#------------------------------------------------------------------------------ #$Date: 2021-10-01 01:16:56 +0300 (Fri, 01 Oct 2021) $ #$Revision: 269405 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564774.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_1564774 loop_ _publ_author_name 'Turner, Gemma F.' 'McKellar, Scott C.' 'Allan, David R.' 'Cheetham, Anthony K.' 'Henke, Sebastian' 'Moggach, Stephen A.' _publ_section_title ; Guest-mediated phase transitions in a flexible pillared-layered metal--organic framework under high-pressure ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D1SC03108B _journal_year 2021 _chemical_formula_moiety '(C22 H20 N2 O8 Zn2)n . 2 (C6 H6)' _chemical_formula_sum 'C34 H38 N2 O8 Zn2' _chemical_formula_weight 733.44 _space_group_IT_number 65 _space_group_name_Hall '-C 2 2' _space_group_name_H-M_alt 'C m m m' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-C 2 2' _symmetry_space_group_name_H-M 'C m m m' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary other _audit_creation_date 2021-05-26 _audit_creation_method CRYSTALS_ver_14.61_build_6999 _audit_update_record ; 2021-06-03 deposited with the CCDC. 2021-09-29 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 13.6785(13) _cell_length_b 16.9282(15) _cell_length_c 9.6888(8) _cell_measurement_reflns_used 2140 _cell_measurement_temperature 298 _cell_measurement_theta_max 23 _cell_measurement_theta_min 3 _cell_volume 2243.5(3) _computing_cell_refinement 'Apex2 (Bruker AXS, 2006)' _computing_data_collection 'Apex2 (Bruker AXS, 2006)' _computing_data_reduction 'Apex2 (Bruker AXS, 2006)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_structure_solution 'Superflip (Palatinus & Chapuis, 2007)' _diffrn_ambient_pressure 150000 _diffrn_ambient_temperature 298 _diffrn_measured_fraction_theta_full 0.784 _diffrn_measured_fraction_theta_max 0.722 _diffrn_measurement_device Area _diffrn_measurement_device_type 'Bruker Kappa Apex2' _diffrn_measurement_method \w _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.068 _diffrn_reflns_av_unetI/netI 0.097 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 3438 _diffrn_reflns_theta_full 17.457 _diffrn_reflns_theta_max 23.275 _diffrn_reflns_theta_min 3.196 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.108 _exptl_absorpt_correction_T_max 0.95 _exptl_absorpt_correction_T_min 0.58 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Siemens, 1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.086 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 760 _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.050 _refine_diff_density_max 0.68 _refine_diff_density_min -1.02 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.0115 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 91 _refine_ls_number_reflns 667 _refine_ls_number_restraints 185 _refine_ls_R_factor_all 0.1048 _refine_ls_R_factor_gt 0.0840 _refine_ls_shift/su_max 0.0075935 _refine_ls_shift/su_mean 0.0001723 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.12P)^2^ +43.74P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.3533 _refine_ls_wR_factor_gt 0.3163 _refine_ls_wR_factor_ref 0.2097 _reflns_limit_h_max 14 _reflns_limit_h_min 0 _reflns_limit_k_max 17 _reflns_limit_k_min 0 _reflns_limit_l_max 10 _reflns_limit_l_min 0 _reflns_number_gt 572 _reflns_number_total 682 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 0.72 _oxford_diffrn_Wilson_scale 323.38 _oxford_refine_ls_r_factor_ref 0.0824 _oxford_refine_ls_scale 0.1262(3) _oxford_reflns_number_all 682 _iucr_refine_instructions_details ; # # Punched on 25/05/21 at 23:22:43 # #LIST 12 BLOCK SCALE X'S U'S RIDE C ( 3,X'S) H ( 31,X'S) REM TOO MANY H ATOMS ON C ( 5), - 6 RIDE C ( 5,X'S) H ( 62,X'S) H ( 42,X'S) H ( 61,X'S) H ( 51,X'S) RIDE C ( 4,X'S) RIDE C ( 7,X'S) H ( 71,X'S) RIDE C ( 8,X'S) H ( 81,X'S) RIDE C ( 9,X'S) H ( 91,X'S) RIDE