#------------------------------------------------------------------------------ #$Date: 2024-06-13 05:30:55 +0300 (Thu, 13 Jun 2024) $ #$Revision: 292346 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571881.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_1571881 loop_ _publ_author_name 'Carroll, Robert C.' 'Coles, Simon J.' _publ_section_title ; Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes. ; _journal_coeditor_code LT5068 _journal_issue 4 _journal_name_full IUCrJ _journal_paper_doi 10.1107/S2052252524004871 _journal_volume 11 _journal_year 2024 _chemical_formula_moiety 'C36 H24 I6 N12 Zn3' _chemical_formula_sum 'C36 H24 I6 N12 Zn3' _chemical_formula_weight 1582.18 _chemical_name_systematic catena-[bis(mu-2,4,6-tri(pyridin-4-yl)-1,3,5-triazine)-hexaiodo-tri-zinc _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-03-26 _audit_creation_method ; Olex2 1.5-alpha (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _cell_angle_alpha 90 _cell_angle_beta 102.7800(10) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 35.3704(5) _cell_length_b 14.9099(2) _cell_length_c 31.7401(4) _cell_measurement_reflns_used 17533 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 69.1940 _cell_measurement_theta_min 2.5750 _cell_volume 16324.1(4) _computing_cell_refinement 'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)' _computing_molecular_graphics 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2016/6 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100.00(10) _diffrn_detector 'hybrid pixel array detector' _diffrn_detector_area_resol_mean 10 _diffrn_detector_dtime 0.000 _diffrn_detector_type 'Rigaku, HyPix Arc-100' _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames -------------------------------------------------------------------------- 1 \w 89.00 151.00 0.50 0.90 -- 83.39 33.00 138.00 124 2 \w 12.00 37.00 0.50 0.90 -- 83.39 -33.00 -20.00 50 3 \w 118.00 153.00 0.50 0.90 -- 83.39 19.00 -90.00 70 4 \w 38.00 64.00 0.50 0.90 -- 83.39 -57.00-120.00 52 5 \w 34.00 59.00 0.50 0.90 -- 83.39 -57.00 60.00 50 6 \w 13.00 38.00 0.50 0.90 -- 83.39 -37.00 -60.00 50 7 \w 63.00 93.00 0.50 0.90 -- 83.39 19.00 -90.00 60 8 \w 20.00 49.00 0.50 0.90 -- 83.39 -57.00 -30.00 58 9 \w 12.00 38.00 0.50 0.90 -- 83.39 -37.00 60.00 52 10 \w 40.00 65.00 0.50 0.90 -- 83.39 -99.00 150.00 50 11 \w 30.00 59.00 0.50 0.90 -- 83.39 -57.00 -90.00 58 12 \w 31.00 97.00 0.50 0.90 -- 83.39 -77.00-180.00 132 13 \w 100.00 145.00 0.50 0.90 -- 83.39 125.00 0.00 90 14 \w 13.00 38.00 0.50 0.90 -- 83.39 -37.00 -30.00 50 15 \w 12.00 37.00 0.50 0.90 -- 83.39 -37.00-120.00 50 16 \w 17.00 42.00 0.50 0.90 -- 83.39 -37.00 0.00 50 17 \w 36.00 61.00 0.50 0.90 -- 83.39 -57.00 0.00 50 18 \w 32.00 58.00 0.50 0.90 -- 83.39 -77.00-150.00 52 19 \w 63.00 88.00 0.50 0.90 -- 83.39 -77.00-150.00 50 20 \w 12.00 39.00 0.50 0.90 -- 83.39 -37.00 30.00 54 21 \w -35.00 -10.00 0.50 0.90 -- -79.34 33.00 138.00 50 22 \w -135.00-110.00 0.50 0.90 -- -79.34 -33.00 -20.00 50 23 \w -39.00 -13.00 0.50 0.90 -- -79.34 37.00 -60.00 52 24 \w -35.00 -9.00 0.50 0.90 -- -79.34 37.00-120.00 52 25 \w -61.00 -12.00 0.50 0.90 -- -79.34 57.00 -30.00 98 26 \w -37.00 -12.00 0.50 0.90 -- -79.34 37.00 -90.00 50 27 \w -127.00 -91.00 0.50 0.45 -- -55.07 -33.00 -20.00 72 28 \w -86.00 -47.00 0.50 0.45 -- -55.07 -33.00 -20.00 78 29 \w -16.00 9.00 0.50 0.45 -- -55.07 19.00 90.00 50 30 \w -19.00 16.00 0.50 0.45 -- -55.07 33.00 138.00 70 31 \w 43.00 69.00 0.50 0.45 -- 52.07 33.00 138.00 52 32 \w 98.00 123.00 0.50 0.45 -- 52.07 33.00 138.00 50 33 \w -10.00 21.00 0.50 0.45 -- 52.07 -33.00 -20.00 62 34 \w -4.00 22.00 0.50 0.45 -- 52.07 -19.00-180.00 52 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_details 'Rigaku, UG2 \k goniometer' _diffrn_measurement_device_type ; Rigaku 007HF diffractometer equipped with Arc)Sec VHF Varimax confocal mirrors and a UG2 goniometer and HyPix Arc-100 detector ; _diffrn_measurement_method 'profile data from \w-scans' _diffrn_measurement_specimen_support 'MiTeGen loops' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0344521000 _diffrn_orient_matrix_UB_12 0.0224875000 _diffrn_orient_matrix_UB_13 -0.0375016000 _diffrn_orient_matrix_UB_21 0.0282703000 _diffrn_orient_matrix_UB_22 0.0368533000 _diffrn_orient_matrix_UB_23 -0.0263861000 _diffrn_orient_matrix_UB_31 0.0028333000 _diffrn_orient_matrix_UB_32 -0.0938557000 _diffrn_orient_matrix_UB_33 -0.0193767000 _diffrn_radiation_collimation 0.3 _diffrn_radiation_monochromator 'Arc)Sec VHF Varimax focusing mirrors' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0325 _diffrn_reflns_av_unetI/netI 0.0242 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_limit_h_max 41 _diffrn_reflns_limit_h_min -42 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_number 64990 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.989 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.250 _diffrn_reflns_theta_min 2.562 _diffrn_source 'Rotating anode' _diffrn_source_current 30.0 _diffrn_source_power 1.2 _diffrn_source_target Cu _diffrn_source_type 'Rigaku 007 HF' _diffrn_source_voltage 40.0 _exptl_absorpt_coefficient_mu 19.034 _exptl_absorpt_correction_T_max 0.336 _exptl_absorpt_correction_T_min 0.084 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.288 _exptl_crystal_description block _exptl_crystal_F_000 5856 _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.08 _refine_diff_density_max 1.059 _refine_diff_density_min -0.669 _refine_diff_density_rms 0.092 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.118 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 614 _refine_ls_number_reflns 14777 _refine_ls_number_restraints 25 _refine_ls_restrained_S_all 1.122 _refine_ls_R_factor_all 0.0489 _refine_ls_R_factor_gt 0.0443 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0811P)^2^+19.7653P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1357 _refine_ls_wR_factor_ref 0.1385 _reflns_Friedel_coverage 0.000 _reflns_number_gt 12540 _reflns_number_total 14777 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lt5068.cif _cod_data_source_block 4_mbp_4_10_96c _cod_database_code 1571881 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula '(Zn3 I6 N12 H24 C36) (C14 H12 O)2 (C6 H12)4' _chemical_oxdiff_usercomment 4-methylbenzophenone _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 0.311 _shelx_estimated_absorpt_t_min 0.073 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances I306-Zn33 \\sim I406-Zn43 with sigma of 0.02 I305-Zn33 \\sim I405-Zn43 with sigma of 0.02 Zn33-N312 \\sim Zn43-N312 with sigma of 0.02 I306-I305 \\sim I406-I405 with sigma of 0.04 I306-N312 \\sim I406-N312 with sigma of 0.04 I305-N312 \\sim I405-N312 with sigma of 0.04 I301-Zn31 \\sim I401-Zn41 with sigma of 0.02 I302-Zn31 \\sim I402-Zn41 with sigma of 0.02 Zn31-N301 \\sim Zn41-N301 with sigma of 0.02 I301-I302 \\sim I401-I402 with sigma of 0.04 I301-N301 \\sim I401-N301 with sigma of 0.04 I302-N301 \\sim I402-N301 with sigma of 0.04 I406-Zn43 \\sim I506-Zn53 with sigma of 0.02 I505-Zn53 \\sim I405-Zn43 with sigma of 0.02 I304-Zn32 \\sim I404-Zn42 with sigma of 0.02 I303-Zn32 \\sim I403-Zn42 with sigma of 0.02 Zn32-N307 \\sim Zn42-N307 with sigma of 0.02 Zn32-N306 \\sim Zn42-N306 with sigma of 0.02 I304-I303 \\sim I404-I403 with sigma of 0.04 I304-N307 \\sim I404-N307 with sigma of 0.04 I304-N306 \\sim I404-N306 with sigma of 0.04 I303-N307 \\sim I403-N307 with sigma of 0.04 I303-N306 \\sim I403-N306 with sigma of 0.04 3. Others Sof(I403)=Sof(Zn42)=Sof(I404)=1-FVAR(1) Sof(I304)=Sof(I303)=Sof(Zn32)=FVAR(1) Fixed Sof: I306(0.50573) I301(0.64879) I302(0.64879) I305(0.50573) Zn33(0.50573) Zn31(0.64879) I405(0.4084) Zn43(0.4084) I406(0.4084) I401(0.31861) Zn41(0.31861) I402(0.31861) I505(0.0859) Zn53(0.0859) I506(0.0859) I502(0.03261) I501(0.03261) Zn51(0.03261) Fixed Uiso: I505(0.08) Zn53(0.08) I506(0.08) I502(0.08) I501(0.08) Zn51(0.08) 4.a Aromatic/amide H refined with riding coordinates: C302(H302), C331(H331), C301(H301), C330(H330), C310(H310), C313(H313), C335(H335), C336(H336), C314(H314), C312(H312), C311(H311), C317(H317), C320(H320), C315(H315), C318(H318), C329(H329), C319(H319), C323(H323), C304(H304), C328(H328), C322(H322), C332(H332), C305(H305), C333(H333) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 