#------------------------------------------------------------------------------ #$Date: 2020-10-06 11:12:09 +0300 (Tue, 06 Oct 2020) $ #$Revision: 257498 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/23/96/7239603.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_7239603 loop_ _publ_author_name 'Li, Bin' 'Yan, Qing-Qing' 'Xu, Zhi-Qiang' 'Xu, Ying-Bo' 'Yong, Guo-Ping' _publ_section_title ; Tuning the interpenetration of metal--organic frameworks through changing ligand functionality: effect on gas adsorption properties ; _journal_issue 3 _journal_name_full CrystEngComm _journal_page_first 506 _journal_page_last 514 _journal_paper_doi 10.1039/C9CE01309A _journal_volume 22 _journal_year 2020 _chemical_absolute_configuration ad _chemical_formula_sum 'C48 H28 N6 O4 Zn' _chemical_formula_weight 818.13 _space_group_crystal_system orthorhombic _space_group_IT_number 43 _space_group_name_Hall 'F 2 -2d' _space_group_name_H-M_alt 'F d d 2' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2013 _audit_update_record ; 2019-04-29 deposited with the CCDC. 2019-11-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 51.726(5) _cell_length_b 29.1071(11) _cell_length_c 6.2678(3) _cell_measurement_reflns_used 4099 _cell_measurement_temperature 291(2) _cell_measurement_theta_max 71.1830 _cell_measurement_theta_min 4.5630 _cell_volume 9436.8(11) _computing_cell_refinement 'CrysAlisPro (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro (Rigaku OD, 2015)' _computing_molecular_graphics 'Ortep-3 (L. J. Farrugia, 2001)' _computing_publication_material SHELXL-97 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-2013 (Sheldrick, 1997)' _diffrn_ambient_temperature 291(2) _diffrn_detector_area_resol_mean 5.2169 _diffrn_measured_fraction_theta_full 0.979 _diffrn_measured_fraction_theta_max 0.955 _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0208 _diffrn_reflns_av_unetI/netI 0.0233 _diffrn_reflns_Laue_measured_fraction_full 0.979 _diffrn_reflns_Laue_measured_fraction_max 0.955 _diffrn_reflns_limit_h_max 63 _diffrn_reflns_limit_h_min -59 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -4 _diffrn_reflns_number 5405 _diffrn_reflns_point_group_measured_fraction_full 0.676 _diffrn_reflns_point_group_measured_fraction_max 0.653 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 71.322 _diffrn_reflns_theta_min 4.574 _diffrn_source 'micro-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 1.092 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.65278 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.152 _exptl_crystal_description block _exptl_crystal_F_000 3360 _exptl_crystal_size_max 0.260 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.190 _platon_squeeze_details ; ; _refine_diff_density_max 0.955 _refine_diff_density_min -0.544 _refine_diff_density_rms 0.130 _refine_ls_abs_structure_details ; Classical Flack method preferred over Parsons because s.u. lower. ; _refine_ls_abs_structure_Flack 0.04(7) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 267 _refine_ls_number_reflns 2996 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.085 _refine_ls_R_factor_all 0.0776 _refine_ls_R_factor_gt 0.0766 _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^)+(0.1879P)^2^+27.9495P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2262 _refine_ls_wR_factor_ref 0.2299 _reflns_Friedel_coverage 0.248 _reflns_Friedel_fraction_full 0.306 _reflns_Friedel_fraction_max 0.287 _reflns_number_gt 2946 _reflns_number_total 2996 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9ce01309a2.cif _cod_data_source_block 2 _cod_depositor_comments ;Adding full bibliography for 7239602--7239604.cif. Adding full bibliography for 7239602--7239604.cif. ; _cod_database_code 7239603 _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 0.764 _shelx_estimated_absorpt_t_max 0.819 _shelxl_version_number 2013-4 _shelx_res_file ; TITL lb-181024_a.res in Fdd2 CELL 1.54184 51.7263 29.1071 6.2678 90.000 90.000 90.000 ZERR 8.00 0.0052 0.0011 0.0003 0.000 0.000 0.000 LATT -4 SYMM - X, - Y, Z SYMM 1/4 + X, 1/4 - Y, 1/4 + Z SYMM 1/4 - X, 1/4 + Y, 1/4 + Z SFAC C H N O ZN UNIT 384 224 48 32 8 MERG 2 MORE -1 FMAP 2 53 53 PLAN 20 ACTA BOND $H CONF L.S. 10 size 0.26 0.25 0.19 WGHT 0.187900 27.949509 FVAR 1.55330 ZN1 5 0.250000 0.750000 1.265445 10.50000 0.02046 0.03651 = 0.03507 0.00000 0.00000 0.00408 O1 4 0.268685 0.707645 1.074366 11.00000 0.03713 0.04977 = 0.04440 -0.00193 -0.00115 0.02066 N2 3 0.395517 0.513226 0.567649 11.00000 0.02793 0.04124 = 0.03991 -0.00411 0.00186 0.00679 O2 4 0.278662 0.676597 1.386390 11.00000 0.05032 0.05763 = 0.04590 0.00047 0.01083 0.01826 N1 3 0.472845 0.529502 0.712417 11.00000 0.02580 0.04086 = 0.04284 -0.00128 0.00280 -0.00098 C11 1 0.400812 0.540055 0.733117 11.00000 0.03050 0.03639 = 0.03766 -0.00106 0.00315 0.00315 C2 1 0.300143 0.648097 1.079547 11.00000 0.03006 0.04019 = 0.04314 -0.00333 0.00072 0.00984 C13 1 0.428353 0.542647 0.800753 11.00000 0.03059 0.04179 = 0.03786 -0.00141 0.00090 0.00713 C3 1 0.320847 0.631101 1.195594 11.00000 0.04045 0.06070 = 0.03547 0.00250 -0.00434 0.01475 AFIX 43 H3 2 0.322595 0.638848 1.338819 11.00000 -1.20000 AFIX 0 C1 1 0.281087 0.679015 1.191550 11.00000 0.03209 0.04122 = 0.04060 -0.00253 -0.00204 0.00688 C10 1 0.371126 0.509762 0.504223 11.00000 0.03577 0.03440 = 0.03803 -0.00483 -0.00004 0.00222 C9 1 0.351055 0.533397 0.605132 11.00000 