30 2 9 0.1292 -0.0182 30 2 10 -0.3257 -0.0992 30 2 11 0.0938 0.0050 30 2 12 -0.0012 0.1171 30 4 0 -1.4380 -0.0061 30 4 1 -0.4630 -0.0135 30 4 2 0.7104 -0.0122 30 4 3 -0.0325 0.0201 30 4 4 -0.2987 0.0178 30 4 5 0.4116 -0.0253 30 4 6 0.2275 -0.0119 30 4 7 -0.4272 0.0207 30 4 8 -0.2631 0.0009 30 4 9 0.1497 -0.0003 30 6 0 -0.4547 -0.0117 30 6 1 0.9959 -0.0299 30 6 2 -0.0295 -0.0041 30 6 3 -1.2124 0.0388 30 6 4 0.4069 0.0233 30 6 5 0.5959 -0.0408 30 6 6 -0.6393 -0.0338 31 1 0 -0.8004 -0.0039 31 1 1 -0.2370 -0.0056 31 1 2 1.4728 0.0459 31 1 3 0.5666 0.0383 31 1 4 -1.4177 -0.0571 31 1 5 -0.4910 -0.0509 31 1 6 0.9031 0.0335 31 1 7 0.1690 0.0169 31 1 8 -0.3419 -0.0217 31 1 9 0.0682 0.0386 31 1 10 -0.0052 0.0389 31 1 11 -0.0519 -0.0699 31 3 0 1.2258 0.0031 31 3 1 -1.4582 0.0270 31 3 2 -0.6996 0.0081 31 3 3 1.2368 -0.0199 31 3 4 0.1009 -0.0119 31 3 5 -0.8802 0.0073 31 3 6 0.3215 0.0193 31 3 7 0.5478 0.0170 31 3 8 -0.4072 -0.0355 31 3 9 -0.2861 -0.0561 31 3 10 0.1770 0.0468 31 5 0 0.2595 0.0218 31 5 1 -0.3560 0.0188 31 5 2 0.5667 0.0002 31 5 3 0.3492 -0.0274 31 5 4 -0.5753 -0.0185 31 5 5 0.0714 0.0354 31 7 0 1.0729 0.0061 31 7 1 -1.2192 0.0022 31 7 2 -0.6876 0.0220 32 0 0 1.2822 0.0331 32 0 2 -1.8686 -0.1075 32 0 4 1.5163 0.1454 32 0 6 -0.6297 -0.1137 32 0 8 -0.0696 0.0522 32 0 10 0.2089 -0.0131 32 2 0 1.0774 -0.0102 32 2 1 2.1894 -0.0166 32 2 2 -1.1092 0.0017 32 2 3 -1.6468 -0.0068 32 2 4 0.8177 0.0022 32 2 5 0.6521 0.0102 32 2 6 -0.5433 -0.0215 32 2 7 0.1634 0.0060 32 2 8 0.3572 0.0682 32 2 9 -0.4175 -0.0136 32 2 10 -0.1885 -0.1106 32 4 0 -0.9073 -0.0012 32 4 1 0.3785 -0.0188 32 4 2 0.2727 -0.0146 32 4 3 -0.1251 0.0302 32 4 4 -0.0617 0.0143 32 4 5 0.0522 -0.0324 32 4 6 0.1549 -0.0061 32 4 7 -0.0558 0.0177 32 6 0 -0.3663 0.0023 32 6 1 1.4559 -0.0298 32 6 2 -0.4674 -0.0169 32 6 3 -1.0981 0.0392 32 6 4 0.8602 0.0286 33 1 0 -2.4602 0.0125 33 1 1 -0.9915 -0.0177 33 1 2 2.2213 0.0271 33 1 3 0.7848 0.0604 33 1 4 -1.1850 -0.0391 33 1 5 -0.1960 -0.0632 33 1 6 0.1187 0.0261 33 1 7 -0.3371 0.0090 33 1 8 0.3796 -0.0235 33 1 9 0.4390 0.0558 33 1 10 -0.2768 0.0338 33 3 0 0.4556 -0.0099 33 3 1 -1.8985 0.0328 33 3 2 -0.3261 0.0050 33 3 3 1.0307 -0.0278 33 3 4 