2024ncs7022c_rc1_a.res in C2/c 2024ncs7022c_rc1.res created by SHELXL-2016/6 at 09:34:28 on 26-Mar-2024 REM Old TITL 2024NCS7022c_RC1 in C2/c REM SHELXT solution in C2/c REM R1 0.325, Rweak 0.060, Alpha 0.051, Orientation as input REM Formula found by SHELXT: C36 N13 Zn9 CELL 1.54184 35.3704 14.9099 31.7401 90 102.78 90 ZERR 8 0.0005 0.0002 0.0004 0 0.001 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H I N Zn UNIT 288 192 48 96 24 SADI I306 Zn33 I406 Zn43 SADI I305 Zn33 I405 Zn43 SADI Zn33 N312 Zn43 N312 SADI 0.04 I306 I305 I406 I405 SADI 0.04 I306 N312 I406 N312 SADI 0.04 I305 N312 I405 N312 SADI I301 Zn31 I401 Zn41 SADI I302 Zn31 I402 Zn41 SADI Zn31 N301 Zn41 N301 SADI 0.04 I301 I302 I401 I402 SADI 0.04 I301 N301 I401 N301 SADI 0.04 I302 N301 I402 N301 SADI I406 Zn43 I506 Zn53 SADI I505 Zn53 I405 Zn43 SADI I304 Zn32 I404 Zn42 SADI I303 Zn32 I403 Zn42 SADI Zn32 N307 Zn42 N307 SADI Zn32 N306 Zn42 N306 SADI 0.04 I304 I303 I404 I403 SADI 0.04 I304 N307 I404 N307 SADI 0.04 I304 N306 I404 N306 SADI 0.04 I303 N307 I403 N307 SADI 0.04 I303 N306 I403 N306 L.S. 10 0 0 PLAN 76 SIZE 0.08 0.17 0.29 TEMP -173 CONF BOND $H list 4 MORE -1 fmap 2 53 ABIN ACTA OMIT -4 0 4 OMIT -2 2 6 OMIT 2 2 0 REM REM REM WGHT 0.081100 19.765299 FVAR 0.05857 0.55100 PART 1 I304 3 0.269018 0.262524 0.701936 21.00000 0.08519 0.03939 = 0.07983 -0.01425 0.02687 -0.01435 I306 3 0.642629 0.595626 0.494309 10.50573 0.06905 0.08667 = 0.05981 0.02584 0.00372 -0.00528 I301 3 0.385614 1.237378 0.936165 10.64879 0.08698 0.03938 = 0.06444 -0.00222 -0.00233 0.00788 I302 3 0.478738 1.136043 0.871408 10.64879 0.07244 0.07314 = 0.05455 -0.00148 0.00865 -0.02832 I303 3 0.375915 0.332183 0.798753 21.00000 0.10167 0.04826 = 0.05182 0.00381 0.00506 0.00785 I305 3 0.599554 0.733109 0.600469 10.50573 0.07731 0.04109 = 0.07901 -0.00284 -0.01790 0.01348 ZN33 5 0.622127 0.594293 0.566074 10.50573 0.05798 0.04780 = 0.05387 0.01074 0.00302 -0.00135 ZN31 5 0.420293 1.115374 0.904777 10.64879 0.05358 0.03685 = 0.04140 0.00262 -0.00665 -0.00828 ZN32 5 0.328712 0.357633 0.726377 21.00000 0.08185 0.02671 = 0.05462 -0.00179 0.00504 0.00521 PART 0 N303 4 0.277615 0.946485 0.729871 11.00000 0.04871 0.02711 = 0.05063 0.00472 -0.00520 -0.00492 N309 4 0.422684 0.223130 0.562129 11.00000 0.05364 0.03993 = 0.05338 -0.00366 -0.00633 -0.00191 N302 4 0.316200 0.817393 0.752419 11.00000 0.05125 0.02608 = 0.05297 0.00290 -0.00481 -0.00329 N310 4 0.474069 0.271779 0.530810 11.00000 0.05378 0.04353 = 0.04668 -0.00603 -0.00127 -0.00244 N304 4 0.262237 0.807180 0.693564 11.00000 0.05301 0.02601 = 0.05575 0.00090 -0.00120 -0.00503 N312 4 0.577643 0.504764 0.562063 11.00000 0.05801 0.04030 = 0.06312 -0.00063 -0.00959 -0.00391 N308 4 0.460447 0.349496 0.590208 11.00000 0.05404 0.04397 = 0.05151 -0.00608 -0.00645 0.00148 N307 4 0.358861 0.338526 0.677951 11.00000 0.08630 0.04423 = 0.06148 -0.00477 0.01649 -0.00114 N306 4 0.314012 0.491720 0.721339 11.00000 0.07491 0.03217 = 0.06465 -0.00187 0.01255 0.00222 N305 4 0.165612 1.028580 0.610347 11.00000 0.05975 0.03788 = 0.06134 0.00549 -0.01393 -0.01311 N311 4 0.431027 -0.012257 0.450869 11.00000 0.06862 0.04588 = 0.05444 -0.00367 -0.00941 0.00468 N301 4 0.378539 1.048855 0.859030 11.00000 0.07953 0.02741 = 0.05715 0.00704 -0.01809 -0.00703 C326 1 0.480835 0.335890 0.559940 11.00000 0.05396 0.03998 = 0.04511 -0.00163 -0.00662 0.00235 C308 1 0.292137 0.772148 0.721897 11.00000 0.04615 0.03082 = 0.05087 0.00181 -0.00143 -0.00376 C306 1 0.307094 0.904370 0.755804 11.00000 0.05241 0.03012 = 0.04911 0.00256 0.00173 -0.00736 C303 1 0.331063 0.956270 0.791349 11.00000 0.05471 0.02952 = 0.05023 0.00394 -0.00700 -0.00446 C324 1 0.430842 0.292683 0.588753 11.00000 0.05520 0.04111 = 0.04644 -0.00322 -0.00336 0.00211 C325 1 0.445434 0.214440 0.534133 11.00000 0.05611 0.03981 = 0.04151 -0.00248 -0.00496 -0.00087 C302 1 0.325091 1.045423 0.798196 11.00000 0.05953 0.03370 = 0.05183 -0.00020 -0.00434 -0.00001 AFIX 43 H302 2 0.304678 1.076975 0.779598 11.00000 -1.20000 AFIX 0 C316 1 0.299536 0.674734 0.720562 11.00000 0.05919 0.03003 = 0.05377 0.00267 0.00539 -0.00160 C309 1 0.224486 0.940484 0.667673 11.00000 0.05339 0.03254 = 0.04956 0.00823 -0.00343 -0.00673 C334 1 0.514365 0.395402 0.560268 11.00000 0.05439 0.04718 = 0.05010 -0.00996 -0.00452 0.00420 C307 1 0.256416 0.894939 0.698541 11.00000 0.04911 0.03099 = 0.04921 0.00027 -0.00074 -0.00507 C321 1 0.405973 0.308143 0.619541 11.00000 0.06306 0.04079 = 0.05643 -0.00478 -0.00102 -0.00175 C327 1 0.440693 0.134447 0.505184 11.00000 0.06297 0.03507 = 0.04598 -0.00336 -0.00755 -0.00647 C331 1 0.467852 0.111814 0.482502 11.00000 0.05285 0.04737 = 0.05762 -0.00967 -0.01088 0.00231 AFIX 43 H331 2 0.490760 0.146691 0.485390 11.00000 -1.20000 AFIX 0 C301 1 0.348957 1.088899 0.832295 11.00000 0.06790 0.03150 = 0.05161 0.00151 -0.00354 0.00289 AFIX 43 H301 2 0.344099 1.150354 0.836977 11.00000 -1.20000 AFIX 0 C330 1 0.462115 0.038208 0.455310 11.00000 0.06054 0.04385 = 0.06024 -0.00102 -0.00737 0.00901 AFIX 43 H330 2 0.481133 0.023771 0.439439 11.00000 -1.20000 AFIX 0 C310 1 0.217364 1.030770 0.672890 11.00000 0.06522 0.03972 = 0.06428 0.00011 -0.01834 -0.00675 AFIX 43 H310 2 0.232633 1.063989 0.696070 11.00000 -1.20000 AFIX 0 C313 1 0.201336 0.895675 0.634053 11.00000 0.07625 0.03549 = 0.06713 0.00057 -0.02703 -0.00155 AFIX 43 H313 2 0.205298 0.833620 0.629779 11.00000 -1.20000 AFIX 0 C335 1 0.529360 0.405431 0.524636 11.00000 0.06580 0.05669 = 0.05608 -0.01196 -0.00232 -0.00703 AFIX 43 H335 2 0.518304 0.374211 0.498751 11.00000 -1.20000 AFIX 0 C336 1 0.560460 0.460768 0.526343 11.00000 0.06458 0.06119 = 0.05799 -0.00618 0.00176 -0.01181 AFIX 43 H336 2 0.570267 0.468232 0.501012 11.00000 -1.20000 AFIX 0 C314 1 0.339019 0.547948 0.745548 11.00000 0.07489 0.03926 = 0.08066 -0.01012 -0.00879 0.00552 AFIX 43 H314 2 0.362262 0.524432 0.762929 11.00000 -1.20000 AFIX 0 C312 1 0.172268 0.941408 0.606506 11.00000 0.08266 0.03815 = 0.07506 0.00074 -0.03414 -0.00701 AFIX 43 H312 2 0.156118 0.909205 0.583579 11.00000 -1.20000 AFIX 0 C311 1 0.187785 1.070995 0.643831 11.00000 0.06788 0.03682 = 0.07929 -0.00384 -0.02073 -0.00341 AFIX 43 H311 2 0.182801 1.132679 0.647786 11.00000 -1.20000 AFIX 0 C317 1 0.274511 0.617397 0.695168 11.00000 0.07008 0.03550 = 0.06890 0.00519 -0.02036 -0.00644 AFIX 43 H317 2 0.251498 0.639550 0.676766 11.00000 -1.20000 AFIX 0 C320 1 0.369138 0.274422 0.612643 11.00000 0.06830 0.07092 = 0.07131 -0.01979 0.01227 -0.00352 AFIX 43 H320 2 0.359020 0.240191 0.587426 11.00000 -1.20000 AFIX 0 C315 1 0.332491 0.637909 0.746299 11.00000 0.06597 0.04094 = 0.08002 -0.00759 -0.01271 0.00474 AFIX 43 H315 2 0.350714 0.675517 0.764631 11.00000 -1.20000 AFIX 0 C318 1 0.282673 0.527437 0.696265 11.00000 0.08151 0.03384 = 0.07337 -0.00863 -0.00659 -0.01058 AFIX 43 H318 2 0.264908 0.488628 0.678075 11.00000 -1.20000 AFIX 0 C329 1 0.405198 0.006520 0.473443 11.00000 0.08230 0.06512 = 0.08572 -0.01974 0.01521 -0.02925 AFIX 43 H329 2 0.383598 -0.032455 0.471218 11.00000 -1.20000 AFIX 0 C319 1 0.346880 0.290016 0.642076 11.00000 0.07410 0.06920 = 0.07490 -0.01564 0.01320 -0.00383 AFIX 43 H319 2 0.321559 0.265027 0.636723 11.00000 -1.20000 AFIX 0 C323 1 0.394501 0.372429 0.684484 11.00000 0.09574 0.08901 = 0.06951 -0.02875 0.01857 -0.02934 AFIX 43 H323 2 0.403774 0.407142 0.709757 11.00000 -1.20000 AFIX 0 C304 1 0.361401 0.913345 0.820125 11.00000 0.11927 0.02540 = 0.10455 -0.01051 -0.05957 0.00343 AFIX 43 H304 2 0.366141 0.851133 0.817386 11.00000 -1.20000 AFIX 0 C328 1 0.407863 0.081474 0.500788 11.00000 0.08278 0.06805 = 0.08073 -0.02631 0.02360 -0.02296 AFIX 43 H328 2 0.388018 0.095228 0.515617 11.00000 -1.20000 AFIX 0 C322 1 0.418569 0.359537 0.656316 11.00000 0.08386 0.08422 = 0.06451 -0.02234 0.01300 -0.02023 AFIX 43 H322 2 0.443667 0.385755 0.662084 11.00000 -1.20000 AFIX 0 C332 1 0.563750 0.492272 0.596814 11.00000 0.09988 0.11777 = 0.06142 -0.03201 0.01311 -0.05404 AFIX 43 H332 2 0.576391 0.520986 0.622846 11.00000 -1.20000 AFIX 0 C305 1 0.384021 0.963055 0.852228 11.00000 0.11341 0.03132 = 0.10900 -0.01050 -0.06717 0.00231 AFIX 43 H305 2 0.405119 0.933838 0.870909 11.00000 -1.20000 AFIX 0 C333 1 0.532112 0.440189 0.597394 11.00000 0.10585 0.10716 = 0.06579 -0.03323 0.02072 -0.05482 AFIX 43 H333 2 0.522488 0.434899 0.622955 11.00000 -1.20000 AFIX 0 PART 2 I405 3 0.611072 0.735335 0.598929 10.40840 0.06595 0.03910 = 0.14300 0.00578 -0.03096 0.01056 ZN43 5 0.624083 0.589663 0.565017 10.40840 0.05939 0.02841 = 0.07875 0.01307 -0.04725 -0.01166 I406 3 0.641426 0.579891 0.492341 10.40840 0.08269 0.09161 = 0.08134 0.03447 -0.00996 -0.02283 I401 3 0.375502 1.230249 0.944446 10.31861 0.24153 0.03860 = 0.09830 0.00272 -0.02524 0.03799 ZN41 5 0.412962 1.117998 0.909751 10.31861 0.15248 0.01934 = 0.07246 0.00680 -0.05734 -0.00922 I402 3 0.471353 1.150624 0.877441 10.31861 0.13134 0.08534 = 0.11910 0.04266 -0.06817 -0.06227 PART 3 I505 3 0.624849 0.741687 0.577584 10.08590 10.08000 ZN53 5 0.628709 0.582361 0.552287 10.08590 10.08000 I506 3 0.647656 0.548003 0.480696 10.08590 10.08000 I502 3 0.444743 1.200494 0.907998 10.03261 10.08000 I501 3 0.328784 1.194133 0.944073 10.03261 10.08000 ZN51 5 0.381672 1.121291 0.918726 10.03261 10.08000 PART 2 I403 3 0.363758 0.321892 0.795688 -21.00000 0.14527 0.07175 = 0.10186 0.03776 0.05190 0.04813 ZN42 5 0.323135 0.351708 0.720644 -21.00000 0.11929 0.03457 = 0.08531 -0.01450 0.05762 -0.01075 I404 3 0.258212 0.271279 0.691511 -21.00000 0.10540 0.04769 = 0.16166 -0.03857 0.07653 -0.02959 HKLF 4 REM 2024ncs7022c_rc1_a.res in C2/c REM R1 = 0.0443 for 12540 Fo > 4sig(Fo) and 0.0489 for all 14777 data REM 614 parameters refined using 25 restraints END WGHT 0.0820 18.2191 REM Highest difference peak 1.059, deepest hole -0.669, 1-sigma level 0.092 Q1 1 0.5822 0.7239 0.6219 11.00000 0.05 1.06 Q2 1 0.2437 0.2649 0.7239 11.00000 0.05 1.05 Q3 1 0.4977 1.1452 0.8391 11.00000 0.05 1.02 Q4 1 0.4053 1.2373 0.9139 11.00000 0.05 0.90 Q5 1 0.2813 1.1758 0.9024 11.00000 0.05 0.80 Q6 1 0.4414 1.1225 0.8774 11.00000 0.05 0.77 Q7 1 0.3625 1.2368 0.9759 11.00000 0.05 0.77 Q8 1 0.6234 0.5814 0.5214 11.00000 0.05 0.75 Q9 1 0.3531 0.3383 0.8244 11.00000 0.05 0.74 Q10 1 0.6602 0.5959 0.4648 11.00000 0.05 0.67 Q11 1 0.3829 0.3233 0.7609 11.00000 0.05 0.66 Q12 1 0.6003 0.5923 0.6020 11.00000 0.05 0.64 Q13 1 0.4613 1.1333 0.9000 11.00000 0.05 0.63 Q14 1 0.2817 0.2677 0.6655 11.00000 0.05 0.63 Q15 1 0.3405 0.3288 0.8319 11.00000 0.05 0.60 Q16 1 0.6376 0.5956 0.5377 11.00000 0.05 0.55 Q17 1 0.3001 0.3581 0.7480 11.00000 0.05 0.54 Q18 1 0.6000 0.7676 0.6036 11.00000 0.05 0.52 Q19 1 0.4622 1.1911 0.8960 11.00000 0.05 0.50 Q20 1 0.2960 1.1141 0.9180 11.00000 0.05 0.48 Q21 1 0.3470 0.3577 0.6922 11.00000 0.05 0.47 Q22 1 0.4778 1.0816 0.8643 11.00000 0.05 0.46 Q23 1 0.2856 1.2313 0.9550 11.00000 0.05 0.45 Q24 1 0.3150 1.1793 0.9405 11.00000 0.05 0.44 Q25 1 0.3003 0.2685 0.7419 11.00000 0.05 0.43 Q26 1 0.4047 1.1141 0.9457 11.00000 0.05 0.42 Q27 1 0.2180 0.2925 0.7061 11.00000 0.05 0.39 Q28 1 0.3779 0.2364 0.6230 11.00000 0.05 0.34 Q29 1 0.6825 0.5699 0.4794 11.00000 0.05 0.32 Q30 1 0.3808 1.1750 0.9512 11.00000 0.05 0.32 Q31 1 0.3185 0.2986 0.7995 11.00000 0.05 0.32 Q32 1 0.4155 0.3575 0.7213 11.00000 0.05 0.31 Q33 1 0.2605 0.3323 0.7080 11.00000 0.05 0.30 Q34 1 0.2591 0.8432 0.6996 11.00000 0.05 0.29 Q35 1 0.2600 0.2035 0.6922 11.00000 0.05 0.28 Q36 1 0.4227 1.2070 0.8756 11.00000 0.05 0.28 Q37 1 0.5571 0.5558 0.5996 11.00000 0.05 0.27 Q38 1 0.4251 0.2042 0.5670 11.00000 0.05 0.27 Q39 1 0.2798 0.8080 0.6823 11.00000 0.05 0.27 Q40 1 0.5354 0.3823 0.5346 11.00000 0.05 0.26 Q41 1 0.4199 0.3135 0.6055 11.00000 0.05 0.25 Q42 1 0.1992 0.8009 0.5726 11.00000 0.05 0.25 Q43 1 0.4902 0.2797 0.5192 11.00000 0.05 0.25 Q44 1 0.3571 1.0627 0.8802 11.00000 0.05 0.25 Q45 1 0.5416 0.5083 0.5843 11.00000 0.05 0.25 Q46 1 0.6448 0.6513 0.5113 11.00000 0.05 0.24 Q47 1 0.6177 0.5446 0.5648 11.00000 0.05 0.24 Q48 1 0.4431 0.3380 0.5841 11.00000 0.05 0.24 Q49 1 0.2402 0.8086 0.7252 11.00000 0.05 0.24 Q50 1 0.4603 0.2800 0.5406 11.00000 0.05 0.24 Q51 1 0.4666 0.2491 0.5341 11.00000 0.05 0.24 Q52 1 0.2575 0.9442 0.7595 11.00000 0.05 0.23 Q53 1 0.4587 -0.0060 0.4135 11.00000 0.05 0.23 Q54 1 0.3597 0.9759 0.8659 11.00000 0.05 0.23 Q55 1 0.4022 0.3130 0.6341 11.00000 0.05 0.23 Q56 1 0.2994 0.7169 0.7188 11.00000 0.05 0.23 Q57 1 0.3829 0.4030 0.6618 11.00000 0.05 0.23 Q58 1 0.4522 0.3635 0.6159 11.00000 0.05 0.23 Q59 1 0.3789 1.2972 0.9224 11.00000 0.05 0.22 Q60 1 0.5233 1.1073 0.8603 11.00000 0.05 0.22 Q61 1 0.2861 0.6888 0.7609 11.00000 0.05 0.22 Q62 1 0.5197 0.5006 0.4647 11.00000 0.05 0.22 Q63 1 0.4404 0.1051 0.5106 11.00000 0.05 0.22 Q64 1 0.4372 1.0742 0.9267 11.00000 0.05 0.22 Q65 1 0.3213 1.0967 0.8841 11.00000 0.05 0.21 Q66 1 0.3423 0.4777 0.7072 11.00000 0.05 0.21 Q67 1 0.4397 0.0252 0.4720 11.00000 0.05 0.21 Q68 1 0.1803 1.0168 0.5979 11.00000 0.05 0.21 Q69 1 0.3807 0.3186 0.6035 11.00000 0.05 0.21 Q70 1 0.4241 0.1251 0.4996 11.00000 0.05 0.21 Q71 1 0.3796 0.0173 0.4799 11.00000 0.05 0.20 Q72 1 0.4066 0.3889 0.6372 11.00000 0.05 0.20 Q73 1 0.5228 0.4378 0.5433 11.00000 0.05 0.20 Q74 1 0.2845 0.3629 0.6605 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6.76 0 4 -14 215.35 6.44 0 -4 -14 211.54 6.42 0 -4 -14 213.13 6.47 0 4 -15 14.29 0.86 0 -4 -15 13.05 0.87 0 -4 -15 10.80 1.14 0 4 -15 12.24 2.23 0 4 -15 11.63 1.16 0 -4 -15 11.99 0.84 0 -4 -15 11.39 0.86 0 4 -15 12.27 0.86 0 -4 -16 95.15 3.26 0 -4 -16 97.81 3.25 0 4 -16 99.88 3.24 0 4 -16 99.62 3.64 0 -4 -16 97.75 3.61 0 4 -16 99.75 3.26 0 -4 -16 100.11 3.24 0 -4 -17 17.62 1.07 0 4 -17 16.67 1.01 0 -4 -17 17.19 1.04 0 4 -17 15.97 2.13 0 -4 17 21.72 1.96 0 4 -17 16.60 1.36 0 -4 -17 18.40 1.03 0 4 -17 17.75 1.04 0 -4 -18 5.30 0.70 0 4 -18 3.76 0.65 0 -4 18 5.78 1.56 0 4 -18 4.20 1.80 0 4 -18 3.03 0.67 0 -4 -18 2.73 0.67 0 -4 -18 2.94 0.66 0 4 -19 239.79 7.25 0 -4 -19 233.10 7.26 0 -4 -19 233.05 7.25 0 4 -19 218.15 8.67 0 -4 -19 232.57 7.23 0 4 -19 240.32 7.25 0 -4 -20 86.94 2.97 0 -4 -20 86.90 2.99 0 4 -20 79.52 4.25 0 4 -20 85.45 2.96 0 -4 -20 83.29 2.94 0 -4 -21 6.94 0.80 0 -4 -21 7.04 0.78 0 -4 21 5.51 1.75 0 4 -21 7.28 1.80 0 4 21 6.92 1.88 0 -4 21 8.47 1.70 0 4 -21 6.59 0.77 0 -4 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14.60 1.12 0 4 -30 2.26 0.61 0 -4 30 2.90 1.07 0 -4 30 3.72 1.51 0 4 30 5.71 1.74 0 4 -30 1.86 0.71 0 -4 -30 1.96 0.71 0 -4 -30 1.98 0.76 0 4 -31 0.27 0.51 0 4 -31 0.85 0.66 0 -4 -31 0.43 0.62 0 -4 -31 0.26 0.67 0 -4 -31 0.17 0.56 0 -4 31 0.37 1.49 0 4 -32 12.52 0.79 0 4 -32 14.76 0.93 0 -4 -32 15.40 0.92 0 -4 -32 15.14 0.97 0 4 -33 19.18 0.97 0 -4 -33 18.33 0.96 0 -4 -33 19.41 1.01 0 -4 -34 1.91 0.55 0 -4 -34 1.98 0.52 0 4 -34 1.92 0.53 0 4 -35 0.67 0.45 0 -4 -35 0.78 0.46 0 -4 -36 0.35 0.38 0 4 -36 0.21 0.38 0 -6 0 1470.09 42.06 0 -6 0 1474.51 42.14 0 -6 0 1535.82 42.46 0 -6 0 1395.61 42.07 0 -6 0 1424.58 42.20 0 -6 0 1599.73 42.60 0 -6 -1 216.90 6.45 0 -6 1 218.56 6.56 0 -6 1 216.08 6.46 0 -6 -1 217.15 6.53 0 -6 1 207.12 6.50 0 -6 -1 218.62 6.79 0 -6 1 210.75 6.62 0 -6 -1 230.91 6.48 0 -6 -1 209.78 6.60 0 -6 1 230.58 7.12 0 -6 -1 234.30 6.95 0 -6 2 2020.29 57.47 0 -6 -2 1951.98 57.51 0 -6 2 1978.35 57.57 0 -6 -2 1991.10 57.45 0 -6 -2 1965.40 57.60 0 -6 2 1959.78 57.56 0 -6 -2 2020.37 57.46 0 -6 2 2021.59 58.02 0 -6 2 1946.13 57.63 0 -6 -2 2217.72 57.86 0 -6 -3 18.93 0.93 0 -6 3 19.00 1.06 0 -6 -3 21.18 0.86 0 -6 3 19.99 0.88 0 -6 -3 20.03 1.08 0 -6 3 18.43 1.01 0 -6 -3 19.00 0.84 0 -6 3 18.46 1.67 0 -6 3 17.99 1.11 0 -6 4 9.54 0.96 0 -6 4 9.52 0.72 0 -6 -4 11.28 0.68 0 -6 -4 11.36 0.75 0 -6 4 10.38 0.92 0 -6 -4 9.84 0.90 0 -6 4 9.89 1.00 0 -6 4 8.22 1.52 0 -6 -4 12.08 0.66 0 -6 -5 200.49 5.95 0 -6 5 199.81 5.95 0 -6 5 193.00 6.10 0 -6 -5 195.84 5.85 0 -6 5 191.84 6.19 0 6 5 203.19 5.89 0 -6 -5 204.63 6.07 0 -6 5 188.98 6.52 0 -6 -5 198.65 5.90 0 -6 -6 22.51 0.98 0 -6 -6 22.02 0.94 0 -6 6 21.65 1.23 0 -6 -6 21.68 0.87 0 6 6 21.86 1.13 0 -6 6 22.39 0.99 0 -6 -6 22.34 1.11 0 -6 -6 21.87 0.91 0 -6 6 19.97 1.71 0 -6 -7 14.79 0.78 0 -6 -7 14.17 0.78 0 -6 7 14.92 1.07 0 -6 -7 15.32 0.86 0 -6 -7 14.61 0.70 0 6 7 15.20 1.22 0 -6 -7 16.51 0.92 0 -6 7 14.83 1.01 0 -6 7 13.63 1.48 0 -6 8 77.59 2.79 0 -6 -8 79.45 2.59 0 -6 -8 79.41 2.52 