#------------------------------------------------------------------------------ #$Date: 2015-10-09 11:22:32 +0300 (Fri, 09 Oct 2015) $ #$Revision: 161269 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/03/59/7035952.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_7035952 loop_ _publ_author_name 'Zhang, Xiuling' 'Zhang, Yong-Zheng' 'Zhang, Da-Shuai' 'Zhu, Baoyong' 'Li, Jian-Rong' _publ_section_title ; A hydrothermally stable Zn(ii)-based metal-organic framework: structural modulation and gas adsorption. ; _journal_issue 35 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 15697 _journal_page_last 15702 _journal_paper_doi 10.1039/c5dt01770j _journal_volume 44 _journal_year 2015 _chemical_formula_moiety 'C24 H13 N3 O10 Zn2' _chemical_formula_sum 'C24 H13 N3 O10 Zn2' _chemical_formula_weight 634.11 _space_group_crystal_system hexagonal _space_group_IT_number 176 _space_group_name_Hall '-P 6c' _space_group_name_H-M_alt 'P 63/m' _symmetry_space_group_name_Hall '-P 6c' _symmetry_space_group_name_H-M 'P 63/m' _atom_sites_solution_hydrogens geom _audit_creation_date 2015-07-21 _audit_creation_method ; Olex2 1.2-alpha (compiled 2015.07.16 svn.r3196 for OlexSys, GUI svn.r5065) ; _audit_update_record ; 2015-07-21 deposited with the CCDC. 2015-07-24 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 2 _cell_length_a 16.7612(16) _cell_length_b 16.7612(16) _cell_length_c 6.8980(9) _cell_measurement_reflns_used 5905 _cell_measurement_temperature 100(10) _cell_measurement_theta_max 74.5210 _cell_measurement_theta_min 5.2350 _cell_volume 1678.3(3) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 5.1688 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_details ; 1 omega -50.00 32.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -40.5000 38.0000 120.0000 82 2 omega -49.00 20.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -40.5000 38.0000 -90.0000 69 3 omega -62.00 37.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - -40.5000 19.0000 30.0000 99 4 omega 10.00 59.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 42.6040 -99.0000 30.0000 49 5 omega 64.00 95.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 42.6040 -122.0000 -117.0000 31 6 omega 28.00 74.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 42.6040 -125.0000 -180.0000 46 7 omega 46.00 88.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 106.3324 -30.0000 120.0000 42 8 omega 95.00 135.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 106.3324 -77.0000 -30.0000 40 9 omega 40.00 97.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 106.3324 -45.0000 -180.0000 57 10 omega 114.00 177.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 106.3324 15.0000 60.0000 63 11 omega 38.00 114.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 106.3324 -125.0000 -30.0000 76 12 omega 38.00 69.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 106.3324 -45.0000 90.0000 31 13 omega 69.00 94.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 106.3324 15.0000 60.0000 25 14 omega 28.00 54.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 106.3324 -94.0000 90.0000 26 15 omega 47.00 73.