#------------------------------------------------------------------------------ #$Date: 2021-10-01 01:16:56 +0300 (Fri, 01 Oct 2021) $ #$Revision: 269405 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/47/1564776.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_1564776 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 13.575(3) _cell_length_b 16.993(3) _cell_length_c 9.6680(11) _cell_measurement_reflns_used 1166 _cell_measurement_temperature 298 _cell_measurement_theta_max 22 _cell_measurement_theta_min 3 _cell_volume 2230.2(7) _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 200000 _diffrn_ambient_temperature 298 _diffrn_measured_fraction_theta_full 0.636 _diffrn_measured_fraction_theta_max 0.606 _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 0.082 _diffrn_reflns_av_unetI/netI 0.118 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 2039 _diffrn_reflns_theta_full 17.148 _diffrn_reflns_theta_max 21.984 _diffrn_reflns_theta_min 3.192 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.115 _exptl_absorpt_correction_T_max 0.95 _exptl_absorpt_correction_T_min 0.71 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Siemens, 1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.092 _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 1.16 _refine_diff_density_min -0.97 _refine_ls_extinction_method None _refine_ls_goodness_of_fit_ref 1.0149 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 54 _refine_ls_number_reflns 485 _refine_ls_number_restraints 144 _refine_ls_R_factor_all 0.1522 _refine_ls_R_factor_gt 0.1134 _refine_ls_shift/su_max 0.0194589 _refine_ls_shift/su_mean 0.0006051 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.12P)^2^ +*****P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_all 0.3634 _refine_ls_wR_factor_gt 0.3289 _refine_ls_wR_factor_ref 0.2867 _reflns_limit_h_max 11 _reflns_limit_h_min 0 _reflns_limit_k_max 16 _reflns_limit_k_min 0 _reflns_limit_l_max 9 _reflns_limit_l_min 0 _reflns_number_gt 351 _reflns_number_total 490 _reflns_threshold_expression I>2.0\s(I) _oxford_diffrn_Wilson_B_factor 1.81 _oxford_diffrn_Wilson_scale 401.04 _oxford_refine_ls_r_factor_ref 0.1417 _oxford_refine_ls_scale 0.388(3) _oxford_reflns_number_all 490 _iucr_refine_instructions_details ; # # Punched on 26/05/21 at 00:11:40 # #LIST 12 BLOCK CONT SCALE CONT ZN ( 1 ,X'S,U'S) UNTIL O ( 1 ) CONT C ( 3 ,X'S,U'S) UNTIL N ( 1 ) CONT C ( 8 ,X'S,U'S) CONT C ( 9 ,X'S,U[ISO]) UNTIL C ( 10 ) RIDE C ( 3,X'S) H ( 31,X'S) REM TOO MANY H ATOMS ON C ( 5), - 6 RIDE C ( 5,X'S) H ( 42,X'S) H ( 61,X'S) H ( 62,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 26/05/21 at 00:11:40 # #LIST 16 DIST 1.523, 0.01 = C(5) TO C(5,-4,1,0,0,1) DIST 1.523, 0.01 = C(6) TO C(6,-4,1,0,0,1) DIST 1.523, 0.01 = C(4) TO C(4,-4,1,0,0,1) 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_020GPa _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_cell_volume 2230.3(7) _cod_original_sg_symbol_Hall '-C 2 2 ' _cod_original_sg_symbol_H-M 'C m m m ' _cod_database_code 1564776 _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 2 -2 0 9421.14 222.52 0. 1.0000 0. 2 -2 0 9764.82 226.84 0. 1.0000 0. -2 2 0 9999.99 225.47 0. 1.0000 0. -4 2 0 40.95 12.01 0. 1.0000 0. 4 -2 0 26.75 10.56 0. 1.0000 0. -1 3 0 3070.65 73.58 0. 1.0000 0. 1 -3 0 3038.90 74.69 0. 1.0000 0. 3 -3 0 5665.40 137.10 0. 1.0000 0. -3 3 0 6041.92 138.60 0. 1.0000 0. -3 3 0 6015.38 139.16 0. 1.0000 0. 3 -3 0 5772.73 139.66 0. 1.0000 0. -5 3 0 374.54 27.73 0. 1.0000 0. -5 3 0 377.37 27.48 0. 