#------------------------------------------------------------------------------ #$Date: 2024-06-13 05:30:55 +0300 (Thu, 13 Jun 2024) $ #$Revision: 292346 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571835.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_1571835 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 'C38.783 H26.968 I6 N12 O0.557 Zn3' _chemical_formula_sum 'C38.78 H26.97 I6 N12 O0.56 Zn3' _chemical_formula_weight 1627.49 _chemical_name_systematic ; (2',6'-dimethoxy-[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 2024-02-01 _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 102.185(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 34.7075(8) _cell_length_b 14.9722(3) _cell_length_c 31.1023(9) _cell_measurement_reflns_used 9887 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 73.3800 _cell_measurement_theta_min 2.8970 _cell_volume 15798.1(7) _computing_cell_refinement 'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)' _computing_data_collection 'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)' _computing_data_reduction 'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)' _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 6000HE' _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _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 -174.00 -88.00 0.50 4.50 -- -103.00 -55.00 24.00 172 2 \w -61.00 -30.00 0.50 4.50 -- -103.00 55.00 167.00 62 3 \w -62.00 -37.00 0.50 4.50 -- -103.00 61.00 90.00 50 4 \w -174.00 -83.00 0.50 4.50 -- -103.00 -94.00 -30.00 182 5 \w -174.00-123.00 0.50 4.50 -- -103.00 -45.00 90.00 102 6 \w -67.00 -31.00 0.50 4.50 -- -103.00 61.00 60.00 72 7 \w -65.00 -40.00 0.50 4.50 -- -103.00 61.00 120.00 50 8 \w -103.00 -73.00 0.50 4.50 -- -103.00 77.00-150.00 60 9 \w -69.00 -44.00 0.50 4.50 -- -103.00 61.00 30.00 50 10 \w -55.00 -30.00 0.50 4.50 -- -103.00 77.00-150.00 50 11 \w -100.00 -41.00 0.50 4.50 -- -103.00 77.00-120.00 118 12 \w -162.00 -88.00 0.50 4.50 -- -103.00 -61.00 120.00 148 13 \w 95.00 131.00 0.50 4.50 -- 101.75 55.00 167.00 72 14 \w 36.00 63.00 0.50 4.50 -- 101.75 -55.00 24.00 54 15 \w 30.00 69.00 0.50 4.50 -- 101.75 -61.00-120.00 78 16 \w 90.00 135.00 0.50 4.50 -- 101.75 45.00 -90.00 90 17 \w 33.00 70.00 0.50 4.50 -- 101.75 -61.00 -30.00 74 18 \w 33.00 72.00 0.50 4.50 -- 101.75 -61.00 -90.00 78 19 \w 47.00 73.00 0.50 4.50 -- 101.75 -61.00 150.00 52 20 \w -23.00 26.00 0.50 0.73 -- -46.48 55.00 167.00 98 21 \w -117.00 -43.00 0.50 0.73 -- -46.48 -55.00 24.00 148 22 \w 49.00 77.00 0.50 0.73 -- 46.48 55.00 167.00 56 23 \w -6.00 19.00 0.50 0.73 -- 46.48 -55.00 24.00 50 24 \w -23.00 28.00 0.50 0.73 -- -46.48 19.00 -30.00 102 25 \w -23.00 28.00 0.50 0.73 -- -46.48 19.00 150.00 102 26 \w -23.00 17.00 0.50 0.73 -- -46.48 19.00 -60.00 80 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_details 'Rigaku Oxford Difffraction, UG2 \k goniometer' _diffrn_measurement_device_type ; Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE 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 -0.0048521000 _diffrn_orient_matrix_UB_12 -0.0068646000 _diffrn_orient_matrix_UB_13 -0.0502515000 _diffrn_orient_matrix_UB_21 0.0336458000 _diffrn_orient_matrix_UB_22 0.0679628000 _diffrn_orient_matrix_UB_23 0.0018018000 _diffrn_orient_matrix_UB_31 0.0301268000 _diffrn_orient_matrix_UB_32 -0.0769988000 _diffrn_orient_matrix_UB_33 0.0060795000 _diffrn_radiation_collimation 0.3 _diffrn_radiation_monochromator 'Varimax focusing mirrors' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0416 _diffrn_reflns_av_unetI/netI 0.0348 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 41 _diffrn_reflns_limit_h_min -40 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_number 53948 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.251 _diffrn_reflns_theta_min 2.605 _diffrn_source 'Rotating anode' _diffrn_source_current 30.0 _diffrn_source_power 1.2 _diffrn_source_target Cu _diffrn_source_type 'Rigaku 007 HF' _diffrn_source_voltage 40.0 _exptl_absorpt_coefficient_mu 19.689 _exptl_absorpt_correction_T_max 0.364 _exptl_absorpt_correction_T_min 0.130 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021) 