0.0716 0.0018 33 3 5 -0.3062 0.0099 33 3 6 0.2425 0.0090 33 3 7 0.0154 0.0231 33 3 8 -0.3677 -0.0333 33 5 0 -0.0287 0.0097 33 5 1 -0.7253 0.0250 33 5 2 0.8228 0.0104 33 5 3 0.0572 -0.0323 33 5 4 -0.6875 -0.0236 34 0 0 2.6815 0.0312 34 0 2 -2.1617 -0.1062 34 0 4 0.8561 0.1364 34 0 6 0.3561 -0.0959 34 0 8 -0.7494 0.0282 34 2 0 1.7081 -0.0089 34 2 1 2.2731 -0.0255 34 2 2 -1.0927 0.0174 34 2 3 -1.1988 -0.0069 34 2 4 0.3763 -0.0176 34 2 5 -0.0437 0.0141 34 2 6 -0.0641 -0.0134 34 2 7 0.7303 0.0025 34 2 8 0.1085 0.0698 34 4 0 -0.2858 0.0046 34 4 1 0.5415 -0.0242 34 4 2 0.0049 -0.0162 34 4 3 0.2338 0.0372 34 4 4 -0.0573 0.0127 34 6 0 -0.0345 0.0136 35 1 0 -2.7286 0.0280 35 1 1 -0.8710 -0.0241 35 1 2 1.6663 0.0057 35 1 3 0.3980 0.0713 35 1 4 -0.2421 -0.0189 35 1 5 0.2331 -0.0656 35 1 6 -0.6455 0.0152 35 1 7 -0.5846 0.0013 35 1 8 0.6630 -0.0176 35 3 0 -0.1700 -0.0167 35 3 1 -1.4677 0.0367 35 3 2 -0.1685 0.0007 35 3 3 0.3209 -0.0323 35 3 4 0.1936 0.0104 35 3 5 0.3192 0.0121 35 5 0 -0.3372 -0.0018 35 5 1 -0.4913 0.0270 35 5 2 0.8042 0.0178 36 0 0 2.1840 0.0194 36 0 2 -1.0037 -0.0873 36 0 4 -0.3243 0.1107 36 0 6 0.9798 -0.0688 36 2 0 1.6707 -0.0085 36 2 1 1.3350 -0.0295 36 2 2 -0.5930 0.0269 36 2 3 -0.2363 -0.0049 36 2 4 -0.2062 -0.0283 36 2 5 -0.6608 0.0116 36 2 6 0.2968 -0.0076 36 4 0 0.1878 0.0092 36 4 1 0.2030 -0.0277 36 4 2 -0.0542 -0.0163 37 1 0 -1.6977 0.0363 37 1 1 -0.0936 -0.0224 37 1 2 0.3617 -0.0113 37 1 3 -0.2461 0.0667 37 1 4 0.7134 -0.0004 37 1 5 0.5027 -0.0554 37 3 0 -0.5117 -0.0165 37 3 1 -0.5573 0.0352 37 3 2 -0.1468 -0.0029 37 3 3 -0.3986 -0.0308 38 0 0 0.4904 0.0025 38 0 2 0.6000 -0.0563 38 0 4 -1.1682 0.0732 38 2 0 1.1246 -0.0064 38 2 1 0.0380 -0.0273 38 2 2 0.0227 0.0268 38 2 3 0.6132 -0.0020 39 1 0 -0.1974 0.0349 39 1 1 0.6978 -0.0139 39 1 2 -0.8056 -0.0198 0 0 0 0.0 0.0 ; _shelx_fab_checksum 43788 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.295 _oxdiff_exptl_absorpt_empirical_full_min 0.780 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn01 Zn 0.84766(3) 0.75364(13) 0.52717(5) 0.0722(4) Uani 1 1 d . . . . . O4 O 0.82120(16) 0.2710(6) 0.9260(3) 0.0683(13) Uani 1 1 d . . . . . O5 O 0.72255(16) 0.3023(6) 0.6895(3) 