#------------------------------------------------------------------------------ #$Date: 2024-06-13 05:30:55 +0300 (Thu, 13 Jun 2024) $ #$Revision: 292346 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571836.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_1571836 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 2024-01-30 _audit_creation_method ; Olex2 1.5-alpha (compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869) ; _cell_angle_alpha 90 _cell_angle_beta 101.346(5) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 34.5442(16) _cell_length_b 15.0184(3) _cell_length_c 30.549(2) _cell_measurement_reflns_used 7365 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 69.4400 _cell_measurement_theta_min 2.6440 _cell_volume 15539.0(13) _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 0.995 _diffrn_measured_fraction_theta_max 0.994 _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 -158.00 -85.80 0.38 5.00 -- -103.00 -9.00 80.00 190 2 \w -61.00 -30.98 0.38 5.00 -- -103.00 61.00 120.00 79 3 \w -111.00 -35.00 0.38 5.00 -- -103.00 125.00 90.00 200 4 \w -77.00 -50.40 0.38 5.00 -- -103.00 125.00 -90.00 70 5 \w -111.00 -79.08 0.38 5.00 -- -103.00 125.00 -90.00 84 6 \w -171.00 -98.80 0.38 5.00 -- -103.00 -94.00-150.00 190 7 \w -56.00 -32.06 0.38 5.00 -- -103.00 61.00-120.00 63 8 \w -145.00-118.78 0.38 5.00 -- -103.00 -30.00 150.00 69 9 \w -64.00 -39.30 0.38 5.00 -- -103.00 61.00 90.00 65 10 \w -146.00 -94.70 0.38 5.00 -- -103.00 -30.00 0.00 135 11 \w 86.00 151.74 0.38 5.00 -- 101.75 9.00-104.00 173 12 \w 43.00 104.56 0.38 5.00 -- 101.75 -77.00-180.00 162 13 \w 31.00 71.66 0.38 5.00 -- 101.75 -61.00-150.00 107 14 \w 30.00 95.74 0.38 5.00 -- 101.75 -94.00-180.00 173 15 \w 38.00 66.12 0.38 5.00 -- 101.75 -61.00 -90.00 74 16 \w 35.00 70.72 0.38 5.00 -- 101.75 -61.00-120.00 94 17 \w 62.00 98.86 0.38 5.00 -- 101.75 -94.00 30.00 97 18 \w -119.00 -28.94 0.38 1.50 -- -46.26 -9.00 80.00 237 19 \w -10.00 16.22 0.38 1.50 -- -46.26 9.00-104.00 69 20 \w -25.00 0.08 0.38 1.50 -- 46.26 -9.00 80.00 66 21 \w 28.00 117.30 0.38 1.50 -- 46.26 9.00-104.00 235 22 \w -16.00 10.22 0.38 1.50 -- -46.26 19.00 30.00 69 23 \w -23.00 16.14 0.38 1.50 -- -46.26 19.00 60.00 103 24 \w 28.00 89.94 0.38 1.50 -- 46.26-125.00 -60.00 163 ; _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 0.0353468000 _diffrn_orient_matrix_UB_12 0.0117361000 _diffrn_orient_matrix_UB_13 0.0390944000 _diffrn_orient_matrix_UB_21 0.0284462000 _diffrn_orient_matrix_UB_22 -0.0025836000 _diffrn_orient_matrix_UB_23 -0.0329969000 _diffrn_orient_matrix_UB_31 -0.0033705000 _diffrn_orient_matrix_UB_32 0.1018398000 _diffrn_orient_matrix_UB_33 -0.0053649000 _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 0.0488 _diffrn_reflns_av_unetI/netI 0.0344 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 41 _diffrn_reflns_limit_h_min -41 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_number 51976 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.247 _diffrn_reflns_theta_min 2.609 _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 19.996 _exptl_absorpt_correction_T_max 0.397 _exptl_absorpt_correction_T_min 0.157 _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 1.353 _exptl_crystal_description block _exptl_crystal_F_000 5856 _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.07 _refine_diff_density_max 1.138 _refine_diff_density_min -1.129 _refine_diff_density_rms 0.139 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.111 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 631 _refine_ls_number_reflns 14144 _refine_ls_number_restraints 18 _refine_ls_restrained_S_all 1.116 _refine_ls_R_factor_all 0.1127 _refine_ls_R_factor_gt 0.0920 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1706P)^2^+47.6676P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2865 _refine_ls_wR_factor_ref 0.3057 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9183 _reflns_number_total 14144 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lt5068.cif _cod_data_source_block 4_10_96c _cod_database_code 1571836 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula '(Zn3 I6 N12 H24 C36) (C15 H16 O3)2 (C6 H12)2' _chemical_oxdiff_usercomment 9300-90 _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 0.335 _shelx_estimated_absorpt_t_min 0.142 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances I404-Zn42 \\sim I304-Zn32 with sigma of 0.02 I403-Zn42 \\sim I303-Zn32 with sigma of 0.02 I404-I403 \\sim I304-I303 with sigma of 0.04 I405-Zn43 \\sim I305-Zn33 with sigma of 0.02 I406-Zn43 \\sim I306-Zn33 with sigma of 0.02 Zn43-N306 \\sim Zn33-N306 with sigma of 0.02 Zn43-N00W \\sim Zn33-N00W with sigma of 0.02 I405-I406 \\sim I305-I306 with sigma of 0.04 I405-N306 \\sim I305-N306 with sigma of 0.04 I405-N00W \\sim I305-N00W with sigma of 0.04 I406-N306 \\sim I306-N306 with sigma of 0.04 I406-N00W \\sim I306-N00W with sigma of 0.04 I302-Zn31 \\sim I402-Zn41 with sigma of 0.02 I301-Zn31 \\sim I401-Zn41 with sigma of 0.02 Zn31-N301 \\sim Zn41-N301 with sigma of 0.02 I302-I301 \\sim I402-I401 with sigma of 0.04 I302-N301 \\sim I402-N301 with sigma of 0.04 I301-N301 \\sim I401-N301 with sigma of 0.04 3. Others Fixed Sof: I302(0.52174) I301(0.52174) I404(0.25489) I403(0.25489) I405(0.40494) I406(0.40494) Zn31(0.52174) Zn42(0.25489) Zn43(0.40494) I304(0.7451) Zn32(0.7451) I303(0.7451) I305(0.55389) Zn33(0.55389) I306(0.55389) I505(0.04117) I506(0.04117) Zn53(0.04117) Zn41(0.28579) I402(0.28579) I401(0.28579) I501(0.19247) I502(0.19247) Zn51(0.19247) Fixed Uiso: I505(0.08) I506(0.08) Zn53(0.08) 4.a Aromatic/amide H refined with riding coordinates: C302(H302), C301(H301), C311(H311), C336(H336), C310(H310), C330(H330), C333(H333), C335(H335), C331(H331), C332(H332), C319(H319), C329(H329), C323(H323), C322(H322), C320(H320), C328(H328), C305(H305), C317(H317), C304(H304), C313(H313), C315(H315), C312(H312), C314(H314), C318(H318) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 2023ncs7019a_rc1_a.res in C2/c 2023ncs7019a_rc1.res created by SHELXL-2016/6 at 09:53:25 on 30-Jan-2024 REM Old TITL 2023NCS7019a_RC1 in C2/c REM SHELXT solution in C2/c REM R1 0.465, Rweak 0.134, Alpha 0.106, Orientation as input REM Formula found by SHELXT: C37 N10 Zn7 I501 CELL 1.54184 34.5442 15.0184 30.5489 90 101.346 90 ZERR 8 0.0016 0.0003 0.002 0 0.005 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H I N Zn UNIT 288 192 48 96 24 SADI I404 Zn42 I304 Zn32 SADI I403 Zn42 I303 Zn32 SADI 0.04 I404 I403 I304 I303 SADI I405 Zn43 I305 Zn33 SADI I406 Zn43 I306 Zn33 SADI Zn43 N306 Zn33 N306 SADI Zn43 N00W Zn33 N00W SADI 0.04 I405 I406 I305 I306 SADI 0.04 I405 N306 I305 N306 SADI 0.04 I405 N00W I305 N00W SADI 0.04 I406 N306 I306 N306 SADI 0.04 I406 N00W I306 N00W SADI I302 Zn31 I402 Zn41 SADI I301 Zn31 I401 Zn41 SADI Zn31 N301 Zn41 N301 SADI 0.04 I302 I301 I402 I401 SADI 0.04 I302 N301 I402 N301 SADI 0.04 I301 N301 I401 N301 L.S. 10 PLAN 69 SIZE 0.07 0.11 0.16 TEMP -173 CONF FREE Zn53 C314 FREE Zn53 H314 BOND $H LIST 6 MORE -1 fmap 2 ABIN ACTA OMIT 1 3 0 REM REM REM WGHT 0.170600 47.667599 FVAR 0.07654 PART 1 I302 3 0.522839 -0.148071 0.631599 10.52174 0.09890 0.07931 = 0.20277 -0.00983 0.03829 -0.02926 I301 3 0.615357 -0.239360 0.555463 10.52174 0.10635 0.04346 = 0.11499 -0.00981 -0.01187 0.00635 I404 3 0.390540 0.742374 0.399650 10.25489 0.19445 0.04950 = 0.33854 0.01880 0.07228 -0.02787 I403 3 0.351536 0.584288 0.507922 10.25489 0.11059 0.14093 = 0.45663 -0.05642 0.12751 -0.01367 I405 3 0.731133 0.265506 0.290721 10.40494 0.13417 0.04241 = 0.15785 0.01588 0.01934 0.01802 I406 3 0.625424 0.342566 0.193543 10.40494 0.17689 0.04200 = 0.10234 -0.00826 -0.00760 -0.01294 ZN31 5 0.579345 -0.121777 0.593655 10.52174 0.09587 0.05345 = 0.06802 0.00875 -0.04278 -0.01155 ZN42 5 0.372794 0.598983 0.434353 10.25489 0.10716 0.05197 = 0.44470 -0.01688 0.11444 0.01083 ZN43 5 0.670487 0.359871 0.268862 10.40494 0.11114 0.03698 = 0.10595 0.00568 0.00615 -0.00945 PART 0 N303 4 0.520875 0.271478 0.473110 11.00000 0.08974 0.05132 = 0.10964 0.00502 -0.03465 0.00847 N302 4 0.573492 0.224476 0.439084 11.00000 0.08411 0.06183 = 0.10284 0.01273 -0.02231 -0.00107 N308 4 0.680617 0.818008 0.250719 11.00000 0.08299 0.03462 = 0.14421 -0.01036 -0.03165 0.01139 N301 4 0.564281 -0.017895 0.547740 11.00000 0.07164 0.08055 = 0.12404 0.01664 -0.00418 0.00360 N310 4 0.620752 1.049537 0.140447 11.00000 0.10612 0.04626 = 0.12749 -0.01140 -0.04540 0.01934 N309 4 0.718690 0.947053 0.274305 11.00000 0.09809 0.03278 = 0.14244 -0.00171 -0.04265 0.01493 N307 4 0.733893 0.811415 0.312019 11.00000 0.10896 0.04433 = 0.12202 0.00496 -0.02584 0.02341 N304 4 0.538185 0.356834 0.414674 11.00000 0.09234 0.05462 = 0.10450 0.00686 -0.01825 -0.00264 N311 4 0.829674 1.029628 0.398348 11.00000 0.10729 0.04781 = 0.14824 -0.02748 -0.06614 0.01987 C309 1 0.484029 0.400272 0.447128 11.00000 0.09533 0.03247 = 0.11393 -0.00082 -0.02141 -0.00419 N306 4 0.687789 0.496539 0.278154 11.00000 0.14653 0.03926 = 0.20303 -0.00499 0.02880 -0.03003 C303 1 0.551981 0.128270 0.494252 11.00000 0.10105 0.06076 = 0.08484 -0.00187 -0.03208 0.01921 C308 1 0.566382 0.297558 0.413531 11.00000 0.08251 0.04211 = 0.11505 0.00529 -0.01851 -0.01205 C326 1 0.740479 0.896199 0.306894 11.00000 0.09236 0.03905 = 0.10831 -0.00726 -0.02907 0.02312 C334 1 0.770070 0.940775 0.339073 11.00000 0.08127 0.04888 = 0.13197 0.00011 -0.02056 0.01942 C324 1 0.705732 0.774254 0.282312 11.00000 0.10078 0.02775 = 0.14255 -0.00642 -0.02915 0.01108 C327 1 0.665213 0.958216 0.210677 11.00000 0.08544 0.04248 = 0.10890 -0.00923 -0.03436 0.01712 C307 1 0.516898 0.341506 0.444723 11.00000 0.08730 0.04511 = 0.10967 0.00165 -0.02763 0.00654 C325 1 0.691306 0.905668 0.246224 11.00000 0.10193 0.02898 = 0.13620 -0.00473 -0.03130 0.01394 C302 1 0.528316 0.112384 0.523530 11.00000 0.07540 0.04973 = 0.11269 -0.00598 -0.01659 0.00128 AFIX 43 H302 2 0.507892 0.153136 0.526263 11.00000 -1.20000 AFIX 0 C301 1 0.533882 0.036686 0.549511 11.00000 0.08725 0.08542 = 0.08580 0.00909 -0.02989 -0.00517 AFIX 43 H301 2 0.516150 0.023121 0.568721 11.00000 -1.20000 AFIX 0 N00W 4 0.643365 0.341124 0.321069 11.00000 0.16199 0.04218 = 0.18102 0.00690 0.06471 -0.00243 C321 1 0.697051 0.677227 0.283109 11.00000 0.10411 0.03215 = 0.14379 0.00370 -0.02939 0.00451 C306 1 0.548709 0.213094 0.467421 11.00000 0.09711 0.04509 = 0.12979 0.00138 -0.03124 -0.00351 C316 1 0.592748 0.309569 0.380121 11.00000 0.09419 0.06573 = 0.11226 0.00133 -0.01210 -0.00743 C311 1 0.434740 0.463967 0.482480 11.00000 0.07981 0.08099 = 0.12082 0.01015 -0.01539 0.00522 AFIX 43 H311 2 0.424682 0.469435 0.509148 11.00000 -1.20000 AFIX 0 C336 1 0.807592 1.071221 0.363749 11.00000 0.10756 0.04330 = 0.17562 -0.00712 -0.04909 0.00417 AFIX 43 H336 2 0.813177 1.132067 0.359168 11.00000 -1.20000 AFIX 0 C310 1 0.465449 0.403987 0.481603 11.00000 0.09128 0.07520 = 0.12593 0.00667 -0.03839 0.02639 AFIX 43 H310 2 0.473364 0.364770 0.506132 11.00000 -1.20000 AFIX 0 C330 1 0.648974 1.088003 0.169058 11.00000 0.11388 0.04570 = 0.12475 -0.00230 -0.04363 0.00839 AFIX 43 H330 2 0.653370 1.149644 0.165036 11.00000 -1.20000 AFIX 0 C333 1 0.794694 0.897969 0.374123 11.00000 0.13906 0.03032 = 0.16091 -0.01360 -0.08394 0.01494 AFIX 43 H333 2 0.792509 0.835392 0.377480 11.00000 -1.20000 AFIX 0 C335 1 0.778003 1.032917 0.334956 11.00000 0.12118 0.02984 = 0.17047 -0.00926 -0.06352 0.00758 AFIX 43 H335 2 0.762402 1.067202 0.311895 11.00000 -1.20000 AFIX 0 C331 1 0.672563 1.046544 0.204186 11.00000 0.10443 0.04260 = 0.13310 -0.00329 -0.05498 0.00664 AFIX 43 H331 2 0.693200 1.077478 0.223347 11.00000 -1.20000 AFIX 0 C332 1 0.822406 0.945004 0.404290 11.00000 0.13691 0.06450 = 0.13443 -0.00901 -0.06348 0.02253 AFIX 43 H332 2 0.836554 0.915325 0.429980 11.00000 -1.20000 AFIX 0 C319 1 0.663736 0.546114 0.251927 11.00000 0.13501 0.04804 = 0.25429 -0.00317 -0.00703 0.00328 AFIX 43 H319 2 0.642966 0.519317 0.231081 11.00000 -1.20000 AFIX 0 C329 1 0.614397 0.965681 0.146571 11.00000 0.18138 0.05951 = 0.19760 0.00702 -0.13312 -0.00774 AFIX 43 H329 2 0.593063 0.937491 0.127142 11.00000 -1.20000 AFIX 0 C323 1 0.716675 0.529314 0.309226 11.00000 0.10821 0.06092 = 0.22243 0.00923 0.02386 0.03464 AFIX 43 H323 2 0.732231 0.490850 0.330352 11.00000 -1.20000 AFIX 0 C322 1 0.723926 0.620673 0.310516 11.00000 0.12210 0.03069 = 0.19919 0.02206 -0.04823 0.00658 AFIX 43 H322 2 0.746650 0.644358 0.329598 11.00000 -1.20000 AFIX 0 C320 1 0.667052 0.637127 0.253013 11.00000 0.11295 0.06246 = 0.16109 -0.00247 -0.01737 0.00347 AFIX 43 H320 2 0.648732 0.672543 0.233083 11.00000 -1.20000 AFIX 0 C328 1 0.637133 0.915260 0.179979 11.00000 0.17437 0.05181 = 0.16355 0.00497 -0.09877 -0.00799 AFIX 43 H328 2 0.633385 0.852768 0.181580 11.00000 -1.20000 AFIX 0 C305 1 0.587037 -0.004856 0.521134 11.00000 0.09050 0.07274 = 0.19994 0.02464 0.02673 0.02910 AFIX 43 H305 2 0.606989 -0.047265 0.519011 11.00000 -1.20000 AFIX 0 C317 1 0.582901 0.375535 0.349448 11.00000 0.10479 0.11854 = 0.21100 0.02878 0.03276 0.00363 AFIX 43 H317 2 0.560749 0.413575 0.348284 11.00000 -1.20000 AFIX 0 C304 1 0.583022 0.077676 0.492418 11.00000 0.11206 0.09412 = 0.16824 0.04194 0.02979 0.02951 AFIX 43 H304 2 0.601497 0.092337 0.474267 11.00000 -1.20000 AFIX 0 C313 1 0.469053 0.451097 0.410056 11.00000 0.20746 0.15444 = 0.18395 0.09168 0.05670 0.11367 AFIX 43 H313 2 0.480184 0.450292 0.383990 11.00000 -1.20000 AFIX 0 C315 1 0.631087 0.267262 0.387751 11.00000 0.12166 0.09959 = 0.18911 0.02099 0.04708 0.02550 AFIX 43 H315 2 0.641387 0.231446 0.412991 11.00000 -1.20000 AFIX 0 C312 1 0.434646 0.506739 0.413542 11.00000 0.19341 0.16478 = 0.14933 0.03941 -0.00713 0.12025 AFIX 43 H312 2 0.422947 0.540749 0.388152 11.00000 -1.20000 AFIX 0 C314 1 0.650552 0.285412 0.354037 11.00000 0.14990 0.17478 = 0.13163 0.03362 0.02963 0.03426 AFIX 43 H314 2 0.673690 0.250741 0.354891 11.00000 -1.20000 AFIX 0 PART 2 I304 3 0.385604 0.739261 0.414753 10.74510 0.19103 0.04902 = 0.31632 -0.01925 -0.16409 0.00297 ZN32 5 0.370856 0.593391 0.446626 10.74510 0.10765 0.06790 = 0.17681 -0.04743 -0.08688 0.03078 I303 3 0.347324 0.575722 0.520235 10.74510 0.12442 0.29706 = 0.18931 -0.15319 -0.05184 0.05832 PART 0 N305 4 0.419422 0.512410 0.448448 11.00000 0.11161 0.06760 = 0.15378 -0.00145 -0.04097 0.01962 PART 2 I305 3 0.748802 0.280243 0.316412 10.55389 0.18875 0.05811 = 0.42658 0.08133 0.16684 0.05713 ZN33 5 0.684828 0.355291 0.284073 10.55389 0.21825 0.02335 = 0.34722 -0.00941 0.14602 -0.00516 I306 3 0.646868 0.314691 0.207256 10.55389 0.38891 0.13354 = 0.36392 -0.11821 0.23138 -0.13567 PART 3 I505 3 0.759800 0.298763 0.352954 10.04117 10.08000 I506 3 0.646586 0.286904 0.239163 10.04117 10.08000 ZN53 5 0.684427 0.351599 0.311235 10.04117 10.08000 PART 0 C318 1 0.609628 0.381440 0.319007 11.00000 0.11070 0.10741 = 0.20536 0.03592 0.04421 0.00340 AFIX 43 H318 2 0.601684 0.419738 0.294109 11.00000 -1.20000 AFIX 0 PART 2 ZN41 5 0.582297 -0.120705 0.593224 10.28579 0.09644 0.03559 = 0.24528 -0.03205 0.04702 -0.01401 I402 3 0.526949 -0.157939 0.630072 10.28579 0.19780 0.09764 = 0.21998 0.06253 -0.17090 -0.06652 I401 3 0.625035 -0.228114 0.558468 10.28579 0.23397 0.04487 = 0.17284 -0.00737 -0.12140 0.03106 PART 3 I501 3 0.617985 -0.229903 0.572001 10.19247 0.31247 0.09087 = 0.33723 -0.10011 -0.07810 0.07938 I502 3 0.520066 -0.144434 0.634463 10.19247 0.20216 0.09664 = 0.02571 -0.00717 -0.01444 -0.07020 ZN51 5 0.582693 -0.118955 0.596420 10.19247 0.26678 0.03830 = 0.25850 0.03219 -0.22624 -0.01948 HKLF 4 REM 2023ncs7019a_rc1_a.res in C2/c REM R1 = 0.0920 for 9183 Fo > 4sig(Fo) and 0.1127 for all 14144 data REM 631 parameters refined using 18 restraints END WGHT 0.1707 47.5250 REM Highest difference peak 1.138, deepest hole -1.129, 1-sigma level 0.139 Q1 1 0.5031 -0.1340 0.5903 11.00000 0.05 1.14 Q2 1 0.3588 0.7032 0.4577 11.00000 0.05 0.77 Q3 1 0.7764 0.3236 0.3690 11.00000 0.05 0.76 Q4 1 0.3703 0.5662 0.4887 11.00000 0.05 0.75 Q5 1 0.5972 -0.2223 0.5942 11.00000 0.05 0.67 Q6 1 0.4916 -0.1184 0.6522 11.00000 0.05 0.66 Q7 1 0.4078 0.7071 0.3867 11.00000 0.05 