0.02651 0.04320 = 0.04863 -0.00071 -0.00289 0.00583 AFIX 43 H9 2 0.334193 0.530336 0.555637 11.00000 -1.20000 AFIX 0 C18 1 0.366317 0.480518 0.313519 11.00000 0.03567 0.03625 = 0.03992 -0.00452 -0.00465 0.00371 C17 1 0.447801 0.528344 0.662799 11.00000 0.02494 0.04320 = 0.03839 -0.00909 -0.00147 -0.00252 AFIX 43 H17 2 0.443088 0.517399 0.528934 11.00000 -1.20000 AFIX 0 C5 1 0.335965 0.589139 0.890334 11.00000 0.02583 0.03251 = 0.04171 0.00086 -0.00095 0.00374 C4 1 0.338932 0.602732 1.100463 11.00000 0.03346 0.05604 = 0.04447 -0.00025 -0.00289 0.01670 AFIX 43 H4 2 0.353175 0.592730 1.178189 11.00000 -1.20000 AFIX 0 C12 1 0.382017 0.563756 0.842023 11.00000 0.03245 0.03482 = 0.03750 0.00152 0.00004 0.00402 AFIX 43 H12 2 0.386584 0.581574 0.959278 11.00000 -1.20000 AFIX 0 C8 1 0.356224 0.561478 0.779330 11.00000 0.02836 0.03628 = 0.03975 0.00902 0.00220 0.00660 C7 1 0.297231 0.635150 0.868942 11.00000 0.03049 0.04740 = 0.04258 -0.00065 -0.00573 0.01084 AFIX 43 H7 2 0.283328 0.646476 0.790937 11.00000 -1.20000 AFIX 0 C23 1 0.386571 0.468190 0.178595 11.00000 0.03947 0.04088 = 0.04854 -0.00213 0.00421 0.00328 AFIX 43 H23 2 0.403239 0.477848 0.211490 11.00000 -1.20000 AFIX 0 C21 1 0.357869 0.426650 -0.049838 11.00000 0.05348 0.04606 = 0.04310 -0.00032 -0.00478 0.01005 N3 3 0.350562 0.376009 -0.380477 11.00000 0.11378 0.07245 = 0.04390 -0.02007 -0.02026 0.00588 C6 1 0.314793 0.605315 0.770558 11.00000 0.03731 0.04759 = 0.03660 -0.00429 -0.00463 0.01179 AFIX 43 H6 2 0.312535 0.596375 0.629331 11.00000 -1.20000 AFIX 0 C16 1 0.479810 0.545332 0.903545 11.00000 0.02796 0.05406 = 0.05162 -0.00639 -0.00524 0.00052 AFIX 43 H16 2 0.497310 0.546796 0.936901 11.00000 -1.20000 AFIX 0 C22 1 0.382667 0.442168 -0.001800 11.00000 0.05836 0.04712 = 0.04719 -0.00362 0.00320 0.00657 AFIX 43 H22 2 0.396467 0.435001 -0.090895 11.00000 -1.20000 AFIX 0 C14 1 0.436244 0.559264 1.000554 11.00000 0.03742 0.06261 = 0.04261 -0.01774 0.00264 0.00624 AFIX 43 H14 2 0.424054 0.570056 1.097426 11.00000 -1.20000 AFIX 0 C19 1 0.341618 0.464453 0.267234 11.00000 0.03677 0.07976 = 0.05804 -0.02626 -0.01276 0.00347 AFIX 43 H19 2 0.327842 0.471513 0.356763 11.00000 -1.20000 AFIX 0 C15 1 0.462166 0.559534 1.052778 11.00000 0.04588 0.05335 = 0.04236 -0.01698 -0.00816 0.00456 AFIX 43 H15 2 0.467570 0.569191 1.186998 11.00000 -1.20000 AFIX 0 C24 1 0.353673 0.398461 -0.239487 11.00000 0.08289 0.04685 = 0.05453 0.00221 -0.01303 0.01279 C20 1 0.337636 0.437496 0.084338 11.00000 0.04870 0.07924 = 0.05651 -0.02309 -0.01207 -0.00036 AFIX 43 H20 2 0.321117 0.426804 0.053245 11.00000 -1.20000 AFIX 0 HKLF 4 REM lb-181024_a.res in Fdd2 REM R1 = 0.0766 for 2946 Fo > 4sig(Fo) and 0.0776 for all 2996 data