C ( 10,X'S) H ( 101,X'S) RIDE C ( 6,X'S) END # # Punched on 25/05/21 at 23:22:43 # #LIST 16 DISTANCE 1.442 , 0.050000 = N(1) TO C(4) DISTANCE 1.442 , 0.010000 = N(1) TO C(5) DISTANCE 1.442 , 0.050000 = N(1) TO C(6) DISTANCE 1.247 , 0.050000 = O(1) TO C(1) DISTANCE 1.501 , 0.050000 = C(1) TO C(2) DISTANCE 1.368 , 0.050000 = C(2) TO C(3) DISTANCE 1.383 , 0.050000 = C(7) TO C(8) DISTANCE 1.383 , 0.050000 = C(7) TO C(8,3) DISTANCE 1.383 , 0.050000 = C(8) TO C(8,-3,1,1) DISTANCE 1.383 , 0.050000 = C(9) TO C(10) DISTANCE 1.383 , 0.050000 = C(9) TO C(10,2,1,1) DISTANCE 1.383 , 0.050000 = C(10) TO C(10,-4,1,0,0,1) ANGLE 120,1 = C(9) TO C(10) TO C(10,-4,1,0,0,1) ANGLE 120,1 = C(10) TO C(9) TO C(10,2,1,1) DISTANCE 1.383 , 0.050000 = C(2) TO C(3,-4) DISTANCE 1.383 , 0.050000 = C(3) TO C(3,4,2) REM HREST START (DO NOT REMOVE THIS LINE) REM HREST END (DO NOT REMOVE THIS LINE) REM DELU START (DO NOT REMOVE THIS LINE) VIBR .0, 0.00200 = O(1) TO C(1) VIBR .0, 0.00200 = C(1) TO C(2) VIBR .0, 0.00500 = O(1,-4) TO O(1) VIBR .0, 0.00500 = C(2) TO O(1) VIBR .0, 0.00500 = C(2) TO O(1,-4) VIBR .0, 0.00200 = C(2) TO C(3,-4) VIBR .0, 0.00200 = C(2) TO C(3) VIBR .0, 0.00500 = C(3,-4) TO C(1) VIBR .0, 0.00500 = C(3) TO C(1) VIBR .0, 0.00500 = C(3) TO C(3,-4) VIBR .0, 0.00200 = C(3) TO C(3,4,2) VIBR .0, 0.00500 = C(2) TO C(3,4,2) VIBR .0, 0.00200 = N(1) TO C(5,2) VIBR .0, 0.00200 = N(1) TO C(5,4) VIBR .0, 0.00200 = N(1) TO C(5,3) VIBR .0, 0.00200 = N(1) TO C(4,2) VIBR .0, 0.00200 = N(1) TO C(6,3) VIBR .0, 0.00200 = N(1) TO C(5) VIBR .0, 0.00200 = N(1) TO C(4) VIBR .0, 0.00200 = N(1) TO C(6) VIBR .0, 0.00500 = C(5,4) TO C(5,2) VIBR .0, 0.00500 = C(5,3) TO C(5,2) VIBR .0, 0.00500 = C(5,3) TO C(5,4) VIBR .0, 0.00500 = C(4,2) TO C(5,2) VIBR .0, 0.00500 = C(4,2) TO C(5,4) VIBR .0, 0.00500 = C(4,2) TO C(5,3) VIBR .0, 0.00500 = C(6,3) TO C(5,2) VIBR .0, 0.00500 = C(6,3) TO C(5,4) VIBR .0, 0.00500 = C(6,3) TO C(5,3) VIBR .0, 0.00500 = C(6,3) TO C(4,2) VIBR .0, 0.00500 = C(5) TO C(5,2) VIBR .0, 0.00500 = C(5) TO C(5,4) VIBR .0, 0.00500 = C(5) TO C(5,3) VIBR .0, 0.00500 = C(5) TO C(4,2) VIBR .0, 0.00500 = C(5) TO C(6,3) VIBR .0, 0.00500 = C(4) TO C(5,2) VIBR .0, 0.00500 = C(4) TO C(5,4) VIBR .0, 0.00500 = C(4) TO C(5,3) VIBR .0, 0.00500 = C(4) TO C(4,2) VIBR .0, 0.00500 = C(4) TO C(6,3) VIBR .0, 0.00500 = C(4) TO C(5) VIBR .0, 0.00500 = C(6) TO C(5,2) VIBR .0, 0.00500 = C(6) TO C(5,4) VIBR .0, 0.00500 = C(6) TO C(5,3) VIBR .0, 0.00500 = C(6) TO C(4,2) VIBR .0, 0.00500 = C(6) TO C(6,3) VIBR .0, 0.00500 = C(6) TO C(5) VIBR .0, 0.00500 = C(6) TO C(4) VIBR .0, 0.00200 = C(5) TO C(5,-4,1,0,0,1) VIBR .0, 0.00500 = C(5,-4,1,0,0,1) TO N(1) VIBR .0, 0.00200 = C(4) TO C(4,-4,1,0,0,1) VIBR .0, 0.00500 = C(4,-4,1,0,0,1) TO N(1) VIBR .0, 0.00200 = C(7) TO C(8,-2) VIBR .0, 0.00200 = C(7) TO C(8) VIBR .0, 0.00500 = C(8) TO C(8,-2) VIBR .0, 0.00200 = C(8) TO C(8,2,1,1) VIBR .0, 0.00500 = C(8,2,1,1) TO C(7) VIBR .0, 0.00200 = C(9) TO C(10,2,1,1) VIBR .0, 0.00200 = C(9) TO C(10) VIBR .0, 0.00500 = C(10) TO C(10,2,1,1) VIBR .0, 0.00200 = C(10) TO C(10,-4,1,0,0,1) VIBR .0, 0.00500 = C(9) TO C(10,-4,1,0,0,1) VIBR .0, 0.00200 = C(6) TO C(6,-3,1,0,0,1) VIBR .0, 0.00500 = N(1) TO C(6,-3,1,0,0,1) REM DELU END (DO NOT REMOVE THIS LINE) REM THERMSIM START (DO NOT REMOVE THIS LINE) U(IJ) .0, 0.04000 = O(1) TO C(1) U(IJ) .0, 0.04000 = C(1) TO C(2) U(IJ) .0, 0.04000 = C(2) TO C(3,-4) U(IJ) .0, 0.04000 = C(2) TO C(3) U(IJ) .0, 0.04000 = C(3) TO C(3,4,2) U(IJ) .0, 0.04000 = N(1) TO C(5,2) U(IJ) .0, 0.04000 = N(1) TO C(5,4) U(IJ) .0, 0.04000 = N(1) TO C(5,3) U(IJ) .0, 0.04000 = N(1) TO C(4,2) U(IJ) .0, 0.04000 = N(1) TO C(6,3) U(IJ) .0, 0.04000 = N(1) TO C(5) U(IJ) .0, 0.04000 = N(1) TO C(4) U(IJ) .0, 0.04000 = N(1) TO C(6) U(IJ) .0, 0.04000 = C(5) TO C(5,-4,1,0,0,1) U(IJ) .0, 0.04000 = C(4) TO C(4,-4,1,0,0,1) U(IJ) .0, 0.04000 = C(7) TO C(8,-2) U(IJ) .0, 0.04000 = C(7) TO