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 106.3324 -77.0000 -30.0000 26 16 omega 51.00 77.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 106.3324 -30.0000 -120.0000 26 17 omega 25.00 105.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 106.3324 -94.0000 -180.0000 80 18 omega 71.00 102.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 106.3324 -94.0000 90.0000 31 19 omega 39.00 105.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 106.3324 -94.0000 0.0000 66 20 omega 82.00 178.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 106.3324 45.0000 120.0000 96 21 omega 96.00 122.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 106.3324 30.0000 -60.0000 26 22 omega 153.00 178.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 106.3324 30.0000 -60.0000 25 23 omega 32.00 71.00 1.0000 10.0000 omega____ theta____ kappa____ phi______ frames - 106.3324 -30.0000 -30.0000 39 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0984929000 _diffrn_orient_matrix_UB_12 0.0237243000 _diffrn_orient_matrix_UB_13 0.0553124000 _diffrn_orient_matrix_UB_21 -0.0343614000 _diffrn_orient_matrix_UB_22 -0.1026994000 _diffrn_orient_matrix_UB_23 0.0368924000 _diffrn_orient_matrix_UB_31 0.0197006000 _diffrn_orient_matrix_UB_32 -0.0116611000 _diffrn_orient_matrix_UB_33 -0.2134310000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0520 _diffrn_reflns_av_unetI/netI 0.0151 _diffrn_reflns_laue_measured_fraction_full 0.998 _diffrn_reflns_laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 11987 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 67.064 _diffrn_reflns_theta_max 67.064 _diffrn_reflns_theta_min 5.278 _diffrn_source 'sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 2.181 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.67549 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear light colourless' _exptl_crystal_density_diffrn 1.255 _exptl_crystal_description needle _exptl_crystal_F_000 636 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.866 _refine_diff_density_min -0.770 _refine_diff_density_rms 0.104 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.124 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 73 _refine_ls_number_reflns 1091 _refine_ls_number_restraints 7 _refine_ls_restrained_S_all 1.131 _refine_ls_R_factor_all 0.0745 _refine_ls_R_factor_gt 0.0711 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0984P)^2^+4.4893P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1998 _refine_ls_wR_factor_ref 0.2018 _reflns_Friedel_coverage 0.000 _reflns_number_gt 983 _reflns_number_total 1091 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; 1.res created by SHELXL-2014/7 TITL 1 in P-1 New: P63/m CELL 1.54178 16.7612 16.7612 6.898 90 90 120 ZERR 2 0.0016 0.0016 0.0009 0 0 0 LATT 1 SYMM -Y+X,+X,0.5+Z SYMM -Y,+X-Y,+Z SYMM -X,-Y,0.5+Z SYMM +Y-X,-X,+Z SYMM +Y,-X+Y,0.5+Z SFAC C H N O Zn UNIT 48 26 6 20 4 DFIX 1.95 0.001 O3 Zn1 ISOR 0.01 0.001 O3 L.S. 20 PLAN 50 SIZE 0.18 0.02 0.02 TEMP -173(10) BOND $H CONF fmap 2 acta SHEL 999 0.837 