REM 267 parameters refined using 1 restraints END WGHT 0.1868 24.4112 REM Highest difference peak 0.955, deepest hole -0.544, 1-sigma level 0.130 Q1 1 0.2892 0.4854 0.6537 11.00000 0.05 0.95 Q2 1 0.2799 0.5043 0.0275 11.00000 0.05 0.93 Q3 1 0.2786 0.4767 -0.1681 11.00000 0.05 0.86 Q4 1 0.2697 0.4365 -0.1300 11.00000 0.05 0.84 Q5 1 0.2983 0.4800 0.6562 11.00000 0.05 0.77 Q6 1 0.2597 0.4217 0.0450 11.00000 0.05 0.74 Q7 1 0.4704 0.6484 1.4321 11.00000 0.05 0.69 Q8 1 0.2459 0.5729 0.5428 11.00000 0.05 0.65 Q9 1 0.2740 0.5069 0.0074 11.00000 0.05 0.64 Q10 1 0.2746 0.4607 -0.0873 11.00000 0.05 0.57 Q11 1 0.4786 0.6534 1.4307 11.00000 0.05 0.46 Q12 1 0.3568 0.6252 0.9352 11.00000 0.05 0.44 Q13 1 0.2831 0.4569 -0.2535 11.00000 0.05 0.38 Q14 1 0.2887 0.5116 0.3733 11.00000 0.05 0.36 Q15 1 0.3512 0.6323 0.9134 11.00000 0.05 0.36 Q16 1 0.2741 0.5187 0.1835 11.00000 0.05 0.34 Q17 1 0.2644 0.5923 1.3668 11.00000 0.05 0.33 Q18 1 0.2785 0.6010 1.3617 11.00000 0.05 0.32 Q19 1 0.4654 0.5057 0.9698 11.00000 0.05 0.31 Q20 1 0.3595 0.4182 -0.3235 11.00000 0.05 0.31 ; _shelx_res_checksum 56989 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z' 'x+1/4, -y+1/4, z+1/4' '-x+1/4, y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/4, -y+3/4, z+3/4' '-x+1/4, y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' 'x+3/4, -y+1/4, z+3/4' '-x+3/4, y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+3/4, -y+3/4, z+1/4' '-x+3/4, y+3/4, z+1/4' 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 0.2500 0.7500 1.2654(2) 0.0307(4) Uani 1 2 d S T P O1 O 0.26869(9) 0.70764(16) 1.0744(9) 0.0438(12) Uani 1 1 d . . . N2 N 0.39552(10) 0.51323(19) 0.5676(10) 0.0364(12) Uani 1 1 d . . . O2 O 0.27866(10) 0.67660(19) 1.3864(10) 0.0513(14) Uani 1 1 d . . . N1 N 0.47285(9) 0.52950(18) 0.7124(10) 0.0365(13) Uani 1 1 d . . . C11 C 0.40081(12) 0.5401(2) 0.7331(11) 0.0348(14) Uani 1 1 d . . . C2 C 0.30014(12) 0.6481(2) 1.0795(13) 0.0378(14) Uani 1 1 d . . . C13 C 0.42835(12) 0.5426(2) 0.8008(12) 0.0367(14) Uani 1 1 d . . . C3 C 0.32085(13) 0.6311(3) 1.1956(13) 0.0455(16) Uani 1 1 d . . . H3 H 0.3226 0.6388 1.3388 0.055 Uiso 1 1 calc R U . C1 C 0.28109(12) 0.6790(2) 1.1916(12) 0.0380(15) Uani 1 1 d . . . C10 C 0.37113(12) 0.5098(2) 0.5042(14) 0.0361(14) Uani 1 1 d . . . C9 C 0.35105(12) 0.5334(2) 0.6051(13) 0.0394(15) Uani 1 1 d . . . H9 H 0.3342 0.5303 0.5556 0.047 Uiso 1 1 calc R U . C18 C 0.36632(12) 0.4805(2) 0.3135(12) 0.0373(14) Uani 1 1 d . . . C17 C 0.44780(11) 0.5283(2) 0.6628(12) 0.0355(14) Uani 1 1 d . . . H17 H 0.4431 0.5174 0.5289 0.043 Uiso 1 1 calc R U . C5 C 0.33596(11) 0.58914(19) 0.8903(12) 0.0333(13) Uani 1 1 d . . . C4 C 0.33893(13) 0.6027(3) 1.1005(13) 0.0447(17) Uani 