#------------------------------------------------------------------------------ #$Date: 2024-06-13 05:30:55 +0300 (Thu, 13 Jun 2024) $ #$Revision: 292346 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571834.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_1571834 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 2024-02-07 _audit_creation_method ; Olex2 1.5-alpha (compiled 2024.01.24 svn.r2f8d729c for OlexSys, GUI svn.r6923) ; _cell_angle_alpha 90 _cell_angle_beta 101.054(4) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 34.4940(13) _cell_length_b 15.0307(3) _cell_length_c 30.3347(13) _cell_measurement_reflns_used 11766 _cell_measurement_temperature 100.00(10) _cell_measurement_theta_max 64.8900 _cell_measurement_theta_min 3.4170 _cell_volume 15435.8(10) _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 0.993 _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 84.00 145.00 0.50 4.41 -- 83.39 83.00 -15.00 122 2 \w 22.00 104.00 0.50 4.41 -- 83.39 -83.00-135.00 164 3 \w 105.00 150.00 0.50 4.41 -- 83.39 57.00-150.00 90 4 \w 14.00 39.00 0.50 4.41 -- 83.39 -37.00 60.00 50 5 \w 17.00 44.00 0.50 4.41 -- 83.39 -57.00 120.00 54 6 \w 120.00 145.00 0.50 4.41 -- 83.39 77.00 -90.00 50 7 \w 45.00 98.00 0.50 4.41 -- 83.39 -77.00-120.00 106 8 \w 75.00 147.00 0.50 4.41 -- 83.39 57.00-120.00 144 9 \w 77.00 102.00 0.50 4.41 -- 83.39 77.00 -90.00 50 10 \w 12.00 42.00 0.50 4.41 -- 83.39 -37.00 -30.00 60 11 \w 52.00 78.00 0.50 4.41 -- 83.39 -77.00 -60.00 52 12 \w 12.00 37.00 0.50 4.41 -- 83.39 -37.00 -90.00 50 13 \w 50.00 99.00 0.50 4.41 -- 83.39 -77.00 60.00 98 14 \w 68.00 142.00 0.50 4.41 -- 83.39 77.00 -30.00 148 15 \w 67.00 137.00 0.50 4.41 -- 83.39 77.00 -60.00 140 16 \w 106.00 133.00 0.50 4.41 -- 83.39 57.00 -90.00 54 17 \w 13.00 40.00 0.50 4.41 -- 83.39 -37.00 30.00 54 18 \w -141.00 -78.00 0.50 4.41 -- -79.34 -83.00-135.00 126 19 \w -100.00 -18.00 0.50 4.41 -- -79.34 83.00 -15.00 164 20 \w -75.00 6.00 0.50 1.10 -- -55.07 83.00 -15.00 162 21 \w -12.00 15.00 0.50 1.10 -- -55.07 19.00-180.00 54 22 \w -24.00 8.00 0.50 1.10 -- -55.07 19.00 150.00 64 23 \w -23.00 10.00 0.50 1.10 -- -55.07 19.00 90.00 66 24 \w -23.00 8.00 0.50 1.10 -- -55.07 19.00 -60.00 62 25 \w -9.00 72.00 0.50 1.10 -- 51.57 -83.00-135.00 162 26 \w -18.00 28.00 0.50 1.10 -- 51.57 -19.00 -90.00 92 ; _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 -0.0260724000 _diffrn_orient_matrix_UB_12 -0.0222685000 _diffrn_orient_matrix_UB_13 -0.0458389000 _diffrn_orient_matrix_UB_21 -0.0231735000 _diffrn_orient_matrix_UB_22 0.0871318000 _diffrn_orient_matrix_UB_23 0.0017675000 _diffrn_orient_matrix_UB_31 0.0292962000 _diffrn_orient_matrix_UB_32 0.0490673000 _diffrn_orient_matrix_UB_33 -0.0239000000 _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 0.0495 _diffrn_reflns_av_unetI/netI 0.0347 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 41 _diffrn_reflns_limit_h_min -40 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 69226 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.248 _diffrn_reflns_theta_min 2.610 _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 20.130 _exptl_absorpt_correction_T_max 0.439 _exptl_absorpt_correction_T_min 0.183 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Numerical absorption correction based on gaussian integration over a multifaceted crystal model 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 1.362 _exptl_crystal_description block _exptl_crystal_F_000 5856 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.07 _refine_diff_density_max 1.034 _refine_diff_density_min -0.673 _refine_diff_density_rms 0.125 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.093 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 617 _refine_ls_number_reflns 14036 _refine_ls_number_restraints 32 _refine_ls_restrained_S_all 1.101 _refine_ls_R_factor_all 0.1094 _refine_ls_R_factor_gt 0.0844 _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^)+(0.1612P)^2^+42.9882P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2720 _refine_ls_wR_factor_ref 0.2947 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8636 _reflns_number_total 14036 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lt5068.cif _cod_data_source_block 4_10_96a _cod_database_code 1571834 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula '(Zn3 I6 N12 H24 C36) (C15 H16 O3)2 (C6 H12)2' _chemical_oxdiff_usercomment 9300-04 _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 0.333 _shelx_estimated_absorpt_t_min 0.196 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances I401-Zn41 \\sim I301-Zn31 with sigma of 0.02 I402-Zn41 \\sim I302-Zn31 with sigma of 0.02 Zn41-N301 \\sim Zn31-N301 with sigma of 0.02 I401-I402 \\sim I301-I302 with sigma of 0.04 I401-N301 \\sim I301-N301 with sigma of 0.04 I402-N301 \\sim I302-N301 with sigma of 0.04 Zn42-N306 \\sim Zn42-N307 with sigma of 0.02 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 I403-Zn42 \\sim I303-Zn32 with sigma of 0.02 I404-Zn42 \\sim I304-Zn32 with sigma of 0.02 Zn42-N306 \\sim Zn32-N306 with sigma of 0.02 Zn42-N307 \\sim Zn32-N307 with sigma of 0.02 I403-I404 \\sim I303-I304 with sigma of 0.04 I403-N306 \\sim I303-N306 with sigma of 0.04 I403-N307 \\sim I303-N307 with sigma of 0.04 I404-N306 \\sim I304-N306 with sigma of 0.04 I404-N307 \\sim I304-N307 with sigma of 0.04 I506-Zn53 \\sim I306-Zn33 with sigma of 0.02 I302-Zn31 \\sim I502-Zn51 with sigma of 0.02 I501-Zn51 \\sim I301-Zn31 with sigma of 0.02 3. Others 1*[Sof(I401)+Sof(I402)+Sof(Zn41)]+1*[Sof(I301)+Sof(Zn31)+Sof(I302)]+1* [Sof(I501)+Sof(I502)+Sof(Zn51)]=1 with esd of 0.00001 Sof(I401)=Sof(I402)=Sof(Zn41)=FVAR(1) Sof(I301)=Sof(Zn31)=Sof(I302)=FVAR(2) Sof(I501)=Sof(I502)=Sof(Zn51)=FVAR(3) Sof(I303)=Sof(Zn32)=Sof(I304)=1-FVAR(4) Sof(I403)=Sof(I404)=Sof(Zn42)=FVAR(4) Fixed Sof: I306(0.49644) I305(0.49644) Zn33(0.49644) I406(0.39873) Zn43(0.39873) I405(0.39873) I505(0.10483) I506(0.10483) Zn53(0.10483) Fixed Uiso: I501(0.08) I502(0.08) Zn51(0.08) I505(0.08) I506(0.08) Zn53(0.08) 4.a Aromatic/amide H refined with riding coordinates: C313(H313), C312(H312), C332(H332), C320(H320), C333(H333), C318(H318), C317(H317), C319(H319), C310(H310), C304(H304), C311(H311), C322(H322), C305(H305), C336(H336), C328(H328), C323(H323), C329(H329), C331(H331), C335(H335), C330(H330), C315(H315), C301(H301), C302(H302), C314(H314) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 2024ncs7005a_rc1_a.res in C2/c 2024ncs7005a_rc1.res created by SHELXL-2016/6 at 13:02:21 on 07-Feb-2024 REM Old TITL 2024NCS7005a_RC1 in C2/c REM SHELXT solution in C2/c REM R1 0.456, Rweak 0.157, Alpha 0.111, Orientation as input REM Formula found by SHELXT: C39 N9 Zn7 I501 CELL 1.54184 34.494 15.0307 30.3347 90 101.054 90 ZERR 8 0.0013 0.0003 0.0013 0 0.004 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H I N Zn UNIT 288 192 48 96 24 SADI I401 Zn41 I301 Zn31 SADI I402 Zn41 I302 Zn31 SADI Zn41 N301 Zn31 N301 SADI 0.04 I401 I402 I301 I302 SADI 0.04 I401 N301 I301 N301 SADI 0.04 I402 N301 I302 N301 SADI Zn42 N306 Zn42 N307 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 I403 Zn42 I303 Zn32 SADI I404 Zn42 I304 Zn32 SADI Zn42 N306 Zn32 N306 SADI Zn42 N307 Zn32 N307 SADI 0.04 I403 I404 I303 I304 SADI 0.04 I403 N306 I303 N306 SADI 0.04 I403 N307 I303 N307 SADI 0.04 I404 N306 I304 N306 SADI 0.04 I404 N307 I304 N307 SADI I506 Zn53 I306 Zn33 SADI I302 Zn31 I502 Zn51 SADI I501 Zn51 I301 Zn31 SUMP 1 0.00001 1 2 1 3 1 4 L.S. 10 0 0 PLAN 67 SIZE 0.07 0.12 0.12 TEMP -173 CONF BIND Zn51 N301 BIND Zn53 I506 BOND $H list 4 MORE -1 fmap 2 53 ABIN ACTA OMIT 1 3 0 REM REM REM WGHT 0.161200 42.988201 FVAR 0.07665 0.43790 0.53916 0.02294 0.41293 PART 1 I306 3 0.976645 0.351100 0.865717 10.49644 0.09432 0.09333 = 0.07510 -0.00325 -0.01782 0.03134 I305 3 0.879599 0.269089 0.938826 10.49644 0.26602 0.06194 = 0.26264 0.02348 -0.11670 -0.05224 I403 3 0.610455 0.257718 0.594443 51.00000 0.20679 0.04948 = 0.42239 0.00508 -0.05726 -0.01777 I404 3 0.649904 0.409991 0.479431 51.00000 0.09825 0.22545 = 0.19656 -0.12900 -0.01671 0.01718 I401 3 0.269323 0.734036 0.708166 21.00000 0.13748 0.04749 = 0.18322 0.02458 0.03495 0.02086 ZN33 5 0.919677 