1.0000 0. 5 -3 0 422.70 24.27 0. 1.0000 0. -2 4 0 783.47 24.80 0. 1.0000 0. -2 4 0 805.20 24.86 0. 1.0000 0. 2 -4 0 768.99 25.28 0. 1.0000 0. -4 4 0 4236.76 104.98 0. 1.0000 0. 4 -4 0 4207.72 102.45 0. 1.0000 0. -4 4 0 4130.75 104.27 0. 1.0000 0. 4 -4 0 4339.96 107.47 0. 1.0000 0. -6 4 0 1313.86 50.61 0. 1.0000 0. 6 -4 0 1328.58 45.83 0. 1.0000 0. -6 4 0 1193.45 48.58 0. 1.0000 0. 1 -5 0 56.29 10.94 0. 1.0000 0. -3 5 0 805.66 28.82 0. 1.0000 0. -3 5 0 819.03 28.94 0. 1.0000 0. 3 -5 0 792.24 29.34 0. 1.0000 0. 3 -5 0 776.85 28.36 0. 1.0000 0. -5 5 0 6634.34 157.36 0. 1.0000 0. 5 -5 0 6417.80 160.70 0. 1.0000 0. 5 -5 0 6314.41 154.51 0. 1.0000 0. -5 5 0 6415.50 158.01 0. 1.0000 0. -7 5 0 382.44 42.58 0. 1.0000 0. -7 5 0 401.57 40.92 0. 1.0000 0. 7 -5 0 360.68 35.03 0. 1.0000 0. -2 6 0 341.00 22.48 0. 1.0000 0. -2 6 0 360.30 25.84 0. 1.0000 0. 2 -6 0 335.51 23.41 0. 1.0000 0. 4 -6 0 2363.00 70.11 0. 1.0000 0. -4 6 0 2481.03 68.79 0. 1.0000 0. 4 -6 0 2467.49 66.55 0. 1.0000 0. 4 -6 0 2571.35 69.05 0. 1.0000 0. -4 6 0 2363.46 67.37 0. 1.0000 0. 6 -6 0 1753.41 57.05 0. 1.0000 0. -6 6 0 1856.94 63.52 0. 1.0000 0. 6 -6 0 1857.40 60.98 0. 1.0000 0. -6 6 0 1878.00 62.36 0. 1.0000 0. 6 -6 0 1866.29 71.47 0. 1.0000 0. -8 6 0 313.51 42.23 0. 1.0000 0. -8 6 0 377.52 47.28 0. 1.0000 0. 8 -6 0 297.28 37.70 0. 1.0000 0. -3 7 0 3095.07 84.28 0. 1.0000 0. 3 -7 0 3116.86 85.07 0. 1.0000 0. -3 7 0 3007.52 81.50 0. 1.0000 0. 5 -7 0 1185.61 51.18 0. 1.0000 0. -5 7 0 1247.92 45.89 0. 1.0000 0. 5 -7 0 1148.05 42.54 0. 1.0000 0. -5 7 0 1188.44 46.64 0. 1.0000 0. 5 -7 0 1136.94 46.40 0. 1.0000 0. -7 7 0 1163.24 54.52 0. 1.0000 0. -7 7 0 1242.75 53.19 0. 1.0000 0. 7 -7 0 1139.11 52.53 0. 1.0000 0. 7 -7 0 1040.77 63.43 0. 1.0000 0. 7 -7 0 1129.00 50.09 0. 1.0000 0. -9 7 0 136.93 45.37 0. 1.0000 0. -9 7 0 199.25 49.01 0. 1.0000 0. 9 -7 0 170.08 46.36 0. 1.0000 0. -2 8 0 1073.73 42.59 0. 1.0000 0. -4 8 0 835.56 40.33 0. 1.0000 0. -4 8 0 828.15 41.54 0. 1.0000 0. 4 -8 0 766.85 44.00 0. 1.0000 0. 6 -8 0 753.64 43.75 0. 1.0000 0. -6 8 0 794.63 44.76 0. 1.0000 0. 6 -8 0 760.02 42.43 0. 1.0000 0. 6 -8 0 820.34 53.03 0. 1.0000 0. -6 8 0 772.99 46.77 0. 1.0000 0. -8 8 0 519.53 48.71 0. 1.0000 0. 8 -8 0 513.97 43.04 0. 1.0000 0. 8 -8 0 516.58 51.11 0. 1.0000 0. -8 8 0 565.57 46.61 0. 1.0000 0. 10 -8 0 313.76 54.22 0. 1.0000 0. -10 8 0 134.28 74.90 0. 1.0000 0. 10 -8 0 12.37 45.93 0. 1.0000 0. -10 8 0 159.35 29.38 0. 1.0000 0. 3 -9 0 503.84 40.36 0. 1.0000 0. -3 9 0 562.05 36.55 0. 1.0000 0. 5 -9 0 610.54 42.16 0. 1.0000 0. 5 -9 0 618.18 40.11 0. 1.0000 0. 5 -9 0 587.13 42.58 0. 1.0000 0. -5 9 0 641.54 44.92 0. 1.0000 0. -5 9 0 640.30 44.62 0. 1.0000 0. 7 -9 0 261.60 34.24 0. 1.0000 0. -7 9 0 330.05 43.45 0. 1.0000 0. 7 -9 0 269.44 37.50 0. 1.0000 0. -7 9 0 406.23 49.33 0. 1.0000 0. 7 -9 0 201.39 50.96 0. 1.0000 0. 9 -9 0 1213.12 60.06 0. 1.0000 0. 9 -9 0 976.05 113.24 0. 1.0000 0. -9 9 0 951.87 69.39 0. 1.0000 0. 9 -9 0 1092.32 58.36 0. 1.0000 0. 11 -9 0 167.58 53.66 0. 1.0000 0. -4 10 0 518.80 44.24 0. 1.0000 0. -4 10 0 558.69 56.32 0. 1.0000 0. 4 -10 0 502.60 41.41 0. 1.0000 0. 6 -10 0 237.76 32.70 0. 1.0000 0. -6 10 0 356.21 44.42 0. 1.0000 0. 6 -10 0 255.00 45.51 0. 1.0000 0. -6 10 0 251.91 37.36 0. 1.0000 0. 6 -10 0 320.26 40.55 0. 1.0000 0. -8 10 0 467.72 50.56 0. 1.0000 0. 8 -10 0 356.81 69.95 0. 1.0000 0. 8 -10 0 450.69 49.95 0. 1.0000 0. -8 10 0 439.02 60.17 0. 1.0000 0. 8 -10 0 535.29 57.86 0. 1.0000 0. -10 10 0 435.41 59.69 0. 1.0000 0. 10 -10 0 293.47 53.31 0. 