0.0748(14) Uani 1 1 d . . . . . O3 O 0.86639(18) 0.4438(8) 0.9181(3) 0.0942(19) Uani 1 1 d . . . . . N1 N 0.90511(17) 0.8290(7) 0.5218(3) 0.0644(15) Uani 1 1 d . . . . . N2 N 0.8166(2) 0.9474(9) 0.5399(4) 0.084(2) Uani 1 1 d . . . . . C6 C 0.81829(19) 0.3893(8) 0.8122(4) 0.0568(15) Uani 1 1 d . . . . . C5 C 0.77920(19) 0.3354(7) 0.7880(4) 0.0557(15) Uani 1 1 d . . . . . H5 H 0.7652 0.2808 0.8190 0.067 Uiso 1 1 calc R . . . . C8 C 0.8368(2) 0.3693(8) 0.8907(4) 0.0603(17) Uani 1 1 d . . . . . C7 C 0.8386(2) 0.4699(8) 0.7650(4) 0.0632(17) Uani 1 1 d . . . . . H7 H 0.8649 0.5060 0.7811 0.076 Uiso 1 1 calc R . . . . C4 C 0.7612(2) 0.3635(8) 0.7174(4) 0.0650(18) Uani 1 1 d . . . . . C28 C 0.9801(2) 0.9644(8) 0.5052(4) 0.0609(17) Uani 1 1 d . . . . . C9 C 0.6877(2) 0.3672(8) 0.7074(4) 0.0631(18) Uani 1 1 d . . . . . C27 C 0.9478(2) 0.9606(9) 0.4489(4) 0.0668(18) Uani 1 1 d . . . . . H27 H 0.9506 1.0031 0.4042 0.080 Uiso 1 1 calc R . . . . O1 O 0.8200(3) 0.6234(10) 0.5843(4) 0.137(3) Uani 1 1 d . . . . . O2 O 0.8779(3) 0.6246(10) 0.6577(4) 0.135(3) Uani 1 1 d . . . . . C3 C 0.7808(3) 0.4447(9) 0.6703(4) 0.074(2) Uani 1 1 d . . . . . H3 H 0.7679 0.4642 0.6231 0.089 Uiso 1 1 calc R . . . . C26 C 0.9108(2) 0.8931(10) 0.4587(4) 0.074(2) Uani 1 1 d . . . . . H26 H 0.8891 0.8923 0.4199 0.089 Uiso 1 1 calc R . . . . C10 C 0.6875(2) 0.4874(10) 0.7499(4) 0.074(2) Uani 1 1 d . . . . . H10 H 0.7125 0.5294 0.7697 0.088 Uiso 1 1 calc R . . . . O6 O 0.53995(19) 0.4969(14) 0.7214(4) 0.153(4) Uani 1 1 d . . . . . C14 C 0.6505(2) 0.3018(10) 0.6777(5) 0.081(2) Uani 1 1 d . . . . . H14 H 0.6506 0.2211 0.6476 0.097 Uiso 1 1 calc R . . . . C23 C 0.7638(2) 1.1870(11) 0.5108(5) 0.081(3) Uani 1 1 d . . . . . C2 C 0.8202(3) 0.4969(10) 0.6947(4) 0.074(2) Uani 1 1 d . . . . . C30 C 0.9373(3) 0.8318(10) 0.5759(4) 0.079(2) Uani 1 1 d . . . . . H30 H 0.9340 0.7886 0.6202 0.095 Uiso 1 1 calc R . . . . C13 C 0.6142(3) 0.3574(12) 0.6934(5) 0.086(3) Uani 1 1 d . . . . . H13 H 0.5895 0.3118 0.6747 0.104 Uiso 1 1 calc R . . . . C29 C 0.9744(2) 0.8939(10) 0.5699(4) 0.080(2) Uani 1 1 d . . . . . H29 H 0.9959 0.8894 0.6087 0.096 Uiso 1 1 calc R . . . . C11 C 0.6512(3) 0.5476(12) 0.7641(5) 