#------------------------------------------------------------------------------ #$Date: 2024-06-13 05:30:55 +0300 (Thu, 13 Jun 2024) $ #$Revision: 292346 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571880.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_1571880 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 102.783(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 35.3636(7) _cell_length_b 14.9223(2) _cell_length_c 31.7483(6) _cell_measurement_reflns_used 15140 _cell_measurement_temperature 100.01(10) _cell_measurement_theta_max 68.6130 _cell_measurement_theta_min 2.5670 _cell_volume 16338.5(5) _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 100.01(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 0.993 _diffrn_measured_fraction_theta_max 0.991 _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 76.00 147.00 0.50 1.20 -- 83.39 20.00 143.00 142 2 \w 35.00 68.00 0.50 1.20 -- 83.39 -57.00 -90.00 66 3 \w 23.00 54.00 0.50 1.20 -- 83.39-125.00 -30.00 62 4 \w 16.00 41.00 0.50 1.20 -- 83.39 -37.00 -60.00 50 5 \w 27.00 55.00 0.50 1.20 -- 83.39 -57.00 60.00 56 6 \w 32.00 100.00 0.50 1.20 -- 83.39 -77.00-120.00 136 7 \w 63.00 98.00 0.50 1.20 -- 83.39 -77.00-180.00 70 8 \w 14.00 44.00 0.50 1.20 -- 83.39 -37.00-180.00 60 9 \w 66.00 100.00 0.50 1.20 -- 83.39-125.00 -30.00 68 10 \w 79.00 108.00 0.50 1.20 -- 83.39-125.00 30.00 58 11 \w 23.00 58.00 0.50 1.20 -- 83.39-125.00 30.00 70 12 \w 16.00 43.00 0.50 1.20 -- 83.39 -37.00 -30.00 54 13 \w 13.00 38.00 0.50 1.20 -- 83.39 -37.00-150.00 50 14 \w 101.00 143.00 0.50 1.20 -- 83.39 125.00 150.00 84 15 \w 13.00 39.00 0.50 1.20 -- 83.39 -37.00-120.00 52 16 \w 12.00 43.00 0.50 1.20 -- 83.39 -37.00 30.00 62 17 \w 19.00 48.00 0.50 1.20 -- 83.39 -57.00 30.00 58 18 \w 72.00 105.00 0.50 1.20 -- 83.39 77.00-180.00 66 19 \w 19.00 44.00 0.50 1.20 -- 83.39 -57.00-120.00 50 20 \w -134.00-108.00 0.50 1.20 -- -79.34 -20.00 -23.00 52 21 \w -63.00 -11.00 0.50 1.20 -- -79.34 57.00-150.00 104 22 \w -63.00 -20.00 0.50 1.20 -- -79.34 57.00 -90.00 86 23 \w -58.00 -26.00 0.50 1.20 -- -79.34 57.00 -30.00 64 24 \w -114.00 -37.00 0.50 0.50 -- -55.07 -20.00 -23.00 154 25 \w -23.00 14.00 0.50 0.50 -- -55.07 20.00 143.00 74 26 \w -23.00 2.00 0.50 0.50 -- -55.07 19.00 -60.00 50 27 \w 32.00 74.00 0.50 0.50 -- 51.82 20.00 143.00 84 28 \w -18.00 7.00 0.50 0.50 -- 51.82 -20.00 -23.00 50 29 \w 95.00 122.00 0.50 0.50 -- 51.82 20.00 143.00 54 ; _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 -0.0346202000 _diffrn_orient_matrix_UB_12 0.0133479000 _diffrn_orient_matrix_UB_13 -0.0385475000 _diffrn_orient_matrix_UB_21 0.0281806000 _diffrn_orient_matrix_UB_22 0.0234620000 _diffrn_orient_matrix_UB_23 -0.0291139000 _diffrn_orient_matrix_UB_31 0.0020052000 _diffrn_orient_matrix_UB_32 -0.0995214000 _diffrn_orient_matrix_UB_33 -0.0120568000 _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 0.0355 _diffrn_reflns_av_unetI/netI 0.0254 _diffrn_reflns_Laue_measured_fraction_full 0.993 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 36 _diffrn_reflns_limit_h_min -42 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_number 65436 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.251 _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 19.018 _exptl_absorpt_correction_T_max 0.309 _exptl_absorpt_correction_T_min 0.118 _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 1.286 _exptl_crystal_description block _exptl_crystal_F_000 5856 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.11 _refine_diff_density_max 1.270 _refine_diff_density_min -0.612 _refine_diff_density_rms 0.097 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.083 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 606 _refine_ls_number_reflns 14822 _refine_ls_number_restraints 21 _refine_ls_restrained_S_all 1.085 _refine_ls_R_factor_all 0.0530 _refine_ls_R_factor_gt 0.0474 _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^)+(0.0967P)^2^+13.1558P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1466 _refine_ls_wR_factor_ref 0.1508 _reflns_Friedel_coverage 0.000 _reflns_number_gt 12287 _reflns_number_total 14822 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lt5068.cif _cod_data_source_block 4_mbp_4_10_96b _cod_database_code 1571880 _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 0.229 _shelx_estimated_absorpt_t_min 0.109 _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 I304-Zn32 \\sim I404-Zn42 with sigma of 0.02 I303-Zn32 \\sim I403-Zn42 with sigma of 0.02 Zn32-N306 \\sim Zn42-N306 with sigma of 0.02 Zn32-N307 \\sim Zn42-N307 with sigma of 0.02 I304-I303 \\sim I404-I403 with sigma of 0.04 I304-N306 \\sim I404-N306 with sigma of 0.04 I304-N307 \\sim I404-N307 with sigma of 0.04 I303-N306 \\sim I403-N306 with sigma of 0.04 I303-N307 \\sim I403-N307 with sigma of 0.04 3. Others Sof(I405)=Sof(Zn43)=Sof(I406)=1-FVAR(1) Sof(I306)=Sof(I305)=Sof(Zn33)=FVAR(1) Sof(Zn42)=Sof(I403)=Sof(I404)=1-FVAR(2) Sof(I304)=Sof(I303)=Sof(Zn32)=FVAR(2) Fixed Sof: I301(0.65086) I302(0.65086) Zn31(0.65086) I402(0.3181) Zn41(0.3181) I401(0.3181) I501(0.03105) I502(0.03105) Zn51(0.03105) Fixed Uiso: I501(0.08) I502(0.08) Zn51(0.08) 4.a Aromatic/amide H refined with riding coordinates: C302(H302), C331(H331), C301(H301), C335(H335), C330(H330), C336(H336), C314(H314), C313(H313), C310(H310), C317(H317), C311(H311), C315(H315), C312(H312), C320(H320), C318(H318), C329(H329), C328(H328), C304(H304), C319(H319), C332(H332), C322(H322), C323(H323), C305(H305), C333(H333) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 2024ncs7022b_rc1_a.res in C2/c 2024ncs7022b_rc1.res created by SHELXL-2016/6 at 08:33:06 on 26-Mar-2024 REM Old TITL 2024NCS7022b_RC1 in C2/c REM SHELXT solution in C2/c REM R1 0.331, Rweak 0.061, Alpha 0.049, Orientation as input REM Formula found by SHELXT: C37 N12 Zn9 CELL 1.54184 35.3636 14.9223 31.7483 90 102.783 90 ZERR 8 0.0007 0.0002 0.0006 0 0.002 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 I304 Zn32 I404 Zn42 SADI I303 Zn32 I403 Zn42 SADI Zn32 N306 Zn42 N306 SADI Zn32 N307 Zn42 N307 SADI 0.04 I304 I303 I404 I403 SADI 0.04 I304 N306 I404 N306 SADI 0.04 I304 N307 I404 N307 SADI 0.04 I303 N306 I403 N306 SADI 0.04 I303 N307 I403 N307 L.S. 4 0 0 PLAN 76 SIZE 0.11 0.15 0.21 TEMP -173 CONF BOND $H list 4 MORE -1 fmap 2 53 ABIN ACTA OMIT -4 0 4 OMIT -2 2 6 OMIT -1 1 10 REM REM REM WGHT 0.096700 13.155801 FVAR 0.06391 0.59836 0.53009 PART 1 I306 3 0.641279 0.592797 0.494528 21.00000 0.08032 0.09472 = 0.05914 0.02349 -0.00146 0.00127 I304 3 0.269092 0.262012 0.702096 31.00000 0.09389 0.04607 = 0.08031 -0.01286 0.02311 -0.01299 I301 3 0.385609 1.237550 0.936049 10.65086 0.09704 0.04600 = 0.06605 -0.00198 -0.00395 0.00732 I302 3 0.478671 1.135583 0.871476 10.65086 0.08058 0.08055 = 0.05767 -0.00170 0.00701 -0.02806 I303 3 0.376003 0.332494 0.798916 31.00000 0.10966 0.05406 = 0.05381 0.00398 0.00137 0.00723 I305 3 0.603549 0.735229 0.602081 21.00000 0.11859 0.05272 = 0.08470 0.00364 0.00293 0.01587 ZN33 5 0.622725 0.594745 0.567122 21.00000 0.05901 0.04668 = 0.05505 0.00931 -0.01345 -0.00475 ZN31 5 0.420369 1.115408 0.904872 10.65086 0.06293 0.04428 = 0.04528 0.00284 -0.00832 -0.00860 ZN32 5 0.328954 0.357297 0.726558 31.00000 0.08851 0.03352 = 0.05732 -0.00207 0.00167 0.00356 PART 0 N303 4 0.277623 0.945634 0.729927 11.00000 0.05723 0.03381 = 0.05082 0.00128 -0.00664 -0.00421 N302 4 0.316162 0.817464 0.752378 11.00000 0.05806 0.03309 = 0.05666 0.00084 -0.00832 -0.00414 N304 4 0.262497 0.807281 0.693510 11.00000 0.06585 0.03603 = 0.05296 -0.00056 -0.00464 -0.00645 N310 4 0.474186 0.271512 0.530896 11.00000 0.06401 0.04868 = 0.05028 -0.00617 -0.00415 -0.00309 N309 4 0.422678 0.223182 0.561934 11.00000 0.06435 0.05025 = 0.05514 -0.00455 -0.00716 -0.00409 N312 4 0.577376 0.505086 0.561747 11.00000 0.06401 0.05029 = 0.06275 -0.00105 -0.00903 -0.00291 N306 4 0.313920 0.491522 0.721513 11.00000 0.08236 0.03915 = 0.06443 -0.00085 0.01210 0.00051 N308 4 0.460419 0.349620 0.590474 11.00000 0.05922 0.05232 = 0.05460 -0.00885 -0.00631 0.00303 N305 4 0.165765 1.028598 0.610214 11.00000 0.06670 0.04220 = 0.06025 0.00717 -0.01553 -0.01032 N301 4 0.378108 1.049276 0.859125 11.00000 0.08996 0.03251 = 0.06288 0.00788 -0.02342 -0.00792 N311 4 0.430779 -0.012343 0.450740 11.00000 0.07467 0.05173 = 0.06008 -0.00589 -0.01256 0.00224 N307 4 0.358750 0.338676 0.678170 11.00000 0.09288 0.05285 = 0.06729 -0.00866 0.01655 -0.00209 C308 1 0.292144 0.771588 0.721694 11.00000 0.05976 0.03981 = 0.05048 0.00165 -0.00550 -0.00310 C306 1 0.307052 0.904497 0.755646 11.00000 0.06209 0.03441 = 0.05145 0.00156 -0.00016 -0.00652 C325 1 0.445467 0.214297 0.534337 11.00000 0.06270 0.04405 = 0.04269 -0.00270 -0.00675 -0.00282 C326 1 0.480790 0.335402 0.560170 11.00000 0.05793 0.04692 = 0.04678 -0.00269 -0.00911 0.00546 C327 1 0.440624 0.133943 0.505057 11.00000 0.07139 0.04288 = 0.04661 -0.00273 -0.00849 -0.00980 C307 1 0.256556 0.895498 0.698469 11.00000 0.05785 0.04107 = 0.05295 0.00288 -0.00264 -0.00774 C303 1 0.331061 0.956527 0.791605 11.00000 0.06206 0.03788 = 0.05002 0.00342 -0.00651 -0.00690 C309 1 0.224391 0.940365 0.667680 11.00000 0.06105 0.03954 = 0.05448 0.00657 -0.00541 -0.00587 C302 1 0.325454 1.045026 0.798271 11.00000 0.07056 0.04333 = 0.05303 -0.00033 -0.00753 -0.00203 AFIX 43 H302 2 0.305167 1.076512 0.779460 11.00000 -1.20000 AFIX 0 C331 1 0.467763 0.112461 0.482571 11.00000 0.05928 0.05505 = 0.05686 -0.00842 -0.00918 0.00141 AFIX 43 H331 2 0.490533 0.147746 0.485261 11.00000 -1.20000 AFIX 0 C316 1 0.299492 0.674714 0.720610 11.00000 0.06706 0.04185 = 0.05441 0.00163 0.00508 -0.00393 C324 1 0.430949 0.293629 0.588787 11.00000 0.06440 0.04820 = 0.05159 -0.00401 -0.00594 0.00121 C334 1 0.514233 0.395592 0.560224 11.00000 0.06085 0.05143 = 0.05008 -0.01072 -0.00632 0.00162 C321 1 0.405834 0.308256 0.619642 11.00000 0.06955 0.04895 = 0.05767 -0.00469 0.00212 -0.00008 C301 1 0.349114 1.089218 0.832240 11.00000 0.07429 0.04175 = 0.05698 0.00471 -0.00794 0.00360 AFIX 43 H301 2 0.344402 1.150868 0.836513 11.00000 -1.20000 AFIX 0 C335 1 0.529302 0.405526 0.524841 11.00000 0.07576 0.06553 = 0.05385 -0.01303 -0.00662 -0.01017 AFIX 43 H335 2 0.518256 0.374023 0.499050 11.00000 -1.20000 AFIX 0 C330 1 0.461807 0.037595 0.455327 11.00000 0.07469 0.04707 = 0.05961 0.00007 -0.01080 0.01216 AFIX 43 H330 2 0.480918 0.022595 0.439672 11.00000 -1.20000 AFIX 0 C336 1 0.560534 0.461062 0.526138 11.00000 0.07126 0.06843 = 0.06277 -0.00542 -0.00168 -0.00745 AFIX 43 H336 2 0.570383 0.468203 0.500823 11.00000 -1.20000 AFIX 0 C314 1 0.339108 0.547480 0.745476 11.00000 0.08040 0.04545 = 0.08366 -0.00601 -0.00730 0.00502 AFIX 43 H314 2 0.362396 0.524005 0.762779 11.00000 -1.20000 AFIX 0 C313 1 0.201589 0.895695 0.634162 11.00000 0.08748 0.03915 = 0.07283 -0.00117 -0.02853 0.00135 AFIX 43 H313 2 0.205521 0.833587 0.630133 11.00000 -1.20000 AFIX 0 C310 1 0.217094 1.031101 0.672898 11.00000 0.07580 0.04341 = 0.06761 -0.00283 -0.02082 -0.00760 AFIX 43 H310 2 0.232249 1.064253 0.696167 11.00000 -1.20000 AFIX 0 C317 1 0.274495 0.617731 0.695225 11.00000 0.07933 0.04167 = 0.07029 0.00195 -0.01955 -0.00242 AFIX 43 H317 2 0.251695 0.640018 0.676481 11.00000 -1.20000 AFIX 0 C311 1 0.187930 1.070978 0.644074 11.00000 0.07587 0.04749 = 0.07732 0.00052 -0.01936 -0.00506 AFIX 43 H311 2 0.182905 1.132561 0.648105 11.00000 -1.20000 AFIX 0 C315 1 0.332512 0.637962 0.745984 11.00000 0.07346 0.04158 = 0.08510 -0.00784 -0.01254 0.00324 AFIX 43 H315 2 0.350896 0.675683 0.764014 11.00000 -1.20000 AFIX 0 C312 1 0.172645 0.941453 0.606010 11.00000 0.09102 0.04267 = 0.07604 0.00237 -0.03730 -0.00649 AFIX 43 H312 2 0.156958 0.909539 0.582650 11.00000 -1.20000 AFIX 0 C320 1 0.368515 0.274490 0.612944 11.00000 0.07364 0.08010 = 0.07206 -0.02014 0.01092 0.00050 AFIX 43 H320 2 0.358279 0.240145 0.587813 11.00000 -1.20000 AFIX 0 C318 1 0.282420 0.527406 0.696836 11.00000 0.10034 0.03827 = 0.07519 -0.00716 -0.01459 -0.01032 AFIX 43 H318 2 0.264262 0.488509 0.679241 11.00000 -1.20000 AFIX 0 C329 1 0.404742 0.006250 0.473653 11.00000 0.08818 0.06459 = 0.09442 -0.01925 0.01310 -0.02723 AFIX 43 H329 2 0.383305 -0.032997 0.471945 11.00000 -1.20000 AFIX 0 C328 1 0.407709 0.081797 0.500329 11.00000 0.09619 0.08056 = 0.08147 -0.03183 0.02323 -0.02383 AFIX 43 H328 2 0.387697 0.096710 0.514727 11.00000 -1.20000 AFIX 0 C304 1 0.361385 0.913138 0.819841 11.00000 0.12397 0.03564 = 0.10844 -0.00933 -0.06189 0.00513 AFIX 43 H304 2 0.366115 0.851138 0.816560 11.00000 -1.20000 AFIX 0 C319 1 0.346855 0.290057 0.641714 11.00000 0.07780 0.07934 = 0.07783 -0.01918 0.00908 -0.00456 AFIX 43 H319 2 0.321470 0.265385 0.636202 11.00000 -1.20000 AFIX 0 C332 1 0.563923 0.492346 0.596838 11.00000 0.10959 0.13008 = 0.06986 -0.03910 0.01066 -0.06119 AFIX 43 H332 2 0.577058 0.520300 0.622861 11.00000 -1.20000 AFIX 0 C322 1 0.418256 0.359097 0.656523 11.00000 0.08943 0.09045 = 0.07052 -0.02304 0.01013 -0.01717 AFIX 43 H322 2 0.443335 0.385425 0.662373 11.00000 -1.20000 AFIX 0 C323 1 0.394552 0.371378 0.684406 11.00000 0.10768 0.09041 = 0.07189 -0.02950 0.01941 -0.02503 AFIX 43 H323 2 0.404123 0.405321 0.709846 11.00000 -1.20000 AFIX 0 C305 1 0.384087 0.961571 0.852239 11.00000 0.12070 0.03923 = 0.12116 -0.01074 -0.07233 0.00460 AFIX 43 H305 2 0.405151 0.932196 0.870893 11.00000 -1.20000 AFIX 0 C333 1 0.532050 0.441014 0.597793 11.00000 0.11211 0.12145 = 0.07156 -0.03982 0.02335 -0.06108 AFIX 43 H333 2 0.522333 0.436441 0.623315 11.00000 -1.20000 AFIX 0 PART 2 I405 3 0.609632 0.733846 0.592488 -21.00000 0.19988 0.04227 = 0.16919 -0.02323 -0.12620 0.03253 ZN43 5 0.624727 0.586163 0.560964 -21.00000 0.09028 0.04485 = 0.08739 0.00686 -0.03950 -0.01084 I406 3 0.644737 0.573249 0.488916 -21.00000 0.08696 0.15212 = 0.10638 0.05929 -0.00336 -0.02899 I402 3 0.471464 1.151199 0.877339 10.31810 0.14090 0.08641 = 0.11809 0.03920 -0.07064 -0.05910 ZN41 5 0.412927 1.117801 0.909523 10.31810 0.15278 0.02567 = 0.07298 0.00625 -0.06144 -0.00804 I401 3 0.375568 1.229798 0.944783 10.31810 0.24041 0.04688 = 0.09713 0.00531 -0.02392 0.03631 PART 3 I501 3 0.329477 1.194346 0.944515 10.03105 10.08000 I502 3 0.444938 1.199861 0.906762 10.03105 10.08000 ZN51 5 0.381151 1.122206 0.919351 10.03105 10.08000 PART 2 ZN42 5 0.323133 0.352248 0.720829 -31.00000 0.12249 0.04198 = 0.08575 -0.01150 0.05226 -0.00693 I403 3 0.364248 0.321836 0.795691 -31.00000 0.15548 0.07800 = 0.09989 0.03308 0.04812 0.04587 I404 3 0.258744 0.271270 0.691937 -31.00000 0.11658 0.05366 = 0.16412 -0.03682 0.07756 -0.02906 HKLF 4 REM 2024ncs7022b_rc1_a.res in C2/c REM R1 = 0.0474 for 12287 Fo > 4sig(Fo) and 0.0530 for all 14822 data REM 606 parameters refined using 21 restraints END WGHT 0.0967 13.1743 REM Highest difference peak 1.270, deepest hole -0.612, 1-sigma level 0.097 Q1 1 0.2429 0.2663 0.7246 11.00000 0.05 1.27 Q2 1 0.4963 1.1435 0.8390 11.00000 0.05 1.04 Q3 1 0.4115 1.2381 0.9150 11.00000 0.05 0.95 Q4 1 0.6256 0.5848 0.5238 11.00000 0.05 0.92 Q5 1 0.3530 0.3354 0.8232 11.00000 0.05 0.89 Q6 1 0.5845 0.7382 0.6347 11.00000 0.05 0.88 Q7 1 0.4406 1.1209 0.8805 11.00000 0.05 0.88 Q8 1 0.3620 1.2374 0.9741 11.00000 0.05 0.86 Q9 1 0.6205 0.7380 0.5666 11.00000 0.05 0.81 Q10 1 0.4619 1.1394 0.8986 11.00000 0.05 0.80 Q11 1 0.2803 0.2686 0.6641 11.00000 0.05 0.77 Q12 1 0.6009 0.5954 0.6012 11.00000 0.05 0.76 Q13 1 0.6605 0.5933 0.4627 11.00000 0.05 0.73 Q14 1 0.2809 1.1734 0.9017 11.00000 0.05 0.71 Q15 1 0.3435 0.3549 0.6964 11.00000 0.05 0.65 Q16 1 0.3959 0.3362 0.7692 11.00000 0.05 0.63 Q17 1 0.3014 0.3566 0.7472 11.00000 0.05 0.61 Q18 1 0.4065 1.1194 0.9420 11.00000 0.05 0.58 Q19 1 0.2996 0.2631 0.7430 11.00000 0.05 0.44 Q20 1 0.2157 0.2932 0.7042 11.00000 0.05 0.44 Q21 1 0.2138 0.8452 0.7205 11.00000 0.05 0.39 Q22 1 0.3117 1.1803 0.9384 11.00000 0.05 0.38 Q23 1 0.2969 1.1151 0.9173 11.00000 0.05 0.37 Q24 1 0.2610 0.9486 0.7605 11.00000 0.05 0.37 Q25 1 0.5359 0.3810 0.5365 11.00000 0.05 0.36 Q26 1 0.2857 1.2373 0.9559 11.00000 0.05 0.35 Q27 1 0.2880 0.6886 0.7629 11.00000 0.05 0.32 Q28 1 0.4415 0.3584 0.6178 11.00000 0.05 0.32 Q29 1 0.4860 0.2740 0.5176 11.00000 0.05 0.30 Q30 1 0.2791 0.6274 0.6628 11.00000 0.05 0.30 Q31 1 0.3029 0.5371 0.7606 11.00000 0.05 0.28 Q32 1 0.2839 0.3555 0.6618 11.00000 0.05 0.27 Q33 1 0.4628 -0.0051 0.4051 11.00000 0.05 0.27 Q34 1 0.2527 0.3458 0.7410 11.00000 0.05 0.26 Q35 1 0.4168 0.3038 0.6054 11.00000 0.05 0.26 Q36 1 0.2224 0.7838 0.7172 11.00000 0.05 0.26 Q37 1 0.2572 0.6270 0.7373 11.00000 0.05 0.25 Q38 1 0.2552 0.5455 0.7264 11.00000 0.05 0.25 Q39 1 0.3545 1.0544 0.8833 11.00000 0.05 0.24 Q40 1 0.2843 0.5384 0.6633 11.00000 0.05 0.24 Q41 1 0.2778 0.4714 0.7405 11.00000 0.05 0.24 Q42 1 0.3404 0.2733 0.6998 11.00000 0.05 0.24 Q43 1 0.3617 0.9752 0.8662 11.00000 0.05 0.23 Q44 1 0.2975 0.9427 0.7046 11.00000 0.05 0.23 Q45 1 0.4361 0.1347 0.5173 11.00000 0.05 0.23 Q46 1 0.3993 0.0825 0.5256 11.00000 0.05 0.22 Q47 1 0.3808 0.2470 0.6209 11.00000 0.05 0.22 Q48 1 0.3829 0.4394 0.8288 11.00000 0.05 0.21 Q49 1 0.4833 0.0355 0.4186 11.00000 0.05 0.21 Q50 1 0.2983 1.1835 0.7802 11.00000 0.05 0.21 Q51 1 0.4254 0.9162 0.9032 11.00000 0.05 0.21 Q52 1 0.2592 0.9039 0.7793 11.00000 0.05 0.20 Q53 1 0.1841 0.9351 0.6887 11.00000 0.05 0.20 Q54 1 0.2945 0.9031 0.7975 11.00000 0.05 0.20 Q55 1 0.1582 1.0249 0.6762 11.00000 0.05 0.20 Q56 1 0.3397 0.8056 0.7226 11.00000 0.05 0.20 Q57 1 0.4426 0.9511 0.8976 11.00000 0.05 0.20 Q58 1 0.3683 0.4417 0.8396 11.00000 0.05 0.20 Q59 1 0.4039 0.4002 0.6366 11.00000 0.05 0.20 Q60 1 0.3228 0.6399 0.7811 11.00000 0.05 0.19 Q61 1 0.3009 0.6968 0.7213 11.00000 0.05 0.19 Q62 1 0.3429 0.9404 0.8029 11.00000 0.05 0.19 Q63 1 0.2806 0.5828 0.6960 11.00000 0.05 0.18 Q64 1 0.3860 0.0022 0.4999 11.00000 0.05 0.18 Q65 1 0.5543 0.3124 0.5426 11.00000 0.05 0.18 Q66 1 0.5970 0.4188 0.5154 11.00000 0.05 0.18 Q67 1 0.1637 0.9180 0.5636 11.00000 0.05 0.18 Q68 1 0.1850 1.0208 0.5804 11.00000 0.05 0.18 Q69 1 0.6379 0.4993 0.5423 11.00000 0.05 0.18 Q70 1 0.2819 0.8151 0.6759 11.00000 0.05 0.18 Q71 1 0.4932 1.0759 0.8796 11.00000 0.05 0.18 Q72 1 0.3575 0.7109 0.7912 11.00000 0.05 0.18 Q73 1 0.3368 0.6950 0.7174 11.00000 0.05 0.18 Q74 1 0.3531 0.6890 0.8008 11.00000 0.05 0.18 Q75 1 0.4641 0.3604 0.4823 11.00000 0.05 0.17 Q76 1 0.4980 0.4216 0.6296 11.00000 0.05 0.17 ; _shelx_res_checksum 72584 _shelx_hkl_file ; 0 0 2 6.05 0.42 0 0 -2 6.88 0.41 0 0 3 0.67 0.47 0 0 -3 1.37 0.44 0 0 -4 15.15 0.85 0 0 4 11.92 0.88 0 0 5 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184.95 8.12 10 -8 -15 192.63 6.61 10 -8 -15 187.49 6.52 10 -8 -14 0.36 1.87 -10 -8 14 3.65 1.18 -10 -8 14 3.33 1.06 -10 -8 14 2.38 1.00 -10 -8 14 4.01 1.07 10 -8 -14 2.95 1.02 -10 -8 14 2.43 2.14 10 -8 -14 3.43 0.98 10 -8 -14 5.24 1.10 10 -8 -13 3.43 1.96 -10 -8 13 3.54 1.15 -10 -8 13 3.97 1.10 -10 -8 13 2.21 1.06 -10 -8 13 3.48 1.14 10 -8 -13 3.17 1.01 -10 -8 13 2.37 2.15 10 -8 -13 5.13 1.13 10 -8 -13 3.93 1.00 -10 -8 12 194.18 6.48 -10 -8 12 169.83 6.48 10 -8 -12 185.70 6.85 -10 -8 12 188.55 6.53 -10 -8 12 185.54 6.54 -10 -8 12 163.42 7.73 10 -8 -12 188.14 6.41 -10 -8 12 179.76 6.54 -10 -8 11 47.14 2.02 -10 -8 11 40.30 2.07 -10 -8 11 46.87 2.08 10 -8 -11 42.82 2.59 -10 -8 11 48.93 2.11 -10 -8 11 42.43 3.29 -10 -8 11 47.33 2.15 10 -8 -11 43.15 1.94 -10 -8 10 141.73 4.89 -10 -8 10 129.51 4.94 -10 -8 10 132.63 4.92 10 -8 -10 131.73 5.27 -10 -8 10 136.05 4.96 -10 -8 10 118.45 6.07 -10 -8 10 147.25 5.00 10 -8 -10 135.09 4.83 -10 -8 9 37.01 1.70 -10 -8 9 29.40 1.75 10 -8 -9 33.18 2.32 -10 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1.92 0.98 -10 -12 19 3.47 1.12 -10 -12 19 2.64 1.09 -10 -12 19 1.54 0.89 -10 -12 19 2.44 0.99 10 -12 -18 3.02 1.99 -10 -12 18 3.40 1.05 -10 -12 18 2.20 1.13 -10 -12 18 1.98 1.14 -10 -12 18 3.20 0.94 -10 -12 18 2.28 1.04 -10 -12 17 4.69 1.17 -10 -12 17 2.33 1.18 10 -12 -17 4.24 2.03 -10 -12 17 4.49 1.26 -10 -12 17 2.83 0.98 -10 -12 17 3.74 1.13 10 -12 -16 2.42 2.17 -10 -12 16 0.81 1.17 -10 -12 16 3.05 1.20 -10 -12 16 1.98 1.24 -10 -12 16 1.06 0.97 -10 -12 16 1.22 1.11 -10 -12 16 0.80 1.01 -10 -12 15 84.79 3.30 10 -12 -15 89.74 4.06 -10 -12 15 82.30 3.36 -10 -12 15 80.68 3.26 -10 -12 15 70.50 3.23 -10 -12 15 69.06 3.09 -10 -12 15 77.94 3.23 10 -12 -14 9.92 2.37 -10 -12 14 8.45 1.35 -10 -12 14 9.10 1.47 -10 -12 14 6.89 1.41 -10 -12 14 6.98 1.19 -10 -12 14 7.89 1.31 -10 -12 14 7.43 1.16 -10 -12 13 141.77 5.08 10 -12 -13 147.67 5.72 -10 -12 13 140.08 5.20 -10 -12 13 134.76 5.02 -10 -12 13 132.75 5.02 10 -12 -12 2.35 2.35 -10 -12 12 3.76 1.56 -10 -12 12 4.08 1.18 -10 -12 11 4.41 1.21 -10 -12 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-42 -2 4 0.85 0.43 0 0 0 0.00 0.00 TITL 2024NCS7022b_RC1 in C2/c REM C2/c (#15 in standard setting) CELL 1.54184 35.363618 14.922257 31.748264 90.0000 102.7830 90.0000 ZERR 8.00 0.000663 0.000202 0.000578 0.0000 0.0016 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=100.1; aver:100.0 TEMP -173 SIZE 0.11 0.15 0.21 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 73878 _shelx_fab_file ; -42 0 4 -6.2511 -0.1083 -42 0 6 -3.4069 -4.3704 -42 0 8 5.7115 -1.2199 -42 0 10 1.3249 0.0894 -42 0 12 3.6377 -1.0467 -42 0 14 -1.1199 -3.5027 -42 2 4 2.3817 0.9611 -42 2 5 -2.6887 0.0209 -42 2 6 -1.6600 0.1104 -42 2 7 -3.8853 -0.2441 -42 2 8 -3.5353 0.3882 -42 2 9 -4.7960 -0.0209 -42 2 10 -6.4908 1.7156 -42 2 11 7.7669 -0.2164 -42 2 12 -0.4246 0.7730 -42 2 13 2.5648 0.7555 -41 1 1 1.1644 1.2267 -41 1 2 -0.6686 -1.9606 -41 1 3 -0.3710 0.1236 -41 1 4 -0.2610 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-0.5548 33 5 2 -5.1391 -0.3416 33 5 3 5.0365 0.6018 33 5 4 -3.4443 -0.7238 33 5 5 2.9037 -0.0990 33 5 6 -0.5928 -2.3878 33 5 7 1.7059 0.5888 33 5 8 3.4238 -2.4849 33 5 9 -1.7532 1.6153 33 5 10 0.8504 -2.1512 33 5 11 -5.3480 0.1667 33 5 12 -2.0996 -3.2762 33 5 13 -4.0821 1.6497 33 5 14 0.0538 -0.6233 33 7 0 -4.2744 1.9698 33 7 1 2.5872 -0.3415 33 7 2 -5.8786 1.0131 33 7 3 2.6747 -0.6829 33 7 4 -0.0560 1.8668 33 7 5 -3.9751 0.0193 33 7 6 0.4649 0.2829 33 7 7 -0.5228 -0.3772 33 7 8 1.4543 -0.1086 33 7 9 0.4063 -1.1351 33 7 10 -4.6004 1.0701 33 7 11 -0.6501 -0.3825 33 7 12 -4.0589 0.8274 33 9 0 -2.3362 0.2583 33 9 1 3.2776 1.1309 33 9 2 -0.1043 0.1975 33 9 3 2.7752 -0.7760 33 9 4 0.2098 0.0758 33 9 5 2.2498 0.5059 33 9 6 -1.4983 -1.1853 33 9 7 -3.1632 -0.9744 34 0 0 -5.4920 -7.5154 34 0 2 -0.5683 -9.8015 34 0 4 -2.1043 -4.4576 34 0 6 -0.6840 -1.5011 34 0 8 -2.5051 -3.8015 34 0 10 -1.0060 -7.2251 34 0 12 -2.5174 0.7079 34 0 14 -1.1325 1.3974 34 2 0 2.1922 0.5824 34 2 1 0.0364 -1.7824 34 2 2 -0.8741 -0.8066 34 2 3 2.7918 -1.9101 34 2 4 -3.9678 0.3932 34 2 5 -2.5913 -1.1224 34 2 6 -2.0185 2.1187 34 2 7 -1.4036 -1.3484 34 2 8 -1.0778 0.2332 34 2 9 -3.0980 1.2093 34 2 10 -0.5286 -0.1793 34 2 11 -4.1066 -0.7211 34 2 12 -0.6430 0.4591 34 2 13 0.9079 0.1631 34 2 14 -0.8700 0.2561 34 2 15 -4.8921 1.2390 34 4 0 6.6143 -0.4354 34 4 1 4.8011 -0.7157 34 4 2 -0.7999 -0.5313 34 4 3 -3.8116 -0.3474 34 4 4 2.4857 -0.5728 34 4 5 1.0624 -1.3768 34 4 6 -0.9863 0.8785 34 4 7 5.7461 0.4418 34 4 8 1.6894 0.4801 34 4 9 -2.8861 1.2451 34 4 10 1.3392 0.0390 34 4 11 1.6784 0.9873 34 4 12 2.9272 0.9960 34 4 13 0.2492 1.8829 34 4 14 1.0618 0.0314 34 6 0 -2.1168 0.3485 34 6 1 -4.4126 -0.8266 34 6 2 2.0840 -1.0861 34 6 3 3.3004 -0.7869 34 6 4 -2.6532 0.0439 34 6 5 1.4013 -1.2782 34 6 6 0.8260 0.9522 34 6 7 -1.2736 -1.8114 34 6 8 0.9466 1.3070 34 6 9 -1.1185 -1.2631 34 6 10 -1.8723 1.5370 34 6 11 2.9381 0.8126 34 8 0 4.6359 1.1752 34 8 1 -5.8428 -0.1794 34 8 2 -1.1049 0.3776 34 8 3 1.6809 -0.3641 34 8 4 0.0435 0.1859 34 8 5 -1.8783 -0.1818 34 8 6 1.1527 1.6443 34 8 7 1.6196 0.1214 34 8 8 3.1068 2.4529 34 10 0 -0.6785 1.9819 34 10 1 0.2629 0.5440 35 1 0 2.7817 0.0657 35 1 1 -2.4081 0.4979 35 1 2 -2.9318 -0.5223 35 1 3 -3.6757 -2.2127 35 1 4 -1.8947 -1.4465 35 1 5 1.7748 -0.3219 35 1 6 0.6678 -0.9392 35 1 7 -1.4203 -1.7731 35 1 8 -0.7452 -1.4279 35 1 9 -2.8405 -0.8979 35 1 10 0.4124 -2.3933 35 1 11 -0.2887 -1.3975 35 1 12 0.0529 -1.0145 35 1 13 -0.9169 -0.4630 35 1 14 1.2042 -5.7609 35 3 0 3.2484 0.0479 35 3 1 -1.6793 1.3110 35 3 2 0.0137 1.8793 35 3 3 4.1949 0.1654 35 3 4 -1.9285 -0.9892 35 3 5 0.0907 -0.1204 35 3 6 -3.7732 -0.1681 35 3 7 -1.7320 0.4652 35 3 8 -0.8366 0.2279 35 3 9 1.6520 -0.6922 35 3 10 -1.8950 0.5033 35 3 11 -0.8576 -0.8437 35 3 12 -1.4719 -0.2223 35 3 13 -2.5757 0.4126 35 5 0 0.0169 0.4781 35 5 1 -4.5261 1.0692 35 5 2 -0.5113 0.8507 35 5 3 -0.2438 1.1463 35 5 4 0.8685 0.1054 35 5 5 -1.5633 -0.9971 35 5 6 -0.0283 0.2706 35 5 7 -2.1704 0.6805 35 5 8 1.0059 1.2115 35 5 9 1.3099 -0.5645 35 5 10 1.7284 1.3613 35 5 11 5.2464 -1.3080 35 7 0 6.6558 1.2266 35 7 1 -4.4587 -0.8068 35 7 2 -1.0258 1.8769 35 7 3 -0.4706 -1.0388 35 7 4 1.0434 1.4211 35 7 5 0.3602 -0.0322 35 7 6 -1.4297 0.6169 35 7 7 1.7579 0.2018 35 7 8 2.6734 1.8579 35 9 0 -2.6293 0.2466 35 9 1 -2.4346 0.6115 35 9 2 -1.8310 0.5448 35 9 3 0.2276 1.1676 36 0 0 3.2361 0.5420 36 0 2 -3.1746 -5.8742 36 0 4 2.0217 -3.7390 36 0 6 0.2794 0.7082 36 0 8 -1.6930 -5.5522 36 0 10 4.9464 -7.2182 36 0 12 3.3202 -2.9728 36 2 0 2.0407 -0.6710 36 2 1 -2.5200 -0.3454 36 2 2 3.9196 -2.5083 36 2 3 0.6020 1.5411 36 2 4 -0.5216 -0.3658 36 2 5 0.7023 0.6781 36 2 6 3.1498 0.0832 36 2 7 6.6474 1.0831 36 2 8 0.1185 -1.4340 36 2 9 0.7502 1.1036 36 2 10 -0.1463 -0.1065 36 2 11 -1.2119 -2.0113 36 2 12 0.4009 0.8077 36 4 0 -0.1429 -1.0233 36 4 1 -1.8000 1.5231 36 4 2 -1.0537 -1.0041 36 4 3 0.7952 0.9540 36 4 4 0.7330 -0.8575 36 4 5 4.0933 -0.0532 36 4 6 -0.4506 0.2667 36 4 7 2.9101 1.6785 36 4 8 2.0830 0.4869 36 4 9 -4.3924 0.7694 36 4 10 -0.3671 -0.2745 36 6 0 0.1543 1.8782 36 6 1 -5.7095 -0.1458 36 6 2 -0.0243 1.2742 36 6 3 -1.1241 -0.3378 36 6 4 -0.3600 1.6208 36 6 5 -2.8116 -0.6867 36 6 6 -2.8776 0.9146 36 6 7 -0.6471 -0.6469 36 6 8 1.2435 0.3266 36 8 0 1.0855 0.0747 36 8 1 4.1057 1.3891 36 8 2 -0.0728 -1.0222 36 8 3 3.2750 0.9874 37 1 0 1.2635 1.5601 37 1 1 2.8320 -3.5108 37 1 2 3.4819 0.4337 37 1 3 2.7304 -1.8078 37 1 4 1.2797 -1.1111 37 1 5 -0.6042 -2.3788 37 1 6 -1.1910 0.1946 37 1 7 1.9126 -2.2044 37 1 8 -3.8378 -0.5729 37 1 9 -1.7133 -3.5621 37 1 10 0.4510 2.6658 37 1 11 1.1620 -2.5625 37 3 0 1.0646 1.0855 37 3 1 -0.0108 1.1687 37 3 2 -0.0546 -0.0455 37 3 3 0.3234 -0.5645 37 3 4 -1.0353 0.8688 37 3 5 -1.6846 0.4555 37 3 6 1.3183 -0.1811 37 3 7 1.0873 0.8526 37 3 8 0.7549 0.6070 37 3 9 0.1029 -1.4316 37 3 10 2.1765 -0.5074 37 5 0 1.4534 0.9637 37 5 1 -2.5860 0.1915 37 5 2 -1.3735 0.9201 37 5 3 1.0445 -1.7373 37 5 4 -2.1065 0.0643 37 5 5 -3.7827 -0.7510 37 5 6 2.0282 1.1625 37 5 7 2.8596 -1.0240 37 7 0 4.9696 -1.9756 37 7 1 3.7154 0.6136 37 7 2 -6.6343 0.1947 37 7 3 2.3131 0.0718 37 7 4 -0.9443 -1.1483 38 0 0 6.2530 6.5796 38 0 2 -2.7264 3.2350 38 0 4 5.4320 6.9334 38 0 6 3.9312 7.8655 38 0 8 -3.3775 1.8996 38 2 0 2.9433 1.2694 