1.0000 0. 10 -10 0 299.65 45.79 0. 1.0000 0. -3 11 0 446.83 47.03 0. 1.0000 0. -5 11 0 216.48 37.17 0. 1.0000 0. 5 -11 0 184.31 45.02 0. 1.0000 0. -5 11 0 227.01 44.40 0. 1.0000 0. 5 -11 0 230.97 40.82 0. 1.0000 0. 7 -11 0 326.15 61.17 0. 1.0000 0. 7 -11 0 404.38 49.07 0. 1.0000 0. 7 -11 0 355.85 43.89 0. 1.0000 0. -7 11 0 242.38 40.80 0. 1.0000 0. -7 11 0 345.76 43.46 0. 1.0000 0. -9 11 0 209.44 53.66 0. 1.0000 0. 9 -11 0 240.27 41.94 0. 1.0000 0. 9 -11 0 342.70 57.19 0. 1.0000 0. 11 -11 0 347.84 62.00 0. 1.0000 0. -11 11 0 329.27 70.52 0. 1.0000 0. 11 -11 0 317.29 59.19 0. 1.0000 0. -4 12 0 192.99 43.07 0. 1.0000 0. -6 12 0 4869.62 145.84 0. 1.0000 0. 8 -12 0 288.11 58.37 0. 1.0000 0. -8 12 0 312.52 53.73 0. 1.0000 0. 8 -12 0 211.05 43.29 0. 1.0000 0. 10 -12 0 167.35 42.80 0. 1.0000 0. -10 12 0 263.62 60.02 0. 1.0000 0. -5 13 0 315.08 51.54 0. 1.0000 0. 5 -13 0 265.17 51.35 0. 1.0000 0. -7 13 0 203.07 50.84 0. 1.0000 0. 7 -13 0 211.72 43.30 0. 1.0000 0. -9 13 0 312.65 60.57 0. 1.0000 0. 9 -13 0 352.82 48.14 0. 1.0000 0. 9 -13 0 423.23 70.78 0. 1.0000 0. -6 14 0 209.27 53.14 0. 1.0000 0. 8 -14 0 168.97 50.46 0. 1.0000 0. 8 -14 0 283.74 64.46 0. 1.0000 0. -8 14 0 335.10 59.72 0. 1.0000 0. -5 15 0 55.59 80.48 0. 1.0000 0. 7 -15 0 178.92 46.36 0. 1.0000 0. 7 -15 0 325.86 71.14 0. 1.0000 0. -7 15 0 242.77 56.57 0. 1.0000 0. -6 16 0 125.04 54.65 0. 1.0000 0. 3 -1 1 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363.25 48.17 0. 1.0000 0. -2 0 -7 348.29 38.09 0. 1.0000 0. -4 0 -7 190.84 46.90 0. 1.0000 0. 1 -1 7 1181.81 65.29 0. 1.0000 0. -1 1 -7 1246.16 56.68 0. 1.0000 0. -3 -1 -7 249.48 41.94 0. 1.0000 0. 3 -1 7 127.17 45.68 0. 1.0000 0. -3 1 7 236.13 43.83 0. 1.0000 0. 3 -1 -7 222.77 36.93 0. 1.0000 0. 3 -1 -7 255.69 34.69 0. 1.0000 0. -3 1 -7 180.44 41.44 0. 1.0000 0. 5 -1 7 100.36 51.30 0. 1.0000 0. -5 -1 -7 58.51 44.15 0. 1.0000 0. -5 1 -7 85.49 45.24 0. 1.0000 0. 0 -2 7 505.21 47.83 0. 1.0000 0. 0 2 -7 467.42 46.81 0. 1.0000 0. -2 2 7 1113.45 82.04 0. 1.0000 0. -2 -2 -7 1082.37 79.50 0. 1.0000 0. 2 -2 7 1047.83 73.36 0. 1.0000 0. -2 2 -7 1102.75 59.96 0. 1.0000 0. 2 -2 -7 1163.34 49.48 0. 1.0000 0. -4 2 7 156.05 40.40 0. 1.0000 0. 4 -2 7 119.97 53.80 0. 1.0000 0. -4 -2 -7 124.49 44.04 0. 1.0000 0. 4 -2 -7 158.77 36.39 0. 1.0000 0. 4 -2 -7 186.55 33.78 0. 1.0000 0. -4 2 -7 112.87 45.34 0. 1.0000 0. 6 -2 7 145.05 57.05 0. 1.0000 0. 6 -2 -7 53.47 22.34 0. 1.0000 0. -6 2 -7 64.33 47.79 0. 1.0000 0. 1 -3 7 294.42 46.29 0. 1.0000 0. -1 -3 7 335.22 45.95 0. 1.0000 0. 1 -3 -7 377.61 39.60 0. 1.0000 0. -1 3 -7 396.19 53.34 0. 1.0000 0. -3 -3 -7 562.03 61.62 0. 1.0000 0. 3 -3 7 648.05 71.02 0. 1.0000 0. -3 3 7 648.52 54.71 0. 1.0000 0. 3 -3 -7 661.82 47.25 0. 1.0000 0. 3 -3 -7 632.88 51.12 0. 1.0000 0. -3 3 -7 601.45 61.85 0. 1.0000 0. 5 -3 7 195.37 57.57 0. 1.0000 0. -5 3 7 176.46 43.33 0. 1.0000 0. -5 3 -7 21.10 44.89 0. 1.0000 0. 5 -3 -7 57.77 31.84 0. 1.0000 0. 5 -3 -7 105.67 39.20 0. 1.0000 0. 7 -3 7 165.46 64.85 0. 1.0000 0. 7 -3 -7 124.74 42.41 0. 1.0000 0. 7 -3 -7 70.19 29.75 0. 1.0000 0. -7 3 -7 144.14 53.89 0. 1.0000 0. 0 -4 7 312.62 41.67 0. 1.0000 0. 0 4 -7 313.01 45.87 0. 1.0000 0. -2 4 7 217.01 43.32 0. 1.0000 0. 2 -4 7 278.10 49.06 0. 1.0000 0. 2 -4 -7 366.03 46.13 0. 1.0000 0. -2 4 -7 251.10 43.69 0. 1.0000 0. 2 -4 -7 218.41 35.61 0. 1.0000 0. -4 4 7 591.22 55.80 0. 1.0000 0. 4 -4 7 506.79 62.96 0. 1.0000 0. -4 4 -7 395.94 54.49 0. 1.0000 0. 4 -4 -7 606.75 53.42 0. 1.0000 0. 4 -4 -7 514.68 50.24 0. 1.0000 0. -6 4 7 152.04 45.43 0. 