0 -6 -8 80.28 2.64 0 -6 -8 76.66 2.50 0 6 8 77.00 3.11 0 -6 -8 86.72 2.70 0 -6 8 80.37 2.93 0 -6 8 76.45 3.23 0 -6 -8 76.00 2.49 0 -6 -9 1.09 0.68 0 -6 9 2.27 0.91 0 -6 -9 1.73 0.54 0 -6 -9 2.46 0.64 0 -6 -9 4.02 0.58 0 -6 -9 3.03 0.70 0 -6 9 1.75 1.10 0 6 9 3.54 1.44 0 6 -9 3.25 2.10 0 -6 -9 2.23 0.52 0 -6 9 1.03 1.29 0 -6 -10 35.07 1.45 0 -6 -10 34.36 1.30 0 -6 -10 35.58 1.36 0 -6 10 32.34 1.58 0 -6 -10 36.23 1.46 0 6 -10 36.56 3.03 0 6 10 32.97 2.34 0 -6 -10 41.00 1.49 0 -6 10 33.40 2.03 0 -6 -10 33.66 1.31 0 -6 10 35.59 2.07 0 -6 -11 266.34 8.22 0 -6 -11 286.82 8.33 0 -6 11 265.71 8.43 0 6 -11 283.77 8.29 0 -6 -11 271.28 8.27 0 -6 -11 287.76 8.40 0 -6 11 268.29 9.06 0 6 -11 281.70 10.20 0 6 11 273.29 9.32 0 -6 -11 271.09 8.26 0 -6 -11 272.30 8.26 0 -6 11 285.94 8.97 0 -6 -12 508.29 14.22 0 -6 -12 488.91 14.13 0 -6 -12 458.74 14.02 0 -6 12 474.36 14.22 0 6 -12 507.53 14.14 0 -6 -12 476.94 14.10 0 6 -12 495.06 16.10 0 6 12 494.70 15.32 0 -6 12 477.14 15.03 0 -6 -12 493.92 14.10 0 -6 -12 457.67 14.08 0 -6 -13 5.98 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2.62 0 -8 1 83.05 2.79 0 -8 -1 79.05 2.60 0 -8 1 77.69 3.26 0 -8 -1 79.02 3.03 0 -8 1 81.53 2.66 0 -8 1 79.59 3.43 0 -8 -1 84.38 3.25 0 -8 -1 78.09 2.90 0 -8 -1 78.04 2.60 0 -8 1 73.72 2.89 0 -8 2 148.53 4.70 0 -8 2 150.46 4.54 0 -8 -2 149.83 4.62 0 -8 -2 148.70 4.52 0 -8 2 140.23 4.58 0 -8 -2 159.93 4.83 0 -8 2 156.41 5.34 0 -8 -2 153.88 4.83 0 -8 2 151.86 5.44 0 -8 -2 150.45 4.51 0 -8 -3 328.50 10.09 0 -8 3 345.34 10.36 0 -8 3 349.10 10.20 0 -8 -3 355.63 10.17 0 -8 -3 347.58 10.25 0 -8 3 340.36 10.99 0 -8 3 338.44 10.32 0 -8 -3 353.74 10.16 0 -8 -3 348.11 10.45 0 -8 3 335.15 11.02 0 -8 -4 221.46 6.69 0 -8 4 224.71 6.67 0 -8 4 223.25 6.86 0 -8 -4 212.11 6.57 0 -8 -4 225.27 6.63 0 -8 4 211.20 6.81 0 -8 4 211.11 7.55 0 -8 4 209.71 7.47 0 -8 -4 231.97 6.93 0 -8 -4 223.90 6.61 0 -8 -5 667.55 19.06 0 -8 -5 633.71 18.96 0 -8 5 651.81 19.23 0 -8 5 670.67 19.06 0 -8 -5 644.75 18.90 0 -8 5 638.33 19.26 0 -8 5 609.06 19.93 0 -8 5 591.57 19.74 0 -8 -5 670.98 18.98 0 -8 -5 691.07 19.29 0 -8 -6 487.50 13.67 0 -8 6 468.40 13.69 0 -8 -6 454.46 13.60 0 -8 6 462.99 13.87 0 -8 -6 445.50 13.57 0 -8 -6 456.36 13.52 0 -8 6 430.26 14.66 0 -8 6 456.12 13.96 0 -8 6 447.00 14.42 0 -8 -6 483.06 13.60 0 -8 -6 499.61 13.91 0 -8 -7 8.19 0.64 0 -8 -7 7.06 0.77 0 -8 -7 9.29 0.73 0 -8 7 6.84 1.08 0 -8 7 7.89 0.83 0 -8 -7 6.25 0.61 0 -8 7 5.95 1.01 0 -8 7 7.76 2.15 0 -8 7 6.01 1.61 0 -8 -7 8.29 1.01 0 -8 -8 21.85 1.05 0 -8 -8 22.23 1.10 0 -8 8 22.10 1.22 0 -8 8 22.74 1.47 0 -8 -8 21.45 1.11 0 -8 -8 20.68 0.99 0 -8 8 22.26 2.51 0 -8 8 20.61 1.49 0 -8 -8 27.15 1.39 0 -8 8 22.62 1.97 0 -8 -8 22.83 1.02 0 -8 -9 386.83 11.30 0 -8 9 385.89 11.44 0 -8 -9 376.89 11.36 0 -8 -9 380.86 11.36 0 -8 9 370.39 11.58 0 -8 -9 369.12 11.25 0 8 -9 375.75 13.18 0 -8 9 345.69 12.42 0 -8 -9 379.17 11.26 0 -8 -9 384.30 11.26 0 -8 -10 25.27 1.25 0 -8 -10 25.05 1.16 0 -8 -10 27.32 1.25 0 -8 10 25.62 1.39 0 -8 10 23.77 1.49 0 -8 10 26.44 2.51 0 8 -10 25.10 2.78 0 -8 -10 27.66 1.14 0 -8 -10 25.80 1.14 0 -8 -11 183.02 5.48 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-42 0 7 -0.33 0.56 -42 0 6 1.86 0.60 -42 0 5 -0.35 0.56 -42 0 4 1.05 0.56 -42 0 3 -0.11 0.52 -42 2 13 3.29 0.68 -42 -2 13 4.63 0.71 -42 2 12 0.45 0.61 -42 -2 12 0.03 0.62 -42 2 11 2.13 0.60 -42 -2 11 1.97 0.63 -42 2 10 -0.56 0.58 -42 -2 10 -0.44 0.60 -42 2 9 0.69 0.57 -42 -2 9 0.99 0.58 -42 2 8 1.54 0.58 -42 -2 8 2.06 0.59 -42 2 7 0.09 0.54 -42 -2 7 0.99 0.57 -42 2 6 0.38 0.53 -42 -2 6 0.50 0.54 -42 2 5 0.40 0.52 -42 -2 5 -0.23 0.54 -42 -2 4 1.17 0.54 -42 2 4 1.77 0.53 0 0 0 0.00 0.00 TITL 2024NCS7022c_RC1 in C2/c REM C2/c (#15 in standard setting) CELL 1.54184 35.370429 14.909944 31.740117 90.0000 102.7798 90.0000 ZERR 8.00 0.000459 0.000192 0.000352 0.0000 0.0011 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H N O Zn I UNIT 704.00 768.00 96.00 16.00 24.00 48.00 REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0 TEMP -173 SIZE 0.08 0.17 0.29 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 63860 _shelx_fab_file ; -42 0 4 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-0.0295 -0.6985 31 7 4 -0.7096 -0.5533 31 7 5 3.4903 -0.5806 31 7 6 -1.4912 -0.1965 31 7 7 -2.0887 0.1159 31 7 8 -2.0800 -0.5281 31 7 9 -2.2031 -0.4177 31 7 10 -1.8882 0.5499 31 7 11 -2.6340 0.3743 31 7 12 -1.6620 -1.0901 31 7 13 -0.2703 -1.6888 31 7 14 -1.8830 -3.2795 31 9 0 1.2530 0.3641 31 9 1 -2.3147 1.0089 31 9 2 3.2179 0.8790 31 9 3 -4.4539 -0.0909 31 9 4 -0.6208 0.6190 31 9 5 -2.2497 0.4446 31 9 6 -0.8004 0.5678 31 9 7 -4.0482 1.1451 31 9 8 -0.4678 1.2046 31 9 9 -0.3757 0.8481 31 9 10 -4.5821 0.1146 31 9 11 -0.9346 1.5184 31 11 0 0.9147 -0.5147 31 11 1 4.2436 -0.1365 31 11 2 -0.0668 0.6206 31 11 3 -0.0755 -1.5655 31 11 4 -1.4400 -2.7436 31 11 5 -0.2481 2.2564 32 0 0 -11.0071 15.2794 32 0 2 4.8927 0.6754 32 0 4 0.9558 7.0781 32 0 6 5.4352 10.9858 32 0 8 -2.3142 8.1039 32 0 10 -1.1803 1.2785 32 0 12 -1.2942 7.0061 32 0 14 0.9699 13.7990 32 0 16 1.7674 4.0058 32 0 18 0.0038 1.7488 32 2 0 -2.5868 1.4670 32 2 1 -0.5672 -0.5528 32 2 2 2.7531 0.9255 32 2 3 1.8601 -1.6410 32 2 4 5.4257 -0.3554 32 2 5 4.4476 0.0602 32 2 6 -2.1808 0.5513 32 2 7 0.4819 -2.0255 32 2 8 0.5200 -0.7085 32 2 9 2.8199 0.5715 32 2 10 -1.1330 -2.8688 32 2 11 -5.1748 -0.2104 32 2 12 0.4398 -0.4933 32 2 13 -0.6971 -2.4320 32 2 14 0.6766 0.1408 32 2 15 0.3079 1.9671 32 2 16 -3.6282 -0.2603 32 2 17 0.5049 0.3108 32 4 0 3.2898 2.4762 32 4 1 -4.1612 -1.3248 32 4 2 -0.9847 -0.1653 32 4 3 3.7976 -0.8707 32 4 4 0.0789 0.1288 32 4 5 2.6270 -1.2831 32 4 6 -1.3822 1.2428 32 4 7 -0.4939 -1.9291 32 4 8 -1.1434 0.4978 32 4 9 0.6743 -0.7022 32 4 10 -5.4399 0.4268 32 4 11 -0.8773 -1.7069 32 4 12 -2.5725 0.6729 32 4 13 0.9753 -1.3675 32 4 14 -5.5694 0.4511 32 4 15 -0.1584 -0.9579 32 4 16 -5.6244 1.3996 32 6 0 -0.7155 0.6232 32 6 1 1.7517 1.9679 32 6 2 5.9455 -1.8293 32 6 3 0.8385 0.7058 32 6 4 0.2731 -2.0632 32 6 5 -0.7151 0.6762 32 6 6 2.9373 0.2424 32 6 7 1.7343 0.4864 32 6 8 -3.7152 -1.4680 32 6 9 3.7472 0.3311 32 6 10 -3.2514 -1.3786 32 6 11 -4.4631 1.5697 32 6 12 -3.6941 -1.8066 32 6 13 -5.7032 1.0658 32 6 14 -1.6540 -1.7339 32 8 0 7.5762 0.3369 32 8 1 6.6512 0.7506 32 8 2 0.4654 -0.0514 32 8 3 -3.0460 -0.3691 32 8 4 -0.9856 -0.6761 32 8 5 -0.3570 -0.2687 32 8 6 0.8762 -0.6571 32 8 7 1.0505 -1.1408 32 8 8 -0.3899 0.0635 32 8 9 2.7100 -0.2863 32 8 10 1.4613 -1.1389 32 8 11 0.7791 -1.6582 32 10 0 2.6709 0.7154 32 10 1 -3.4382 0.0492 32 10 2 1.4988 -0.5656 32 10 3 0.7644 -0.9232 32 10 4 -2.7891 0.5510 32 10 5 -3.5964 -1.6718 32 10 6 5.1608 2.8450 33 1 0 12.4211 0.4043 33 1 1 0.3441 0.2583 33 1 2 -0.8931 2.7648 33 1 3 -3.7069 1.0351 33 1 4 -3.1114 1.2423 33 1 5 1.2270 2.2402 33 1 6 -0.1955 -0.4059 33 1 7 -4.5463 3.0738 33 1 8 1.1830 2.8004 33 1 9 2.7668 3.2501 33 1 10 -1.6377 1.6404 33 1 11 1.7475 2.4167 33 1 12 -0.8239 1.9547 33 1 13 0.6007 3.5223 33 1 14 -2.0154 0.5704 33 1 15 -2.1306 3.4915 33 1 16 -0.1272 0.7985 33 3 0 5.7092 -3.0932 33 3 1 -2.7900 -2.3680 33 3 2 4.1450 1.6139 33 3 3 0.7636 -1.7250 33 3 4 0.8386 -0.4130 33 3 5 -3.1030 -3.3092 33 3 6 3.3391 -1.8724 33 3 7 1.5068 -0.4505 33 3 8 0.2012 0.0779 33 3 9 -1.1993 -0.7935 33 3 10 -2.6387 -0.3513 33 3 11 -1.8280 -2.9040 33 3 12 3.2656 -1.1011 33 3 13 -1.2122 0.0316 33 3 14 -5.3621 -0.4994 33 3 15 0.4521 0.8118 33 3 16 -1.6091 1.5801 33 5 0 -1.7509 -0.8678 33 5 1 0.6677 0.0901 33 5 2 -2.3732 -0.7012 33 5 3 0.9244 1.6584 33 5 4 -5.4232 -1.1074 33 5 5 -0.3709 0.6720 33 5 6 -1.9839 -2.9275 33 5 7 3.1890 1.3349 33 5 8 2.1259 -2.9677 33 5 9 1.1344 2.1635 33 5 10 1.2868 -2.2277 33 5 11 -2.9095 0.4021 33 5 12 1.5822 -3.1061 33 5 13 2.3513 1.9205 33 5 14 -2.5649 -0.5186 33 7 0 -1.8016 2.1624 33 7 1 -0.4616 0.0465 33 7 2 -3.8492 0.8387 33 7 3 0.1241 -0.0411 33 7 4 -2.1352 1.6967 33 7 5 -2.3471 0.7897 33 7 6 -2.6044 -0.0417 33 7 7 -2.6238 0.2493 33 7 8 1.8652 -0.1888 33 7 9 0.6024 -0.8621 33 7 10 1.9232 1.2407 33 7 11 -3.2937 -0.2108 33 7 12 0.5522 1.4256 33 9 0 2.0968 0.4061 33 9 1 5.5229 0.8987 33 9 2 -1.8377 0.5593 33 9 3 0.7698 -1.2090 33 9 4 1.4792 0.6364 33 9 5 4.2531 0.1643 33 9 6 2.6022 -0.9967 33 9 7 1.6892 -1.3826 34 0 0 -3.6262 -8.9959 34 0 2 -0.1681 -10.6831 34 0 4 1.9419 -4.4869 34 0 6 -4.0771 -0.5943 34 0 8 -1.1070 -4.0137 34 0 10 1.5052 -7.7339 34 0 12 3.3653 1.1506 34 0 14 -1.9055 1.4907 34 2 0 -2.4466 1.6590 34 2 1 1.2260 -2.1803 34 2 2 -0.8119 -0.4135 34 2 3 -6.8532 -1.9553 34 2 4 -2.3061 0.8510 34 2 5 -3.4161 -0.9832 34 2 6 -0.8807 2.4983 34 2 7 -2.0582 -1.3981 34 2 8 -2.8998 0.7300 34 2 9 1.6881 1.0539 34 2 10 -0.0798 0.2576 34 2 11 -0.5893 -0.9103 34 2 12 -0.6360 0.7977 34 2 13 -0.2654 0.2375 34 2 14 3.1958 0.5987 34 2 15 -4.8519 1.1749 34 4 0 4.3774 0.0993 34 4 1 1.9141 -0.6736 34 4 2 -0.7222 -0.1504 34 4 3 -3.5332 -0.1661 34 4 4 0.4361 -0.3566 34 4 5 -5.4007 -0.9637 34 4 6 1.1665 0.7926 34 4 7 2.7023 1.2922 34 4 8 -1.4643 -0.0845 34 4 9 0.6108 1.8197 34 4 10 2.6351 -0.2662 34 4 11 -1.9152 1.4734 34 4 12 2.5829 1.0598 34 4 13 5.1216 2.3620 34 4 14 4.8978 -0.3404 34 6 0 -2.0443 0.3939 34 6 1 -1.5863 -0.9222 34 6 2 0.7565 -1.3425 34 6 3 2.6219 -0.5119 34 6 4 -4.0058 0.0710 34 6 5 -1.0247 -0.9088 34 6 6 -1.9789 0.9164 34 6 7 1.3394 -1.7763 34 6 8 -0.3910 1.1310 34 6 9 -1.3073 -0.9399 34 6 10 7.2894 1.2289 34 6 11 6.4594 1.7639 34 8 0 -5.3820 0.3430 34 8 1 3.0219 -0.1685 34 8 2 -0.6801 -0.1185 34 8 3 0.8953 -0.6304 34 8 4 2.1604 -0.3548 34 8 5 5.3194 -0.1735 34 8 6 3.3070 1.5428 34 8 7 -2.2126 0.2635 34 8 8 -1.5325 2.4206 34 10 0 1.3559 2.0264 34 10 1 -1.5674 0.8052 35 1 0 2.6532 0.6588 35 1 1 -3.5390 -0.0382 35 1 2 -2.4966 -0.2684 35 1 3 -3.0856 -2.5015 35 1 4 3.6433 -1.3560 35 1 5 2.8566 -0.3733 35 1 6 2.6943 -0.9294 35 1 7 -3.0044 -1.6583 35 1 8 -0.6059 -1.1328 35 1 9 -0.5827 -0.8501 35 1 10 -0.0825 -2.0730 35 1 11 -1.6483 -1.4810 35 1 12 0.9420 -0.7341 35 1 13 0.2490 -1.1881 35 1 14 -0.9367 -5.7383 35 3 0 1.2573 0.1750 35 3 1 -1.4905 1.4563 35 3 2 0.8041 2.8447 35 3 3 4.6749 -0.0963 35 3 4 -0.1651 -0.2421 35 3 5 2.3093 -0.2471 35 3 6 -3.7665 0.0853 35 3 7 2.2801 0.4512 35 3 8 2.7150 0.4456 35 3 9 -1.3388 -0.4103 35 3 10 1.3374 0.5345 35 3 11 -0.6974 -0.5624 35 3 12 9.4927 -0.0737 35 3 13 -0.6454 0.8182 35 5 0 1.1731 0.5028 35 5 1 -0.8567 0.6923 35 5 2 5.1342 1.0279 35 5 3 4.1027 0.7626 35 5 4 -2.3379 0.4866 35 5 5 -2.4859 -1.6728 35 5 6 3.1745 0.6529 35 5 7 -0.2163 0.5333 35 5 8 -0.4885 1.5538 35 5 9 4.7248 -0.7596 35 5 10 -0.7480 1.4506 35 5 11 -3.0592 -1.5395 35 7 0 1.6456 0.9095 35 7 1 1.3414 -0.8142 35 7 2 0.1460 1.6054 35 7 3 6.0020 -0.8226 35 7 4 5.3231 0.9862 35 7 5 2.3011 0.6086 35 7 6 -3.5797 0.1017 35 7 7 0.0620 0.4924 35 7 8 1.5272 1.7844 35 9 0 1.5010 -0.0612 35 9 1 -0.4696 0.3010 35 9 2 -1.8833 0.4536 35 9 3 -5.5455 1.3839 36 0 0 1.9245 1.2469 36 0 2 -4.2012 -6.3634 36 0 4 4.5135 -3.4457 36 0 6 -1.4286 1.2468 36 0 8 1.4952 -6.5433 36 0 10 0.3717 -8.0562 36 0 12 3.1266 -3.4887 36 2 0 -1.2628 -1.0967 36 2 1 8.3697 -0.0603 36 2 2 1.6771 -2.8543 36 2 3 3.5209 1.6221 36 2 4 1.1412 -0.1255 36 2 5 4.7335 0.6265 36 2 6 1.3368 0.4631 36 2 7 4.2863 0.9739 36 2 8 -2.1991 -1.0262 36 2 9 0.5430 1.0332 36 2 10 1.4401 -0.0515 36 2 11 -0.8105 -2.0597 36 2 12 -1.1773 1.2731 36 4 0 1.2700 -1.0813 36 4 1 -0.4502 1.4779 36 4 2 0.6002 -1.0619 36 4 3 1.2455 0.6538 36 4 4 -0.8723 -0.6311 36 4 5 -0.5238 -0.2171 36 4 6 1.4236 0.4007 36 4 7 0.0160 1.3455 36 4 8 -1.5910 0.7649 36 4 9 -2.2976 0.2721 36 4 10 -1.5069 -0.1317 36 4 11 -5.7244 -1.1425 36 6 0 -0.9106 2.0560 36 6 1 -1.3891 -0.8258 36 6 2 4.6055 1.2266 36 6 3 1.2826 -0.6141 36 6 4 4.7597 1.3851 36 6 5 -8.2199 -0.7372 36 6 6 -3.3920 0.3934 36 6 7 0.6300 -0.4440 36 6 8 -7.1066 -0.5684 36 8 0 1.0778 0.2147 36 8 1 -0.8887 1.3129 36 8 2 1.2029 -1.2229 36 8 3 -8.0493 0.8797 37 1 0 3.5266 1.3439 37 1 1 -0.6597 -3.3554 37 1 2 -0.5456 0.3186 37 1 3 1.2081 -1.3552 37 1 4 -1.3473 -1.2825 37 1 5 -0.6190 -1.9694 37 1 6 -2.8979 0.3111 37 1 7 -0.2681 -2.3533 37 1 8 -6.8450 -0.2723 37 1 9 -1.4849 -3.8595 37 1 10 -1.3952 3.4178 37 1 11 0.0294 -3.2313 37 3 0 -1.4640 0.9679 37 3 1 -4.1148 0.8548 37 3 2 -5.4125 0.0059 37 3 3 -5.4600 -1.0203 37 3 4 3.0537 0.6890 37 3 5 -6.0005 0.1619 37 3 6 2.0348 -0.5351 37 3 7 2.9473 0.5836 37 3 8 2.4537 0.7084 37 3 9 0.3979 -1.8654 37 3 10 -2.7289 -0.5582 37 5 0 1.7896 1.2889 37 5 1 -3.9652 -0.0719 37 5 2 2.3211 1.3362 37 5 3 3.6560 -2.2823 37 5 4 -4.0102 0.5845 37 5 5 -3.7833 -1.1382 37 5 6 2.0970 1.4754 37 5 7 0.0737 -1.3840 37 7 0 -0.3393 -2.2715 37 7 1 -3.3506 0.4924 37 7 2 -5.8515 0.4523 37 7 3 4.0592 -0.1601 37 7 4 2.4699 -1.0894 38 0 0 1.7706 8.5199 38 0 2 -3.5143 3.2865 38 0 4 3.7353 7.7100 38 0 6 -0.5162 8.2010 38 0 8 -3.7148 1.2861 38 2 0 1.2369 0.8342 38 2 1 -1.9490 -0.3852 38 2 2 -1.1534 -0.4441 38 2 3 -0.5998 -0.6675 38 2 4 6.0587 1.2428 38 2 5 5.9808 -0.1139 38 2 6 1.8430 -0.7008 38 2 7 1.9330 1.8168 38 2 8 1.2329 1.1909 38 4 0 -2.9199 0.2686 38 4 1 4.3090 0.9360 38 4 2 2.6817 -1.3793 38 4 3 -0.4744 -0.9593 38 4 4 -1.0458 -0.5854 38 4 5 -1.5887 -0.3906 38 4 6 -0.5543 -1.4110 38 4 7 -2.1380 -2.3782 38 6 0 -1.2300 -1.5572 38 6 1 -2.6576 1.4787 38 6 2 -3.1785 -2.1459 38 6 3 8.6600 2.5115 39 1 0 -0.5789 1.1793 39 1 1 0.0780 -0.1425 39 1 2 0.6150 1.1610 39 1 3 4.1441 1.9855 39 1 4 3.1513 0.4347 39 1 5 -2.9359 3.1702 39 1 6 4.2504 0.6386 39 1 7 1.8853 2.9260 39 3 0 2.8737 -1.0220 39 3 1 -0.6434 -1.1960 39 3 2 -3.7281 -1.8076 39 3 3 3.4269 2.8364 39 3 4 -3.3774 -0.5548 39 3 5 0.4737 3.1394 39 5 0 -0.0195 -0.7021 39 5 1 -6.6810 1.1526 39 5 2 2.2418 -2.4909 39 5 3 5.1129 -2.4817 40 0 0 1.3443 -0.8700 40 0 2 -0.8407 -4.5073 40 0 4 -3.1703 1.6213 40 2 0 -3.6589 -0.8029 40 2 1 -1.2491 0.9831 40 2 2 -4.3262 0.9963 40 2 3 -7.0124 -1.2647 40 2 4 2.9733 1.1000 40 4 0 0.2357 1.9450 40 4 1 -3.1381 0.4491 41 1 0 1.8903 -1.3422 41 1 1 -2.9669 -0.5072 0 0 0 0.0 0.0 ; _shelx_fab_checksum 28541 _olex2_date_sample_data_collection 2024-03-25 _olex2_date_sample_submission 2024-03-25 _olex2_submission_original_sample_id '4-Methylbenzophenone 4_10_96c' _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling - B-factor correction ; _oxdiff_exptl_absorpt_empirical_full_max 3.247 _oxdiff_exptl_absorpt_empirical_full_min 0.527 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, 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 _atom_site_disorder_assembly _atom_site_disorder_group I304 I 0.26902(9) 0.26252(19) 0.70194(7) 0.0668(5) Uani 0.551(11) 1 d D . P A 1 I306 I 0.64263(15) 0.5956(5) 0.49431(14) 0.0735(6) Uani 0.5057 1 d D . P B 1 I301 I 0.38561(4) 1.23738(10) 0.93617(5) 0.0666(2) Uani 0.6488 1 d D . P C 1 I302 I 0.47874(5) 1.13604(13) 0.87141(4) 0.0675(3) Uani 0.6488 1 d D . P C 1 I303 I 0.37592(8) 0.33218(16) 0.79875(6) 0.0691(5) Uani 0.551(11) 1 d D . P A 1 I305 I 0.59955(6) 0.73311(17) 0.60047(7) 0.0713(5) Uani 0.5057 1 d D . P B 1 Zn33 Zn 0.62213(11) 0.5943(3) 0.56607(12) 0.0547(14) Uani 0.5057 1 d D . P B 1 Zn31 Zn 0.42029(7) 1.1154(2) 0.90478(10) 0.0466(4) Uani 0.6488 1 d D . P C 1 Zn32 Zn 0.32871(13) 0.3576(3) 0.72638(13) 0.0560(8) Uani 0.551(11) 1 d D . P A 1 N303 N 0.27762(9) 0.9465(2) 0.72987(10) 0.0447(7) Uani 1 1 d . . . . . N309 N 0.42268(10) 0.2231(2) 0.56213(11) 0.0518(8) Uani 1 1 d . . . . . N302 N 0.31620(9) 0.8174(2) 0.75242(11) 0.0460(7) Uani 1 1 d . . . . . N310 N 0.47407(10) 0.2718(2) 0.53081(11) 0.0499(8) Uani 1 1 d . . . . . N304 N 0.26224(10) 0.8072(2) 0.69356(11) 0.0470(8) Uani 1 1 d . . . . . N312 N 0.57764(11) 0.5048(2) 0.56206(12) 0.0574(9) Uani 1 1 d D . . . . N308 N 0.46045(10) 0.3495(2) 0.59021(11) 0.0527(8) Uani 1 1 d . . . . . N307 N 0.35886(13) 0.3385(3) 0.67795(13) 0.0640(10) Uani 1 1 d D . . . . N306 N 0.31401(12) 0.4917(2) 0.72134(12) 0.0577(9) Uani 1 1 d D . . . . N305 N 0.16561(11) 1.0286(2) 0.61035(12) 0.0572(9) Uani 1 1 d . . . . . N311 N 0.43103(12) -0.0123(3) 0.45087(12) 0.0599(10) Uani 1 1 d . . . . . N301 N 0.37854(12) 1.0489(2) 0.85903(12) 0.0598(10) Uani 1 1 d D . . . . C326 C 0.48084(12) 0.3359(3) 0.55994(13) 0.0491(9) Uani 1 1 d . . . . . C308 C 0.29214(11) 0.7721(3) 0.72190(13) 0.0445(8) Uani 1 1 d . . . . . C306 C 0.30709(12) 0.9044(3) 0.75580(13) 0.0454(9) Uani 1 1 d . . . . . C303 C 0.33106(12) 0.9563(3) 0.79135(13) 0.0477(9) Uani 1 1 d . . . . . C324 C 0.43084(12) 0.2927(3) 0.58875(13) 0.0498(9) Uani 1 1 d . . . . . C325 C 0.44543(12) 0.2144(3) 0.53413(12) 0.0483(9) Uani 1 1 d . . . . . C302 C 0.32509(13) 