38 2 1 -0.0390 -0.1045 38 2 2 -2.4378 -0.1546 38 2 3 -0.4996 -0.3803 38 2 4 -1.4069 1.4935 38 2 5 0.4225 -0.0784 38 2 6 2.2012 -0.4821 38 2 7 1.6263 1.7319 38 2 8 -1.4477 1.0268 38 4 0 -5.8193 0.5878 38 4 1 4.3507 0.9426 38 4 2 0.8594 -1.1348 38 4 3 -1.8748 -0.7045 38 4 4 0.9303 -0.8607 38 4 5 0.0940 0.0519 38 4 6 -0.0274 -1.2018 38 4 7 -1.7124 -1.5213 38 6 0 2.8636 -1.1795 38 6 1 -2.6704 1.3734 38 6 2 0.7907 -1.4200 38 6 3 5.0748 1.6779 39 1 0 -2.3631 0.9513 39 1 1 -4.2761 -0.3726 39 1 2 0.0582 0.9595 39 1 3 -1.7539 1.5555 39 1 4 1.7364 0.5229 39 1 5 -3.3176 2.7796 39 1 6 1.3627 0.5603 39 1 7 3.1663 3.0085 39 3 0 0.5078 -0.7833 39 3 1 1.2250 -1.2104 39 3 2 2.8027 -1.2718 39 3 3 4.7010 2.1281 39 3 4 -2.8146 -0.0771 39 3 5 2.2231 2.5990 39 5 0 -1.5565 -0.6440 39 5 1 -8.8328 0.4097 39 5 2 0.9162 -2.1953 39 5 3 4.5136 -2.6144 40 0 0 0.0917 -0.4412 40 0 2 -1.8050 -3.4665 40 0 4 -1.1949 1.7315 40 2 0 5.8659 -0.8249 40 2 1 0.9719 0.9541 40 2 2 0.1646 0.8814 40 2 3 -3.2679 -1.3599 40 2 4 -5.2578 0.9182 40 4 0 -0.9656 1.7217 40 4 1 -1.3545 0.3717 41 1 0 -2.5968 -1.3330 41 1 1 -1.8433 -0.1703 0 0 0 0.0 0.0 ; _shelx_fab_checksum 56647 _olex2_date_sample_data_collection 2024-03-25 _olex2_date_sample_submission 2024-03-25 _olex2_submission_original_sample_id '4-Methylbenzophenone 4_10_96b' _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 5.183 _oxdiff_exptl_absorpt_empirical_full_min 0.558 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 I306 I 0.64128(9) 0.5928(2) 0.49453(8) 0.0807(4) Uani 0.598(9) 1 d D . P A 1 I304 I 0.26909(10) 0.2620(2) 0.70210(8) 0.0728(5) Uani 0.530(13) 1 d D . P B 1 I301 I 0.38561(4) 1.23755(11) 0.93605(5) 0.0731(2) Uani 0.6509 1 d D . P C 1 I302 I 0.47867(5) 1.13558(13) 0.87148(5) 0.0742(3) Uani 0.6509 1 d D . P C 1 I303 I 0.37600(9) 0.33249(19) 0.79892(7) 0.0751(6) Uani 0.530(13) 1 d D . P B 1 I305 I 0.60355(6) 0.73523(12) 0.60208(6) 0.0884(5) Uani 0.598(9) 1 d D . P A 1 Zn33 Zn 0.62273(17) 0.5947(4) 0.56712(19) 0.0576(7) Uani 0.598(9) 1 d D . P A 1 Zn31 Zn 0.42037(8) 1.1154(2) 0.90487(11) 0.0540(5) Uani 0.6509 1 d D . P C 1 Zn32 Zn 0.32895(15) 0.3573(3) 0.72656(16) 0.0620(9) Uani 0.530(13) 1 d D . P B 1 N303 N 0.27762(10) 0.9456(2) 0.72993(11) 0.0502(8) Uani 1 1 d . . . . . N302 N 0.31616(10) 0.8175(2) 0.75238(11) 0.0525(8) Uani 1 1 d . . . . . N304 N 0.26250(10) 0.8073(2) 0.69351(11) 0.0544(8) Uani 1 1 d . . . . . N310 N 0.47419(11) 0.2715(2) 0.53090(12) 0.0569(9) Uani 1 1 d . . . . . N309 N 0.42268(11) 0.2232(3) 0.56193(12) 0.0597(9) Uani 1 1 d . . . . . N312 N 0.57738(11) 0.5051(3) 0.56175(13) 0.0626(9) Uani 1 1 d D . . . . N306 N 0.31392(12) 0.4915(2) 0.72151(13) 0.0626(9) Uani 1 1 d D . . . . N308 N 0.46042(11) 0.3496(3) 0.59047(12) 0.0583(9) Uani 1 1 d . . . . . N305 N 0.16576(11) 1.0286(2) 0.61021(12) 0.0610(9) Uani 1 1 d . . . . . N301 N 0.37811(13) 1.0493(2) 0.85913(13) 0.0680(11) Uani 1 1 d D . . . . N311 N 0.43078(13) -0.0123(3) 0.45074(13) 0.0664(10) Uani 1 1 d . . . . . N307 N 0.35875(14) 0.3387(3) 0.67817(14) 0.0712(11) Uani 1 1 d D . . . . C308 C 0.29214(13) 0.7716(3) 0.72169(14) 0.0528(9) Uani 1 1 d . . . . . C306 C 0.30705(12) 0.9045(3) 0.75565(13) 0.0513(9) Uani 1 1 d . . . . . C325 C 0.44547(13) 0.2143(3) 0.53434(13) 0.0527(10) Uani 1 1 d . . . . . C326 C 0.48079(12) 0.3354(3) 0.56017(13) 0.0538(10) Uani 1 1 d . . . . . C327 C 0.44062(14) 0.1339(3) 0.50506(14) 0.0570(11) Uani 1 1 d . . . . . C307 C 0.25656(12) 0.8955(3) 0.69847(14) 0.0529(9) Uani 1 1 d . . . . . C303 C 0.33106(12) 0.9565(3) 0.79161(13) 0.0529(10) Uani 1 1 d . . . . . C309 C 0.22439(13) 0.9404(3) 0.66768(14) 0.0545(10) Uani 1 1 d . . . . . C302 C 0.32545(14) 1.0450(3) 0.79827(14) 0.0589(11) Uani 1 1 d . . . . . H302 H 0.305167 1.076512 0.779460 0.071 Uiso 1 1 calc R U . . . C331 C 0.46776(14) 0.1125(3) 0.48257(15) 0.0605(11) Uani 1 1 d . . . . . H331 H 0.490533 0.147746 0.485261 0.073 Uiso 1 1 calc R U . . . C316 C 0.29949(13) 0.6747(3) 0.72061(14) 0.0557(10) Uani 1 1 d . . . . . C324 C 0.43095(13) 0.2936(3) 0.58879(14) 0.0576(10) Uani 1 1 d . . . . . C334 C 0.51423(13) 0.3956(3) 0.56022(14) 0.0570(10) Uani 1 1 d . . . . . C321 C 0.40583(14) 0.3083(3) 0.61964(15) 0.0606(11) Uani 1 1 d . . . . . C301 C 0.34911(14) 1.0892(3) 0.83224(15) 0.0612(11) Uani 1 1 d . . . . . H301 H 0.344402 1.150868 0.836513 0.073 Uiso 1 1 calc R U . . . C335 C 0.52930(15) 0.4055(3) 0.52484(16) 0.0683(13) Uani 1 1 d . . . . . H335 H 0.518256 0.374023 0.499050 0.082 Uiso 1 1 calc R U . . . C330 C 0.46181(15) 0.0376(3) 0.45533(15) 0.0644(12) Uani 1 1 d . . . . . H330 H 0.480918 0.022595 0.439672 0.077 Uiso 1 1 calc R U . . . C336 C 0.56053(15) 0.4611(4) 0.52614(17) 0.0700(13) Uani 1 1 d . . . . . H336 H 0.570383 0.468203 0.500823 0.084 Uiso 1 1 calc R U . . . C314 C 0.33911(16) 0.5475(3) 0.74548(18) 0.0738(14) Uani 1 1 d . . . . . H314 H 0.362396 0.524005 0.762779 0.089 Uiso 1 1 calc R U . . . C313 C 0.20159(16) 0.8957(3) 0.63416(17) 0.0737(15) Uani 1 1 d . . . . . H313 H 0.205521 0.833587 0.630133 0.088 Uiso 1 1 calc R U . . . C310 C 0.21709(15) 1.0311(3) 0.67290(16) 0.0680(13) Uani 1 1 d . . . . . H310 H 0.232249 1.064253 0.696167 0.082 Uiso 1 1 calc R U . . . C317 C 0.27450(15) 0.6177(3) 0.69523(17) 0.0694(13) Uani 1 1 d . . . . . H317 H 0.251695 0.640018 0.676481 0.083 Uiso 1 1 calc R U . . . C311 C 0.18793(15) 1.0710(3) 0.64407(18) 0.0725(14) Uani 1 1 d . . . . . H311 H 0.182905 1.132561 0.648105 0.087 Uiso 1 1 calc R U . . . C315 C 0.33251(15) 0.6380(3) 0.74598(18) 0.0714(14) Uani 1 1 d . . . . . H315 H 0.350896 0.675683 0.764014 0.086 Uiso 1 1 calc R U . . . C312 C 0.17265(16) 0.9415(3) 0.60601(18) 0.0786(16) Uani 1 1 d . . . . . H312 H 0.156958 0.909539 0.582650 0.094 Uiso 1 1 calc R U . . . C320 C 0.36851(16) 0.2745(4) 0.61294(19) 0.0761(14) Uani 1 1 d . . . . . H320 H 0.358279 0.240145 0.587813 0.091 Uiso 1 1 calc R U . . . C318 C 0.28242(17) 0.5274(3) 0.69684(18) 0.0765(15) Uani 1 1 d . . . . . H318 H 0.264262 0.488509 0.679241 0.092 Uiso 1 1 calc R U . . . C329 C 0.40474(18) 0.0063(4) 0.4737(2) 0.0835(16) Uani 1 1 d . . . . . H329 H 0.383305 -0.032997 0.471945 0.100 Uiso 1 1 calc R U . . . C328 C 0.40771(19) 0.0818(4) 0.5003(2) 0.0855(17) Uani 1 1 d . . . . . H328 H 0.387697 0.096710 0.514727 0.103 Uiso 1 1 calc R U . . . C304 C 0.3614(2) 0.9131(3) 0.8198(2) 0.103(3) Uani 1 1 d . . . . . H304 H 0.366115 0.851138 0.816560 0.124 Uiso 1 1 calc R U . . . C319 C 0.34685(18) 0.2901(4) 0.64171(19) 0.0796(15) Uani 1 1 d . . . . . H319 H 0.321470 0.265385 0.636202 0.096 Uiso 1 1 calc R U . . . C332 C 0.5639(2) 0.4923(5) 0.5968(2) 0.105(2) Uani 1 1 d . . . . . H332 H 0.577058 0.520300 0.622861 0.126 Uiso 1 1 calc R U . . . C322 C 0.41826(19) 0.3591(4) 0.65652(19) 