0.084(2) Uani 1 1 d . . . . . H11 H 0.6515 0.6321 0.7916 0.101 Uiso 1 1 calc R . . . . C22 C 0.7494(3) 1.0566(13) 0.5297(5) 0.091(3) Uani 1 1 d . . . . . H22 H 0.7214 1.0448 0.5328 0.109 Uiso 1 1 calc R . . . . C12 C 0.6128(2) 0.4794(15) 0.7362(5) 0.094(3) Uani 1 1 d . . . . . C21 C 0.7763(3) 0.9414(13) 0.5445(5) 0.089(3) Uani 1 1 d . . . . . H21 H 0.7656 0.8542 0.5585 0.107 Uiso 1 1 calc R . . . . O7 O 0.5750(2) 0.664(2) 0.7848(6) 0.220(8) Uani 1 1 d . . . . . C1 C 0.8426(4) 0.5874(12) 0.6436(5) 0.101(3) Uani 1 1 d . . . . . C25 C 0.8306(3) 1.0774(12) 0.5246(8) 0.124(5) Uani 1 1 d . . . . . H25 H 0.8589 1.0871 0.5235 0.149 Uiso 1 1 calc R . . . . C24 C 0.8067(3) 1.1969(12) 0.5104(9) 0.134(6) Uani 1 1 d . . . . . H24 H 0.8186 1.2849 0.5006 0.160 Uiso 1 1 calc R . . . . C15 C 0.5743(3) 0.547(2) 0.7492(6) 0.135(6) Uani 1 1 d . . . . . C16 C 0.5198(4) 0.7668(15) 0.8809(8) 0.099(7) Uani 0.5 1 d . U P A -1 H16 H 0.5410 0.7000 0.8791 0.118 Uiso 0.5 1 calc R . P A -1 N3 N 0.4898(4) 0.7868(13) 0.8202(6) 0.081(4) Uani 0.5 1 d G U P A -1 C20 C 0.4582(4) 0.8867(17) 0.8228(7) 0.109(7) Uani 0.5 1 d G U P A -1 H20 H 0.4382 0.9001 0.7822 0.131 Uiso 0.5 1 calc R . P A -1 C19 C 0.4566(4) 0.9667(16) 0.8861(8) 0.120(8) Uani 0.5 1 d G U P A -1 H19 H 0.4354 1.0335 0.8879 0.144 Uiso 0.5 1 calc R . P A -1 C18 C 0.4866(5) 0.9467(16) 0.9468(7) 0.073(5) Uani 0.5 1 d G U P A -1 C17 C 0.5182(5) 0.8468(18) 0.9442(7) 0.125(8) Uani 0.5 1 d G U P A -1 H17 H 0.5382 0.8334 0.9848 0.150 Uiso 0.5 1 calc R . P A -1 C5AA C 0.4530(3) 1.1719(14) 1.0997(7) 0.085(5) Uani 0.5 1 d . U P A -1 H5AA H 0.4281 1.2057 1.1121 0.102 Uiso 0.5 1 calc R . P A -1 N3A N 0.4901(3) 1.2044(13) 1.1438(6) 0.078(4) Uani 0.5 1 d G U P A -1 C1AA C 0.5273(3) 1.1538(14) 1.1253(7) 0.083(5) Uani 0.5 1 d G U P A -1 H1AA H 0.5521 1.1756 1.1548 0.100 Uiso 0.5 1 calc R . P A -1 C2AA C 0.5276(3) 1.0707(14) 1.0625(8) 0.097(8) Uani 0.5 1 d G U P A -1 H2AA H 0.5525 1.0368 1.0501 0.116 Uiso 0.5 1 calc R . P A -1 C3AA C 0.4905(4) 1.0381(13) 1.0184(6) 0.074(4) Uani 0.5 1 d G U P A -1 C4AA C 0.4533(3) 1.0887(14) 1.0370(6) 0.090(5) Uani 0.5 1 d G U P A -1 H4AA H 0.4285 1.0669 1.0074 0.108 Uiso 0.5 1 calc R . P A -1 