1.0000 0. 6 -4 7 192.81 65.36 0. 1.0000 0. 6 -4 -7 144.54 36.61 0. 1.0000 0. 6 -4 -7 67.76 41.14 0. 1.0000 0. -6 4 -7 40.73 50.97 0. 1.0000 0. 8 -4 7 136.20 70.63 0. 1.0000 0. 8 -4 -7 100.50 49.74 0. 1.0000 0. -8 4 -7 119.11 60.00 0. 1.0000 0. 8 -4 -7 96.56 34.12 0. 1.0000 0. -1 5 7 306.24 44.11 0. 1.0000 0. 1 -5 7 161.04 40.92 0. 1.0000 0. -1 5 -7 214.72 42.45 0. 1.0000 0. 1 -5 -7 168.08 39.33 0. 1.0000 0. 3 -5 7 200.62 52.16 0. 1.0000 0. -3 5 -7 200.90 44.07 0. 1.0000 0. 5 -5 7 656.47 74.74 0. 1.0000 0. -5 5 7 562.46 60.04 0. 1.0000 0. -5 5 -7 498.98 61.43 0. 1.0000 0. 5 -5 -7 689.82 62.31 0. 1.0000 0. 5 -5 -7 580.30 52.29 0. 1.0000 0. 7 -5 7 94.37 75.61 0. 1.0000 0. -7 5 7 105.30 46.48 0. 1.0000 0. 7 -5 -7 -13.64 40.06 0. 1.0000 0. 7 -5 -7 62.48 39.40 0. 1.0000 0. -7 5 -7 39.77 49.43 0. 1.0000 0. 9 -5 7 47.33 65.78 0. 1.0000 0. -9 5 -7 41.84 54.20 0. 1.0000 0. 9 -5 -7 22.42 35.46 0. 1.0000 0. 9 -5 -7 11.34 52.47 0. 1.0000 0. 0 6 -7 17.36 53.73 0. 1.0000 0. 0 6 7 124.13 39.05 0. 1.0000 0. -2 6 7 175.16 43.24 0. 1.0000 0. 2 -6 7 146.95 48.34 0. 1.0000 0. 2 -6 -7 167.23 44.93 0. 1.0000 0. -2 6 -7 134.21 39.18 0. 1.0000 0. 2 -6 -7 103.37 37.87 0. 1.0000 0. 4 -6 7 247.61 57.89 0. 1.0000 0. -4 6 7 219.94 46.42 0. 1.0000 0. -4 6 -7 170.44 49.84 0. 1.0000 0. 4 -6 -7 194.31 37.56 0. 1.0000 0. 4 -6 -7 337.09 49.74 0. 1.0000 0. -6 6 7 148.13 46.79 0. 1.0000 0. 6 -6 7 324.24 68.41 0. 1.0000 0. 6 -6 -7 265.95 40.97 0. 1.0000 0. 6 -6 -7 227.43 50.25 0. 1.0000 0. -6 6 -7 194.76 63.84 0. 1.0000 0. -8 6 7 23.17 57.63 0. 1.0000 0. 8 -6 7 93.89 84.53 0. 1.0000 0. 8 -6 -7 104.24 52.05 0. 1.0000 0. 8 -6 -7 12.66 49.35 0. 1.0000 0. -8 6 -7 -24.76 55.79 0. 1.0000 0. 1 -7 7 128.70 47.95 0. 1.0000 0. -1 7 7 184.53 43.41 0. 1.0000 0. -1 7 -7 199.58 52.79 0. 1.0000 0. 1 -7 -7 159.61 41.24 0. 1.0000 0. -3 7 7 77.89 45.85 0. 1.0000 0. 3 -7 7 246.20 58.57 0. 1.0000 0. 3 -7 -7 217.96 38.41 0. 1.0000 0. -3 7 -7 150.05 51.08 0. 1.0000 0. 3 -7 -7 366.66 52.16 0. 1.0000 0. 5 -7 7 113.74 65.97 0. 1.0000 0. -5 7 7 86.92 47.29 0. 1.0000 0. -5 7 -7 14.73 53.44 0. 1.0000 0. 5 -7 -7 137.55 51.42 0. 1.0000 0. 5 -7 -7 137.12 38.25 0. 1.0000 0. -7 7 7 214.73 51.05 0. 1.0000 0. 7 -7 7 143.65 75.33 0. 1.0000 0. 7 -7 -7 259.33 53.02 0. 1.0000 0. -7 7 -7 90.69 67.71 0. 1.0000 0. 7 -7 -7 199.74 44.59 0. 1.0000 0. 2 -8 7 212.48 52.41 0. 1.0000 0. -2 8 7 170.62 43.62 0. 1.0000 0. 2 -8 -7 249.04 49.71 0. 1.0000 0. -2 8 -7 256.51 54.96 0. 1.0000 0. -4 8 7 86.45 51.16 0. 1.0000 0. 4 -8 7 47.12 59.86 0. 1.0000 0. -4 8 -7 112.67 56.16 0. 1.0000 0. 4 -8 -7 168.27 50.44 0. 1.0000 0. 4 -8 -7 97.29 39.27 0. 1.0000 0. 6 -8 7 134.70 70.68 0. 1.0000 0. -6 8 7 127.14 51.47 0. 1.0000 0. -6 8 -7 46.49 60.54 0. 1.0000 0. 6 -8 -7 89.98 42.02 0. 1.0000 0. 6 -8 -7 168.93 56.85 0. 1.0000 0. 8 -8 7 171.17 93.34 0. 1.0000 0. -8 8 7 137.36 56.33 0. 1.0000 0. 8 -8 -7 206.66 56.10 0. 1.0000 0. 8 -8 -7 186.71 47.20 0. 1.0000 0. -8 8 -7 72.38 65.79 0. 1.0000 0. -1 9 7 124.35 47.25 0. 1.0000 0. -3 9 7 101.27 53.73 0. 1.0000 0. 3 -9 7 42.86 53.24 0. 1.0000 0. -3 9 -7 27.47 58.90 0. 1.0000 0. 3 -9 -7 91.87 45.58 0. 1.0000 0. 3 -9 -7 84.38 44.68 0. 1.0000 0. 5 -9 7 21.12 64.20 0. 1.0000 0. -5 9 7 129.94 56.05 0. 1.0000 0. -5 9 -7 103.11 60.42 0. 1.0000 0. 5 -9 -7 119.79 60.47 0. 1.0000 0. 5 -9 -7 183.56 47.83 0. 1.0000 0. 7 -9 7 119.76 79.85 0. 1.0000 0. -7 9 7 80.81 57.52 0. 1.0000 0. 7 -9 -7 35.68 58.63 0. 1.0000 0. -7 9 -7 -35.83 60.48 0. 1.0000 0. 7 -9 -7 101.77 46.86 0. 1.0000 0. -2 10 7 59.76 49.68 0. 1.0000 0. 