0.382119 0.905878 10.49644 0.18162 0.04847 = 0.21495 0.00800 -0.07896 0.01416 I402 3 0.375480 0.657591 0.806363 21.00000 0.17758 0.05308 = 0.11025 -0.00827 0.01064 -0.01687 ZN42 5 0.628117 0.402554 0.554401 51.00000 0.05960 0.06562 = 0.23553 -0.04219 -0.01454 0.02001 ZN41 5 0.330591 0.639062 0.730542 21.00000 0.12414 0.04009 = 0.11829 0.00514 0.01162 -0.00863 PART 0 N302 4 0.462536 0.644333 0.584611 11.00000 0.08654 0.06169 = 0.11455 0.00059 -0.02399 0.00594 N308 4 0.780334 0.553153 0.725382 11.00000 0.09835 0.02991 = 0.15068 -0.00908 -0.03935 0.01043 N310 4 0.818773 0.680847 0.748833 11.00000 0.08448 0.03575 = 0.15202 -0.01799 -0.02466 0.01494 N305 4 0.436861 1.020713 0.451715 11.00000 0.09589 0.08688 = 0.10402 0.02109 -0.01285 0.00592 N303 4 0.428016 0.776994 0.560354 11.00000 0.08095 0.07015 = 0.10898 0.01317 -0.01458 0.00747 N304 4 0.480902 0.728470 0.525504 11.00000 0.08934 0.06068 = 0.10828 0.00759 -0.02853 0.01376 N306 4 0.581337 0.488976 0.549440 11.00000 0.09817 0.07707 = 0.16243 -0.00485 -0.03600 0.00870 N312 4 0.880767 0.450751 0.858821 11.00000 0.09659 0.05351 = 0.11395 -0.01222 -0.02941 0.00975 N309 4 0.766253 0.688923 0.686749 11.00000 0.10131 0.05810 = 0.13190 -0.00013 -0.01956 0.02326 C308 1 0.484460 0.660676 0.553588 11.00000 0.09582 0.05068 = 0.11017 0.00251 -0.02467 0.00658 C309 1 0.449197 0.871196 0.504754 11.00000 0.10838 0.04078 = 0.10385 0.01102 -0.02303 0.01026 C316 1 0.516633 0.598966 0.551808 11.00000 0.08733 0.04591 = 0.11776 -0.00561 -0.01636 0.00283 C313 1 0.473183 0.889490 0.475376 11.00000 0.08016 0.05315 = 0.10243 0.00771 -0.01817 0.00386 AFIX 43 H313 2 0.494174 0.850147 0.472747 11.00000 -1.20000 AFIX 0 N311 4 0.812960 1.003655 0.721545 11.00000 0.15549 0.04310 = 0.19955 -0.00647 0.04807 -0.01628 C326 1 0.810201 0.593810 0.753013 11.00000 0.08245 0.04328 = 0.14564 -0.00322 -0.01341 0.00166 C321 1 0.730877 0.558769 0.658830 11.00000 0.07933 0.05028 = 0.14782 -0.00061 -0.02941 0.01239 N307 4 0.670937 0.469868 0.600668 11.00000 0.09993 0.05262 = 0.19177 -0.02965 -0.07500 0.02158 C307 1 0.452479 0.788107 0.532139 11.00000 0.08302 0.06077 = 0.10515 0.00675 -0.01740 -0.00540 C306 1 0.434482 0.704044 0.586096 11.00000 0.10739 0.05141 = 0.11614 0.00275 -0.02795 -0.00929 C312 1 0.467105 0.965273 0.449286 11.00000 0.07780 0.09044 = 0.10936 0.00938 -0.01603 0.01574 AFIX 43 H312 2 0.484458 0.978552 0.429353 11.00000 -1.20000 AFIX 0 C332 1 0.849737 0.412740 0.831334 11.00000 0.12460 0.03894 = 0.13879 -0.00646 -0.03517 -0.01247 AFIX 43 H332 2 0.843353 0.353242 0.837745 11.00000 -1.20000 AFIX 0 C303 1 0.408689 0.690410 0.618248 11.00000 0.10544 0.05571 = 0.12473 0.01199 -0.00443 -0.00668 C324 1 0.759769 0.602579 0.692209 11.00000 0.10544 0.05721 = 0.12897 -0.01524 -0.03880 0.02645 C327 1 0.800806 0.821974 0.716797 11.00000 0.11021 0.03600 = 0.15617 -0.00114 -0.00849 0.00138 C320 1 0.707118 0.601581 0.623781 11.00000 0.12997 0.04770 = 0.15139 0.00067 -0.06590 -0.00205 AFIX 43 H320 2 0.710521 0.663413 0.619263 11.00000 -1.20000 AFIX 0 N301 4 0.355333 0.657982 0.676070 11.00000 0.25646 0.04470 = 0.21687 -0.01360 0.10074 -0.00671 C333 1 0.827377 0.451830 0.796006 11.00000 0.11435 0.03972 = 0.15664 0.00183 -0.05604 -0.00816 AFIX 43 H333 2 0.807587 0.419886 0.776120 11.00000 -1.20000 AFIX 0 C334 1 0.834482 0.543661 0.789398 11.00000 0.09739 0.04516 = 0.11088 -0.01427 -0.03837 0.01394 C318 1 0.566380 0.534606 0.515031 11.00000 0.09329 0.07964 = 0.14002 -0.00188 -0.00398 0.00758 AFIX 43 H318 2 0.576696 0.529007 0.488288 11.00000 -1.20000 AFIX 0 C317 1 0.534896 0.593001 0.516063 11.00000 0.09226 0.07211 = 0.15048 0.01974 -0.03242 0.02412 AFIX 43 H317 2 0.525975 0.629903 0.490723 11.00000 -1.20000 AFIX 0 C325 1 0.796103 0.724918 0.716654 11.00000 0.10072 0.03956 = 0.14863 0.00191 -0.02006 -0.00579 C319 1 0.678145 0.554827 0.594929 11.00000 0.12059 0.06272 = 0.15236 -0.00043 -0.04884 0.01512 AFIX 43 H319 2 0.662889 0.585193 0.570051 11.00000 -1.20000 AFIX 0 C310 1 0.417612 0.923450 0.507095 11.00000 0.11929 0.10845 = 0.13149 0.03418 0.02927 0.03923 AFIX 43 H310 2 0.398649 0.906352 0.524435 11.00000 -1.20000 AFIX 0 C304 1 0.418113 0.623362 0.651780 11.00000 0.10070 0.14648 = 0.24045 0.06042 -0.01397 -0.02911 AFIX 43 H304 2 0.441122 0.587338 0.655124 11.00000 -1.20000 AFIX 0 C311 1 0.413709 1.008476 0.481557 11.00000 0.12051 0.09642 = 0.17772 0.03525 0.01747 0.03368 AFIX 43 H311 2 0.395270 1.052629 0.486407 11.00000 -1.20000 AFIX 0 C322 1 0.722434 0.467459 0.663602 11.00000 0.12396 0.05637 = 0.17357 -0.01852 -0.07110 0.01350 AFIX 43 H322 2 0.737813 0.433774 0.687145 11.00000 -1.20000 AFIX 0 C305 1 0.389205 0.615771 0.680082 11.00000 0.14534 0.09508 = 0.23705 0.05415 0.05268 -0.00511 AFIX 43 H305 2 0.395336 0.575482 0.704558 11.00000 -1.20000 AFIX 0 C336 1 0.885548 0.536045 0.854053 11.00000 0.13609 0.06224 = 0.16717 -0.00477 -0.08130 0.00279 AFIX 43 H336 2 0.904992 0.566188 0.875227 11.00000 -1.20000 AFIX 0 C328 1 0.776810 0.879113 0.688400 11.00000 0.16235 0.03995 = 0.23575 0.00338 -0.04817 0.02128 AFIX 43 H328 2 0.754718 0.857063 0.667661 11.00000 -1.20000 AFIX 0 C323 1 0.692177 0.427385 0.634423 11.00000 0.11343 0.06604 = 0.20589 -0.00346 -0.07287 -0.00417 AFIX 43 H323 2 0.686473 0.366597 0.638927 11.00000 -1.20000 AFIX 0 C329 1 0.785538 0.971773 0.690518 11.00000 0.21617 0.05123 = 0.19816 0.01612 0.00604 0.05382 AFIX 43 H329 2 0.770979 1.010732 0.668792 11.00000 -1.20000 AFIX 0 C331 1 0.832024 0.861744 0.746489 11.00000 0.14803 0.05876 = 0.18066 -0.01032 -0.03825 -0.00765 AFIX 43 H331 2 0.850949 0.825792 0.765358 11.00000 -1.20000 AFIX 0 C335 1 0.863377 0.584148 0.819346 11.00000 0.15006 0.05767 = 0.17924 0.00180 -0.08778 -0.01840 AFIX 43 H335 2 0.868372 0.645813 0.816424 11.00000 -1.20000 AFIX 0 C330 1 0.835296 0.952367 0.748348 11.00000 0.19744 0.04483 = 0.22074 0.01500 0.00673 -0.01471 AFIX 43 H330 2 0.855193 0.978085 0.770722 11.00000 -1.20000 AFIX 0 C315 1 0.534290 0.548512 0.589384 11.00000 0.13890 0.13960 = 0.19886 0.08718 0.02000 0.06238 AFIX 43 H315 2 0.525053 0.553818 0.616824 11.00000 -1.20000 AFIX 0 C301 1 0.350214 0.719909 0.644815 11.00000 0.21590 0.09513 = 0.16556 0.03432 0.07582 0.01229 AFIX 43 H301 2 0.329135 0.760694 0.644576 11.00000 -1.20000 AFIX 0 C302 1 0.372148 0.730129 0.613483 11.00000 0.13854 0.08705 = 0.21019 0.01427 0.03968 0.01674 AFIX 43 H302 2 0.362493 0.765124 0.587629 11.00000 -1.20000 AFIX 0 PART 2 I301 3 0.249713 0.717303 0.679538 31.00000 0.18352 0.06745 = 0.43484 0.07895 0.13943 0.05085 ZN31 5 0.314169 0.644381 0.713451 31.00000 0.18002 0.03085 = 0.34414 -0.00297 0.10320 -0.00487 I302 3 0.351115 0.685490 0.791458 31.00000 0.31904 0.12571 = 0.37733 -0.11407 0.17179 -0.10265 I406 3 0.978864 0.349942 0.870529 10.39873 0.24937 0.12043 = 0.31645 -0.01970 -0.07216 0.09850 ZN43 5 0.920174 0.376251 0.906125 10.39873 0.06800 0.04564 = 0.06395 -0.01331 -0.02357 0.00220 I405 3 0.886270 0.260812 0.943128 10.39873 0.08083 0.04724 = 0.10924 0.00184 0.00286 -0.00002 PART 3 I501 3 0.236822 0.690213 0.641468 41.00000 10.08000 I502 3 0.319763 0.705199 0.779582 41.00000 10.08000 ZN51 5 0.289763 0.635822 0.704641 41.00000 10.08000 I505 3 0.877189 0.268375 0.946921 10.10483 10.08000 I506 3 0.974182 0.348743 0.855498 10.10483 10.08000 ZN53 5 0.921841 0.373744 0.902722 10.10483 10.08000 PART 2 I303 3 0.616268 0.261800 0.581222 -51.00000 0.17534 0.05698 = 0.33632 -0.02562 -0.17330 0.00814 ZN32 5 0.631896 0.409669 0.548539 -51.00000 0.18463 0.08617 = 0.26168 -0.07366 -0.16743 0.04620 I304 3 0.655661 0.440484 0.477243 -51.00000 0.13834 0.27000 = 0.27562 -0.17402 -0.07308 0.04756 PART 0 C314 1 0.564832 0.491641 0.586491 11.00000 0.18902 0.12345 = 0.20622 0.04153 0.02489 0.10341 AFIX 43 H314 2 0.574606 0.453315 0.611008 11.00000 -1.20000 AFIX 0 HKLF 4 REM 2024ncs7005a_rc1_a.res in C2/c REM R1 = 0.0844 for 8636 Fo > 4sig(Fo) and 0.1094 for all 14036 data REM 617 parameters refined using 32 restraints END WGHT 0.1612 42.9945 REM Highest difference peak 1.034, deepest hole -0.673, 1-sigma level 0.125 Q1 1 0.3608 0.7163 0.7567 11.00000 0.05 1.03 Q2 1 0.6551 0.4151 0.5194 11.00000 0.05 0.88 Q3 1 0.8637 0.2747 0.9006 11.00000 0.05 0.82 Q4 1 0.9970 0.3587 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2.83 