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 'light yellow' _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.369 _exptl_crystal_description block _exptl_crystal_F_000 6049 _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.07 _refine_diff_density_max 1.221 _refine_diff_density_min -1.130 _refine_diff_density_rms 0.229 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 753 _refine_ls_number_reflns 14397 _refine_ls_number_restraints 293 _refine_ls_restrained_S_all 1.044 _refine_ls_R_factor_all 0.1126 _refine_ls_R_factor_gt 0.0936 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1960P)^2^+82.0058P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3026 _refine_ls_wR_factor_ref 0.3224 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10040 _reflns_number_total 14397 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lt5068.cif _cod_data_source_block 4_10_96b _cod_database_code 1571835 _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 0.339 _shelx_estimated_absorpt_t_min 0.145 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups, All O(H) groups 2. Restrained distances C13A-C5A 1.51 with sigma of 0.02 C7A-C4A 1.5 with sigma of 0.02 O1A-C13A = O2A-C14A = O3A-C15A 1.43 with sigma of 0.02 O3A-C12A 1.37 with sigma of 0.02 C5A-O1A 2.4 with sigma of 0.04 C8A-C14A 2.4 with sigma of 0.04 C6A-C13A 2.5 with sigma of 0.04 C4A-C13A 2.5 with sigma of 0.04 C7A-O3A 2.35 with sigma of 0.04 C12A-C15A 2.4 with sigma of 0.02 C12A-C4A \\sim C4A-C8A with sigma of 0.04 C3A-C7A \\sim C7A-C5A with sigma of 0.04 I405-Zn43 \\sim I305-Zn33 with sigma of 0.02 I406-N307 \\sim I306-N307 with sigma of 0.04 I406-Zn43 \\sim I306-Zn33 with sigma of 0.02 Zn43-N307 \\sim Zn33-N307 with sigma of 0.02 Zn43-N306 \\sim Zn33-N306 with sigma of 0.02 I406-N306 \\sim I306-N306 with sigma of 0.04 I405-I406 \\sim I305-I306 with sigma of 0.04 I405-N307 \\sim I305-N307 with sigma of 0.04 I405-N306 \\sim I305-N306 with sigma of 0.04 I401-N301 \\sim I301-N301 with sigma of 0.04 I402-I401 \\sim I302-I301 with sigma of 0.04 I402-Zn41 \\sim I302-Zn31 with sigma of 0.02 I402-N301 \\sim I302-N301 with sigma of 0.04 I401-Zn41 \\sim I301-Zn31 with sigma of 0.02 Zn41-N301 \\sim Zn31-N301 with sigma of 0.02 I304-N305 \\sim I404-N305 with sigma of 0.04 I303-I304 \\sim I403-I404 with sigma of 0.04 I303-N305 \\sim I403-N305 with sigma of 0.04 Zn32-N305 \\sim Zn42-N305 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 I501-Zn51 \\sim I401-Zn41 with sigma of 0.02 I402-Zn41 \\sim I502-Zn51 with sigma of 0.02 Zn41-N301 \\sim Zn51-N301 with sigma of 0.02 N307-C323 \\sim N307-C423 with sigma of 0.02 C321-C322 \\sim C321-C422 with sigma of 0.02 C323-C322 \\sim C423-C422 with sigma of 0.02 N307-C322 \\sim N307-C422 with sigma of 0.04 C321-C323 \\sim C321-C423 with sigma of 0.04 3. Restrained planarity C4A, C5A, C6A, C13A with sigma of 0.1 4. Uiso/Uaniso restraints and constraints C7A \\sim O2A \\sim C8A \\sim C14A \\sim C9A \\sim C10A \\sim C12A \\sim C4A \\sim C11A \\sim O3A \\sim C5A \\sim C3A \\sim C15A \\sim C13A \\sim C6A \\sim C2A \\sim O1A \\sim C1A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A Uanis(C422) = Uanis(C423) = Uanis(C323) = Uanis(C322) 5. Rigid body (RIGU) restrains C7A, O2A, C8A, C14A, C9A, C10A, C12A, C4A, C11A, O3A, C5A, C3A, C15A, C13A, C6A, C2A, O1A, C1A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others Sof(I305)=Sof(Zn33)=Sof(I306)=1-FVAR(1) Sof(I405)=Sof(I406)=Sof(Zn43)=FVAR(1) Sof(C423)=Sof(H423)=Sof(C422)=Sof(H422)=1-FVAR(2) Sof(C323)=Sof(H323)=Sof(C322)=Sof(H322)=FVAR(2) Fixed Sof: I402(0.38642) I401(0.38642) I303(0.52003) I304(0.52003) Zn41(0.38642) Zn32(0.52003) I302(0.57441) Zn31(0.57441) I301(0.57441) Zn42(0.43315) I403(0.43315) I404(0.43315) I504(0.04681) I503(0.04681) Zn52(0.04681) I502(0.03918) I501(0.03918) Zn51(0.03918) O2A(0.18551) O3A(0.18551) C8A(0.18551) C9A(0.18551) H9A(0.18551) C10A(0.18551) H10A(0.18551) C11A(0.18551) H11A(0.18551) C12A(0.18551) C7A(0.18551) C15A(0.18551) H15A(0.18551) H15B(0.18551) H15C(0.18551) C14A(0.18551) H14A(0.18551) H14B(0.18551) H14C(0.18551) C13A(0.18551) H13A(0.18551) H13B(0.18551) C4A(0.18551) C5A(0.18551) C6A(0.18551) H6A(0.18551) C1A(0.18551) H1A(0.18551) C2A(0.18551) H2A(0.18551) C3A(0.18551) H3A(0.18551) O1A(0.18551) H1AA(0.18551) Fixed