#------------------------------------------------------------------------------ #$Date: 2026-05-28 01:36:21 +0100 (Thu, 28 May 2026) $ #$Revision: 306106 $ #$URL: svn://www.crystallography.net/cod/cif/7/06/44/7064419.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_7064419 loop_ _publ_author_name 'Adimula, Vincent O.' 'Adekeye, Halimat O.' 'Oniye, Funsho A.' 'Adeniyi, Emmanuel O.' 'Owalude, Samson O.' 'Hosten, Eric' 'Ogunlaja, Adeniyi S.' 'Oluwafemi, Oluwatobi S.' 'Tella, Adedibu C.' _publ_section_title ; Synthesis and DFT studies of a new Zn(ii) coordination polymer containing a paddle-wheel hetero-ligand system as a catalyst for the degradation of microplastics ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D6NJ01258B _journal_year 2026 _chemical_formula_moiety 'C16 H16 N4 O4 Zn' _chemical_formula_sum 'C16 H16 N4 O4 Zn' _chemical_formula_weight 393.70 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2025/1 _audit_update_record ; 2026-05-05 deposited with the CCDC. 2026-05-07 downloaded from the CCDC. ; _cell_angle_alpha 81.2005(12) _cell_angle_beta 77.8018(12) _cell_angle_gamma 73.6861(11) _cell_formula_units_Z 2 _cell_length_a 7.5192(2) _cell_length_b 8.8301(3) _cell_length_c 13.2595(4) _cell_measurement_reflns_used 9160 _cell_measurement_temperature 200(2) _cell_measurement_theta_max 28.15 _cell_measurement_theta_min 2.42 _cell_volume 821.72(4) _computing_cell_refinement 'SAINT V8.40B (Bruker AXS LLC, 2019)' _computing_data_collection 'Bruker Instrument Service V6.2.16' _computing_data_reduction 'SAINT V8.40B (Bruker AXS LLC, 2019)' _computing_molecular_graphics 'Ortep-3 for Windows V2023.1 (Farrugia, 2012)' _computing_publication_material 'PLATON (Spek, 2009) and MERCURY (Macrae, 2008)' _computing_structure_refinement 'SHELXL-2025/1 (Sheldrick, 2015b) and ShelXle (H\"ubschle, 2011)' _computing_structure_solution 'SHELXT-2019/3 (Sheldrick, 2015a)' _diffrn_ambient_temperature 200(2) _diffrn_detector 'Bruker PHOTON II 7 CCD detector' _diffrn_detector_area_resol_mean 7.3910 _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device 'four-circle KAPPA diffractometer' _diffrn_measurement_device_type 'Bruker D8 QUEST' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0543 _diffrn_reflns_av_unetI/netI 0.0199 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 64300 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.305 _diffrn_reflns_theta_min 2.415 _diffrn_source 'sealed x-ray tube' _diffrn_source_current 1.4 _diffrn_source_power 70 _diffrn_source_voltage 50 _exptl_absorpt_coefficient_mu 1.524 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.6530 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2016/2 (Krause, 2015)' _exptl_crystal_colour