1.0454(3) 0.79820(13) 0.0509(10) Uani 1 1 d . . . . . H302 H 0.304678 1.076975 0.779598 0.061 Uiso 1 1 calc R U . . . C316 C 0.29954(12) 0.6747(3) 0.72056(13) 0.0488(9) Uani 1 1 d . . . . . C309 C 0.22449(12) 0.9405(3) 0.66767(13) 0.0475(9) Uani 1 1 d . . . . . C334 C 0.51436(13) 0.3954(3) 0.56027(14) 0.0531(10) Uani 1 1 d . . . . . C307 C 0.25642(11) 0.8949(3) 0.69854(13) 0.0449(9) Uani 1 1 d . . . . . C321 C 0.40597(13) 0.3081(3) 0.61954(14) 0.0556(10) Uani 1 1 d . . . . . C327 C 0.44069(13) 0.1344(3) 0.50518(13) 0.0510(10) Uani 1 1 d . . . . . C331 C 0.46785(13) 0.1118(3) 0.48250(14) 0.0562(11) Uani 1 1 d . . . . . H331 H 0.490760 0.146691 0.485390 0.067 Uiso 1 1 calc R U . . . C301 C 0.34896(13) 1.0889(3) 0.83230(14) 0.0529(10) Uani 1 1 d . . . . . H301 H 0.344099 1.150354 0.836977 0.064 Uiso 1 1 calc R U . . . C330 C 0.46211(14) 0.0382(3) 0.45531(15) 0.0581(11) Uani 1 1 d . . . . . H330 H 0.481133 0.023771 0.439439 0.070 Uiso 1 1 calc R U . . . C310 C 0.21736(14) 1.0308(3) 0.67289(15) 0.0615(12) Uani 1 1 d . . . . . H310 H 0.232633 1.063989 0.696070 0.074 Uiso 1 1 calc R U . . . C313 C 0.20134(15) 0.8957(3) 0.63405(16) 0.0663(14) Uani 1 1 d . . . . . H313 H 0.205298 0.833620 0.629779 0.080 Uiso 1 1 calc R U . . . C335 C 0.52936(14) 0.4054(3) 0.52464(15) 0.0620(12) Uani 1 1 d . . . . . H335 H 0.518304 0.374211 0.498751 0.074 Uiso 1 1 calc R U . . . C336 C 0.56046(14) 0.4608(4) 0.52634(16) 0.0631(12) Uani 1 1 d . . . . . H336 H 0.570267 0.468232 0.501012 0.076 Uiso 1 1 calc R U . . . C314 C 0.33902(16) 0.5479(3) 0.74555(18) 0.0690(13) Uani 1 1 d . . . . . H314 H 0.362262 0.524432 0.762929 0.083 Uiso 1 1 calc R U . . . C312 C 0.17227(16) 0.9414(3) 0.60651(17) 0.0733(15) Uani 1 1 d . . . . . H312 H 0.156118 0.909205 0.583579 0.088 Uiso 1 1 calc R U . . . C311 C 0.18779(14) 1.0710(3) 0.64383(17) 0.0671(14) Uani 1 1 d . . . . . H311 H 0.182801 1.132679 0.647786 0.080 Uiso 1 1 calc R U . . . C317 C 0.27451(15) 0.6174(3) 0.69517(16) 0.0637(13) Uani 1 1 d . . . . . H317 H 0.251498 0.639550 0.676766 0.076 Uiso 1 1 calc R U . . . C320 C 0.36914(16) 0.2744(4) 0.61264(18) 0.0707(13) Uani 1 1 d . . . . . H320 H 0.359020 0.240191 0.587426 0.085 Uiso 1 1 calc R U . . . C315 C 0.33249(15) 0.6379(3) 0.74630(17) 0.0668(13) Uani 1 1 d . . . . . H315 H 0.350714 0.675517 0.764631 0.080 Uiso 1 1 calc R U . . . C318 C 0.28267(16) 0.5274(3) 0.69627(16) 0.0666(13) Uani 1 1 d . . . . . H318 H 0.264908 0.488628 0.678075 0.080 Uiso 1 1 calc R U . . . C329 C 0.40520(18) 0.0065(4) 0.47344(19) 0.0782(15) Uani 1 1 d . . . . . H329 H 0.383598 -0.032455 0.471218 0.094 Uiso 1 1 calc R U . . . C319 C 0.34688(17) 0.2900(4) 0.64208(18) 0.0732(14) Uani 1 1 d . . . . . H319 H 0.321559 0.265027 0.636723 0.088 Uiso 1 1 calc R U . . . C323 C 0.39450(19) 0.3724(5) 0.68448(19) 0.0847(17) Uani 1 1 d . . . . . H323 H 0.403774 0.407142 0.709757 0.102 Uiso 1 1 calc R U . . . C304 C 0.36140(19) 0.9133(3) 0.8201(2) 0.096(2) Uani 1 1 d . . . . . H304 H 0.366141 0.851133 0.817386 0.115 Uiso 1 1 calc R U . . . C328 C 0.40786(17) 0.0815(4) 0.50079(19) 0.0763(15) Uani 1 1 d . . . . . H328 H 0.388018 0.095228 0.515617 0.092 Uiso 1 1 calc R U . . . C322 C 0.41857(18) 0.3595(4) 0.65632(17) 0.0781(15) Uani 1 1 d . . . . . H322 H 0.443667 0.385755 0.662084 0.094 Uiso 1 1 calc R U . . . C332 C 0.56375(19) 0.4923(5) 0.59681(18) 0.094(2) Uani 1 1 d . . . . . H332 H 0.576391 0.520986 0.622846 0.113 Uiso 1 1 calc R U . . . C305 C 0.38402(19) 0.9631(3) 0.8522(2) 0.099(2) Uani 1 1 d . . . . . H305 H 0.405119 0.933838 0.870909 0.119 Uiso 1 1 calc R U . . . C333 C 0.5321(2) 0.4402(5) 0.59739(19) 0.093(2) Uani 1 1 d . . . . . H333 H 0.522488 0.434899 0.622955 0.111 Uiso 1 1 calc R U . . . I405 I 0.61107(8) 0.7353(2) 0.59893(13) 0.0911(9) Uani 0.4084 1 d D . P B 2 Zn43 Zn 0.62408(15) 0.5897(3) 0.56502(16) 0.065(2) Uani 0.4084 1 d D . P B 2 I406 I 0.6414(2) 0.5799(7) 0.4923(2) 0.090(2) Uani 0.4084 1 d D . P B 2 I401 I 0.37550(13) 1.2302(2) 0.94445(13) 0.1359(17) Uani 0.3186 1 d D . P C 2 Zn41 Zn 0.41296(19) 1.1180(4) 0.9098(2) 0.094(2) Uani 0.3186 1 d D . P C 2 I402 I 0.47135(11) 1.1506(3) 0.87744(11) 0.1268(15) Uani 0.3186 1 d D . P C 2 I505 I 0.62485(18) 0.7417(4) 0.57758(17) 0.080 Uiso 0.0859 1 d D U P B 3 Zn53 Zn 0.6287(6) 0.5824(10) 0.5523(5) 0.080 Uiso 0.0859 1 d D U P B 3 I506 I 0.6477(3) 0.5480(6) 0.4807(3) 0.080 Uiso 0.0859 1 d D U P B 3 I502 I 0.4447(4) 1.2005(9) 0.9080(4) 0.080 Uiso 0.0326 1 d . U P C 3 I501 I 0.3288(4) 1.1941(9) 0.9441(4) 0.080 Uiso 0.0326 1 d . U P C 3 Zn51 Zn 0.3817(9) 1.121(2) 0.9187(9) 0.080 Uiso 0.0326 1 d . U P C 3 I403 I 0.3638(3) 0.3219(3) 0.79569(14) 0.1025(11) Uani 0.449(11) 1 d D . P A 2 Zn42 Zn 0.3231(2) 0.3517(4) 0.7206(2) 0.0743(15) Uani 0.449(11) 1 d D . P A 2 I404 I 0.2582(2) 0.2713(3) 0.6915(3) 0.0976(13) Uani 0.449(11) 1 d D . P A 2 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 I304 0.0852(10) 0.0394(5) 0.0798(9) -0.0142(4) 0.0269(6) -0.0143(6) I306 0.0691(11) 0.087(2) 0.0598(10) 0.0258(8) 0.0037(8) -0.0053(13) I301 0.0870(4) 0.0394(4) 0.0644(5) -0.0022(3) -0.0023(3) 0.0079(3) I302 0.0724(4) 0.0731(6) 0.0545(3) -0.0015(4) 0.0087(3) -0.0283(4) I303 0.1017(10) 0.0483(5) 0.0518(7) 0.0038(5) 0.0051(6) 0.0079(6) I305 0.0773(13) 0.0411(5) 0.0790(6) -0.0028(4) -0.0179(6) 0.0135(7) Zn33 0.0580(19) 0.048(2) 0.0539(19) 0.0107(13) 0.0030(13) -0.0013(13) Zn31 0.0536(6) 0.0369(9) 0.0414(7) 0.0026(5) -0.0066(5) -0.0083(5) Zn32 0.0819(13) 0.0267(13) 0.0546(10) -0.0018(8) 0.0050(10) 0.0052(9) N303 0.0487(17) 0.0271(15) 0.0506(17) 0.0047(13) -0.0052(14) -0.0049(13) N309 0.0536(19) 0.0399(19) 0.0534(19) -0.0037(15) -0.0063(15) -0.0019(15) N302 0.0513(18) 0.0261(15) 0.0530(18) 0.0029(13) -0.0048(14) -0.0033(13) N310 0.0538(19) 0.0435(19) 0.0467(17) -0.0060(15) -0.0013(14) -0.0024(15) N304 0.0530(18) 0.0260(16) 0.0558(18) 0.0009(14) -0.0012(15) -0.0050(14) N312 0.058(2) 0.040(2) 0.063(2) -0.0006(16) -0.0096(17) -0.0039(16) N308 0.0540(19) 0.0440(19) 0.0515(19) -0.0061(15) -0.0064(15) 0.0015(16) N307 0.086(3) 0.044(2) 0.061(2) -0.0048(18) 0.016(2) -0.001(2) N306 0.075(2) 0.0322(18) 0.065(2) -0.0019(16) 0.0126(19) 0.0022(17) N305 0.060(2) 0.0379(19) 0.061(2) 0.0055(16) -0.0139(16) -0.0131(16) N311 0.069(2) 0.046(2) 0.054(2) -0.0037(17) -0.0094(17) 0.0047(18) N301 0.080(2) 0.0274(17) 0.057(2) 0.0070(15) -0.0181(18) -0.0070(16) C326 0.054(2) 0.040(2) 0.045(2) -0.0016(17) -0.0066(17) 0.0024(17) C308 0.046(2) 0.031(2) 0.051(2) 0.0018(16) -0.0014(16) -0.0038(15) C306 0.052(2) 0.0301(19) 0.049(2) 0.0026(16) 0.0017(17) -0.0074(16) C303 0.055(2) 0.0295(19) 0.050(2) 0.0039(16) -0.0070(17) -0.0045(16) C324 0.055(2) 0.041(2) 0.046(2) -0.0032(17) -0.0034(17) 0.0021(18) C325 0.056(2) 0.040(2) 0.0415(19) -0.0025(17) -0.0050(17) -0.0009(18) C302 0.060(2) 0.034(2) 0.052(2) -0.0002(17) -0.0043(18) 0.0000(18) C316 0.059(2) 0.030(2) 0.054(2) 0.0027(17) 0.0054(18) -0.0016(17) C309 0.053(2) 0.033(2) 0.050(2) 0.0082(16) -0.0034(17) -0.0067(17) C334 0.054(2) 0.047(2) 0.050(2) -0.0100(18) -0.0045(18) 0.0042(19) C307 0.049(2) 0.0310(19) 0.049(2) 0.0003(16) -0.0007(16) -0.0051(16) C321 0.063(3) 0.041(2) 0.056(2) -0.0048(19) -0.0010(19) -0.0018(19) C327 0.063(2) 0.035(2) 0.046(2) -0.0034(17) -0.0075(18) -0.0065(18) C331 0.053(2) 0.047(2) 0.058(2) -0.010(2) -0.0109(19) 0.0023(19) C301 0.068(3) 0.032(2) 0.052(2) 0.0015(17) -0.0035(19) 0.0029(18) C330 0.061(3) 0.044(2) 0.060(2) -0.001(2) -0.007(2) 0.009(2) C310 0.065(3) 0.040(2) 0.064(3) 0.000(2) -0.018(2) -0.007(2) C313 0.076(3) 0.035(2) 0.067(3) 0.001(2) -0.027(2) -0.002(2) C335 0.066(3) 0.057(3) 0.056(2) -0.012(2) -0.002(2) -0.007(2) C336 0.065(3) 0.061(3) 0.058(2) -0.006(2) 0.002(2) -0.012(2) C314 0.075(3) 0.039(2) 0.081(3) -0.010(2) -0.009(2) 0.006(2) C312 0.083(3) 0.038(2) 0.075(3) 0.001(2) -0.034(3) -0.007(2) C311 0.068(3) 0.037(2) 0.079(3) -0.004(2) -0.021(2) -0.003(2) C317 0.070(3) 0.035(2) 0.069(3) 0.005(2) -0.020(2) -0.006(2) C320 0.068(3) 0.071(3) 0.071(3) -0.020(3) 0.012(2) -0.004(3) C315 0.066(3) 0.041(3) 0.080(3) -0.008(2) -0.013(2) 0.005(2) C318 0.082(3) 0.034(2) 0.073(3) -0.009(2) -0.007(2) -0.011(2) C329 0.082(4) 0.065(3) 0.086(4) -0.020(3) 0.015(3) -0.029(3) C319 0.074(3) 0.069(3) 0.075(3) -0.016(3) 