OMIT -5 8 0 REM REM REM WGHT 0.098400 4.489300 FVAR 0.19772 ZN1 5 0.666667 0.333333 0.001896 10.33333 0.04314 0.04314 = 0.04206 0.00000 0.00000 0.02157 O2 4 0.126992 -0.046131 0.250000 10.50000 0.02722 0.03603 = 0.07077 0.00000 0.00000 0.01660 C6 1 0.064241 -0.019916 0.250000 10.50000 0.03802 0.04152 = 0.03887 0.00000 0.00000 0.02442 N1 3 0.090881 0.068901 0.250000 10.50000 0.03028 0.03332 = 0.04589 0.00000 0.00000 0.01454 C5 1 0.221601 0.021741 0.250000 10.50000 0.03757 0.03843 = 0.05691 0.00000 0.00000 0.02474 C2 1 0.406154 0.149409 0.250000 10.50000 0.03267 0.04341 = 0.08565 0.00000 0.00000 0.02033 C4 1 0.266113 0.052223 0.424342 11.00000 0.03772 0.07065 = 0.06107 -0.01127 0.00664 0.02052 AFIX 43 H4 2 0.233798 0.029566 0.543057 11.00000 -1.20000 AFIX 0 C3 1 0.358461 0.116241 0.423280 11.00000 0.05066 0.07113 = 0.06956 -0.01985 -0.00651 0.02665 AFIX 43 H3 2 0.390227 0.138189 0.542786 11.00000 -1.20000 AFIX 0 O1 4 0.544460 0.245361 0.086723 11.00000 0.04250 0.07921 = 0.12007 0.01795 0.00638 0.00669 C1 1 0.505335 0.218279 0.250000 10.50000 0.05367 0.05238 = 0.12064 0.00000 0.00000 0.03190 O3 4 0.616043 0.278752 -0.250000 10.16667 0.10418 0.10760 = 0.06410 0.00000 0.00000 0.02851 AFIX 43 H3A 2 0.561613 0.220065 -0.250000 10.16667 -1.20000 AFIX 0 HKLF 4 REM 1 in P-1 New: P63/m REM R1 = 0.0711 for 983 Fo > 4sig(Fo) and 0.0745 for all 1091 data REM 73 parameters refined using 7 restraints END WGHT 0.0981 4.6191 REM Highest difference peak 0.866, deepest hole -0.770, 1-sigma level 0.104 Q1 1 0.6445 0.2272 -0.2500 10.50000 0.05 0.87 Q2 1 0.6667 0.3333 0.1398 10.33333 0.05 0.78 Q3 1 0.6669 0.2934 -0.2500 10.50000 0.05 0.77 Q4 1 0.6667 0.3333 -0.1326 10.33333 0.05 0.64 Q5 1 0.6667 0.3333 0.2500 10.16667 0.05 0.52 Q6 1 0.0000 0.0000 0.4165 10.33333 0.05 0.45 Q7 1 0.2201 0.0642 0.2500 10.50000 0.05 0.42 Q8 1 0.0608 0.0760 0.2500 10.50000 0.05 0.34 Q9 1 0.5203 0.2730 0.1677 11.00000 0.05 0.33 Q10 1 0.0688 0.0211 0.2500 10.50000 0.05 0.31 Q11 1 0.0993 -0.0237 0.2500 10.50000 0.05 0.30 Q12 1 0.1277 -0.0446 0.1080 11.00000 0.05 0.30 Q13 1 0.3011 0.1171 0.4112 11.00000 0.05 0.29 Q14 1 0.1322 0.1628 0.2500 10.50000 0.05 0.29 Q15 1 0.5356 0.2422 0.0035 11.00000 0.05 0.29 Q16 1 0.6358 0.3674 -0.0021 11.00000 0.05 0.28 Q17 1 0.4010 0.1923 0.2500 10.50000 0.05 0.26 Q18 1 0.1635 0.0074 0.2500 10.50000 0.05 0.26 Q19 1 0.2481 0.0920 0.4018 11.00000 0.05 0.24 Q20 1 0.2156 -0.0572 0.5624 11.00000 0.05 0.23 Q21 1 0.5843 0.2647 0.1331 11.00000 0.05 0.21 Q22 1 0.5765 0.2997 0.1220 11.00000 0.05 0.21 Q23 1 0.3768 0.1686 0.5067 11.00000 0.05 0.21 Q24 1 0.3710 0.1689 0.3578 11.00000 0.05 0.20 Q25 1 0.3491 0.2068 0.4261 11.00000 0.05 0.20 Q26 1 0.1710 -0.0912 0.6066 11.00000 0.05 0.20 Q27 1 0.4416 0.1303 0.5381 11.00000 0.05 0.20 Q28 1 0.2508 0.0412 0.3511 11.00000 0.05 0.20 Q29 1 0.0889 0.0687 0.1629 11.00000 0.05 0.19 Q30 1 0.3762 0.1329 0.1789 11.00000 0.05 0.19 Q31 1 0.1785 -0.0493 0.7500 10.50000 0.05 0.18 Q32 1 0.0473 -0.0860 0.4120 11.00000 0.05 0.18 Q33 1 0.2047 -0.0481 0.4293 11.00000 0.05 0.17 Q34 1 0.6076 0.1405 0.2500 10.50000 0.05 0.16 Q35 1 0.5707 