Uiso: I504(0.08) I503(0.08) Zn52(0.08) I502(0.08) I501(0.08) Zn51(0.08) 7.a Secondary CH2 refined with riding coordinates: C13A(H13A,H13B) 7.b Aromatic/amide H refined with riding coordinates: C328(H328), C304(H304), C305(H305), C329(H329), C314(H314), C320(H320), C315(H315), C319(H319), C317(H317), C318(H318), C313(H313), C312(H312), C311(H311), C310(H310), C01C(H01C), C302(H302), C334(H334), C335(H335), C332(H332), C301(H301), C330(H330), C331(H331), C323(H323), C322(H322), C9A(H9A), C10A(H10A), C11A(H11A), C423(H423), C422(H422), C6A(H6A), C1A(H1A), C2A(H2A), C3A(H3A) 7.c Fitted hexagon refined as free rotating group: C8A(C9A,C10A,C11A,C12A,C7A), C4A(C5A,C6A,C1A,C2A,C3A) 7.d Tetrahedral OH refined with riding coordinates: O1A(H1AA) 7.e Idealised Me refined with everything fixed: C15A(H15A,H15B,H15C), C14A(H14A,H14B,H14C) ; _shelx_res_file ; TITL 2022ncs7181a_rc1_a.res in C2/c 2022ncs7181a_rc1.res created by SHELXL-2016/6 at 10:59:01 on 01-Feb-2024 REM Old TITL 2022NCS7181a_RC1 in C2/c REM SHELXT solution in C2/c REM R1 0.463, Rweak 0.149, Alpha 0.095, Orientation as input REM Formula found by SHELXT: C38 N9 O Zn9 CELL 1.54184 34.7075 14.9722 31.1023 90 102.185 90 ZERR 8 0.0008 0.0003 0.0009 0 0.002 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H I N O Zn UNIT 310.26 215.75 48 96 4.45 24 DFIX 1.51 C13A C5A DFIX 1.5 C7A C4A SADI 0.04 C12A C4A C4A C8A SADI 0.04 C3A C7A C7A C5A DFIX 1.43 O1A C13A O2A C14A O3A C15A DANG 2.4 C5A O1A SADI I405 Zn43 I305 Zn33 DANG 2.4 C8A C14A DANG 2.5 C6A C13A DANG 2.5 C4A C13A FLAT C4A C5A C6A C13A DFIX 1.37 O3A C12A DANG 2.35 C7A O3A DANG 2.4 0.02 C12A C15A SIMU C7A O2A C8A C14A C9A C10A C12A C4A C11A O3A C5A C3A C15A C13A C6A C2A = O1A C1A RIGU C7A O2A C8A C14A C9A C10A C12A C4A C11A O3A C5A C3A C15A C13A C6A C2A = O1A C1A SADI 0.04 I406 N307 I306 N307 SADI I406 Zn43 I306 Zn33 SADI Zn43 N307 Zn33 N307 SADI Zn43 N306 Zn33 N306 SADI 0.04 I406 N306 I306 N306 SADI 0.04 I405 I406 I305 I306 SADI 0.04 I405 N307 I305 N307 SADI 0.04 I405 N306 I305 N306 SADI 0.04 I401 N301 I301 N301 SADI 0.04 I402 I401 I302 I301 SADI I402 Zn41 I302 Zn31 SADI 0.04 I402 N301 I302 N301 SADI I401 Zn41 I301 Zn31 SADI Zn41 N301 Zn31 N301 SADI 0.04 I304 N305 I404 N305 SADI 0.04 I303 I304 I403 I404 SADI 0.04 I303 N305 I403 N305 SADI Zn32 N305 Zn42 N305 SADI I303 Zn32 I403 Zn42 SADI I304 Zn32 I404 Zn42 SADI I501 Zn51 I401 Zn41 SADI I402 Zn41 I502 Zn51 SADI Zn41 N301 Zn51 N301 SADI N307 C323 N307 C423 SADI C321 C322 C321 C422 SADI C323 C322 C423 C422 SADI 0.04 N307 C322 N307 C422 SADI 0.04 C321 C323 C321 C423 EADP C422 C423 C323 C322 L.S. 4 0 0 PLAN 67 SIZE 0.07 0.15 0.16 TEMP -173(2) CONF BOND $H list 4 MORE -1 fmap 2 53 acta OMIT 1 3 0 REM REM REM WGHT 0.196000 82.005798 FVAR 0.06909 0.48118 0.68136 PART 1 I402 3 0.022477 0.355862 0.134847 10.38642 0.10662 0.06711 = 0.08758 -0.01347 -0.01950 -0.01145 I401 3 0.113175 0.260538 0.062439 10.38642 0.09508 0.04781 = 0.12149 0.00020 -0.01369 0.00284 I405 3 0.392685 0.258210 0.401223 21.00000 0.14653 0.07460 = 0.16425 0.00477 0.00097 0.02915 I406 3 0.350538 0.411456 0.507910 21.00000 0.09667 0.17113 = 0.16557 0.04768 0.04014 0.00251 I303 3 0.128019 1.162877 0.195351 10.52003 0.16403 0.05081 = 0.09402 0.00931 0.00968 0.01864 I304 3 0.233710 1.233687 0.294502 10.52003 0.12255 0.04898 = 0.13167 -0.02081 0.04026 -0.01863 ZN43 6 0.375386 0.399612 0.436660 21.00000 0.07164 0.06696 = 0.13785 0.01526 -0.00235 -0.00933 ZN41 6 0.078053 0.382606 0.096142 10.38642 0.09143 0.03995 = 0.11770 -0.00729 -0.04011 -0.01113 ZN32 6 0.172124 1.141013 0.270337 10.52003 0.11288 0.03632 = 0.09156 -0.00434 0.01752 0.00111 PART 0 N302 4 0.221082 0.553457 0.271561 11.00000 0.08712 0.03246 = 0.09646 0.01069 -0.02997 -0.01237 N308 4 0.523460 0.728565 0.472072 11.00000 0.07662 0.05761 = 0.09081 -0.00880 -0.01853 -0.00388 N310 4 0.575594 0.777792 0.438062 11.00000 0.07660 0.05256 = 0.10400 0.00026 -0.00958 0.00214 N304 4 0.235748 0.690087 0.310286 11.00000 0.09918 0.03537 = 0.09537 0.00036 -0.02293 -0.01731 N303 4 0.182217 0.682179 0.249494 11.00000 0.09286 0.02721 = 0.09939 0.00676 -0.02370 -0.00343 N312 4 0.566009 1.016816 0.548087 11.00000 0.10714 0.06290 = 0.11458 -0.01559 -0.03661 0.00034 N309 4 0.540208 0.644439 0.413982 11.00000 0.07839 0.05222 = 0.12384 -0.00965 0.00451 -0.00512 N307 4 0.422296 0.486698 0.445277 11.00000 0.07835 0.07477 = 0.10631 -0.00217 -0.00950 -0.01683 N306 4 0.332441 0.470727 0.393852 11.00000 0.08674 0.04763 = 0.11223 0.01441 -0.03348 -0.01373 N301 4 0.121670 0.450582 0.140024 11.00000 0.12502 0.04143 = 0.12162 0.02071 -0.06359 -0.02156 C325 1 0.552206 0.786135 0.465980 11.00000 0.06700 0.05303 = 0.09608 -0.00120 -0.02016 -0.00287 C324 1 0.518414 0.661241 0.443520 11.00000 0.06715 0.05241 = 0.09012 -0.01046 -0.00134 0.00352 N305 4 0.187247 1.006278 0.279287 11.00000 0.11567 0.04703 = 0.17103 0.01143 0.03150 0.00905 C306 1 0.190614 0.595107 0.246128 11.00000 0.08141 0.03158 = 0.09986 0.00811 -0.01992 -0.01217 C308 1 0.241650 0.604865 0.304689 11.00000 0.08014 0.03457 = 0.09560 0.00681 -0.02102 -0.01283 C327 1 0.555997 0.868567 0.494153 11.00000 0.07363 0.05316 = 0.09807 -0.00285 -0.02573 -0.00625 C328 1 0.530490 0.887934 0.520633 11.00000 0.07448 0.05455 = 0.09540 -0.01103 -0.02383 0.00614 AFIX 43 H328 2 0.508908 0.849404 0.521450 11.00000 -1.20000 AFIX 0 N311 4 0.643424 0.658979 0.322374 11.00000 0.13510 0.05728 = 0.17097 -0.00930 0.06809 -0.00523 C316 1 0.273643 0.558825 0.336063 11.00000 0.09165 0.03641 = 0.08980 0.00660 -0.01803 -0.00996 C321 1 0.485787 0.600419 0.445212 11.00000 0.07281 0.04915 = 0.10896 -0.01736 0.00328 0.00141 C303 1 0.166905 0.544281 0.209079 11.00000 0.08716 0.03819 = 0.10348 0.01160 -0.03024 -0.01619 C307 1 0.206286 0.726289 0.280644 11.00000 0.08007 0.03316 = 0.10203 0.00327 -0.01322 -0.00471 C309 1 0.199364 0.825398 0.282622 11.00000 0.09520 0.02892 = 0.11234 0.00105 -0.00463 -0.00526 C304 1 0.174506 0.455761 0.200851 11.00000 0.08477 0.05286 = 0.08836 -0.00135 -0.02919 0.00347 AFIX 43 H304 2 0.196032 0.425528 0.218953 11.00000 -1.20000 AFIX 0 C305 1 0.151157 0.412750 0.166981 11.00000 0.11461 0.04691 = 0.09366 0.00215 -0.03455 0.00068 AFIX 43 H305 2 0.156439 0.351593 0.162476 11.00000 -1.20000 AFIX 0 C329 1 0.536310 0.965058 0.546646 11.00000 0.09897 0.05788 = 0.09727 -0.00949 -0.03656 0.01727 AFIX 43 H329 2 0.517591 0.979589 0.563850 11.00000 -1.20000 AFIX 0 C314 1 0.311563 0.428607 0.359250 11.00000 0.09480 0.05209 = 0.12721 0.00970 -0.04571 -0.01169 AFIX 43 H314 2 0.317777 0.368046 0.354622 11.00000 -1.20000 AFIX 0 C326 1 0.568988 0.703950 0.412869 11.00000 0.06686 0.05382 = 0.11586 -0.00878 -0.00441 0.00259 C320 1 0.466869 0.598808 0.478669 11.00000 0.08307 0.06665 = 0.11108 -0.00538 -0.00245 -0.02378 AFIX 43 H320 2 0.474682 0.638163 0.502902 11.00000 -1.20000 AFIX 0 C315 1 0.281604 0.467778 0.329940 11.00000 0.10129 0.03691 = 0.11802 -0.00017 -0.03806 -0.00802 AFIX 43 H315 2 0.266533 0.434836 0.306111 11.00000 -1.20000 AFIX 0 C319 1 0.435279 0.538507 0.477883 11.00000 0.09499 0.06919 = 0.12544 -0.00222 0.00127 -0.02035 AFIX 43 H319 2 0.423212 0.536407 0.502585 11.00000 -1.20000 AFIX 0 C317 1 0.295337 0.603174 0.371171 11.00000 0.11406 0.04321 = 0.11819 0.00289 -0.05274 -0.00702 AFIX 43 H317 2 0.290705 0.664409 0.376283 11.00000 -1.20000 AFIX 0 C318 1 0.324535 0.555207 0.399221 11.00000 0.11465 0.04691 = 0.12763 0.00666 -0.05575 -0.01854 AFIX 43 H318 2 0.339760 0.585526 0.423882 11.00000 -1.20000 AFIX 0 C313 1 0.225418 0.879270 0.310579 11.00000 0.10111 0.03651 = 0.13477 -0.01409 -0.00519 -0.00799 AFIX 43 H313 2 0.247158 0.854604 0.330853 11.00000 -1.20000 AFIX 0 C333 1 0.593829 0.690244 0.381026 11.00000 0.08482 0.06337 = 0.13073 -0.00303 0.01414 -0.00278 C312 1 0.218930 0.971022 0.308233 11.00000 0.12508 0.04768 = 0.15192 -0.01817 0.02019 -0.01892 AFIX 43 H312 2 0.236681 1.009743 0.326927 11.00000 -1.20000 AFIX 0 C311 1 0.162282 0.953869 0.254952 11.00000 0.12468 0.04497 = 0.18625 0.02147 -0.00775 -0.00009 AFIX 43 H311 2 0.139725 0.979599 0.236442 11.00000 -1.20000 AFIX 0 C310 1 0.166631 0.863095 0.254439 11.00000 0.10696 0.06214 = 0.14956 0.01740 -0.01155 0.01320 AFIX 43 H310 2 0.147966 0.826709 0.235494 11.00000 -1.20000 AFIX 0 C01C 1 0.587032 0.921986 0.493995 11.00000 0.12285 