blue _exptl_crystal_density_diffrn 1.591 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 404 _exptl_crystal_size_max 0.322 _exptl_crystal_size_mid 0.265 _exptl_crystal_size_min 0.050 _refine_diff_density_max 0.858 _refine_diff_density_min -0.449 _refine_diff_density_rms 0.075 _refine_ls_extinction_coef 0.0100(18) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2025/1 (Sheldrick 2025)' _refine_ls_goodness_of_fit_ref 1.180 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 229 _refine_ls_number_reflns 4055 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.180 _refine_ls_R_factor_all 0.0443 _refine_ls_R_factor_gt 0.0304 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+1.2256P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0608 _refine_ls_wR_factor_ref 0.0729 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3530 _reflns_number_total 4055 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6nj01258b2.cif _cod_data_source_block aq081 _cod_database_code 7064419 _shelx_shelxl_version_number 2025/1 _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_min 0.640 _shelx_estimated_absorpt_t_max 0.928 _exptl_absorpt_special_details 'Additional spherical absorption correction applied with mu*r = 0.20' _shelx_res_file ; TITL aq081_a.res in P-1 aq081.res created by SHELXL-2025/1 at 14:34:25 on 05-May-2026 REM Old TITL aq081_p1 in P-1 REM SHELXT solution in P-1: R1 0.198, Rweak 0.005, Alpha 0.037 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C17 N4 O3 Co CELL 0.71073 7.51920 8.83010 13.25950 81.2005 77.8018 73.6861 ZERR 2.00 0.00020 0.00030 0.00040 0.0012 0.0012 0.0011 LATT 1 SFAC C H N O ZN UNIT 32 32 8 8 2 OMIT -1 -2 1 OMIT 1 2 2 OMIT 1 1 2 OMIT -1 -1 2 OMIT 1 0 1 EQIV $1 1+x,-1+y,z EQIV $2 2-x,-y,1-z HTAB C43 O12_$1 HTAB C44 O11_$2 ACTA BOND $H CONF FMAP 2 HTAB L.S. 20 LIST 4 PLAN 20 SIZE 0.05 0.265 0.322 TEMP -73.150 REM WGHT 0.000000 1.225700 REM WGHT 0.000000 1.225600 REM WGHT 0.000000 1.225600 REM WGHT 0.000000 1.225600 WGHT 0.000000 1.225600 EXTI 0.010002 FVAR 0.36908 ZN1 5 0.699953 0.300077 0.279015 11.00000 0.01762 0.02168 = 0.02244 -0.00408 -0.00218 -0.00482 O11 4 0.503178 0.350761 0.402568 11.00000 0.01863 0.02676 = 0.02494 -0.00447 -0.00134 0.00069 O12 4 0.389055 0.546255 0.288010 11.00000 0.02388 0.03419 = 0.02924 0.00273 0.00511 -0.00327 O21 4 0.578497 0.192606 0.205470 11.00000 0.02736 0.03778 = 0.02794 -0.01321 -0.00242 -0.01216 O22 4 0.848064 0.139021 0.092865 11.00000 0.02423 0.04699 = 0.02989 -0.00926 -0.00484 -0.01379 N31 3 1.080136 0.538601 0.110903 11.00000 0.02121 0.03226 = 0.02371 0.00262 -0.00303 -0.00747 N32 3 0.836187 0.458195 0.199259 11.00000 0.02077 0.02286 = 0.02451 -0.00243 -0.00295 -0.00456 N41 3 1.180980 0.015672 0.386384 11.00000 0.02299 0.02546 = 0.03157 0.00549 -0.01014 -0.00774 N42 3 0.912351 0.128711 0.333880 11.00000 0.02202 0.01927 = 0.02726 -0.00288 -0.00629 -0.00374 C11 1 0.178799 0.484514 0.439515 11.00000 0.01691 0.01686 = 0.02371 -0.00619 -0.00030 -0.00408 C12 1 0.159127 0.423999 0.543509 11.00000 0.01839 0.02142 = 0.02478 -0.00408 -0.00446 -0.00272 AFIX 43 H12 2 0.267662 0.372023 0.573260 11.00000 -1.20000 AFIX 0 C13 1 -0.018895 0.439607 0.603643 11.00000 0.02151 0.02115 = 0.01963 -0.00378 -0.00126 -0.00556 AFIX 43 H13 2 -0.031850 0.398387 0.674553 11.00000 -1.20000 AFIX 0 C14 1 0.370354 0.462061 0.371066 11.00000 0.01977 0.02240 = 0.02488 -0.00795 -0.00011 -0.00575 C21 1 0.587493 0.064038 0.059543 11.00000 0.01961 0.01933 = 0.02268 -0.00357 -0.00504 -0.00312 C22 1 0.408475 0.042437 0.097608 11.00000 0.02211 0.02842 = 0.01905 -0.00684 -0.00012 -0.00595 AFIX 43 H22 2 0.345916 0.071050 0.164738 11.00000 -1.20000 AFIX 0 C23 1 0.320332 -0.020506 0.038489 11.00000 0.01899 0.02905 = 0.02499 -0.00587 -0.00051 -0.00803 AFIX 43 H23 2 0.197404 -0.033903 0.064770 11.00000 -1.20000 AFIX 0 C24 1 0.682362 0.135670 0.122349 11.00000 0.02423 0.02277 = 0.02285 -0.00210 -0.00616 -0.00674 C31 1 1.018420 0.415228 0.161357 11.00000 0.02349 0.02498 = 0.02794 -0.00010 -0.00023 -0.00454 AFIX 43 H31 2 1.095456 0.310034 0.169072 11.00000 -1.20000 AFIX 0 C32 1 0.779444 0.618407 0.170290 11.00000 0.02475 0.02452 = 0.03172 -0.00033 -0.00615 -0.00370 AFIX 43 H32 2 0.654744 0.683112 0.186223 11.00000 -1.20000 AFIX 0 C33 1 0.929534 0.669670 0.115344 11.00000 0.02806 0.02613 = 0.03300 0.00417 -0.00644 -0.00741 AFIX 43 H33 2 0.930022 0.774718 0.086032 11.00000 -1.20000 AFIX 0 C34 1 1.276114 0.532600 0.062821 11.00000 0.02537 0.04778 = 0.03329 0.00513 0.00082 -0.01283 AFIX 137 H34A 2 1.283922 0.562633 -0.011949 11.00000 -1.50000 H34B 2 1.354841 0.424715 0.074965 11.00000 -1.50000 H34C 2 1.320554 0.606440 0.093313 11.00000 -1.50000 AFIX 0 C41 1 1.038918 0.147036 0.383175 11.00000 0.03000 0.02017 = 0.03024 -0.00191 -0.01014 -0.00686 AFIX 43 H41 2 1.030465 0.240985 0.412533 11.00000 -1.20000 AFIX 0 C42 1 0.977531 -0.023088 0.304915 11.00000 0.02943 0.01934 = 0.03613 -0.00545 -0.00820 -0.00616 AFIX 43 H42 2 0.915567 -0.070927 0.268163 11.00000 -1.20000 AFIX 0 C43 1 1.143759 -0.093830 0.336903 11.00000 0.02836 0.01899 = 0.03625 -0.00136 -0.00463 -0.00214 AFIX 43 H43 2 1.219138 -0.198369 0.326945 11.00000 -1.20000 AFIX 0 C44 1 1.350338 -0.003039 0.429643 11.00000 0.02995 0.04550 = 0.05103 0.01529 -0.02236 -0.01355 AFIX 137 H44A 2 1.376308 -0.104659 0.472638 11.00000 -1.50000 H44B 2 1.330800 0.083679 0.472204 11.00000 -1.50000 H44C 2 1.457375 -0.000675 0.373071 