C(8) U(IJ) .0, 0.04000 = C(8) TO C(8,2,1,1) U(IJ) .0, 0.04000 = C(9) TO C(10,2,1,1) U(IJ) .0, 0.04000 = C(9) TO C(10) U(IJ) .0, 0.04000 = C(10) TO C(10,-4,1,0,0,1) U(IJ) .0, 0.04000 = C(6) TO C(6,-3,1,0,0,1) REM THERMSIM END (DO NOT REMOVE THIS LINE) PLANAR 0.010000 C(9) C(10) C(10,-4,1,0,0,1) C(10,2,1,1) END ; _cod_data_source_file d1sc03108b2.cif _cod_data_source_block 3_Ben_015GPa _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_crystal_density_meas' value 'not measured' was changed to '?' -- the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_sg_symbol_Hall '-C 2 2 ' _cod_original_sg_symbol_H-M 'C m m m ' _cod_database_code 1564774 _oxford_refine_reflns_threshold_expression_ref I>-10.0\s(I) _iucr_refine_reflections_details ; # Data was input as F-squared # punching LIST 6 as LIST 6 with all keys set # NBGNXT= 36 #LIST 6 READ NCOEF= 8 TYPE=FIX, F'S = FSQ UNIT=DATA, CHECK=NO L30=NO ARCH=NO STORE NCOEF= 6 OUTPUT INDICES /FO/ SIGMA(/FO/) RATIO/JCODE CORRECTIONS SERIAL CONT INPUT H K L /FO/ SIGMA(/FO/) JCODE CONT CORRECTIONS SERIAL FOR (I4,I4,I4,F10.2,F8.2,F4.0,F7.4,F7.0) END -3 1 0 251.05 8.85 0. 1.0000 0. 3 -1 0 245.02 8.72 0. 1.0000 0. -2 2 0 1000.00 33.87 0. 1.0000 0. -2 2 0 981.62 33.80 0. 1.0000 0. 2 -2 0 958.14 33.80 0. 1.0000 0. -4 2 0 2.82 0.55 0. 1.0000 0. -4 2 0 2.25 0.74 0. 1.0000 0. 4 -2 0 2.22 0.52 0. 1.0000 0. 6 -2 0 82.92 3.45 0. 1.0000 0. -6 2 0 84.38 3.49 0. 1.0000 0. -6 2 0 79.48 3.94 0. 1.0000 0. -1 3 0 346.60 12.10 0. 1.0000 0. 1 -3 0 349.28 12.21 0. 1.0000 0. -1 3 0 348.37 12.14 0. 1.0000 0. -3 3 0 567.78 19.64 0. 1.0000 0. -3 3 0 564.44 19.74 0. 1.0000 0. 3 -3 0 564.82 19.65 0. 1.0000 0. -5 3 0 53.78 2.67 0. 1.0000 0. -5 3 0 54.61 2.44 0. 1.0000 0. 5 -3 0 55.15 2.51 0. 1.0000 0. 7 -3 0 178.26 6.80 0. 1.0000 0. -7 3 0 181.34 6.80 0. 1.0000 0. -7 3 0 175.52 7.26 0. 1.0000 0. -2 4 0 96.25 3.63 0. 1.0000 0. 2 -4 0 94.19 3.79 0. 1.0000 0. -2 4 0 97.21 3.55 0. 1.0000 0. -4 4 0 432.65 15.28 0. 1.0000 0. 4 -4 0 425.67 15.14 0. 1.0000 0. -4 4 0 437.25 15.13 0. 1.0000 0. -6 4 0 188.61 7.35 0. 1.0000 0. 6 -4 0 187.26 7.10 0. 1.0000 0. -6 4 0 195.67 7.08 0. 1.0000 0. -8 4 0 52.19 3.12 0. 1.0000 0. -8 4 0 52.70 3.92 0. 1.0000 0. 8 -4 0 50.84 3.27 0. 1.0000 0. 1 -5 0 1.82 0.46 0. 1.0000 0. -1 5 0 3.26 0.56 0. 1.0000 0. -1 5 0 2.41 0.48 0. 1.0000 0. 3 -5 0 129.40 5.06 0. 1.0000 0. -3 5 0 123.53 4.79 0. 1.0000 0. -3 5 0 127.54 4.68 0. 1.0000 0. -3 5 0 120.73 4.48 0. 1.0000 0. 3 -5 0 126.64 4.68 0. 1.0000 0. 5 -5 0 660.05 23.25 0. 1.0000 0. -5 5 0 670.50 23.26 0. 1.0000 0. -5 5 0 666.70 23.43 0. 1.0000 0. 7 -5 0 52.02 3.27 0. 1.0000 0. -7 5 0 51.89 3.40 0. 1.0000 0. -7 5 0 50.79 2.89 0. 1.0000 0. 9 -5 0 41.17 3.53 0. 1.0000 0. -9 5 0 39.16 3.21 0. 1.0000 0. -9 5 0 37.58 4.16 0. 1.0000 0. -11 5 0 -0.07 1.88 0. 1.0000 0. 2 -6 0 39.55 2.68 0. 1.0000 0. -2 6 0 48.08 2.00 0. 1.0000 0. -2 6 0 42.17 2.13 0. 1.0000 0. -2 6 0 45.17 2.06 0. 1.0000 0. -4 6 0 349.50 11.78 0. 1.0000 0. -4 6 0 336.67 11.79 0. 1.0000 0. 4 -6 0 337.37 12.05 0. 1.0000 0. 4 -6 0 334.10 12.43 0. 1.0000 0. -4 6 0 331.24 12.00 0. 1.0000 0. -4 6 0 333.46 12.16 0. 1.0000 0. -6 6 0 209.51 8.20 0. 1.0000 0. -6 6 0 211.91 7.92 0. 1.0000 0. 6 -6 0 215.25 7.96 0. 1.0000 0. -8 6 0 50.83 3.18 0. 1.0000 0. 8 -6 0 41.77 3.70 0. 1.0000 0. -8 6 0 45.21 3.79 0. 1.0000 0. -10 6 0 25.84 3.54 0. 1.0000 0. -10 6 0 21.39 3.47 0. 1.0000 0. 10 -6 0 28.34 3.63 0. 1.0000 0. -12 6 0 -3.09 1.96 0. 1.0000 0. -1 7 0 47.11 2.22 0. 1.0000 0. -3 7 0 362.53 13.24 0. 1.0000 0. -3 7 0 390.40 13.52 0. 1.0000 0. -3 7 0 364.57 13.36 0. 1.0000 0. 3 -7 0 391.38 13.83 0. 1.0000 0. -5 7 0 175.36 6.55 0. 1.0000 0. 5 -7 0 172.60 6.73 0. 1.0000 0. -5 7 0 170.88 6.27 0. 1.0000 0. 5 -7 0 168.52 7.52 0. 1.0000 0. -5 7 0 169.89 6.81 0. 1.0000 0. -7 7 0 146.59 6.35 0. 1.0000 0. -7 7 0 145.27 5.92 0. 1.0000 0. 7 -7 0 141.03 5.88 0. 1.0000 0. 7 -7 0 142.55 7.65 0. 