0.07653 = 0.15262 -0.02438 0.02780 -0.02483 AFIX 43 H01C 2 0.605388 0.910319 0.475947 11.00000 -1.20000 AFIX 0 C302 1 0.136045 0.585556 0.181458 11.00000 0.17932 0.03066 = 0.18606 -0.00730 -0.12001 0.00828 AFIX 43 H302 2 0.129668 0.646228 0.185574 11.00000 -1.20000 AFIX 0 C334 1 0.631669 0.733804 0.387439 11.00000 0.09842 0.08617 = 0.19164 -0.01691 0.04947 -0.01860 AFIX 43 H334 2 0.641141 0.773333 0.411213 11.00000 -1.20000 AFIX 0 C335 1 0.653474 0.712335 0.355069 11.00000 0.10719 0.16632 = 0.15183 0.00983 0.05174 -0.02951 PART 4 AFIX 43 H335 2 0.678366 0.740723 0.357937 11.00000 -1.20000 AFIX 0 PART 0 C332 1 0.582161 0.631389 0.344821 11.00000 0.13000 0.11230 = 0.14226 -0.04518 0.03536 -0.02101 AFIX 43 H332 2 0.557290 0.602242 0.339338 11.00000 -1.20000 AFIX 0 C301 1 0.114810 0.535903 0.147744 11.00000 0.20106 0.03985 = 0.21569 -0.01489 -0.15295 0.01079 AFIX 43 H301 2 0.093556 0.564469 0.128371 11.00000 -1.20000 AFIX 0 C330 1 0.590773 0.998428 0.523029 11.00000 0.10259 0.08525 = 0.19644 -0.04448 0.00044 -0.02430 AFIX 43 H330 2 0.612495 1.037492 0.523913 11.00000 -1.20000 AFIX 0 C331 1 0.609110 0.618322 0.317525 11.00000 0.14881 0.09475 = 0.18605 -0.04148 0.07496 -0.01141 AFIX 43 H331 2 0.602118 0.577257 0.293878 11.00000 -1.20000 AFIX 0 PART 1 C323 1 0.433821 0.502428 0.408225 31.00000 0.11691 0.11083 = 0.08208 -0.02095 -0.01747 -0.04482 AFIX 43 H323 2 0.419573 0.475862 0.381894 31.00000 -1.20000 AFIX 0 C322 1 0.465974 0.556310 0.406147 31.00000 0.11691 0.11083 = 0.08208 -0.02095 -0.01747 -0.04482 AFIX 43 H322 2 0.474559 0.563590 0.379308 31.00000 -1.20000 AFIX 0 PART 2 I305 3 0.386529 0.260438 0.413725 -21.00000 0.15048 0.04944 = 0.20769 0.02929 -0.09695 -0.00222 ZN33 6 0.372916 0.409699 0.444053 -21.00000 0.08701 0.06648 = 0.11876 0.04489 -0.05223 -0.02455 I306 3 0.351855 0.428259 0.517008 -21.00000 0.12559 0.24425 = 0.14885 0.12141 -0.02678 -0.03509 I302 3 0.026836 0.344064 0.124870 10.57441 0.21841 0.13319 = 0.12827 0.05751 -0.08721 -0.11332 ZN31 6 0.084700 0.377335 0.091151 10.57441 0.16205 0.04348 = 0.09836 0.01761 -0.07503 -0.01359 I301 3 0.125304 0.269936 0.055514 10.57441 0.25435 0.05513 = 0.13297 0.00606 -0.06881 0.03108 ZN42 6 0.186811 1.147533 0.290298 10.43315 0.14314 0.03241 = 0.24499 -0.00826 0.10780 -0.00739 I403 3 0.148030 1.196116 0.214988 10.43315 0.26047 0.07860 = 0.30007 0.08622 0.16833 0.05933 I404 3 0.251407 1.219108 0.321969 10.43315 0.11805 0.05383 = 0.28820 -0.05141 0.09563 -0.03603 PART 3 I504 3 0.262249 1.195584 0.351207 10.04681 10.08000 I503 3 0.143954 1.211877 0.232745 10.04681 10.08000 ZN52 6 0.184850 1.153015 0.307058 10.04681 10.08000 I502 3 0.009968 0.370876 0.118246 10.03918 10.08000 I501 3 0.102228 0.253305 0.084198 10.03918 10.08000 ZN51 6 0.073072 0.405240 0.094048 10.03918 10.08000 PART 0 O2A 5 0.517764 0.309926 0.392234 10.18551 0.11405 0.10371 = 0.08943 -0.00254 0.03000 0.02621 O3A 5 0.431643 0.278353 0.254502 10.18551 0.08669 0.07568 = 0.11816 -0.04016 0.03392 -0.01018 AFIX 66 C8A 1 0.499471 0.258321 0.359364 10.18551 0.09423 0.09768 = 0.10370 -0.00705 0.04485 0.00936 C9A 1 0.506797 0.167055 0.362893 10.18551 0.10661 0.09790 = 0.10890 0.00155 0.05413 0.01150 AFIX 43 H9A 2 0.523870 0.143646 0.388342 10.18551 -1.20000 AFIX 65 C10A 1 0.489142 0.110041 0.329185 10.18551 0.11148 0.09714 = 0.12317 -0.01023 0.06334 0.01081 AFIX 43 H10A 2 0.494149 0.047665 0.331597 10.18551 -1.20000 AFIX 65 C11A 1 0.464161 0.144291 0.291949 10.18551 0.08744 0.07600 = 0.12511 -0.02010 0.05278 -0.01783 AFIX 43 H11A 2 0.452094 0.105323 0.268912 10.18551 -1.20000 AFIX 65 C12A 1 0.456835 0.235556 0.288420 10.18551 0.06414 0.07603 = 0.11760 -0.02382 0.05181 -0.01646 C7A 1 0.474490 0.292572 0.322127 10.18551 0.08935 0.07550 = 0.10220 -0.01850 0.04181 0.00052 AFIX 0 C15A 1 0.416138 0.224237 0.216505 10.18551 0.12876 0.09451 = 0.12454 -0.06242 0.04208 0.00301 AFIX 131 H15A 2 0.387280 0.224053 0.211115 10.18551 -1.50000 H15B 2 0.425973 0.162992 0.221741 10.18551 -1.50000 H15C 2 0.424611 0.248843 0.190804 10.18551 -1.50000 AFIX 0 C14A 1 0.547204 0.272467 0.426537 10.18551 0.12709 0.14497 = 0.09515 0.00440 0.02914 0.04510 AFIX 131 H14A 2 0.542997 0.207923 0.428068 10.18551 -1.50000 H14B 2 0.545489 0.299977 0.454662 10.18551 -1.50000 H14C 2 0.573343 0.283778 0.420436 10.18551 -1.50000 AFIX 0 PART 2 C423 1 0.452345 0.459982 0.428700 -31.00000 0.11691 0.11083 = 0.08208 -0.02095 -0.01747 -0.04482 AFIX 43 H423 2 0.451448 0.401753 0.416394 -31.00000 -1.20000 AFIX 0 C422 1 0.485255 0.512661 0.428315 -31.00000 0.11691 0.11083 = 0.08208 -0.02095 -0.01747 -0.04482 AFIX 43 H422 2 0.506759 0.490344 0.417027 -31.00000 -1.20000 AFIX 0 PART 0 C13A 1 0.534081 0.413385 0.304812 10.18551 0.12291 0.10701 = 0.10899 -0.01684 0.05919 0.00043 AFIX 23 H13A 2 0.547835 0.385299 0.332654 10.18551 -1.20000 H13B 2 0.529356 0.366573 0.281817 10.18551 -1.20000 AFIX 66 C4A 1 0.466329 0.389867 0.317265 10.18551 0.11242 0.07269 = 0.10740 -0.02531 0.03446 -0.00499 C5A 1 0.495087 0.449876 0.310665 10.18551 0.12615 0.07464 = 0.11104 -0.02357 0.05787 -0.00360 C6A 1 0.487128 0.540943 0.308448 10.18551 0.13669 0.07257 = 0.11408 -0.02836 0.04606 -0.00691 AFIX 43 H6A 2 0.506783 0.581956 0.303937 10.18551 -1.20000 AFIX 65 C1A 1 0.450412 0.572002 0.312832 10.18551 0.12611 0.06626 = 0.08871 -0.01320 0.02834 -0.00359 AFIX 43 H1A 2 0.444973 0.634242 0.311317 10.18551 -1.20000 AFIX 65 C2A 1 0.421654 0.511994 0.319432 10.18551 0.11102 0.06722 = 0.07650 -0.02466 0.00770 -0.00820 AFIX 43 H2A 2 0.396561 0.533222 0.322429 10.18551 -1.20000 AFIX 65 C3A 1 0.429612 0.420927 0.321649 10.18551 0.10546 0.06910 = 0.09529 -0.02069 0.02491 -0.00532 AFIX 43 H3A 2 0.409958 0.379914 0.326160 10.18551 -1.20000 AFIX 0 O1A 5 0.558441 0.480297 0.292781 10.18551 0.09873 0.14157 = 0.07959 -0.01176 0.00704 -0.03028 AFIX 83 H1AA 2 0.550993 0.530610 0.299790 10.18551 -1.50000 AFIX 0 HKLF 4 REM 2022ncs7181a_rc1_a.res in C2/c REM R1 = 0.0936 for 10040 Fo > 4sig(Fo) and 0.1126 for all 14397 data REM 753 parameters refined using 293 restraints END WGHT 0.1959 80.9703 REM Highest difference peak 1.221, deepest hole -1.130, 1-sigma level 0.229 Q1 1 0.4930 0.6915 0.2500 11.00000 0.05 1.22 Q2 1 0.4768 0.6068 0.2784 11.00000 0.05 1.16 Q3 1 0.4894 0.5222 0.2617 11.00000 0.05 1.07 Q4 1 0.2933 1.0498 0.4237 11.00000 0.05 1.06 Q5 1 0.4923 0.5337 0.2500 11.00000 0.05 1.06 Q6 1 0.6336 0.9225 0.3062 11.00000 0.05 1.03 Q7 1 0.1016 1.4057 0.2743 11.00000 0.05 1.01 Q8 1 0.6533 0.9646 0.3405 11.00000 0.05 0.89 Q9 1 0.4685 0.4415 0.2795 11.00000 0.05 0.86 Q10 1 0.5889 -0.0366 0.3381 11.00000 0.05 0.84 Q11 1 0.3387 0.2423 0.1178 11.00000 0.05 0.83 Q12 1 0.5645 0.1974 0.4337 11.00000 0.05 0.83 Q13 1 0.2468 1.1790 0.4386 11.00000 0.05 0.82 Q14 1 0.5393 0.1400 0.4062 11.00000 0.05 0.78 Q15 1 0.5569 0.3956 0.2586 11.00000 0.05 0.75 Q16 1 0.2349 1.0847 0.4189 11.00000 0.05 0.75 Q17 1 0.0955 1.1634 0.2066 11.00000 0.05 0.74 Q18 1 0.1753 0.5543 0.3649 11.00000 0.05 0.71 Q19 1 0.2759 1.1969 0.4410 11.00000 0.05 0.71 Q20 1 0.6486 0.3636 0.3793 11.00000 0.05 0.71 Q21 1 0.6022 0.3831 0.3343 11.00000 0.05 0.71 Q22 1 0.1662 0.2975 0.0602 11.00000 0.05 0.69 Q23 1 0.5205 0.4555 0.3387 11.00000 0.05 0.68 Q24 1 0.7198 0.8950 0.4330 11.00000 0.05 0.68 Q25 1 0.5893 0.0402 0.3969 11.00000 0.05 0.67 Q26 1 0.4163 0.2776 0.3796 11.00000 0.05 0.67 Q27 1 0.5381 0.4135 0.3804 11.00000 0.05 0.66 Q28 1 0.7073 0.8304 0.5101 11.00000 0.05 0.65 Q29 1 0.3728 0.0184 0.1886 11.00000 0.05 0.64 Q30 1 0.5227 0.3335 0.3917 11.00000 0.05 0.64 Q31 1 0.4913 0.4061 0.3136 11.00000 0.05 0.62 Q32 1 0.6170 1.0075 0.3781 11.00000 0.05 0.61 Q33 1 0.7043 0.9704 0.5176 11.00000 0.05 0.60 Q34 1 0.4431 0.2781 0.2766 11.00000 0.05 0.59 Q35 1 0.5652 0.4270 0.2947 11.00000 0.05 0.58 Q36 1 0.3611 0.2538 0.4490 11.00000 0.05 0.58 Q37 1 0.4373 0.3127 0.2595 11.00000 0.05 0.55 Q38 1 0.2768 1.1743 0.3761 11.00000 0.05 0.55 Q39 1 0.5568 0.2977 0.4210 11.00000 0.05 0.54 Q40 1 0.4379 0.2279 0.2600 11.00000 0.05 0.53 Q41 1 0.1981 1.2330 0.2975 11.00000 0.05 0.53 Q42 1 0.3440 0.0968 0.1501 11.00000 0.05 0.51 Q43 1 0.4826 0.3138 0.3362 11.00000 0.05 0.50 Q44 1 0.6871 0.9944 0.4587 11.00000 0.05 0.49 Q45 1 0.1820 1.2082 0.2253 11.00000 0.05 0.48 Q46 1 0.3183 0.4363 0.5265 11.00000 0.05 0.47 Q47 1 0.5086 0.1288 0.3606 11.00000 0.05 0.47 Q48 1 0.6623 0.7231 0.3770 11.00000 0.05 0.47 Q49 1 0.2818 1.2169 0.3003 