#------------------------------------------------------------------------------ #$Date: 2024-06-13 05:30:55 +0300 (Thu, 13 Jun 2024) $ #$Revision: 292346 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571866.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_1571866 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 ' [1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge)' _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 2024-01-17 _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 100.858(7) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 34.412(2) _cell_length_b 15.0303(5) _cell_length_c 29.994(3) _cell_measurement_reflns_used 8962 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 65.1220 _cell_measurement_theta_min 3.1750 _cell_volume 15235.8(19) _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(2) _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 0.999 _diffrn_measured_fraction_theta_max 0.999 _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 -106.00 -78.00 0.50 2.02 -- -103.00 149.00 106.00 56 2 \w -109.00 -34.00 0.50 2.02 -- -103.00 123.00 -56.00 150 3 \w -137.00-112.00 0.50 2.02 -- -103.00-149.00 59.00 50 4 \w -117.00 -79.00 0.50 2.02 -- -103.00-123.00-137.00 76 5 \w -70.00 -45.00 0.50 2.02 -- -103.00 77.00 -60.00 50 6 \w -98.00 -73.00 0.50 2.02 -- -103.00 77.00 -60.00 50 7 \w -64.00 -37.00 0.50 2.02 -- -103.00 61.00 90.00 54 8 \w -97.00 -38.00 0.50 2.02 -- -103.00 125.00 0.00 118 9 \w -166.00 -82.00 0.50 2.02 -- -103.00-125.00 -90.00 168 10 \w -131.00-105.00 0.50 2.02 -- -103.00 -77.00 150.00 52 11 \w -87.00 -54.00 0.50 2.02 -- -103.00 77.00 150.00 66 12 \w -69.00 -31.00 0.50 2.02 -- -103.00 61.00 150.00 76 13 \w -163.00-104.00 0.50 2.02 -- -103.00 -15.00 -90.00 118 14 \w 74.00 101.00 0.50 2.02 -- 101.75-123.00-137.00 54 15 \w 147.00 172.00 0.50 2.02 -- 101.75 123.00 -56.00 50 16 \w 93.00 126.00 0.50 2.02 -- 101.75-149.00 59.00 66 17 \w 109.00 136.00 0.50 2.02 -- 101.75 123.00 -56.00 54 18 \w 30.00 105.00 0.50 2.02 -- 101.75 -94.00 90.00 150 19 \w 89.00 128.00 0.50 2.02 -- 101.75 30.00-120.00 78 20 \w 39.00 105.00 0.50 2.02 -- 101.75 -94.00-120.00 132 21 \w 86.00 171.00 0.50 2.02 -- 101.75 61.00 -60.00 170 22 \w 63.00 107.00 0.50 2.02 -- 101.75 -77.00-120.00 88 23 \w 90.00 173.00 0.50 2.02 -- 101.75 45.00 30.00 166 24 \w 35.00 67.00 0.50 2.02 -- 101.75 -61.00-120.00 64 25 \w 30.00 58.00 0.50 2.02 -- 101.75 -61.00-180.00 56 26 \w 44.00 106.00 0.50 2.02 -- 101.75 -94.00 -30.00 124 27 \w 146.00 172.00 0.50 2.02 -- 101.75 30.00-120.00 52 28 \w 90.00 175.00 0.50 2.02 -- 101.75 30.00 120.00 170 29 \w 77.00 106.00 0.50 2.02 -- 101.75 -98.00 63.59 58 30 \w 77.00 130.00 0.50 2.02 -- 101.75 149.00 106.00 106 31 \w 31.00 106.00 0.50 2.02 -- 101.75 -98.00-177.32 150 32 \w 30.00 57.00 0.50 2.02 -- 101.75 -77.00-120.00 54 33 \w -87.00 -22.00 0.50 0.50 -- -46.01 123.00 -56.00 130 34 \w -89.00 -60.00 0.50 0.50 -- -46.01-149.00 59.00 58 35 \w -106.00 -65.00 0.50 0.50 -- -46.01 149.00 106.00 82 36 \w 22.00 90.00 0.50 0.50 -- 46.01-123.00-137.00 136 37 \w 77.00 111.00 0.50 0.50 -- 46.01 149.00 106.00 68 38 \w 47.00 72.00 0.50 0.50 -- 46.01-149.00 59.00 50 39 \w -118.00 -26.00 0.50 0.50 -- -46.01 -77.00 90.00 184 40 \w -13.00 28.00 0.50 0.50 -- 46.01 -19.00 120.00 82 41 \w -27.00 27.00 0.50 0.50 -- 46.01 -19.00 90.00 108 42 \w 55.00 113.00 0.50 0.50 -- 46.01 77.00 30.00 116 ; _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 -0.0071440000 _diffrn_orient_matrix_UB_12 0.0092216000 _diffrn_orient_matrix_UB_13 -0.0520691000 _diffrn_orient_matrix_UB_21 0.0375262000 _diffrn_orient_matrix_UB_22 -0.0551214000 _diffrn_orient_matrix_UB_23 -0.0012782000 _diffrn_orient_matrix_UB_31 -0.0248370000 _diffrn_orient_matrix_UB_32 -0.0858512000 _diffrn_orient_matrix_UB_33 -0.0048539000 _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 0.0825 _diffrn_reflns_av_unetI/netI 0.0437 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 40 _diffrn_reflns_limit_h_min -41 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_number 90613 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.250 _diffrn_reflns_theta_min 2.615 _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 20.394 _exptl_absorpt_correction_T_max 0.350 _exptl_absorpt_correction_T_min 0.067 _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 1.380 _exptl_crystal_description block _exptl_crystal_F_000 5856 _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.07 _refine_diff_density_max 0.926 _refine_diff_density_min -0.746 _refine_diff_density_rms 0.135 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.105 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 619 _refine_ls_number_reflns 13941 _refine_ls_number_restraints 24 _refine_ls_restrained_S_all 1.113 _refine_ls_R_factor_all 0.1166 _refine_ls_R_factor_gt 0.0899 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1949P)^2^+22.6024P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3042 _refine_ls_wR_factor_ref 0.3336 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8014 _reflns_number_total 13941 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lt5068.cif _cod_data_source_block 50_5_48c _cod_original_cell_volume 15235.8(18) _cod_database_code 1571866 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula '(Zn3 I6 N12 H24 C36) (C15 H16 O3)2 (C6 H12)2' _chemical_oxdiff_usercomment JP-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 0.329 _shelx_estimated_absorpt_t_min 0.113 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 2. Restrained distances I402-Zn41 \\sim I302-Zn31 with sigma of 0.02 I401-Zn41 \\sim I301-Zn31 with sigma of 0.02 I402-I401 \\sim I302-I301 with sigma of 0.04 I305-Zn33 \\sim I405-Zn43 with sigma of 0.02 I306-Zn33 \\sim I406-Zn43 with sigma of 0.02 Zn33-N312 \\sim Zn43-N312 with sigma of 0.02 I305-I306 \\sim I405-I406 with sigma of 0.04 I305-N312 \\sim I405-N312 with sigma of 0.04 I306-N312 \\sim I406-N312 with sigma of 0.04 I501-Zn51 \\sim I401-Zn41 with sigma of 0.02 I502-Zn51 \\sim I302-Zn31 with sigma of 0.02 Zn51-N301 \\sim Zn31-N301 with sigma of 0.02 I303-Zn32 \\sim I403-Zn42 with sigma of 0.02 I304-Zn32 \\sim I404-Zn42 with sigma of 0.02 Zn32-N306 \\sim Zn42-N306 with sigma of 0.02 Zn32-N307 \\sim Zn42-N307 with sigma of 0.02 I303-I304 \\sim I403-I404 with sigma of 0.04 I303-N306 \\sim I403-N306 with sigma of 0.04 I303-N307 \\sim I403-N307 with sigma of 0.04 I304-N306 \\sim I404-N306 with sigma of 0.04 I304-N307 \\sim I404-N307 with sigma of 0.04 3. Uiso/Uaniso restraints and constraints Uanis(Zn33) = Uanis(Zn43) 4. Others 1*[Sof(I305)+Sof(I306)+Sof(Zn33)]+1*[Sof(I405)+Sof(Zn43)+Sof(I406)]+1* [Sof(I505)+Sof(I506)+Sof(Zn53)]=1 with esd of 0.00001 Sof(I305)=Sof(I306)=Sof(Zn33)=FVAR(1) Sof(I405)=Sof(Zn43)=Sof(I406)=FVAR(2) Sof(I505)=Sof(I506)=Sof(Zn53)=FVAR(3) Fixed Sof: I303(0.49005) I304(0.49005) I402(0.38056) I401(0.38056) Zn32(0.49005) Zn41(0.38056) I302(0.59969) Zn31(0.59969) I301(0.59969) I502(0.01975) Zn51(0.01975) I501(0.01975) I403(0.46458) Zn42(0.46458) I404(0.46458) I503(0.04536) I504(0.04536) Zn52(0.04536) Fixed Uiso: I502(0.08) Zn51(0.08) I501(0.08) I505(0.08) I506(0.08) Zn53(0.08) I503(0.08) I504(0.08) Zn52(0.08) 5.a Aromatic/amide H refined with riding coordinates: C319(H319), C320(H320), C315(H315), C314(H314), C304(H304), C302(H302), C301(H301), C323(H323), C322(H322), C311(H311), C335(H335), C305(H305), C318(H318), C317(H317), C310(H310), C336(H336), C332(H332), C312(H312), C333(H333), C313(H313), C331(H331), C328(H328), C329(H329), C330(H330) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 2023ncs7025a_rc1_a.res in C2/c 2023ncs7025a_rc1.res created by SHELXL-2016/6 at 09:51:57 on 17-Jan-2024 REM Old TITL 2023NCS7025a_RC1 in C2/c REM SHELXT solution in C2/c REM R1 0.504, Rweak 0.157, Alpha 0.088, Orientation as input REM Formula found by SHELXT: C331 N9 O Zn7 I502 CELL 1.54184 34.4123 15.0303 29.9937 90 100.858 90 ZERR 8 0.0021 0.0005 0.0029 0 0.007 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H I N Zn UNIT 288 192 48 96 24 SADI I402 Zn41 I302 Zn31 SADI I401 Zn41 I301 Zn31 SADI 0.04 I402 I401 I302 I301 SADI I305 Zn33 I405 Zn43 SADI I306 Zn33 I406 Zn43 SADI Zn33 N312 Zn43 N312 SADI 0.04 I305 I306 I405 I406 SADI 0.04 I305 N312 I405 N312 SADI 0.04 I306 N312 I406 N312 SADI I501 Zn51 I401 Zn41 SADI I502 Zn51 I302 Zn31 SADI Zn51 N301 Zn31 N301 EADP Zn33 Zn43 SADI I303 Zn32 I403 Zn42 SADI I304 Zn32 I404 Zn42 SADI Zn32 N306 Zn42 N306 SADI Zn32 N307 Zn42 N307 SADI 0.04 I303 I304 I403 I404 SADI 0.04 I303 N306 I403 N306 SADI 0.04 I303 N307 I403 N307 SADI 0.04 I304 N306 I404 N306 SADI 0.04 I304 N307 I404 N307 SUMP 1 0.00001 1 2 1 3 1 4 L.S. 10 PLAN 67 SIZE 0.07 0.17 0.19 TEMP -173(2) CONF FREE Zn52 C323 FREE Zn52 H323 BIND Zn51 N301 FREE Zn51 C301 BOND $H LIST 6 MORE -1 ABIN fmap 2 acta OMIT 1 3 0 REM REM REM WGHT 0.194900 22.602402 FVAR 0.07180 0.65127 0.31650 0.03224 PART 1 I303 3 0.382356 0.265753 0.442573 10.49005 0.11942 0.06263 = 0.11691 -0.01006 0.00616 -0.02322 I304 3 0.477799 0.348092 0.361617 10.49005 0.09141 0.09797 = 0.09060 0.00361 -0.00403 0.02416 I402 3 0.111215 0.253786 0.098010 10.38056 0.17167 0.04096 = 0.29944 0.00548 -0.08022 -0.01204 I305 3 0.266380 0.766919 0.703688 21.00000 0.19093 0.06059 = 0.22229 -0.03389 0.05212 -0.03067 I306 3 0.372775 0.837074 0.806267 21.00000 0.23989 0.07204 = 0.14105 0.01255 0.00031 0.03167 I401 3 0.149489 0.406255 -0.017437 10.38056 0.11146 0.21289 = 0.18167 -0.09640 -0.03454 0.00888 ZN32 5 0.421452 0.375726 0.403279 10.49005 0.07890 0.05912 = 0.08053 -0.00278 -0.02108 0.00305 ZN41 5 0.126967 0.394553 0.058666 10.38056 0.09782 0.05421 = 0.17032 -0.01992 -0.06107 0.01106 ZN33 5 0.328782 0.857433 0.729977 21.00000 0.16560 0.04200 = 0.14065 0.00087 -0.00328 0.01217 PART 0 N302 4 0.281620 0.554122 0.224003 11.00000 0.08904 0.03711 = 0.14658 -0.00214 -0.03771 0.01197 N304 4 0.318670 0.682802 0.248611 11.00000 0.10086 0.03972 = 0.15448 -0.00195 -0.04603 0.00303 N308 4 0.429712 0.722014 0.558632 11.00000 0.10860 0.07321 = 0.12318 -0.00572 -0.03550 0.00453 N309 4 0.483127 0.768664 0.524587 11.00000 0.10219 0.05607 = 0.13301 0.00845 -0.03755 -0.00959 N303 4 0.266500 0.692187 0.185476 11.00000 0.10164 0.05578 = 0.15740 0.00051 -0.02925 0.01605 N306 4 0.381787 0.449461 0.357088 11.00000 0.11540 0.03597 = 0.14738 -0.00954 -0.05754 0.01261 N310 4 0.463848 0.853864 0.583939 11.00000 0.11370 0.07072 = 0.13723 -0.00937 -0.04404 0.00469 C307 1 0.294405 0.729127 0.214294 11.00000 0.09702 0.02432 = 0.17070 -0.00460 -0.02866 0.00946 C324 1 0.454083 0.712848 0.530694 11.00000 0.09617 0.08060 = 0.11374 0.00013 -0.04052 -0.00393 C308 1 0.310112 0.596301 0.251251 11.00000 0.10175 0.03088 = 0.14228 -0.00878 -0.03979 0.00123 C319 1 0.468478 0.535187 0.447335 11.00000 0.08582 0.08628 = 0.12647 0.00917 -0.02352 0.00653 AFIX 43 H319 2 0.485989 0.521296 0.427340 11.00000 -1.20000 AFIX 0 C320 1 0.475158 0.613278 0.473384 11.00000 0.09392 0.05038 = 0.14067 -0.00344 -0.03776 -0.00398 AFIX 43 H320 2 0.495885 0.653389 0.470532 11.00000 -1.20000 AFIX 0 C325 1 0.486305 0.837302 0.552462 11.00000 0.11401 0.02520 = 0.16162 0.00056 -0.04398 -0.00337 C326 1 0.435641 0.793799 0.584952 11.00000 0.10976 0.06351 = 0.11687 0.00027 -0.03512 -0.00226 C315 1 0.326855 0.459247 0.294887 11.00000 0.11969 0.03581 = 0.15421 -0.00678 -0.06730 -0.00537 AFIX 43 H315 2 0.305591 0.431006 0.275164 11.00000 -1.20000 AFIX 0 N312 4 0.358219 0.839940 0.675403 11.00000 0.22175 0.04600 = 0.20989 0.01195 0.06837 0.01496 C321 1 0.449833 0.628655 0.503517 11.00000 0.09450 0.05280 = 0.12865 -0.00030 -0.03558 -0.00610 C309 1 0.301182 0.825870 0.215570 11.00000 0.13543 0.03417 = 0.14084 -0.00640 -0.02310 -0.00052 C314 1 0.350385 0.412617 0.330195 11.00000 0.13861 0.04031 = 0.13604 0.00086 -0.04943 0.00132 AFIX 43 H314 2 0.343917 0.352524 0.335375 11.00000 -1.20000 AFIX 0 C334 1 0.409632 0.803668 0.617284 11.00000 0.13198 0.07349 = 0.13111 0.00776 -0.02303 0.00397 C303 1 0.229804 0.561256 0.158156 11.00000 0.11050 0.05499 = 0.14558 0.00420 -0.03999 0.02099 C306 1 0.260337 0.605774 0.189663 11.00000 0.11368 0.03428 = 0.15371 0.00770 -0.02590 0.01820 C316 1 0.335284 0.545358 0.289736 11.00000 0.09376 0.06357 = 0.12442 -0.00644 -0.03930 0.01342 C304 1 0.223559 0.470507 0.162451 11.00000 0.11793 0.06063 = 0.19970 -0.01169 -0.09797 0.01256 AFIX 43 H304 2 0.239256 0.437224 0.186147 11.00000 -1.20000 AFIX 0 C302 1 0.207254 0.603767 0.122021 11.00000 0.15929 0.06521 = 0.17382 -0.02171 -0.09212 0.03505 AFIX 43 H302 2 0.211118 0.665508 0.117660 11.00000 -1.20000 AFIX 0 C301 1 0.178931 0.558299 0.091749 11.00000 0.16334 0.05413 = 0.21611 -0.02753 -0.11063 0.03541 AFIX 43 H301 2 0.164450 0.587999 0.065916 11.00000 -1.20000 AFIX 0 C323 1 0.415365 0.496694 0.478036 11.00000 0.15264 0.05155 = 0.22240 -0.01757 0.05044 -0.03644 AFIX 43 H323 2 0.395343 0.454828 0.481061 11.00000 -1.20000 AFIX 0 C322 1 0.418566 0.574698 0.504819 11.00000 0.14062 0.10009 = 0.14812 -0.03950 0.00686 -0.04238 AFIX 43 H322 2 0.399564 0.588672 0.522977 11.00000 -1.20000 AFIX 0 C311 1 0.286394 0.972914 0.189107 11.00000 0.16659 0.07955 = 0.22775 0.02873 -0.00762 0.02544 AFIX 43 H311 2 0.271722 1.011746 0.167195 11.00000 -1.20000 AFIX 0 C335 1 0.414945 0.877416 0.650352 11.00000 0.18162 0.09836 = 0.17429 -0.03972 0.01939 -0.03008 AFIX 43 H335 2 0.436114 0.918407 0.651422 11.00000 -1.20000 AFIX 0 C305 1 0.194221 0.429894 0.131730 11.00000 0.13160 0.04671 = 0.29119 -0.00811 -0.10820 0.01641 AFIX 43 H305 2 0.190104 0.367853 0.134727 11.00000 -1.20000 AFIX 0 C318 1 0.388737 0.535356 0.348263 11.00000 0.13731 0.07138 = 0.20755 0.02822 -0.09961 -0.01461 AFIX 43 H318 2 0.411330 0.563351 0.365728 11.00000 -1.20000 AFIX 0 C317 1 0.364649 0.585145 0.315014 11.00000 0.15933 0.04753 = 0.25896 -0.00612 -0.12339 -0.00799 AFIX 43 H317 2 0.369638 0.646517 0.311017 11.00000 -1.20000 AFIX 0 C310 1 0.277716 0.881321 0.186580 11.00000 0.16913 0.02899 = 0.27810 0.02929 -0.04605 0.02153 AFIX 43 H310 2 0.256018 0.858980 0.165153 11.00000 -1.20000 AFIX 0 C336 1 0.389874 0.885636 0.678425 11.00000 0.21475 0.07193 = 0.15807 0.00300 0.04425 0.02328 AFIX 43 H336 2 0.395726 0.928001 0.702252 11.00000 -1.20000 AFIX 0 C332 1 0.349393 0.774769 0.643946 11.00000 0.19254 0.07118 = 0.19294 -0.02989 0.04804 -0.00996 AFIX 43 H332 2 0.326271 0.739220 0.641606 11.00000 -1.20000 AFIX 0 C312 1 0.335959 0.953697 0.247802 11.00000 0.29020 0.05328 = 0.18542 0.01144 -0.05684 -0.05232 AFIX 43 H312 2 0.356833 0.978871 0.269368 11.00000 -1.20000 AFIX 0 C333 1 0.375295 0.763804 0.616485 11.00000 0.17267 0.06296 = 0.18873 -0.01721 0.03117 -0.00953 AFIX 43 H333 2 0.368024 0.721238 0.592980 11.00000 -1.20000 AFIX 0 C313 1 0.329817 0.864379 0.246256 11.00000 0.23043 0.04961 = 0.22512 0.00756 -0.05218 