11.00000 -1.50000 REM REM aq081.hkl REM AFIX 0 HKLF 4 REM aq081_a.res in P-1 REM wR2 = 0.0729, GooF = S = 1.180, Restrained GooF = 1.180 for all data REM R1 = 0.0304 for 3530 Fo > 4sig(Fo) and 0.0443 for all 4055 data REM 229 parameters refined using 0 restraints END WGHT 0.0000 1.2255 REM Instructions for potential hydrogen bonds HTAB C32 O12 HTAB C43 O12_$1 HTAB C44 O11_$2 REM Highest difference peak 0.858, deepest hole -0.449, 1-sigma level 0.075 Q1 1 0.9047 0.0989 0.1575 11.00000 0.05 0.86 Q2 1 0.2626 0.4605 0.4155 11.00000 0.05 0.44 Q3 1 0.1042 0.5096 0.4197 11.00000 0.05 0.39 Q4 1 0.7774 0.4049 0.2212 11.00000 0.05 0.38 Q5 1 0.1755 0.4799 0.4975 11.00000 0.05 0.38 Q6 1 0.6324 0.1081 0.0858 11.00000 0.05 0.36 Q7 1 0.3518 0.0352 0.0589 11.00000 0.05 0.34 Q8 1 0.8400 0.1869 0.3274 11.00000 0.05 0.34 Q9 1 1.0241 0.1339 0.1831 11.00000 0.05 0.32 Q10 1 0.8573 0.1938 0.2987 11.00000 0.05 0.32 Q11 1 0.1027 0.0367 0.0450 11.00000 0.05 0.30 Q12 1 1.4339 0.0722 0.3990 11.00000 0.05 0.29 Q13 1 0.4731 0.4815 0.2261 11.00000 0.05 0.29 Q14 1 0.8482 0.6550 0.1488 11.00000 0.05 0.29 Q15 1 0.6493 0.0174 0.0191 11.00000 0.05 0.29 Q16 1 0.6064 0.0717 0.0016 11.00000 0.05 0.28 Q17 1 0.8259 0.4042 0.3575 11.00000 0.05 0.28 Q18 1 0.6740 0.4648 0.2610 11.00000 0.05 0.28 Q19 1 0.8909 0.2342 0.1570 11.00000 0.05 0.28 Q20 1 0.0597 0.4395 0.5657 11.00000 0.05 0.27 ; _shelx_res_checksum 53433 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn 0.69995(3) 0.30008(3) 0.27902(2) 0.02063(9) Uani 1 1 d . . . . . O11 O 0.5032(2) 0.35076(18) 0.40257(12) 0.0250(3) Uani 1 1 d . . . . . O12 O 0.3891(2) 0.5463(2) 0.28801(13) 0.0321(4) Uani 1 1 d . . . . . O21 O 0.5785(2) 0.1926(2) 0.20547(12) 0.0295(4) Uani 1 1 d . . . . . O22 O 0.8481(2) 0.1390(2) 0.09286(13) 0.0321(4) Uani 1 1 d . . . . . N31 N 1.0801(3) 0.5386(2) 0.11090(14) 0.0263(4) Uani 1 1 d . . . . . N32 N 0.8362(2) 0.4582(2) 0.19926(14) 0.0231(4) Uani 1 1 d . . . . . N41 N 1.1810(3) 0.0157(2) 0.38638(15) 0.0265(4) Uani 1 1 d . . . . . N42 N 0.9124(2) 0.1287(2) 0.33388(14) 0.0228(4) Uani 1 1 d . . . . . C11 C 0.1788(3) 0.4845(2) 0.43951(16) 0.0193(4) Uani 1 1 d . . . . . C12 C 0.1591(3) 0.4240(2) 0.54351(16) 0.0217(4) Uani 1 1 d . . . . . H12 H 0.267662 0.372023 0.573260 0.026 Uiso 1 1 calc R U . . . C13 C -0.0189(3) 0.4396(2) 0.60364(16) 0.0209(4) Uani 1 1 d . . . . . H13 H -0.031850 0.398387 0.674553 0.025 Uiso 1 1 calc R U . . . C14 C 0.3704(3) 0.4621(2) 0.37107(17) 0.0223(4) Uani 1 1 d . . . . . C21 C 0.5875(3) 0.0640(2) 0.05954(16) 0.0206(4) Uani 1 1 d . . . . . C22 C 0.4085(3) 0.0424(3) 0.09761(16) 0.0234(4) Uani 1 1 d . . . . . H22 H 0.345916 0.071050 0.164738 0.028 Uiso 1 1 calc R U . . . C23 C 0.3203(3) -0.0205(3) 0.03849(17) 