0.0846(16) Uani 1 1 d . . . . . H322 H 0.443335 0.385425 0.662373 0.102 Uiso 1 1 calc R U . . . C323 C 0.3946(2) 0.3714(5) 0.6844(2) 0.0901(18) Uani 1 1 d . . . . . H323 H 0.404123 0.405321 0.709846 0.108 Uiso 1 1 calc R U . . . C305 C 0.3841(2) 0.9616(3) 0.8522(2) 0.109(3) Uani 1 1 d . . . . . H305 H 0.405151 0.932196 0.870893 0.131 Uiso 1 1 calc R U . . . C333 C 0.5320(2) 0.4410(5) 0.5978(2) 0.101(2) Uani 1 1 d . . . . . H333 H 0.522333 0.436441 0.623315 0.121 Uiso 1 1 calc R U . . . I405 I 0.60963(18) 0.73385(17) 0.5925(2) 0.1630(16) Uani 0.402(9) 1 d D . P A 2 Zn43 Zn 0.6247(3) 0.5862(7) 0.5610(3) 0.083(2) Uani 0.402(9) 1 d D . P A 2 I406 I 0.64474(16) 0.5732(5) 0.48892(18) 0.1190(16) Uani 0.402(9) 1 d D . P A 2 I402 I 0.47146(12) 1.1512(3) 0.87734(12) 0.1305(16) Uani 0.3181 1 d D . P C 2 Zn41 Zn 0.4129(2) 1.1178(4) 0.9095(2) 0.097(3) Uani 0.3181 1 d D . P C 2 I401 I 0.37557(14) 1.2298(3) 0.94478(13) 0.1376(18) Uani 0.3181 1 d D . P C 2 I501 I 0.3295(4) 1.1943(9) 0.9445(4) 0.080 Uiso 0.031 1 d . U P C 3 I502 I 0.4449(4) 1.1999(9) 0.9068(4) 0.080 Uiso 0.031 1 d . U P C 3 Zn51 Zn 0.3812(9) 1.122(2) 0.9194(9) 0.080 Uiso 0.031 1 d . U P C 3 Zn42 Zn 0.3231(2) 0.3522(4) 0.7208(2) 0.0789(15) Uani 0.470(13) 1 d D . P B 2 I403 I 0.3642(3) 0.3218(4) 0.79569(16) 0.1080(12) Uani 0.470(13) 1 d D . P B 2 I404 I 0.2587(2) 0.2713(3) 0.6919(3) 0.1042(13) Uani 0.470(13) 1 d D . P B 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 I306 0.0803(7) 0.0947(8) 0.0591(6) 0.0235(5) -0.0015(4) 0.0013(5) I304 0.0939(11) 0.0461(6) 0.0803(11) -0.0129(4) 0.0231(7) -0.0130(6) I301 0.0970(4) 0.0460(4) 0.0660(5) -0.0020(3) -0.0040(4) 0.0073(3) I302 0.0806(5) 0.0805(7) 0.0577(4) -0.0017(4) 0.0070(4) -0.0281(4) I303 0.1097(11) 0.0541(6) 0.0538(8) 0.0040(5) 0.0014(8) 0.0072(7) I305 0.1186(8) 0.0527(6) 0.0847(7) 0.0036(4) 0.0029(10) 0.0159(5) Zn33 0.0590(13) 0.0467(16) 0.0551(10) 0.0093(9) -0.0134(9) -0.0048(10) Zn31 0.0629(7) 0.0443(10) 0.0453(7) 0.0028(6) -0.0083(6) -0.0086(5) Zn32 0.0885(14) 0.0335(13) 0.0573(11) -0.0021(8) 0.0017(11) 0.0036(9) N303 0.0572(18) 0.0338(16) 0.0508(18) 0.0013(13) -0.0066(14) -0.0042(14) N302 0.0581(19) 0.0331(16) 0.0567(19) 0.0008(14) -0.0083(15) -0.0041(14) N304 0.066(2) 0.0360(18) 0.0530(19) -0.0006(14) -0.0046(16) -0.0064(15) N310 0.064(2) 0.049(2) 0.0503(19) -0.0062(15) -0.0041(16) -0.0031(16) N309 0.064(2) 0.050(2) 0.055(2) -0.0045(16) -0.0072(17) -0.0041(16) N312 0.064(2) 0.050(2) 0.063(2) -0.0010(16) -0.0090(17) -0.0029(17) N306 0.082(2) 0.0391(19) 0.064(2) -0.0009(16) 0.0121(19) 0.0005(17) N308 0.059(2) 0.052(2) 0.055(2) -0.0088(15) -0.0063(16) 0.0030(16) N305 0.067(2) 0.0422(19) 0.060(2) 0.0072(15) -0.0155(17) -0.0103(16) N301 0.090(3) 0.0325(18) 0.063(2) 0.0079(15) -0.0234(19) -0.0079(17) N311 0.075(2) 0.052(2) 0.060(2) -0.0059(17) -0.0126(19) 0.0022(19) N307 0.093(3) 0.053(2) 0.067(3) -0.0087(18) 0.017(2) -0.002(2) C308 0.060(2) 0.040(2) 0.050(2) 0.0016(16) -0.0055(18) -0.0031(17) C306 0.062(2) 0.034(2) 0.051(2) 0.0016(16) -0.0002(18) -0.0065(17) C325 0.063(2) 0.044(2) 0.043(2) -0.0027(16) -0.0068(18) -0.0028(18) C326 0.058(2) 0.047(2) 0.047(2) -0.0027(17) -0.0091(17) 0.0055(18) C327 0.071(3) 0.043(2) 0.047(2) -0.0027(17) -0.0085(19) -0.0098(19) C307 0.058(2) 0.041(2) 0.053(2) 0.0029(17) -0.0026(18) -0.0077(17) C303 0.062(2) 0.038(2) 0.050(2) 0.0034(16) -0.0065(18) -0.0069(17) C309 0.061(2) 0.040(2) 0.054(2) 0.0066(17) -0.0054(18) -0.0059(17) C302 0.071(3) 0.043(2) 0.053(2) -0.0003(18) -0.0075(19) -0.0020(19) C331 0.059(2) 0.055(3) 0.057(2) -0.0084(19) -0.009(2) 0.001(2) C316 0.067(3) 0.042(2) 0.054(2) 0.0016(17) 0.0051(19) -0.0039(19) C324 0.064(3) 0.048(2) 0.052(2) -0.0040(18) -0.0059(19) 0.0012(19) C334 0.061(2) 0.051(2) 0.050(2) -0.0107(18) -0.0063(18) 0.0016(19) C321 0.070(3) 0.049(2) 0.058(2) -0.0047(19) 0.002(2) 0.000(2) C301 0.074(3) 0.042(2) 0.057(2) 0.0047(18) -0.008(2) 0.0036(19) C335 0.076(3) 0.066(3) 0.054(3) -0.013(2) -0.007(2) -0.010(2) C330 0.075(3) 0.047(2) 0.060(3) 0.0001(19) -0.011(2) 0.012(2) C336 0.071(3) 0.068(3) 0.063(3) -0.005(2) -0.002(2) -0.007(2) C314 0.080(3) 0.045(3) 0.084(3) -0.006(2) -0.007(3) 0.005(2) C313 0.087(3) 0.039(2) 0.073(3) -0.001(2) -0.029(3) 0.001(2) C310 0.076(3) 0.043(2) 0.068(3) -0.003(2) -0.021(2) -0.008(2) C317 0.079(3) 0.042(2) 0.070(3) 0.002(2) -0.020(2) -0.002(2) C311 0.076(3) 0.047(3) 0.077(3) 0.001(2) -0.019(2) -0.005(2) C315 0.073(3) 0.042(2) 0.085(3) -0.008(2) -0.013(3) 0.003(2) C312 0.091(3) 0.043(2) 0.076(3) 0.002(2) -0.037(3) -0.006(2) C320 0.074(3) 0.080(4) 0.072(3) -0.020(3) 0.011(3) 0.001(3) C318 0.100(4) 0.038(2) 0.075(3) -0.007(2) -0.015(3) -0.010(2) C329 0.088(4) 0.065(3) 0.094(4) -0.019(3) 0.013(3) -0.027(3) C328 0.096(4) 0.081(4) 0.081(4) -0.032(3) 0.023(3) -0.024(3) C304 0.124(5) 0.036(3) 0.108(5) -0.009(3) -0.062(4) 0.005(3) C319 0.078(3) 0.079(4) 0.078(3) -0.019(3) 0.009(3) -0.005(3) C332 0.110(5) 0.130(6) 0.070(4) -0.039(4) 0.011(3) -0.061(4) C322 0.089(4) 0.090(4) 0.071(3) -0.023(3) 0.010(3) -0.017(3) C323 0.108(5) 0.090(4) 0.072(4) -0.029(3) 0.019(3) -0.025(4) C305 0.121(5) 0.039(3) 0.121(5) -0.011(3) -0.072(4) 0.005(3) C333 0.112(5) 0.121(6) 0.072(4) -0.040(4) 0.023(3) -0.061(4) I405 0.200(3) 0.0423(9) 0.169(2) -0.0232(12) -0.126(2) 0.0325(13) Zn43 0.090(4) 0.0449(18) 0.087(4) 0.007(2) -0.039(2) -0.011(2) I406 0.0870(16) 0.152(3) 0.106(2) 0.059(2) -0.0034(13) -0.0290(19) I402 0.141(3) 0.0864(18) 0.118(3) 0.0392(17) -0.0706(19) -0.0591(19) Zn41 0.153(6) 0.0257(17) 0.073(3) 0.0063(18) -0.061(3) -0.008(3) I401 0.240(5) 0.0469(11) 0.0971(19) 0.0053(10) -0.024(2) 0.036(2) Zn42 0.122(3) 0.0420(15) 0.086(3) -0.0115(16) 0.052(3) -0.0069(18) I403 0.155(3) 0.0780(16) 0.0999(16) 0.0331(11) 0.0481(15) 0.0459(16) I404 0.117(2) 0.0537(11) 0.164(3) -0.0368(16) 0.078(2) -0.0291(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 0.0722 1 0 0 0.0798 0 2 1 0.1011 -1 0 1 0.0488 1 0 -1 0.0604 -1 -1 1 0.0524 0 0 -1 0.0807 0 0 1 0.0277 -1 0 -1 0.0675 1 0 1 0.0634 1 -2 -1 0.0900 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 105.7(3) . . ? N312 Zn33 I305 107.1(2) . . ? N305 Zn33 I306 107.3(3) 3_545 . ? N305 Zn33 I305 109.6(3) 3_545 . ? N305 Zn33 N312 101.0(3) 3_545 . ? I301 Zn31 I302 126.20(14) . . ? N301 Zn31 I301 106.19(18) . . ? N301 Zn31 I302 106.76(19) . . ? N301 Zn31 N311 97.2(2) . 