1 1 d . . . H4 H 0.3532 0.5927 1.1782 0.054 Uiso 1 1 calc R U . C12 C 0.38202(12) 0.5638(2) 0.8420(12) 0.0349(13) Uani 1 1 d . . . H12 H 0.3866 0.5816 0.9593 0.042 Uiso 1 1 calc R U . C8 C 0.35622(11) 0.5615(2) 0.7793(12) 0.0348(13) Uani 1 1 d . . . C7 C 0.29723(12) 0.6352(2) 0.8689(13) 0.0402(15) Uani 1 1 d . . . H7 H 0.2833 0.6465 0.7909 0.048 Uiso 1 1 calc R U . C23 C 0.38657(13) 0.4682(2) 0.1786(14) 0.0430(16) Uani 1 1 d . . . H23 H 0.4032 0.4778 0.2115 0.052 Uiso 1 1 calc R U . C21 C 0.35787(15) 0.4266(2) -0.0498(13) 0.0475(17) Uani 1 1 d . . . N3 N 0.3506(2) 0.3760(3) -0.3805(14) 0.077(2) Uani 1 1 d . . . C6 C 0.31479(12) 0.6053(2) 0.7706(13) 0.0405(14) Uani 1 1 d . . . H6 H 0.3125 0.5964 0.6293 0.049 Uiso 1 1 calc R U . C16 C 0.47981(13) 0.5453(3) 0.9035(14) 0.0445(17) Uani 1 1 d . . . H16 H 0.4973 0.5468 0.9369 0.053 Uiso 1 1 calc R U . C22 C 0.38267(16) 0.4422(2) -0.0018(14) 0.0509(18) Uani 1 1 d . . . H22 H 0.3965 0.4350 -0.0909 0.061 Uiso 1 1 calc R U . C14 C 0.43624(13) 0.5593(3) 1.0006(14) 0.0475(17) Uani 1 1 d . . . H14 H 0.4241 0.5701 1.0974 0.057 Uiso 1 1 calc R U . C19 C 0.34162(14) 0.4645(3) 0.2672(16) 0.058(2) Uani 1 1 d . . . H19 H 0.3278 0.4715 0.3568 0.070 Uiso 1 1 calc R U . C15 C 0.46217(14) 0.5595(2) 1.0528(14) 0.0472(17) Uani 1 1 d . . . H15 H 0.4676 0.5692 1.1870 0.057 Uiso 1 1 calc R U . C24 C 0.3537(2) 0.3985(3) -0.2395(17) 0.061(2) Uani 1 1 d . . . C20 C 0.33764(16) 0.4375(3) 0.0843(16) 0.061(2) Uani 1 1 d . . . H20 H 0.3211 0.4268 0.0532 0.074 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 0.0205(5) 0.0365(6) 0.0351(6) 0.000 0.000 0.0041(4) O1 0.037(2) 0.050(2) 0.044(3) -0.002(2) -0.001(2) 0.0207(19) N2 0.028(2) 0.041(2) 0.040(3) -0.004(2) 0.002(2) 0.007(2) O2 0.050(3) 0.058(3) 0.046(3) 0.000(3) 0.011(3) 0.018(2) N1 0.026(2) 0.041(2) 0.043(3) -0.001(2) 0.003(2) -0.001(2) C11 0.031(3) 0.036(3) 0.038(4) -0.001(3) 0.003(3) 0.003(2) C2 0.030(3) 0.040(3) 0.043(4) -0.003(3) 0.001(3) 0.010(2) C13 0.031(3) 0.042(3) 0.038(4) -0.001(3) 0.001(3) 0.007(2) C3 0.040(3) 0.061(4) 0.035(4) 0.003(3) -0.004(3) 0.015(3) C1 0.032(3) 0.041(3) 0.041(4) -0.003(3) -0.002(3) 0.007(2) C10 0.036(3) 0.034(3) 0.038(4) -0.005(3) 0.000(3) 0.002(2) C9 0.027(3) 0.043(3) 0.049(4) -0.001(3) -0.003(3) 0.006(2) C18 0.036(3) 0.036(3) 0.040(4) -0.005(3) -0.005(3) 0.004(2) C17 0.025(3) 0.043(3) 0.038(4) -0.009(3) -0.001(3) -0.003(2) C5 0.026(3) 0.033(3) 0.042(4) 0.001(3) -0.001(3) 0.004(2) C4 0.033(3) 0.056(4) 0.044(4) 0.000(3) -0.003(3) 0.017(3) C12 0.032(3) 0.035(3) 0.037(3) 0.002(3) 0.000(3) 0.004(2) C8 0.028(3) 0.036(3) 0.040(3) 0.009(3) 0.002(3) 0.007(2) C7 0.030(3) 0.047(3) 0.043(4) -0.001(3) -0.006(3) 0.011(2) C23 0.039(3) 0.041(3) 