Zn Zn 0.49067(8) 0.6596(2) 0.73184(16) 0.0773(8) Uani 0.5 1 d . . P B 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 Zn01 0.0655(7) 0.0955(8) 0.0551(6) 0.0064(5) 0.0071(4) -0.0302(5) O4 0.062(3) 0.090(4) 0.052(3) 0.009(3) 0.007(2) 0.005(3) O5 0.055(3) 0.082(3) 0.083(4) -0.001(3) -0.006(2) -0.006(3) O3 0.078(4) 0.115(5) 0.081(4) 0.011(4) -0.016(3) -0.019(4) N1 0.054(3) 0.081(4) 0.059(3) 0.005(3) 0.010(3) -0.014(3) N2 0.068(4) 0.109(6) 0.078(4) -0.027(4) 0.026(3) -0.034(4) C6 0.045(3) 0.067(4) 0.060(4) -0.002(3) 0.013(3) 0.006(3) C5 0.047(3) 0.062(4) 0.060(4) 0.005(3) 0.012(3) -0.002(3) C8 0.047(3) 0.068(4) 0.068(4) -0.005(4) 0.013(3) 0.014(3) C7 0.052(3) 0.071(4) 0.068(4) -0.009(4) 0.014(3) -0.009(3) C4 0.061(4) 0.069(4) 0.063(4) -0.001(4) -0.001(3) -0.010(3) C28 0.054(4) 0.068(4) 0.061(4) 0.002(3) 0.009(3) -0.014(3) C9 0.068(4) 0.067(4) 0.052(4) 0.016(3) -0.001(3) -0.010(3) C27 0.059(4) 0.085(5) 0.057(4) 0.012(4) 0.009(3) -0.008(4) O1 0.180(8) 0.159(8) 0.071(4) 0.034(5) 0.017(5) -0.082(6) O2 0.142(7) 0.166(8) 0.109(6) -0.018(5) 0.062(5) -0.092(6) C3 0.089(5) 0.079(5) 0.051(4) 0.012(4) 0.002(4) -0.017(4) C26 0.053(4) 0.102(6) 0.066(4) 0.021(4) 0.004(3) -0.015(4) C10 0.051(4) 0.103(6) 0.067(4) 0.018(5) 0.009(3) -0.003(4) O6 0.050(3) 0.311(13) 0.100(5) 0.054(7) 0.019(3) -0.013(5) C14 0.058(4) 0.080(5) 0.099(6) 0.028(5) -0.007(4) -0.016(4) C23 0.059(4) 0.102(6) 0.088(6) -0.037(5) 0.033(4) -0.022(4) C2 0.082(5) 0.086(5) 0.057(4) -0.002(4) 0.019(4) -0.022(4) C30 0.083(5) 0.103(6) 0.049(4) 0.010(4) 0.000(4) -0.039(5) C13 0.074(5) 0.105(7) 0.074(6) 0.030(5) -0.008(4) -0.024(5) C29 0.064(4) 0.107(6) 0.063(4) 0.021(4) -0.008(3) -0.034(4) C11 0.076(5) 0.109(7) 0.068(5) 0.008(5) 0.012(4) 0.007(5) C22 0.055(4) 0.145(9) 0.076(5) -0.003(6) 0.025(4) -0.030(5) C12 0.052(4) 0.166(10) 0.063(5) 0.028(6) 0.010(4) -0.006(5) C21 0.080(6) 0.123(8) 0.068(5) 0.001(5) 0.022(4) -0.035(6) O7 0.060(4) 0.43(2) 0.172(10) -0.133(13) 0.010(5) 0.058(8) C1 0.139(9) 0.112(8) 0.060(5) -0.006(5) 0.037(6) -0.047(7) C25 0.058(5) 0.096(7) 0.227(15) -0.051(8) 0.056(7) -0.027(5) C24 0.068(6) 0.087(6) 0.257(17) -0.054(9) 0.066(8) -0.032(5) C15 0.076(7) 0.263(19) 0.067(6) 