0 6 -15 64.67 3.02 0 6 -15 51.52 2.53 0 -6 -15 68.49 5.55 0 6 -15 59.44 2.77 0 6 15 62.78 3.24 0 -6 -15 63.90 2.97 0 6 15 64.27 3.04 0 -6 -16 10.17 1.96 0 6 -16 7.95 2.47 0 6 16 12.89 2.06 0 6 -16 9.46 1.66 0 -6 -16 18.83 5.10 0 6 -16 14.10 6.77 0 -6 -16 13.93 2.28 0 6 -16 11.12 2.00 0 6 16 17.09 2.33 0 6 -17 -4.57 2.45 0 -6 -17 1.28 1.88 0 6 17 -1.88 2.00 0 6 -17 -2.87 1.62 0 6 -17 -4.80 5.54 0 6 -17 -2.96 6.60 0 -6 -17 -5.43 5.13 0 6 17 2.36 6.92 0 -6 -17 -1.77 6.59 0 6 17 4.03 2.27 0 -6 -17 -0.57 2.19 0 6 -17 -0.67 1.95 0 6 18 100.05 3.84 0 6 -18 96.08 4.02 0 -6 -18 91.11 3.65 0 6 -18 87.32 3.38 0 -6 -18 93.83 8.53 0 6 18 85.03 8.71 0 -6 -18 100.25 7.00 0 6 -18 89.20 7.50 0 -6 -18 85.67 3.92 0 6 18 108.09 4.06 0 6 -18 84.66 3.78 0 -6 -19 44.25 2.53 0 6 -19 49.11 2.94 0 6 19 47.01 2.73 0 6 -19 40.55 6.64 0 -6 -19 42.80 7.58 0 -6 -19 38.74 5.95 0 6 19 37.04 7.98 0 -6 -19 40.21 2.80 0 6 -19 35.45 2.61 0 6 19 43.84 2.91 0 -6 -20 1.59 1.91 0 6 -20 1.47 2.42 0 6 20 2.12 2.09 0 -6 -20 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7.57 0 6 -28 6.61 3.64 0 -6 -28 6.17 3.87 0 6 28 0.32 2.08 0 6 29 2.81 1.34 0 -6 29 2.30 1.28 0 6 29 1.41 1.85 0 6 -29 -1.00 3.38 0 -6 -29 0.77 3.66 0 6 29 1.22 1.92 0 -6 30 0.32 1.10 0 6 30 0.98 1.13 0 6 30 3.21 1.75 0 -6 -30 -1.33 3.49 0 6 -30 5.41 3.12 0 6 30 0.65 1.73 0 -6 31 -1.03 0.97 0 6 31 1.62 0.96 0 6 31 -0.12 1.62 0 -6 -31 0.36 3.28 0 6 31 0.15 1.51 0 -6 32 -1.35 0.83 0 6 32 -1.45 1.47 0 6 32 -0.48 1.31 0 6 33 0.84 1.30 0 -6 -33 0.86 0.90 0 8 0 1132.72 35.23 0 8 0 1206.20 36.63 0 8 0 1138.18 35.28 0 8 0 1153.54 35.22 0 8 -1 13.51 2.19 0 8 1 12.86 2.12 0 8 -1 8.82 4.19 0 8 1 13.11 4.55 0 8 1 13.15 1.91 0 8 1 14.03 2.63 0 8 1 12.91 1.51 0 8 -1 13.54 1.87 0 8 -2 324.02 10.56 0 8 2 337.68 10.59 0 8 -2 336.97 12.07 0 8 2 338.45 10.56 0 8 -2 329.96 10.51 0 8 2 326.06 10.42 0 8 -2 349.02 10.65 0 8 2 326.30 10.72 0 8 -3 383.84 13.19 0 8 3 412.97 13.22 0 8 -3 382.38 13.13 0 8 -3 440.66 14.70 0 8 3 435.81 13.12 0 8 -3 454.08 13.27 0 8 -3 441.48 13.19 0 8 3 440.71 13.36 0 8 4 174.74 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370.67 11.66 0 8 10 11.85 1.77 0 8 -10 26.02 2.08 0 8 -10 16.97 1.90 0 8 10 28.05 1.91 0 8 10 18.52 6.84 0 8 10 13.91 2.37 0 8 10 26.92 2.78 0 8 11 82.55 3.72 0 8 -11 121.80 3.79 0 8 -11 108.24 3.78 0 8 11 85.09 8.36 0 -8 -11 118.64 6.64 0 8 11 90.44 4.02 0 8 11 104.71 4.35 0 8 -12 14.44 1.81 0 8 12 16.55 1.83 0 8 -12 17.46 1.76 0 8 -12 23.70 6.11 0 8 12 22.24 6.94 0 -8 -12 22.43 4.82 0 8 12 16.27 2.59 0 8 12 18.02 2.22 0 8 13 17.18 2.01 0 8 -13 17.91 1.82 0 -8 -13 16.53 4.97 0 8 -13 11.05 6.31 0 8 13 18.34 2.65 0 8 13 17.03 2.31 0 8 14 40.43 2.44 0 -8 -14 40.62 2.37 0 8 -14 48.71 2.27 0 8 14 54.84 7.90 0 8 -14 43.36 7.29 0 -8 -14 47.11 5.57 0 8 14 40.20 2.73 0 8 14 43.34 3.04 0 8 15 87.88 3.44 0 -8 -15 78.97 3.34 0 8 -15 71.73 3.19 0 -8 -15 103.15 6.72 0 8 -15 81.10 8.15 0 8 15 88.75 8.72 0 8 15 93.21 3.74 0 8 15 86.24 3.92 0 8 16 2.40 1.99 0 -8 -16 4.10 1.95 0 8 -16 5.77 1.68 0 8 16 11.91 7.60 0 -8 -16 2.86 5.29 0 8 -16 2.88 7.02 0 8 16 4.37 2.38 0 8 17 45.07 2.65 0 -8 -17 43.99 2.55 0 8 -17 43.66 2.30 0 -8 -17 46.70 6.13 0 8 -17 39.04 7.83 0 8 17 30.06 8.30 0 8 17 49.05 3.00 0 8 18 13.19 2.13 0 -8 -18 16.62 2.07 0 8 -18 14.26 1.72 0 8 -18 14.21 7.32 0 -8 -18 22.75 5.79 0 8 18 16.91 7.96 0 8 18 19.43 2.54 0 -8 -19 2.70 1.93 0 8 19 3.22 1.97 0 8 -19 0.64 1.54 0 -8 -19 5.56 5.67 0 8 19 3.11 7.72 0 8 19 -2.56 2.40 0 -8 -20 13.17 2.02 0 8 20 14.60 2.15 0 8 20 15.61 2.18 0 -8 -20 20.27 5.88 0 8 20 7.67 8.08 0 8 20 14.66 2.55 0 8 21 18.01 8.18 0 -8 -21 9.33 5.84 0 -8 -22 22.57 6.37 0 8 22 21.03 8.71 0 8 22 22.87 2.77 0 8 23 1.62 2.23 0 8 23 -2.15 8.36 0 8 23 -0.03 2.49 0 8 24 -1.15 2.18 0 8 24 2.47 8.46 0 8 24 5.22 2.49 0 8 25 9.11 2.20 0 8 25 16.86 8.65 0 8 25 8.74 2.38 0 8 26 7.90 2.07 0 8 26 9.39 8.32 0 8 26 7.65 2.20 0 8 27 4.62 1.91 0 8 27 2.45 2.02 0 8 28 1.98 1.82 0 8 28 2.39 1.86 0 8 29 2.54 1.66 0 8 29 2.58 1.71 0 8 30 0.74 1.47 0 8 30 1.39 1.51 0 8 31 0.77 1.32 0 8 31 1.06 1.33 0 8 32 1.46 1.13 0 10 0 747.89 23.27 0 10 0 744.78 25.06 0 10 0 736.79 23.34 0 10 0 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133.84 4.75 2 -4 -18 119.60 4.73 2 -4 -17 7.17 1.76 2 4 -17 1.99 2.16 2 -4 -17 8.10 1.75 2 4 -17 5.63 1.97 2 -4 -17 6.26 2.05 2 4 -17 6.09 1.96 -2 4 17 5.53 2.17 2 -4 -16 0.07 1.66 2 4 -16 3.43 1.88 2 -4 -16 2.99 1.70 2 4 -16 -3.05 2.14 -2 4 16 0.34 2.22 -2 4 16 1.65 2.09 2 4 -16 6.25 1.84 2 -4 -16 1.43 1.97 -2 4 15 20.24 2.13 2 4 -15 23.62 2.04 2 4 -15 19.51 2.23 2 -4 -15 22.65 1.82 2 -4 -15 21.04 1.83 2 4 -15 23.08 1.53 2 4 -15 25.76 6.61 2 -4 -15 22.37 4.16 2 -4 -15 21.48 6.26 2 4 -15 22.16 5.77 2 4 -15 18.53 1.98 2 -4 -15 22.86 2.10 -2 4 15 19.54 2.40 -2 4 15 22.24 2.21 -2 4 14 0.56 2.26 2 4 -14 -1.64 2.01 2 4 -14 4.84 2.11 2 -4 -14 3.48 1.70 2 -4 -14 8.80 1.69 2 4 -14 -1.99 1.59 2 -4 -14 12.66 4.02 2 4 -14 9.97 5.49 2 -4 -14 7.66 6.04 2 4 -14 9.42 6.32 2 4 -14 6.79 1.83 -2 4 14 5.32 2.44 2 -4 -14 7.95 1.96 -2 4 14 7.37 2.14 2 -4 -13 374.03 11.90 -2 4 13 378.70 12.02 2 4 -13 389.09 12.03 2 4 -13 365.20 12.01 2 4 -13 375.69 11.86 2 4 -13 365.28 14.72 2 -4 -13 399.70 13.28 2 -4 -13 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2.35 10 -8 -18 11.12 5.05 -10 8 18 5.56 2.77 -10 8 18 2.55 2.67 -10 8 17 1.87 2.32 10 -8 -17 10.14 5.00 -10 8 17 7.50 2.82 -10 8 17 3.67 2.69 -10 8 16 31.26 2.61 10 -8 -16 32.92 5.21 -10 8 16 32.39 2.96 -10 8 16 27.52 3.06 -10 8 15 -1.23 2.34 10 -8 -15 -6.63 4.79 -10 8 15 -3.41 2.81 -10 8 15 0.68 2.55 -10 8 14 28.84 2.59 -10 8 14 24.13 2.16 -10 8 14 27.60 2.85 -10 8 13 32.72 2.38 -10 8 13 38.25 2.76 -10 8 13 41.04 2.05 10 -8 -13 48.81 5.48 -10 8 13 41.60 3.02 10 8 -13 30.85 2.37 -10 8 12 223.18 6.96 -10 8 12 227.00 7.31 -10 8 12 208.71 7.11 -10 8 12 211.59 7.47 10 8 -12 204.53 7.14 -10 8 11 0.29 1.54 -10 8 11 1.21 2.32 -10 8 11 0.45 1.99 -10 8 11 -1.17 2.44 -10 8 10 12.61 2.40 -10 8 10 7.49 2.08 -10 8 10 5.88 1.62 10 8 -10 13.12 1.59 -10 8 9 10.22 2.39 -10 8 9 4.50 2.10 10 8 -9 5.81 1.57 -10 8 8 58.40 3.04 -10 8 8 54.89 6.91 10 8 -8 58.34 2.52 10 8 -8 68.00 2.67 -10 8 7 1154.06 34.55 -10 8 7 1116.89 34.51 10 8 -7 1116.79 34.40 -10 8 6 24.17 2.58 -10 8 6 9.63 2.36 10 8 -6 19.11 1.83 -10 8 6 9.65 1.65 -10 8 6 5.41 5.91 -10 8 6 12.54 2.05 -10 8 5 230.06 7.34 -10 8 5 217.79 7.29 -10 8 5 208.89 7.08 10 8 -5 213.40 7.11 -10 8 5 233.64 10.12 10 8 -5 247.84 8.38 -10 8 5 233.32 7.23 -10 8 4 24.04 2.36 10 8 -4 20.77 1.94 -10 8 4 22.70 2.24 10 8 -4 24.34 1.81 -10 8 4 23.26 1.76 10 8 -4 17.75 3.51 -10 8 4 18.90 5.22 -10 8 4 16.89 1.89 10 8 -3 33.84 2.18 -10 8 3 33.18 2.56 -10 8 3 36.93 2.49 10 8 -3 36.26 2.06 -10 8 3 36.05 2.04 10 8 -3 30.82 2.16 10 8 -3 33.39 3.93 -10 8 3 28.06 5.47 -10 8 3 32.71 2.10 -10 8 2 84.76 3.57 10 8 -2 80.78 3.31 -10 8 2 96.21 3.58 10 8 -2 89.08 3.28 -10 8 2 89.90 3.24 10 8 -2 81.43 3.29 -10 8 2 75.47 6.16 10 8 -2 75.70 5.13 -10 8 2 74.59 3.23 10 8 -1 55.24 2.57 -10 8 1 56.77 2.91 -10 8 1 62.88 2.95 -10 8 1 50.17 2.53 10 8 -1 50.04 2.58 10 8 -1 49.44 2.58 -10 8 1 59.29 5.55 10 8 -1 63.91 4.77 -10 8 1 55.29 2.51 -10 8 0 715.39 22.00 10 8 0 723.46 21.99 -10 8 0 723.88 22.07 10 8 0 695.56 21.97 10 8 0 695.15 21.98 -10 8 0 714.30 21.99 -10 8 0 698.91 23.84 10 8 0 714.37 21.95 -10 8 0 704.18 21.97 -10 8 -1 581.13 18.58 10 8 1 600.39 18.56 -10 8 -1 620.02 18.66 -10 8 -1 602.34 18.58 10 8 1 572.59 18.55 -10 8 -1 629.38 20.52 10 8 1 608.31 18.55 -10 8 -2 12.00 1.88 10 8 2 10.57 1.85 -10 8 -2 13.95 2.12 10 8 2 10.77 1.80 -10 8 -2 13.89 2.24 10 8 2 11.43 1.77 10 8 3 46.48 2.29 -10 8 -3 38.11 2.40 -10 8 -3 43.60 2.56 10 8 3 43.89 2.35 -10 8 -3 38.26 2.36 10 -8 3 43.08 7.71 10 8 3 50.16 2.31 -10 8 -4 201.72 6.98 -10 8 -4 214.77 7.14 10 8 4 218.60 7.02 -10 8 -4 210.53 7.05 10 8 4 201.53 7.03 10 -8 4 202.26 11.23 10 8 4 230.09 7.07 10 8 4 223.54 6.85 10 8 5 130.44 4.59 -10 8 -5 132.06 4.79 10 8 5 129.57 4.66 -10 8 -5 131.62 4.66 10 8 5 141.57 8.13 10 8 5 133.86 4.66 10 8 5 132.60 4.40 10 8 6 111.80 4.07 -10 8 -6 107.25 4.28 -10 8 -6 99.04 4.14 10 8 6 109.32 4.18 10 8 6 122.67 8.23 10 -8 6 111.35 8.66 10 8 6 118.25 3.90 10 8 6 119.99 4.17 10 8 7 891.09 27.67 -10 8 -7 881.06 27.73 -10 8 -7 863.84 27.72 10 8 7 873.21 27.71 10 -8 7 842.63 30.20 10 8 7 926.00 27.63 10 8 7 935.07 27.76 10 8 8 49.88 2.49 -10 8 -8 45.53 2.73 10 8 8 50.67 2.65 -10 8 -8 46.28 2.58 10 8 8 45.02 7.60 10 -8 8 45.67 7.01 10 8 8 49.48 2.66 10 8 8 52.96 2.33 10 8 9 264.00 8.61 -10 8 -9 270.31 8.71 10 8 9 260.00 8.68 -10 8 -9 262.34 8.69 10 8 9 275.38 13.19 10 -8 9 264.47 11.96 10 8 9 277.89 8.76 10 8 9 274.85 8.59 10 8 10 10.59 1.79 -10 8 -10 10.73 2.01 10 8 10 9.04 1.63 -10 8 -10 9.73 1.81 10 8 10 9.11 1.90 10 8 10 13.07 7.50 -10 8 -10 5.17 6.56 -10 -8 -10 13.57 5.19 10 8 10 10.37 2.04 -10 8 -11 1.47 1.97 10 8 11 0.06 1.62 -10 8 -11 1.19 1.76 10 8 11 -0.62 1.92 -10 -8 -11 4.54 5.30 10 8 11 -0.19 7.92 -10 8 -11 0.35 6.78 10 8 11 2.62 2.04 -10 8 -12 132.32 4.81 10 8 12 138.19 4.73 10 8 12 143.80 4.84 -10 8 -12 142.16 4.80 -10 8 -12 124.72 9.65 10 8 12 127.96 4.97 10 8 12 124.15 4.71 -10 8 -13 6.48 2.00 10 8 13 11.63 1.86 10 8 13 10.64 1.80 -10 8 -13 8.07 1.90 10 8 13 8.21 2.05 10 8 13 4.20 8.53 -10 8 -13 18.91 7.59 10 8 13 7.20 2.20 -10 8 -14 7.66 1.95 10 8 14 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12 -6 16.00 2.00 -10 12 6 19.62 7.40 -10 12 6 14.42 3.32 -10 12 5 63.80 3.36 10 12 -5 64.32 3.28 10 12 -5 61.63 2.73 10 12 -5 70.32 2.98 -10 12 5 53.87 7.98 -10 12 5 64.22 4.03 10 12 -4 27.24 2.59 -10 12 4 31.90 2.75 -10 12 4 24.61 7.30 -10 12 4 32.84 3.47 10 12 -3 48.13 2.95 -10 12 3 54.42 3.15 -10 12 3 42.81 7.48 -10 12 3 52.77 3.78 10 12 -2 131.96 4.83 -10 12 2 123.65 4.94 -10 12 2 130.73 9.10 -10 12 2 128.37 5.43 10 12 -1 104.52 4.30 -10 12 1 106.29 4.46 -10 12 1 102.97 4.59 10 12 0 54.73 3.18 -10 12 0 67.91 3.47 10 -12 0 46.75 10.24 -10 12 0 54.68 3.57 10 12 1 344.23 11.26 -10 12 -1 349.72 11.34 10 12 1 346.41 13.98 -10 12 -1 371.37 11.58 -10 12 -1 346.39 11.45 10 12 2 60.82 3.23 -10 12 -2 80.22 3.59 10 12 2 60.62 3.21 10 12 2 63.92 6.91 10 -12 2 49.98 9.97 -10 12 -2 79.97 4.03 -10 12 -2 58.23 3.60 10 12 3 79.07 3.44 -10 12 -3 73.64 3.65 10 12 3 81.56 3.48 10 12 3 86.58 7.31 -10 12 -3 87.50 4.02 -10 12 -3 75.72 3.77 10 12 4 11.55 6.19 10 -12 4 20.41 8.44 -10 12 -4 1.55 2.78 10 12 5 67.09 7.50 10 -12 5 65.01 8.83 10 12 6 53.75 7.28 10 -12 6 58.31 8.12 10 12 7 19.82 7.06 10 12 9 8.09 2.07 -10 12 -9 8.47 2.23 10 12 9 9.04 2.19 10 12 9 9.83 1.91 -10 12 -9 8.79 2.19 -10 12 -9 9.05 8.18 10 12 9 11.22 2.36 -10 12 -9 6.87 2.62 -10 12 -10 2.43 2.14 10 12 10 2.62 1.84 -10 12 -10 4.77 2.09 10 12 10 4.70 2.15 -10 12 -10 5.28 8.16 10 12 10 2.45 2.24 -10 12 -10 2.79 2.57 -10 12 -11 54.39 2.96 -10 12 -11 62.00 3.00 10 12 11 66.09 3.06 10 12 11 62.74 2.84 -10 12 -11 66.38 9.24 10 12 11 63.07 3.17 -10 12 -11 50.05 3.37 -10 12 -12 8.58 2.04 10 12 12 12.35 1.89 -10 12 -12 10.12 2.06 -10 12 -12 9.71 8.37 -10 12 -12 6.44 2.56 10 12 12 11.17 2.33 -10 12 -13 1.29 1.87 10 12 13 2.96 1.78 -10 12 -13 1.82 1.92 -10 12 -13 5.57 8.36 10 12 13 3.18 2.23 -10 12 -13 1.64 2.43 -10 12 -14 2.67 1.87 10 12 14 6.81 1.81 10 12 14 3.94 2.13 -10 12 -14 5.21 2.43 10 12 15 12.81 1.81 -10 12 -15 11.84 1.87 10 12 15 9.70 2.09 -10 12 -15 7.45 2.40 10 12 16 -0.98 1.66 10 12 16 -1.47 1.97 -10 12 -16 0.83 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73.38 2.83 12 4 3 64.98 3.41 12 -4 3 66.68 3.45 12 -4 3 56.80 6.62 12 4 3 65.52 2.62 12 4 3 65.35 2.79 12 4 4 24.84 1.76 12 4 4 26.98 1.80 12 -4 4 27.57 1.33 12 4 4 27.43 1.31 12 4 4 21.90 1.81 12 4 4 23.52 1.57 12 -4 4 24.60 1.53 12 4 5 27.47 1.82 12 4 5 28.25 1.37 12 4 5 27.78 1.85 12 -4 5 25.35 1.40 12 -4 5 29.17 5.85 12 4 5 28.71 1.92 12 4 5 25.07 1.66 12 -4 5 24.26 1.59 12 4 6 60.30 2.55 12 4 6 56.60 2.21 12 4 6 56.71 2.54 12 -4 6 54.47 2.24 12 -4 6 58.55 6.33 12 4 6 67.99 2.66 12 4 6 69.80 2.48 12 -4 6 67.65 2.39 -12 4 -7 176.97 5.89 12 4 7 177.71 5.79 12 -4 7 166.74 5.63 12 4 7 164.62 5.61 12 4 7 173.40 5.78 12 -4 7 183.34 9.09 12 4 7 189.92 5.87 12 4 7 185.52 5.77 12 -4 7 189.35 5.72 12 4 8 492.70 15.01 12 -4 8 496.46 15.02 12 4 8 487.70 15.09 -12 4 -8 474.48 15.13 12 -4 8 481.75 15.05 12 4 8 481.82 15.15 12 4 8 475.29 15.09 12 -4 9 20.01 1.50 12 4 9 22.13 1.44 12 4 9 22.28 1.82 -12 4 -9 21.63 2.15 12 -4 9 21.90 1.71 12 4 9 23.04 1.77 -12 -4 -9 26.22 1.74 12 4 9 25.97 2.05 -12 4 -9 26.61 1.67 12 -4 10 370.73 10.89 12 4 10 353.85 10.94 12 4 10 365.88 10.87 -12 4 -10 337.40 11.00 -12 4 -10 334.30 10.92 -12 -4 -10 339.82 10.94 12 4 10 335.83 11.02 12 4 10 337.47 10.96 12 -4 10 344.70 10.92 -12 4 -11 19.62 2.05 12 4 11 19.77 1.68 12 4 11 18.88 1.39 12 -4 11 16.31 1.42 -12 4 -11 27.16 6.64 12 -4 11 24.59 1.67 12 4 11 23.68 1.73 -12 4 -11 25.59 1.62 -12 -4 -11 27.06 1.72 12 4 11 23.58 1.98 -12 4 -12 97.56 3.60 -12 4 -12 100.99 3.75 12 -4 12 94.73 3.43 12 4 12 94.46 3.39 12 4 12 91.49 3.52 -12 4 -12 105.78 8.57 -12 4 -12 101.87 3.54 -12 -4 -12 106.92 3.61 12 -4 12 97.73 3.55 12 4 12 96.42 3.75 12 4 12 95.61 3.60 -12 4 -13 3.43 1.67 12 4 13 3.96 1.62 -12 4 -13 0.85 1.98 12 -4 13 2.46 1.30 12 4 13 2.53 1.48 12 4 13 3.61 1.21 -12 4 -13 3.31 6.67 12 -4 13 0.93 1.55 -12 4 -13 2.67 1.46 -12 -4 -13 3.64 1.58 12 4 13 2.79 1.87 -12 4 -14 25.02 1.91 -12 4 -14 29.17 2.30 12 4 14 22.88 1.83 12 -4 14 25.88 1.70 12 4 14 27.04 1.63 -12 4 -14 22.66 7.05 -12 4 -14 24.66 1.86 -12 -4 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15.86 6.47 12 6 -19 8.04 5.63 12 -6 -19 7.99 4.94 -12 6 19 12.21 2.69 12 -6 -19 7.65 3.21 12 6 -19 7.27 2.83 -12 6 18 87.98 3.56 12 6 -18 80.24 3.18 12 6 -18 89.07 3.60 12 -6 -18 84.38 3.07 12 6 -18 67.66 2.91 12 -6 -18 74.20 2.95 12 -6 -18 80.60 4.19 12 6 -18 76.99 3.90 12 6 -18 65.85 6.46 12 -6 -18 85.88 6.14 12 -6 -18 63.60 7.06 12 6 -17 14.91 1.88 12 -6 -17 18.96 1.72 12 6 -17 11.58 2.35 -12 6 17 22.20 2.43 12 6 -17 13.59 1.47 12 -6 -17 14.49 1.54 12 -6 -17 25.01 4.80 12 -6 -17 15.01 5.71 12 6 -17 10.24 5.08 12 -6 -17 13.82 3.00 12 6 -17 12.13 2.67 -12 6 16 8.03 2.22 12 6 -16 5.26 1.70 12 6 -16 4.29 2.25 12 -6 -16 7.87 1.39 12 6 -16 7.45 1.31 12 -6 -16 6.80 1.52 12 -6 -16 4.96 4.45 12 -6 -16 1.74 5.09 12 6 -16 11.19 4.72 12 -6 -16 0.73 2.66 12 6 -16 0.78 2.39 12 6 -15 0.83 2.19 12 6 -15 3.56 1.69 12 6 -15 3.78 1.32 12 -6 -15 4.58 1.41 12 -6 -15 7.05 1.51 12 -6 -15 12.39 4.39 12 6 -15 0.64 4.45 12 -6 -15 3.74 4.93 12 -6 -15 6.02 2.58 12 6 -15 2.72 2.37 12 6 -14 1.00 1.58 12 6 -14 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12 -6 -9 58.95 5.59 12 -6 -9 54.39 3.06 12 6 -9 76.04 2.68 12 -6 -9 75.27 2.73 12 6 -8 119.56 3.82 -12 6 8 126.54 4.17 12 -6 -8 107.57 3.77 12 6 -8 118.92 3.81 12 6 -8 105.39 3.73 12 6 -8 106.55 5.91 12 -6 -8 111.70 6.17 12 6 -8 115.38 5.17 12 6 -8 109.88 3.93 12 -6 -8 111.61 4.00 12 -6 -8 106.26 5.44 -12 6 8 104.46 7.57 -12 6 7 29.50 2.42 12 -6 -7 27.88 1.62 -12 6 7 28.14 1.82 12 6 -7 28.05 1.81 12 6 -7 29.27 1.55 12 6 -7 48.15 4.33 12 -6 -7 47.82 4.68 -12 6 7 35.92 6.14 12 6 -7 32.28 1.87 12 -6 -7 32.11 2.04 -12 6 7 43.13 2.03 -12 6 6 1969.31 58.55 12 6 -6 2034.40 58.55 12 6 -6 1832.92 58.41 12 -6 -6 1891.84 58.42 -12 6 6 1928.21 58.45 12 6 -6 1925.47 58.46 12 6 -6 1881.16 59.41 12 -6 -6 1965.55 59.50 -12 6 6 1836.79 60.23 12 -6 -6 1964.21 58.47 12 6 -6 1868.45 58.45 -12 6 6 1905.74 58.48 -12 6 5 15.00 2.36 12 6 -5 8.02 2.01 12 6 -5 12.00 1.71 12 6 -5 17.61 1.28 -12 6 5 19.21 1.72 12 -6 -5 18.24 1.37 -12 6 5 11.58 5.48 12 -6 -5 14.31 3.98 12 6 -5 15.93 3.63 12 -6 -5 10.82 1.76 12 6 -5 9.21 1.60 -12 6 5 17.21 1.80 12 6 -4 51.24 2.50 -12 6 4 54.63 2.77 12 6 -4 56.19 1.92 12 -6 -4 55.35 1.97 12 6 -4 54.08 2.27 -12 6 4 58.06 2.31 12 6 -4 37.78 3.21 12 6 -4 34.90 3.71 -12 6 4 42.23 5.74 12 -6 -4 44.24 4.13 12 6 -4 41.09 2.07 -12 6 4 42.94 2.31 12 -6 -4 42.66 2.18 -12 6 3 547.35 16.56 12 6 -3 557.06 16.50 12 6 -3 498.19 16.31 12 -6 -3 513.54 16.32 -12 6 3 530.50 16.45 12 6 -3 530.75 16.42 12 -6 -3 574.91 17.35 12 6 -3 573.21 17.27 -12 6 3 570.67 18.44 12 6 -3 585.06 17.12 12 -6 -3 538.33 16.38 -12 6 3 563.37 16.44 -12 6 2 56.24 2.74 12 6 -2 58.97 2.46 -12 6 2 61.52 5.49 12 6 -2 56.01 3.44 12 -6 -2 63.96 3.68 12 6 -2 65.27 3.90 12 6 -2 47.61 2.28 12 6 -2 47.95 1.84 12 -6 -2 49.04 1.89 -12 6 2 50.20 2.36 12 6 -1 306.48 8.96 -12 6 1 295.95 9.06 -12 6 1 298.18 8.94 12 6 -1 269.72 8.70 12 -6 -1 265.22 8.71 12 6 -1 291.47 8.90 12 6 -1 328.29 10.31 12 6 -1 