0.0241(4) Uani 1 1 d . . . . . H23 H 0.197404 -0.033903 0.064770 0.029 Uiso 1 1 calc R U . . . C24 C 0.6824(3) 0.1357(2) 0.12235(16) 0.0229(4) Uani 1 1 d . . . . . C31 C 1.0184(3) 0.4152(3) 0.16136(17) 0.0268(5) Uani 1 1 d . . . . . H31 H 1.095456 0.310034 0.169072 0.032 Uiso 1 1 calc R U . . . C32 C 0.7794(3) 0.6184(3) 0.17029(18) 0.0276(5) Uani 1 1 d . . . . . H32 H 0.654744 0.683112 0.186223 0.033 Uiso 1 1 calc R U . . . C33 C 0.9295(3) 0.6697(3) 0.11534(19) 0.0296(5) Uani 1 1 d . . . . . H33 H 0.930022 0.774718 0.086032 0.036 Uiso 1 1 calc R U . . . C34 C 1.2761(3) 0.5326(3) 0.0628(2) 0.0367(6) Uani 1 1 d . . . . . H34A H 1.283922 0.562633 -0.011949 0.055 Uiso 1 1 calc R U . . . H34B H 1.354841 0.424715 0.074965 0.055 Uiso 1 1 calc R U . . . H34C H 1.320554 0.606440 0.093313 0.055 Uiso 1 1 calc R U . . . C41 C 1.0389(3) 0.1470(3) 0.38318(18) 0.0261(4) Uani 1 1 d . . . . . H41 H 1.030465 0.240985 0.412533 0.031 Uiso 1 1 calc R U . . . C42 C 0.9775(3) -0.0231(3) 0.30492(19) 0.0277(5) Uani 1 1 d . . . . . H42 H 0.915567 -0.070927 0.268163 0.033 Uiso 1 1 calc R U . . . C43 C 1.1438(3) -0.0938(3) 0.33690(19) 0.0290(5) Uani 1 1 d . . . . . H43 H 1.219138 -0.198369 0.326945 0.035 Uiso 1 1 calc R U . . . C44 C 1.3503(4) -0.0030(3) 0.4296(2) 0.0412(6) Uani 1 1 d . . . . . H44A H 1.376308 -0.104659 0.472638 0.062 Uiso 1 1 calc R U . . . H44B H 1.330800 0.083679 0.472204 0.062 Uiso 1 1 calc R U . . . H44C H 1.457375 -0.000675 0.373071 0.062 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.01762(13) 0.02168(14) 0.02244(14) -0.00408(9) -0.00218(9) -0.00482(9) O11 0.0186(7) 0.0268(8) 0.0249(8) -0.0045(6) -0.0013(6) 0.0007(6) O12 0.0239(8) 0.0342(9) 0.0292(9) 0.0027(7) 0.0051(6) -0.0033(7) O21 0.0274(8) 0.0378(9) 0.0279(8) -0.0132(7) -0.0024(6) -0.0122(7) O22 0.0242(8) 0.0470(10) 0.0299(9) -0.0093(7) -0.0048(7) -0.0138(7) N31 0.0212(9) 0.0323(10) 0.0237(9) 0.0026(8) -0.0030(7) -0.0075(8) N32 0.0208(9) 0.0229(9) 0.0245(9) -0.0024(7) -0.0029(7) -0.0046(7) N41 0.0230(9) 0.0255(9) 0.0316(10) 0.0055(8) -0.0101(8) -0.0077(7) N42 0.0220(9) 0.0193(8) 0.0273(9) -0.0029(7) -0.0063(7) -0.0037(7) C11 0.0169(9) 0.0169(9) 0.0237(10) -0.0062(7) -0.0003(7) -0.0041(7) C12 0.0184(9) 0.0214(10) 0.0248(10) -0.0041(8) -0.0045(8) -0.0027(8) C13 0.0215(10) 0.0211(10) 0.0196(9) -0.0038(8) -0.0013(8) -0.0056(8) C14 0.0198(10) 0.0224(10) 0.0249(10) -0.0079(8) -0.0001(8) -0.0058(8) C21 0.0196(9) 0.0193(9) 0.0227(10) -0.0036(8) -0.0050(8) -0.0031(7) C22 0.0221(10) 0.0284(11) 0.0191(10) -0.0068(8) -0.0001(8) -0.0060(8) C23 0.0190(10) 0.0290(11) 0.0250(10) -0.0059(8) -0.0005(8) -0.0080(8) C24 0.0242(10) 0.0228(10) 0.0229(10) -0.0021(8) -0.0062(8) -0.0067(8) C31 0.0235(10) 0.0250(11) 