2 -10 7 154.53 57.75 0. 1.0000 0. -2 10 -7 209.27 77.82 0. 1.0000 0. 4 -10 7 61.67 65.08 0. 1.0000 0. -4 10 7 148.08 55.94 0. 1.0000 0. -4 10 -7 99.66 61.02 0. 1.0000 0. 4 -10 -7 198.54 56.05 0. 1.0000 0. 4 -10 -7 -1.56 44.92 0. 1.0000 0. 6 -10 7 97.62 75.77 0. 1.0000 0. -6 10 7 43.35 60.48 0. 1.0000 0. 6 -10 -7 11.60 46.44 0. 1.0000 0. -6 10 -7 19.80 63.90 0. 1.0000 0. 6 -10 -7 89.69 62.62 0. 1.0000 0. -3 11 7 209.12 59.47 0. 1.0000 0. 3 -11 7 71.26 60.62 0. 1.0000 0. 3 -11 -7 99.99 62.29 0. 1.0000 0. -3 11 -7 125.94 81.82 0. 1.0000 0. -5 11 7 22.88 62.63 0. 1.0000 0. 5 -11 7 152.45 70.40 0. 1.0000 0. 5 -11 -7 29.40 49.59 0. 1.0000 0. 5 -11 -7 127.18 57.62 0. 1.0000 0. -5 11 -7 135.02 65.52 0. 1.0000 0. -4 12 7 106.98 65.66 0. 1.0000 0. 4 -12 -7 125.55 60.51 0. 1.0000 0. -4 0 -8 3.44 42.86 0. 1.0000 0. 3 -1 8 10.54 52.07 0. 1.0000 0. -3 1 -8 20.14 44.61 0. 1.0000 0. 5 -1 8 37.89 39.43 0. 1.0000 0. -5 -1 -8 -14.36 44.39 0. 1.0000 0. -5 1 -8 -3.53 45.74 0. 1.0000 0. 2 -2 8 217.80 53.11 0. 1.0000 0. -2 2 -8 224.73 46.21 0. 1.0000 0. 4 -2 8 -18.20 60.48 0. 1.0000 0. -4 2 -8 43.83 51.81 0. 1.0000 0. 6 -2 8 70.80 54.93 0. 1.0000 0. -6 2 -8 11.71 48.59 0. 1.0000 0. 6 -2 -8 28.29 45.54 0. 1.0000 0. 1 -3 8 -23.16 44.87 0. 1.0000 0. -1 3 -8 -34.47 39.70 0. 1.0000 0. 3 -3 8 314.87 59.01 0. 1.0000 0. -5 3 8 -36.19 48.12 0. 1.0000 0. 5 -3 8 -4.11 63.46 0. 1.0000 0. 5 -3 -8 -3.02 41.02 0. 1.0000 0. -5 3 -8 15.94 49.54 0. 1.0000 0. 5 -3 -8 -44.83 43.23 0. 1.0000 0. 7 -3 8 -114.01 66.35 0. 1.0000 0. -7 3 -8 -54.26 50.13 0. 1.0000 0. 7 -3 -8 -1.37 48.25 0. 1.0000 0. 0 -4 8 -29.42 45.36 0. 1.0000 0. 0 4 -8 31.85 49.14 0. 1.0000 0. 2 -4 8 7.50 49.06 0. 1.0000 0. -2 4 -8 37.45 47.59 0. 1.0000 0. -4 4 8 156.31 44.47 0. 1.0000 0. 4 -4 8 266.79 63.88 0. 1.0000 0. 4 -4 -8 269.24 49.84 0. 1.0000 0. 4 -4 -8 253.25 38.80 0. 1.0000 0. -4 4 -8 147.34 48.15 0. 1.0000 0. 6 -4 8 42.33 75.23 0. 1.0000 0. -6 4 8 -22.86 51.14 0. 1.0000 0. -6 4 -8 15.02 55.08 0. 1.0000 0. 6 -4 -8 81.92 45.18 0. 1.0000 0. 6 -4 -8 55.45 43.10 0. 1.0000 0. 8 -4 8 135.41 59.72 0. 1.0000 0. 8 -4 -8 -123.70 52.72 0. 1.0000 0. -8 4 -8 -1.43 56.37 0. 1.0000 0. 1 -5 8 68.99 50.45 0. 1.0000 0. -1 5 -8 38.26 47.53 0. 1.0000 0. -1 -5 8 14.24 43.02 0. 1.0000 0. 3 -5 8 -9.11 59.41 0. 1.0000 0. -3 5 8 -3.99 47.11 0. 1.0000 0. 3 -5 -8 31.39 52.78 0. 1.0000 0. -3 5 -8 43.36 43.33 0. 1.0000 0. 3 -5 -8 7.73 34.87 0. 1.0000 0. -5 5 8 354.22 49.20 0. 1.0000 0. 5 -5 8 324.19 72.45 0. 1.0000 0. -5 5 -8 290.69 57.33 0. 1.0000 0. 5 -5 -8 358.97 59.14 0. 1.0000 0. 5 -5 -8 350.16 43.30 0. 1.0000 0. -7 5 8 -29.44 53.32 0. 1.0000 0. 7 -5 8 74.46 79.58 0. 1.0000 0. 7 -5 -8 -16.80 51.62 0. 1.0000 0. 7 -5 -8 34.87 49.31 0. 1.0000 0. -7 5 -8 -12.11 57.19 0. 1.0000 0. 0 -6 8 -42.25 46.26 0. 1.0000 0. -2 6 8 27.11 60.71 0. 1.0000 0. 2 -6 8 8.21 53.08 0. 1.0000 0. -2 6 -8 0.97 47.01 0. 1.0000 0. 2 -6 -8 91.89 51.51 0. 1.0000 0. 2 -6 -8 9.91 36.81 0. 1.0000 0. -4 6 8 55.83 48.44 0. 1.0000 0. 4 -6 8 123.87 66.81 0. 1.0000 0. -4 6 -8 55.55 52.88 0. 1.0000 0. 4 -6 -8 206.28 56.30 0. 1.0000 0. 4 -6 -8 122.82 40.02 0. 1.0000 0. 6 -6 8 78.61 77.65 0. 1.0000 0. -6 6 8 14.07 49.60 0. 1.0000 0. 6 -6 -8 106.96 44.68 0. 1.0000 0. 6 -6 -8 52.93 57.15 0. 1.0000 0. -6 6 -8 -21.89 63.80 0. 1.0000 0. -1 7 8 -20.85 72.28 0. 1.0000 0. 1 -7 8 65.44 45.82 0. 1.0000 0. -1 7 -8 79.45 61.45 0. 1.0000 0. 3 -7 8 173.26 60.59 0. 1.0000 0. -3 7 8 118.49 49.21 0. 1.0000 0. 3 -7 -8 188.76 50.86 0. 1.0000 0. -3 7 -8 89.26 46.74 0. 1.0000 0. 3 -7 -8 84.60 39.80 0. 