0.00431 AFIX 43 H313 2 0.346366 0.827695 0.267653 11.00000 -1.20000 AFIX 0 PART 2 I302 3 0.119195 0.264254 0.076360 10.59969 0.25085 0.05595 = 0.46600 0.00111 -0.26372 -0.00356 ZN31 5 0.133818 0.414021 0.043803 10.59969 0.14223 0.06201 = 0.29130 -0.04498 -0.12703 0.03215 I301 3 0.158830 0.444315 -0.029790 10.59969 0.15100 0.31177 = 0.30929 -0.18646 -0.07536 0.07465 I405 3 0.244148 0.786544 0.670771 31.00000 0.20923 0.05174 = 0.27933 -0.04220 0.07703 -0.04131 ZN43 5 0.308365 0.855686 0.708334 31.00000 0.16560 0.04200 = 0.14065 0.00087 -0.00328 0.01217 I406 3 0.342747 0.807182 0.786624 31.00000 0.26562 0.06736 = 0.24414 0.04819 0.06774 0.05041 PART 0 N307 4 0.438490 0.479414 0.449446 11.00000 0.10518 0.07417 = 0.13755 -0.00223 -0.02713 -0.02363 C327 1 0.518784 0.902583 0.549462 11.00000 0.10968 0.03314 = 0.17599 -0.00633 -0.06165 0.00115 N301 4 0.171896 0.472248 0.098852 11.00000 0.12701 0.05404 = 0.26292 -0.03924 -0.09747 0.02444 N305 4 0.312521 1.004485 0.218954 11.00000 0.21731 0.04323 = 0.21984 -0.02423 0.01991 -0.02102 C331 1 0.534211 0.953497 0.587672 11.00000 0.16870 0.12884 = 0.21049 -0.06016 -0.06967 -0.04866 AFIX 43 H331 2 0.524438 0.947782 0.615119 11.00000 -1.20000 AFIX 0 PART 3 I502 3 0.137797 0.285095 0.043520 10.01975 10.08000 ZN51 5 0.139095 0.452559 0.033353 10.01975 10.08000 I501 3 0.156354 0.495590 -0.042883 10.01975 10.08000 I505 3 0.235388 0.806739 0.645211 41.00000 10.08000 I506 3 0.316436 0.792070 0.783429 41.00000 10.08000 ZN53 5 0.291574 0.852491 0.689854 41.00000 10.08000 PART 0 C328 1 0.536746 0.905754 0.512514 11.00000 0.11272 0.04446 = 0.18556 -0.00729 -0.04489 -0.00824 AFIX 43 H328 2 0.527771 0.868582 0.487039 11.00000 -1.20000 AFIX 0 C329 1 0.567666 0.962691 0.512474 11.00000 0.12351 0.07353 = 0.19514 0.00688 -0.05038 -0.02570 AFIX 43 H329 2 0.579623 0.965392 0.486425 11.00000 -1.20000 AFIX 0 N311 4 0.581497 1.014396 0.547814 11.00000 0.10747 0.08378 = 0.20305 0.00458 -0.05221 -0.00120 C330 1 0.564646 1.013289 0.583940 11.00000 0.18934 0.13406 = 0.24009 -0.03748 -0.09946 -0.06116 AFIX 43 H330 2 0.573391 1.054033 0.607948 11.00000 -1.20000 AFIX 0 PART 2 I403 3 0.389381 0.263477 0.435693 10.46458 0.14416 0.04577 = 0.27892 0.01965 -0.06253 -0.00344 ZN42 5 0.424803 0.382294 0.400193 10.46458 0.15421 0.03035 = 0.23302 -0.01053 -0.08550 0.00511 I404 3 0.482921 0.355654 0.361337 10.46458 0.21380 0.14039 = 0.23701 -0.01058 -0.06881 0.07830 PART 3 I503 3 0.360655 0.280390 0.451791 10.04536 10.08000 I504 3 0.468801 0.342314 0.375115 10.04536 10.08000 ZN52 5 0.410190 0.374852 0.410524 10.04536 10.08000 HKLF 4 REM 2023ncs7025a_rc1_a.res in C2/c REM R1 = 0.0899 for 8014 Fo > 4sig(Fo) and 0.1166 for all 13941 data REM 619 parameters refined using 24 restraints END WGHT 0.1949 22.7491 REM Highest difference peak 0.926, deepest hole -0.746, 1-sigma level 0.135 Q1 1 0.3700 0.2826 0.4087 11.00000 0.05 0.93 Q2 1 0.3426 0.7983 0.7431 11.00000 0.05 0.86 Q3 1 0.1597 0.4135 0.0136 11.00000 0.05 0.84 Q4 1 0.3131 0.8499 0.6717 11.00000 0.05 0.81 Q5 1 0.2279 0.8152 0.6521 11.00000 0.05 0.75 Q6 1 0.1278 0.4162 0.0092 11.00000 0.05 0.75 Q7 1 0.2432 0.8022 0.6333 11.00000 0.05 0.74 Q8 1 0.3008 0.7798 0.7502 11.00000 0.05 0.73 Q9 1 0.1036 0.4012 0.0877 11.00000 0.05 0.67 Q10 1 0.4653 0.3702 0.3203 11.00000 0.05 0.64 Q11 1 0.1387 0.4012 0.0880 11.00000 0.05 0.61 Q12 1 0.4582 0.3598 0.4236 11.00000 0.05 0.61 Q13 1 0.4925 0.3482 0.3990 11.00000 0.05 0.54 Q14 1 0.1331 0.4209 -0.0526 11.00000 0.05 0.53 Q15 1 0.2817 0.8517 0.7100 11.00000 0.05 0.52 Q16 1 0.3145 0.7938 0.8113 11.00000 0.05 0.51 Q17 1 0.1173 0.2825 0.1239 11.00000 0.05 0.50 Q18 1 0.4154 0.2498 0.3880 11.00000 0.05 0.48 Q19 1 0.2188 0.7865 0.7088 11.00000 0.05 0.47 Q20 1 0.4636 0.6981 0.5696 11.00000 0.05 0.47 Q21 1 0.2152 0.8418 0.5961 11.00000 0.05 0.46 Q22 1 0.4029 0.2602 0.4791 11.00000 0.05 0.46 Q23 1 0.5093 0.3464 0.3267 11.00000 0.05 0.45 Q24 1 0.3013 1.0425 0.1193 11.00000 0.05 0.44 Q25 1 0.1868 0.4152 -0.0589 11.00000 0.05 0.42 Q26 1 0.3405 0.8348 0.7859 11.00000 0.05 0.42 Q27 1 0.3651 0.7970 0.7033 11.00000 0.05 0.41 Q28 1 0.3520 0.2964 0.4896 11.00000 0.05 0.40 Q29 1 0.2968 0.6860 0.2126 11.00000 0.05 0.40 Q30 1 0.0798 0.2474 0.1387 11.00000 0.05 0.39 Q31 1 0.2548 0.8037 0.6806 11.00000 0.05 0.39 Q32 1 0.4233 0.7817 0.5540 11.00000 0.05 0.38 Q33 1 0.5061 0.6834 0.4775 11.00000 0.05 0.37 Q34 1 0.0981 0.2573 0.0488 11.00000 0.05 0.37 Q35 1 0.3556 0.8028 0.2484 11.00000 0.05 0.36 Q36 1 0.4362 0.3454 0.4619 11.00000 0.05 0.35 Q37 1 0.2929 0.9623 0.2560 11.00000 0.05 0.35 Q38 1 0.2850 0.8510 0.1893 11.00000 0.05 0.34 Q39 1 0.2761 0.6846 0.1653 11.00000 0.05 0.33 Q40 1 0.5631 1.0373 0.5222 11.00000 0.05 0.33 Q41 1 0.4293 0.4225 0.3998 11.00000 0.05 0.33 Q42 1 0.4492 0.6266 0.4561 11.00000 0.05 0.33 Q43 1 0.1218 0.1783 0.0479 11.00000 0.05 0.32 Q44 1 0.3933 0.3126 0.4588 11.00000 0.05 0.32 Q45 1 0.4778 0.7616 0.4822 11.00000 0.05 0.32 Q46 1 0.4971 0.7575 0.4915 11.00000 0.05 0.32 Q47 1 0.2534 1.0372 0.1940 11.00000 0.05 0.31 Q48 1 0.4026 0.3861 0.3714 11.00000 0.05 0.31 Q49 1 0.5061 0.9998 0.5700 11.00000 0.05 0.31 Q50 1 0.3227 0.9795 0.2906 11.00000 0.05 0.30 Q51 1 0.2307 0.6812 0.1920 11.00000 0.05 0.29 Q52 1 0.2332 0.4837 0.2417 11.00000 0.05 0.29 Q53 1 0.5421 1.0041 0.4614 11.00000 0.05 0.29 Q54 1 0.4268 0.2409 0.3400 11.00000 0.05 0.28 Q55 1 0.2049 0.7024 0.1476 11.00000 0.05 0.28 Q56 1 0.3408 0.7755 0.5963 11.00000 0.05 0.28 Q57 1 0.2196 0.5975 0.2011 11.00000 0.05 0.28 Q58 1 0.2459 0.6577 0.2302 11.00000 0.05 0.28 Q59 1 0.1934 0.5633 -0.0089 11.00000 0.05 0.28 Q60 1 0.5198 0.9591 0.5633 11.00000 0.05 0.27 Q61 1 0.2678 0.6774 0.6710 11.00000 0.05 0.27 Q62 1 0.1562 0.6019 -0.0635 11.00000 0.05 0.27 Q63 1 0.2465 0.6756 0.1968 11.00000 0.05 0.27 Q64 1 0.5826 1.0229 0.6121 11.00000 0.05 0.27 Q65 1 0.4899 1.0147 0.5390 11.00000 0.05 0.27 Q66 1 0.5491 0.6811 0.5113 11.00000 0.05 0.27 Q67 1 0.1603 0.2570 0.0025 11.00000 0.05 0.27 ; _shelx_res_checksum 6940 _shelx_hkl_file ; 0 0 2 7.26 1.00 0 0 2 8.24 0.94 0 0 3 0.73 1.21 0 0 3 -1.21 1.26 0 0 4 238.85 11.18 0 0 4 188.52 11.10 0 0 5 -0.45 1.87 0 0 5 1.12 1.63 0 0 6 210.32 10.58 0 0 6 179.04 10.66 0 0 7 -1.36 2.34 0 0 7 1.23 2.00 0 0 8 1247.61 65.15 0 0 9 -0.99 2.80 0 0 10 28.05 3.14 0 0 11 10.40 2.78 0 0 12 350.42 18.81 0 0 13 1.45 2.76 0 0 14 126.50 7.65 0 0 15 -0.59 2.95 0 0 16 4.23 3.11 0 0 17 2.07 3.15 0 0 18 42.51 4.35 0 0 -18 41.40 3.10 0 0 19 -4.95 4.15 0 0 19 3.10 3.40 0 0 -19 1.28 2.08 0 0 20 86.37 6.27 0 0 20 79.03 5.78 0 0 -20 66.47 4.52 0 0 21 0.87 3.43 0 0 21 1.34 4.01 0 0 -21 0.87 2.10 0 0 22 21.53 4.40 0 0 22 17.18 4.07 0 0 -22 22.89 2.58 0 0 -23 -0.64 1.98 0 0 23 -4.71 4.11 0 0 23 -3.06 3.93 0 0 -23 -1.52 2.26 0 0 24 16.50 4.44 0 0 -24 22.03 2.86 0 0 -25 -0.24 2.13 0 0 25 1.38 4.05 0 0 -25 -3.24 2.41 0 0 -26 28.14 2.76 0 0 26 28.06 7.14 0 0 -27 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-2.4398 1.1801 30 6 7 5.2624 0.1436 30 6 8 0.4005 -0.2672 30 6 9 -1.1584 0.3619 30 6 10 -4.0706 -0.8654 30 6 11 4.6372 0.7737 30 6 12 -0.8425 -0.4749 30 6 13 -5.4805 0.6264 30 6 14 2.8987 -0.5500 30 6 15 -2.3513 -0.2914 30 6 16 -0.4186 -0.8147 30 8 0 -1.0970 -0.5026 30 8 1 0.1458 0.1544 30 8 2 4.5555 -0.1864 30 8 3 3.6799 -0.1491 30 8 4 0.8510 -0.4857 30 8 5 0.1368 -0.8653 30 8 6 2.1633 0.2186 30 8 7 1.7795 0.0804 30 8 8 0.0115 0.1486 30 8 9 2.2753 0.1425 30 8 10 -4.2663 -0.1829 