6_566 ? N311 Zn31 I301 106.50(18) 6_566 . ? N311 Zn31 I302 110.11(19) 6_566 . ? I304 Zn32 I303 122.1(2) . . ? N306 Zn32 I304 109.7(2) . . ? N306 Zn32 I303 108.4(2) . . ? N307 Zn32 I304 103.1(3) . . ? N307 Zn32 I303 108.2(2) . . ? N307 Zn32 N306 103.7(3) . . ? C306 N303 C307 115.7(4) . . ? C308 N302 C306 115.3(3) . . ? C308 N304 C307 115.6(3) . . ? C326 N310 C325 114.9(4) . . ? C325 N309 C324 114.8(4) . . ? C336 N312 Zn33 125.7(4) . . ? C336 N312 Zn43 119.3(5) . . ? C332 N312 Zn33 116.2(4) . . ? C332 N312 C336 118.0(5) . . ? C332 N312 Zn43 122.6(4) . . ? C314 N306 Zn32 115.8(4) . . ? C314 N306 Zn42 122.7(4) . . ? C318 N306 Zn32 127.2(4) . . ? C318 N306 C314 117.0(4) . . ? C318 N306 Zn42 120.3(4) . . ? C324 N308 C326 114.4(4) . . ? Zn33 N305 Zn43 7.1(4) 3_455 3_455 ? C311 N305 Zn33 121.4(4) . 3_455 ? C311 N305 Zn43 126.7(4) . 3_455 ? C312 N305 Zn33 121.6(3) . 3_455 ? C312 N305 C311 116.9(4) . . ? C312 N305 Zn43 116.2(4) . 3_455 ? C301 N301 Zn31 124.7(3) . . ? C301 N301 C305 117.3(4) . . ? C301 N301 Zn41 121.5(4) . . ? C301 N301 Zn51 102.8(9) . . ? C305 N301 Zn31 117.2(3) . . ? C305 N301 Zn41 121.2(4) . . ? C305 N301 Zn51 130.2(9) . . ? Zn31 N311 Zn51 39.2(7) 6_565 6_565 ? C330 N311 Zn31 120.7(4) . 6_565 ? C330 N311 C329 119.2(4) . . ? C330 N311 Zn41 129.7(4) . 6_565 ? C330 N311 Zn51 159.4(8) . 6_565 ? C329 N311 Zn31 120.0(3) . 6_565 ? C329 N311 Zn41 111.0(4) . 6_565 ? C329 N311 Zn51 80.8(8) . 6_565 ? Zn41 N311 Zn51 30.2(7) 6_565 6_565 ? C319 N307 Zn32 126.6(4) . . ? C319 N307 Zn42 119.8(5) . . ? C323 N307 Zn32 117.7(4) . . ? C323 N307 C319 115.5(5) . . ? C323 N307 Zn42 124.6(4) . . ? N302 C308 C316 115.8(4) . . ? N304 C308 N302 124.5(4) . . ? N304 C308 C316 119.7(4) . . ? N303 C306 N302 124.6(4) . . ? N303 C306 C303 118.1(4) . . ? N302 C306 C303 117.3(4) . . ? N310 C325 C327 116.1(4) . . ? N309 C325 N310 124.8(4) . . ? N309 C325 C327 119.1(4) . . ? N310 C326 N308 125.6(4) . . ? N310 C326 C334 117.1(4) . . ? N308 C326 C334 117.3(4) . . ? C331 C327 C325 121.1(4) . . ? C331 C327 C328 119.2(4) . . ? C328 C327 C325 119.7(5) . . ? N303 C307 N304 124.0(4) . . ? N303 C307 C309 117.3(4) . . ? N304 C307 C309 118.7(4) . . ? C302 C303 C306 123.4(4) . . ? C302 C303 C304 118.0(4) . . ? C304 C303 C306 118.6(4) . . ? C313 C309 C307 122.0(4) . . ? C313 C309 C310 118.4(4) . . ? C310 C309 C307 119.6(4) . . ? C303 C302 H302 119.9 . . ? C303 C302 C301 120.2(4) . . ? C301 C302 H302 119.9 . . ? C327 C331 H331 120.4 . . ? C327 C331 C330 119.1(5) . . ? C330 C331 H331 120.4 . . ? C317 C316 C308 122.3(4) . . ? C317 C316 C315 117.0(4) . . ? C315 C316 C308 120.6(4) . . ? N309 C324 C321 117.2(4) . . ? N308 C324 N309 125.2(5) . . ? N308 C324 C321 117.5(4) . . ? C335 C334 C326 121.7(4) . . ? C335 C334 C333 118.0(5) . . ? C333 C334 C326 120.3(5) . . ? C320 C321 C324 122.5(4) . . ? C322 C321 C324 121.2(5) . . ? C322 C321 C320 116.3(5) . . ? N301 C301 C302 122.6(4) . . ? N301 C301 H301 118.7 . . ? C302 C301 H301 118.7 . . ? C334 C335 H335 119.9 . . ? C334 C335 C336 120.2(4) . . ? C336 C335 H335 119.9 . . ? N311 C330 C331 122.1(5) . . ? N311 C330 H330 118.9 . . ? C331 C330 H330 118.9 . . ? N312 C336 C335 122.0(5) . . ? N312 C336 H336 119.0 . . ? C335 C336 H336 119.0 . . ? N306 C314 H314 119.0 . . ? N306 C314 C315 122.1(5) . . ? C315 C314 H314 119.0 . . ? C309 C313 H313 120.3 . . ? C309 C313 C312 119.4(4) . . ? C312 C313 H313 120.3 . . ? C309 C310 H310 120.7 . . ? C311 C310 C309 118.6(4) . . ? C311 C310 H310 120.7 . . ? C316 C317 H317 120.3 . . ? C316 C317 C318 119.5(4) . . ? C318 C317 H317 120.3 . . ? N305 C311 C310 123.8(5) . . ? N305 C311 H311 118.1 . . ? C310 C311 H311 118.1 . . ? C316 C315 H315 119.7 . . ? C314 C315 C316 120.6(5) . . ? C314 C315 H315 119.7 . . ? N305 C312 C313 122.8(4) . . ? N305 C312 H312 118.6 . . ? C313 C312 H312 118.6 . . ? C321 C320 H320 119.9 . . ? C319 C320 C321 120.2(5) . . ? C319 C320 H320 119.9 . . ? N306 C318 C317 123.8(4) . . ? N306 C318 H318 118.1 . . ? C317 C318 H318 118.1 . . ? N311 C329 H329 118.9 . . ? N311 C329 C328 122.2(5) . . ? N311 C329 Zn51 68.9(7) . 6_565 ? C328 C329 H329 118.9 . . ? C328 C329 Zn51 165.7(8) . 6_565 ? Zn51 C329 H329 51.0 6_565 . ? C327 C328 C329 117.9(6) . . ? C327 C328 H328 121.0 . . ? C329 C328 H328 121.0 . . ? C303 C304 H304 120.7 . . ? C305 C304 C303 118.6(5) . . ? C305 C304 H304 120.7 . . ? N307 C319 H319 117.9 . . ? C320 C319 N307 124.2(6) . . ? C320 C319 H319 117.9 . . ? N312 C332 H332 118.2 . . ? N312 C332 C333 123.5(5) . . ? C333 C332 H332 118.2 . . ? C321 C322 H322 120.0 . . ? C323 C322 C321 119.9(6) . . ? C323 C322 H322 120.0 . . ? N307 C323 C322 123.9(5) . . ? N307 C323 H323 118.1 . . ? C322 C323 H323 118.1 . . ? N301 C305 C304 123.3(5) . . ? N301 C305 H305 118.4 . . ? C304 C305 H305 118.4 . . ? C334 C333 H333 120.9 . . ? C332 C333 C334 118.1(6) . . ? C332 C333 H333 120.9 . . ? N312 Zn43 I405 105.2(4) . . ? N312 Zn43 I406 110.7(4) . . ? N305 Zn43 N312 100.5(4) 3_545 . ? N305 Zn43 I405 103.7(4) 3_545 . ? N305 Zn43 I406 111.1(4) 3_545 . ? I405 Zn43 I406 123.2(4) . . ? N301 Zn41 I402 100.6(3) . . ? N301 Zn41 I401 112.9(3) . . ? N311 Zn41 N301 99.3(3) 6_566 . ? N311 Zn41 I402 104.0(3) 6_566 . ? N311 Zn41 I401 109.9(3) 6_566 . ? I401 Zn41 I402 126.5(3) . . ? N301 Zn51 N311 85.1(10) . 6_566 ? N301 Zn51 C329 99.2(11) . 6_566 ? N301 Zn51 I501 128.4(14) . . ? N301 Zn51 I502 88.0(10) . . ? N311 Zn51 C329 30.3(4) 6_566 6_566 ? N311 Zn51 I502 78.2(9) 6_566 . ? C329 Zn51 I502 105.4(11) 6_566 . ? I501 Zn51 I502 126.2(13) . . ? N306 Zn42 I403 103.0(3) . . ? N306 Zn42 I404 110.0(3) . . ? N307 Zn42 N306 102.9(3) . . ? N307 Zn42 I403 107.0(3) . . ? N307 Zn42 I404 110.1(3) . . ? I403 Zn42 I404 122.1(3) . . ? 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 I306 Zn33 2.532(5) . ? I304 Zn32 2.526(6) . ? I301 Zn31 2.520(3) . ? I302 Zn31 2.536(3) . ? I303 Zn32 2.548(5) . ? I305 Zn33 2.534(6) . ? Zn33 N312 2.066(6) . ? Zn33 N305 2.059(8) 3_545 ? Zn31 N301 2.087(5) . ? Zn31 N311 2.094(5) 6_566 ? Zn32 N306 2.069(6) . ? Zn32 N307 2.065(7) . ? N303 C306 1.323(5) . ? N303 C307 1.335(5) . ? N302 C308 1.331(5) . ? N302 C306 1.348(5) . ? N304 C308 1.330(5) . ? N304 C307 1.348(6) . ? N310 C325 1.350(6) . ? N310 C326 1.316(5) . ? N309 C325 1.322(6) . ? N309 C324 1.344(6) . ? N312 C336 1.329(6) . ? N312 C332 1.318(8) . ? N312 Zn43 2.070(10) . ? N306 C314 1.330(6) . ? N306 C318 1.325(7) . ? N306 Zn42 2.105(7) . ? N308 C326 1.340(6) . ? N308 C324 1.328(6) . ? N305 C311 1.341(6) . ? N305 C312 1.335(6) . ? N305 Zn43 2.070(12) 3_455 ? N301 C301 1.322(6) . ? N301 C305 1.351(7) . ? N301 Zn41 2.062(7) . ? N301 Zn51 2.18(3) . ? N311 C330 1.308(7) . ? N311 C329 1.323(7) . ? N311 Zn41 2.055(8) 6_565 ? N311 Zn51 2.45(3) 6_565 ? N307 C319 1.352(7) . ? N307 C323 1.330(8) . ? N307 Zn42 2.053(7) . ? C308 C316 1.470(6) . ? C306 C303 1.483(5) . ? C325 C327 1.504(6) . ? C326 C334 1.485(7) . ? C327 C331 1.355(7) . ? C327 C328 1.380(7) . ? C307 C309 1.485(6) . ? C303 C302 1.359(6) . ? C303 C304 1.395(6) . ? C309 C313 1.359(6) . ? C309 C310 1.395(6) . ? C302 H302 0.9500 . ? C302 C301 1.378(6) . ? C331 H331 0.9500 . ? C331 C330 1.400(7) . ? C316 