0.049(4) -0.002(3) 0.004(3) 0.003(2) C21 0.053(4) 0.046(3) 0.043(4) 0.000(3) -0.005(4) 0.010(3) N3 0.114(7) 0.072(4) 0.044(4) -0.020(4) -0.020(5) 0.006(5) C6 0.037(3) 0.048(3) 0.037(3) -0.004(3) -0.005(3) 0.012(2) C16 0.028(3) 0.054(4) 0.052(5) -0.006(3) -0.005(3) 0.001(3) C22 0.058(4) 0.047(3) 0.047(5) -0.004(4) 0.003(4) 0.007(3) C14 0.037(3) 0.063(4) 0.043(4) -0.018(4) 0.003(3) 0.006(3) C19 0.037(3) 0.080(5) 0.058(5) -0.026(5) -0.013(4) 0.003(3) C15 0.046(4) 0.053(4) 0.042(4) -0.017(3) -0.008(3) 0.005(3) C24 0.083(6) 0.047(3) 0.055(5) 0.002(4) -0.013(5) 0.013(4) C20 0.049(4) 0.079(5) 0.057(6) -0.023(5) -0.012(4) 0.000(4) 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 105.2(3) . 14_565 O1 Zn1 N1 106.9(2) . 12 O1 Zn1 N1 116.0(2) 14_565 12 O1 Zn1 N1 116.0(2) . 11_465 O1 Zn1 N1 106.9(2) 14_565 11_465 N1 Zn1 N1 106.3(3) 12 11_465 C1 O1 Zn1 107.7(5) . . C10 N2 C11 118.4(6) . . C17 N1 C16 118.8(6) . . C17 N1 Zn1 120.9(5) . 3_564 C16 N1 Zn1 119.9(4) . 3_564 N2 C11 C12 122.5(6) . . N2 C11 C13 116.8(6) . . C12 C11 C13 120.7(6) . . C7 C2 C3 119.2(6) . . C7 C2 C1 122.4(6) . . C3 C2 C1 118.3(7) . . C17 C13 C14 116.6(6) . . C17 C13 C11 120.0(6) . . C14 C13 C11 123.4(6) . . C4 C3 C2 120.6(7) . . C4 C3 H3 119.7 . . C2 C3 H3 119.7 . . O2 C1 O1 123.7(7) . . O2 C1 C2 119.7(6) . . O1 C1 C2 116.6(7) . . N2 C10 C9 122.3(7) . . N2 C10 C18 116.3(6) . . C9 C10 C18 121.4(6) . . C8 C9 C10 120.2(6) . . C8 C9 H9 119.9 . . C10 C9 H9 119.9 . . C19 C18 C23 118.5(7) . . C19 C18 C10 120.9(7) . . C23 C18 C10 120.6(6) . . N1 C17 C13 123.4(7) . . N1 C17 H17 118.3 . . C13 C17 H17 118.3 . . C4 C5 C6 119.9(6) . . C4 C5 C8 121.3(6) . . C6 C5 C8 118.5(6) . . C3 C4 C5 120.4(6) . . C3 C4 H4 119.8 . . C5 C4 H4 119.8 . . C11 C12 C8 120.9(6) . . C11 C12 H12 119.5 . . C8 C12 H12 119.5 . . C9 C8 C12 115.7(6) . . C9 C8 C5 123.2(6) . . C12 C8 C5 121.0(6) . . C2 C7 C6 121.3(6) . . C2 C7 H7 119.3 . . C6 C7 H7 119.3 . . C22 C23 C18 122.0(7) . . C22 C23 H23 119.0 . . C18 C23 H23 119.0 . . C20 C21 C22 119.5(8) . . C20 C21 C24 120.8(8) . . C22 C21 C24 119.7(8) . . C7 C6 C5 118.5(7) . . C7 C6 H6 120.8 . . C5 C6 H6 120.8 . . N1 C16 C15 122.5(6) . . N1 C16 H16 118.7 . . C15 C16 H16 118.7 . . C23 C22 C21 119.4(7) . . C23 C22 H22 120.3 . . C21 C22 H22 120.3 . . C15 C14 C13 119.7(7) . . C15 C14 H14 120.1 . . C13 C14 H14 120.1 . . C18 C19 C20 119.5(8) . . C18 C19 H19 120.2 . . C20 C19 H19 120.2 . . C16 C15 C14 118.9(7) . . C16 C15 H15 120.5 . . C14 C15 H15 120.5 . . N3 C24 C21 178.1(9) . . C21 C20 C19 121.0(8) . . C21 C20 H20 119.5 . . C19 C20 H20 119.