293.41 9.68 -12 6 1 302.93 11.16 12 -6 -1 302.36 9.77 -12 6 0 206.34 7.03 12 6 0 214.02 6.90 12 6 0 204.10 6.85 -12 6 0 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0.001268 0.000341 0.001283 0.0000 0.0035 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=99.9; max=100.1; aver:100.0 TEMP -173 SIZE 0.07 0.12 0.12 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 10187 _shelx_fab_file ; -41 1 2 0.1124 0.5712 -41 1 3 2.1123 -1.7261 -41 1 4 6.1613 -0.1457 -41 1 5 -6.6423 -0.5747 -41 1 6 -2.6693 0.7033 -41 1 7 -6.0223 -0.1325 -41 1 8 -3.8948 0.5263 -41 1 9 -4.5081 -0.2951 -41 1 10 -1.3578 0.6676 -41 1 11 -1.8169 1.0008 -41 1 12 0.4860 0.1541 -40 0 2 6.1238 1.0311 -40 0 4 5.1389 0.0644 -40 0 6 1.2178 -1.0785 -40 0 8 1.5499 -1.1767 -40 0 10 -6.5757 0.4752 -40 0 12 0.9714 0.4034 -40 0 14 2.2580 -1.1192 -40 0 16 -1.9639 1.2969 -40 2 1 -0.8697 0.3761 -40 2 2 -2.7930 -0.9244 -40 2 3 -1.7709 -1.4052 -40 2 4 -6.8584 -0.0816 -40 2 5 0.4220 -0.0537 -40 2 6 -0.4201 -0.0999 -40 2 7 -2.3185 -0.9386 -40 2 8 0.9906 -0.4146 -40 2 9 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3 5 -1.9858 0.0095 33 3 6 -2.3051 -0.1846 33 3 7 -6.1046 -0.5237 33 3 8 -0.3832 0.0447 33 3 9 3.5675 -0.7802 33 3 10 2.4500 0.4736 33 3 11 3.2845 0.7042 33 3 12 -0.9844 0.0224 33 3 13 2.4900 0.1690 33 3 14 -1.4105 0.6150 33 3 15 0.2193 -0.7208 33 5 0 -0.3494 0.2475 33 5 1 5.3239 0.0008 33 5 2 -1.3673 -0.0244 33 5 3 0.5245 -0.3302 33 5 4 0.7683 0.1219 33 5 5 -1.7572 0.1688 33 5 6 -0.8891 -0.2958 33 5 7 -0.8441 0.1617 33 5 8 1.1221 -0.1857 33 5 9 3.1650 -0.4690 33 5 10 -0.5575 -0.0659 33 5 11 -0.7767 -0.1202 33 5 12 0.0386 -0.6751 33 5 13 2.3272 -0.7610 33 7 0 6.0489 1.0015 33 7 1 -1.5542 0.4342 33 7 2 3.0764 0.7461 33 7 3 1.6438 0.1834 33 7 4 5.0831 0.8581 33 7 5 6.3234 0.6661 33 7 6 0.8065 0.2928 33 7 7 0.9072 1.1375 33 7 8 -4.7075 0.2021 33 7 9 2.5370 0.2611 33 7 10 -3.0515 1.2686 33 7 11 -0.8604 -0.1268 33 9 0 -0.9833 0.2863 33 9 1 -9.9740 -0.4246 33 9 2 -2.5432 0.4766 33 9 3 3.8389 -0.4474 33 9 4 -0.4757 0.3269 33 9 5 -3.3341 -1.3386 33 9 6 4.5480 -0.3275 34 0 0 -7.7519 0.4092 34 0 2 1.1950 -5.2244 34 0 4 0.1158 -0.9889 34 0 6 -3.2807 -2.2116 34 0 8 4.5434 -5.4277 34 0 10 1.8208 -5.9070 34 0 12 -6.9384 -0.3913 34 0 14 0.5746 -0.7476 34 2 0 2.6099 0.2459 34 2 1 -4.1510 0.4864 34 2 2 -6.3567 -0.2404 34 2 3 -4.4117 1.2573 34 2 4 0.1541 -0.1539 34 2 5 0.0159 -0.2688 34 2 6 6.3799 0.1319 34 2 7 2.0492 0.6204 34 2 8 -1.4402 -1.2132 34 2 9 -0.6517 -0.9445 34 2 10 -1.0684 -0.9127 34 2 11 0.7656 0.4676 34 2 12 2.0873 -0.3898 34 2 13 -0.1756 -0.5480 34 2 14 2.8793 0.4988 34 4 0 4.8664 -0.0796 34 4 1 2.6789 -1.2598 34 4 2 -5.6824 -0.6063 34 4 3 1.6202 -0.7132 34 4 4 2.3361 0.0781 34 4 5 0.7575 0.4003 34 4 6 2.1116 0.8785 34 4 7 9.3625 -0.6817 34 4 8 0.8765 0.4317 34 4 9 1.4945 0.0250 34 4 10 1.3661 0.4361 34 4 11 2.5305 0.6956 34 4 12 0.3706 -0.8114 34 4 13 -0.7687 -0.1823 34 6 0 4.2222 0.5060 34 6 1 -4.0949 0.0856 34 6 2 -1.8148 0.1078 34 6 3 -0.6805 -0.0554 34 6 4 1.7288 1.4866 34 6 5 0.9808 0.4312 34 6 6 -1.5392 0.9231 34 6 7 7.1886 0.5590 34 6 8 1.4220 0.8107 34 6 9 -0.9372 0.0245 34 6 10 -5.4811 -0.4548 34 6 11 2.1041 -0.4966 34 8 0 3.4989 -0.4849 34 8 1 0.3379 0.3816 34 8 2 -2.9977 -0.0228 34 8 3 -2.2580 -0.2759 34 8 4 5.0010 0.6330 34 8 5 -8.1260 -0.7681 34 8 6 -0.8718 1.0091 34 8 7 -2.4800 -1.2642 34 10 0 1.5221 1.1803 35 1 0 4.1497 1.5338 35 1 1 13.0232 0.6920 35 1 2 2.6635 1.2778 35 1 3 -1.3433 -0.0680 35 1 4 -2.9534 0.3769 35 1 5 3.2646 -0.8689 35 1 6 -5.4151 0.4484 35 1 7 -3.2690 1.1815 35 1 8 0.8145 0.8914 35 1 9 3.4290 0.9406 35 1 10 -0.5143 -0.5264 35 1 11 -3.6488 0.5933 35 1 12 2.1973 -0.6440 35 1 13 1.6108 1.6409 35 3 0 2.9500 -0.0957 35 3 1 0.0848 -1.2009 35 3 2 -3.2998 0.0855 35 3 3 -3.3928 -0.9149 35 3 4 2.7835 -0.6669 35 3 5 6.9010 -0.3813 35 3 6 -3.0568 -0.0591 35 3 7 -3.2340 -0.6152 35 3 8 0.4519 0.0501 35 3 9 -2.8999 0.0160 35 3 10 2.3732 0.5426 35 3 11 -2.6499 0.3396 35 3 12 2.4445 -0.2916 35 5 0 0.9850 0.0481 35 5 1 4.0834 0.5533 35 5 2 -1.7345 0.0588 35 5 3 -1.7657 0.2860 35 5 4 0.2934 -0.1360 35 5 5 1.6170 0.4138 35 5 6 -1.5103 -0.5779 35 5 7 -5.5203 -0.0697 35 5 8 -0.0377 0.3445 35 5 9 -1.8271 0.1535 35 5 10 4.2003 -0.5154 35 7 0 -4.7326 -0.7965 35 7 1 3.7783 0.2460 35 7 2 -0.6436 -0.2280 35 7 3 -7.9862 0.0219 35 7 4 -1.6258 -0.3340 35 7 5 1.4836 0.3052 35 7 6 2.2125 -0.7915 35 7 7 -2.6950 0.7766 35 9 0 0.6987 -0.3326 35 9 1 0.5128 0.5581 36 0 0 -8.7429 -0.2166 36 0 2 -6.9682 0.0046 36 0 4 3.6717 2.8071 36 0 6 0.7627 3.2431 36 0 8 -4.3449 0.3167 36 0 10 1.9108 0.5654 36 2 0 2.1003 0.6604 36 2 1 2.4097 1.3475 36 2 2 -0.1863 -0.3564 36 2 3 -1.0455 0.2258 36 2 4 0.3346 0.5726 36 2 5 1.0226 -0.1996 36 2 6 2.2630 0.2275 36 2 7 -3.5124 -0.9830 36 2 8 1.8688 -0.8597 36 2 9 4.7722 -0.8528 36 2 10 0.2297 1.6909 36 2 11 0.3912 1.5201 36 4 0 4.9609 0.1196 36 4 1 4.2979 -0.6463 36 4 2 -1.8389 -0.4437 36 4 3 0.9384 0.6409 36 4 4 2.6279 0.3506 36 4 5 -7.2330 -0.0176 36 4 6 -3.3911 0.2572 36 4 7 0.9882 -0.7045 36 4 8 2.8723 0.2091 36 4 9 -1.4733 0.6529 36 4 10 -2.1956 -0.1348 36 6 0 2.1345 -0.3870 36 6 1 -4.0160 -0.5977 36 6 2 1.1190 -0.0291 36 6 3 -3.7609 0.1401 36 6 4 4.1236 -0.5639 36 6 5 -5.2219 0.0140 36 6 6 -5.4707 0.0642 36 6 7 4.1220 0.6396 36 8 0 2.4107 -0.2044 36 8 1 -0.2758 -0.8217 36 8 2 -7.6896 -0.2190 37 1 0 0.8727 1.0356 37 1 1 -4.5063 1.0939 37 1 2 4.6655 1.1723 37 1 3 -0.8274 0.0108 37 1 4 2.1349 0.0561 37 1 5 0.8654 1.1041 37 1 6 -4.6015 1.1465 37 1 7 -2.8396 0.5389 37 1 8 0.2519 0.3153 37 1 9 2.1657 0.8532 37 3 0 -1.1409 -0.4744 37 3 1 0.1629 -0.2530 37 3 2 -0.6627 -1.0568 37 3 3 -1.6893 0.2854 37 3 4 -2.1043 -0.1493 37 3 5 -0.6307 0.2834 37 3 6 -0.0900 -0.8836 37 3 7 1.2498 -0.1007 37 3 8 0.2582 0.7099 37 5 0 3.1003 -0.4817 37 5 1 0.4537 -0.5478 37 5 2 -0.6764 -0.3237 37 5 3 -4.9390 0.6473 37 5 4 -0.5230 -0.4932 37 5 5 8.0102 0.6488 37 5 6 -1.1090 0.2510 37 7 0 -3.8865 0.1983 37 7 1 6.0485 0.0188 37 7 2 3.4083 1.2800 38 0 0 0.2539 -1.2179 38 0 2 -2.5111 0.0124 38 0 4 -0.4358 1.8020 38 0 6 4.3749 2.6721 38 0 8 2.0748 -0.9583 38 2 0 3.5342 -0.3094 38 2 1 -0.4852 0.0188 38 2 2 -2.2076 -0.1491 38 2 3 -1.6740 -0.9409 38 2 4 -3.8395 0.4211 38 2 5 3.5324 -0.5869 38 2 6 -2.8337 -0.2750 38 2 7 -5.5658 -2.1558 38 4 0 4.0916 -0.0197 38 4 1 0.1799 0.3348 38 4 2 0.0258 0.6200 38 4 3 -1.3068 0.7624 38 4 4 0.5447 -0.1565 38 4 5 -0.5476 -0.6737 38 6 0 -2.0877 -0.6822 38 6 1 8.6475 0.1499 39 1 0 -1.9043 -0.5523 39 1 1 -2.8166 1.2824 39 1 2 -2.2564 -0.6325 39 1 3 5.8302 0.2425 39 1 4 3.4449 -1.7965 39 1 5 1.7335 -0.0594 39 3 0 -1.6139 0.1975 39 3 1 -2.6560 0.3243 39 3 2 6.9231 0.0792 39 3 3 5.0470 0.0658 39 3 4 -1.1960 0.5022 39 5 0 0.0360 0.3676 40 0 0 -3.3894 -1.0435 40 0 2 -5.1061 -1.5751 40 2 0 3.0697 -0.7721 40 2 1 -1.5985 -0.0731 40 2 2 2.5342 0.5827 0 0 0 0.0 0.0 ; _shelx_fab_checksum 79045 _olex2_date_sample_data_collection 2024-02-06 _olex2_date_sample_submission 2024-02-06 _olex2_submission_original_sample_id 4_10_96a _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 3.004 _oxdiff_exptl_absorpt_empirical_full_min 0.356 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 0.97664(9) 0.3511(2) 0.86572(6) 0.0921(8) Uani 0.4964 1 d D . P A 1 I305 I 0.8796(2) 0.2691(3) 0.9388(2) 0.219(3) Uani 0.4964 1 d D . P A 1 I403 I 0.6105(3) 0.2577(4) 0.5944(5) 0.242(4) Uani 0.41(2) 1 d D . P B 1 I404 I 0.6499(3) 0.4100(10) 0.4794(3) 0.179(3) Uani 0.41(2) 1 d D . P B 1 I401 I 0.26932(11) 0.73404(18) 0.70817(12) 0.1222(9) Uani 0.438(3) 1 d D . P C 1 Zn33 Zn 0.9197(2) 0.3821(5) 0.9059(3) 0.164(4) Uani 0.4964 1 d D . P A 1 I402 I 0.37548(10) 0.65759(15) 0.80636(8) 0.1159(9) Uani 0.438(3) 1 d D . P C 1 Zn42 Zn 0.62812(16) 0.4026(5) 0.5544(3) 0.126(3) Uani 0.41(2) 1 d D . P B 1 Zn41 Zn 0.33059(18) 0.6391(4) 0.73054(18) 0.0957(15) Uani 0.438(3) 1 d D . P C 1 N302 N 0.4625(3) 0.6443(5) 0.5846(3) 0.093(2) Uani 1 1 d . . . . . N308 N 0.7803(2) 0.5532(4) 0.7254(3) 0.101(3) Uani 1 1 d . . . . . N310 N 0.8188(2) 0.6808(4) 0.7488(3) 0.097(3) Uani 1 1 d . . . . . N305 N 0.4369(3) 1.0207(6) 0.4517(3) 0.100(3) Uani 1 1 d . . . . . N303 N 0.4280(3) 0.7770(5) 0.5604(3) 0.091(2) Uani 1 1 d . . . . . N304 N 0.4809(2) 0.7285(5) 0.5255(3) 