30 8 11 -0.5776 0.2007 30 8 12 2.1436 0.1706 30 8 13 -2.3035 -0.4074 30 10 0 -3.5390 0.3993 30 10 1 1.4744 -0.1261 30 10 2 1.7338 -0.1912 30 10 3 0.4827 -0.3994 30 10 4 1.0104 -0.7546 30 10 5 0.6298 0.2021 30 10 6 -5.1711 0.2013 30 10 7 4.1673 0.4607 30 10 8 -4.4803 0.7870 30 10 9 1.4365 -0.4389 30 12 0 -1.6167 0.2927 30 12 1 -2.0862 -0.6375 31 1 0 -0.4914 1.4813 31 1 1 -1.8209 2.2492 31 1 2 3.2386 0.3450 31 1 3 -4.7126 0.9300 31 1 4 3.2355 1.5159 31 1 5 0.9935 -0.3545 31 1 6 5.9455 2.4183 31 1 7 -2.0238 -1.1387 31 1 8 -1.1927 1.4906 31 1 9 -8.1286 -0.8072 31 1 10 2.7475 -0.3002 31 1 11 -0.4413 -1.9552 31 1 12 1.8535 0.9981 31 1 13 -2.9714 -0.1845 31 1 14 2.4461 -0.3712 31 1 15 -1.7498 0.4258 31 1 16 3.8719 -1.3373 31 1 17 5.4979 -0.1650 31 1 18 2.5627 -1.6446 31 3 0 2.4727 0.3638 31 3 1 -4.3899 0.6427 31 3 2 -4.2918 -1.5803 31 3 3 0.0390 1.1140 31 3 4 -1.0735 -1.0363 31 3 5 -2.3120 0.1713 31 3 6 1.5079 0.7523 31 3 7 -2.1964 0.1987 31 3 8 4.8295 -0.8054 31 3 9 1.5632 -0.0491 31 3 10 1.1867 -0.5777 31 3 11 4.8820 -0.1597 31 3 12 -5.3123 0.1467 31 3 13 2.9739 0.6753 31 3 14 3.0341 0.5879 31 3 15 2.7750 -0.1937 31 3 16 0.2679 -0.2473 31 3 17 -3.2032 0.7869 31 5 0 2.4302 0.1688 31 5 1 -0.7793 -0.4360 31 5 2 0.4874 -0.1816 31 5 3 0.7724 -0.0545 31 5 4 2.2256 -0.0571 31 5 5 -0.0825 -0.4163 31 5 6 1.3980 -0.1317 31 5 7 -0.9876 0.0626 31 5 8 1.5031 0.3462 31 5 9 3.4391 -0.7106 31 5 10 -2.0944 -0.0909 31 5 11 -2.8118 -0.5279 31 5 12 -2.5110 0.2470 31 5 13 -2.6775 -0.6528 31 5 14 2.1521 0.7671 31 5 15 1.1502 -0.9574 31 5 16 1.3157 0.8855 31 7 0 0.9017 0.2514 31 7 1 -2.0668 0.0264 31 7 2 2.9228 0.0330 31 7 3 1.4752 -0.0032 31 7 4 5.9206 -0.3618 31 7 5 2.0521 -0.0857 31 7 6 -0.5541 -0.4791 31 7 7 -2.9788 0.8357 31 7 8 -1.4206 0.0390 31 7 9 -2.3908 0.7854 31 7 10 1.7881 -0.8690 31 7 11 -3.5369 0.5999 31 7 12 -1.3896 0.4561 31 7 13 -2.1719 1.3115 31 7 14 -2.2703 0.7831 31 9 0 -0.7997 -0.6316 31 9 1 -2.5005 -0.2087 31 9 2 -2.5761 -0.0689 31 9 3 -0.7738 0.1893 31 9 4 7.0536 0.5197 31 9 5 8.8309 -0.2150 31 9 6 -1.0671 -0.0442 31 9 7 0.5352 -0.2971 31 9 8 2.4548 0.5476 31 9 9 -2.0389 0.6250 31 9 10 -1.9157 0.6160 31 11 0 -2.3163 -0.5935 31 11 1 -1.1404 -0.3722 31 11 2 5.1064 -0.3922 31 11 3 -1.8389 -0.0545 31 11 4 1.2147 0.7065 32 0 0 5.7182 4.0783 32 0 2 -2.4335 -4.6550 32 0 4 -5.9737 -0.3403 32 0 6 -6.5665 2.3798 32 0 8 -7.2487 -1.5583 32 0 10 -5.6131 -2.7382 32 0 12 -2.5596 1.5185 32 0 14 -2.0236 3.2518 32 0 16 -5.2366 -0.4958 32 2 0 0.6181 0.3423 32 2 1 1.9735 0.3358 32 2 2 0.7199 1.1105 32 2 3 6.4464 -1.6379 32 2 4 -0.6402 0.4104 32 2 5 -2.8027 -0.6423 32 2 6 1.8052 1.1781 32 2 7 1.9543 -1.9002 32 2 8 -7.3309 0.9114 32 2 9 3.2576 -1.5033 32 2 10 -2.6738 -0.2726 32 2 11 0.7303 -0.4383 32 2 12 2.9451 -0.0098 32 2 13 1.6804 -0.4560 32 2 14 -0.9539 -0.3282 32 2 15 0.4671 2.2090 32 2 16 4.2073 -0.7357 32 4 0 -3.8931 -0.1238 32 4 1 -9.1339 0.5906 32 4 2 -7.0766 -1.4278 32 4 3 -2.6797 0.8709 32 4 4 1.3132 -1.0946 32 4 5 0.5773 0.5784 32 4 6 2.3849 0.0376 32 4 7 -1.8033 0.5376 32 4 8 -0.1845 -0.7772 32 4 9 -0.5776 0.7353 32 4 10 4.7190 -0.3841 32 4 11 -2.5205 -0.3288 32 4 12 2.7725 -0.0834 32 4 13 -0.5587 0.2515 32 4 14 -0.7080 -0.0290 32 4 15 -3.7863 0.3315 32 6 0 -0.3751 0.4535 32 6 1 1.5404 -0.2298 32 6 2 -2.6399 -1.2644 32 6 3 -0.0251 -0.6346 32 6 4 3.6301 -0.3784 32 6 5 0.7457 -0.0884 32 6 6 2.5081 0.5286 32 6 7 -1.7755 -0.2596 32 6 8 3.7926 -0.0683 32 6 9 -3.1822 -0.4951 32 6 10 1.4780 0.4571 32 6 11 0.8487 -0.4632 32 6 12 -2.6412 0.7431 32 6 13 -3.3668 0.2005 32 6 14 0.3649 1.3711 32 8 0 -5.8973 0.4386 32 8 1 -1.0022 0.6721 32 8 2 4.5034 -0.2335 32 8 3 0.9383 -0.1271 32 8 4 -2.1050 -0.4391 32 8 5 1.9306 -0.3819 32 8 6 2.9692 0.1700 32 8 7 -1.2062 0.2169 32 8 8 0.3080 -0.6405 32 8 9 -0.5228 0.0956 32 8 10 0.0885 -0.2648 32 10 0 3.3849 0.9414 32 10 1 -4.8177 -0.0438 32 10 2 0.7988 0.3790 32 10 3 -0.6175 -0.5507 32 10 4 7.6830 1.0359 32 10 5 -5.0921 -1.1292 33 1 0 0.8545 -1.4939 33 1 1 -1.9607 -0.1159 33 1 2 -6.2620 -1.0827 33 1 3 -0.1190 -0.4060 33 1 4 -1.0604 -0.2631 33 1 5 5.7125 -1.1184 33 1 6 -4.2136 0.2624 33 1 7 2.1861 -0.0627 33 1 8 -5.1442 -1.5415 33 1 9 1.6307 -0.0115 33 1 10 -2.9840 -1.0241 33 1 11 0.6695 0.1191 33 1 12 -1.5377 0.4054 33 1 13 -1.7082 0.6435 33 1 14 0.1631 0.3434 33 1 15 -1.5028 0.0445 33 3 0 3.0067 0.7051 33 3 1 -0.3724 -0.2614 33 3 2 8.1903 -1.1975 33 3 3 -5.9881 -0.7311 33 3 4 -2.8910 0.6336 33 3 5 -1.1194 -1.1521 33 3 6 -9.8161 0.8550 33 3 7 -1.1480 -1.3581 33 3 8 2.8276 0.2494 33 3 9 -1.3537 -1.3306 33 3 10 -0.5600 -0.3778 33 3 11 0.1328 0.3855 33 3 12 3.1003 -0.0979 33 3 13 -2.2530 0.1726 33 3 14 1.6465 -0.5291 33 3 15 2.4167 -0.8789 33 5 0 -1.2409 -0.5356 33 5 1 -1.2303 0.9360 33 5 2 -3.4359 -0.5042 33 5 3 6.0804 0.3484 33 5 4 0.1313 -0.3709 33 5 5 0.2593 0.6189 33 5 6 0.7025 0.2888 33 5 7 -0.0815 0.1906 33 5 8 -2.2588 0.2492 33 5 9 1.4082 -0.3276 33 5 10 6.3387 -0.4701 33 5 11 1.4328 0.0550 33 5 12 4.7925 0.4539 33 5 13 -0.0178 -0.2279 33 7 0 -1.1021 -0.1442 33 7 1 -0.7031 -0.4122 33 7 2 -3.2908 0.2770 33 7 3 -0.8055 -0.4744 33 7 4 -0.3192 -0.0638 33 7 5 4.4217 -0.1841 33 7 6 -1.8625 0.5388 33 7 7 0.1725 0.4451 33 7 8 0.7987 0.1069 33 7 9 -0.5549 -0.5471 33 7 10 0.4828 -1.5921 33 7 11 0.6986 -0.0859 33 9 0 -0.1252 -0.4615 33 9 1 3.3799 -0.2767 33 9 2 -4.5924 -0.4525 33 9 3 -2.0941 0.2386 33 9 4 -0.4614 -0.3035 33 9 5 -1.3061 -0.3457 33 9 6 -4.7269 -0.5212 34 0 0 5.8252 1.6447 34 0 2 -3.2968 -3.2188 34 0 4 2.2602 0.2035 34 0 6 5.4272 -0.4259 34 0 8 5.7752 -3.5409 34 0 10 -0.5902 -4.6634 34 0 12 -1.9259 0.0413 34 0 14 1.5153 -0.0878 34 2 0 1.8557 -0.1809 34 2 1 -3.3315 -0.4060 34 2 2 -3.3467 -0.0186 34 2 3 3.4655 -1.0217 34 2 4 1.7222 -0.5469 34 2 5 -1.9603 0.4115 34 2 6 -0.0953 0.1958 34 2 7 -2.2984 -0.4123 34 2 8 0.5301 -0.6498 34 2 9 -2.7942 1.3030 34 2 10 -2.7496 -0.5298 34 2 11 -5.9162 -0.0368 34 2 12 1.7960 0.1020 34 2 13 1.7921 0.7097 34 2 14 -0.4829 0.5961 34 4 0 5.7771 0.2315 34 4 1 2.1488 -0.4248 34 4 2 -5.1677 0.0287 34 4 3 -4.9822 -0.6017 34 4 4 2.1327 0.4448 34 4 5 -3.4101 -1.3799 34 4 6 0.7981 0.8583 34 4 7 -1.9854 0.0406 34 4 8 -1.7395 0.3615 34 4 9 -0.4848 -0.1140 34 4 10 -2.4406 0.5228 34 4 11 -1.5289 -0.0136 34 4 12 3.5332 -0.6252 34 4 13 -0.0325 1.1374 34 6 0 2.2158 -0.2249 34 6 1 2.1234 0.5397 34 6 2 -3.8593 -0.6977 34 6 3 -0.3679 0.9020 34 6 4 -1.0730 0.2917 34 6 5 1.7948 0.0769 34 6 6 -2.2364 -0.3311 34 6 7 -3.6594 -0.3315 34 6 8 1.3435 -0.1029 34 6 9 3.4838 -0.1903 34 6 10 2.8076 -0.4328 34 8 0 -4.0071 0.4819 34 8 1 3.0877 -0.1434 34 8 2 -2.5913 0.3057 34 8 3 -1.9968 0.1674 34 8 4 -2.1905 0.6488 34 8 5 -0.2570 0.6266 34 8 6 -0.5489 0.6810 34 8 7 0.1443 0.7217 35 1 0 4.5126 -0.6101 35 1 1 -1.2715 0.9591 35 1 2 -2.0975 -0.6781 35 1 3 -3.0014 -0.2075 35 1 4 4.0210 -0.3895 35 1 5 2.1656 -0.6484 35 1 6 5.0800 -0.7003 35 1 7 -3.8204 1.1864 35 1 8 3.7365 -1.2282 35 1 9 -0.6739 0.9145 35 1 10 -2.2422 -0.4126 35 1 11 -1.7877 0.8995 35 1 12 -4.9387 -0.1940 35 1 13 0.8756 1.2902 35 3 0 -5.4882 -0.2205 35 3 1 3.8406 -0.2489 35 3 2 2.6015 -0.0547 35 3 3 -0.1793 -0.1534 35 3 4 1.1604 0.6895 35 3 5 -0.2043 0.3292 35 3 6 -4.3419 0.2295 35 3 7 -2.4709 0.2855 35 3 8 4.7233 0.1421 35 3 9 -0.5537 0.9371 35 3 10 -4.5759 -0.5191 35 3 11 0.5085 0.5388 35 3 12 0.4390 0.5964 35 5 0 4.4553 -0.0645 35 5 1 -6.9940 -0.0036 35 5 2 -1.5351 -0.2188 35 5 3 -2.1797 -0.3087 35 5 4 -2.1997 0.0065 