0.64 Q8 1 0.3227 0.5461 0.5514 11.00000 0.05 0.63 Q9 1 0.6360 -0.2184 0.5286 11.00000 0.05 0.59 Q10 1 0.6698 0.2987 0.2504 11.00000 0.05 0.55 Q11 1 0.7749 0.2981 0.2960 11.00000 0.05 0.55 Q12 1 0.6270 0.3562 0.2292 11.00000 0.05 0.53 Q13 1 0.5395 -0.1187 0.6798 11.00000 0.05 0.50 Q14 1 0.3442 0.6370 0.4705 11.00000 0.05 0.50 Q15 1 0.4584 0.5374 0.4435 11.00000 0.05 0.49 Q16 1 0.6828 0.2808 0.2578 11.00000 0.05 0.49 Q17 1 0.3947 0.5965 0.4205 11.00000 0.05 0.49 Q18 1 0.5560 -0.1000 0.6142 11.00000 0.05 0.48 Q19 1 0.5946 0.3513 0.2097 11.00000 0.05 0.48 Q20 1 0.6524 -0.2013 0.5610 11.00000 0.05 0.46 Q21 1 0.7153 0.2848 0.3229 11.00000 0.05 0.45 Q22 1 0.7698 0.8347 0.3799 11.00000 0.05 0.44 Q23 1 0.5368 -0.1779 0.5941 11.00000 0.05 0.44 Q24 1 0.6024 0.2952 0.4114 11.00000 0.05 0.42 Q25 1 0.6442 -0.2159 0.5994 11.00000 0.05 0.42 Q26 1 0.5915 0.2248 0.4704 11.00000 0.05 0.41 Q27 1 0.6362 0.2808 0.2248 11.00000 0.05 0.39 Q28 1 0.7211 0.3574 0.3490 11.00000 0.05 0.38 Q29 1 0.4087 0.4553 0.5183 11.00000 0.05 0.37 Q30 1 0.7353 0.3001 0.3647 11.00000 0.05 0.37 Q31 1 0.7067 0.3981 0.2580 11.00000 0.05 0.37 Q32 1 0.6989 0.3826 0.2518 11.00000 0.05 0.36 Q33 1 0.4056 0.7484 0.4442 11.00000 0.05 0.36 Q34 1 0.5848 -0.1813 0.5407 11.00000 0.05 0.35 Q35 1 0.6446 0.3650 0.2911 11.00000 0.05 0.35 Q36 1 0.5997 -0.0873 0.5603 11.00000 0.05 0.35 Q37 1 0.6855 0.2966 0.2201 11.00000 0.05 0.35 Q38 1 0.5815 1.0536 0.1483 11.00000 0.05 0.34 Q39 1 0.5011 -0.1806 0.6676 11.00000 0.05 0.34 Q40 1 0.7566 0.8400 0.3487 11.00000 0.05 0.33 Q41 1 0.5416 -0.2409 0.6335 11.00000 0.05 0.33 Q42 1 0.6826 0.3399 0.1781 11.00000 0.05 0.33 Q43 1 0.6362 0.6076 0.1768 11.00000 0.05 0.33 Q44 1 0.6847 1.2177 0.1735 11.00000 0.05 0.33 Q45 1 0.6721 0.2819 0.1894 11.00000 0.05 0.33 Q46 1 0.7862 0.8985 0.3439 11.00000 0.05 0.32 Q47 1 0.6070 -0.1163 0.5775 11.00000 0.05 0.32 Q48 1 0.5875 -0.1587 0.5123 11.00000 0.05 0.32 Q49 1 0.4838 0.4815 0.4394 11.00000 0.05 0.32 Q50 1 0.4762 0.1552 0.4701 11.00000 0.05 0.32 Q51 1 0.4121 0.4525 0.3402 11.00000 0.05 0.31 Q52 1 0.6077 1.0564 0.1830 11.00000 0.05 0.31 Q53 1 0.6535 0.3646 0.1634 11.00000 0.05 0.31 Q54 1 0.7198 0.3834 0.2966 11.00000 0.05 0.31 Q55 1 0.7683 0.8784 0.4058 11.00000 0.05 0.31 Q56 1 0.5987 -0.1329 0.6408 11.00000 0.05 0.31 Q57 1 0.4442 0.5217 0.5345 11.00000 0.05 0.31 Q58 1 0.7068 1.0068 0.1763 11.00000 0.05 0.31 Q59 1 0.6686 1.2260 0.1348 11.00000 0.05 0.30 Q60 1 0.3141 0.4802 0.4825 11.00000 0.05 0.30 Q61 1 0.3460 0.5642 0.4811 11.00000 0.05 0.30 Q62 1 0.6809 1.0789 0.2440 11.00000 0.05 0.29 Q63 1 0.4062 0.5179 0.3950 11.00000 0.05 0.29 Q64 1 0.5999 -0.0641 0.4828 11.00000 0.05 0.29 Q65 1 0.5597 -0.1773 0.5195 11.00000 0.05 0.29 Q66 1 0.7020 0.5416 0.2462 11.00000 0.05 0.29 Q67 1 0.4197 0.4909 0.3591 11.00000 0.05 0.29 Q68 1 0.6144 0.2646 0.2985 11.00000 0.05 0.29 Q69 1 0.7163 0.1569 0.2898 11.00000 0.05 0.28 ; _shelx_res_checksum 44399 _shelx_hkl_file ; 0 0 2 10.42 0.89 0 0 -2 14.02 0.77 0 0 3 0.16 1.21 0 0 -3 0.39 0.96 0 0 4 194.40 5.39 0 0 -4 192.91 5.19 0 0 4 189.52 5.25 0 0 5 1.23 2.00 0 0 5 2.65 1.81 0 0 -5 0.95 1.56 0 0 -6 734.69 18.93 0 0 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8 -1 9.47 5.13 0 8 2 313.42 10.57 0 8 3 452.76 13.88 0 8 4 172.04 7.78 0 8 5 1107.02 29.58 0 8 -5 1069.59 29.48 0 8 6 928.91 25.76 0 8 -6 943.99 25.77 0 8 -7 86.32 6.06 0 8 7 98.57 6.20 0 8 8 119.28 6.67 0 8 9 438.72 14.00 0 8 9 464.36 12.40 0 8 10 36.65 5.43 0 8 10 55.60 2.17 0 8 11 177.08 5.59 0 8 11 167.53 7.92 0 8 12 17.26 2.12 0 8 12 20.29 4.80 0 8 12 19.48 1.65 0 8 -12 17.42 1.72 0 8 -12 14.57 1.97 0 8 13 15.88 2.25 0 8 13 10.27 4.67 0 8 13 13.46 3.00 0 8 -13 22.20 2.19 0 8 13 17.85 2.64 0 8 -13 12.30 1.88 0 8 14 46.07 2.68 0 8 14 42.12 2.93 0 8 -14 40.79 2.64 0 8 14 44.97 3.25 0 8 15 69.59 3.25 0 8 15 80.18 3.50 0 8 15 78.19 3.74 0 8 -15 64.21 3.37 0 8 16 2.46 2.44 0 8 16 0.35 2.93 0 8 16 0.12 2.71 0 8 17 53.51 3.06 0 8 17 50.92 3.20 0 8 17 55.64 3.40 0 8 18 14.16 2.55 0 8 18 13.08 2.84 0 8 19 4.31 2.45 0 8 19 6.09 2.65 0 8 20 13.78 2.52 0 8 20 10.91 2.61 0 8 21 7.97 2.44 0 8 21 4.10 2.44 0 8 -22 24.20 2.69 0 8 22 29.43 2.67 0 8 22 27.12 2.64 0 8 23 5.40 2.42 0 8 -23 2.80 2.29 0 8 23 3.05 2.37 0 8 24 -0.78 2.36 0 8 -24 -1.67 2.14 0 8 24 0.37 2.28 0 8 25 13.52 2.35 0 8 -25 11.06 2.11 0 8 25 9.99 2.29 0 8 -25 10.26 2.00 0 8 26 9.16 2.12 0 8 -26 6.04 1.87 0 8 26 7.60 2.08 0 8 -26 7.20 1.80 0 8 27 2.34 1.98 0 8 -27 -0.09 1.66 0 8 27 2.47 1.83 0 8 -27 1.12 1.62 0 8 -28 1.00 1.54 0 8 28 0.82 1.88 0 8 -28 1.48 1.52 0 8 29 4.99 1.77 0 8 -29 2.42 1.39 0 8 -29 1.70 1.35 0 8 -30 -0.16 1.24 0 8 30 -2.12 1.60 0 8 -30 -1.58 1.21 0 10 0 770.31 23.83 0 10 0 832.44 21.24 0 10 -1 35.10 1.54 0 10 1 33.39 1.52 0 10 -1 34.10 6.66 0 10 1 30.94 6.67 0 10 -1 32.97 1.78 0 10 1 31.74 1.82 0 10 2 79.56 3.01 0 10 2 81.29 2.61 0 10 -2 81.50 2.61 0 10 2 90.37 7.51 0 10 -2 90.87 2.91 0 10 2 87.88 2.83 0 10 2 86.84 2.70 0 10 -2 92.56 2.79 0 10 3 874.54 23.93 0 10 -3 909.94 23.83 0 10 3 969.91 26.66 0 10 3 934.85 23.86 0 10 3 963.11 24.12 0 10 3 932.39 23.90 0 10 3 921.27 24.05 0 10 -3 953.20 23.85 0 10 -3 963.18 23.93 0 10 4 118.60 3.93 0 10 -4 131.07 3.63 0 10 4 125.65 8.20 0 10 -4 132.70 3.89 0 10 -4 120.83 3.70 0 10 4 114.36 3.81 0 10 4 141.20 4.51 0 10 4 129.99 3.72 0 10 4 138.55 4.46 0 10 5 163.59 4.82 0 10 -5 169.11 4.52 0 10 5 167.04 8.76 0 10 -5 159.89 8.45 0 10 5 159.67 4.69 0 10 5 162.33 5.24 0 10 5 160.20 4.58 0 10 -5 166.49 4.58 0 10 -5 157.13 4.71 0 10 5 160.01 5.16 0 10 6 75.07 2.86 0 10 -6 76.18 2.35 0 10 6 77.98 7.25 0 10 6 70.78 3.50 0 10 6 69.36 2.64 0 10 -6 67.72 2.67 0 10 6 71.79 3.38 0 10 6 68.33 2.44 0 10 -6 69.26 2.48 0 10 -7 15.05 1.33 0 10 -7 22.70 1.89 0 10 7 18.64 1.56 0 10 7 23.03 2.94 0 10 -7 20.10 1.63 0 10 7 27.33 2.82 0 10 -8 10.03 1.31 0 10 8 6.06 6.24 0 10 -8 8.43 1.83 0 10 -8 7.02 1.59 0 10 8 10.68 2.93 0 10 8 13.28 2.80 0 10 8 10.38 1.51 0 10 -9 91.85 2.93 0 10 9 103.02 7.47 0 10 9 90.06 3.01 0 10 -9 79.76 3.27 0 10 9 91.31 4.05 0 10 -9 93.29 3.05 0 10 9 102.38 3.89 0 10 -10 31.12 1.85 0 10 10 30.99 6.51 0 10 -10 31.93 2.04 0 10 10 35.00 2.01 0 10 10 41.26 3.35 0 10 11 44.29 6.37 0 10 11 48.71 3.22 0 10 11 42.34 2.14 0 10 11 38.84 3.38 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7 46.64 3.65 0 12 -7 45.50 2.66 0 12 8 59.62 3.13 0 12 -8 51.29 2.18 0 12 8 49.99 8.01 0 12 8 42.45 2.24 0 12 -8 43.03 2.75 0 12 8 48.88 3.72 0 12 -8 48.55 2.36 0 12 -9 118.99 3.78 0 12 9 113.29 3.84 0 12 -9 124.53 3.90 0 12 -9 125.24 4.31 0 12 9 132.91 4.93 0 12 -10 3.76 2.00 0 12 10 9.56 3.41 0 12 -10 13.70 2.58 0 12 11 93.98 4.42 0 12 -11 91.48 3.37 0 12 -11 89.15 3.87 0 12 -12 47.76 2.53 0 12 12 39.12 3.58 0 12 -13 19.78 2.21 0 12 13 12.26 3.19 0 12 14 4.37 3.17 0 12 -14 4.56 2.14 0 12 14 3.04 3.01 0 12 15 6.60 3.19 0 12 -15 8.68 2.18 0 12 16 36.53 3.52 0 12 -16 37.02 2.53 0 12 17 26.08 3.38 0 12 -17 23.44 2.41 0 12 18 -2.17 3.17 0 12 -18 -1.03 2.19 0 12 19 0.47 3.03 0 12 19 2.09 2.54 0 12 -19 0.55 2.12 0 12 20 1.33 2.85 0 12 20 3.56 2.34 0 12 -20 1.56 1.99 0 12 21 1.84 2.75 0 12 -21 0.40 1.86 0 12 21 -0.40 2.18 0 12 22 5.09 2.65 0 12 22 1.60 1.99 0 12 -22 5.88 1.71 0 12 23 1.93 2.43 0 12 24 0.66 2.17 0 12 25 9.82 2.00 0 14 0 11.18 1.57 0 14 0 11.38 2.27 0 14 0 9.85 1.99 0 14 1 7.44 1.55 0 14 -1 7.16 1.53 0 14 1 10.56 2.29 0 14 -1 9.50 2.31 0 14 1 8.45 2.01 0 14 -1 6.21 2.01 0 14 2 68.09 2.62 0 14 -2 67.87 2.63 0 14 -2 67.43 2.94 0 14 -2 73.98 3.30 0 14 3 255.71 7.06 0 14 -3 251.51 7.02 0 14 -3 255.09 7.17 0 14 -3 254.63 7.42 0 14 3 272.18 7.34 0 14 4 19.28 1.90 0 14 -4 22.28 1.83 0 14 4 38.54 2.56 0 14 -4 27.31 2.25 0 14 -4 33.93 2.81 0 14 4 31.89 1.91 0 14 -5 58.06 2.34 0 14 5 55.45 2.35 0 14 -5 52.15 3.13 0 14 -5 58.08 2.63 0 14 5 46.94 2.28 0 14 5 56.91 2.81 0 14 6 59.82 2.57 0 14 -6 64.74 2.57 0 14 -6 70.41 3.38 0 14 6 70.78 2.98 0 14 -6 64.97 2.80 0 14 -7 5.46 1.69 0 14 7 3.06 1.69 0 14 7 6.96 2.09 0 14 -7 5.52 1.99 0 14 -7 8.00 2.61 0 14 -8 12.33 2.71 0 14 -8 12.48 2.02 0 14 8 10.92 2.03 0 14 -9 32.23 3.04 0 14 -9 38.57 2.34 0 14 -10 14.66 3.01 0 