0.092(2) Uani 1 1 d . . . . . N306 N 0.5813(3) 0.4890(6) 0.5494(5) 0.121(4) Uani 1 1 d D . . . . N312 N 0.8808(2) 0.4508(5) 0.8588(3) 0.095(2) Uani 1 1 d D . . . . N309 N 0.7663(3) 0.6889(5) 0.6867(3) 0.103(3) Uani 1 1 d . . . . . C308 C 0.4845(3) 0.6607(6) 0.5536(4) 0.091(3) Uani 1 1 d . . . . . C309 C 0.4492(3) 0.8712(6) 0.5048(4) 0.090(3) Uani 1 1 d . . . . . C316 C 0.5166(3) 0.5990(6) 0.5518(4) 0.088(3) Uani 1 1 d . . . . . C313 C 0.4732(3) 0.8895(6) 0.4754(4) 0.083(3) Uani 1 1 d . . . . . H313 H 0.494174 0.850147 0.472747 0.100 Uiso 1 1 calc R U . . . N311 N 0.8130(4) 1.0037(6) 0.7215(5) 0.131(4) Uani 1 1 d . . . . . C326 C 0.8102(3) 0.5938(6) 0.7530(4) 0.095(3) Uani 1 1 d . . . . . C321 C 0.7309(3) 0.5588(6) 0.6588(4) 0.099(3) Uani 1 1 d . . . . . N307 N 0.6709(3) 0.4699(5) 0.6007(4) 0.128(4) Uani 1 1 d D . . . . C307 C 0.4525(3) 0.7881(6) 0.5321(4) 0.088(3) Uani 1 1 d . . . . . C306 C 0.4345(3) 0.7040(6) 0.5861(4) 0.098(3) Uani 1 1 d . . . . . C312 C 0.4671(3) 0.9653(8) 0.4493(4) 0.097(3) Uani 1 1 d . . . . . H312 H 0.484458 0.978552 0.429353 0.116 Uiso 1 1 calc R U . . . C332 C 0.8497(4) 0.4127(6) 0.8313(4) 0.109(4) Uani 1 1 d . . . . . H332 H 0.843353 0.353242 0.837745 0.131 Uiso 1 1 calc R U . . . C303 C 0.4087(4) 0.6904(7) 0.6182(4) 0.099(3) Uani 1 1 d . . . . . C324 C 0.7598(3) 0.6026(7) 0.6922(4) 0.105(4) Uani 1 1 d . . . . . C327 C 0.8008(3) 0.8220(6) 0.7168(4) 0.105(4) Uani 1 1 d . . . . . C320 C 0.7071(4) 0.6016(7) 0.6238(4) 0.122(5) Uani 1 1 d . . . . . H320 H 0.710521 0.663413 0.619263 0.146 Uiso 1 1 calc R U . . . N301 N 0.3553(6) 0.6580(7) 0.6761(6) 0.165(6) Uani 1 1 d D . . . . C333 C 0.8274(3) 0.4518(6) 0.7960(4) 0.114(4) Uani 1 1 d . . . . . H333 H 0.807587 0.419886 0.776120 0.137 Uiso 1 1 calc R U . . . C334 C 0.8345(3) 0.5437(6) 0.7894(3) 0.092(3) Uani 1 1 d . . . . . C318 C 0.5664(3) 0.5346(8) 0.5150(5) 0.108(3) Uani 1 1 d . . . . . H318 H 0.576696 0.529007 0.488288 0.129 Uiso 1 1 calc R U . . . C317 C 0.5349(3) 0.5930(7) 0.5161(5) 0.112(4) Uani 1 1 d . . . . . H317 H 0.525975 0.629903 0.490723 0.135 Uiso 1 1 calc R U . . . C325 C 0.7961(3) 0.7249(6) 0.7167(4) 0.102(3) Uani 1 1 d . . . . . C319 C 0.6781(4) 0.5548(7) 0.5949(5) 0.122(5) Uani 1 1 d . . . . . H319 H 0.662889 0.585193 0.570051 0.146 Uiso 1 1 calc R U . . . C310 C 0.4176(4) 0.9235(9) 0.5071(4) 0.119(4) Uani 1 1 d . . . . . H310 H 0.398649 0.906352 0.524435 0.143 Uiso 1 1 calc R U . . . C304 C 0.4181(5) 0.6234(13) 0.6518(7) 0.169(7) Uani 1 1 d . . . . . H304 H 0.441122 0.587338 0.655124 0.202 Uiso 1 1 calc R U . . . C311 C 0.4137(5) 1.0085(9) 0.4816(6) 0.133(5) Uani 1 1 d . . . . . H311 H 0.395270 1.052629 0.486407 0.160 Uiso 1 1 calc R U . . . C322 C 0.7224(4) 0.4675(7) 0.6636(5) 0.131(5) Uani 1 1 d . . . . . H322 H 0.737813 0.433774 0.687145 0.157 Uiso 1 1 calc R U . . . C305 C 0.3892(6) 0.6158(12) 0.6801(7) 0.157(7) Uani 1 1 d . . . . . H305 H 0.395336 0.575482 0.704558 0.188 Uiso 1 1 calc R U . . . C336 C 0.8855(4) 0.5360(7) 0.8541(5) 0.136(6) Uani 1 1 d . . . . . H336 H 0.904992 0.566188 0.875227 0.164 Uiso 1 1 calc R U . . . C328 C 0.7768(5) 0.8791(7) 0.6884(6) 0.157(7) Uani 1 1 d . . . . . H328 H 0.754718 0.857063 0.667661 0.189 Uiso 1 1 calc R U . . . C323 C 0.6922(4) 0.4274(8) 0.6344(5) 0.142(6) Uani 1 1 d . . . . . H323 H 0.686473 0.366597 0.638927 0.171 Uiso 1 1 calc R U . . . C329 C 0.7855(6) 0.9718(9) 0.6905(6) 0.160(7) Uani 1 1 d . . . . . H329 H 0.770979 1.010732 0.668792 0.192 Uiso 1 1 calc R U . . . C331 C 0.8320(5) 0.8617(8) 0.7465(5) 0.138(5) Uani 1 1 d . . . . . H331 H 0.850949 0.825792 0.765358 0.166 Uiso 1 1 calc R U . . . C335 C 0.8634(4) 0.5841(8) 0.8193(5) 0.145(6) Uani 1 1 d . . . . . H335 H 0.868372 0.645813 0.816424 0.174 Uiso 1 1 calc R U . . . C330 C 0.8353(6) 0.9524(8) 0.7483(7) 0.159(6) Uani 1 1 d . . . . . H330 H 0.855193 0.978085 0.770722 0.191 Uiso 1 1 calc R U . . . C315 C 0.5343(5) 0.5485(12) 0.5894(6) 0.161(7) Uani 1 1 d . . . . . H315 H 0.525053 0.553818 0.616824 0.193 Uiso 1 1 calc R U . . . C301 C 0.3502(7) 0.7199(11) 0.6448(6) 0.154(6) Uani 1 1 d . . . . . H301 H 0.329135 0.760694 0.644576 0.184 Uiso 1 1 calc R U . . . C302 C 0.3721(5) 0.7301(10) 0.6135(7) 0.144(5) Uani 1 1 d . . . . . H302 H 0.362493 0.765124 0.587629 0.173 Uiso 1 1 calc R U . . . I301 I 0.24971(13) 0.7173(2) 0.6795(2) 0.218(3) Uani 0.539(3) 1 d D . P C 2 Zn31 Zn 0.3142(2) 0.6444(3) 0.7135(3) 0.178(3) Uani 0.539(3) 1 d D . P C 2 I302 I 0.3511(2) 0.6855(3) 0.7915(2) 0.260(3) Uani 0.539(3) 1 d D . P C 2 I406 I 0.9789(2) 0.3499(5) 0.8705(3) 0.246(4) Uani 0.3987 1 d D . P A 2 Zn43 Zn 0.92017(17) 0.3763(6) 0.9061(2) 0.0640(14) Uani 0.3987 1 d D . P A 2 I405 I 0.88627(9) 0.2608(2) 0.94313(14) 0.0811(10) Uani 0.3987 1 d D . P A 2 I501 I 0.2368(8) 0.690(2) 0.6415(9) 0.080 Uiso 0.0229(14) 1 d D U P C 3 I502 I 0.3198(9) 0.705(2) 0.7796(8) 0.080 Uiso 0.0229(14) 1 d D U P C 3 Zn51 Zn 0.2898(15) 0.636(3) 0.7046(12) 0.080 Uiso 0.0229(14) 1 d D U P C 3 I505 I 0.8772(6) 0.2684(14) 0.9469(6) 0.080 Uiso 0.1048 1 d . U P A 3 I506 I 0.9742(4) 0.3487(11) 0.8555(5) 0.080 Uiso 0.1048 1 d D U P A 3 Zn53 Zn 0.9218(10) 0.374(3) 0.9027(13) 0.080 Uiso 0.1048 1 d D U P A 3 I303 I 0.61627(18) 0.2618(2) 0.5812(3) 0.219(3) Uani 0.59(2) 1 d D . P B 2 Zn32 Zn 0.6319(2) 0.4097(4) 0.5485(3) 0.205(5) Uani 0.59(2) 1 d D . P B 2 I304 I 0.6557(3) 0.4405(9) 0.4772(3) 0.243(4) Uani 0.59(2) 1 d D . P B 2 C314 C 0.5648(6) 0.4916(12) 0.5865(8) 0.175(8) Uani 1 1 d . . . . . H314 H 0.574606 0.453315 0.611008 0.210 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 I306 0.0943(11) 0.0933(17) 0.0751(14) -0.0032(12) -0.0178(10) 0.0313(11) I305 0.266(5) 0.0619(17) 0.263(5) 0.0235(19) -0.117(3) -0.052(2) I403 0.207(5) 0.049(2) 0.422(11) 0.005(3) -0.057(8) -0.018(2) I404 0.098(3) 0.225(7) 0.197(4) -0.129(4) -0.017(3) 0.017(3) I401 0.137(2) 0.0475(10) 0.183(2) 0.0246(11) 0.0349(16) 0.0209(12) Zn33 0.182(7) 0.048(3) 0.215(7) 0.008(3) -0.079(5) 0.014(3) I402 0.178(2) 0.0531(10) 0.1102(13) -0.0083(8) 0.0106(13) -0.0169(11) Zn42 0.060(3) 0.066(4) 0.236(8) -0.042(4) -0.015(5) 0.020(2) Zn41 0.124(4) 0.0401(19) 0.118(3) 0.0051(16) 0.012(2) -0.009(2) N302 0.087(5) 0.062(5) 0.115(6) 0.001(4) -0.024(5) 0.006(4) N308 0.098(5) 0.030(3) 0.151(7) -0.009(4) -0.039(5) 0.010(3) N310 0.084(5) 0.036(3) 0.152(7) -0.018(4) -0.025(5) 0.015(3) N305 0.096(6) 0.087(6) 0.104(6) 0.021(5) -0.013(5) 0.006(5) N303 0.081(5) 0.070(5) 0.109(6) 0.013(4) -0.015(4) 0.007(4) N304 0.089(5) 0.061(4) 0.108(6) 0.008(4) -0.029(4) 0.014(4) N306 0.098(7) 0.077(6) 0.162(10) -0.005(7) -0.036(7) 0.009(5) N312 0.097(5) 0.054(4) 0.114(6) -0.012(4) -0.029(4) 0.010(4) N309 0.101(6) 0.058(5) 0.132(7) 0.000(5) -0.020(5) 0.023(4) C308 0.096(7) 0.051(5) 0.110(7) 0.003(5) -0.025(6) 0.007(5) C309 0.108(7) 0.041(4) 0.104(7) 0.011(4) -0.023(6) 0.010(4) C316 0.087(6) 0.046(4) 0.118(8) -0.006(5) -0.016(6) 0.003(4) C313 0.080(5) 0.053(5) 0.102(6) 0.008(5) -0.018(5) 0.004(4) N311 0.155(10) 0.043(5) 0.200(12) -0.006(6) 0.048(9) -0.016(6) C326 0.082(6) 0.043(4) 0.146(9) -0.003(5) -0.013(6) 0.002(4) C321 0.079(6) 0.050(5) 0.148(9) -0.001(5) -0.029(6) 0.012(4) N307 0.100(6) 0.053(4) 0.192(9) -0.030(5) -0.075(6) 0.022(4) C307 0.083(6) 0.061(5) 0.105(7) 0.007(5) -0.017(5) -0.005(5) C306 0.107(7) 0.051(5) 0.116(8) 0.003(5) -0.028(6) -0.009(5) C312 0.078(6) 0.090(7) 0.109(7) 0.009(6) -0.016(5) 0.016(5) C332 0.125(8) 0.039(4) 0.139(9) -0.006(5) -0.035(7) -0.012(5) C303 0.105(8) 0.056(5) 0.125(8) 0.012(5) -0.004(6) -0.007(5) C324 0.105(7) 0.057(5) 0.129(8) -0.015(5) -0.039(6) 0.026(5) C327 0.110(8) 0.036(4) 0.156(10) -0.001(5) -0.008(7) 0.001(4) C320 0.130(9) 0.048(5) 0.151(10) 0.001(6) -0.066(8) -0.002(5) N301 0.256(19) 0.045(5) 0.217(14) -0.014(7) 0.101(14) -0.007(8) C333 0.114(8) 0.040(4) 0.157(9) 0.002(5) -0.056(7) -0.008(5) C334 0.097(6) 0.045(4) 0.111(7) -0.014(4) -0.038(5) 0.014(4) C318 0.093(7) 0.080(7) 0.140(9) -0.002(7) -0.004(6) 0.008(6) C317 0.092(7) 0.072(7) 0.150(11) 0.020(7) -0.032(7) 0.024(6) C325 0.101(7) 0.040(4) 0.149(9) 0.002(5) -0.020(6) -0.006(4) C319 0.121(9) 0.063(6) 0.152(10) 0.000(6) -0.049(7) 0.015(6) C310 0.119(9) 0.108(9) 0.131(9) 0.034(8) 0.029(7) 0.039(8) C304 0.101(10) 0.146(14) 0.240(19) 