1.0000 0. -9 7 0 17.98 3.03 0. 1.0000 0. 9 -7 0 17.29 2.32 0. 1.0000 0. -9 7 0 13.93 2.23 0. 1.0000 0. -11 7 0 36.88 4.71 0. 1.0000 0. -11 7 0 38.48 6.14 0. 1.0000 0. -13 7 0 1.90 1.86 0. 1.0000 0. -2 8 0 171.38 6.39 0. 1.0000 0. 2 -8 0 171.92 7.13 0. 1.0000 0. -2 8 0 165.20 6.23 0. 1.0000 0. -2 8 0 158.86 6.26 0. 1.0000 0. -4 8 0 99.06 3.90 0. 1.0000 0. -4 8 0 96.11 4.16 0. 1.0000 0. 4 -8 0 101.84 5.55 0. 1.0000 0. -4 8 0 103.08 4.52 0. 1.0000 0. -6 8 0 126.94 5.30 0. 1.0000 0. 6 -8 0 122.49 5.40 0. 1.0000 0. -6 8 0 120.35 5.65 0. 1.0000 0. 6 -8 0 131.09 7.33 0. 1.0000 0. -8 8 0 68.97 3.98 0. 1.0000 0. 8 -8 0 66.67 7.24 0. 1.0000 0. 8 -8 0 69.53 4.19 0. 1.0000 0. -8 8 0 65.54 4.68 0. 1.0000 0. -10 8 0 27.32 4.94 0. 1.0000 0. -10 8 0 34.03 4.03 0. 1.0000 0. 10 -8 0 34.18 4.52 0. 1.0000 0. -12 8 0 21.14 5.22 0. 1.0000 0. 12 -8 0 24.81 3.63 0. 1.0000 0. -12 8 0 21.80 3.60 0. 1.0000 0. -3 9 0 83.45 3.55 0. 1.0000 0. 3 -9 0 77.14 5.21 0. 1.0000 0. -3 9 0 80.75 3.94 0. 1.0000 0. -3 9 0 81.00 3.69 0. 1.0000 0. 5 -9 0 94.76 4.77 0. 1.0000 0. 5 -9 0 87.53 6.08 0. 1.0000 0. -5 9 0 86.79 4.14 0. 1.0000 0. -5 9 0 90.14 4.60 0. 1.0000 0. -7 9 0 52.60 3.50 0. 1.0000 0. 7 -9 0 47.11 8.39 0. 1.0000 0. 7 -9 0 46.45 3.83 0. 1.0000 0. -7 9 0 52.56 4.10 0. 1.0000 0. -9 9 0 68.26 4.60 0. 1.0000 0. 9 -9 0 68.08 4.83 0. 1.0000 0. 9 -9 0 73.16 8.67 0. 1.0000 0. -9 9 0 64.58 5.08 0. 1.0000 0. -11 9 0 24.68 4.29 0. 1.0000 0. 11 -9 0 20.67 3.97 0. 1.0000 0. -11 9 0 21.72 3.00 0. 1.0000 0. 11 -9 0 39.18 6.03 0. 1.0000 0. -13 9 0 24.62 5.39 0. 1.0000 0. -13 9 0 34.45 5.34 0. 1.0000 0. 13 -9 0 30.00 3.81 0. 1.0000 0. 13 -9 0 28.12 5.45 0. 1.0000 0. -4 10 0 74.16 4.09 0. 1.0000 0. -4 10 0 74.01 3.75 0. 1.0000 0. 4 -10 0 69.46 6.03 0. 1.0000 0. -6 10 0 35.72 3.93 0. 1.0000 0. 6 -10 0 40.83 6.76 0. 1.0000 0. 6 -10 0 32.95 4.38 0. 1.0000 0. -6 10 0 35.80 3.10 0. 1.0000 0. -8 10 0 75.22 5.18 0. 1.0000 0. -8 10 0 66.19 4.41 0. 1.0000 0. 8 -10 0 81.21 12.01 0. 1.0000 0. 8 -10 0 65.63 4.67 0. 1.0000 0. -10 10 0 47.07 5.41 0. 1.0000 0. 10 -10 0 40.64 4.62 0. 1.0000 0. 10 -10 0 42.19 6.33 0. 1.0000 0. -10 10 0 45.02 4.46 0. 1.0000 0. -12 10 0 27.38 4.99 0. 1.0000 0. -12 10 0 24.16 3.55 0. 1.0000 0. 12 -10 0 26.64 5.29 0. 1.0000 0. 12 -10 0 30.87 3.83 0. 1.0000 0. 3 -11 0 76.96 6.85 0. 1.0000 0. -3 11 0 77.95 3.82 0. 1.0000 0. -3 11 0 77.69 3.86 0. 1.0000 0. -3 11 0 76.00 4.29 0. 1.0000 0. -5 11 0 30.87 3.54 0. 1.0000 0. 5 -11 0 27.25 2.74 0. 1.0000 0. -5 11 0 28.02 3.06 0. 1.0000 0. 7 -11 0 50.00 10.36 0. 1.0000 0. -7 11 0 48.28 4.84 0. 1.0000 0. -7 11 0 55.29 3.80 0. 1.0000 0. 7 -11 0 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-0.85 1.51 0. 1.0000 0. -3 -5 -8 3.40 4.30 0. 1.0000 0. -3 -5 -8 0.99 2.88 0. 1.0000 0. 3 5 8 4.73 3.62 0. 1.0000 0. 3 5 8 3.11 3.13 0. 1.0000 0. -5 -5 -8 45.14 8.52 0. 1.0000 0. -5 -5 -8 34.95 3.96 0. 1.0000 0. 5 5 8 36.04 6.32 0. 1.0000 0. 5 5 8 38.98 4.69 0. 1.0000 0. -7 -5 -8 2.98 4.91 0. 1.0000 0. -7 -5 -8 -0.93 2.97 0. 1.0000 0. 7 5 8 -1.78 2.48 0. 1.0000 0. 7 5 8 3.80 2.51 0. 1.0000 0. 0 6 8 0.25 3.44 0. 1.0000 0. 0 6 8 2.37 3.30 0. 1.0000 0. 0 -6 -8 0.49 2.84 0. 1.0000 0. 0 -6 -8 -4.94 4.87 0. 1.0000 0. -2 -6 -8 -1.99 4.32 0. 1.0000 0. -2 -6 -8 1.34 3.11 0. 1.0000 0. -2 6 8 -4.08 3.28 0. 1.0000 0. -2 6 8 3.50 2.27 0. 1.0000 0. 2 6 8 3.12 3.24 0. 1.0000 0. 2 6 8 -0.48 3.85 0. 1.0000 0. -4 -6 -8 14.25 3.39 0. 1.0000 0. -4 -6 -8 21.20 5.04 0. 1.0000 0. 4 6 8 14.18 2.99 0. 1.0000 0. 4 6 8 19.32 3.38 0. 1.0000 0. -6 -6 -8 12.79 3.88 0. 1.0000 0. 6 6 8 13.85 3.30 0. 1.0000 0. 6 6 8 11.50 3.04 0. 1.0000 0. -8 -6 -8 4.25 6.21 0. 1.0000 0. 8 6 8 -2.96 3.04 0. 1.0000 0. -1 7 8 -4.20 3.85 0. 1.0000 0. -1 -7 -8 1.78 3.36 0. 1.0000 0. -1 7 8 4.72 4.42 0. 1.0000 0. -1 -7 -8 -4.28 4.49 0. 1.0000 0. 1 7 8 0.90 3.24 0. 1.0000 0. 1 7 8 1.88 3.98 0. 1.0000 0. 1 -7 -8 -1.16 3.34 0. 1.0000 0. 1 -7 -8 6.93 5.67 0. 1.0000 0. -3 -7 -8 19.40 5.20 0. 