0.0279(11) -0.0001(9) -0.0002(9) -0.0045(8) C32 0.0247(11) 0.0245(11) 0.0317(12) -0.0003(9) -0.0062(9) -0.0037(9) C33 0.0281(11) 0.0261(11) 0.0330(12) 0.0042(9) -0.0064(9) -0.0074(9) C34 0.0254(12) 0.0478(15) 0.0333(13) 0.0051(11) 0.0008(10) -0.0128(11) C41 0.0300(11) 0.0202(10) 0.0302(11) -0.0019(8) -0.0101(9) -0.0069(9) C42 0.0294(11) 0.0193(10) 0.0361(12) -0.0054(9) -0.0082(9) -0.0062(9) C43 0.0284(11) 0.0190(10) 0.0362(13) -0.0014(9) -0.0046(9) -0.0021(8) C44 0.0300(13) 0.0455(15) 0.0510(16) 0.0153(12) -0.0224(12) -0.0135(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -2.00 2.00 -3.00 0.0250 -2.00 -3.00 2.00 0.1170 -2.00 0.00 -3.00 0.0770 -1.00 1.00 4.00 0.1510 -1.00 -1.00 -4.00 0.1360 0.00 3.00 2.00 0.1110 0.00 4.00 -1.00 0.0560 0.00 0.00 1.00 0.1230 0.00 3.00 -4.00 0.0830 1.00 0.00 -4.00 0.1670 1.00 -3.00 2.00 0.0610 1.00 3.00 -1.00 0.0760 1.00 -2.00 4.00 0.0570 2.00 -2.00 3.00 0.0200 2.00 3.00 2.00 0.0910 2.00 3.00 4.00 0.1050 2.00 -3.00 -3.00 0.1290 3.00 3.00 -1.00 0.1130 4.00 3.00 2.00 0.0880 4.00 1.00 0.00 0.1090 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 O21 Zn1 O11 100.54(7) . . ? O21 Zn1 N32 119.36(7) . . ? O11 Zn1 N32 122.27(7) . . ? O21 Zn1 N42 106.26(7) . . ? O11 Zn1 N42 104.70(7) . . ? N32 Zn1 N42 102.06(7) . . ? C14 O11 Zn1 106.12(13) . . ? C24 O21 Zn1 114.49(14) . . ? C31 N31 C33 107.74(18) . . ? C31 N31 C34 125.1(2) . . ? C33 N31 C34 127.1(2) . . ? C31 N32 C32 105.64(18) . . ? C31 N32 Zn1 121.21(15) . . ? C32 N32 Zn1 133.15(15) . . ? C41 N41 C43 107.65(18) . . ? C41 N41 C44 125.9(2) . . ? C43 N41 C44 126.3(2) . . ? C41 N42 C42 105.68(18) . . ? C41 N42 Zn1 127.84(15) . . ? C42 N42 Zn1 124.91(15) . . ? C12 C11 C13 119.66(18) . 2_566 ? C12 C11 C14 121.08(18) . . ? C13 C11 C14 119.19(19) 2_566 . ? C13 C12 C11 120.04(19) . . ? C13 C12 H12 120.0 . . ? C11 C12 H12 120.0 . . ? C12 C13 C11 120.30(19) . 2_566 ? C12 C13 H13 119.8 . . ? C11 C13 H13 119.8 2_566 . ? O12 C14 O11 124.13(19) . . ? O12 C14 C11 119.38(19) . . ? O11 C14 C11 116.45(18) . . ? C22 C21 C23 119.59(19) . 2_655 ? C22 C21 C24 120.88(19) . . ? C23 C21 C24 119.53(19) 2_655 . ? C23 C22 C21 120.59(19) . . ? C23 C22 H22 119.7 . . ? C21 C22 H22 119.7 . . ? C22 C23 C21 119.82(19) . 2_655 ? C22 C23 H23 120.1 . . ? C21 C23 H23 120.1 2_655 . ? O22 C24 O21 124.1(2) . . ? O22 C24 C21 120.28(19) . . ? O21 C24 C21 115.63(18) . . ? N32 C31 N31 111.3(2) . . ? N32 C31 H31 124.4 . . ? N31 C31 H31 124.4 . . ? C33 C32 N32 109.4(2) . . ? C33 C32 H32 125.3 . . ? N32 C32 H32 125.3 . . ? C32 C33 N31 105.9(2) . . ? C32 C33 H33 127.1 . . ? N31 C33 H33 127.1 . . ? N31 C34 H34A 109.5 . . ? N31 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? N31 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? N42 