0.060(14) -0.014(11) -0.029(9) C311 0.121(10) 0.096(9) 0.178(13) 0.035(9) 0.017(10) 0.034(8) C322 0.124(9) 0.056(5) 0.174(11) -0.019(6) -0.071(8) 0.013(6) C305 0.145(13) 0.095(10) 0.237(19) 0.054(12) 0.053(13) -0.005(10) C336 0.136(10) 0.062(6) 0.167(11) -0.005(7) -0.081(9) 0.003(6) C328 0.162(12) 0.040(5) 0.236(17) 0.003(7) -0.048(12) 0.021(6) C323 0.113(9) 0.066(6) 0.206(14) -0.003(8) -0.073(9) -0.004(6) C329 0.216(19) 0.051(7) 0.198(16) 0.016(8) 0.006(14) 0.054(9) C331 0.148(11) 0.059(6) 0.181(13) -0.010(7) -0.038(10) -0.008(7) C335 0.150(11) 0.058(6) 0.179(12) 0.002(7) -0.088(9) -0.018(6) C330 0.197(16) 0.045(6) 0.221(17) 0.015(9) 0.007(13) -0.015(8) C315 0.139(12) 0.140(13) 0.199(15) 0.087(12) 0.020(10) 0.062(10) C301 0.216(19) 0.095(10) 0.166(14) 0.034(10) 0.076(14) 0.012(11) C302 0.139(12) 0.087(9) 0.210(17) 0.014(10) 0.040(12) 0.017(8) I301 0.184(3) 0.0675(16) 0.435(9) 0.079(3) 0.139(4) 0.0508(19) Zn31 0.180(6) 0.0308(16) 0.344(10) -0.003(4) 0.103(6) -0.005(3) I302 0.319(7) 0.126(3) 0.377(7) -0.114(4) 0.172(6) -0.103(4) I406 0.249(7) 0.120(4) 0.316(8) -0.020(4) -0.072(5) 0.099(4) Zn43 0.068(3) 0.046(3) 0.064(2) -0.013(2) -0.024(2) 0.002(2) I405 0.081(2) 0.0472(12) 0.1092(18) 0.0018(11) 0.0029(15) 0.0000(12) I303 0.175(3) 0.0570(15) 0.336(5) -0.0256(18) -0.173(3) 0.0081(14) Zn32 0.185(7) 0.086(4) 0.262(7) -0.074(4) -0.167(6) 0.046(3) I304 0.138(4) 0.270(8) 0.276(6) -0.174(5) -0.073(3) 0.048(4) C314 0.189(17) 0.123(13) 0.206(17) 0.042(12) 0.025(14) 0.103(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 0 1 0 0.0238 0 0 1 0.0196 0 0 -1 0.0535 -1 0 0 0.0754 1 0 0 0.0377 -1 -2 1 0.0793 -2 0 1 0.0639 2 0 -1 0.0443 -2 1 -2 0.0332 2 1 -2 0.0410 -2 -1 0 0.0840 1 0 -2 0.0417 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 I305 Zn33 I306 126.9(4) . . ? N305 Zn33 I306 108.0(5) 8_566 . ? N305 Zn33 I305 109.0(5) 8_566 . ? N305 Zn33 N312 100.5(5) 8_566 . ? N312 Zn33 I306 102.8(5) . . ? N312 Zn33 I305 106.3(5) . . ? I404 Zn42 I403 126.1(5) . . ? N306 Zn42 I403 108.1(5) . . ? N306 Zn42 I404 105.7(6) . . ? N306 Zn42 N307 100.8(5) . . ? N307 Zn42 I403 106.7(5) . . ? N307 Zn42 I404 106.8(5) . . ? I402 Zn41 I401 121.0(3) . . ? N311 Zn41 I401 107.6(5) 3_445 . ? N311 Zn41 I402 109.4(5) 3_445 . ? N301 Zn41 I401 99.4(5) . . ? N301 Zn41 I402 116.6(7) . . ? N301 Zn41 N311 100.7(5) . 3_445 ? C306 N302 C308 114.4(10) . . ? C324 N308 C326 116.7(8) . . ? C325 N310 C326 116.7(8) . . ? Zn33 N305 Zn53 3.1(9) 8_465 8_465 ? C312 N305 Zn33 122.4(9) . 8_465 ? C312 N305 Zn53 120.0(11) . 8_465 ? C311 N305 Zn33 115.6(8) . 8_465 ? C311 N305 C312 121.6(10) . . ? C311 N305 Zn53 118.2(10) . 8_465 ? C307 N303 C306 115.1(10) . . ? C308 N304 C307 113.0(10) . . ? C318 N306 Zn42 126.2(12) . . ? C318 N306 Zn32 119.9(11) . . ? C318 N306 C314 119.7(12) . . ? C314 N306 Zn42 114.0(9) . . ? C314 N306 Zn32 120.4(9) . . ? C332 N312 Zn33 123.7(7) . . ? C332 N312 Zn43 121.9(7) . . ? C332 N312 Zn53 121.2(14) . . ? C336 N312 Zn33 119.6(7) . . ? C336 N312 C332 116.7(8) . . ? C336 N312 Zn43 121.4(7) . . ? C336 N312 Zn53 121.9(14) . . ? C324 N309 C325 115.6(8) . . ? N302 C308 C316 116.5(9) . . ? N304 C308 N302 126.9(10) . . ? N304 C308 C316 116.5(12) . . ? C313 C309 C307 123.0(10) . . ? C313 C309 C310 121.0(9) . . ? C310 C309 C307 115.6(12) . . ? C317 C316 C308 123.1(10) . . ? C317 C316 C315 114.6(11) . . ? C315 C316 C308 121.9(13) . . ? C309 C313 H313 120.0 . . ? C309 C313 C312 120.0(10) . . ? C312 C313 H313 120.0 . . ? Zn41 N311 Zn31 18.8(3) 3 3 ? Zn41 N311 Zn51 40.2(12) 3 3 ? C329 N311 Zn41 126.9(11) . 3 ? C329 N311 Zn31 108.2(11) . 3 ? C329 N311 Zn51 89.0(13) . 3 ? C330 N311 Zn41 112.1(11) . 3 ? C330 N311 C329 120.8(12) . . ? C330 N311 Zn31 130.9(12) . 3 ? C330 N311 Zn51 149.4(14) . 3 ? N308 C326 N310 122.4(9) . . ? N308 C326 C334 119.8(8) . . ? N310 C326 C334 117.8(8) . . ? C320 C321 C324 124.2(9) . . ? C320 C321 C322 115.5(9) . . ? C322 C321 C324 120.0(9) . . ? C319 N307 Zn42 120.4(8) . . ? C319 N307 Zn32 115.6(8) . . ? C323 N307 Zn42 120.5(8) . . ? C323 N307 C319 119.0(9) . . ? C323 N307 Zn32 124.6(7) . . ? N303 C307 N304 125.1(9) . . ? N303 C307 C309 118.4(10) . . ? N304 C307 C309 116.4(11) . . ? N302 C306 N303 125.1(13) . . ? N302 C306 C303 118.1(10) . . ? N303 C306 C303 116.8(11) . . ? N305 C312 C313 120.9(11) . . ? N305 C312 H312 119.6 . . ? C313 C312 H312 119.6 . . ? N312 C332 H332 117.3 . . ? C333 C332 N312 125.3(9) . . ? C333 C332 H332 117.3 . . ? C304 C303 C306 119.5(13) . . ? C302 C303 C306 122.2(12) . . ? C302 C303 C304 117.4(15) . . ? N308 C324 C321 118.1(9) . . ? N309 C324 N308 123.8(9) . . ? N309 C324 C321 118.0(9) . . ? C328 C327 C325 124.5(11) . . ? C328 C327 C331 115.7(10) . . ? C331 C327 C325 119.8(10) . . ? C321 C320 H320 119.9 . . ? C321 C320 C319 120.2(10) . . ? C319 C320 H320 119.9 . . ? C305 N301 Zn41 111.3(14) . . ? C305 N301 C301 113.7(16) . . ? C305 N301 Zn31 128.0(13) . . ? C305 N301 Zn51 136.3(15) . . ? C301 N301 Zn41 132.0(14) . . ? C301 N301 Zn31 118.1(15) . . ? C301 N301 Zn51 109.0(17) . . ? C332 C333 H333 121.5 . . ? C332 C333 C334 116.9(8) . . ? C334 C333 H333 121.5 . . ? C333 C334 C326 121.2(8) . . ? C335 C334 C326 121.0(9) . . ? C335 C334 C333 117.7(9) . . ? N306 C318 H318 119.6 . . ? N306 C318 C317 120.9(14) . . ? C317 C318 H318 119.6 . . ? C316 C317 C318 122.7(11) . . ? C316 C317 H317 118.7 . . ? C318 C317 H317 118.7 . . ? N310 C325 N309 124.7(8) . . ? N310 C325 C327 116.8(9) . . ? N309 C325 C327 118.1(9) . . ? N307 C319 C320 122.6(10) . . ? N307 C319 H319 118.7 . . ? C320 C319 H319 118.7 . . ? C309 C310 H310 121.2 . . ? C309 C310 C311 117.6(12) . . ? C311 C310 H310 121.2 . . ? C303 C304 H304 123.4 . . ? C303 C304 C305 113.1(16) . . ? C305 C304 H304 123.4 . . ? N305 C311 C310 117.9(12) . . ? N305 C311 H311 121.1 . . ? C310 C311 H311 121.1 . . ? C321 C322 H322 119.8 . . ? C323 C322 C321 120.4(10) . . ? C323 C322 H322 119.8 . . ? N301 C305 C304 127.7(16) . . ? N301 C305 H305 116.2 . . ? C304 C305 H305 116.2 . . ? N312 C336 H336 118.8 . . ? N312 C336 C335 122.4(9) . . ? C335 C336 H336 118.8 . . ? C327 C328 H328 120.5 . . ? C327 C328 C329 119.1(14) . . ? C329 C328 H328 120.5 . . ? N307 C323 C322 122.3(11) . . ? N307 C323 H323 118.8 . . ? C322 C323 H323 118.8 . . ? N311 C329 C328 121.0(13) . . ? N311 C329 H329 119.5 . . ? N311 C329 Zn51 59.9(11) . 3 ? C328 C329 H329 119.5 . . ? C328 C329 Zn51 168(2) . 3 ? Zn51 C329 H329 61.1 3 . ? C327 C331 H331 120.0 . . ? C330 C331 C327 120.0(14) . . ? C330 C331 H331 120.0 . . ? C334 C335 C336 120.3(10) . . ? C334 C335 H335 119.9 . . ? C336 C335 H335 119.9 . . ? N311 C330 C331 123.0(16) . . ? N311 C330 H330 118.5 . . ? C331 C330 H330 118.5 . . ? C316 C315 H315 119.9 . . ? C314 C315 C316 120.2(17) . . ? C314 C315 H315 119.9 . . ? N301 C301 H301 117.3 . . ? N301 C301 C302 125.4(19) . . ? C302 C301 H301 117.3 . . ? C303 C302 H302 119.7 . . ? C301 C302 C303 120.6(18) . . ? C301 C302 H302 119.7 . . ? N311 Zn31 I301 116.4(5) 3_445 . ? N311 Zn31 I302 98.7(6) 3_445 . ? N301 Zn31 N311 101.5(5) . 3_445 ? N301 Zn31 I301 113.2(7) . . ? N301 Zn31 I302 102.7(6) . . ? I301 Zn31 I302 121.4(3) . . ? N305 Zn43 N312 96.7(5) 8_566 . ? N305 Zn43 I406 105.1(5) 8_566 . ? N305 Zn43 I405 108.3(4) 8_566 . ? N312 Zn43 I406 105.1(4) . . ? N312 Zn43 I405 112.5(4) . . ? I405 Zn43 I406 125.2(4) . . ? N311 Zn51 N301 83.7(17) 3_445 . ? N311 Zn51 C329 31.1(8) 3_445 3_445 ? N311 Zn51 I501 131(2) 3_445 . ? N311 Zn51 I502 95.5(13) 3_445 . ? C329 Zn51 N301 95.5(17) 3_445 . ? C329 Zn51 I501 100.4(15) 3_445 . ? C329 Zn51 I502 124.0(18) 3_445 . ? I501 Zn51 N301 105(2) . . ? I501 Zn51 I502 131(2) . . ? I502 Zn51 N301 90.8(17) . . ? N305 Zn53 I505 99.8(11) 8_566 . ? N305 Zn53 I506 113.1(15) 8_566 . ? N312 Zn53 N305 94.3(18) . 8_566 ? N312 Zn53 I505 104.8(13) . . ? N312 Zn53 I506 101.0(15) . . ? I506 Zn53 I505 136.0(19) . . ? N306 Zn32 I303 104.6(5) . . ? N306 Zn32 I304 108.3(5) . . ? N307 Zn32 N306 99.2(4) . . ? N307 Zn32 I303 103.9(4) . . ? N307 Zn32 I304 107.8(5) . . ? I304 Zn32 I303 129.1(4) . . ? N306 C314 C315 121.4(15) . . ? N306 C314 H314 119.3 . . ? C315 C314 H314 119.3 . . ? 