0.013(3) -0.004(3) C323 0.096(4) 0.089(4) 0.070(3) -0.029(3) 0.019(3) -0.029(3) C304 0.119(5) 0.025(2) 0.105(4) -0.011(2) -0.060(4) 0.003(3) C328 0.083(3) 0.068(3) 0.081(3) -0.026(3) 0.024(3) -0.023(3) C322 0.084(4) 0.084(4) 0.065(3) -0.022(3) 0.013(3) -0.020(3) C332 0.100(4) 0.118(6) 0.061(3) -0.032(3) 0.013(3) -0.054(4) C305 0.113(4) 0.031(2) 0.109(4) -0.011(3) -0.067(4) 0.002(3) C333 0.106(4) 0.107(5) 0.066(3) -0.033(3) 0.021(3) -0.055(4) I405 0.0660(15) 0.0391(6) 0.1430(15) 0.0058(7) -0.0310(10) 0.0106(8) Zn43 0.059(3) 0.028(2) 0.079(3) 0.0131(17) -0.047(2) -0.0117(15) I406 0.0827(18) 0.092(3) 0.081(2) 0.0345(16) -0.0100(12) -0.0228(14) I401 0.242(4) 0.0386(10) 0.0983(19) 0.0027(10) -0.025(2) 0.038(2) Zn41 0.152(5) 0.0193(16) 0.072(3) 0.0068(18) -0.057(3) -0.009(3) I402 0.131(3) 0.0853(19) 0.119(2) 0.0427(17) -0.0682(17) -0.0623(19) I403 0.145(3) 0.0718(15) 0.1019(15) 0.0378(11) 0.0519(14) 0.0481(15) Zn42 0.119(3) 0.0346(15) 0.085(3) -0.0145(15) 0.058(3) -0.0108(17) I404 0.105(2) 0.0477(11) 0.162(3) -0.0386(16) 0.077(2) -0.0296(13) 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' I I -0.3257 6.8362 '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' Zn Zn -1.5491 0.6778 '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 1 0 0 0.0762 -1 0 0 0.0838 0 0 1 0.0349 0 0 -1 0.0434 1 -2 0 0.1343 -1 2 1 0.1300 -1 0 1 0.0614 1 0 -1 0.0632 2 1 -1 0.1362 -2 -1 1 0.1124 1 0 1 0.0645 -1 0 -1 0.0567 -1 2 2 0.1217 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 I306 Zn33 I305 123.8(2) . . ? N312 Zn33 I306 108.5(3) . . ? N312 Zn33 I305 104.3(2) . . ? N312 Zn33 N305 100.2(2) . 3_545 ? N305 Zn33 I306 107.1(2) 3_545 . ? N305 Zn33 I305 110.32(19) 3_545 . ? I301 Zn31 I302 126.11(13) . . ? N311 Zn31 I301 106.39(16) 6_566 . ? N311 Zn31 I302 109.94(17) 6_566 . ? N301 Zn31 I301 106.73(16) . . ? N301 Zn31 I302 106.52(17) . . ? N301 Zn31 N311 97.38(18) . 6_566 ? I304 Zn32 I303 122.03(18) . . ? N307 Zn32 I304 103.2(2) . . ? N307 Zn32 I303 107.8(2) . . ? N306 Zn32 I304 110.0(2) . . ? N306 Zn32 I303 108.5(2) . . ? N306 Zn32 N307 103.7(2) . . ? C306 N303 C307 114.8(3) . . ? C324 N309 C325 115.0(4) . . ? C308 N302 C306 115.0(3) . . ? C326 N310 C325 115.4(4) . . ? C308 N304 C307 115.0(3) . . ? C336 N312 Zn33 125.0(4) . . ? C336 N312 Zn43 123.3(4) . . ? C336 N312 Zn53 111.6(5) . . ? C332 N312 Zn33 117.7(3) . . ? C332 N312 C336 117.3(4) . . ? C332 N312 Zn43 119.4(4) . . ? C332 N312 Zn53 131.0(5) . . ? C326 N308 C324 114.9(4) . . ? C319 N307 Zn32 126.0(4) . . ? C319 N307 Zn42 119.2(4) . . ? C323 N307 Zn32 117.2(4) . . ? C323 N307 C319 116.7(5) . . ? C323 N307 Zn42 124.0(4) . . ? C314 N306 Zn32 116.2(3) . . ? C314 N306 Zn42 123.0(4) . . ? C318 N306 Zn32 126.8(3) . . ? C318 N306 C314 117.0(4) . . ? C318 N306 Zn42 120.0(4) . . ? Zn33 N305 Zn53 15.2(4) 3_455 3_455 ? C312 N305 Zn33 121.1(3) . 3_455 ? C312 N305 C311 116.8(4) . . ? C312 N305 Zn43 119.2(3) . 3_455 ? C312 N305 Zn53 111.7(4) . 3_455 ? C311 N305 Zn33 122.1(3) . 3_455 ? C311 N305 Zn43 123.9(3) . 3_455 ? C311 N305 Zn53 129.9(5) . 3_455 ? Zn31 N311 Zn51 38.5(7) 6_565 6_565 ? C330 N311 Zn31 120.8(4) . 6_565 ? C330 N311 Zn41 130.0(4) . 6_565 ? C330 N311 Zn51 158.7(7) . 6_565 ? C329 N311 Zn31 119.8(3) . 6_565 ? C329 N311 C330 119.2(4) . . ? C329 N311 Zn41 110.8(4) . 6_565 ? C329 N311 Zn51 81.4(7) . 6_565 ? Zn41 N311 Zn51 29.5(6) 6_565 6_565 ? C301 N301 Zn31 124.5(3) . . ? C301 N301 Zn41 121.1(3) . . ? C301 N301 Zn51 102.4(8) . . ? C305 N301 Zn31 118.0(3) . . ? C305 N301 C301 116.9(4) . . ? C305 N301 Zn41 121.9(4) . . ? C305 N301 Zn51 130.3(9) . . ? N310 C326 N308 124.9(4) . . ? N310 C326 C334 117.5(4) . . ? N308 C326 C334 117.6(4) . . ? N302 C308 N304 125.4(4) . . ? N302 C308 C316 115.6(3) . . ? N304 C308 C316 119.0(3) . . ? N303 C306 N302 124.9(4) . . ? N303 C306 C303 117.7(3) . . ? N302 C306 C303 117.4(3) . . ? C302 C303 C306 123.3(4) . . ? C302 C303 C304 117.5(4) . . ? C304 C303 C306 119.2(4) . . ? N309 C324 N308 125.0(4) . . ? N309 C324 C321 117.9(4) . . ? N308 C324 C321 117.1(4) . . ? N309 C325 N310 124.5(4) . . ? N309 C325 C327 119.1(4) . . ? N310 C325 C327 116.3(4) . . ? C303 C302 H302 120.3 . . ? C303 C302 C301 119.4(4) . . ? C301 C302 H302 120.3 . . ? C317 C316 C308 122.6(4) . . ? C317 C316 C315 117.0(4) . . ? C315 C316 C308 120.4(4) . . ? C310 C309 C307 119.8(4) . . ? C313 C309 C307 121.9(4) . . ? C313 C309 C310 118.3(4) . . ? C335 C334 C326 121.3(4) . . ? C335 C334 C333 118.0(5) . . ? C333 C334 C326 120.6(4) . . ? N303 C307 C309 116.4(3) . . ? N304 C307 N303 124.7(4) . . ? N304 C307 C309 118.9(3) . . ? C320 C321 C324 121.6(4) . . ? C320 C321 C322 117.1(5) . . ? C322 C321 C324 121.2(4) . . ? C331 C327 C325 121.8(4) . . ? C331 C327 C328 118.6(4) . . ? C328 C327 C325 119.7(4) . . ? C327 C331 H331 119.9 . . ? C327 C331 C330 120.2(4) . . ? C330 C331 H331 119.9 . . ? N301 C301 C302 123.2(4) . . ? N301 C301 H301 118.4 . . ? C302 C301 H301 118.4 . . ? N311 C330 C331 121.7(5) . . ? N311 C330 H330 119.2 . . ? C331 C330 H330 119.2 . . ? C309 C310 H310 120.8 . . ? C311 C310 C309 118.5(4) . . ? C311 C310 H310 120.8 . . ? C309 C313 H313 120.4 . . ? C309 C313 C312 119.3(4) . . ? C312 C313 H313 120.4 . . ? C334 C335 H335 120.3 . . ? C334 C335 C336 119.5(4) . . ? C336 C335 H335 120.3 . . ? N312 C336 C335 122.8(5) . . ? N312 C336 H336 118.6 . . ? C335 C336 H336 118.6 . . ? N306 C314 H314 118.8 . . ? N306 C314 C315 122.4(5) . . ? C315 C314 H314 118.8 . . ? N305 C312 C313 123.3(4) . . ? N305 C312 H312 118.4 . . ? C313 C312 H312 118.4 . . ? N305 C311 C310 123.8(4) . . ? N305 C311 H311 118.1 . . ? C310 C311 H311 118.1 . . ? C316 C317 H317 120.2 . . ? C316 C317 C318 119.6(4) . . ? C318 C317 H317 120.2 . . ? C321 C320 H320 120.0 . . ? C321 C320 C319 120.0(5) . . ? C319 C320 H320 120.0 . . ? C316 C315 H315 119.8 . . ? C314 C315 C316 120.4(4) . . ? C314 C315 H315 119.8 . . ? N306 C318 C317 123.5(4) . . ? N306 C318 H318 118.2 . . ? C317 C318 H318 118.2 . . ? N311 C329 H329 118.4 . . ? N311 C329 C328 123.2(5) . . ? N311 C329 Zn51 68.6(7) . 6_565 ? C328 C329 H329 118.4 . . ? C328 C329 Zn51 165.3(8) . 6_565 ? Zn51 C329 H329 50.6 6_565 . ? N307 C319 C320 123.5(5) . . ? N307 C319 H319 118.3 . . ? C320 C319 H319 118.3 . . ? N307 C323 H323 118.5 . . ? N307 C323 C322 123.1(5) . . ? C322 C323 H323 118.5 . . ? C303 C304 H304 120.8 . . ? C305 C304 C303 118.4(4) . . ? C305 C304 H304 120.8 . . ? C327 C328 C329 117.1(5) . . ? C327 C328 H328 121.4 . . ? C329 C328 H328 121.4 . . ? C321 C322 H322 120.2 . . ? C323 C322 C321 119.6(5) . . ? C323 C322 H322 120.2 . . ? N312 C332 H332 118.3 . . ? N312 C332 C333 123.4(5) . . ? C333 C332 H332 118.3 . . ? N301 C305 C304 124.4(5) . . ? N301 C305 H305 117.8 . . ? C304 C305 H305 117.8 . . ? C334 C333 H333 120.5 . . ? C332 C333 C334 118.9(5) . . ? C332 C333 H333 120.5 . . ? N312 Zn43 I405 109.3(3) . . ? N312 Zn43 I406 106.0(3) . . ? N305 Zn43 N312 101.6(3) 3_545 . ? N305 Zn43 I405 104.9(2) 3_545 . ? N305 Zn43 I406 109.8(4) 3_545 . ? I405 Zn43 I406 123.2(3) . . ? N311 Zn41 N301 99.1(3) 6_566 . ? N311 Zn41 I401 110.5(3) 6_566 . ? N311 Zn41 I402 103.7(3) 6_566 . ? N301 Zn41 I401 113.2(3) . . ? N301 Zn41 I402 99.9(3) . . ? I401 Zn41 I402 126.7(3) . . ? N312 Zn53 I505 110.1(7) . . ? N312 Zn53 I506 113.6(6) . . ? N305 Zn53 N312 92.5(6) 3_545 . ? N305 Zn53 I505 98.2(5) 3_545 . ? N305 Zn53 I506 117.1(8) 3_545 . ? I505 Zn53 I506 121.0(7) . . ? N311 Zn51 C329 30.0(4) 6_566 6_566 ? N311 Zn51 I502 78.6(9) 6_566 . ? N311 Zn51 I501 133.4(12) 6_566 . ? N301 Zn51 N311 85.8(10) . 6_566 ? N301 Zn51 C329 99.6(11) . 6_566 ? N301 Zn51 I502 89.5(10) . . ? N301 Zn51 I501 127.9(14) . . ? C329 Zn51 I502 105.3(11) 6_566 . ? I501 Zn51 I502 125.4(13) . . ? N307 Zn42 N306 102.6(3) . . ? N307 Zn42 I403 107.4(3) . . ? N307 Zn42 I404 110.4(3) . . ? N306 Zn42 I403 102.7(3) . . ? N306 Zn42 I404 109.7(3) . . ? I403 Zn42 I404 122.1(2) . . ? 