14 -10 12.35 2.14 0 14 -11 131.99 4.29 0 14 -11 135.20 5.07 0 14 12 0.39 1.53 0 14 -12 4.86 2.05 0 14 13 25.77 1.80 0 14 -13 26.69 2.18 0 14 14 0.68 1.52 0 14 -14 1.57 1.90 0 14 15 3.55 1.57 0 14 -15 5.85 1.89 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3.42 1.46 -4 10 27 2.13 1.27 -4 10 27 4.30 1.94 -4 10 27 3.06 1.71 4 10 -26 2.36 1.13 4 10 -26 4.92 1.64 -4 10 26 5.30 1.88 4 10 -25 -0.05 1.78 -4 10 25 1.21 2.23 4 10 -25 0.98 1.32 -4 10 25 -2.81 1.97 -4 10 24 10.23 2.42 4 10 -24 3.53 1.57 4 10 -24 5.99 2.06 4 10 -24 6.97 1.67 -4 10 24 7.80 2.15 4 10 -23 -1.87 2.24 4 10 -23 -2.85 1.73 -4 10 23 -0.62 2.51 -4 10 23 0.36 2.25 4 10 -23 0.43 1.77 4 10 -22 1.20 2.38 -4 10 22 0.31 2.61 -4 10 22 0.72 2.39 4 10 -22 1.02 1.92 4 10 -21 26.88 2.80 -4 10 21 32.45 2.95 4 10 -21 27.04 2.31 -4 10 21 22.17 2.81 4 10 -20 9.41 2.73 -4 10 20 20.47 2.93 4 10 -20 13.21 2.24 -4 10 20 17.32 2.92 -4 10 19 3.34 2.68 4 10 -19 0.90 2.53 -4 10 19 -1.26 2.77 4 10 -19 2.68 2.02 -4 10 19 3.00 2.71 -4 10 18 14.21 2.80 4 10 -18 13.39 2.65 4 10 -18 9.65 2.30 4 10 -18 14.34 2.12 -4 10 18 10.56 2.98 -4 10 18 11.34 2.87 4 10 -17 -5.30 2.64 -4 10 17 -1.00 2.78 4 10 -17 3.10 3.02 4 10 -17 -2.08 2.04 -4 10 17 2.96 2.89 4 10 -16 0.89 2.12 -4 10 16 9.28 2.67 4 10 -16 1.23 2.50 4 10 -16 2.34 1.92 4 10 -16 4.82 2.78 -4 10 16 4.48 2.82 -4 10 15 11.87 2.65 4 10 -15 4.60 2.40 4 10 -15 6.23 2.04 4 10 -15 9.27 1.93 4 10 -15 12.72 2.70 -4 10 14 36.20 2.82 -4 10 14 37.15 2.17 4 10 -14 28.92 2.56 4 10 -14 25.65 2.22 -4 10 14 34.22 6.33 -4 10 14 35.39 2.12 4 10 -14 36.11 2.76 4 10 -14 36.01 2.12 4 10 -13 8.84 1.88 -4 10 13 11.07 1.76 -4 10 13 12.22 2.52 4 10 -13 8.59 2.20 -4 10 13 6.88 6.17 -4 10 13 9.12 3.31 4 10 -13 13.37 2.40 -4 10 13 13.36 1.78 4 10 -13 10.42 1.76 -4 10 12 172.51 5.44 4 10 -12 164.38 5.23 -4 10 12 167.95 5.05 4 10 -12 147.48 5.04 -4 10 12 143.24 8.92 4 10 -12 203.58 5.39 -4 10 12 174.82 6.08 4 10 -12 174.17 4.98 -4 10 12 185.76 5.03 -4 10 11 143.48 4.43 4 10 -11 128.82 4.19 4 10 -11 116.58 3.98 -4 10 11 139.68 3.99 -4 10 11 102.38 8.34 -4 10 11 116.37 5.19 4 10 -11 131.29 3.91 -4 10 11 127.16 3.96 4 10 -11 135.09 4.27 -4 10 11 120.47 4.67 -4 10 10 9.20 1.43 4 10 -10 5.33 1.92 -4 10 10 10.20 2.28 4 10 -10 4.66 1.58 4 10 -10 7.79 1.45 -4 10 10 6.00 6.40 -4 10 10 9.15 1.57 -4 10 10 10.09 2.73 -4 10 10 8.06 3.34 4 10 -10 4.17 1.57 4 10 -10 9.21 1.97 -4 10 9 436.85 10.80 -4 10 9 418.21 10.57 4 10 -9 417.44 10.57 4 10 -9 402.19 10.63 4 10 -9 385.66 10.55 -4 10 9 371.55 14.05 -4 10 9 395.79 11.23 4 10 -9 409.39 10.50 -4 10 9 381.14 10.67 -4 10 9 372.22 10.89 -4 10 9 385.90 10.57 -4 10 8 86.61 2.46 4 10 -8 68.13 2.68 4 10 -8 78.08 2.41 4 10 -8 65.44 2.47 -4 10 8 37.24 7.27 -4 10 8 63.92 2.83 -4 10 8 57.99 3.39 -4 10 8 68.34 2.52 4 10 -8 69.89 2.44 -4 10 8 68.59 2.77 -4 10 8 57.70 3.88 -4 10 7 95.83 2.82 4 10 -7 95.88 2.86 -4 10 7 86.51 3.05 4 10 -7 89.01 3.06 4 10 -7 92.04 2.79 -4 10 7 80.22 7.66 -4 10 7 81.92 3.10 -4 10 7 86.61 2.91 -4 10 7 89.23 4.13 -4 10 7 87.42 3.13 -4 10 7 82.26 3.66 4 10 -6 35.04 2.11 4 10 -6 41.36 1.65 -4 10 6 43.34 1.67 4 10 -6 37.88 2.04 4 10 -6 40.63 1.74 -4 10 6 38.23 2.00 -4 10 6 26.91 7.01 -4 10 6 32.73 3.25 4 10 -6 35.18 1.74 -4 10 6 34.74 2.15 -4 10 6 32.77 2.07 -4 10 6 31.86 2.80 -4 10 6 35.81 1.82 4 10 -5 10.08 1.72 4 10 -5 10.01 1.28 4 10 -5 4.71 1.65 -4 10 5 6.87 1.15 -4 10 5 2.07 1.71 4 10 -5 7.39 1.14 -4 10 5 15.81 6.89 -4 10 5 15.03 2.51 -4 10 5 9.88 2.89 -4 10 5 9.07 1.39 -4 10 5 10.77 1.78 -4 10 5 5.26 1.67 4 10 -4 10.29 1.70 -4 10 4 8.02 1.56 -4 10 4 11.31 1.16 4 10 -4 11.08 1.15 4 10 -4 9.29 1.59 4 10 -4 8.05 1.29 -4 10 4 17.25 6.91 -4 10 4 14.02 1.84 -4 10 4 11.29 1.39 -4 10 4 11.78 2.83 -4 10 4 18.72 2.58 4 10 -4 13.38 1.39 -4 10 4 10.59 1.65 4 10 -3 241.54 6.93 4 10 -3 235.83 6.77 -4 10 3 226.45 6.75 -4 10 3 249.78 6.66 4 10 -3 259.79 6.67 -4 10 3 252.89 10.85 -4 10 3 255.51 6.82 4 10 -3 271.84 6.71 -4 10 3 262.14 7.12 -4 10 3 244.98 6.78 -4 10 3 252.89 6.74 -4 10 3 242.75 6.75 -4 10 3 274.53 7.28 4 10 -2 119.82 3.93 4 10 -2 116.01 3.56 -4 10 2 117.78 3.57 -4 10 2 123.26 3.76 4 10 -2 116.47 3.75 -4 10 2 120.10 8.33 4 10 -2 119.54 3.67 -4 10 2 115.65 3.66 -4 10 2 111.91 3.78 -4 10 2 113.36 3.73 4 10 -1 666.04 17.62 -4 10 1 690.75 17.47 4 10 -1 671.22 17.46 -4 10 1 658.13 20.50 -4 10 1 652.03 17.47 -4 10 1 657.99 17.48 4 10 -1 706.12 17.43 -4 10 1 686.83 17.44 4 10 0 92.26 3.01 -4 10 0 87.60 3.05 4 10 0 106.15 3.14 4 10 0 89.28 3.19 -4 10 0 96.84 3.05 -4 10 0 86.33 3.02 -4 10 0 94.09 2.89 4 10 0 98.27 2.97 4 10 1 203.08 5.36 4 10 1 183.87 5.45 -4 10 -1 201.63 5.36 -4 10 -1 186.13 5.49 4 10 1 188.03 5.65 -4 10 -1 201.12 5.39 4 10 1 193.27 5.54 4 10 1 215.14 5.47 -4 10 -1 192.73 5.50 -4 10 -1 208.36 5.49 4 10 2 139.47 3.70 -4 10 -2 143.26 3.73 -4 10 -2 131.92 3.90 4 10 2 129.36 3.83 -4 10 -2 127.04 3.74 4 10 2 129.94 3.97 4 10 2 129.77 3.85 4 10 2 121.27 4.41 -4 10 -2 116.43 3.89 -4 10 -2 126.56 3.85 4 10 3 37.21 2.23 -4 10 -3 49.13 1.86 4 10 3 47.41 2.03 -4 10 -3 42.92 1.76 -4 10 -3 46.33 2.13 4 10 3 39.42 1.74 -4 10 -3 62.71 6.81 -4 10 -3 55.15 2.16 -4 10 -3 51.93 2.06 4 10 3 52.76 2.08 4 10 3 61.98 3.02 -4 10 -4 83.15 2.60 4 10 4 61.53 2.88 -4 10 -4 79.67 2.85 -4 10 -4 73.41 2.53 4 10 4 65.17 2.50 4 10 4 82.87 2.74 -4 10 -4 104.86 7.43 4 10 4 112.81 3.71 -4 10 -4 91.01 2.77 -4 10 -4 97.00 2.92 -4 10 -5 608.62 16.16 4 10 5 628.11 16.32 4 10 5 644.86 16.18 -4 10 -5 618.51 16.25 4 10 5 595.94 16.19 -4 10 -5 656.83 16.18 -4 10 -5 662.93 19.09 4 10 5 629.20 16.54 -4 10 -5 653.87 16.23 -4 10 -5 597.64 16.29 -4 10 -6 6.83 1.35 -4 10 -6 5.59 1.86 4 10 6 8.80 1.25 -4 10 -6 11.39 1.28 4 10 6 8.42 1.99 -4 10 -6 8.67 5.96 4 10 6 10.38 2.82 4 10 6 9.25 1.49 -4 10 -6 9.84 1.88 -4 10 -6 8.61 1.66 4 10 7 26.68 2.22 -4 10 -7 27.45 1.59 4 10 7 24.84 1.50 -4 10 -7 28.02 1.53 -4 10 -7 23.14 1.94 -4 10 -7 33.09 5.87 -4 10 -7 28.31 1.88 -4 10 -7 30.24 2.11 4 10 7 29.57 3.02 4 10 8 342.26 8.96 -4 10 -8 313.09 8.68 -4 10 -8 355.28 8.72 -4 10 -8 315.69 8.81 4 10 8 330.85 8.68 -4 10 -8 305.79 11.51 -4 10 -8 333.35 8.78 -4 10 -8 306.80 8.89 4 10 8 312.89 9.22 4 10 9 203.04 5.88 -4 10 -9 225.68 5.92 -4 10 -9 207.66 6.09 4 10 9 207.42 6.26 4 10 9 222.78 6.64 -4 10 -9 219.68 6.04 -4 10 -9 209.23 6.22 -4 10 -10 171.08 5.12 4 10 10 160.69 4.84 4 10 10 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1.50 4 12 -10 4.79 1.51 -4 12 10 16.43 7.51 -4 12 10 11.03 3.28 -4 12 10 13.86 2.94 4 12 -10 4.87 1.69 -4 12 10 6.65 1.75 4 12 -9 235.96 6.29 -4 12 9 243.30 6.22 4 12 -9 194.72 6.15 4 12 -9 222.79 6.39 -4 12 9 205.34 11.50 -4 12 9 225.05 7.11 4 12 -9 229.86 6.24 -4 12 9 228.92 6.87 -4 12 9 217.14 6.28 4 12 -8 175.22 5.49 4 12 -8 198.50 5.37 -4 12 8 211.22 5.31 -4 12 8 161.40 10.92 -4 12 8 158.19 6.29 4 12 -8 192.76 5.37 -4 12 8 174.18 5.39 -4 12 8 169.60 6.05 4 12 -7 128.61 3.98 4 12 -7 119.07 4.19 -4 12 7 136.04 3.93 -4 12 7 144.09 10.23 -4 12 7 130.07 5.16 -4 12 7 136.86 4.88 4 12 -7 141.64 4.07 -4 12 7 135.03 4.09 4 12 -6 2.54 1.37 4 12 -6 -2.90 2.10 -4 12 6 0.73 1.38 -4 12 6 6.63 8.34 -4 12 6 4.85 3.04 -4 12 6 1.90 1.68 -4 12 6 1.89 2.10 -4 12 6 1.18 3.31 4 12 -6 0.82 2.11 4 12 -6 2.19 1.72 -4 12 5 -0.57 1.92 4 12 -5 0.14 1.93 -4 12 5 4.89 1.33 4 12 -5 3.72 1.34 -4 12 5 7.42 8.41 -4 12 5 4.20 1.62 4 12 -5 3.92 2.01 -4 12 5 3.58 2.04 -4 12 5 3.32 1.79 -4 12 5 4.69 2.88 -4 12 5 1.19 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173.82 5.44 8 12 -6 154.62 5.08 8 12 -6 158.58 4.91 -8 12 6 167.77 12.01 -8 12 6 191.07 5.96 -8 12 6 195.88 5.23 -8 12 6 203.02 5.80 -8 12 6 173.12 5.13 8 12 -5 37.09 2.54 8 12 -5 29.63 2.19 8 12 -5 35.44 1.80 -8 12 5 33.83 2.31 -8 12 5 39.00 9.61 -8 12 5 34.31 3.21 -8 12 5 56.71 2.52 -8 12 5 61.55 3.37 -8 12 5 36.57 2.20 -8 12 4 11.20 1.82 8 12 -4 14.44 2.20 -8 12 4 14.24 1.96 -8 12 4 12.49 1.52 8 12 -4 12.03 1.42 8 12 -4 9.94 1.85 -8 12 4 12.71 9.21 -8 12 4 32.63 2.19 -8 12 4 29.67 3.01 8 12 -3 132.86 4.33 -8 12 3 135.64 3.88 8 12 -3 138.65 3.82 -8 12 3 126.32 4.03 8 12 -3 125.68 3.98 -8 12 3 123.81 4.62 -8 12 3 121.98 4.09 -8 12 3 127.57 