0.1322 -0.2500 10.50000 0.05 0.16 Q36 1 0.2155 0.0615 0.6306 11.00000 0.05 0.16 Q37 1 0.1334 0.0895 0.4970 11.00000 0.05 0.16 Q38 1 0.1543 0.0726 0.5099 11.00000 0.05 0.16 Q39 1 0.4552 -0.0096 0.2500 10.50000 0.05 0.15 Q40 1 0.0000 0.0000 0.2500 10.16667 0.05 0.15 Q41 1 0.4182 -0.0369 0.7500 10.50000 0.05 0.15 Q42 1 0.5935 0.1532 0.0695 11.00000 0.05 0.15 Q43 1 0.1399 0.1282 0.3881 11.00000 0.05 0.15 Q44 1 0.4389 0.1109 0.4547 11.00000 0.05 0.15 Q45 1 0.4741 -0.0137 -0.2500 10.50000 0.05 0.15 Q46 1 0.4910 0.2789 0.0704 11.00000 0.05 0.15 Q47 1 0.4991 0.0990 -0.3252 11.00000 0.05 0.15 Q48 1 0.5979 0.1243 -0.4253 11.00000 0.05 0.14 Q49 1 0.5825 0.0862 0.3168 11.00000 0.05 0.14 Q50 1 0.5056 0.0267 0.3895 11.00000 0.05 0.14 REM The information below was added by Olex2. REM REM R1 = 0.0711 for 983 Fo > 4sig(Fo) and 0.0745 for all 1091 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.87, deepest hole -0.77 REM Mean Shift 0, Max Shift 0.000. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0745 REM R1_gt = 0.0711 REM wR_ref = 0.2018 REM GOOF = 1.124 REM Shift_max = 0.000 REM Shift_mean = 0 REM Reflections_all = 1091 REM Reflections_gt = 983 REM Parameters = n/a REM Hole = -0.77 REM Peak = 0.87 REM Flack = n/a ; _cod_data_source_file c5dt01770j2.cif _cod_data_source_block 1 _cod_depositor_comments 'Adding full bibliography for 7035952.cif.' _cod_original_cell_volume 1678.3(4) _cod_database_code 7035952 _chemical_oxdiff_formula CHONZn _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 0.958 _shelx_estimated_absorpt_t_min 0.695 _reflns_odcompleteness_completeness 99.91 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All O(H) groups 2. Restrained distances O3-Zn1 1.95 with sigma of 0.001 3. Uiso/Uaniso restraints and constraints Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.001 4. Others Fixed Sof: O3(0.16667) H3A(0.16667) 5.a Aromatic/amide H refined with riding coordinates: C4(H4), C3(H3), O3(H3A) ; _shelx_shelxl_version_number 2014/7 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' 'x-y, x, z+1/2' '-y, x-y, z' '-x, -y, z+1/2' '-x+y, -x, z' 'y, -x+y, z+1/2' '-x, -y, -z' '-x+y, -x, -z-1/2' 'y, -x+y, -z' 'x, y, -z-1/2' 'x-y, x, -z' '-y, x-y, -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 Zn1 Zn 0.6667 0.3333 0.00190(14) 0.0428(5) Uani 1 3 d DS T P O2 O 0.1270(3) -0.0461(3) 0.2500 0.0443(11) Uani 1 2 d S T P C6 C 0.0642(4) -0.0199(4) 0.2500 0.0375(13) Uani 1 2 d S T P N1 N 0.0909(3) 0.0689(3) 0.2500 0.0371(11) Uani 1 2 d S T P C5 C 0.2216(4) 0.0217(4) 0.2500 0.0418(14) Uani 1 2 d S T P C2 C 0.4062(4) 0.1494(5) 0.2500 0.0533(18) Uani 1 2 d S T P C4 C 0.2661(3) 0.0522(4) 0.4243(9) 0.0594(14) Uani 1 1 d . . . H4 H 0.2338 0.0296 0.5431 0.071 Uiso 1 1 calc R . . C3 C 0.3585(4) 0.1162(4) 0.4233(10) 0.0655(15) Uani 1 1 d . . . H3 H 0.3902 0.1382 0.5428 0.079 Uiso 1 1 calc R . . O1 O 0.5445(3) 0.2454(3) 0.0867(9) 0.0911(16) Uani 1 1 d . . . C1 C 0.5053(6) 0.2183(6) 0.2500 0.073(3) Uani 1 2 d S T P O3 O 0.6160(11) 0.2788(9) -0.2500 0.103(7) Uani 0.3333 2 d DS TU P H3A H 0.5616 0.2201 -0.2500 0.123 Uiso 0.3333 2 calc