1.0000 0. -3 -7 -8 15.86 3.78 0. 1.0000 0. 3 7 8 11.47 3.18 0. 1.0000 0. 3 7 8 15.92 3.61 0. 1.0000 0. 5 7 8 52.15 7.67 0. 1.0000 0. 5 7 8 36.23 5.51 0. 1.0000 0. -7 -7 -8 7.80 6.13 0. 1.0000 0. -7 -7 -8 2.78 4.10 0. 1.0000 0. 7 7 8 8.10 2.97 0. 1.0000 0. 7 7 8 7.40 3.24 0. 1.0000 0. 0 8 8 0.78 3.69 0. 1.0000 0. 0 -8 -8 3.06 3.79 0. 1.0000 0. 0 8 8 -0.43 4.03 0. 1.0000 0. 0 -8 -8 -3.04 4.75 0. 1.0000 0. -2 8 8 5.69 5.10 0. 1.0000 0. -2 8 8 10.85 4.78 0. 1.0000 0. -2 -8 -8 5.87 4.12 0. 1.0000 0. -2 -8 -8 9.60 5.02 0. 1.0000 0. 2 8 8 9.13 3.80 0. 1.0000 0. 2 8 8 6.66 3.36 0. 1.0000 0. 2 -8 -8 19.87 6.64 0. 1.0000 0. 2 -8 -8 10.72 4.42 0. 1.0000 0. -4 -8 -8 16.51 4.69 0. 1.0000 0. 4 8 8 13.12 3.68 0. 1.0000 0. 4 8 8 6.26 3.48 0. 1.0000 0. -6 -8 -8 8.00 6.47 0. 1.0000 0. -6 -8 -8 -1.54 4.40 0. 1.0000 0. 6 8 8 2.15 3.36 0. 1.0000 0. 6 8 8 2.59 2.98 0. 1.0000 0. -1 9 8 24.71 4.81 0. 1.0000 0. -1 9 8 16.05 5.22 0. 1.0000 0. -1 -9 -8 13.37 4.77 0. 1.0000 0. -1 -9 -8 8.78 5.46 0. 1.0000 0. 1 9 8 13.21 4.39 0. 1.0000 0. 1 -9 -8 19.07 5.90 0. 1.0000 0. 1 -9 -8 9.32 5.01 0. 1.0000 0. -3 -9 -8 9.45 5.28 0. 1.0000 0. -3 9 8 -1.64 5.57 0. 1.0000 0. -3 -9 -8 3.63 4.51 0. 1.0000 0. -3 9 8 11.21 5.70 0. 1.0000 0. 3 -9 -8 2.26 7.79 0. 1.0000 0. 3 9 8 -1.70 3.11 0. 1.0000 0. 3 9 8 1.74 3.25 0. 1.0000 0. 3 -9 -8 -3.02 5.57 0. 1.0000 0. -5 -9 -8 1.35 4.75 0. 1.0000 0. -5 -9 -8 5.01 6.51 0. 1.0000 0. 5 9 8 -2.97 3.43 0. 1.0000 0. 5 9 8 4.10 3.12 0. 1.0000 0. -7 -9 -8 1.40 4.85 0. 1.0000 0. 7 9 8 -3.47 3.35 0. 1.0000 0. 7 9 8 1.16 3.05 0. 1.0000 0. 0 -10 -8 27.36 5.81 0. 1.0000 0. 0 10 8 22.14 4.72 0. 1.0000 0. 0 10 8 24.26 4.68 0. 1.0000 0. 0 -10 -8 23.34 6.46 0. 1.0000 0. -2 10 8 -9.62 5.60 0. 1.0000 0. -2 -10 -8 -0.42 5.34 0. 1.0000 0. -2 10 8 6.37 4.19 0. 1.0000 0. -2 -10 -8 -0.43 4.69 0. 1.0000 0. 2 -10 -8 3.34 5.98 0. 1.0000 0. 2 -10 -8 3.58 5.86 0. 1.0000 0. 2 10 8 -1.17 3.08 0. 1.0000 0. 2 10 8 1.33 3.40 0. 1.0000 0. -4 -10 -8 -3.87 4.83 0. 1.0000 0. -4 -10 -8 -1.03 6.09 0. 1.0000 0. -4 10 8 -0.11 4.75 0. 1.0000 0. -4 10 8 8.01 5.98 0. 1.0000 0. 4 -10 -8 14.58 8.54 0. 1.0000 0. 4 10 8 -5.00 3.59 0. 1.0000 0. 4 10 8 2.90 3.33 0. 1.0000 0. -6 -10 -8 1.16 5.21 0. 1.0000 0. 6 10 8 1.55 3.00 0. 1.0000 0. 6 10 8 -4.88 3.58 0. 1.0000 0. -1 -11 -8 6.19 5.41 0. 1.0000 0. -1 -11 -8 13.23 5.99 0. 1.0000 0. -1 11 8 5.45 4.64 0. 1.0000 0. -1 11 8 5.48 5.29 0. 1.0000 0. 1 11 8 10.66 3.80 0. 1.0000 0. 1 11 8 2.48 3.85 0. 1.0000 0. 1 -11 -8 12.03 6.99 0. 1.0000 0. 1 -11 -8 13.49 6.28 0. 1.0000 0. -3 11 8 -0.15 4.17 0. 1.0000 0. -3 -11 -8 -1.68 5.58 0. 1.0000 0. -3 11 8 -4.75 6.41 0. 1.0000 0. -3 -11 -8 6.84 6.30 0. 1.0000 0. 3 -11 -8 -2.81 6.46 0. 1.0000 0. 3 11 8 -0.89 3.99 0. 1.0000 0. 3 -11 -8 0.75 6.94 0. 1.0000 0. 3 11 8 4.45 3.48 0. 1.0000 0. 0 -12 -8 11.92 6.48 0. 1.0000 0. 0 -12 -8 4.81 6.80 0. 1.0000 0. 0 12 8 3.67 3.90 0. 1.0000 0. 0 12 8 2.20 5.35 0. 1.0000 0. -2 12 8 1.72 4.23 0. 1.0000 0. -2 -12 -8 4.20 6.43 0. 1.0000 0. -2 -12 -8 12.58 6.63 0. 1.0000 0. -2 12 8 6.28 6.16 0. 1.0000 0. 2 -12 -8 7.73 7.65 0. 1.0000 0. 2 -12 -8 14.42 7.36 0. 1.0000 0. 2 12 8 3.61 3.63 0. 1.0000 0. 2 12 8 4.31 4.29 0. 1.0000 0. 4 0 9 -4.58 3.05 0. 1.0000 0. 3 1 9 -4.28 3.43 0. 1.0000 0. -4 -2 -9 54.31 9.36 0. 1.0000 0. 4 2 9 36.60 6.20 0. 1.0000 0. -3 -3 -9 20.63 5.78 0. 1.0000 0. -3 -3 -9 9.46 2.05 0. 1.0000 0. 3 3 9 11.18 4.78 0. 1.0000 0. -5 -3 -9 23.09 3.49 0. 1.0000 0. -5 -3 -9 34.71 5.53 0. 1.0000 0. 5 3 9 25.85 4.26 0. 1.0000 0. 5 3 9 21.29 3.86 0. 1.0000 0. -2 -4 -9 44.48 7.29 0. 1.0000 0. 2 4 9 26.81 4.82 0. 1.0000 0. -4 -4 -9 7.32 5.83 0. 1.0000 0. -4 -4 -9 2.09 3.43 0. 1.0000 0. 4 4 9 10.89 4.61 0. 1.0000 0. 4 4 9 3.64 4.06 0. 1.0000 0. -6 -4 -9 20.63 5.44 0. 1.0000 0. -6 -4 -9 11.95 3.60 0. 1.0000 0. 6 4 9 7.60 3.82 0. 1.0000 0. 6 4 9 8.60 3.20 0. 1.0000 0. -1 -5 -9 40.07 5.03 0. 1.0000 0. 1 5 9 25.16 4.57 0. 