1.0000 0. 5 -7 8 126.25 76.21 0. 1.0000 0. -5 7 8 93.74 58.80 0. 1.0000 0. -5 7 -8 54.74 65.50 0. 1.0000 0. 5 -7 -8 30.76 46.47 0. 1.0000 0. 5 -7 -8 46.80 55.11 0. 1.0000 0. -2 8 8 53.80 50.10 0. 1.0000 0. 2 -8 8 60.42 53.98 0. 1.0000 0. -2 8 -8 26.83 59.81 0. 1.0000 0. 2 -8 -8 95.31 53.69 0. 1.0000 0. 2 -8 -8 28.21 45.51 0. 1.0000 0. 4 -8 8 100.35 65.97 0. 1.0000 0. -4 8 8 -45.81 64.38 0. 1.0000 0. 4 -8 -8 2.67 50.44 0. 1.0000 0. -4 8 -8 76.66 62.19 0. 1.0000 0. 4 -8 -8 84.60 64.08 0. 1.0000 0. -6 8 8 -114.85 52.44 0. 1.0000 0. 6 -8 8 18.09 73.80 0. 1.0000 0. 6 -8 -8 10.53 56.98 0. 1.0000 0. -6 8 -8 -67.32 64.37 0. 1.0000 0. 1 -9 8 34.12 54.02 0. 1.0000 0. -1 9 8 -7.17 46.89 0. 1.0000 0. -3 9 8 -85.27 53.83 0. 1.0000 0. 3 -9 8 -83.83 62.54 0. 1.0000 0. 3 -9 -8 -18.78 41.96 0. 1.0000 0. 3 -9 -8 55.49 53.39 0. 1.0000 0. -3 9 -8 35.40 63.44 0. 1.0000 0. 5 -9 8 78.08 71.13 0. 1.0000 0. -5 9 8 0.33 57.32 0. 1.0000 0. -5 9 -8 48.53 65.07 0. 1.0000 0. 5 -9 -8 40.99 64.94 0. 1.0000 0. -2 10 8 -56.67 50.26 0. 1.0000 0. 2 -10 8 52.13 55.76 0. 1.0000 0. -5 1 -9 127.20 53.48 0. 1.0000 0. 4 -2 9 213.20 69.38 0. 1.0000 0. -4 2 -9 210.87 57.21 0. 1.0000 0. -6 2 -9 49.31 52.53 0. 1.0000 0. 3 -3 9 124.16 64.32 0. 1.0000 0. -3 3 -9 16.73 50.70 0. 1.0000 0. 5 -3 9 170.45 77.08 0. 1.0000 0. -5 3 -9 81.16 59.97 0. 1.0000 0. 2 -4 9 249.54 63.20 0. 1.0000 0. -2 4 -9 245.26 51.59 0. 1.0000 0. 4 -4 9 -30.93 72.47 0. 1.0000 0. -4 4 -9 46.23 60.48 0. 1.0000 0. 1 -5 9 284.21 60.15 0. 1.0000 0. -1 5 -9 322.31 61.31 0. 1.0000 0. 3 -5 9 303.22 78.38 0. 1.0000 0. 5 -5 9 59.41 75.41 0. 1.0000 0. -5 5 -9 65.86 63.46 0. 1.0000 0. 0 -6 9 216.85 57.01 0. 1.0000 0. 2 -6 9 244.07 65.70 0. 1.0000 0. -2 6 -9 202.87 61.91 0. 1.0000 0. 4 -6 9 80.82 71.43 0. 1.0000 0. -4 6 -9 87.30 60.87 0. 1.0000 0. 1 -7 9 219.03 62.65 0. 1.0000 0. -1 7 -9 212.53 70.10 0. 1.0000 0. 3 -7 9 180.51 63.67 0. 1.0000 0. -3 7 -9 17.99 59.96 0. 1.0000 0. 0 -8 9 -75.92 59.53 0. 1.0000 0. -512 # 2039 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 0.1523(3) 0.0367 1.0000 Uani S T . . . . O1 O 0.0987(9) 0.0857(6) 0.1211(9) 0.0520 1.0000 Uani D U . . . . C1 C 0.1244 0.1127 0.0000 0.0514 1.0000 Uani D U . . . . C2 C 0.1933 0.1808 0.0000 0.0491 1.0000 Uani D U . . . . C3 C 0.2172(15) 0.2186(10) 0.1227(12) 0.0650 1.0000 Uani D U . . . . N1 N 0.0000 0.0000 0.3668(19) 0.0314 1.0000 Uani DS TU . . . . C5 C 0.071(2) 0.0552(18) 0.4212(4) 0.0350 0.3750 Uani D U . . . . C4 C 0.102(3) 0.0000 0.4213(5) 0.0350 0.3750 Uani DS U . . . . C7 C 0.410(5) -0.0000 0.0000 0.1701 1.0000 Uani DS U . . . . C8 C 0.4490(14) 0.074(2) -0.0000 0.1751 1.0000 Uani DS TU . . . . C9 C 0.5000 0.2003(5) 0.358(3) 0.30(4) 0.5000 Uiso DS U . . . . C10 C 0.5863(19) 0.2002(3) 0.428(2) 0.30(4) 0.5000 Uiso D U . . . . C6 C -0.0000 0.0775(19) 0.4212(5) 0.0333 0.3750 Uani DS U . . . . H31 H 0.1925 0.1986 0.2075 0.0745 1.0000 Uiso R . . . . . H71 H 0.3407 -0.0000 0.0000 0.2328 1.0000 Uiso RS . . . . . H81 H 0.4150 0.1231 -0.0000 0.2360 1.0000 Uiso RS . . . . . H61 H -0.0565 0.1035 0.3890 0.0403 0.3750 Uiso R . . . . . H62 H 0.0590 0.1035 0.3890 0.0403 0.3750 Uiso R . . . . . H51 H 0.1356 0.0420 0.3889 0.0396 0.3750 Uiso R . . . . . H52 H 0.0520 0.1079 0.3889 0.0396 0.3750 Uiso . . . . . . H41 H 0.1326 0.0461 0.3889 0.0404 0.3750 Uiso . . . . . . H42 H 0.1339 -0.0474 0.3889 0.0404 0.3750 Uiso R . . . . . H91 H 0.5000 0.2004 0.2601 0.4088 0.5000 Uiso RS . . . . . H101 H 0.6470 0.2002 0.3793 0.4089 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 