RS T P 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 0.0431(5) 0.0431(5) 0.0421(8) 0.000 0.000 0.0216(3) O2 0.0272(19) 0.036(2) 0.071(3) 0.000 0.000 0.0166(17) C6 0.038(3) 0.042(3) 0.039(3) 0.000 0.000 0.024(3) N1 0.030(2) 0.033(2) 0.046(3) 0.000 0.000 0.015(2) C5 0.038(3) 0.038(3) 0.057(4) 0.000 0.000 0.025(3) C2 0.033(3) 0.043(4) 0.086(5) 0.000 0.000 0.020(3) C4 0.038(2) 0.071(3) 0.061(3) -0.011(3) 0.007(2) 0.021(2) C3 0.051(3) 0.071(3) 0.070(4) -0.020(3) -0.007(3) 0.027(3) O1 0.043(2) 0.079(3) 0.120(4) 0.018(3) 0.006(3) 0.007(2) C1 0.054(5) 0.052(4) 0.121(8) 0.000 0.000 0.032(4) O3 0.104(10) 0.108(10) 0.064(9) 0.000 0.000 0.029(7) 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 O1 Zn1 O1 111.15(17) 3_655 5_665 O1 Zn1 O1 111.15(17) 3_655 . O1 Zn1 O1 111.16(17) 5_665 . O1 Zn1 O3 82.2(3) 3_655 3_655 O1 Zn1 O3 126.8(7) . 3_655 O1 Zn1 O3 110.5(8) 5_665 3_655 O1 Zn1 O3 110.5(8) 3_655 . O1 Zn1 O3 126.8(7) 5_665 . O1 Zn1 O3 110.5(8) . 8_665 O1 Zn1 O3 126.8(7) 3_655 8_665 O1 Zn1 O3 82.2(3) 5_665 8_665 O1 Zn1 O3 82.2(3) . . O3 Zn1 O3 46.22(14) 3_655 8_665 O3 Zn1 O3 46.22(14) 3_655 . O3 Zn1 O3 46.22(14) . 8_665 C6 O2 C5 119.2(4) . . O2 C6 N1 112.9(5) . 8_556 N1 C6 O2 119.7(5) . . N1 C6 N1 127.5(5) . 8_556 C6 N1 C6 112.5(5) . 3 C4 C5 O2 118.8(3) 10_556 . C4 C5 O2 118.8(3) . . C4 C5 C4 122.4(6) 10_556 . C3 C2 C3 118.6(6) 10_556 . C3 C2 C1 120.7(3) 10_556 . C3 C2 C1 120.7(3) . . C5 C4 H4 120.8 . . C5 C4 C3 118.5(6) . . C3 C4 H4 120.8 . . C2 C3 H3 119.5 . . C4 C3 C2 121.0(6) . . C4 C3 H3 119.5 . . C1 O1 Zn1 135.0(5) . . O1 C1 C2 117.3(4) 10_556 . O1 C1 C2 117.3(4) . . O1 C1 O1 125.4(8) . 10_556 Zn1 O3 Zn1 126.10(17) 8_665 . Zn1 O3 H3A 117.0 . . Zn1 O3 H3A 117.0 8_665 . O3 O3 Zn1 66.89(7) 3_655 8_665 O3 O3 Zn1 66.89(7) 8_665 8_665 O3 O3 Zn1 66.89(7) 8_665 . O3 O3 Zn1 66.89(7) 3_655 . O3 O3 O3 59.998(1) 8_665 3_655 O3 O3 H3A 150.0 8_665 . O3 O3 H3A 150.0 3_655 . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Zn1 O1 1.921(4) 3_655 Zn1 O1 1.921(4) 5_665 Zn1 O1 1.921(4) . Zn1 O3 1.9493(11) 3_655 Zn1 O3 1.9493(11) . Zn1 O3 1.9493(11) 8_665 O2 C6 1.327(7) . O2 C5 1.416(7) . C6 N1 1.336(7) 8_556 C6 N1 1.323(7) . N1 C6 1.336(7) 3 C5 C4 1.372(6) 10_556 C5 C4 1.372(6) . C2 C3 1.390(7) 10_556 C2 C3 1.390(7) . C2 C1 1.476(10) . C4 H4 0.9500 . C4 C3 1.373(7) . C3 H3 0.9500 . O1 C1 1.268(6) . C1 O1 1.268(6) 10_556 O3 Zn1 1.9493(11) 8_665 O3 O3 1.530(5) 3_655 O3 O3 1.530(5) 8_665 O3 H3A 0.9500 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 Zn1 O1 C1 C2 177.8(5) . . Zn1 O1 C1 O1 -2.3(15) . 10_556 O2 C6 N1 C6 180.0 . 3 O2 C5 C4 C3 178.3(5) . . C6 O2 C5 C4 -91.1(5) . 10_556 C6 O2 C5 C4 91.1(5) . . N1 C6 N1 C6 0.0 8_556 3 C5 O2 C6 N1 180.0 . 8_556 C5 O2 C6 N1 0.0 . . C5 C4 C3 C2 -0.2(9) . . C4 C5 C4 C3 0.6(11) 10_556 . C3 C2 C3 C4 -0.2(11) 10_556 . C3 C2 C1 O1 179.9(7) . . C3 C2 C1 O1 0.0(11) . 10_556 C3 C2 C1 O1 0.0(11) 10_556 . C3 C2 C1 O1 -179.9(7) 10_556 10_556 C1 C2 C3 C4 179.9(6) . . 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 1 0.000 0.500 -0.442 215.9 39.6 2 0.500 0.000 -0.463 215.9 39.6 3 0.500 0.500 -0.111 215.9 39.6