4.04 8 12 -2 47.79 2.35 -8 12 2 58.27 2.18 -8 12 2 51.85 2.46 8 12 -2 60.87 2.12 8 12 -2 56.41 2.74 -8 12 2 52.90 2.42 -8 12 2 59.00 2.61 -8 12 2 51.20 2.70 -8 12 2 49.67 3.20 -8 12 1 -2.64 1.97 8 12 -1 2.84 1.75 8 12 -1 1.40 1.36 -8 12 1 2.30 1.36 -8 12 1 2.67 1.74 -8 12 1 1.12 2.14 -8 12 0 256.07 6.38 -8 12 0 235.42 6.48 8 12 0 272.92 6.36 8 12 0 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9 -5 45.73 1.79 11 9 5 46.99 1.71 -11 9 -5 43.68 2.14 -11 9 -5 50.12 5.92 11 9 5 50.25 5.46 -11 9 -5 48.77 2.28 -11 9 -6 284.58 7.89 11 9 6 299.65 8.00 -11 9 -6 285.28 7.80 11 9 6 275.90 7.64 -11 9 -6 294.93 7.71 -11 9 -6 299.36 10.54 11 9 6 321.78 10.84 -11 9 -6 306.88 7.92 -11 9 -7 99.11 3.28 11 9 7 100.73 3.62 -11 9 -7 97.34 3.04 11 9 7 92.72 2.93 -11 9 -7 100.00 3.27 -11 9 -7 102.23 6.46 11 9 7 99.98 6.73 -11 9 -7 104.67 3.44 -11 9 -8 2.30 1.57 -11 9 -8 2.30 1.77 11 9 8 1.90 1.14 11 9 8 2.90 2.31 -11 9 -8 3.40 4.92 11 9 8 5.33 5.31 -11 9 -8 2.58 1.95 -11 9 -9 11.65 1.67 -11 9 -9 10.91 1.94 11 9 9 11.43 2.53 11 9 9 10.53 1.29 -11 9 -9 10.25 4.83 11 9 9 4.93 5.52 -11 9 -9 10.84 2.12 -11 9 -10 3.52 2.04 11 9 10 1.93 2.73 11 9 10 2.47 1.34 -11 9 -10 7.22 4.76 11 9 10 5.10 5.79 -11 9 -10 3.32 2.25 11 9 11 302.32 8.70 11 9 11 307.74 7.96 -11 9 -11 292.86 8.15 11 9 11 278.15 11.78 -11 9 -11 289.08 8.33 -11 9 -12 7.80 2.24 11 9 12 3.23 3.15 11 9 12 7.53 6.43 -11 9 -12 6.54 2.68 -11 9 -13 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15.018441 30.548895 90.0000 101.3464 90.0000 ZERR 8.00 0.001642 0.000320 0.002004 0.0000 0.0050 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H N O Zn I UNIT 624.00 640.00 96.00 48.00 24.00 48.00 REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0 TEMP -173 SIZE 0.07 0.11 0.16 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 80910 _shelx_fab_file ; -41 1 2 -3.3350 0.1799 -41 1 3 -3.7960 -1.3371 -41 1 4 -5.3534 -0.4626 -41 1 5 -11.7381 -0.8405 -41 1 6 -8.3835 0.7955 -41 1 7 -7.4265 -0.4480 -41 1 8 -5.1724 0.4347 -41 1 9 1.2621 -0.3754 -41 1 10 2.4763 0.5389 -41 1 11 -1.5957 0.5889 -41 1 12 -2.1424 0.3254 -41 1 13 -1.8277 -0.1677 -41 3 6 -3.4981 -0.8278 -41 3 7 1.3685 -0.3666 -41 3 8 3.0019 0.3126 -40 0 2 3.6991 1.1753 -40 0 4 10.7994 -0.7906 -40 0 6 3.3031 -1.6966 -40 0 8 -8.2063 -2.0895 -40 0 10 -5.1566 -0.3596 -40 0 12 2.5638 -0.5734 -40 0 14 -1.7254 -2.3101 -40 0 16 -0.4732 0.0721 -40 2 1 -2.5573 0.0546 -40 2 2 0.7862 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7 8.0218 -0.7236 34 10 0 -0.2409 1.0456 35 1 0 3.1714 0.7743 35 1 1 14.2495 0.4096 35 1 2 0.0107 0.8430 35 1 3 0.4957 0.2097 35 1 4 -2.9562 0.1344 35 1 5 -1.1175 -0.7174 35 1 6 0.4332 -0.0166 35 1 7 -3.5359 1.1143 35 1 8 0.7886 0.5096 35 1 9 3.8468 0.9777 35 1 10 0.7568 -0.7765 35 1 11 -5.9569 0.7179 35 1 12 3.6375 -0.3263 35 1 13 -0.9604 1.3641 35 3 0 3.5692 -0.1963 35 3 1 4.7582 -0.6525 35 3 2 0.3310 0.3150 35 3 3 1.1475 -0.8684 35 3 4 5.9608 -0.5103 35 3 5 0.1388 -0.3090 35 3 6 3.3232 -0.0214 35 3 7 -2.3720 -0.3450 35 3 8 1.5660 0.0723 35 3 9 3.2637 0.0609 35 3 10 -0.2056 0.2649 35 3 11 -3.2469 0.8997 35 3 12 -0.3619 -0.1368 35 5 0 -0.4687 0.1187 35 5 1 3.1982 0.5116 35 5 2 1.4705 -0.1375 35 5 3 -7.4316 -0.1713 35 5 4 -3.4833 0.0914 35 5 5 0.8952 0.0213 35 5 6 1.0400 -0.3545 35 5 7 0.0877 -0.2488 35 5 8 2.1848 0.2926 35 5 9 -2.0339 0.0603 35 5 10 0.2076 -0.1229 35 7 0 0.0298 -0.3373 35 7 1 -6.1538 0.0560 35 7 2 5.4928 0.0965 35 7 3 -2.4806 0.1350 35 7 4 2.8529 -0.0146 35 7 5 2.4151 -0.0417 35 7 6 -2.2694 -0.4839 35 7 7 0.4235 0.3437 35 9 0 3.3843 -0.5461 35 9 1 6.1288 0.5915 36 0 0 4.8093 0.3840 36 0 2 1.0028 0.2048 36 0 4 6.2059 2.4082 36 0 6 6.9797 2.8125 36 0 8 -8.4712 1.0055 36 0 10 3.8507 0.6049 36 2 0 5.9913 0.6788 36 2 1 -5.9840 0.9185 36 2 2 -3.9226 -0.0781 36 2 3 -2.9601 0.0780 36 2 4 0.8192 0.4029 36 2 5 0.8191 -0.2879 36 2 6 3.1213 0.7675 36 2 7 -2.8261 -0.5064 36 2 8 6.1106 -0.6543 36 2 9 0.5939 -1.0159 36 2 10 -2.3658 1.1874 36 2 11 -0.6346 1.2684 36 4 0 4.1893 0.1732 36 4 1 -7.1929 -0.5069 36 4 2 3.4720 -0.4278 36 4 3 1.8697 -0.1376 36 4 4 2.9659 0.0040 36 4 5 -2.5461 0.1586 36 4 6 -0.0722 0.3546 36 4 7 -4.3991 -0.6968 36 4 8 2.4942 -0.0554 36 4 9 0.8136 0.1494 36 6 0 -0.2105 -0.3443 36 6 1 2.4428 -0.2476 36 6 2 -8.8089 -0.3945 36 6 3 2.8515 0.2912 36 6 4 -2.1853 -0.4011 36 6 5 4.1163 0.3512 36 6 6 -0.8851 -0.2515 36 6 7 1.8768 0.6553 36 8 0 3.7646 -0.1299 36 8 1 6.4181 -0.6384 36 8 2 0.7322 -0.3172 37 1 0 1.2137 1.1329 37 1 1 -6.3029 0.5817 37 1 2 -6.4365 1.1100 37 1 3 -6.3584 -0.0588 37 1 4 -11.1531 -0.0052 37 1 5 5.3709 0.7495 37 1 6 -0.2780 1.2158 37 1 7 -4.6476 0.4266 37 1 8 -4.6050 0.2124 37 1 9 5.1438 0.4332 37 3 0 -1.2270 -0.0071 37 3 1 2.1900 -0.2983 37 3 2 -1.8229 -0.5569 37 3 3 1.1072 -0.1729 37 3 4 0.1931 -0.2206 37 3 5 1.5952 0.2381 37 3 6 -0.8231 -0.3113 37 3 7 -2.0116 -0.4542 37 3 8 -2.4552 0.5772 37 5 0 -3.4164 -0.3003 37 5 1 9.7848 -0.6851 37 5 2 1.4524 -0.1221 37 5 3 -4.0905 0.2861 37 5 4 -5.2714 -0.3175 37 5 5 2.0678 0.4338 37 5 6 -1.5668 0.1084 37 7 0 -3.6131 -0.2525 37 7 1 -0.7997 0.0338 37 7 2 1.4534 0.9677 38 0 0 4.8516 -0.1907 38 0 2 -9.0226 0.1007 38 0 4 -2.4092 1.2766 38 0 6 3.1792 2.0763 38 0 8 0.3335 -0.1314 38 2 0 1.6158 0.0136 38 2 1 -2.9181 0.1537 38 2 2 2.0393 -0.2469 38 2 3 -5.4349 -0.8080 38 2 4 1.2655 0.3690 38 2 5 2.0077 0.0310 38 2 6 -2.2478 -0.0977 38 2 7 -0.0907 -1.4815 38 4 0 1.2005 -0.4937 38 4 1 2.4592 -0.4179 38 4 2 0.0801 0.1253 38 4 3 0.8128 0.4862 38 4 4 -0.4850 -0.1633 38 4 5 1.6458 -0.4175 38 6 0 5.3685 -0.6734 38 6 1 -4.8291 0.2899 39 1 0 7.9318 -0.2225 39 1 1 3.4036 1.4939 39 1 2 8.4597 -0.4022 39 1 3 -2.8186 0.3115 39 1 4 -0.9203 -1.0113 39 1 5 5.4141 0.3235 39 3 0 0.5192 0.4687 39 3 1 -0.0830 0.0734 39 3 2 -0.0716 -0.1576 39 3 3 0.9337 0.2415 39 3 4 -1.6214 0.1634 39 5 0 -3.7820 0.2988 40 0 0 5.9182 -1.1873 40 0 2 -8.7879 -1.7455 40 2 0 -5.9287 -0.5357 40 2 1 1.4258 -0.1084 40 2 2 0.6072 0.1948 0 0 0 0.0 0.0 ; _shelx_fab_checksum 30265 _olex2_date_sample_data_collection 2023-03-04 _olex2_date_sample_submission 2023-03-04 _olex2_submission_original_sample_id 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 3.188 _oxdiff_exptl_absorpt_empirical_full_min 0.355 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 I302 I 0.52284(10) -0.1481(2) 0.63160(15) 0.1258(16) Uani 0.5217 1 d D . P A 1 I301 I 0.61536(12) -0.2394(3) 0.55546(13) 0.0929(8) Uani 0.5217 1 d D . P A 1 I404 I 0.3905(3) 0.7424(5) 0.3997(4) 0.191(4) Uani 0.2549 1 d D . P B 1 I403 I 0.3515(2) 0.5843(6) 0.5079(4) 0.226(6) Uani 0.2549 1 d D . P B 1 I405 I 0.73113(12) 0.2655(2) 0.29072(13) 0.1128(10) Uani 0.4049 1 d D . P C 1 I406 I 0.62542(12) 0.34257(15) 0.19354(10) 0.1119(10) Uani 0.4049 1 d D . P C 1 Zn31 Zn 0.5793(2) -0.1218(4) 0.59366(15) 0.080(2) Uani 0.5217 1 d D . P A 1 Zn42 Zn 0.3728(4) 0.5990(7) 0.4344(6) 0.193(9) Uani 0.2549 1 d D . P B 1 Zn43 Zn 0.67049(19) 0.3599(4) 0.2689(2) 0.0868(15) Uani 0.4049 1 d D . P C 1 N303 N 0.5209(3) 0.2715(5) 0.4731(3) 0.091(3) Uani 1 1 d . . . . . N302 N 0.5735(3) 0.2245(5) 0.4391(3) 0.088(2) Uani 1 1 d . . . . . N308 N 0.6806(2) 0.8180(5) 0.2507(3) 0.095(3) Uani 1 1 d . . . . . N301 N 0.5643(3) -0.0179(6) 0.5477(4) 0.095(3) Uani 1 1 d D . . . . N310 N 0.6208(3) 1.0495(5) 0.1404(3) 0.103(3) Uani 1 1 d . . . . . N309 N 0.7187(3) 0.9471(5) 0.2743(3) 0.100(3) Uani 1 1 d . . . . . N307 N 0.7339(3) 0.8114(5) 0.3120(3) 0.098(3) Uani 1 1 d . . . . . N304 N 0.5382(3) 0.3568(5) 0.4147(3) 0.089(2) Uani 1 1 d . . . . . N311 N 0.8297(3) 1.0296(5) 0.3983(4) 0.114(4) Uani 1 1 d . . . . . C309 C 0.4840(3) 0.4003(5) 0.4471(4) 0.086(3) Uani 1 1 d . . . . . N306 N 0.6878(4) 0.4965(6) 0.2782(5) 0.130(4) Uani 1 1 d D . . . . C303 C 0.5520(4) 0.1283(7) 0.4943(4) 0.089(3) Uani 1 1 d . . . . . C308 C 0.5664(3) 0.2976(6) 0.4135(4) 0.085(3) Uani 1 1 d . . . . . C326 C 0.7405(3) 0.8962(6) 0.3069(4) 0.087(3) Uani 1 1 d . . . . . C334 C 0.7701(3) 0.9408(6) 0.3391(4) 0.093(3) Uani 1 1 d . . . . . C324 C 0.7057(3) 0.7743(5) 0.2823(4) 0.098(4) Uani 1 1 d . . . . . C327 C 0.6652(3) 0.9582(6) 0.2107(4) 