0.001(9) 0.015(5) 0.017(9) C16 0.106(11) 0.101(11) 0.091(10) -0.006(8) 0.022(8) 0.012(8) N3 0.079(7) 0.079(7) 0.089(8) -0.009(6) 0.027(6) -0.003(6) C20 0.099(9) 0.120(10) 0.112(10) -0.016(8) 0.030(8) -0.003(8) C19 0.116(11) 0.126(11) 0.122(11) -0.022(9) 0.029(9) 0.000(9) C18 0.071(8) 0.074(8) 0.076(8) -0.011(7) 0.023(7) 0.007(7) C17 0.127(11) 0.123(11) 0.125(11) -0.009(9) 0.019(9) 0.012(9) C5AA 0.072(7) 0.099(9) 0.092(8) -0.024(7) 0.038(7) 0.004(7) N3A 0.075(7) 0.090(8) 0.074(8) -0.004(7) 0.023(7) 0.019(7) C1AA 0.075(8) 0.076(8) 0.104(9) -0.004(7) 0.033(7) 0.020(6) C2AA 0.087(10) 0.097(11) 0.108(11) 0.000(8) 0.025(8) 0.012(8) C3AA 0.072(7) 0.073(7) 0.084(8) 0.002(7) 0.034(6) 0.008(6) C4AA 0.081(8) 0.091(9) 0.102(9) -0.030(7) 0.024(7) 0.002(7) Zn 0.068(2) 0.0797(12) 0.091(3) -0.0035(11) 0.0328(14) -0.0057(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 '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 O4 Zn01 N1 106.3(2) 6_565 . ? O4 Zn01 N2 93.0(3) 6_565 . ? N1 Zn01 N2 100.3(3) . . ? O1 Zn01 O4 105.9(3) . 6_565 ? O1 Zn01 N1 139.6(4) . . ? O1 Zn01 N2 101.7(4) . . ? C8 O4 Zn01 114.9(5) . 6_566 ? C9 O5 C4 117.8(6) . . ? C26 N1 Zn01 116.0(5) . . ? C30 N1 Zn01 127.2(5) . . ? C30 N1 C26 116.5(6) . . ? C21 N2 Zn01 118.1(7) . . ? C25 N2 Zn01 124.3(6) . . ? C25 N2 C21 115.1(9) . . ? C5 C6 C8 119.6(6) . . ? C5 C6 C7 119.5(7) . . ? C7 C6 C8 120.8(6) . . ? C6 C5 H5 120.4 . . ? C4 C5 C6 119.3(6) . . ? C4 C5 H5 120.4 . . ? O4 C8 C6 116.8(6) . . ? O3 C8 O4 122.5(7) . . ? O3 C8 C6 120.8(7) . . ? C6 C7 H7 119.7 . . ? C2 C7 C6 120.6(7) . . ? C2 C7 H7 119.7 . . ? C5 C4 O5 120.7(7) . . ? C3 C4 O5 117.4(7) . . ? C3 C4 C5 121.9(7) . . ? C27 C28 C28 120.1(8) . 5_776 ? C27 C28 C29 117.1(6) . . ? C29 C28 C28 122.8(8) . 5_776 ? O5 C9 C14 115.0(8) . . ? C10 C9 O5 124.9(7) . . ? C10 C9 C14 120.2(8) . . ? C28 C27 H27 120.0 . . ? C28 C27 C26 120.0(7) . . ? C26 C27 H27 120.0 . . ? C1 O1 Zn01 112.1(7) . . ? C4 C3 H3 120.7 . . ? C4 C3 C2 118.6(7) . . ? C2 C3 H3 120.7 . . ? N1 C26 C27 122.6(7) . . ? N1 C26 H26 118.7 . . ? C27 C26 H26 118.7 . . ? C9 C10 H10 119.3 . . ? C9 C10 C11 121.3(8) . . ? C11 C10 H10 119.3 . . ? C15 O6 Zn 109.4(12) . . ? C15 O6 Zn 91.1(10) . 