11.00000 0.05 0.46 Q50 1 0.6447 0.3087 0.4375 11.00000 0.05 0.46 Q51 1 0.2193 0.8102 0.4345 11.00000 0.05 0.46 Q52 1 0.2190 0.6149 0.4198 11.00000 0.05 0.43 Q53 1 0.6574 0.1556 0.4106 11.00000 0.05 0.41 Q54 1 0.2213 0.8854 0.4246 11.00000 0.05 0.40 Q55 1 0.4453 0.1619 0.2570 11.00000 0.05 0.40 Q56 1 -0.0074 0.3521 0.1429 11.00000 0.05 0.38 Q57 1 0.0817 0.2651 0.0851 11.00000 0.05 0.38 Q58 1 0.6796 1.0598 0.4350 11.00000 0.05 0.37 Q59 1 0.2765 0.6978 0.4858 11.00000 0.05 0.36 Q60 1 0.2577 0.6821 0.4572 11.00000 0.05 0.35 Q61 1 0.6984 1.0827 0.4781 11.00000 0.05 0.35 Q62 1 0.0395 0.3755 0.0826 11.00000 0.05 0.34 Q63 1 0.2757 0.7600 0.4829 11.00000 0.05 0.31 Q64 1 0.0603 0.4000 0.1171 11.00000 0.05 0.30 Q65 1 0.5794 0.7333 0.4396 11.00000 0.05 0.28 Q66 1 0.1642 0.2819 -0.0011 11.00000 0.05 0.27 Q67 1 -0.0163 0.3728 0.1299 11.00000 0.05 0.27 ; _shelx_res_checksum 18590 _shelx_hkl_file ; 0 0 -2 6.95 0.66 0 0 2 8.58 0.87 0 0 -3 0.09 0.84 0 0 3 -0.77 1.26 0 0 -4 76.16 2.93 0 0 4 69.02 3.21 0 0 -5 2.14 1.39 0 0 5 1.87 2.16 0 0 -6 1057.75 36.77 0 0 6 1044.28 36.87 0 0 -7 -0.98 1.68 0 0 7 0.07 2.68 0 0 8 926.15 32.35 0 0 -8 912.95 32.22 0 0 9 2.26 2.93 0 0 -9 2.26 1.92 0 0 10 1017.38 34.47 0 0 -10 946.46 34.29 0 0 11 -1.38 2.92 0 0 12 135.74 5.96 0 0 13 0.25 3.00 0 0 14 297.09 11.35 0 0 15 -2.42 3.08 0 0 16 240.14 9.53 0 0 17 -1.73 3.16 0 0 18 9.89 1.11 0 0 18 12.73 3.33 0 0 19 -0.40 1.01 0 0 19 -1.58 3.28 0 0 20 77.07 2.99 0 0 20 85.50 4.78 0 0 21 -0.08 0.93 0 0 21 0.13 3.19 0 0 22 13.58 1.10 0 0 23 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0.56 38 -4 -9 0.39 0.73 38 4 -9 0.85 0.64 38 4 -8 0.80 0.58 38 4 -8 0.50 0.66 38 4 -7 -0.01 0.60 38 4 -7 0.54 0.66 38 4 -6 0.30 0.62 38 4 -6 0.58 0.68 38 4 -5 1.39 0.65 38 4 -5 1.09 0.70 38 4 -4 1.79 0.67 38 4 -4 0.26 0.71 38 4 -3 1.13 0.68 38 4 -3 -0.18 0.72 38 4 -2 3.18 0.70 38 4 -2 3.38 0.75 38 4 -1 0.65 0.68 38 4 -1 1.34 0.74 -38 -4 1 2.27 0.98 38 4 0 1.02 0.67 38 4 0 -0.59 0.74 -38 -4 0 -1.00 1.01 38 4 1 0.21 0.65 38 4 1 1.12 0.73 -38 -4 -1 -0.70 1.05 38 4 2 1.62 0.63 38 4 2 2.91 0.72 -38 -4 -2 1.37 1.08 38 4 3 0.56 0.58 38 4 3 1.39 0.69 -38 -4 -3 1.76 1.09 38 4 4 0.96 0.65 -38 -4 -4 0.69 1.09 38 4 5 0.37 0.60 -38 -4 -5 0.84 1.08 38 6 -16 -0.65 0.40 38 6 -15 -0.47 0.44 38 6 -14 -0.78 0.46 -38 -6 14 -0.16 0.68 -38 -6 13 -1.01 0.73 -38 -6 12 -0.36 0.77 -38 -6 11 -1.10 0.80 -38 -6 10 1.90 0.81 38 6 -9 0.08 0.50 -38 -6 9 0.76 0.81 38 6 -8 0.07 0.48 38 6 -8 0.15 0.53 38 6 -7 0.63 0.51 38 6 -7 0.68 0.55 38 6 -6 0.70 0.53 38 6 -6 0.52 0.57 38 6 -5 0.14 0.55 38 6 -5 0.43 0.58 38 6 -4 0.77 0.56 38 6 -4 1.04 0.58 38 6 -3 1.11 0.57 38 6 -3 -0.08 0.59 -38 -6 3 0.18 0.80 38 6 -2 0.31 0.58 38 6 -2 0.50 0.59 -38 -6 2 1.60 0.81 38 6 -1 0.21 0.57 38 6 -1 0.36 0.59 -38 -6 1 0.54 0.83 38 6 0 0.24 0.56 38 6 0 0.88 0.59 -38 -6 0 0.92 0.85 38 6 1 -0.20 0.54 38 6 1 -0.52 0.59 -38 -6 -1 -1.39 0.88 38 6 2 0.42 0.52 38 6 2 0.04 0.57 -38 -6 -2 -0.47 0.90 39 1 -20 0.18 0.40 39 -1 -20 -0.33 0.47 39 1 -20 -0.28 0.46 39 1 -20 0.24 0.97 39 1 -19 0.27 0.44 39 -1 -19 0.77 0.45 39 1 -19 0.18 0.50 39 -1 -19 -0.27 0.51 39 1 -19 1.32 1.02 39 1 -18 0.47 0.47 39 1 -18 0.77 0.53 39 -1 -18 0.97 0.54 39 1 -18 1.95 1.05 39 1 -17 1.16 0.50 39 1 -17 0.35 0.57 39 -1 -17 0.99 0.57 39 1 -17 0.73 1.08 39 1 -16 1.24 0.52 39 1 -16 0.69 0.59 39 1 -16 0.41 1.10 39 1 -15 0.70 0.54 39 1 -15 0.62 0.61 39 -1 -14 -0.96 0.63 39 1 -14 0.92 1.11 39 -1 -13 -0.07 0.65 39 1 -13 0.46 1.14 39 -1 -12 1.03 0.67 39 1 -12 0.39 1.15 39 1 -11 0.06 0.56 39 -1 -11 1.08 0.69 39 1 -11 0.60 0.63 39 1 -10 -0.33 0.59 39 1 -10 -0.62 0.69 39 -1 -10 -0.14 0.70 39 1 -10 -0.61 0.64 39 1 -9 0.74 0.63 39 1 -9 0.18 0.70 39 -1 -9 0.00 0.71 39 1 -9 1.44 0.65 39 1 -8 0.13 0.64 39 -1 -8 0.55 0.66 39 1 -8 0.11 0.71 39 -1 -8 0.20 0.71 39 1 -8 0.93 0.66 39 1 -7 -0.06 0.65 39 -1 -7 -0.28 0.69 39 -1 -7 0.00 0.71 39 1 -7 1.05 0.67 39 1 -6 -1.12 0.67 39 -1 -6 0.31 0.71 39 -1 -6 0.26 0.71 39 1 -6 1.06 0.69 39 1 -5 1.12 0.68 39 -1 -5 1.05 0.74 39 -1 -5 0.36 0.70 39 1 -5 0.27 0.70 39 1 -4 0.22 0.69 39 -1 -4 0.68 0.76 39 1 -4 -0.05 0.71 39 -1 -4 0.13 0.81 39 1 -3 1.31 0.70 39 -1 -3 1.66 0.77 39 -1 -3 0.77 0.81 39 1 -2 1.25 0.70 39 -1 -2 0.74 