35 5 5 -7.0142 0.0417 35 5 6 3.1934 0.6662 35 5 7 0.0089 -0.4270 35 5 8 -3.7388 -0.0386 35 5 9 -1.6712 0.4067 35 5 10 -3.9698 -0.0621 35 7 0 3.9435 0.0755 35 7 1 -0.1327 0.6981 35 7 2 -1.8715 -0.4406 35 7 3 -2.8074 -0.1060 35 7 4 2.3170 -0.0664 35 7 5 2.9872 0.1525 35 7 6 -2.8834 0.7650 35 7 7 1.3066 0.2726 35 9 0 -0.2647 0.7208 35 9 1 -0.0803 0.2773 36 0 0 -1.9322 0.1954 36 0 2 1.9950 -1.1114 36 0 4 -0.2040 0.9256 36 0 6 1.6148 2.5999 36 0 8 2.6150 0.3753 36 0 10 0.9847 0.0145 36 2 0 2.3701 0.9127 36 2 1 0.1678 -0.8315 36 2 2 -3.7516 -0.6758 36 2 3 0.3882 0.3476 36 2 4 2.8281 0.1247 36 2 5 -0.5883 0.4306 36 2 6 0.3608 -0.1914 36 2 7 2.7088 1.4704 36 2 8 -2.8025 -1.0346 36 2 9 -0.6627 1.1633 36 2 10 0.5690 0.5912 36 2 11 -2.4455 -1.2826 36 4 0 4.1001 0.3847 36 4 1 -2.4518 0.4852 36 4 2 -6.4103 -0.0183 36 4 3 2.3419 -0.9515 36 4 4 -0.2013 0.5814 36 4 5 2.4264 -0.1580 36 4 6 -4.4251 0.3515 36 4 7 0.2404 0.6218 36 4 8 1.7892 0.3173 36 4 9 2.3122 -0.9604 36 6 0 1.1820 -0.0790 36 6 1 -1.9444 0.3646 36 6 2 -3.9188 0.6520 36 6 3 -0.7877 0.2367 36 6 4 -2.4191 -0.1421 36 6 5 4.1300 0.2021 36 6 6 0.7753 0.0836 36 6 7 -3.1027 0.3782 36 8 0 6.4756 -0.2806 36 8 1 -1.3155 0.8431 36 8 2 -1.8852 -0.3435 37 1 0 -4.4904 0.1236 37 1 1 3.6384 1.2766 37 1 2 0.8403 -0.0260 37 1 3 1.7170 0.0365 37 1 4 -3.0638 0.7634 37 1 5 -1.8820 1.3381 37 1 6 1.5936 0.3269 37 1 7 1.0194 0.3049 37 1 8 1.9280 0.7493 37 1 9 1.0907 0.2318 37 3 0 2.8917 -0.1191 37 3 1 -2.1953 -0.2186 37 3 2 1.0840 0.2858 37 3 3 0.2416 0.2909 37 3 4 2.5547 -0.5973 37 3 5 1.1384 0.4693 37 3 6 -3.9911 0.3703 37 3 7 0.6832 0.2307 37 3 8 0.7789 -0.8814 37 5 0 -7.5804 0.7999 37 5 1 1.1336 -0.6183 37 5 2 -0.5062 0.5921 37 5 3 2.5028 0.4401 37 5 4 -2.0355 0.6191 37 5 5 -0.0123 0.2343 37 5 6 0.6664 0.3192 37 7 0 4.7434 0.1179 37 7 1 -2.3169 0.4248 37 7 2 0.2361 -1.1940 38 0 0 -9.0565 -0.2522 38 0 2 3.0481 -0.6334 38 0 4 -4.9197 1.2291 38 0 6 -3.5888 2.0238 38 2 0 3.1944 0.1995 38 2 1 2.9557 0.0037 38 2 2 -1.6799 -0.0729 38 2 3 3.2992 0.5907 38 2 4 -2.1770 0.2782 38 2 5 -1.1424 -0.0201 38 2 6 5.5741 0.0087 38 2 7 3.8193 1.1938 38 4 0 0.2461 -0.2164 38 4 1 -3.2343 0.3425 38 4 2 -0.7568 0.2231 38 4 3 -0.8694 -0.0054 38 4 4 7.3996 -0.2915 38 4 5 -3.5219 1.3197 38 6 0 -0.9948 -0.1031 38 6 1 1.0565 -0.4770 39 1 0 -2.9024 -0.2549 39 1 1 -0.7896 0.9354 39 1 2 0.0357 -0.2763 39 1 3 4.1388 0.0798 39 1 4 -3.2018 0.7243 39 1 5 -4.2306 -0.2080 39 3 0 1.9291 0.0328 39 3 1 -0.5790 0.2934 39 3 2 -0.1649 0.0069 39 3 3 -0.8867 -0.1513 39 3 4 3.7603 -0.1689 39 5 0 -3.2790 -0.5729 40 0 0 -3.4771 0.3461 40 0 2 7.2482 -1.1031 40 2 0 2.9749 -0.7251 40 2 1 -4.3434 0.2714 0 0 0 0.0 0.0 ; _shelx_fab_checksum 27309 _olex2_date_sample_data_collection 2023-04-19 _olex2_date_sample_submission 2023-04-19 _olex2_submission_original_sample_id 50_5_48c _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 2.874 _oxdiff_exptl_absorpt_empirical_full_min 0.398 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 I303 I 0.38236(17) 0.2658(3) 0.44257(13) 0.1017(9) Uani 0.49 1 d D . P A 1 I304 I 0.47780(12) 0.3481(3) 0.36162(13) 0.0961(8) Uani 0.49 1 d D . P A 1 I402 I 0.1112(3) 0.2538(4) 0.0980(3) 0.187(3) Uani 0.3806 1 d D . P B 1 I305 I 0.26638(9) 0.76692(12) 0.70369(12) 0.1562(9) Uani 0.651(2) 1 d D . P C 1 I306 I 0.37278(10) 0.83707(12) 0.80627(7) 0.1556(9) Uani 0.651(2) 1 d D . P C 1 I401 I 0.1495(3) 0.4063(9) -0.0174(3) 0.177(2) Uani 0.3806 1 d D . P B 1 Zn32 Zn 0.42145(18) 0.3757(3) 0.40328(15) 0.0776(16) Uani 0.49 1 d D . P A 1 Zn41 Zn 0.1270(5) 0.3946(8) 0.0587(5) 0.119(2) Uani 0.3806 1 d D . P B 1 Zn33 Zn 0.32878(11) 0.85743(14) 0.72998(12) 0.1203(9) Uani 0.651(2) 1 d D . P C 1 N302 N 0.2816(2) 0.5541(4) 0.2240(3) 0.099(3) Uani 1 1 d . . . . . N304 N 0.3187(3) 0.6828(5) 0.2486(4) 0.107(3) Uani 1 1 d . . . . . N308 N 0.4297(4) 0.7220(6) 0.5586(4) 0.109(3) Uani 1 1 d . . . . . N309 N 0.4831(3) 0.7687(5) 0.5246(4) 0.105(3) Uani 1 1 d . . . . . N303 N 0.2665(3) 0.6922(6) 0.1855(4) 0.112(3) Uani 1 1 d . . . . . N306 N 0.3818(3) 0.4495(5) 0.3571(4) 0.110(3) Uani 1 1 d D . . . . N310 N 0.4638(4) 0.8539(7) 0.5839(4) 0.116(4) Uani 1 1 d . . . . . C307 C 0.2944(3) 0.7291(5) 0.2143(5) 0.104(4) Uani 1 1 d . . . . . C324 C 0.4541(4) 0.7128(8) 0.5307(5) 0.105(4) Uani 1 1 d . . . . . C308 C 0.3101(3) 0.5963(5) 0.2513(4) 0.100(4) Uani 1 1 d . . . . . C319 C 0.4685(3) 0.5352(8) 0.4473(5) 0.105(3) Uani 1 1 d . . . . . H319 H 0.485989 0.521296 0.427340 0.126 Uiso 1 1 calc R U . . . C320 C 0.4752(4) 0.6133(6) 0.4734(5) 0.103(4) Uani 1 1 d . . . . . H320 H 0.495885 0.653389 0.470532 0.123 Uiso 1 1 calc R U . . . C325 C 0.4863(4) 0.8373(5) 0.5525(5) 0.109(5) Uani 1 1 d . . . . . C326 C 0.4356(4) 0.7938(7) 0.5850(5) 0.104(4) Uani 1 1 d . . . . . C315 C 0.3269(3) 0.4592(6) 0.2949(4) 0.115(5) Uani 1 1 d . . . . . H315 H 0.305591 0.431006 0.275164 0.138 Uiso 1 1 calc R U . . . N312 N 0.3582(5) 0.8399(7) 0.6754(6) 0.156(6) Uani 1 1 d D . . . . C321 C 0.4498(4) 0.6287(6) 0.5035(5) 0.099(4) Uani 1 1 d . . . . . C309 C 0.3012(4) 0.8259(6) 0.2156(5) 0.110(4) Uani 1 1 d . . . . . C314 C 0.3504(4) 0.4126(6) 0.3302(4) 0.115(4) Uani 1 1 d . . . . . H314 H 0.343917 0.352524 0.335375 0.138 Uiso 1 1 calc R U . . . C334 C 0.4096(5) 0.8037(8) 0.6173(5) 0.118(4) Uani 1 1 d . . . . . C303 C 0.2298(4) 0.5613(7) 0.1582(5) 0.112(4) Uani 1 1 d . . . . . C306 C 0.2603(3) 0.6058(6) 0.1897(5) 0.107(4) Uani 1 1 d . . . . . C316 C 0.3353(3) 0.5454(7) 0.2897(4) 0.102(4) Uani 1 1 d . . . . . C304 C 0.2236(4) 0.4705(7) 0.1625(6) 0.143(7) Uani 1 1 d . . . . . H304 H 0.239256 0.437224 0.186147 0.171 Uiso 1 1 calc R U . . . C302 C 0.2073(5) 0.6038(8) 0.1220(6) 0.149(7) Uani 1 1 d . . . . . H302 H 0.211118 0.665508 0.117660 0.179 Uiso 1 1 calc R U . . . C301 C 0.1789(5) 0.5583(7) 0.0917(6) 0.164(8) Uani 1 1 d . . . . . H301 H 0.164450 0.587999 0.065916 0.196 Uiso 1 1 calc R U . . . C323 C 0.4154(5) 0.4967(8) 0.4780(7) 0.140(6) Uani 1 1 d . . . . . H323 H 0.395343 0.454828 0.481061 0.168 Uiso 1 1 calc R U . . . C322 C 0.4186(5) 0.5747(10) 0.5048(6) 0.132(5) Uani 1 1 d . . . . . H322 H 0.399564 0.588672 0.522977 0.159 Uiso 1 1 calc R U . . . C311 C 0.2864(6) 0.9729(11) 0.1891(8) 0.164(7) Uani 1 1 d . . . . . H311 H 0.271722 1.011746 0.167195 0.197 Uiso 1 1 calc R U . . . C335 C 0.4149(7) 0.8774(11) 0.6504(7) 0.153(6) Uani 1 1 d . . . . . H335 H 0.436114 0.918407 0.651422 0.184 Uiso 1 1 calc R U . . . C305 C 0.1942(4) 0.4299(7) 0.1317(7) 0.176(9) Uani 1 1 d . . . . . H305 H 0.190104 0.367853 0.134727 0.211 Uiso 1 1 calc R U . . . C318 C 0.3887(4) 0.5354(8) 0.3483(6) 0.156(8) Uani 1 1 d . . . . . H318 H 0.411330 0.563351 0.365728 0.187 Uiso 1 1 calc R U . . . C317 C 0.3646(5) 0.5851(7) 0.3150(7) 0.176(9) Uani 1 1 d . . . . . H317 H 0.369638 0.646517 0.311017 0.212 Uiso 1 1 calc R U . . . C310 C 0.2777(5) 0.8813(7) 0.1866(7) 0.170(8) Uani 1 1 d . . . . . H310 H 0.256018 0.858980 0.165153 0.204 Uiso 1 1 calc R U . . . C336 C 0.3899(7) 0.8856(11) 0.6784(7) 0.147(6) Uani 1 1 d . . . . . H336 H 0.395726 0.928001 0.702252 0.176 Uiso 1 1 calc R U . . . C332 C 0.3494(7) 0.7748(10) 0.6439(7) 0.151(6) Uani 1 1 d . . . . . H332 H 0.326271 0.739220 0.641606 0.181 Uiso 1 1 calc R U . . . C312 C 0.3360(8) 0.9537(10) 0.2478(7) 0.190(10) Uani 1 1 d . . . . . H312 H 0.356833 0.978871 0.269368 0.227 Uiso 1 1 calc R U . . . C333 C 0.3753(6) 0.7638(9) 0.6165(8) 0.142(6) Uani 