2_656 ? Zn O6 Zn 22.10(16) 2_656 . ? C9 C14 H14 120.4 . . ? C13 C14 C9 119.3(10) . . ? C13 C14 H14 120.4 . . ? C22 C23 C23 123.0(9) . 7_676 ? C22 C23 C24 116.1(10) . . ? C24 C23 C23 120.8(11) . 7_676 ? C7 C2 C3 120.2(7) . . ? C7 C2 C1 120.1(8) . . ? C3 C2 C1 119.6(8) . . ? N1 C30 H30 118.0 . . ? N1 C30 C29 124.0(7) . . ? C29 C30 H30 118.0 . . ? C14 C13 H13 118.9 . . ? C14 C13 C12 122.2(8) . . ? C12 C13 H13 118.9 . . ? C28 C29 H29 120.1 . . ? C30 C29 C28 119.8(7) . . ? C30 C29 H29 120.1 . . ? C10 C11 H11 120.3 . . ? C10 C11 C12 119.3(10) . . ? C12 C11 H11 120.3 . . ? C23 C22 H22 119.9 . . ? C23 C22 C21 120.2(8) . . ? C21 C22 H22 119.9 . . ? C13 C12 C11 117.7(9) . . ? C13 C12 C15 123.0(11) . . ? C11 C12 C15 119.1(12) . . ? N2 C21 C22 124.1(9) . . ? N2 C21 H21 118.0 . . ? C22 C21 H21 118.0 . . ? C15 O7 Zn 88.0(8) . 2_656 ? O1 C1 C2 113.9(10) . . ? O2 C1 O1 122.4(9) . . ? O2 C1 C2 123.7(10) . . ? N2 C25 H25 117.7 . . ? N2 C25 C24 124.7(8) . . ? C24 C25 H25 117.7 . . ? C23 C24 H24 120.2 . . ? C25 C24 C23 119.6(10) . . ? C25 C24 H24 120.2 . . ? O6 C15 C12 121.4(16) . . ? O6 C15 O7 118.4(13) . . ? O6 C15 Zn 57.9(7) . 2_656 ? C12 C15 Zn 178.8(8) . 2_656 ? O7 C15 C12 120.0(12) . . ? O7 C15 Zn 60.6(7) . 2_656 ? N3 C16 H16 120.0 . . ? N3 C16 C17 120.0 . . ? C17 C16 H16 120.0 . . ? C16 N3 C20 120.0 . . ? N3 C20 H20 120.0 . . ? N3 C20 C19 120.0 . . ? C19 C20 H20 120.0 . . ? C20 C19 H19 120.0 . . ? C20 C19 C18 120.0 . . ? C18 C19 H19 120.0 . . ? C19 C18 C3AA 125.1(11) . . ? C17 C18 C19 120.0 . . ? C17 C18 C3AA 114.6(11) . . ? C16 C17 H17 120.0 . . ? C18 C17 C16 120.0 . . ? C18 C17 H17 120.0 . . ? N3A C5AA H5AA 120.0 . . ? N3A C5AA C4AA 120.0 . . ? C4AA C5AA H5AA 120.0 . . ? C5AA N3A C1AA 120.0 . . ? N3A C1AA H1AA 120.0 . . ? C2AA C1AA N3A 120.0 . . ? C2AA C1AA H1AA 120.0 . . ? C1AA C2AA H2AA 120.0 . . ? C1AA C2AA C3AA 120.0 . . ? C3AA C2AA H2AA 120.0 . . ? C2AA C3AA C18 125.1(11) . . ? C4AA C3AA C18 114.9(11) . . ? C4AA C3AA C2AA 120.0 . . ? C5AA C4AA H4AA 120.0 . . ? C3AA C4AA C5AA 120.0 . . ? C3AA C4AA H4AA 120.0 . . ? O6 Zn O6 86.7(5) 2_656 . ? O6 Zn O7 62.3(5) 2_656 2_656 ? O6 Zn C15 31.0(5) 2_656 2_656 ? O6 Zn C15 112.2(5) . 