C41 N41 111.09(19) . . ? N42 C41 H41 124.5 . . ? N41 C41 H41 124.5 . . ? C43 C42 N42 109.5(2) . . ? C43 C42 H42 125.2 . . ? N42 C42 H42 125.2 . . ? C42 C43 N41 106.08(19) . . ? C42 C43 H43 127.0 . . ? N41 C43 H43 127.0 . . ? N41 C44 H44A 109.5 . . ? N41 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? N41 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O21 1.9575(15) . ? Zn1 O11 1.9752(15) . ? Zn1 N32 2.0027(18) . ? Zn1 N42 2.0411(18) . ? O11 C14 1.279(3) . ? O12 C14 1.236(3) . ? O21 C24 1.289(3) . ? O22 C24 1.232(3) . ? N31 C31 1.334(3) . ? N31 C33 1.372(3) . ? N31 C34 1.466(3) . ? N32 C31 1.323(3) . ? N32 C32 1.377(3) . ? N41 C41 1.340(3) . ? N41 C43 1.367(3) . ? N41 C44 1.463(3) . ? N42 C41 1.319(3) . ? N42 C42 1.376(3) . ? C11 C12 1.393(3) . ? C11 C13 1.394(3) 2_566 ? C11 C14 1.510(3) . ? C12 C13 1.388(3) . ? C12 H12 0.9500 . ? C13 H13 0.9500 . ? C21 C22 1.390(3) . ? C21 C23 1.393(3) 2_655 ? C21 C24 1.506(3) . ? C22 C23 1.387(3) . ? C22 H22 0.9500 . ? C23 H23 0.9500 . ? C31 H31 0.9500 . ? C32 C33 1.359(3) . ? C32 H32 0.9500 . ? C33 H33 0.9500 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C41 H41 0.9500 . ? C42 C43 1.355(3) . ? C42 H42 0.9500 . ? C43 H43 0.9500 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag C43 H43 O12 0.95 2.33 3.279(3) 174 1_645 yes C44 H44A O11 0.98 2.59 3.555(3) 168 2_756 yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C13 C11 C12 C13 -0.1(3) 2_566 . . . ? C14 C11 C12 C13 -176.96(18) . . . . ? C11 C12 C13 C11 0.1(3) . . . 2_566 ? Zn1 O11 C14 O12 -17.9(3) . . . . ? Zn1 O11 C14 C11 159.57(14) . . . . ? C12 C11 C14 O12 -163.1(2) . . . . ? C13 C11 C14 O12 20.0(3) 2_566 . . . ? C12 C11 C14 O11 19.2(3) . . . . ? C13 C11 C14 O11 -157.63(19) 2_566 . . . ? C23 C21 C22 C23 -0.6(4) 2_655 . . . ? C24 C21 C22 C23 178.6(2) . . . . ? C21 C22 C23 C21 0.6(4) . . . 2_655 ? Zn1 O21 C24 O22 3.9(3) . . . . ? Zn1 O21 C24 C21 -175.24(14) . . . . ? C22 C21 C24 O22 172.4(2) . . . . ? C23 C21 C24 O22 -8.4(3) 2_655 . . . ? C22 C21 C24 O21 -8.5(3) . . . . ? C23 C21 C24 O21 170.81(19) 2_655 . . . ? C32 N32 C31 N31 0.4(3) . . . . ? Zn1 N32 C31 N31 179.80(15) . . . . ? C33 N31 C31 N32 -0.5(3) . . . . ? C34 N31 C31 N32 177.8(2) . . . . ? C31 N32 C32 C33 -0.2(3) . . . . ? Zn1 N32 C32 C33 -179.50(17) . . . . ? N32 C32 C33 N31 -0.1(3) . . . . ? C31 N31 C33 C32 0.3(3) . . . . ? C34 N31 C33 C32 -177.9(2) . . . . ? C42 N42 C41 N41 0.4(3) . . . . ? Zn1 N42 C41 N41 -165.73(15) . . . . ? C43 N41 C41 N42 -0.3(3) . . . . ? C44 N41 C41 N42 176.4(2) . . . . ? C41 N42 C42 C43 -0.3(3) . . . . ? Zn1 N42 C42 C43 166.31(16) . . . . ? N42 C42 C43 N41 0.2(3) . . . . ? C41 N41 C43 C42 0.1(3) . . . . ? C44 N41 C43 C42 -176.6(2) . . . . ?