1.0000 0. -3 -5 -9 19.70 6.42 0. 1.0000 0. -3 -5 -9 13.81 4.16 0. 1.0000 0. 3 5 9 10.85 4.69 0. 1.0000 0. 3 5 9 25.25 5.29 0. 1.0000 0. -5 -5 -9 2.15 5.89 0. 1.0000 0. -5 -5 -9 0.58 3.79 0. 1.0000 0. 5 5 9 -2.39 3.84 0. 1.0000 0. 5 5 9 -2.72 3.49 0. 1.0000 0. 0 6 9 38.06 6.71 0. 1.0000 0. 0 -6 -9 47.05 5.79 0. 1.0000 0. -2 -6 -9 23.92 4.65 0. 1.0000 0. -2 -6 -9 37.49 6.78 0. 1.0000 0. 2 6 9 17.67 4.89 0. 1.0000 0. 2 6 9 30.31 5.67 0. 1.0000 0. -4 -6 -9 8.13 4.42 0. 1.0000 0. -4 -6 -9 7.93 6.46 0. 1.0000 0. 4 6 9 5.33 4.01 0. 1.0000 0. 4 6 9 3.20 4.16 0. 1.0000 0. -6 -6 -9 16.88 7.30 0. 1.0000 0. -6 -6 -9 6.57 4.42 0. 1.0000 0. 6 6 9 5.28 3.51 0. 1.0000 0. 6 6 9 -1.20 3.74 0. 1.0000 0. 1 7 9 23.14 5.19 0. 1.0000 0. 1 7 9 36.51 6.27 0. 1.0000 0. -3 -7 -9 14.37 6.69 0. 1.0000 0. -3 -7 -9 2.96 4.64 0. 1.0000 0. 3 7 9 11.41 4.53 0. 1.0000 0. 3 7 9 0.92 4.38 0. 1.0000 0. -5 -7 -9 17.32 5.10 0. 1.0000 0. -5 -7 -9 15.31 6.43 0. 1.0000 0. 5 7 9 7.03 4.01 0. 1.0000 0. 5 7 9 11.75 3.54 0. 1.0000 0. 0 -8 -9 39.84 7.50 0. 1.0000 0. 0 -8 -9 28.74 5.67 0. 1.0000 0. 0 8 9 22.37 5.56 0. 1.0000 0. 0 8 9 30.09 6.43 0. 1.0000 0. -2 8 9 10.45 3.83 0. 1.0000 0. -2 8 9 3.25 6.44 0. 1.0000 0. -2 -8 -9 18.46 6.63 0. 1.0000 0. -2 -8 -9 14.26 5.23 0. 1.0000 0. 2 8 9 14.43 4.76 0. 1.0000 0. 2 8 9 9.59 4.65 0. 1.0000 0. -4 -8 -9 15.90 5.45 0. 1.0000 0. -4 -8 -9 22.44 6.47 0. 1.0000 0. 4 8 9 16.51 3.88 0. 1.0000 0. 4 8 9 7.48 4.34 0. 1.0000 0. -1 9 9 16.22 5.76 0. 1.0000 0. -1 -9 -9 15.56 6.72 0. 1.0000 0. -1 9 9 14.73 6.21 0. 1.0000 0. -1 -9 -9 6.27 5.53 0. 1.0000 0. 1 -9 -9 18.83 6.81 0. 1.0000 0. 1 9 9 5.27 4.97 0. 1.0000 0. 1 9 9 18.54 5.36 0. 1.0000 0. 1 -9 -9 11.27 5.84 0. 1.0000 0. -3 -9 -9 15.27 5.86 0. 1.0000 0. -3 -9 -9 24.42 6.64 0. 1.0000 0. 3 9 9 9.69 4.51 0. 1.0000 0. 3 9 9 19.07 4.19 0. 1.0000 0. 0 10 9 -2.82 5.66 0. 1.0000 0. 0 -10 -9 5.48 5.87 0. 1.0000 0. 0 -10 -9 6.58 6.94 0. 1.0000 0. 0 10 9 11.67 5.47 0. 1.0000 0. -2 10 9 19.14 5.78 0. 1.0000 0. 2 10 9 20.26 4.49 0. 1.0000 0. 4 2 10 -3.72 5.07 0. 1.0000 0. 3 3 10 -5.53 5.60 0. 1.0000 0. -4 -4 -10 42.43 8.25 0. 1.0000 0. 3 5 10 17.49 6.16 0. 1.0000 0. 3 5 10 11.69 4.33 0. 1.0000 0. 2 6 10 28.89 6.72 0. 1.0000 0. -512 # 3438 reflections output ; loop_ _symmetry_equiv_pos_as_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 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Zn1 Zn 0.0000 0.0000 0.15262(16) 0.0206 1.0000 Uani S T . . . . O1 O 0.1017(5) 0.0841(3) 0.1155(6) 0.0525 1.0000 Uani D U . . . . C1 C 0.1263(9) 0.1116(6) 0.0000 0.0346 1.0000 Uani DS TU . . . . C2 C 0.1909(9) 0.1824(6) 0.0000 0.0350 1.0000 Uani DS TU . . . . C3 C 0.2189(8) 0.2171(6) 0.1225(9) 0.0657 1.0000 Uani D U . . . . N1 N 0.0000 0.0000 0.3700(11) 0.0241 1.0000 Uani DS TU . . . . C5 C 0.0739(14) 0.0544(12) 0.420(2) 0.0364 0.3750 Uani D U . . . . C4 C 0.101(2) -0.0000 0.418(3) 0.0365 0.3750 Uani DS TU . . . . C7 C 0.400(4) 0.0000 -0.0000 0.1947 1.0000 Uani DS TU . . . . C8 C 0.4499(13) 0.0696(15) 0.0000 0.1968 1.0000 Uani DS TU . . . . C9 C 0.5000 0.1979(5) 0.358(2) 0.2458 0.5000 Uani DS TU . . . . C10 C 0.5857(18) 0.1977(3) 0.428(2) 0.2480 0.5000 Uani D U . . . . C6 C -0.0000 0.0798(15) 0.421(3) 0.0370 0.3750 Uani DS TU . . . . H61 H 0.0644 0.1073 0.3893 0.0497 0.3750 Uiso R . . . . . H62 H -0.0502 0.1073 0.3893 0.0497 0.3750 Uiso R . . . . . H51 H 0.0583 0.1064 0.3858 0.0481 0.3750 Uiso R . . . . . H52 H 0.1395 0.0374 0.3839 0.0481 0.3750 Uiso . . . . . . H41 H 0.1329 0.0463 0.3821 0.0328 0.3750 Uiso . . . . . . H42 H 0.1301 -0.0448 0.3840 0.0328 0.3750 Uiso R . . . . . H31 H 0.1943 0.1971 0.2073 0.0745 1.0000 Uiso R . . . . . H71 H 0.3301 -0.0000 0.0000 0.2328 1.0000 Uiso RS . . . . . H81 H 0.4159 0.1185 -0.0000 0.2360 1.0000 Uiso RS . . . . . H91 H 0.5000 0.1982 0.2602 0.2852 0.5000 Uiso RS . . . . . H101 H 0.6458 0.1976 0.3793 0.2894 0.5000 Uiso R . . . . . 