2_656 ? O7 Zn O6 136.6(6) 2_656 . ? O7 Zn C15 31.4(5) 2_656 2_656 ? Zn Zn O6 67.6(4) 2_656 . ? Zn Zn O6 90.3(4) 2_656 2_656 ? Zn Zn O7 136.0(6) 2_656 2_656 ? Zn Zn C15 115.7(5) 2_656 2_656 ? 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 Zn01 O4 1.955(5) 6_565 ? Zn01 N1 2.015(6) . ? Zn01 N2 2.086(8) . ? Zn01 O1 1.910(7) . ? O4 Zn01 1.955(5) 6_566 ? O4 C8 1.265(9) . ? O5 C4 1.410(8) . ? O5 C9 1.365(9) . ? O3 C8 1.234(9) . ? N1 C26 1.343(9) . ? N1 C30 1.342(9) . ? N2 C21 1.331(11) . ? N2 C25 1.330(13) . ? C6 C5 1.382(9) . ? C6 C8 1.498(10) . ? C6 C7 1.384(10) . ? C5 H5 0.9300 . ? C5 C4 1.374(10) . ? C7 H7 0.9300 . ? C7 C2 1.372(11) . ? C4 C3 1.373(11) . ? C28 C28 1.492(12) 5_776 ? C28 C27 1.370(10) . ? C28 C29 1.394(10) . ? C9 C10 1.361(12) . ? C9 C14 1.396(10) . ? C27 H27 0.9300 . ? C27 C26 1.394(10) . ? O1 C1 1.274(14) . ? O2 C1 1.194(13) . ? C3 H3 0.9300 . ? C3 C2 1.387(11) . ? C26 H26 0.9300 . ? C10 H10 0.9300 . ? C10 C11 1.366(11) . ? O6 C15 1.251(15) . ? O6 Zn 2.229(11) . ? O6 Zn 2.061(12) 2_656 ? C14 H14 0.9300 . ? C14 C13 1.360(13) . ? C23 C23 1.49(2) 7_676 ? C23 C22 1.355(14) . ? C23 C24 1.402(12) . ? C2 C1 1.523(11) . ? C30 H30 0.9300 . ? C30 C29 1.358(10) . ? C13 H13 0.9300 . ? C13 C12 1.380(15) . ? C29 H29 0.9300 . ? C11 H11 0.9300 . ? C11 C12 1.433(13) . ? C22 H22 0.9300 . ? C22 C21 1.380(15) . ? C12 C15 1.450(15) . ? C21 H21 0.9300 . ? O7 C15 1.27(2) . ? O7 Zn 2.121(8) 2_656 ? C25 H25 0.9300 . ? C25 C24 1.356(16) . ? C24 H24 0.9300 . ? C15 Zn 2.432(13) 2_656 ? C16 H16 0.9300 . ? C16 N3 1.3900 . ? C16 C17 1.3900 . ? N3 C20 1.3900 . ? C20 H20 0.9300 . ? C20 C19 1.3900 . ? C19 H19 0.9300 . ? C19 C18 1.3900 . ? C18 C17 1.3900 . ? C18 C3AA 1.557(13) . ? C17 H17 0.9300 . ? C5AA H5AA 0.9300 . ? C5AA N3A 1.3900 . ? C5AA C4AA 1.3900 . ? N3A C1AA 1.3900 . ? C1AA H1AA 0.9300 . ? C1AA C2AA 1.3900 . ? C2AA H2AA 0.9300 . ? C2AA C3AA 1.3900 . ? C3AA C4AA 1.3900 . ? C4AA H4AA 0.9300 . ? Zn O6 2.061(12) 2_656 ? Zn O7 2.121(8) 2_656 ? Zn C15 2.432(13) 2_656 ? Zn Zn 0.839(5) 2_656 ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 0.000 0.334 0.250 51.8 16.7 ? 2 0.000 0.666 0.750 51.8 16.8 ? 3 0.500 0.166 0.750 51.8 16.8 ? 4 0.500 0.834 0.250 51.8 16.7 ?