0.066(4) 0.028(3) 0.0153(17) 0.0000 0.0000 0.0000 O1 0.041(10) 0.071(9) 0.044(4) 0.002(4) 0.008(5) -0.010(4) C1 0.0696 0.0454 0.0393 0.0000 0.0000 -0.0101 C2 0.0697 0.0469 0.0309 0.0000 0.0000 -0.0119 C3 0.109(14) 0.059(12) 0.027(4) 0.008(5) -0.010(7) -0.031(7) N1 0.0239(13) 0.0425(14) 0.028(4) 0.0000 0.0000 0.0000 C5 0.040(18) 0.036(16) 0.024(8) 0.003(7) -0.001(7) -0.003(6) C4 0.036(18) 0.040(18) 0.025(11) 0.0000 0.002(6) 0.0000 C7 0.10(5) 0.23(6) 0.17(3) 0.0000 0.0000 0.0000 C8 0.11(5) 0.22(6) 0.18(2) 0.0000 0.0000 0.009(8) C9 0.33(14) 0.28(6) 0.22(6) 0.03(3) 0.0000 0.0000 C10 0.33(14) 0.29(6) 0.22(6) 0.018(16) -0.000(8) -0.03(2) C6 0.043(19) 0.033(16) 0.022(10) 0.000(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 81.3(3) yes Zn1 2_555 Zn1 . O1 13_555 81.3(3) yes O1 5_555 Zn1 . O1 13_555 93.4(7) yes Zn1 2_555 Zn1 . O1 9_555 81.3(3) yes O1 5_555 Zn1 . O1 9_555 162.6(5) yes O1 13_555 Zn1 . O1 9_555 84.0(7) yes Zn1 2_555 Zn1 . O1 . 81.3(3) yes O1 5_555 Zn1 . O1 . 84.0(7) yes O1 13_555 Zn1 . O1 . 162.6(5) yes O1 9_555 Zn1 . O1 . 93.4(7) yes Zn1 2_555 Zn1 . N1 . 179.99 yes O1 5_555 Zn1 . N1 . 98.7(3) yes O1 13_555 Zn1 . N1 . 98.7(3) yes O1 9_555 Zn1 . N1 . 98.7(3) yes O1 . Zn1 . N1 . 98.7(3) yes Zn1 . O1 . C1 . 124.8(6) yes O1 . C1 . O1 14_555 127.6(9) yes O1 . C1 . C2 . 116.2(4) yes O1 14_555 C1 . C2 . 116.2(4) yes C1 . C2 . C3 14_555 120.4(5) yes C1 . C2 . C3 . 120.4(5) yes C3 14_555 C2 . C3 . 117.5(10) yes C3 15_555 C3 . C2 . 120.3(7) yes C3 15_555 C3 . H31 . 120.1 no C2 . C3 . H31 . 119.4 no C4 5_555 N1 . C5 5_555 41.2(16) yes C4 5_555 N1 . C5 9_555 119.5(17) yes C5 5_555 N1 . C5 9_555 137.2(17) yes C4 5_555 N1 . C5 13_555 41.2(16) yes C5 5_555 N1 . C5 13_555 81(3) yes C5 9_555 N1 . C5 13_555 84(3) yes C4 5_555 N1 . C6 9_555 82.4(6) yes C5 5_555 N1 . C6 9_555 117.9(17) yes C5 9_555 N1 . C6 9_555 42.3(16) yes C5 13_555 N1 . C6 9_555 42.3(16) yes C4 5_555 N1 . Zn1 . 110.9(9) yes C5 5_555 N1 . Zn1 . 111.4(8) yes C5 9_555 N1 . Zn1 . 111.4(8) yes C5 13_555 N1 . Zn1 . 111.4(8) yes C6 9_555 N1 . Zn1 . 111.8(9) yes C4 5_555 N1 . C5 . 119.5(17) yes C5 5_555 N1 . C5 . 84(3) yes C5 9_555 N1 . C5 . 81(3) yes C5 13_555 N1 . C5 . 137.2(17) yes C6 9_555 N1 . C5 . 117.9(17) yes C4 5_555 N1 . C4 . 138.3(18) yes C5 5_555 N1 . C4 . 119.5(17) yes C5 9_555 N1 . C4 . 41.2(16) yes C5 13_555 N1 . C4 . 119.5(17) yes C6 9_555 N1 . C4 . 82.4(6) yes C4 5_555 N1 . C6 . 82.4(6) yes C5 5_555 N1 . C6 . 42.3(16) yes C5 9_555 N1 . C6 . 117.9(17) yes C5 13_555 N1 . C6 . 117.9(17) yes C6 9_555 N1 . C6 . 136.5(18) yes Zn1 . N1 . C5 . 111.4(8) yes Zn1 . N1 . C4 . 110.9(9) yes C5 . N1 . C4 . 41.2(16) yes Zn1 . N1 . C6 . 111.8(9) yes C5 . N1 . C6 . 42.3(16) yes C4 . N1 . C6 . 82.4(6) yes C5 14_556 C5 . N1 . 111.4(8) yes C5 14_556 C5 . H42 9_555 109.8 no N1 . C5 . H42 9_555 113.7 no C5 14_556 C5 . H61 5_555 110.3 no N1 . C5 . H61 5_555 108.9 no H42 9_555 C5 . H61 5_555 102.3 no C5 14_556 C5 . H62 . 110.4 no N1 . C5 . H62 . 110.6 no H42 9_555 C5 . H62 . 100.3 no H61 5_555 C5 . H62 . 2.2 no C5 14_556 C5 . H51 . 109.0 no N1 . C5 . H51 . 109.9 no H42 9_555 C5 . H51 . 5.3 no H61 5_555 C5 . H51 . 107.3 no H62 . C5 . H51 . 105.3 no C5 14_556 C5 . H52 . 108.5 no N1 . C5 . H52 . 107.7 no H42 9_555 C5 . H52 . 105.3 no H61 5_555 C5 . H52 . 3.0 no H62 . C5 . H52 . 5.0 no C5 14_556 C5 . H41 . 110.1 no N1 . C5 . H41 . 112.3 no H42 9_555 C5 . H41 . 1.5 no H61 5_555 C5 . H41 . 103.6 no H62 . C5 . H41 . 101.6 no H51 . C5 . H52 . 110.3 no H51 . C5 . H41 . 3.8 no H52 . C5 . H41 . 106.5 no C4 14_556 C4 . N1 . 