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 0.0321(13) 0.0161(10) 0.0137(11) 0.0000 0.0000 0.0000 O1 0.082(5) 0.040(4) 0.035(4) 0.003(2) 0.001(3) -0.038(3) C1 0.040(7) 0.033(6) 0.030(4) 0.0000 0.0000 -0.013(4) C2 0.042(7) 0.037(6) 0.027(4) 0.0000 0.0000 -0.017(4) C3 0.093(8) 0.078(7) 0.026(5) 0.000(3) 0.001(5) -0.064(6) N1 0.025(7) 0.037(7) 0.010(5) 0.0000 0.0000 0.0000 C5 0.039(9) 0.053(9) 0.017(7) 0.000(7) 0.006(7) -0.019(5) C4 0.022(8) 0.071(11) 0.016(10) 0.0000 0.004(5) 0.0000 C7 0.21(3) 0.16(3) 0.22(3) 0.0000 0.0000 0.0000 C8 0.22(4) 0.14(3) 0.22(3) 0.0000 0.0000 0.009(7) C9 0.28(7) 0.22(4) 0.23(6) 0.02(3) 0.0000 0.0000 C10 0.27(7) 0.23(3) 0.24(6) 0.017(15) 0.005(8) -0.05(2) C6 0.059(12) 0.032(8) 0.020(10) 0.005(6) 0.0000 0.0000 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Zn 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097 1.3041 'International Tables Vol C 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Zn1 2_555 Zn1 . O1 5_555 79.74(16) yes Zn1 2_555 Zn1 . O1 9_555 79.74(16) yes O1 5_555 Zn1 . O1 9_555 159.5(3) yes Zn1 2_555 Zn1 . O1 13_555 79.74(16) yes O1 5_555 Zn1 . O1 13_555 89.5(4) yes O1 9_555 Zn1 . O1 13_555 86.9(4) yes Zn1 2_555 Zn1 . O1 . 79.74(16) yes O1 5_555 Zn1 . O1 . 86.9(4) yes O1 9_555 Zn1 . O1 . 89.5(4) yes O1 13_555 Zn1 . O1 . 159.5(3) yes Zn1 2_555 Zn1 . N1 . 179.99 yes O1 5_555 Zn1 . N1 . 100.26(16) yes O1 9_555 Zn1 . N1 . 100.26(16) yes O1 13_555 Zn1 . N1 . 100.26(16) yes O1 . Zn1 . N1 . 100.26(16) yes Zn1 . O1 . C1 . 127.1(6) yes O1 . C1 . O1 14_555 125.5(9) yes O1 . C1 . C2 . 117.2(5) yes O1 14_555 C1 . C2 . 117.2(5) yes C1 . C2 . C3 14_555 120.5(5) yes C1 . C2 . C3 . 120.5(5) yes C3 14_555 C2 . C3 . 118.8(9) yes C3 15_555 C3 . C2 . 120.5(5) yes C3 15_555 C3 . H31 . 119.9 no C2 . C3 . H31 . 119.6 no C4 5_555 N1 . C5 5_555 40.0(10) yes C4 5_555 N1 . C5 13_555 40.0(10) yes C5 5_555 N1 . C5 13_555 79(2) yes C4 5_555 N1 . C5 9_555 123.9(14) yes C5 5_555 N1 . C5 9_555 141.3(19) yes C5 13_555 N1 . C5 9_555 88.5(20) yes C4 5_555 N1 . C6 9_555 83.8(6) yes C5 5_555 N1 . C6 9_555 118.9(13) yes C5 13_555 N1 . C6 9_555 44.8(10) yes C5 9_555 N1 . C6 9_555 44.8(10) yes C4 5_555 N1 . Zn1 . 108.4(13) yes C5 5_555 N1 . Zn1 . 109.3(9) yes C5 13_555 N1 . Zn1 . 109.3(9) yes C5 9_555 N1 . Zn1 . 109.3(9) yes C6 9_555 N1 . Zn1 . 110.0(13) yes C4 5_555 N1 . C5 . 123.9(14) yes C5 5_555 N1 . C5 . 88.5(20) yes C5 13_555 N1 . C5 . 141.3(19) yes C5 9_555 N1 . C5 . 79(2) yes C6 9_555 N1 . C5 . 118.9(13) yes C4 5_555 N1 . C4 . 143(3) yes C5 5_555 N1 . C4 . 123.9(14) yes C5 13_555 N1 . C4 . 123.9(14) yes C5 9_555 N1 . C4 . 40.0(10) yes C6 9_555 N1 . C4 . 83.8(6) yes C4 5_555 N1 . C6 . 83.8(6) yes C5 5_555 N1 . C6 . 44.8(10) yes C5 13_555 N1 . C6 . 118.9(13) yes C5 9_555 N1 . C6 . 118.9(13) yes C6 9_555 N1 . C6 . 140(3) yes Zn1 . N1 . C5 . 109.3(9) yes Zn1 . N1 . C4 . 108.4(13) yes C5 . N1 . C4 . 40.0(10) yes Zn1 . N1 . C6 . 110.0(13) yes C5 . N1 . C6 . 44.8(10) yes C4 . N1 . C6 . 83.8(6) yes C5 14_556 C5 . N1 . 109.3(9) yes C5 14_556 C5 . H62 5_555 107.1 no N1 . C5 . H62 5_555 104.3 no C5 14_556 C5 . H42 9_555 113.7 no N1 . C5 . H42 9_555 111.8 no H62 5_555 C5 . H42 9_555 110.0 no C5 14_556 C5 . C5 9_555 90.000(7) yes N1 . C5 . C5 9_555 50.6(10) yes H62 5_555 C5 . C5 9_555 154.0 no H42 9_555 C5 . C5 9_555 79.1 no C5 14_556 C5 . H61 . 108.0 no N1 . C5 . H61 . 113.6 no H62 5_555 C5 . H61 . 11.1 no H42 9_555 C5 . H61 . 100.2 no C5 9_555 C5 . H61 . 160.3 no C5 14_556 C5 . H51 . 109.9 no N1 . C5 . H51 . 108.3 no H62 5_555 C5 . H51 . 6.6 no H42 9_555 C5 . H51 . 103.5 no C5 9_555 C5 . H51 . 156.1 no C5 14_556 C5 . H52 . 110.2 no N1 . C5 . H52 . 109.1 no H62 5_555 C5 . H52 . 116.5 no H42 9_555 C5 . H52 . 6.5 no C5 9_555 C5 . H52 . 73.3 no C5 14_556 C5 . H41 . 113.9 no N1 . C5 . H41 . 113.4 no H62 5_555 C5 . H41 . 108.1 no H42 9_555 C5 . H41 . 2.1 no C5 9_555 C5 . H41 . 81.2 no H61 . C5 . H51 . 5.4 no H61 . C5 . H52 . 