0.086(3) Uani 1 1 d . . . . . C307 C 0.5169(3) 0.3415(6) 0.4447(4) 0.087(3) Uani 1 1 d . . . . . C325 C 0.6913(3) 0.9057(5) 0.2462(4) 0.097(4) Uani 1 1 d . . . . . C302 C 0.5283(3) 0.1124(6) 0.5235(4) 0.084(3) Uani 1 1 d . . . . . H302 H 0.507892 0.153136 0.526263 0.101 Uiso 1 1 calc R U . . . C301 C 0.5339(3) 0.0367(8) 0.5495(4) 0.093(3) Uani 1 1 d . . . . . H301 H 0.516150 0.023121 0.568721 0.111 Uiso 1 1 calc R U . . . N00W N 0.6434(4) 0.3411(6) 0.3211(5) 0.124(4) Uani 1 1 d D . . . . C321 C 0.6971(3) 0.6772(6) 0.2831(4) 0.101(4) Uani 1 1 d . . . . . C306 C 0.5487(4) 0.2131(6) 0.4674(5) 0.098(4) Uani 1 1 d . . . . . C316 C 0.5927(3) 0.3096(7) 0.3801(4) 0.095(3) Uani 1 1 d . . . . . C311 C 0.4347(3) 0.4640(8) 0.4825(5) 0.099(3) Uani 1 1 d . . . . . H311 H 0.424682 0.469435 0.509148 0.118 Uiso 1 1 calc R U . . . C336 C 0.8076(4) 1.0712(7) 0.3637(5) 0.119(5) Uani 1 1 d . . . . . H336 H 0.813177 1.132067 0.359168 0.143 Uiso 1 1 calc R U . . . C310 C 0.4654(4) 0.4040(8) 0.4816(5) 0.106(4) Uani 1 1 d . . . . . H310 H 0.473364 0.364770 0.506132 0.127 Uiso 1 1 calc R U . . . C330 C 0.6490(4) 1.0880(6) 0.1691(4) 0.104(4) Uani 1 1 d . . . . . H330 H 0.653370 1.149644 0.165036 0.125 Uiso 1 1 calc R U . . . C333 C 0.7947(4) 0.8980(6) 0.3741(5) 0.126(6) Uani 1 1 d . . . . . H333 H 0.792509 0.835392 0.377480 0.151 Uiso 1 1 calc R U . . . C335 C 0.7780(4) 1.0329(6) 0.3350(5) 0.120(5) Uani 1 1 d . . . . . H335 H 0.762402 1.067202 0.311895 0.144 Uiso 1 1 calc R U . . . C331 C 0.6726(3) 1.0465(6) 0.2042(4) 0.104(4) Uani 1 1 d . . . . . H331 H 0.693200 1.077478 0.223347 0.125 Uiso 1 1 calc R U . . . C332 C 0.8224(4) 0.9450(8) 0.4043(5) 0.124(5) Uani 1 1 d . . . . . H332 H 0.836554 0.915325 0.429980 0.149 Uiso 1 1 calc R U . . . C319 C 0.6637(5) 0.5461(9) 0.2519(8) 0.152(7) Uani 1 1 d . . . . . H319 H 0.642966 0.519317 0.231081 0.182 Uiso 1 1 calc R U . . . C329 C 0.6144(5) 0.9657(8) 0.1466(6) 0.169(9) Uani 1 1 d . . . . . H329 H 0.593063 0.937491 0.127142 0.203 Uiso 1 1 calc R U . . . C323 C 0.7167(4) 0.5293(8) 0.3092(7) 0.132(5) Uani 1 1 d . . . . . H323 H 0.732231 0.490850 0.330352 0.158 Uiso 1 1 calc R U . . . C322 C 0.7239(4) 0.6207(6) 0.3105(6) 0.128(6) Uani 1 1 d . . . . . H322 H 0.746650 0.644358 0.329598 0.154 Uiso 1 1 calc R U . . . C320 C 0.6671(4) 0.6371(8) 0.2530(5) 0.118(4) Uani 1 1 d . . . . . H320 H 0.648732 0.672543 0.233083 0.142 Uiso 1 1 calc R U . . . C328 C 0.6371(5) 0.9153(8) 0.1800(5) 0.148(7) Uani 1 1 d . . . . . H328 H 0.633385 0.852768 0.181580 0.178 Uiso 1 1 calc R U . . . C305 C 0.5870(4) -0.0049(8) 0.5211(6) 0.121(5) Uani 1 1 d . . . . . H305 H 0.606989 -0.047265 0.519011 0.146 Uiso 1 1 calc R U . . . C317 C 0.5829(5) 0.3755(12) 0.3494(7) 0.145(6) Uani 1 1 d . . . . . H317 H 0.560749 0.413575 0.348284 0.173 Uiso 1 1 calc R U . . . C304 C 0.5830(4) 0.0777(9) 0.4924(6) 0.125(5) Uani 1 1 d . . . . . H304 H 0.601497 0.092337 0.474267 0.149 Uiso 1 1 calc R U . . . C313 C 0.4691(7) 0.4511(14) 0.4101(7) 0.179(9) Uani 1 1 d . . . . . H313 H 0.480184 0.450292 0.383990 0.215 Uiso 1 1 calc R U . . . C315 C 0.6311(5) 0.2673(10) 0.3878(7) 0.135(6) Uani 1 1 d . . . . . H315 H 0.641387 0.231446 0.412991 0.161 Uiso 1 1 calc R U . . . C312 C 0.4346(7) 0.5067(14) 0.4135(7) 0.175(9) Uani 1 1 d . . . . . H312 H 0.422947 0.540749 0.388152 0.210 Uiso 1 1 calc R U . . . C314 C 0.6506(6) 0.2854(15) 0.3540(6) 0.152(7) Uani 1 1 d . . . . . H314 H 0.673690 0.250741 0.354891 0.182 Uiso 1 1 calc R U . . . I304 I 0.38560(8) 0.73926(13) 0.41475(13) 0.215(2) Uani 0.7451 1 d D . P B 2 Zn32 Zn 0.37086(10) 0.5934(2) 0.44663(13) 0.1331(18) Uani 0.7451 1 d D . P B 2 I303 I 0.34732(8) 0.5757(3) 0.52023(10) 0.215(2) Uani 0.7451 1 d D . P B 2 N305 N 0.4194(4) 0.5124(7) 0.4484(5) 0.120(4) Uani 1 1 d . . . . . I305 I 0.74880(12) 0.28024(18) 0.3164(2) 0.210(2) Uani 0.5539 1 d D . P C 2 Zn33 Zn 0.6848(2) 0.3553(3) 0.2841(3) 0.184(4) Uani 0.5539 1 d D . P C 2 I306 I 0.6469(2) 0.3147(3) 0.2073(2) 0.274(3) Uani 0.5539 1 d D . P C 2 I505 I 0.7598(6) 0.2988(14) 0.3530(6) 0.080 Uiso 0.0412 1 d . U P C 3 I506 I 0.6466(5) 0.2869(12) 0.2392(6) 0.080 Uiso 0.0412 1 d . U P C 3 Zn53 Zn 0.6844(13) 0.352(3) 0.3112(13) 0.080 Uiso 0.0412 1 d . U P C 3 C318 C 0.6096(5) 0.3814(12) 0.3190(7) 0.139(6) Uani 1 1 d . . . . . H318 H 0.601684 0.419738 0.294109 0.167 Uiso 1 1 calc R U . . . Zn41 Zn 0.5823(3) -0.1207(5) 0.5932(4) 0.124(7) Uani 0.2858 1 d D . P A 2 I402 I 0.5269(2) -0.1579(4) 0.6301(2) 0.201(5) Uani 0.2858 1 d D . P A 2 I401 I 0.6250(4) -0.2281(6) 0.5585(4) 0.173(6) Uani 0.2858 1 d D . P A 2 I501 I 0.6180(9) -0.2299(12) 0.5720(8) 0.266(13) Uani 0.1925 1 d . . P A 3 I502 I 0.5201(4) -0.1444(5) 0.63446(12) 0.113(4) Uani 0.1925 1 d . . P A 3 Zn51 Zn 0.5827(7) -0.1190(10) 0.5964(8) 0.226(17) Uani 0.1925 1 d . . P A 3 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 I302 0.0989(17) 0.0793(19) 0.203(4) -0.0098(16) 0.0383(18) -0.0293(12) I301 0.1063(14) 0.0435(11) 0.1150(18) -0.0098(10) -0.0119(15) 0.0064(8) I404 0.194(7) 0.050(3) 0.339(12) 0.019(4) 0.072(7) -0.028(3) I403 0.111(4) 0.141(5) 0.457(17) -0.056(7) 0.128(8) -0.014(4) I405 0.134(3) 0.0424(10) 0.158(2) 0.0159(10) 0.0193(16) 0.0180(12) I406 0.177(3) 0.0420(9) 0.1023(13) -0.0083(8) -0.0076(15) -0.0129(10) Zn31 0.096(4) 0.053(3) 0.0680(19) 0.0088(19) -0.043(3) -0.012(2) Zn42 0.107(8) 0.052(5) 0.44(3) -0.017(8) 0.114(12) 0.011(4) Zn43 0.111(3) 0.037(2) 0.106(3) 0.0057(18) 0.006(2) -0.0095(19) N303 0.090(5) 0.051(4) 0.110(6) 0.005(4) -0.035(4) 0.008(4) N302 0.084(5) 0.062(5) 0.103(6) 0.013(4) -0.022(5) -0.001(4) N308 0.083(5) 0.035(3) 0.144(7) -0.010(4) -0.032(5) 0.011(3) N301 0.072(5) 0.081(6) 0.124(7) 0.017(5) -0.004(5) 0.004(4) N310 0.106(6) 0.046(4) 0.127(7) -0.011(4) -0.045(5) 0.019(4) N309 0.098(6) 0.033(3) 0.142(8) -0.002(4) -0.043(5) 0.015(3) N307 0.109(6) 0.044(4) 0.122(7) 0.005(4) -0.026(5) 0.023(4) N304 0.092(6) 0.055(4) 0.104(6) 0.007(4) -0.018(5) -0.003(4) N311 0.107(6) 0.048(4) 0.148(8) -0.027(5) -0.066(6) 0.020(4) C309 0.095(7) 0.032(4) 0.114(8) -0.001(4) -0.021(6) -0.004(4) N306 0.147(10) 0.039(5) 0.203(13) -0.005(6) 0.029(9) -0.030(6) C303 0.101(7) 0.061(5) 0.085(6) -0.002(5) -0.032(6) 0.019(5) C308 0.083(6) 0.042(4) 0.115(8) 0.005(4) -0.019(5) -0.012(4) C326 0.092(6) 0.039(4) 0.108(7) -0.007(4) -0.029(5) 0.023(4) C334 0.081(6) 0.049(5) 0.132(9) 0.000(5) -0.021(6) 0.019(4) C324 0.101(7) 0.028(4) 0.143(9) -0.006(5) -0.029(6) 0.011(4) C327 0.085(6) 0.042(4) 0.109(7) -0.009(4) -0.034(5) 0.017(4) C307 0.087(6) 0.045(5) 0.110(8) 0.002(5) -0.028(6) 0.007(4) C325 0.102(7) 0.029(4) 0.136(9) -0.005(4) -0.031(6) 0.014(4) C302 0.075(6) 0.050(5) 0.113(8) -0.006(5) -0.017(6) 0.001(4) C301 0.087(6) 0.085(7) 0.086(6) 0.009(5) -0.030(5) -0.005(5) N00W 0.162(11) 0.042(4) 0.181(12) 0.007(6) 0.065(9) -0.002(5) C321 0.104(7) 0.032(4) 0.144(9) 0.004(5) -0.029(7) 0.005(4) C306 0.097(8) 0.045(5) 0.130(9) 0.001(5) -0.031(7) -0.004(5) C316 0.094(7) 0.066(6) 0.112(8) 0.001(6) -0.012(6) -0.007(5) C311 0.080(6) 0.081(7) 0.121(9) 0.010(6) -0.015(6) 0.005(5) C336 0.108(8) 0.043(5) 0.176(12) -0.007(6) -0.049(8) 0.004(5) C310 0.091(7) 0.075(7) 0.126(10) 0.007(6) -0.038(7) 0.026(5) C330 0.114(8) 0.046(5) 0.125(9) -0.002(5) -0.044(7) 0.008(5) C333 0.139(9) 0.030(4) 0.161(11) -0.014(5) -0.084(8) 0.015(5) C335 0.121(9) 0.030(4) 0.170(11) -0.009(5) -0.064(8) 0.008(4) C331 0.104(7) 0.043(4) 0.133(9) -0.003(5) -0.055(7) 0.007(4) C332 0.137(10) 0.065(6) 0.134(10) -0.009(6) -0.063(8) 0.023(6) C319 0.135(12) 0.048(6) 0.25(2) -0.003(9) -0.007(12) 0.003(7) C329 0.181(14) 0.060(7) 0.198(15) 0.007(8) -0.133(13) -0.008(7) C323 0.108(10) 0.061(7) 0.222(17) 0.009(9) 0.024(10) 0.035(7) C322 0.122(9) 0.031(4) 0.199(14) 0.022(6) -0.048(9) 0.007(5) C320 0.113(9) 0.062(6) 0.161(12) -0.002(7) -0.017(8) 0.003(6) C328 0.174(13) 0.052(6) 0.164(12) 0.005(7) -0.099(11) -0.008(7) C305 0.090(8) 0.073(7) 0.200(15) 0.025(8) 0.027(9) 0.029(6) C317 0.105(10) 0.119(12) 0.211(18) 0.029(12) 0.033(11) 0.004(9) C304 0.112(9) 0.094(9) 0.168(13) 0.042(9) 0.030(9) 0.030(7) C313 0.207(19) 0.154(16) 0.184(17) 