110.9(9) yes C4 14_556 C4 . H42 9_555 108.9 no N1 . C4 . H42 9_555 107.8 no C4 14_556 C4 . H41 9_555 109.4 no N1 . C4 . H41 9_555 107.2 no H42 9_555 C4 . H41 9_555 112.7 no C4 14_556 C4 . H51 9_555 110.3 no N1 . C4 . H51 9_555 110.5 no H42 9_555 C4 . H51 9_555 108.5 no H41 9_555 C4 . H51 9_555 4.5 no C4 14_556 C4 . H51 . 110.3 no N1 . C4 . H51 . 110.5 no H42 9_555 C4 . H51 . 4.3 no H41 9_555 C4 . H51 . 108.5 no H51 9_555 C4 . H51 . 104.2 no C4 14_556 C4 . H41 . 109.4 no N1 . C4 . H41 . 107.2 no H42 9_555 C4 . H41 . 0.6 no H41 9_555 C4 . H41 . 112.7 no H51 9_555 C4 . H41 . 108.5 no C4 14_556 C4 . H42 . 108.9 no N1 . C4 . H42 . 107.8 no H42 9_555 C4 . H42 . 112.7 no H41 9_555 C4 . H42 . 0.6 no H51 9_555 C4 . H42 . 4.3 no H51 . C4 . H41 . 4.5 no H51 . C4 . H42 . 108.5 no H41 . C4 . H42 . 112.7 no C8 6_555 C7 . C8 . 135(7) yes C8 6_555 C7 . H71 . 112.7 no C8 . C7 . H71 . 112.7 no C8 5_655 C8 . C7 . 113(3) yes C8 5_655 C8 . H81 . 119.0 no C7 . C8 . H81 . 128.3 no C10 5_655 C9 . C10 . 120.0(8) yes C10 5_655 C9 . H91 . 120.0 no C10 . C9 . H91 . 120.0 no C10 14_556 C10 . C9 . 120.0(4) yes C10 14_556 C10 . H101 . 120.0 no C9 . C10 . H101 . 120.0 no C6 14_556 C6 . N1 . 111.8(9) yes C6 14_556 C6 . H62 5_555 108.8 no N1 . C6 . H62 5_555 107.7 no C6 14_556 C6 . H61 5_555 109.4 no N1 . C6 . H61 5_555 108.3 no H62 5_555 C6 . H61 5_555 110.9 no C6 14_556 C6 . H52 5_555 109.6 no N1 . C6 . H52 5_555 113.1 no H62 5_555 C6 . H52 5_555 7.0 no H61 5_555 C6 . H52 5_555 104.4 no C6 14_556 C6 . H61 . 109.4 no N1 . C6 . H61 . 108.3 no H62 5_555 C6 . H61 . 1.2 no H61 5_555 C6 . H61 . 109.7 no H52 5_555 C6 . H61 . 5.9 no C6 14_556 C6 . H62 . 108.8 no N1 . C6 . H62 . 107.7 no H62 5_555 C6 . H62 . 112.1 no H61 5_555 C6 . H62 . 1.2 no H52 5_555 C6 . H62 . 105.6 no C6 14_556 C6 . H52 . 109.6 no N1 . C6 . H52 . 113.1 no H62 5_555 C6 . H52 . 105.6 no H61 5_555 C6 . H52 . 5.9 no H52 5_555 C6 . H52 . 99.0 no H61 . C6 . H62 . 110.9 no H61 . C6 . H52 . 104.4 no H62 . C6 . H52 . 7.0 no C6 . H61 . C5 5_555 68.4 no C6 . H62 . C5 . 67.4 no C5 . H51 . C4 . 66.8 no C5 . H52 . C6 . 65.3 no C4 . H41 . C5 . 67.5 no C4 . H42 . C5 9_555 65.9 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 2.945(6) yes Zn1 . O1 5_555 2.002(10) yes Zn1 . O1 13_555 2.002(10) yes Zn1 . O1 9_555 2.002(10) yes Zn1 . O1 . 2.002(10) yes Zn1 . N1 . 2.073(19) yes O1 . C1 . 1.305(9) yes C1 . C2 . 1.4876(2) yes C2 . C3 14_555 1.388(11) yes C2 . C3 . 1.388(11) yes C3 . C3 15_555 1.39(2) yes C3 . H31 . 0.948 no N1 . C4 5_555 1.48(3) yes N1 . C5 5_555 1.442(8) yes N1 . C5 9_555 1.442(8) yes N1 . C5 13_555 1.442(8) yes N1 . C6 9_555 1.42(3) yes N1 . C5 . 1.442(8) yes N1 . C4 . 1.48(3) yes N1 . C6 . 1.42(3) yes C5 . C5 14_556 1.523(9) yes C5 . H42 9_555 0.922 no C5 . H61 5_555 0.899 no C5 . H62 . 0.892 no C5 . H51 . 0.961 no C5 . H52 . 0.983 no C5 . H41 . 0.909 no C4 . C4 14_556 1.523(9) yes C4 . H42 9_555 0.967 no C4 . H41 9_555 0.942 no C4 . H51 9_555 0.904 no C4 . H51 . 0.904 no C4 . H41 . 0.942 no C4 . H42 . 0.967 no C7 . C8 6_555 1.37(3) yes C7 . C8 . 1.37(3) yes C7 . H71 . 0.943 no C8 . C8 5_655 1.39(4) yes C8 . H81 . 0.951 no C9 . C10 5_655 1.35(3) yes C9 . C10 . 1.35(3) yes C9 . H91 . 0.950 no C10 . C10 14_556 1.38(4) yes C10 . H101 . 0.950 no C6 . C6 14_556 1.524(9) yes C6 . H62 5_555 0.966 no C6 . H61 5_555 0.937 no C6 . H52 5_555 0.928 no C6 . H61 . 0.937 no C6 . H62 . 0.966 no C6 . H52 . 0.928 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 6 12 0 x . 3 1 1 x . 2 0 2 x . 6 2 2 x . 2 10 2 x .