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 2.546(9) . ? I305 Zn33 2.515(9) . ? I403 Zn42 2.621(10) . ? I404 Zn42 2.531(9) . ? I401 Zn41 2.533(6) . ? Zn33 N305 2.025(12) 8_566 ? Zn33 N312 2.042(10) . ? I402 Zn41 2.530(5) . ? Zn42 N306 2.054(10) . ? Zn42 N307 2.093(9) . ? Zn41 N311 2.127(11) 3_445 ? Zn41 N301 2.020(16) . ? N302 C308 1.338(14) . ? N302 C306 1.327(14) . ? N308 C326 1.344(12) . ? N308 C324 1.339(12) . ? N310 C326 1.353(11) . ? N310 C325 1.308(13) . ? N305 C312 1.348(14) . ? N305 C311 1.330(17) . ? N305 Zn53 2.17(4) 8_465 ? N303 C307 1.323(14) . ? N303 C306 1.340(13) . ? N304 C308 1.319(13) . ? N304 C307 1.371(14) . ? N306 C318 1.273(16) . ? N306 Zn32 2.117(11) . ? N306 C314 1.35(2) . ? N312 C332 1.351(12) . ? N312 C336 1.304(14) . ? N312 Zn43 2.101(11) . ? N312 Zn53 2.10(5) . ? N309 C324 1.333(14) . ? N309 C325 1.348(13) . ? C308 C316 1.455(15) . ? C309 C313 1.355(15) . ? C309 C307 1.492(13) . ? C309 C310 1.356(16) . ? C316 C317 1.357(17) . ? C316 C315 1.407(17) . ? C313 H313 0.9500 . ? C313 C312 1.380(14) . ? N311 C329 1.29(2) . ? N311 C330 1.27(2) . ? N311 Zn31 2.131(11) 3 ? N311 Zn51 2.17(5) 3 ? C326 C334 1.461(13) . ? C321 C324 1.437(13) . ? C321 C320 1.372(13) . ? C321 C322 1.416(15) . ? N307 C319 1.319(15) . ? N307 C323 1.306(15) . ? N307 Zn32 2.078(8) . ? C306 C303 1.455(17) . ? C312 H312 0.9500 . ? C332 H332 0.9500 . ? C332 C333 1.331(14) . ? C303 C304 1.42(2) . ? C303 C302 1.377(19) . ? C327 C325 1.468(12) . ? C327 C328 1.375(16) . ? C327 C331 1.399(17) . ? C320 H320 0.9500 . ? C320 C319 1.387(14) . ? N301 C305 1.31(2) . ? N301 C301 1.316(19) . ? N301 Zn31 1.990(16) . ? N301 Zn51 2.59(6) . ? C333 H333 0.9500 . ? C333 C334 1.423(13) . ? C334 C335 1.357(13) . ? C318 H318 0.9500 . ? C318 C317 1.401(16) . ? C317 H317 0.9500 . ? C319 H319 0.9500 . ? C310 H310 0.9500 . ? C310 C311 1.487(18) . ? C304 H304 0.9500 . ? C304 C305 1.44(3) . ? C311 H311 0.9500 . ? C322 H322 0.9500 . ? C322 C323 1.372(14) . ? C305 H305 0.9500 . ? C336 H336 0.9500 . ? C336 C335 1.381(15) . ? C328 H328 0.9500 . ? C328 C329 1.42(2) . ? C323 H323 0.9500 . ? C329 H329 0.9500 . ? C329 Zn51 2.50(5) 3 ? C331 H331 0.9500 . ? C331 C330 1.367(16) . ? C335 H335 0.9500 . ? C330 H330 0.9500 . ? C315 H315 0.9500 . ? C315 C314 1.37(2) . ? C301 H301 0.9500 . ? C301 C302 1.33(2) . ? C302 H302 0.9500 . ? I301 Zn31 2.515(8) . ? Zn31 I302 2.540(10) . ? I406 Zn43 2.502(8) . ? Zn43 I405 2.478(9) . ? I501 Zn51 2.517(18) . ? I502 Zn51 2.535(18) . ? I505 Zn53 2.73(4) . ? I506 Zn53 2.539(16) . ? I303 Zn32 2.533(8) . ? Zn32 I304 2.499(10) . ? C314 H314 0.9500 . ? 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 N305 C312 C313 -167.1(8) 8_465 . . . ? Zn33 N305 C311 C310 162.6(11) 8_465 . . . ? Zn33 N312 C332 C333 -169.3(12) . . . . ? Zn33 N312 C336 C335 171.7(14) . . . . ? Zn42 N306 C318 C317 -178.6(9) . . . . ? Zn42 N306 C314 C315 177.4(17) . . . . ? Zn42 N307 C319 C320 -177.8(12) . . . . ? Zn42 N307 C323 C322 175.2(13) . . . . ? Zn41 N311 C329 C328 179.9(13) 3 . . . ? Zn41 N311 C330 C331 -174.3(16) 3 . . . ? Zn41 N301 C305 C304 -170.1(17) . . . . ? Zn41 N301 C301 C302 171.4(16) . . . . ? N302 C308 C316 C317 163.1(10) . . . . ? N302 C308 C316 C315 -24.8(16) . . . . ? N302 C306 C303 C304 10.5(16) . . . . ? N302 C306 C303 C302 -159.1(12) . . . . ? N308 C326 C334 C333 0.6(18) . . . . ? N308 C326 C334 C335 -176.2(14) . . . . ? N310 C326 C334 C333 -179.9(12) . . . . ? N310 C326 C334 C335 3.2(19) . . . . ? N303 C306 C303 C304 -169.1(12) . . . . ? N303 C306 C303 C302 21.3(16) . . . . ? N304 C308 C316 C317 -19.2(14) . . . . ? N304 C308 C316 C315 152.9(13) . . . . ? N306 C318 C317 C316 -5.5(18) . . . . ? N312 C332 C333 C334 -6(2) . . . . ? N312 C336 C335 C334 2(3) . . . . ? C308 N302 C306 N303 -1.7(14) . . . . ? C308 N302 C306 C303 178.7(9) . . . . ? C308 N304 C307 N303 -6.3(13) . . . . ? C308 N304 C307 C309 174.3(8) . . . . ? C308 C316 C317 C318 178.7(10) . . . . ? C308 C316 C315 C314 -179.4(16) . . . . ? C309 C313 C312 N305 -1.7(15) . . . . ? C309 C310 C311 N305 12(2) . . . . ? C316 C315 C314 N306 7(3) . . . . ? C313 C309 C307 N303 179.1(9) . . . . ? C313 C309 C307 N304 -1.4(13) . . . . ? C313 C309 C310 C311 -9.1(19) . . . . ? C326 N308 C324 N309 -3.1(19) . . . . ? C326 N308 C324 C321 172.5(12) . . . . ? C326 N310 C325 N309 -2.8(19) . . . . ? C326 N310 C325 C327 169.7(11) . . . . ? C326 C334 C335 C336 178.8(15) . . . . ? C321 C320 C319 N307 3(2) . . . . ? C321 C322 C323 N307 2(3) . . . . ? C307 N303 C306 N302 -0.8(14) . . . . ? C307 N303 C306 C303 178.8(8) . . . . ? C307 N304 C308 N302 3.4(14) . . . . ? C307 N304 C308 C316 -174.0(8) . . . . ? C307 C309 C313 C312 176.4(9) . . . . ? C307 C309 C310 C311 178.1(11) . . . . ? C306 N302 C308 N304 0.2(14) . . . . ? C306 N302 C308 C316 177.7(8) . . . . ? C306 N303 C307 N304 5.1(14) . . . . ? C306 N303 C307 C309 -175.4(8) . . . . ? C306 C303 C304 C305 -178.0(13) . . . . ? C306 C303 C302 C301 -176.4(14) . . . . ? C312 N305 C311 C310 -10(2) . . . . ? C332 N312 C336 C335 -8(2) . . . . ? C332 C333 C334 C326 -176.8(13) . . . . ? C332 C333 C334 C335 0(2) . . . . ? C303 C304 C305 N301 5(3) . . . . ? C324 N308 C326 N310 1.9(18) . . . . ? C324 N308 C326 C334 -178.7(11) . . . . ? C324 N309 C325 N310 2(2) . . . . ? C324 N309 C325 C327 -170.7(12) . . . . ? C324 C321 C320 C319 -175.5(14) . . . . ? C324 C321 C322 C323 173.4(15) . . . . ? C327 C328 C329 N311 -7(3) . . . . ? C327 C328 C329 Zn51 -98(7) . . . 3 ? C327 C331 C330 N311 -6(3) . . . . ? C320 C321 C324 N308 178.3(13) . . . . ? C320 C321 C324 N309 -6(2) . . . . ? C320 C321 C322 C323 0(2) . . . . ? N301 C301 C302 C303 -17(3) . . . . ? C333 C334 C335 C336 2(2) . . . . ? C318 N306 C314 C315 -6(3) . . . . ? C317 C316 C315 C314 -7(2) . . . . ? C325 N310 C326 N308 0.9(18) . . . . ? C325 N310 C326 C334 -178.5(11) . . . . ? C325 N309 C324 N308 1.5(19) . . . . ? C325 N309 C324 C321 -174.1(12) . . . . ? C325 C327 C328 C329 -177.2(16) . . . . ? C325 C327 C331 C330 -176.6(16) . . . . ? C319 N307 C323 C322 -2(3) . . . . ? C310 C309 C313 C312 4.1(16) . . . . ? C310 C309 C307 N303 -8.3(14) . . . . ? C310 C309 C307 N304 171.2(10) . . . . ? C304 C303 C302 C301 14(2) . . . . ? C311 N305 C312 C313 5.3(17) . . . . ? C322 C321 C324 N308 5.3(19) . . . . ? C322 C321 C324 N309 -178.8(13) . . . . ? C322 C321 C320 C319 -2(2) . . . . ? C305 N301 C301 C302 13(3) . . . . ? C336 N312 C332 C333 10(2) . . . . ? C328 C327 C325 N310 -173.1(16) . . . . ? C328 C327 C325 N309 0(2) . . . . ? C328 C327 C331 C330 5(3) . . . . ? C323 N307 C319 C320 -1(2) . . . . ? C329 N311 C330 C331 0(3) . . . . ? C331 C327 C325 N310 9(2) . . . . ? C331 C327 C325 N309 -178.3(14) . . . . ? C331 C327 C328 C329 1(3) . . . . ? C330 N311 C329 C328 7(3) . . . . ? C330 N311 C329 Zn51 172(2) . . . 3 ? C315 C316 C317 C318 6.0(18) . . . . ? C301 N301 C305 C304 -7(3) . . . . ? C302 C303 C304 C305 -8(2) . . . . ? Zn31 N311 C329 C328 -177.7(15) 3 . . . ? Zn31 N311 C330 C331 -174.6(14) 3 . . . ? Zn31 N301 C305 C304 177.2(15) . . . . ? Zn31 N301 C301 C302 -171.0(16) . . . . ? Zn43 N312 C332 C333 -168.6(11) . . . . ? Zn43 N312 C336 C335 171.0(14) . . . . ? Zn51 N311 C329 C328 -166(2) 3 . . . ? Zn51 N311 C330 C331 165(4) 3 . . . ? Zn51 N301 C305 C304 160.5(18) . . . . ? Zn51 N301 C301 C302 -158(2) . . . . ? Zn53 N305 C312 C313 -169.5(16) 8_465 . . . ? Zn53 N305 C311 C310 164.6(17) 8_465 . . . ? Zn53 N312 C332 C333 -164.4(13) . . . . ? Zn53 N312 C336 C335 166.8(15) . . . . ? Zn32 N306 C318 C317 -174.9(9) . . . . ? Zn32 N306 C314 C315 174.1(16) . . . . ? Zn32 N307 C319 C320 -171.7(13) . . . . ? Zn32 N307 C323 C322 168.2(13) . . . . ? C314 N306 C318 C317 5(2) . . . . ? 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 0.0000 1.0000 0.0002 -0.0223 0.0871 0.0491 0.0000 -0.0000 1.0000 -0.0458 0.0018 -0.0239 -0.0000 0.0000 -1.0000 0.0458 -0.0018 0.0239 -1.0000 -0.0000 0.0001 0.0261 0.0232 -0.0293 1.0000 0.0000 -0.0001 -0.0261 -0.0232 0.0293 -1.0000 -2.0000 0.9997 0.0248 -0.1493 -0.1513 -2.0000 -0.0000 1.0002 0.0063 0.0481 -0.0825 2.0000 0.0000 -1.0002 -0.0063 -0.0481 0.0825 -2.0000 1.0000 -1.9997 0.1215 0.1299 0.0383 2.0000 1.0000 -2.0000 0.0173 0.0373 0.1555 -2.0000 -1.0000 -0.0001 0.0744 -0.0408 -0.1077 1.0000 0.0000 -2.0001 0.0656 -0.0267 0.0771 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 -0.701 -0.320 -0.451 3622.2 949.6 ? 2 -0.478 -0.561 -0.728 3622.2 949.6 ?