106.7 no H51 . C5 . H52 . 110.1 no H61 . C5 . H41 . 98.2 no H51 . C5 . H41 . 101.6 no H52 . C5 . H41 . 8.5 no C4 6_556 C4 . N1 . 108.4(13) yes C4 6_556 C4 . H41 9_555 111.0 no N1 . C4 . H41 9_555 108.3 no C4 6_556 C4 . H42 9_555 110.8 no N1 . C4 . H42 9_555 107.3 no H41 9_555 C4 . H42 9_555 110.8 no C4 6_556 C4 . H52 9_555 111.7 no N1 . C4 . H52 9_555 116.5 no H41 9_555 C4 . H52 9_555 10.0 no H42 9_555 C4 . H52 9_555 101.9 no C4 6_556 C4 . H52 . 111.7 no N1 . C4 . H52 . 116.5 no H41 9_555 C4 . H52 . 100.7 no H42 9_555 C4 . H52 . 11.3 no H52 9_555 C4 . H52 . 91.5 no C4 6_556 C4 . H41 . 111.0 no N1 . C4 . H41 . 108.3 no H41 9_555 C4 . H41 . 109.7 no H42 9_555 C4 . H41 . 1.3 no H52 9_555 C4 . H41 . 100.7 no C4 6_556 C4 . H42 . 110.8 no N1 . C4 . H42 . 107.3 no H41 9_555 C4 . H42 . 1.3 no H42 9_555 C4 . H42 . 112.0 no H52 9_555 C4 . H42 . 11.3 no H52 . C4 . H41 . 10.0 no H52 . C4 . H42 . 101.9 no H41 . C4 . H42 . 110.8 no C8 6_555 C7 . C8 . 119(5) yes C8 6_555 C7 . H71 . 120.3 no C8 . C7 . H71 . 120.3 no C8 5_655 C8 . C7 . 120(2) yes C8 5_655 C8 . H81 . 119.3 no C7 . C8 . H81 . 120.4 no C10 5_655 C9 . C10 . 119.9(8) yes C10 5_655 C9 . H91 . 120.1 no C10 . C9 . H91 . 120.1 no C10 14_556 C10 . C9 . 120.1(4) yes C10 14_556 C10 . H101 . 120.0 no C9 . C10 . H101 . 120.0 no C6 10_556 C6 . H61 5_555 107.0 no C6 10_556 C6 . N1 . 110.0(13) yes H61 5_555 C6 . N1 . 108.7 no C6 10_556 C6 . H51 5_555 110.3 no H61 5_555 C6 . H51 5_555 3.6 no N1 . C6 . H51 5_555 108.4 no C6 10_556 C6 . H62 5_555 110.2 no H61 5_555 C6 . H62 5_555 108.6 no N1 . C6 . H62 5_555 112.2 no H51 5_555 C6 . H62 5_555 105.8 no C6 10_556 C6 . H61 . 107.0 no H61 5_555 C6 . H61 . 115.4 no N1 . C6 . H61 . 108.7 no H51 5_555 C6 . H61 . 112.5 no H62 5_555 C6 . H61 . 6.7 no C6 10_556 C6 . H62 . 110.2 no H61 5_555 C6 . H62 . 6.7 no N1 . C6 . H62 . 112.2 no H51 5_555 C6 . H62 . 4.4 no H62 5_555 C6 . H62 . 101.9 no C6 10_556 C6 . H51 . 110.3 no H61 5_555 C6 . H51 . 112.5 no N1 . C6 . H51 . 108.4 no H51 5_555 C6 . H51 . 109.5 no H62 5_555 C6 . H51 . 4.4 no H61 . C6 . H62 . 108.6 no H61 . C6 . H51 . 3.6 no H62 . C6 . H51 . 105.8 no C6 . H61 . C5 . 66.7 no C5 5_555 H62 . C6 . 71.2 no C6 . H51 . C5 . 69.0 no C5 . H52 . C4 . 63.2 no C4 . H41 . C5 . 64.7 no C4 . H42 . C5 9_555 68.1 no loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zn1 . Zn1 2_555 2.957(3) yes Zn1 . O1 5_555 2.022(5) yes Zn1 . O1 9_555 2.022(5) yes Zn1 . O1 13_555 2.022(5) yes Zn1 . O1 . 2.022(5) yes Zn1 . N1 . 2.107(11) yes O1 . C1 . 1.258(7) yes C1 . C2 . 1.488(14) yes C2 . C3 14_555 1.379(9) yes C2 . C3 . 1.379(9) yes C3 . C3 15_555 1.401(15) yes C3 . H31 . 0.950 no N1 . C4 5_555 1.46(3) yes N1 . C5 5_555 1.449(8) yes N1 . C5 13_555 1.449(8) yes N1 . C5 9_555 1.449(8) yes N1 . C6 9_555 1.44(3) yes N1 . C5 . 1.449(8) yes N1 . C4 . 1.46(3) yes N1 . C6 . 1.44(3) yes C5 . C5 14_556 1.56(4) yes C5 . H62 5_555 0.997 no C5 . H42 9_555 0.858 no C5 . C5 9_555 1.84(4) yes C5 . H61 . 0.952 no C5 . H51 . 0.964 no C5 . H52 . 1.003 no C5 . H41 . 0.895 no C4 . C4 6_556 1.60(6) yes C4 . H41 9_555 0.959 no C4 . H42 9_555 0.915 no C4 . H52 9_555 0.883 no C4 . H52 . 0.883 no C4 . H41 . 0.959 no C4 . H42 . 0.915 no C7 . C8 6_555 1.36(2) yes C7 . C8 . 1.36(2) yes C7 . H71 . 0.950 no C8 . C8 5_655 1.37(4) yes C8 . H81 . 0.950 no C9 . C10 5_655 1.35(3) yes C9 . C10 . 1.35(3) yes C9 . H91 . 0.950 no C10 . C10 14_556 1.39(4) yes C10 . H101 . 0.950 no C6 . C6 10_556 1.54(6) yes C6 . H61 5_555 1.042 no C6 . H51 5_555 0.977 no C6 . H62 5_555 0.885 no C6 . H61 . 1.042 no C6 . H62 . 0.885 no C6 . H51 . 0.977 no loop_ _oxford_refln_omitted_index_h _oxford_refln_omitted_index_k _oxford_refln_omitted_index_l _oxford_refln_omitted_flag _oxford_refln_omitted_details 0 0 2 x . 3 1 0 x . 3 1 1 x . 8 10 7 x . 14 6 2 x . 14 6 1 x . 1 17 4 x . 13 5 2 x . 5 7 8 x . 2 0 7 x . 3 1 9 x . 4 2 10 x . 4 0 9 x . 12 6 0 x . 3 3 10 x . 11 5 0 x .