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Zn1 O1 1.972(5) . Zn1 O1 1.972(5) 14_565 Zn1 N1 2.058(6) 12 Zn1 N1 2.058(6) 11_465 O1 C1 1.283(9) . N2 C10 1.327(9) . N2 C11 1.327(9) . O2 C1 1.230(9) . N1 C17 1.333(7) . N1 C16 1.333(10) . N1 Zn1 2.058(6) 3_564 C11 C12 1.374(9) . C11 C13 1.488(9) . C2 C7 1.381(11) . C2 C3 1.386(10) . C2 C1 1.508(9) . C13 C17 1.390(9) . C13 C14 1.403(11) . C3 C4 1.383(10) . C3 H3 0.9300 . C10 C9 1.397(10) . C10 C18 1.488(10) . C9 C8 1.390(10) . C9 H9 0.9300 . C18 C19 1.391(10) . C18 C23 1.393(10) . C17 H17 0.9300 . C5 C4 1.384(11) . C5 C6 1.409(9) . C5 C8 1.493(8) . C4 H4 0.9300 . C12 C8 1.392(9) . C12 H12 0.9300 . C7 C6 1.400(9) . C7 H7 0.9300 . C23 C22 1.376(12) . C23 H23 0.9300 . C21 C20 1.379(12) . C21 C22 1.393(11) . C21 C24 1.461(13) . N3 C24 1.111(12) . C6 H6 0.9300 . C16 C15 1.371(11) . C16 H16 0.9300 . C22 H22 0.9300 . C14 C15 1.380(10) . C14 H14 0.9300 . C19 C20 1.404(12) . C19 H19 0.9300 . C15 H15 0.9300 . C20 H20 0.9300 . 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 C10 N2 C11 C12 0.8(10) . C10 N2 C11 C13 179.4(6) . N2 C11 C13 C17 17.3(9) . C12 C11 C13 C17 -164.1(6) . N2 C11 C13 C14 -163.0(7) . C12 C11 C13 C14 15.6(10) . C7 C2 C3 C4 2.2(11) . C1 C2 C3 C4 -179.8(7) . Zn1 O1 C1 O2 7.6(9) . Zn1 O1 C1 C2 -170.5(5) . C7 C2 C1 O2 153.6(7) . C3 C2 C1 O2 -24.3(11) . C7 C2 C1 O1 -28.2(10) . C3 C2 C1 O1 153.8(7) . C11 N2 C10 C9 0.2(10) . C11 N2 C10 C18 178.0(6) . N2 C10 C9 C8 -0.5(11) . C18 C10 C9 C8 -178.2(6) . N2 C10 C18 C19 162.6(7) . C9 C10 C18 C19 -19.6(11) . N2 C10 C18 C23 -16.7(10) . C9 C10 C18 C23 161.1(7) . C16 N1 C17 C13 -0.3(10) . Zn1 N1 C17 C13 172.0(5) 3_564 C14 C13 C17 N1 0.5(10) . C11 C13 C17 N1 -179.8(6) . C2 C3 C4 C5 -3.0(11) . C6 C5 C4 C3 1.8(10) . C8 C5 C4 C3 175.3(6) . N2 C11 C12 C8 -1.6(10) . C13 C11 C12 C8 180.0(6) . C10 C9 C8 C12 -0.2(9) . C10 C9 C8 C5 177.7(6) . C11 C12 C8 C9 1.2(9) . C11 C12 C8 C5 -176.8(6) . C4 C5 C8 C9 155.9(7) . C6 C5 C8 C9 -30.5(9) . C4 C5 C8 C12 -26.3(9) . C6 C5 C8 C12 147.2(6) . C3 C2 C7 C6 -0.1(10) . C1 C2 C7 C6 -178.1(6) . C19 C18 C23 C22 2.4(11) . C10 C18 C23 C22 -178.3(6) . C2 C7 C6 C5 -1.0(10) . C4 C5 C6 C7 0.2(10) . C8 C5 C6 C7 -173.5(6) . C17 N1 C16 C15 1.5(11) . Zn1 N1 C16 C15 -170.9(6) 3_564 C18 C23 C22 C21 -1.5(11) . C20 C21 C22 C23 -0.2(12) . C24 C21 C22 C23 -179.1(7) . C17 C13 C14 C15 -1.8(10) . C11 C13 C14 C15 178.5(7) . C23 C18 C19 C20 -1.7(12) . C10 C18 C19 C20 179.1(7) . N1 C16 C15 C14 -2.7(12) . C13 C14 C15 C16 2.8(12) . C22 C21 C20 C19 0.8(13) . C24 C21 C20 C19 179.8(8) . C18 C19 C20 C21 0.1(14) . loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons 1 0.250 0.000 0.820 326.3 8.3 2 0.750 0.000 0.320 326.3 8.3 3 0.500 0.250 0.976 326.3 11.2 4 1.000 0.250 0.476 326.3 11.2 5 0.250 0.500 0.691 326.3 8.3 6 0.750 0.500 0.191 326.3 8.3 7 0.500 0.750 0.476 326.3 11.2 8 1.000 0.750 0.976 326.3 11.2