C317 1.356(6) . ? C316 C315 1.377(7) . ? C324 C321 1.477(7) . ? C334 C335 1.354(7) . ? C334 C333 1.395(7) . ? C321 C320 1.384(7) . ? C321 C322 1.383(7) . ? C301 H301 0.9500 . ? C335 H335 0.9500 . ? C335 C336 1.374(7) . ? C330 H330 0.9500 . ? C336 H336 0.9500 . ? C314 H314 0.9500 . ? C314 C315 1.371(7) . ? C313 H313 0.9500 . ? C313 C312 1.381(6) . ? C310 H310 0.9500 . ? C310 C311 1.356(7) . ? C317 H317 0.9500 . ? C317 C318 1.375(7) . ? C311 H311 0.9500 . ? C315 H315 0.9500 . ? C312 H312 0.9500 . ? C320 H320 0.9500 . ? C320 C319 1.336(8) . ? C318 H318 0.9500 . ? C329 H329 0.9500 . ? C329 C328 1.400(8) . ? C329 Zn51 2.59(3) 6_565 ? C328 H328 0.9500 . ? C304 H304 0.9500 . ? C304 C305 1.364(7) . ? C319 H319 0.9500 . ? C332 H332 0.9500 . ? C332 C333 1.369(8) . ? C322 H322 0.9500 . ? C322 C323 1.360(9) . ? C323 H323 0.9500 . ? C305 H305 0.9500 . ? C333 H333 0.9500 . ? I405 Zn43 2.526(9) . ? Zn43 I406 2.547(8) . ? I402 Zn41 2.552(8) . ? Zn41 I401 2.539(8) . ? I501 Zn51 2.40(3) . ? I502 Zn51 2.64(3) . ? Zn42 I403 2.538(6) . ? Zn42 I404 2.562(7) . ? 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 -177.0(5) . . . . ? Zn33 N312 C332 C333 174.5(7) . . . . ? Zn33 N305 C311 C310 -178.7(5) 3_455 . . . ? Zn33 N305 C312 C313 179.3(5) 3_455 . . . ? Zn31 N301 C301 C302 169.7(4) . . . . ? Zn31 N301 C305 C304 -171.9(7) . . . . ? Zn31 N311 C330 C331 173.6(4) 6_565 . . . ? Zn31 N311 C329 C328 -171.1(5) 6_565 . . . ? Zn32 N306 C314 C315 -178.7(5) . . . . ? Zn32 N306 C318 C317 -179.9(5) . . . . ? Zn32 N307 C319 C320 -174.7(5) . . . . ? Zn32 N307 C323 C322 175.7(6) . . . . ? N303 C306 C303 C302 -3.1(7) . . . . ? N303 C306 C303 C304 177.9(6) . . . . ? N303 C307 C309 C313 179.0(5) . . . . ? N303 C307 C309 C310 -0.9(7) . . . . ? N302 C308 C316 C317 170.8(5) . . . . ? N302 C308 C316 C315 -8.8(7) . . . . ? N302 C306 C303 C302 179.0(5) . . . . ? N302 C306 C303 C304 -0.1(7) . . . . ? N304 C308 C316 C317 -8.0(7) . . . . ? N304 C308 C316 C315 172.3(5) . . . . ? N304 C307 C309 C313 -1.8(7) . . . . ? N304 C307 C309 C310 178.3(5) . . . . ? N310 C325 C327 C331 11.5(6) . . . . ? N310 C325 C327 C328 -167.4(5) . . . . ? N310 C326 C334 C335 21.4(6) . . . . ? N310 C326 C334 C333 -156.0(6) . . . . ? N309 C325 C327 C331 -166.8(4) . . . . ? N309 C325 C327 C328 14.3(7) . . . . ? N309 C324 C321 C320 -22.2(7) . . . . ? N309 C324 C321 C322 159.6(5) . . . . ? N312 C332 C333 C334 3.9(13) . . . . ? N306 C314 C315 C316 -1.4(9) . . . . ? N308 C326 C334 C335 -159.9(4) . . . . ? N308 C326 C334 C333 22.7(7) . . . . ? N308 C324 C321 C320 159.4(5) . . . . ? N308 C324 C321 C322 -18.8(7) . . . . ? N311 C329 C328 C327 -5.1(10) . . . . ? C308 N302 C306 N303 -2.7(7) . . . . ? C308 N302 C306 C303 175.2(4) . . . . ? C308 N304 C307 N303 -2.0(7) . . . . ? C308 N304 C307 C309 178.9(4) . . . . ? C308 C316 C317 C318 -177.7(5) . . . . ? C308 C316 C315 C314 179.0(5) . . . . ? C306 N303 C307 N304 3.6(7) . . . . ? C306 N303 C307 C309 -177.2(4) . . . . ? C306 N302 C308 N304 4.6(7) . . . . ? C306 N302 C308 C316 -174.1(4) . . . . ? C306 C303 C302 C301 -179.5(5) . . . . ? C306 C303 C304 C305 178.3(7) . . . . ? C325 N310 C326 N308 -3.6(6) . . . . ? C325 N310 C326 C334 174.9(4) . . . . ? C325 N309 C324 N308 -3.2(6) . . . . ? C325 N309 C324 C321 178.5(4) . . . . ? C325 C327 C331 C330 -179.3(4) . . . . ? C325 C327 C328 C329 -178.4(5) . . . . ? C326 N310 C325 N309 5.7(6) . . . . ? C326 N310 C325 C327 -172.4(4) . . . . ? C326 N308 C324 N309 5.1(6) . . . . ? C326 N308 C324 C321 -176.7(4) . . . . ? C326 C334 C335 C336 -179.3(5) . . . . ? C326 C334 C333 C332 176.9(7) . . . . ? C327 C331 C330 N311 0.2(7) . . . . ? C307 N303 C306 N302 -1.2(7) . . . . ? C307 N303 C306 C303 -179.0(4) . . . . ? C307 N304 C308 N302 -2.5(7) . . . . ? C307 N304 C308 C316 176.2(4) . . . . ? C307 C309 C313 C312 -178.6(5) . . . . ? C307 C309 C310 C311 179.1(5) . . . . ? C303 C302 C301 N301 0.9(8) . . . . ? C303 C304 C305 N301 1.8(13) . . . . ? C309 C313 C312 N305 -0.2(10) . . . . ? C309 C310 C311 N305 -0.9(9) . . . . ? C302 C303 C304 C305 -0.8(11) . . . . ? C331 C327 C328 C329 2.7(9) . . . . ? C316 C317 C318 N306 -1.3(10) . . . . ? C324 N309 C325 N310 -2.6(6) . . . . ? C324 N309 C325 C327 175.5(4) . . . . ? C324 N308 C326 N310 -1.4(6) . . . . ? C324 N308 C326 C334 -179.9(4) . . . . ? C324 C321 C320 C319 -179.6(5) . . . . ? C324 C321 C322 C323 -179.9(6) . . . . ? C334 C335 C336 N312 1.3(8) . . . . ? C321 C320 C319 N307 0.6(10) . . . . ? C321 C322 C323 N307 -1.6(11) . . . . ? C301 N301 C305 C304 -1.3(12) . . . . ? C335 C334 C333 C332 -0.6(11) . . . . ? C330 N311 C329 C328 5.0(9) . . . . ? C330 N311 C329 Zn51 174.8(8) . . . 6_565 ? C336 N312 C332 C333 -4.5(11) . . . . ? C314 N306 C318 C317 -0.7(9) . . . . ? C313 C309 C310 C311 -0.8(8) . . . . ? C310 C309 C313 C312 1.3(9) . . . . ? C317 C316 C315 C314 -0.6(8) . . . . ? C311 N305 C312 C313 -1.4(9) . . . . ? C315 C316 C317 C318 1.9(8) . . . . ? C312 N305 C311 C310 2.0(9) . . . . ? C320 C321 C322 C323 1.8(9) . . . . ? C318 N306 C314 C315 2.1(9) . . . . ? C329 N311 C330 C331 -2.5(7) . . . . ? C328 C327 C331 C330 -0.4(7) . . . . ? C304 C303 C302 C301 -0.5(8) . . . . ? C319 N307 C323 C322 0.8(10) . . . . ? C332 N312 C336 C335 1.8(8) . . . . ? C322 C321 C320 C319 -1.3(9) . . . . ? C323 N307 C319 C320 -0.2(9) . . . . ? C305 N301 C301 C302 0.0(9) . . . . ? C333 C334 C335 C336 -1.9(8) . . . . ? Zn43 N312 C336 C335 179.3(5) . . . . ? Zn43 N312 C332 C333 178.2(8) . . . . ? Zn43 N305 C311 C310 -172.9(5) 3_455 . . . ? Zn43 N305 C312 C313 174.0(6) 3_455 . . . ? Zn41 N301 C301 C302 179.9(5) . . . . ? Zn41 N301 C305 C304 178.7(7) . . . . ? Zn41 N311 C330 C331 174.1(4) 6_565 . . . ? Zn41 N311 C329 C328 -172.2(6) 6_565 . . . ? Zn51 N301 C301 C302 -149.7(9) . . . . ? Zn51 N301 C305 C304 138.5(13) . . . . ? Zn51 N311 C330 C331 163(2) 6_565 . . . ? Zn51 N311 C329 C328 -169.8(10) 6_565 . . . ? Zn51 C329 C328 C327 -143(3) 6_565 . . . ? Zn42 N306 C314 C315 -179.2(5) . . . . ? Zn42 N306 C318 C317 -179.5(5) . . . . ? Zn42 N307 C319 C320 -177.2(5) . . . . ? Zn42 N307 C323 C322 177.6(6) . . . . ? 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 0.0346 -0.0282 -0.0020 1.0000 0.0000 -0.0000 -0.0346 0.0282 0.0020 0.0000 2.0000 0.9999 -0.0118 0.0178 -0.2111 -1.0000 -0.0000 1.0000 -0.0039 -0.0573 -0.0141 1.0000 0.0000 -1.0000 0.0039 0.0573 0.0141 -1.0001 -1.0000 1.0001 -0.0173 -0.0808 0.0855 0.0000 0.0000 -1.0000 0.0385 0.0291 0.0121 -0.0000 -0.0000 1.0000 -0.0385 -0.0291 -0.0121 -1.0000 0.0000 -1.0000 0.0732 0.0009 0.0101 1.0000 -0.0000 1.0000 -0.0732 -0.0009 -0.0101 1.0000 -2.0000 -0.9999 -0.0228 0.0104 0.2131 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 -0.801 -0.513 -0.551 4109.0 1043.4 ? 2 0.444 -0.080 0.194 4109.0 1043.4 ?