0.092(14) 0.057(15) 0.114(15) C315 0.122(11) 0.100(10) 0.189(17) 0.021(10) 0.047(12) 0.026(8) C312 0.193(19) 0.165(18) 0.149(15) 0.039(13) -0.007(13) 0.120(16) C314 0.150(15) 0.175(19) 0.132(13) 0.034(13) 0.030(12) 0.034(13) I304 0.191(2) 0.0490(9) 0.316(3) -0.0193(12) -0.164(3) 0.0030(10) Zn32 0.108(2) 0.0679(18) 0.177(3) -0.0474(16) -0.087(2) 0.0308(15) I303 0.1244(17) 0.297(4) 0.1893(19) -0.153(2) -0.0518(15) 0.0583(18) N305 0.112(8) 0.068(6) 0.154(10) -0.001(6) -0.041(7) 0.020(5) I305 0.189(4) 0.0581(15) 0.427(7) 0.081(3) 0.167(4) 0.0571(19) Zn33 0.218(7) 0.0233(15) 0.347(13) -0.009(4) 0.146(8) -0.005(3) I306 0.389(8) 0.134(3) 0.364(7) -0.118(4) 0.231(6) -0.136(4) C318 0.111(10) 0.107(11) 0.205(18) 0.036(11) 0.044(11) 0.003(9) Zn41 0.096(7) 0.036(5) 0.245(15) -0.032(5) 0.047(7) -0.014(4) I402 0.198(6) 0.098(3) 0.220(7) 0.063(4) -0.171(5) -0.067(3) I401 0.234(11) 0.045(3) 0.173(6) -0.007(3) -0.121(6) 0.031(5) I501 0.31(2) 0.091(8) 0.34(2) -0.100(11) -0.078(18) 0.079(10) I502 0.202(11) 0.097(5) 0.0257(13) -0.007(2) -0.014(3) -0.070(5) Zn51 0.27(2) 0.038(7) 0.26(2) 0.032(8) -0.226(19) -0.019(8) 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 -1 0.0418 -1 0 1 0.0609 -2 1 2 0.0638 1 2 -2 0.0579 2 -1 -2 0.0787 -1 -2 2 0.0911 1 0 0 0.0590 -1 0 0 0.0514 -2 1 0 0.0623 1 0 -2 0.0382 -1 0 -1 0.0210 1 0 1 0.0441 0 1 0 0.0669 0 -1 0 0.0976 0 0 1 0.0441 2 -1 0 0.0745 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 I302 Zn31 I301 126.6(3) . . ? N301 Zn31 I302 108.4(4) . . ? N301 Zn31 I301 106.7(4) . . ? N301 Zn31 N310 96.7(4) . 6_566 ? N310 Zn31 I302 104.8(4) 6_566 . ? N310 Zn31 I301 109.7(4) 6_566 . ? I403 Zn42 I404 126.1(6) . . ? N311 Zn42 I404 115.8(8) 3_445 . ? N311 Zn42 I403 97.6(6) 3_445 . ? N311 Zn42 N305 105.0(6) 3_445 . ? N305 Zn42 I404 112.5(7) . . ? N305 Zn42 I403 96.5(8) . . ? I405 Zn43 I406 121.2(3) . . ? N306 Zn43 I405 108.0(5) . . ? N306 Zn43 I406 109.0(5) . . ? N00W Zn43 I405 101.8(4) . . ? N00W Zn43 I406 114.0(6) . . ? N00W Zn43 N306 100.9(5) . . ? C306 N303 C307 114.3(12) . . ? C308 N302 C306 114.4(10) . . ? C324 N308 C325 113.1(8) . . ? C301 N301 Zn31 121.4(9) . . ? C301 N301 Zn41 123.9(9) . . ? C301 N301 Zn51 122.4(12) . . ? C305 N301 Zn31 116.5(8) . . ? C305 N301 C301 121.8(10) . . ? C305 N301 Zn41 113.9(8) . . ? C305 N301 Zn51 115.1(12) . . ? C330 N310 Zn31 122.8(7) . 6_565 ? C330 N310 Zn41 122.2(7) . 6_565 ? C329 N310 Zn31 119.0(7) . 6_565 ? C329 N310 C330 117.2(9) . . ? C329 N310 Zn41 120.0(7) . 6_565 ? C325 N309 C326 116.1(8) . . ? C326 N307 C324 116.9(8) . . ? C307 N304 C308 114.8(9) . . ? Zn42 N311 Zn32 11.1(5) 3 3 ? C336 N311 Zn42 116.6(8) . 3 ? C336 N311 Zn32 123.7(7) . 3 ? C332 N311 Zn42 125.4(8) . 3 ? C332 N311 C336 117.9(9) . . ? C332 N311 Zn32 118.1(7) . 3 ? C310 C309 C307 124.5(10) . . ? C310 C309 C313 117.6(12) . . ? C313 C309 C307 117.8(14) . . ? C319 N306 Zn43 110.3(10) . . ? C319 N306 C323 122.5(11) . . ? C319 N306 Zn33 126.7(11) . . ? C319 N306 Zn53 135.3(15) . . ? C323 N306 Zn43 126.9(10) . . ? C323 N306 Zn33 110.5(10) . . ? C323 N306 Zn53 97.3(14) . . ? C302 C303 C306 121.4(11) . . ? C304 C303 C302 121.9(11) . . ? C304 C303 C306 115.9(14) . . ? N302 C308 C316 115.2(10) . . ? N304 C308 N302 125.9(12) . . ? N304 C308 C316 118.9(9) . . ? N309 C326 C334 117.2(8) . . ? N307 C326 N309 123.4(9) . . ? N307 C326 C334 119.3(8) . . ? C333 C334 C326 123.9(9) . . ? C333 C334 C335 114.8(9) . . ? C335 C334 C326 121.1(9) . . ? N308 C324 C321 112.9(8) . . ? N307 C324 N308 125.2(8) . . ? N307 C324 C321 121.8(9) . . ? C331 C327 C325 120.9(8) . . ? C328 C327 C325 119.6(9) . . ? C328 C327 C331 118.8(9) . . ? N303 C307 C309 115.0(12) . . ? N304 C307 N303 126.0(10) . . ? N304 C307 C309 118.9(10) . . ? N308 C325 C327 116.2(8) . . ? N309 C325 N308 124.2(9) . . ? N309 C325 C327 118.9(8) . . ? C303 C302 H302 120.2 . . ? C303 C302 C301 119.6(11) . . ? C301 C302 H302 120.2 . . ? N301 C301 C302 120.2(12) . . ? N301 C301 H301 119.9 . . ? C302 C301 H301 119.9 . . ? C314 N00W Zn43 131.0(13) . . ? C314 N00W Zn33 117.3(13) . . ? C314 N00W Zn53 100(2) . . ? C314 N00W C318 111.7(15) . . ? C318 N00W Zn43 116.5(12) . . ? C318 N00W Zn33 130.9(12) . . ? C318 N00W Zn53 144(2) . . ? C322 C321 C324 119.3(9) . . ? C320 C321 C324 122.9(10) . . ? C320 C321 C322 117.0(9) . . ? N303 C306 N302 124.5(10) . . ? N303 C306 C303 117.5(13) . . ? N302 C306 C303 118.0(11) . . ? C317 C316 C308 116.8(12) . . ? C317 C316 C315 121.9(14) . . ? C315 C316 C308 119.7(12) . . ? C310 C311 H311 118.7 . . ? N305 C311 H311 118.7 . . ? N305 C311 C310 122.7(15) . . ? N311 C336 H336 117.8 . . ? N311 C336 C335 124.3(10) . . ? C335 C336 H336 117.8 . . ? C309 C310 C311 121.7(12) . . ? C309 C310 H310 119.1 . . ? C311 C310 H310 119.1 . . ? N310 C330 H330 117.4 . . ? N310 C330 C331 125.1(9) . . ? C331 C330 H330 117.4 . . ? C334 C333 H333 119.5 . . ? C332 C333 C334 121.1(9) . . ? C332 C333 H333 119.5 . . ? C334 C335 H335 120.2 . . ? C336 C335 C334 119.7(10) . . ? C336 C335 H335 120.2 . . ? C327 C331 H331 121.4 . . ? C330 C331 C327 117.1(9) . . ? C330 C331 H331 121.4 . . ? N311 C332 C333 121.8(10) . . ? N311 C332 H332 119.1 . . ? C333 C332 H332 119.1 . . ? N306 C319 H319 119.1 . . ? N306 C319 C320 121.7(15) . . ? C320 C319 H319 119.1 . . ? N310 C329 H329 118.3 . . ? N310 C329 C328 123.3(10) . . ? C328 C329 H329 118.3 . . ? N306 C323 H323 120.3 . . ? N306 C323 C322 119.4(13) . . ? C322 C323 H323 120.3 . . ? C321 C322 H322 120.5 . . ? C323 C322 C321 118.9(12) . . ? C323 C322 H322 120.5 . . ? C321 C320 H320 120.0 . . ? C319 C320 C321 119.9(13) . . ? C319 C320 H320 120.0 . . ? C327 C328 C329 118.0(10) . . ? C327 C328 H328 121.0 . . ? C329 C328 H328 121.0 . . ? N301 C305 H305 119.7 . . ? N301 C305 C304 120.5(11) . . ? C304 C305 H305 119.7 . . ? C316 C317 H317 123.7 . . ? C316 C317 C318 112.7(15) . . ? C318 C317 H317 123.7 . . ? C303 C304 C305 115.4(14) . . ? C303 C304 H304 122.3 . . ? C305 C304 H304 122.3 . . ? C309 C313 H313 122.2 . . ? C309 C313 C312 115.6(17) . . ? C312 C313 H313 122.2 . . ? C316 C315 H315 124.4 . . ? C314 C315 C316 111.3(16) . . ? C314 C315 H315 124.4 . . ? C313 C312 H312 117.7 . . ? N305 C312 C313 124.5(15) . . ? N305 C312 H312 117.7 . . ? N00W C314 C315 132.0(19) . . ? N00W C314 H314 114.0 . . ? C315 C314 H314 114.0 . . ? N311 Zn32 I304 107.0(3) 3_445 . ? N311 Zn32 I303 106.6(4) 3_445 . ? I304 Zn32 I303 124.15(19) . . ? N305 Zn32 N311 100.8(4) . 3_445 ? N305 Zn32 I304 107.5(5) . . ? N305 Zn32 I303 108.3(5) . . ? C311 N305 Zn42 134.9(14) . . ? C311 N305 Zn32 123.7(13) . . ? C312 N305 Zn42 107.6(10) . . ? C312 N305 C311 117.5(13) . . ? C312 N305 Zn32 118.8(10) . . ? N306 Zn33 I305 115.3(5) . . ? N306 Zn33 I306 100.7(5) . . ? N00W Zn33 N306 101.8(5) . . ? N00W Zn33 I305 113.8(6) . . ? N00W Zn33 I306 101.6(5) . . ? I305 Zn33 I306 120.9(3) . . ? N306 Zn53 I505 109.4(17) . . ? N306 Zn53 I506 92.4(14) . . ? N00W Zn53 N306 108(2) . . ? N00W Zn53 I505 135(2) . . ? N00W Zn53 I506 77.8(19) . . ? I506 Zn53 I505 124.6(18) . . ? N00W C318 C317 128.5(17) . . ? N00W C318 H318 115.8 . . ? C317 C318 H318 115.8 . . ? N301 Zn41 I402 108.4(5) . . ? N301 Zn41 I401 108.1(6) . . ? N310 Zn41 N301 98.6(5) 6_566 . ? N310 Zn41 I402 104.4(6) 6_566 . ? N310 Zn41 I401 105.9(6) 6_566 . ? I402 Zn41 I401 127.6(5) . . ? N301 Zn51 I501 113.5(14) . . ? N301 Zn51 I502 104.4(10) . . ? N310 Zn51 N301 99.5(8) 6_566 . ? N310 Zn51 I501 106.3(13) 6_566 . ? N310 Zn51 I502 105.4(12) 6_566 . ? I501 Zn51 I502 124.6(11) . . ? 