1 1 d . . . . . H333 H 0.368024 0.721238 0.592980 0.170 Uiso 1 1 calc R U . . . C313 C 0.3298(7) 0.8644(9) 0.2463(8) 0.181(9) Uani 1 1 d . . . . . H313 H 0.346366 0.827695 0.267653 0.217 Uiso 1 1 calc R U . . . I302 I 0.11920(18) 0.2643(3) 0.0764(3) 0.301(5) Uani 0.5997 1 d D . P B 2 Zn31 Zn 0.1338(4) 0.4140(6) 0.0438(4) 0.187(5) Uani 0.5997 1 d D . P B 2 I301 I 0.1588(2) 0.4443(6) -0.0298(3) 0.273(5) Uani 0.5997 1 d D . P B 2 I405 I 0.2441(2) 0.7865(3) 0.6708(3) 0.176(3) Uani 0.316(2) 1 d D . P C 2 Zn43 Zn 0.3084(3) 0.8557(3) 0.7083(3) 0.1203(9) Uani 0.316(2) 1 d D . P C 2 I406 I 0.3427(3) 0.8072(3) 0.7866(3) 0.190(3) Uani 0.316(2) 1 d D . P C 2 N307 N 0.4385(3) 0.4794(6) 0.4494(4) 0.112(3) Uani 1 1 d D . . . . C327 C 0.5188(4) 0.9026(6) 0.5495(6) 0.118(5) Uani 1 1 d . . . . . N301 N 0.1719(4) 0.4722(6) 0.0989(6) 0.165(7) Uani 1 1 d D . . . . N305 N 0.3125(6) 1.0045(7) 0.2190(7) 0.163(6) Uani 1 1 d . . . . . C331 C 0.5342(6) 0.9535(13) 0.5877(8) 0.183(9) Uani 1 1 d . . . . . H331 H 0.524438 0.947782 0.615119 0.220 Uiso 1 1 calc R U . . . I502 I 0.1378(10) 0.285(2) 0.0435(12) 0.080 Uiso 0.0197 1 d D U P B 3 Zn51 Zn 0.1391(15) 0.453(3) 0.0334(8) 0.080 Uiso 0.0197 1 d D U P B 3 I501 I 0.1564(13) 0.496(3) -0.0429(12) 0.080 Uiso 0.0197 1 d D U P B 3 I505 I 0.2354(7) 0.8067(19) 0.6452(8) 0.080 Uiso 0.0322(17) 1 d . U P C 3 I506 I 0.3164(6) 0.7921(15) 0.7834(7) 0.080 Uiso 0.0322(17) 1 d . U P C 3 Zn53 Zn 0.2916(13) 0.852(3) 0.6899(16) 0.080 Uiso 0.0322(17) 1 d . U P C 3 C328 C 0.5367(4) 0.9058(7) 0.5125(7) 0.124(5) Uani 1 1 d . . . . . H328 H 0.527771 0.868582 0.487039 0.148 Uiso 1 1 calc R U . . . C329 C 0.5677(4) 0.9627(9) 0.5125(7) 0.141(6) Uani 1 1 d . . . . . H329 H 0.579623 0.965392 0.486425 0.169 Uiso 1 1 calc R U . . . N311 N 0.5815(4) 1.0144(9) 0.5478(7) 0.142(6) Uani 1 1 d . . . . . C330 C 0.5646(8) 1.0133(15) 0.5839(11) 0.206(13) Uani 1 1 d . . . . . H330 H 0.573391 1.054033 0.607948 0.247 Uiso 1 1 calc R U . . . I403 I 0.3894(2) 0.2635(3) 0.4357(2) 0.170(3) Uani 0.4646 1 d D . P A 2 Zn42 Zn 0.4248(3) 0.3823(5) 0.4002(3) 0.155(5) Uani 0.4646 1 d D . P A 2 I404 I 0.4829(3) 0.3557(7) 0.3613(3) 0.212(4) Uani 0.4646 1 d D . P A 2 I503 I 0.3607(5) 0.2804(11) 0.4518(6) 0.080 Uiso 0.0454 1 d . U P A 3 I504 I 0.4688(10) 0.342(2) 0.3751(12) 0.080 Uiso 0.0454 1 d . U P A 3 Zn52 Zn 0.4102(18) 0.375(5) 0.411(2) 0.080 Uiso 0.0454 1 d . U 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 I303 0.119(2) 0.0626(15) 0.1169(15) -0.0101(11) 0.0062(14) -0.0232(11) I304 0.0914(15) 0.0980(18) 0.0906(17) 0.0036(14) -0.0040(11) 0.0242(12) I402 0.172(3) 0.0410(16) 0.299(7) 0.005(2) -0.080(4) -0.0120(16) I305 0.191(2) 0.0606(9) 0.222(3) -0.0339(11) 0.0521(17) -0.0307(10) I306 0.240(3) 0.0720(9) 0.1411(14) 0.0125(8) 0.0003(14) 0.0317(12) I401 0.111(3) 0.213(6) 0.182(4) -0.096(4) -0.035(2) 0.009(3) Zn32 0.079(3) 0.059(3) 0.081(3) -0.003(2) -0.021(3) 0.003(2) Zn41 0.098(3) 0.054(5) 0.170(5) -0.020(3) -0.061(3) 0.011(3) Zn33 0.166(3) 0.0420(8) 0.141(3) 0.0009(12) -0.0033(17) 0.0122(13) N302 0.089(5) 0.037(3) 0.147(7) -0.002(4) -0.038(5) 0.012(3) N304 0.101(5) 0.040(4) 0.154(8) -0.002(4) -0.046(5) 0.003(3) N308 0.109(7) 0.073(5) 0.123(8) -0.006(5) -0.035(6) 0.005(5) N309 0.102(6) 0.056(4) 0.133(7) 0.008(4) -0.038(5) -0.010(4) N303 0.102(6) 0.056(4) 0.157(9) 0.001(5) -0.029(6) 0.016(4) N306 0.115(6) 0.036(3) 0.147(8) -0.010(4) -0.058(6) 0.013(3) N310 0.114(7) 0.071(6) 0.137(9) -0.009(5) -0.044(7) 0.005(5) C307 0.097(6) 0.024(3) 0.171(10) -0.005(4) -0.029(6) 0.009(3) C324 0.096(7) 0.081(7) 0.114(9) 0.000(6) -0.041(7) -0.004(6) C308 0.102(6) 0.031(3) 0.142(9) -0.009(4) -0.040(6) 0.001(4) C319 0.086(6) 0.086(7) 0.126(9) 0.009(6) -0.024(6) 0.007(5) C320 0.094(7) 0.050(5) 0.141(10) -0.003(5) -0.038(7) -0.004(4) C325 0.114(8) 0.025(4) 0.162(11) 0.001(5) -0.044(8) -0.003(4) C326 0.110(8) 0.064(6) 0.117(9) 0.000(5) -0.035(7) -0.002(5) C315 0.120(7) 0.036(4) 0.154(10) -0.007(5) -0.067(7) -0.005(4) N312 0.222(15) 0.046(5) 0.210(15) 0.012(7) 0.068(12) 0.015(7) C321 0.095(7) 0.053(5) 0.129(9) 0.000(5) -0.036(7) -0.006(5) C309 0.135(9) 0.034(4) 0.141(10) -0.006(5) -0.023(7) -0.001(5) C314 0.139(9) 0.040(4) 0.136(9) 0.001(5) -0.049(7) 0.001(5) C334 0.132(10) 0.073(7) 0.131(11) 0.008(7) -0.023(9) 0.004(7) C303 0.110(7) 0.055(5) 0.146(10) 0.004(5) -0.040(7) 0.021(5) C306 0.114(7) 0.034(4) 0.154(10) 0.008(5) -0.026(7) 0.018(4) C316 0.094(6) 0.064(5) 0.124(8) -0.006(5) -0.039(6) 0.013(4) C304 0.118(8) 0.061(6) 0.200(14) -0.012(7) -0.098(9) 0.013(5) C302 0.159(11) 0.065(6) 0.174(13) -0.022(7) -0.092(10) 0.035(7) C301 0.163(12) 0.054(6) 0.216(16) -0.028(7) -0.111(12) 0.035(7) C323 0.153(12) 0.052(6) 0.222(18) -0.018(8) 0.050(13) -0.036(7) C322 0.141(11) 0.100(9) 0.148(12) -0.040(8) 0.007(9) -0.042(8) C311 0.167(15) 0.080(10) 0.23(2) 0.029(11) -0.008(15) 0.025(10) C335 0.182(16) 0.098(11) 0.174(16) -0.040(11) 0.019(14) -0.030(10) C305 0.132(10) 0.047(5) 0.29(2) -0.008(8) -0.108(13) 0.016(6) C318 0.137(10) 0.071(7) 0.208(15) 0.028(8) -0.100(11) -0.015(6) C317 0.159(12) 0.048(5) 0.26(2) -0.006(8) -0.123(13) -0.008(6) C310 0.169(12) 0.029(5) 0.28(2) 0.029(7) -0.046(13) 0.022(6) C336 0.215(19) 0.072(9) 0.158(15) 0.003(8) 0.044(14) 0.023(11) C332 0.193(17) 0.071(8) 0.193(17) -0.030(9) 0.048(15) -0.010(9) C312 0.29(3) 0.053(7) 0.185(16) 0.011(8) -0.057(16) -0.052(11) C333 0.173(15) 0.063(7) 0.189(17) -0.017(8) 0.031(13) -0.010(8) C313 0.23(2) 0.050(7) 0.23(2) 0.008(8) -0.052(16) 0.004(9) I302 0.251(6) 0.0560(14) 0.466(10) 0.001(3) -0.264(6) -0.004(2) Zn31 0.142(7) 0.062(4) 0.291(11) -0.045(4) -0.127(6) 0.032(4) I301 0.151(5) 0.312(11) 0.309(8) -0.186(7) -0.075(4) 0.075(5) I405 0.209(5) 0.0517(18) 0.279(8) -0.042(3) 0.077(5) -0.041(2) Zn43 0.166(3) 0.0420(8) 0.141(3) 0.0009(12) -0.0033(17) 0.0122(13) I406 0.266(7) 0.067(2) 0.244(6) 0.048(3) 0.068(6) 0.050(3) N307 0.105(7) 0.074(6) 0.138(9) -0.002(5) -0.027(6) -0.024(5) C327 0.110(8) 0.033(4) 0.176(13) -0.006(6) -0.062(9) 0.001(4) N301 0.127(8) 0.054(5) 0.263(15) -0.039(7) -0.097(9) 0.024(5) N305 0.217(15) 0.043(5) 0.220(16) -0.024(7) 0.020(13) -0.021(7) C331 0.169(14) 0.129(13) 0.210(19) -0.060(13) -0.070(13) -0.049(11) C328 0.113(9) 0.044(5) 0.186(15) -0.007(7) -0.045(9) -0.008(5) C329 0.124(9) 0.074(7) 0.195(15) 0.007(8) -0.050(10) -0.026(7) N311 0.107(8) 0.084(7) 0.203(15) 0.005(9) -0.052(9) -0.001(6) C330 0.19(2) 0.134(16) 0.24(3) -0.037(17) -0.10(2) -0.061(15) I403 0.144(4) 0.0458(14) 0.279(7) 0.020(2) -0.063(4) -0.0034(14) Zn42 0.154(7) 0.030(2) 0.233(9) -0.011(3) -0.086(6) 0.005(3) I404 0.214(7) 0.140(5) 0.237(6) -0.011(4) -0.069(5) 0.078(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 0 0 0.0701 -1 0 0 0.0922 0 -1 0 0.0675 0 1 0 0.1223 -1 -1 0 0.0828 2 1 0 0.0903 0 0 -1 0.0382 0 0 1 0.0363 -1 0 2 0.0478 1 0 -2 0.0615 -2 1 2 0.1112 -2 0 1 0.0722 1 2 -1 0.1096 1 0 1 0.0374 -2 -2 1 0.0830 0 -1 2 0.0622 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 I304 Zn32 I303 129.8(3) . . ? N306 Zn32 I303 108.4(4) . . ? N306 Zn32 I304 103.1(4) . . ? N306 Zn32 N307 96.4(4) . . ? N307 Zn32 I303 106.4(4) . . ? N307 Zn32 I304 107.7(5) . . ? I402 Zn41 I401 127.1(7) . . ? N301 Zn41 I402 113.1(7) . . ? N301 Zn41 I401 99.1(7) . . ? N311 Zn41 I402 114.0(8) 8_465 . ? N311 Zn41 I401 99.4(8) 8_465 . ? N311 Zn41 N301 100.1(7) 8_465 . ? I306 Zn33 I305 123.14(15) . . ? N312 Zn33 I305 101.2(5) . . ? N312 Zn33 I306 113.5(5) . . ? N312 Zn33 N305 98.6(6) . 