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 I304 Zn32 2.519(5) . ? I306 Zn33 2.539(4) . ? I301 Zn31 2.519(3) . ? I302 Zn31 2.541(2) . ? I303 Zn32 2.552(4) . ? I305 Zn33 2.549(5) . ? Zn33 N312 2.046(5) . ? Zn33 N305 2.084(5) 3_545 ? Zn31 N311 2.098(5) 6_566 ? Zn31 N301 2.079(5) . ? Zn32 N307 2.075(6) . ? Zn32 N306 2.063(5) . ? N303 C306 1.334(5) . ? N303 C307 1.346(5) . ? N309 C324 1.329(5) . ? N309 C325 1.330(6) . ? N302 C308 1.324(5) . ? N302 C306 1.346(5) . ? N310 C326 1.315(5) . ? N310 C325 1.347(6) . ? N304 C308 1.334(5) . ? N304 C307 1.339(5) . ? N312 C336 1.334(6) . ? N312 C332 1.316(7) . ? N312 Zn43 2.059(6) . ? N312 Zn53 2.22(2) . ? N308 C326 1.338(6) . ? N308 C324 1.340(6) . ? N307 C319 1.336(7) . ? N307 C323 1.331(7) . ? N307 Zn42 2.057(7) . ? N306 C314 1.332(6) . ? N306 C318 1.325(6) . ? N306 Zn42 2.113(7) . ? N305 C312 1.331(6) . ? N305 C311 1.333(6) . ? N305 Zn43 2.030(6) 3_455 ? N305 Zn53 2.163(17) 3_455 ? N311 C330 1.314(6) . ? N311 C329 1.310(7) . ? N311 Zn41 2.056(7) 6_565 ? N311 Zn51 2.44(3) 6_565 ? N301 C301 1.334(5) . ? N301 C305 1.319(6) . ? N301 Zn41 2.066(7) . ? N301 Zn51 2.16(3) . ? C326 C334 1.479(6) . ? C308 C316 1.478(5) . ? C306 C303 1.472(5) . ? C303 C302 1.371(6) . ? C303 C304 1.401(6) . ? C324 C321 1.470(6) . ? C325 C327 1.492(6) . ? C302 H302 0.9500 . ? C302 C301 1.378(6) . ? C316 C317 1.360(6) . ? C316 C315 1.381(6) . ? C309 C307 1.486(5) . ? C309 C310 1.386(6) . ? C309 C313 1.367(6) . ? C334 C335 1.359(7) . ? C334 C333 1.379(7) . ? C321 C320 1.368(7) . ? C321 C322 1.385(7) . ? C327 C331 1.364(7) . ? C327 C328 1.386(7) . ? C331 H331 0.9500 . ? C331 C330 1.383(6) . ? C301 H301 0.9500 . ? C330 H330 0.9500 . ? C310 H310 0.9500 . ? C310 C311 1.370(6) . ? C313 H313 0.9500 . ? C313 C312 1.374(6) . ? C335 H335 0.9500 . ? C335 C336 1.367(7) . ? C336 H336 0.9500 . ? C314 H314 0.9500 . ? C314 C315 1.362(7) . ? C312 H312 0.9500 . ? C311 H311 0.9500 . ? C317 H317 0.9500 . ? C317 C318 1.371(7) . ? C320 H320 0.9500 . ? C320 C319 1.368(7) . ? C315 H315 0.9500 . ? C318 H318 0.9500 . ? C329 H329 0.9500 . ? C329 C328 1.405(7) . ? C329 Zn51 2.59(3) 6_565 ? C319 H319 0.9500 . ? C323 H323 0.9500 . ? C323 C322 1.378(8) . ? C304 H304 0.9500 . ? C304 C305 1.366(6) . ? C328 H328 0.9500 . ? C322 H322 0.9500 . ? C332 H332 0.9500 . ? C332 C333 1.366(8) . ? C305 H305 0.9500 . ? C333 H333 0.9500 . ? I405 Zn43 2.511(6) . ? Zn43 I406 2.519(7) . ? I401 Zn41 2.533(7) . ? Zn41 I402 2.548(7) . ? I505 Zn53 2.521(13) . ? Zn53 I506 2.559(14) . ? I502 Zn51 2.61(3) . ? I501 Zn51 2.45(3) . ? I403 Zn42 2.534(6) . ? Zn42 I404 2.574(6) . ? 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 Zn33 N312 C336 C335 -176.1(4) . . . . ? Zn33 N312 C332 C333 174.4(7) . . . . ? Zn33 N305 C312 C313 177.9(5) 3_455 . . . ? Zn33 N305 C311 C310 -178.0(4) 3_455 . . . ? Zn31 N311 C330 C331 173.7(3) 6_565 . . . ? Zn31 N311 C329 C328 -171.6(5) 6_565 . . . ? Zn31 N301 C301 C302 170.1(4) . . . . ? Zn31 N301 C305 C304 -172.6(7) . . . . ? Zn32 N307 C319 C320 -175.2(5) . . . . ? Zn32 N307 C323 C322 175.6(5) . . . . ? Zn32 N306 C314 C315 -178.2(5) . . . . ? Zn32 N306 C318 C317 178.9(4) . . . . ? N303 C306 C303 C302 -1.7(6) . . . . ? N303 C306 C303 C304 177.7(5) . . . . ? N309 C324 C321 C320 -21.8(7) . . . . ? N309 C324 C321 C322 159.9(5) . . . . ? N309 C325 C327 C331 -166.1(4) . . . . ? N309 C325 C327 C328 14.3(6) . . . . ? N302 C308 C316 C317 170.9(5) . . . . ? N302 C308 C316 C315 -7.8(6) . . . . ? N302 C306 C303 C302 179.5(4) . . . . ? N302 C306 C303 C304 -1.1(7) . . . . ? N310 C326 C334 C335 22.2(6) . . . . ? N310 C326 C334 C333 -155.7(5) . . . . ? N310 C325 C327 C331 11.5(6) . . . . ? N310 C325 C327 C328 -168.1(4) . . . . ? N304 C308 C316 C317 -8.2(7) . . . . ? N304 C308 C316 C315 173.1(4) . . . . ? N312 C332 C333 C334 2.4(12) . . . . ? N308 C326 C334 C335 -160.0(4) . . . . ? N308 C326 C334 C333 22.2(7) . . . . ? N308 C324 C321 C320 159.1(5) . . . . ? N308 C324 C321 C322 -19.2(7) . . . . ? N307 C323 C322 C321 -0.9(10) . . . . ? N306 C314 C315 C316 -1.8(9) . . . . ? N311 C329 C328 C327 -3.4(9) . . . . ? C326 N310 C325 N309 5.2(6) . . . . ? C326 N310 C325 C327 -172.2(3) . . . . ? C326 N308 C324 N309 4.7(6) . . . . ? C326 N308 C324 C321 -176.3(4) . . . . ? C326 C334 C335 C336 -179.7(4) . . . . ? C326 C334 C333 C332 177.9(6) . . . . ? C308 N302 C306 N303 -3.4(6) . . . . ? C308 N302 C306 C303 175.4(4) . . . . ? C308 N304 C307 N303 -1.7(6) . . . . ? C308 N304 C307 C309 178.2(4) . . . . ? C308 C316 C317 C318 -178.4(5) . . . . ? C308 C316 C315 C314 179.0(5) . . . . ? C306 N303 C307 N304 2.8(6) . . . . ? C306 N303 C307 C309 -177.1(4) . . . . ? C306 N302 C308 N304 4.7(6) . . . . ? C306 N302 C308 C316 -174.3(4) . . . . ? C306 C303 C302 C301 -180.0(4) . . . . ? C306 C303 C304 C305 178.3(6) . . . . ? C303 C302 C301 N301 1.3(7) . . . . ? C303 C304 C305 N301 2.3(13) . . . . ? C324 N309 C325 N310 -2.2(6) . . . . ? C324 N309 C325 C327 175.2(4) . . . . ? C324 N308 C326 N310 -1.3(6) . . . . ? C324 N308 C326 C334 -178.9(4) . . . . ? C324 C321 C320 C319 179.8(5) . . . . ? C324 C321 C322 C323 -179.9(5) . . . . ? C325 N309 C324 N308 -3.1(6) . . . . ? C325 N309 C324 C321 177.9(4) . . . . ? C325 N310 C326 N308 -3.3(6) . . . . ? C325 N310 C326 C334 174.4(4) . . . . ? C325 C327 C331 C330 -178.7(4) . . . . ? C325 C327 C328 C329 -179.3(5) . . . . ? C302 C303 C304 C305 -2.3(10) . . . . ? C316 C317 C318 N306 0.5(9) . . . . ? C309 C310 C311 N305 -0.8(9) . . . . ? C309 C313 C312 N305 1.1(10) . . . . ? C334 C335 C336 N312 1.4(8) . . . . ? C307 N303 C306 N302 -0.1(6) . . . . ? C307 N303 C306 C303 -178.8(4) . . . . ? C307 N304 C308 N302 -2.3(6) . . . . ? C307 N304 C308 C316 176.6(4) . . . . ? C307 C309 C310 C311 179.8(5) . . . . ? C307 C309 C313 C312 -179.9(5) . . . . ? C321 C320 C319 N307 1.0(9) . . . . ? C327 C331 C330 N311 -0.8(7) . . . . ? C331 C327 C328 C329 1.0(8) . . . . ? C301 N301 C305 C304 -0.5(11) . . . . ? C330 N311 C329 C328 3.6(9) . . . . ? C330 N311 C329 Zn51 173.9(8) . . . 6_565 ? C310 C309 C307 N303 -1.7(6) . . . . ? C310 C309 C307 N304 178.4(4) . . . . ? C310 C309 C313 C312 0.7(8) . . . . ? C313 C309 C307 N303 178.9(4) . . . . ? C313 C309 C307 N304 -1.0(7) . . . . ? C313 C309 C310 C311 -0.8(8) . . . . ? C335 C334 C333 C332 0.0(10) . . . . ? C336 N312 C332 C333 -2.8(10) . . . . ? C314 N306 C318 C317 -2.0(8) . . . . ? C312 N305 C311 C310 2.5(8) . . . . ? C311 N305 C312 C313 -2.6(9) . . . . ? C317 C316 C315 C314 0.2(8) . . . . ? C320 C321 C322 C323 1.7(9) . . . . ? C315 C316 C317 C318 0.4(8) . . . . ? C318 N306 C314 C315 2.6(8) . . . . ? C329 N311 C330 C331 -1.4(7) . . . . ? C319 N307 C323 C322 0.1(9) . . . . ? C323 N307 C319 C320 -0.1(9) . . . . ? C304 C303 C302 C301 0.6(8) . . . . ? C328 C327 C331 C330 1.0(7) . . . . ? C322 C321 C320 C319 -1.7(8) . . . . ? C332 N312 C336 C335 0.8(8) . . . . ? C305 N301 C301 C302 -1.4(8) . . . . ? C333 C334 C335 C336 -1.8(8) . . . . ? Zn43 N312 C336 C335 -179.2(4) . . . . ? Zn43 N312 C332 C333 177.2(7) . . . . ? Zn43 N305 C312 C313 175.8(5) 3_455 . . . ? Zn43 N305 C311 C310 -175.9(5) 3_455 . . . ? Zn41 N311 C330 C331 174.5(4) 6_565 . . . ? Zn41 N311 C329 C328 -173.1(5) 6_565 . . . ? Zn41 N301 C301 C302 -179.6(4) . . . . ? Zn41 N301 C305 C304 177.7(7) . . . . ? Zn53 N312 C336 C335 177.3(6) . . . . ? Zn53 N312 C332 C333 -178.5(8) . . . . ? Zn53 N305 C312 C313 164.5(8) 3_455 . . . ? Zn53 N305 C311 C310 -161.9(8) 3_455 . . . ? Zn51 N311 C330 C331 162(2) 6_565 . . . ? Zn51 N311 C329 C328 -170.3(9) 6_565 . . . ? Zn51 N301 C301 C302 -150.2(9) . . . . ? Zn51 N301 C305 C304 137.9(12) . . . . ? Zn51 C329 C328 C327 -145(3) 6_565 . . . ? Zn42 N307 C319 C320 -177.3(5) . . . . ? Zn42 N307 C323 C322 177.1(5) . . . . ? Zn42 N306 C314 C315 -178.8(5) . . . . ? Zn42 N306 C318 C317 179.4(5) . . . . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 1.0000 -0.0000 0.0000 -0.0345 0.0283 0.0028 -1.0000 0.0000 -0.0000 0.0345 -0.0283 -0.0028 -0.0000 -0.0000 1.0000 -0.0375 -0.0264 -0.0194 0.0000 0.0000 -1.0000 0.0375 0.0264 0.0194 1.0000 -2.0000 -0.0000 -0.0794 -0.0454 0.1905 -1.0000 2.0000 1.0000 0.0419 0.0191 -0.2099 -1.0000 -0.0000 1.0000 -0.0030 -0.0547 -0.0222 1.0000 0.0000 -1.0000 0.0030 0.0547 0.0222 2.0000 1.0000 -1.0000 -0.0089 0.1198 -0.0688 -2.0000 -1.0000 1.0000 0.0089 -0.1198 0.0688 1.0000 -0.0000 1.0000 -0.0720 0.0019 -0.0165 -1.0000 0.0000 -1.0000 0.0720 -0.0019 0.0165 -1.0000 2.0000 2.0000 0.0044 -0.0073 -0.2293 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 _smtbx_masks_void_content 1 -0.301 -0.058 -0.051 4019.5 1204.4 ? 2 -0.792 -0.656 -0.042 4019.5 1204.4 ?