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 I302 Zn31 2.490(7) . ? I301 Zn31 2.569(7) . ? I404 Zn42 2.528(12) . ? I403 Zn42 2.508(15) . ? I405 Zn43 2.509(7) . ? I406 Zn43 2.525(6) . ? Zn31 N301 2.094(10) . ? Zn31 N310 2.112(10) 6_566 ? Zn42 N311 1.967(16) 3_445 ? Zn42 N305 2.049(15) . ? Zn43 N306 2.141(10) . ? Zn43 N00W 2.022(14) . ? N303 C307 1.353(14) . ? N303 C306 1.338(16) . ? N302 C308 1.341(13) . ? N302 C306 1.343(17) . ? N308 C324 1.337(13) . ? N308 C325 1.381(12) . ? N301 C301 1.342(16) . ? N301 C305 1.252(18) . ? N301 Zn41 2.089(13) . ? N301 Zn51 2.132(18) . ? N310 C330 1.309(13) . ? N310 C329 1.298(16) . ? N310 Zn41 2.058(14) 6_565 ? N309 C326 1.359(12) . ? N309 C325 1.303(12) . ? N307 C326 1.308(13) . ? N307 C324 1.317(13) . ? N304 C308 1.325(14) . ? N304 C307 1.305(15) . ? N311 C336 1.331(15) . ? N311 C332 1.315(16) . ? N311 Zn32 2.071(8) 3 ? C309 C307 1.451(16) . ? C309 C310 1.338(18) . ? C309 C313 1.379(18) . ? N306 C319 1.27(2) . ? N306 C323 1.33(2) . ? N306 Zn33 2.133(10) . ? N306 Zn53 2.41(5) . ? C303 C302 1.346(17) . ? C303 C306 1.507(16) . ? C303 C304 1.324(17) . ? C308 C316 1.507(18) . ? C326 C334 1.437(14) . ? C334 C333 1.387(14) . ? C334 C335 1.421(14) . ? C324 C321 1.489(12) . ? C327 C325 1.493(13) . ? C327 C331 1.372(14) . ? C327 C328 1.371(14) . ? C302 H302 0.9500 . ? C302 C301 1.378(15) . ? C301 H301 0.9500 . ? N00W C314 1.30(2) . ? N00W Zn33 2.003(14) . ? N00W Zn53 1.51(4) . ? N00W C318 1.304(19) . ? C321 C322 1.407(14) . ? C321 C320 1.381(17) . ? C316 C317 1.36(2) . ? C316 C315 1.446(19) . ? C311 H311 0.9500 . ? C311 C310 1.396(17) . ? C311 N305 1.294(16) . ? C336 H336 0.9500 . ? C336 C335 1.340(15) . ? C310 H310 0.9500 . ? C330 H330 0.9500 . ? C330 C331 1.364(14) . ? C333 H333 0.9500 . ? C333 C332 1.385(15) . ? C335 H335 0.9500 . ? C331 H331 0.9500 . ? C332 H332 0.9500 . ? C319 H319 0.9500 . ? C319 C320 1.372(18) . ? C329 H329 0.9500 . ? C329 C328 1.384(16) . ? C323 H323 0.9500 . ? C323 C322 1.394(17) . ? C322 H322 0.9500 . ? C320 H320 0.9500 . ? C328 H328 0.9500 . ? C305 H305 0.9500 . ? C305 C304 1.509(19) . ? C317 H317 0.9500 . ? C317 C318 1.44(2) . ? C304 H304 0.9500 . ? C313 H313 0.9500 . ? C313 C312 1.47(2) . ? C315 H315 0.9500 . ? C315 C314 1.36(2) . ? C312 H312 0.9500 . ? C312 N305 1.28(2) . ? C314 H314 0.9500 . ? I304 Zn32 2.490(5) . ? Zn32 I303 2.551(6) . ? Zn32 N305 2.064(12) . ? I305 Zn33 2.504(8) . ? Zn33 I306 2.527(10) . ? I505 Zn53 2.78(5) . ? I506 Zn53 2.52(5) . ? C318 H318 0.9500 . ? Zn41 I402 2.466(11) . ? Zn41 I401 2.555(12) . ? I501 Zn51 2.28(3) . ? I502 Zn51 2.68(3) . ? 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 Zn31 N301 C301 C302 170.0(7) . . . . ? Zn31 N301 C305 C304 -169.1(12) . . . . ? Zn31 N310 C330 C331 169.4(12) 6_565 . . . ? Zn31 N310 C329 C328 -172.1(18) 6_565 . . . ? Zn42 N311 C336 C335 177.6(14) 3 . . . ? Zn42 N311 C332 C333 -171.6(13) 3 . . . ? Zn43 N306 C319 C320 176.4(16) . . . . ? Zn43 N306 C323 C322 -179.9(12) . . . . ? Zn43 N00W C314 C315 -174.6(18) . . . . ? Zn43 N00W C318 C317 175.5(16) . . . . ? N302 C308 C316 C317 170.9(13) . . . . ? N302 C308 C316 C315 -23.4(15) . . . . ? N308 C324 C321 C322 171.7(14) . . . . ? N308 C324 C321 C320 2(2) . . . . ? N301 C305 C304 C303 -7(2) . . . . ? N310 C330 C331 C327 -2(2) . . . . ? N310 C329 C328 C327 7(3) . . . . ? N309 C326 C334 C333 -179.8(14) . . . . ? N309 C326 C334 C335 -4.4(19) . . . . ? N307 C326 C334 C333 5(2) . . . . ? N307 C326 C334 C335 -179.6(13) . . . . ? N307 C324 C321 C322 -12(2) . . . . ? N307 C324 C321 C320 178.3(14) . . . . ? N304 C308 C316 C317 -7.5(16) . . . . ? N304 C308 C316 C315 158.2(12) . . . . ? N311 C336 C335 C334 -4(3) . . . . ? C309 C313 C312 N305 2(4) . . . . ? N306 C319 C320 C321 0(3) . . . . ? N306 C323 C322 C321 9(3) . . . . ? C303 C302 C301 N301 4.3(15) . . . . ? C308 N302 C306 N303 -4.9(14) . . . . ? C308 N302 C306 C303 174.2(8) . . . . ? C308 N304 C307 N303 -1.2(14) . . . . ? C308 N304 C307 C309 -177.0(8) . . . . ? C308 C316 C317 C318 -179.7(13) . . . . ? C308 C316 C315 C314 179.8(14) . . . . ? C326 N309 C325 N308 8(2) . . . . ? C326 N309 C325 C327 177.6(11) . . . . ? C326 N307 C324 N308 -8(2) . . . . ? C326 N307 C324 C321 176.4(12) . . . . ? C326 C334 C333 C332 -179.4(15) . . . . ? C326 C334 C335 C336 -175.4(14) . . . . ? C334 C333 C332 N311 -8(3) . . . . ? C324 N308 C325 N309 -11.3(19) . . . . ? C324 N308 C325 C327 178.4(11) . . . . ? C324 N307 C326 N309 3.3(19) . . . . ? C324 N307 C326 C334 178.2(12) . . . . ? C324 C321 C322 C323 -176.5(15) . . . . ? C324 C321 C320 C319 171.8(16) . . . . ? C307 N303 C306 N302 5.6(14) . . . . ? C307 N303 C306 C303 -173.5(8) . . . . ? C307 N304 C308 N302 2.1(14) . . . . ? C307 N304 C308 C316 -179.7(9) . . . . ? C307 C309 C310 C311 178.0(10) . . . . ? C307 C309 C313 C312 177.5(17) . . . . ? C325 N308 C324 N307 12(2) . . . . ? C325 N308 C324 C321 -172.6(12) . . . . ? C325 N309 C326 N307 -3.2(19) . . . . ? C325 N309 C326 C334 -178.2(12) . . . . ? C325 C327 C331 C330 175.5(13) . . . . ? C325 C327 C328 C329 -177.8(17) . . . . ? C302 C303 C306 N303 -1.2(14) . . . . ? C302 C303 C306 N302 179.6(9) . . . . ? C302 C303 C304 C305 7(2) . . . . ? C301 N301 C305 C304 5(2) . . . . ? C306 N303 C307 N304 -2.4(14) . . . . ? C306 N303 C307 C309 173.6(8) . . . . ? C306 N302 C308 N304 0.7(14) . . . . ? C306 N302 C308 C316 -177.5(8) . . . . ? C306 C303 C302 C301 -175.9(9) . . . . ? C306 C303 C304 C305 177.2(12) . . . . ? C316 C317 C318 N00W -10(3) . . . . ? C316 C315 C314 N00W 11(3) . . . . ? C336 N311 C332 C333 5(2) . . . . ? C310 C309 C307 N303 18.8(14) . . . . ? C310 C309 C307 N304 -165.0(10) . . . . ? C310 C309 C313 C312 2(3) . . . . ? C310 C311 N305 Zn42 174.5(11) . . . . ? C310 C311 N305 C312 -3(2) . . . . ? C310 C311 N305 Zn32 174.4(9) . . . . ? C330 N310 C329 C328 -4(3) . . . . ? C333 C334 C335 C336 0(2) . . . . ? C335 C334 C333 C332 5(2) . . . . ? C331 C327 C325 N308 178.3(12) . . . . ? C331 C327 C325 N309 7(2) . . . . ? C331 C327 C328 C329 -7(3) . . . . ? C332 N311 C336 C335 1(3) . . . . ? C319 N306 C323 C322 -7(3) . . . . ? C329 N310 C330 C331 1(2) . . . . ? C323 N306 C319 C320 2(3) . . . . ? C322 C321 C320 C319 2(3) . . . . ? C320 C321 C322 C323 -7(2) . . . . ? C328 C327 C325 N308 -11(2) . . . . ? C328 C327 C325 N309 177.8(15) . . . . ? C328 C327 C331 C330 5(2) . . . . ? C305 N301 C301 C302 -3.9(18) . . . . ? C317 C316 C315 C314 -15(2) . . . . ? C304 C303 C302 C301 -6.5(17) . . . . ? C304 C303 C306 N303 -171.2(12) . . . . ? C304 C303 C306 N302 9.6(16) . . . . ? C313 C309 C307 N303 -156.3(15) . . . . ? C313 C309 C307 N304 20.0(18) . . . . ? C313 C309 C310 C311 -7(2) . . . . ? C313 C312 N305 Zn42 180(2) . . . . ? C313 C312 N305 C311 -2(3) . . . . ? C313 C312 N305 Zn32 -179.5(19) . . . . ? C315 C316 C317 C318 15(2) . . . . ? C314 N00W Zn53 N306 -153.2(17) . . . . ? C314 N00W Zn53 I505 -9(4) . . . . ? C314 N00W Zn53 I506 118.2(14) . . . . ? C314 N00W C318 C317 5(3) . . . . ? Zn32 N311 C336 C335 -172.6(13) 3 . . . ? Zn32 N311 C332 C333 178.6(13) 3 . . . ? N305 C311 C310 C309 7.8(19) . . . . ? Zn33 N306 C319 C320 175.6(14) . . . . ? Zn33 N306 C323 C322 178.9(13) . . . . ? Zn33 N00W C314 C315 172(2) . . . . ? Zn33 N00W C318 C317 -172.6(14) . . . . ? Zn53 N306 C319 C320 152(2) . . . . ? Zn53 N306 C323 C322 -165.7(17) . . . . ? Zn53 N00W C314 C315 157(3) . . . . ? Zn53 N00W C318 C317 -145(3) . . . . ? C318 N00W C314 C315 -6(3) . . . . ? C318 N00W Zn53 N306 -2(5) . . . . ? C318 N00W Zn53 I505 142(3) . . . . ? C318 N00W Zn53 I506 -90(4) . . . . ? Zn41 N301 C301 C302 168.2(8) . . . . ? Zn41 N301 C305 C304 -167.7(13) . . . . ? Zn41 N310 C330 C331 172.3(12) 6_565 . . . ? Zn41 N310 C329 C328 -174.8(18) 6_565 . . . ? Zn51 N301 C301 C302 165.9(9) . . . . ? Zn51 N301 C305 C304 -165.5(13) . . . . ? 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 1.0009 0.0001 -0.9996 -0.0037 0.0615 0.0020 -1.0009 -0.0001 0.9996 0.0037 -0.0615 -0.0020 -2.0043 1.0000 1.9988 0.0190 -0.1256 0.0979 0.9966 2.0003 -1.9998 -0.0195 0.0892 0.2111 2.0043 -1.0000 -1.9988 -0.0190 0.1256 -0.0979 -0.9966 -2.0003 1.9998 0.0195 -0.0892 -0.2111 1.0001 0.0003 0.0001 0.0354 0.0284 -0.0033 -1.0001 -0.0003 -0.0001 -0.0354 -0.0284 0.0033 -2.0027 0.9996 -0.0004 -0.0591 -0.0595 0.1086 1.0017 -0.0001 -1.9992 -0.0428 0.0945 0.0073 -0.9993 -0.0005 -0.9997 -0.0744 0.0046 0.0087 0.9993 0.0005 0.9997 0.0744 -0.0046 -0.0087 -0.0025 1.0002 -0.0003 0.0116 -0.0026 0.1019 0.0025 -1.0002 0.0003 -0.0116 0.0026 -0.1019 -0.0008 0.0002 0.9996 0.0391 -0.0330 -0.0053 2.0027 -0.9996 0.0004 0.0591 0.0595 -0.1086 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 -0.069 -0.591 -0.819 3693.2 1158.2 ? 2 -0.213 -0.982 -0.463 3693.2 1158.2 ?