6_576 ? N305 Zn33 I305 106.7(6) 6_576 . ? N305 Zn33 I306 110.5(6) 6_576 . ? C308 N302 C306 114.8(8) . . ? C308 N304 C307 115.1(8) . . ? C324 N308 C326 115.0(12) . . ? C325 N309 C324 112.1(14) . . ? C307 N303 C306 118.1(9) . . ? C314 N306 Zn32 122.4(6) . . ? C314 N306 C318 115.5(9) . . ? C314 N306 Zn42 125.7(6) . . ? C314 N306 Zn52 117(2) . . ? C318 N306 Zn32 121.6(7) . . ? C318 N306 Zn42 117.6(7) . . ? C318 N306 Zn52 127(2) . . ? C326 N310 C325 114.0(11) . . ? N304 C307 C309 114.0(9) . . ? N303 C307 N304 123.4(8) . . ? N303 C307 C309 122.5(9) . . ? N308 C324 N309 127.5(12) . . ? N308 C324 C321 115.6(12) . . ? N309 C324 C321 116.9(15) . . ? N302 C308 N304 125.3(9) . . ? N302 C308 C316 118.9(8) . . ? N304 C308 C316 115.8(8) . . ? C320 C319 H319 118.6 . . ? N307 C319 H319 118.6 . . ? N307 C319 C320 122.9(14) . . ? C319 C320 H320 121.8 . . ? C321 C320 C319 116.4(11) . . ? C321 C320 H320 121.8 . . ? N309 C325 N310 126.6(12) . . ? N309 C325 C327 116.5(16) . . ? N310 C325 C327 116.8(11) . . ? N308 C326 N310 124.6(16) . . ? N308 C326 C334 115.9(12) . . ? N310 C326 C334 119.5(12) . . ? C314 C315 H315 121.1 . . ? C316 C315 H315 121.1 . . ? C316 C315 C314 117.7(9) . . ? C336 N312 Zn33 114.1(14) . . ? C336 N312 C332 121.0(18) . . ? C336 N312 Zn43 130.8(13) . . ? C336 N312 Zn53 140.4(15) . . ? C332 N312 Zn33 123.8(14) . . ? C332 N312 Zn43 107.8(15) . . ? C332 N312 Zn53 94.9(18) . . ? C320 C321 C324 119.1(11) . . ? C322 C321 C324 119.2(15) . . ? C322 C321 C320 121.3(11) . . ? C310 C309 C307 121.2(11) . . ? C313 C309 C307 122.3(11) . . ? C313 C309 C310 116.4(11) . . ? N306 C314 C315 122.4(9) . . ? N306 C314 H314 118.8 . . ? C315 C314 H314 118.8 . . ? C326 C334 C335 120.9(15) . . ? C333 C334 C326 127.3(15) . . ? C333 C334 C335 110.5(18) . . ? C304 C303 C306 120.1(9) . . ? C302 C303 C306 122.6(11) . . ? C302 C303 C304 117.2(11) . . ? N302 C306 C303 116.5(8) . . ? N303 C306 N302 123.2(10) . . ? N303 C306 C303 120.2(9) . . ? C315 C316 C308 118.1(8) . . ? C317 C316 C308 119.1(11) . . ? C317 C316 C315 122.8(10) . . ? C303 C304 H304 120.7 . . ? C305 C304 C303 118.7(11) . . ? C305 C304 H304 120.7 . . ? C303 C302 H302 119.5 . . ? C303 C302 C301 121.0(13) . . ? C301 C302 H302 119.5 . . ? C302 C301 H301 120.0 . . ? N301 C301 C302 119.9(12) . . ? N301 C301 H301 120.0 . . ? C322 C323 H323 118.4 . . ? N307 C323 H323 118.4 . . ? N307 C323 C322 123.2(13) . . ? C321 C322 C323 117.2(16) . . ? C321 C322 H322 121.4 . . ? C323 C322 H322 121.4 . . ? C310 C311 H311 118.9 . . ? N305 C311 H311 118.9 . . ? N305 C311 C310 122.1(17) . . ? C334 C335 H335 120.5 . . ? C336 C335 C334 119.1(17) . . ? C336 C335 H335 120.5 . . ? C304 C305 H305 118.4 . . ? N301 C305 C304 123.1(12) . . ? N301 C305 H305 118.4 . . ? N306 C318 H318 118.2 . . ? N306 C318 C317 123.6(10) . . ? C317 C318 H318 118.2 . . ? C316 C317 C318 117.9(11) . . ? C316 C317 H317 121.1 . . ? C318 C317 H317 121.1 . . ? C309 C310 C311 118.2(16) . . ? C309 C310 H310 120.9 . . ? C311 C310 H310 120.9 . . ? N312 C336 C335 123.8(18) . . ? N312 C336 H336 118.1 . . ? C335 C336 H336 118.1 . . ? N312 C332 H332 122.2 . . ? C333 C332 N312 115.6(18) . . ? C333 C332 H332 122.2 . . ? C313 C312 H312 120.6 . . ? N305 C312 H312 120.6 . . ? N305 C312 C313 118.7(17) . . ? C334 C333 C332 129.2(18) . . ? C334 C333 H333 115.4 . . ? C332 C333 H333 115.4 . . ? C309 C313 C312 122.5(17) . . ? C309 C313 H313 118.7 . . ? C312 C313 H313 118.7 . . ? I302 Zn31 I301 127.8(5) . . ? N301 Zn31 I302 101.9(6) . . ? N301 Zn31 I301 110.1(7) . . ? N301 Zn31 N311 98.9(7) . 8_465 ? N311 Zn31 I302 101.3(6) 8_465 . ? N311 Zn31 I301 112.7(7) 8_465 . ? N312 Zn43 I405 117.4(6) . . ? N312 Zn43 I406 96.9(5) . . ? I405 Zn43 I406 121.1(4) . . ? N305 Zn43 N312 98.1(7) 6_576 . ? N305 Zn43 I405 120.4(6) 6_576 . ? N305 Zn43 I406 98.0(6) 6_576 . ? C319 N307 Zn32 123.8(12) . . ? C319 N307 Zn42 118.8(12) . . ? C319 N307 Zn52 137(2) . . ? C323 N307 Zn32 117.0(8) . . ? C323 N307 C319 118.6(12) . . ? C323 N307 Zn42 121.8(9) . . ? C323 N307 Zn52 103.9(19) . . ? C331 C327 C325 119(2) . . ? C328 C327 C325 121.7(12) . . ? C328 C327 C331 119.1(16) . . ? C301 N301 Zn41 125.1(9) . . ? C301 N301 Zn31 112.5(10) . . ? C301 N301 Zn51 93.9(14) . . ? C305 N301 Zn41 115.2(9) . . ? C305 N301 C301 119.7(10) . . ? C305 N301 Zn31 125.9(8) . . ? C305 N301 Zn51 141.4(15) . . ? Zn33 N305 Zn53 40.5(11) 6_575 6_575 ? C311 N305 Zn33 127.7(14) . 6_575 ? C311 N305 C312 121.8(13) . . ? C311 N305 Zn43 104.6(14) . 6_575 ? C311 N305 Zn53 87.3(17) . 6_575 ? C312 N305 Zn33 110.4(12) . 6_575 ? C312 N305 Zn43 133.6(13) . 6_575 ? C312 N305 Zn53 150.9(17) . 6_575 ? C327 C331 H331 121.3 . . ? C327 C331 C330 117(3) . . ? C330 C331 H331 121.3 . . ? N301 Zn51 I502 92.6(15) . . ? N301 Zn51 I501 129(2) . . ? N301 Zn51 N311 97.6(17) . 8_465 ? I502 Zn51 I501 111.8(19) . . ? N311 Zn51 I502 99.6(18) 8_465 . ? N311 Zn51 I501 119.9(18) 8_465 . ? N312 Zn53 I506 91.8(15) . . ? N305 Zn53 N312 84.5(15) 6_576 . ? N305 Zn53 I506 85.1(15) 6_576 . ? I505 Zn53 N312 127(2) . . ? I505 Zn53 I506 122.8(18) . . ? C327 C328 H328 120.2 . . ? C329 C328 C327 119.6(16) . . ? C329 C328 H328 120.2 . . ? C328 C329 H329 119.1 . . ? N311 C329 C328 122(2) . . ? N311 C329 H329 119.1 . . ? Zn41 N311 Zn31 16.9(4) 8_566 8_566 ? Zn41 N311 Zn51 35.1(10) 8_566 8_566 ? C329 N311 Zn41 131.5(16) . 8_566 ? C329 N311 Zn31 115.6(16) . 8_566 ? C329 N311 Zn51 100.3(16) . 8_566 ? C330 N311 Zn41 108.5(13) . 8_566 ? C330 N311 Zn31 124.1(13) . 8_566 ? C330 N311 Zn51 136.6(15) . 8_566 ? C330 N311 C329 120.0(16) . . ? C331 C330 H330 119.2 . . ? N311 C330 C331 121.6(19) . . ? N311 C330 H330 119.2 . . ? N306 Zn42 N307 98.3(5) . . ? N306 Zn42 I403 105.6(5) . . ? N306 Zn42 I404 109.2(6) . . ? N307 Zn42 I403 105.2(6) . . ? N307 Zn42 I404 110.3(6) . . ? I403 Zn42 I404 124.9(4) . . ? N306 Zn52 N307 97(3) . . ? N306 Zn52 I503 113(3) . . ? N306 Zn52 I504 95(3) . . ? N307 Zn52 I503 114(3) . . ? N307 Zn52 I504 93(2) . . ? I504 Zn52 I503 136(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 I303 Zn32 2.555(7) . ? I304 Zn32 2.531(6) . ? I402 Zn41 2.531(10) . ? I305 Zn33 2.539(4) . ? I306 Zn33 2.513(4) . ? I401 Zn41 2.551(12) . ? Zn32 N306 2.073(9) . ? Zn32 N307 2.094(12) . ? Zn41 N301 2.122(18) . ? Zn41 N311 2.06(2) 8_465 ? Zn33 N312 2.097(16) . ? Zn33 N305 2.159(11) 6_576 ? N302 C308 1.315(12) . ? N302 C306 1.384(13) . ? N304 C307 1.385(13) . ? N304 C308 1.339(11) . ? N308 C324 1.300(18) . ? N308 C326 1.330(16) . ? N309 C324 1.344(17) . ? N309 C325 1.319(16) . ? N303 C307 1.290(14) . ? N303 C306 1.326(13) . ? N306 C314 1.340(13) . ? N306 C318 1.348(15) . ? N306 Zn42 2.040(11) . ? N306 Zn52 2.05(7) . ? N310 C325 1.351(19) . ? N310 C326 1.330(17) . ? C307 C309 1.472(11) . ? C324 C321 1.497(17) . ? C308 C316 1.514(14) . ? C319 H319 0.9500 . ? C319 C320 1.405(17) . ? C319 N307 1.340(16) . ? C320 H320 0.9500 . ? C320 C321 1.388(19) . ? C325 C327 1.503(19) . ? C326 C334 1.45(2) . ? C315 H315 0.9500 . ? C315 C314 1.395(14) . ? C315 C316 1.342(14) . ? N312 C336 1.28(3) . ? N312 C332 1.35(2) . ? N312 Zn43 2.148(18) . ? N312 Zn53 2.42(4) . ? C321 C322 1.354(19) . ? C309 C310 1.356(17) . ? C309 C313 1.35(2) . ? C314 H314 0.9500 . ? C334 C335 1.48(2) . ? C334 C333 1.32(2) . ? C303 C306 1.439(16) . ? C303 C304 1.391(16) . ? C303 C302 1.367(16) . ? C316 C317 1.290(15) . ? C304 H304 0.9500 . ? C304 C305 1.375(16) . ? C302 H302 0.9500 . ? C302 C301 1.381(17) . ? C301 H301 0.9500 . ? C301 N301 1.340(19) . ? C323 H323 0.9500 . ? C323 C322 1.41(2) . ? C323 N307 1.301(19) . ? C322 H322 0.9500 . ? C311 H311 0.9500 . ? C311 C310 1.41(2) . ? C311 N305 1.24(2) . ? C335 H335 0.9500 . ? C335 C336 1.32(3) . ? C305 H305 0.9500 . ? C305 N301 1.297(18) . ? C318 H318 0.9500 . ? C318 C317 1.389(17) . ? C317 H317 0.9500 . ? C310 H310 0.9500 . ? C336 H336 0.9500 . ? C332 H332 0.9500 . ? C332 C333 1.33(2) . ? C312 H312 0.9500 . ? C312 C313 1.358(19) . ? C312 N305 1.31(3) . ? C333 H333 0.9500 . ? C313 H313 0.9500 . ? I302 Zn31 2.541(9) . ? Zn31 I301 2.557(11) . ? Zn31 N301 2.096(15) . ? Zn31 N311 2.120(19) 8_465 ? I405 Zn43 2.509(10) . ? Zn43 I406 2.530(10) . ? Zn43 N305 2.126(13) 6_576 ? N307 Zn42 2.067(13) . ? N307 Zn52 2.09(7) . ? C327 C331 1.40(2) . ? C327 C328 1.37(2) . ? N301 Zn51 2.09(2) . ? N305 Zn53 2.38(5) 6_575 ? C331 H331 0.9500 . ? C331 C330 1.40(3) . ? I502 Zn51 2.537(19) . ? Zn51 I501 2.552(18) . ? Zn51 N311 2.17(6) 8_465 ? I505 Zn53 2.24(5) . ? I506 Zn53 2.92(5) . ? C328 H328 0.9500 . ? C328 C329 1.37(2) . ? C329 H329 0.9500 . ? C329 N311 1.33(2) . ? N311 C330 1.32(3) . ? C330 H330 0.9500 . ? I403 Zn42 2.510(10) . ? Zn42 I404 2.529(11) . ? I503 Zn52 2.69(6) . ? I504 Zn52 2.50(7) . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Zn32 N306 C314 C315 -170.9(12) . . . . ? Zn32 N306 C318 C317 174.6(17) . . . . ? Zn41 N311 C330 C331 -176.0(19) 8_566 . . . ? Zn33 N312 C336 C335 172.5(16) . . . . ? Zn33 N312 C332 C333 -168.7(14) . . . . ? N302 C308 C316 C315 -1(2) . . . . ? N302 C308 C316 C317 176.2(17) . . . . ? N304 C307 C309 C310 -174.6(17) . . . . ? N304 C307 C309 C313 3(2) . . . . ? N304 C308 C316 C315 177.5(13) . . . . ? N304 C308 C316 C317 -5(2) . . . . ? N308 C324 C321 C320 -179.1(10) . . . . ? N308 C324 C321 C322 8.8(16) . . . . ? N308 C326 C334 C335 176.0(13) . . . . ? N308 C326 C334 C333 -18.3(19) . . . . ? N309 C324 C321 C320 -1.0(14) . . . . ? N309 C324 C321 C322 -173.1(12) . . . . ? N309 C325 C327 C331 -154.3(13) . . . . ? N309 C325 C327 C328 17.7(15) . . . . ? N303 C307 C309 C310 1(3) . . . . ? N303 C307 C309 C313 178.6(19) . . . . ? N306 C318 C317 C316 -4(4) . . . . ? N310 C325 C327 C331 24.5(16) . . . . ? N310 C325 C327 C328 -163.5(11) . . . . ? N310 C326 C334 C335 -2.4(18) . . . . ? N310 C326 C334 C333 163.3(14) . . . . ? C307 N304 C308 N302 1(2) . . . . ? C307 N304 C308 C316 -177.6(12) . . . . ? C307 N303 C306 N302 2(2) . . . . ? C307 N303 C306 C303 -179.5(14) . . . . ? C307 C309 C310 C311 -178.8(17) . . . . ? C307 C309 C313 C312 -179(2) . . . . ? C324 N308 C326 N310 0.3(16) . . . . ? C324 N308 C326 C334 -178.1(10) . . . . ? C324 N309 C325 N310 -0.5(15) . . . . ? C324 N309 C325 C327 178.2(9) . . . . ? C324 C321 C322 C323 178.9(13) . . . . ? C308 N302 C306 N303 -3(2) . . . . ? C308 N302 C306 C303 177.9(12) . . . . ? C308 N304 C307 N303 -3(2) . . . . ? C308 N304 C307 C309 172.8(12) . . . . ? C308 C316 C317 C318 -176.1(18) . . . . ? C319 C320 C321 C324 -177.1(9) . . . . ? C319 C320 C321 C322 -5.1(17) . . . . ? C320 C319 N307 Zn32 168.5(8) . . . . ? C320 C319 N307 C323 -2.5(18) . . . . ? C320 C319 N307 Zn42 167.1(8) . . . . ? C320 C319 N307 Zn52 165(3) . . . . ? C320 C321 C322 C323 7(2) . . . . ? C325 N309 C324 N308 2.6(15) . . . . ? C325 N309 C324 C321 -175.2(8) . . . . ? C325 N310 C326 N308 1.5(15) . . . . ? C325 N310 C326 C334 179.8(10) . . . . ? C325 C327 C331 C330 179.5(17) . . . . ? C325 C327 C328 C329 -176.2(10) . . . . ? C326 N308 C324 N309 -2.5(16) . . . . ? C326 N308 C324 C321 175.3(9) . . . . ? C326 N310 C325 N309 -1.4(16) . . . . ? C326 N310 C325 C327 -180.0(9) . . . . ? C326 C334 C335 C336 178.0(16) . . . . ? C326 C334 C333 C332 -175.7(17) . . . . ? C315 C316 C317 C318 1(3) . . . . ? N312 C332 C333 C334 5(3) . . . . ? C314 N306 C318 C317 3(3) . . . . ? C314 C315 C316 C308 179.5(13) . . . . ? C314 C315 C316 C317 2(3) . . . . ? C334 C335 C336 N312 -9(3) . . . . ? C303 C304 C305 N301 0(3) . . . . ? C303 C302 C301 N301 3(3) . . . . ? C306 N302 C308 N304 2(2) . . . . ? C306 N302 C308 C316 -179.6(12) . . . . ? C306 N303 C307 N304 1(2) . . . . ? C306 N303 C307 C309 -173.8(13) . . . . ? C306 C303 C304 C305 -179.8(18) . . . . ? C306 C303 C302 C301 178.2(17) . . . . ? C316 C315 C314 N306 -3(2) . . . . ? C304 C303 C306 N302 -2(2) . . . . ? C304 C303 C306 N303 179.6(15) . . . . ? C304 C303 C302 C301 1(3) . . . . ? C304 C305 N301 Zn41 -176.8(18) . . . . ? C304 C305 N301 C301 5(3) . . . . ? C304 C305 N301 Zn31 168.2(17) . . . . ? C304 C305 N301 Zn51 152(3) . . . . ? C302 C303 C306 N302 -178.3(15) . . . . ? C302 C303 C306 N303 3(2) . . . . ? C302 C303 C304 C305 -3(3) . . . . ? C302 C301 N301 Zn41 175.5(16) . . . . ? C302 C301 N301 C305 -6(3) . . . . ? C302 C301 N301 Zn31 -171.8(16) . . . . ? C302 C301 N301 Zn51 -167(2) . . . . ? C322 C323 N307 Zn32 -167.0(14) . . . . ? C322 C323 N307 C319 5(2) . . . . ? C322 C323 N307 Zn42 -164.7(14) . . . . ? C322 C323 N307 Zn52 -166(3) . . . . ? C335 C334 C333 C332 -9(3) . . . . ? C318 N306 C314 C315 1(2) . . . . ? C310 C309 C313 C312 -2(4) . . . . ? C310 C311 N305 Zn33 -177.6(16) . . . 6_575 ? C310 C311 N305 C312 6(4) . . . . ? C310 C311 N305 Zn43 -175.5(19) . . . 6_575 ? C310 C311 N305 Zn53 -175(2) . . . 6_575 ? C336 N312 C332 C333 -1(3) . . . . ? C332 N312 C336 C335 4(3) . . . . ? C333 C334 C335 C336 10(2) . . . . ? C313 C309 C310 C311 3(3) . . . . ? C313 C312 N305 Zn33 179(2) . . . 6_575 ? C313 C312 N305 C311 -4(4) . . . . ? C313 C312 N305 Zn43 178.1(19) . . . 6_575 ? C313 C312 N305 Zn53 177(3) . . . 6_575 ? Zn31 N311 C330 C331 -169.0(16) 8_566 . . . ? Zn43 N312 C336 C335 -167.8(15) . . . . ? Zn43 N312 C332 C333 172.1(15) . . . . ? N307 C319 C320 C321 2.7(15) . . . . ? N307 C323 C322 C321 -7(3) . . . . ? C327 C331 C330 N311 -8(3) . . . . ? C327 C328 C329 N311 1(2) . . . . ? N305 C311 C310 C309 -6(4) . . . . ? N305 C312 C313 C309 2(4) . . . . ? C331 C327 C328 C329 -4.3(19) . . . . ? Zn51 N311 C330 C331 -150(2) 8_566 . . . ? Zn53 N312 C336 C335 -148(2) . . . . ? Zn53 N312 C332 C333 161.0(19) . . . . ? C328 C327 C331 C330 7(3) . . . . ? C328 C329 N311 Zn41 179.7(11) . . . 8_566 ? C328 C329 N311 Zn31 172.9(11) . . . 8_566 ? C328 C329 N311 Zn51 161.5(15) . . . 8_566 ? C328 C329 N311 C330 -2(3) . . . . ? C329 N311 C330 C331 5(3) . . . . ? Zn42 N306 C314 C315 -166.0(12) . . . . ? Zn42 N306 C318 C317 170.8(18) . . . . ? Zn52 N306 C314 C315 175(2) . . . . ? Zn52 N306 C318 C317 -171(3) . . . . ? 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 0.9994 0.0001 -0.0001 -0.0071 0.0375 -0.0248 -0.9994 -0.0001 0.0001 0.0071 -0.0375 0.0248 0.0000 -1.0007 0.0001 -0.0092 0.0552 0.0859 -0.0000 1.0007 -0.0001 0.0092 -0.0552 -0.0859 -0.9994 -1.0008 0.0002 -0.0021 0.0177 0.1107 1.9988 1.0009 -0.0003 -0.0050 0.0198 -0.1356 -0.0003 -0.0007 -0.9993 0.0520 0.0013 0.0049 0.0003 0.0007 0.9993 -0.0520 -0.0013 -0.0049 -0.9988 0.0013 1.9987 -0.0969 -0.0401 0.0150 0.9988 -0.0013 -1.9987 0.0969 0.0401 -0.0150 -1.9982 1.0020 1.9988 -0.0806 -0.1328 -0.0461 -1.9985 0.0006 0.9995 -0.0378 -0.0763 0.0447 0.9991 2.0009 -0.9996 0.0634 -0.0715 -0.1917 0.9997 0.0007 0.9992 -0.0592 0.0362 -0.0297 -1.9984 -2.0009 0.9997 -0.0562 0.0340 0.2166 0.0006 -0.9994 1.9987 -0.1133 0.0526 0.0761 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 -0.466 -0.074 -0.216 3387.2 928.6 ? 2 -0.004 -0.082 -0.254 3387.2 928.6 ?