0.81 39 1 -1 0.54 0.68 39 -1 -1 -0.51 0.81 39 -1 0 0.27 0.78 39 -1 1 1.41 0.76 39 -1 1 1.79 0.75 39 -1 2 -0.07 0.70 39 1 2 0.25 0.71 39 -1 2 -0.56 0.72 39 -1 3 0.47 0.66 39 1 3 0.32 0.68 39 -1 3 -0.23 0.67 39 1 4 0.14 0.57 39 -1 4 -0.11 0.62 39 1 4 0.15 0.64 39 -1 4 1.11 0.63 39 1 5 0.41 0.54 39 -1 5 0.24 0.57 39 1 5 0.68 0.60 39 -1 5 1.01 0.58 39 3 -19 1.01 0.39 39 3 -19 -1.23 0.91 39 -3 -19 0.37 0.98 39 3 -18 -0.24 0.42 39 3 -18 1.26 0.94 39 -3 -18 0.33 0.99 39 3 -17 0.40 0.44 39 3 -17 0.29 0.97 39 -3 -17 1.96 1.03 39 3 -16 -0.07 0.46 39 3 -16 -0.11 0.99 39 -3 -16 -0.05 1.05 39 3 -15 -0.04 0.48 39 3 -15 -0.84 1.02 39 -3 -15 0.79 1.10 39 3 -14 -1.22 0.51 39 -3 -14 -0.60 0.62 39 3 -13 -0.24 0.53 39 -3 -13 0.06 0.63 39 3 -12 -0.52 0.47 39 3 -12 -0.44 0.55 39 3 -11 0.02 0.51 39 -3 -11 0.46 0.67 39 3 -11 -0.32 0.59 39 3 -10 -0.33 0.55 39 -3 -10 -0.02 0.69 39 3 -10 -0.19 0.61 39 3 -9 1.47 0.56 39 -3 -9 0.69 0.70 39 3 -9 1.58 0.63 39 3 -8 0.48 0.58 39 3 -8 0.20 0.63 39 3 -7 -0.22 0.59 39 3 -7 1.13 0.64 39 3 -6 -0.48 0.61 39 3 -6 -0.06 0.65 39 3 -5 0.90 0.63 39 3 -5 0.16 0.67 39 3 -4 0.51 0.64 39 3 -4 0.34 0.68 39 3 -3 1.43 0.65 39 3 -3 1.02 0.70 39 -3 -3 1.32 0.80 39 3 -2 -0.27 0.64 39 3 -2 0.24 0.71 39 -3 -2 0.37 0.80 39 3 -1 -0.10 0.64 39 3 -1 0.43 0.70 39 -3 -1 0.28 0.79 39 3 0 0.12 0.62 39 3 0 0.51 0.69 39 -3 0 0.17 0.76 39 3 1 1.12 0.59 39 3 1 -0.04 0.68 39 -3 1 0.31 0.71 39 3 2 0.49 0.65 39 3 3 -0.79 0.62 39 5 -15 0.06 0.42 39 5 -14 0.35 0.45 39 5 -13 0.21 0.47 -39 -5 12 -0.51 0.70 -39 -5 11 -0.30 0.73 -39 -5 10 1.22 0.76 39 5 -9 0.38 0.47 39 5 -9 0.31 0.53 -39 -5 9 0.39 0.77 39 5 -8 -0.03 0.49 39 5 -8 0.58 0.56 39 5 -7 0.80 0.52 39 5 -7 0.29 0.57 39 5 -6 0.30 0.54 39 5 -6 -0.47 0.58 39 5 -5 -0.17 0.55 39 5 -5 0.20 0.59 39 5 -4 0.33 0.55 39 5 -4 -0.74 0.60 39 5 -3 -0.17 0.56 39 5 -3 -0.25 0.60 39 5 -2 -0.23 0.56 39 5 -2 -0.11 0.61 39 5 -1 -0.59 0.55 39 5 -1 -0.25 0.61 39 5 0 -0.38 0.54 39 5 0 0.30 0.59 39 5 1 0.42 0.52 39 5 1 0.34 0.59 40 0 -18 -0.35 0.42 40 0 -18 -0.25 0.47 40 0 -18 0.66 0.94 40 0 -17 -0.99 0.99 40 0 -16 1.17 1.01 40 0 -15 0.84 1.02 40 0 -14 -0.59 1.06 40 0 -12 1.48 0.62 40 0 -11 0.79 0.63 40 0 -10 -0.05 0.62 40 0 -9 0.20 0.56 40 0 -9 0.01 0.63 40 0 -8 0.23 0.59 40 0 -8 0.74 0.63 40 0 -8 0.33 0.62 40 0 -7 0.52 0.61 40 0 -7 0.21 0.63 40 0 -7 0.54 0.63 40 0 -6 0.99 0.64 40 0 -6 1.04 0.63 40 0 -5 0.28 0.66 40 0 -5 0.02 0.62 40 0 -4 0.91 0.68 40 0 -3 0.00 0.68 40 0 -2 0.63 0.67 40 0 -1 -0.50 0.71 40 0 0 1.58 0.69 40 0 1 0.01 0.65 40 0 2 0.50 0.59 40 0 2 0.32 0.62 40 0 3 -0.10 0.55 40 0 3 -0.13 0.57 40 2 -17 -0.25 0.41 40 2 -17 0.01 0.46 40 2 -17 -0.13 0.93 40 -2 -17 -0.82 0.98 40 2 -16 -0.55 0.44 40 2 -16 0.25 0.48 40 -2 -16 -0.91 1.01 40 2 -15 -0.19 0.46 40 -2 -15 -0.01 0.55 40 2 -14 1.07 0.49 40 -2 -14 0.63 0.58 40 -2 -13 0.81 0.61 40 -2 -12 -0.09 0.62 40 -2 -11 0.02 0.62 40 2 -10 1.00 0.51 40 -2 -10 0.94 0.63 40 2 -10 0.69 0.58 40 2 -9 0.61 0.54 40 2 -9 0.97 0.61 40 -2 -9 0.83 0.63 40 2 -9 0.98 0.60 40 2 -8 0.20 0.57 40 2 -8 2.00 0.62 40 -2 -8 0.40 0.62 40 2 -8 0.01 0.60 40 2 -7 1.02 0.57 40 2 -7 0.03 0.62 40 2 -7 -0.33 0.61 40 2 -6 -0.11 0.59 40 2 -6 -0.13 0.62 40 2 -5 -0.34 0.61 40 2 -5 -0.51 0.64 40 2 -4 0.11 0.61 40 2 -4 -0.45 0.64 40 -2 -4 0.83 0.73 40 2 -3 1.27 0.61 40 2 -3 1.09 0.65 40 -2 -3 1.55 0.73 40 2 -2 -0.66 0.60 40 2 -2 1.08 0.65 40 -2 -2 0.28 0.72 40 2 -1 0.80 0.59 40 2 -1 1.32 0.65 40 -2 -1 0.50 0.71 40 2 0 0.29 0.56 40 2 0 0.65 0.63 40 -2 0 -0.03 0.68 40 -2 1 0.48 0.62 40 -2 2 0.11 0.57 40 4 -14 0.76 0.43 40 4 -13 0.64 0.45 40 4 -12 0.28 0.47 40 4 -11 0.36 0.50 40 4 -10 -0.01 0.44 40 4 -9 0.15 0.48 40 4 -9 0.39 0.54 40 4 -8 0.16 0.50 40 4 -8 -0.04 0.56 -40 -4 8 -0.69 0.73 40 4 -7 0.41 0.52 40 4 -7 -0.25 0.57 40 4 -6 -0.63 0.53 40 4 -6 0.64 0.58 40 4 -5 -0.69 0.54 40 4 -5 0.14 0.58 40 4 -4 0.30 0.54 40 4 -4 -0.06 0.59 40 4 -3 -0.44 0.54 40 4 -3 -0.62 0.60 40 4 -2 -0.16 0.54 40 4 -2 0.02 0.59 40 4 -1 -0.30 0.52 40 4 -1 -0.42 0.59 41 -1 -14 0.35 0.52 41 -1 -13 -0.80 0.55 41 -1 -12 -0.42 0.55 41 1 -11 0.26 0.54 41 -1 -11 0.04 0.56 41 1 -10 0.42 0.54 41 -1 -10 0.77 0.55 41 1 -9 0.43 0.54 41 -1 -9 0.68 0.55 41 1 -8 -0.63 0.51 41 1 -8 -0.04 0.55 41 -1 -8 0.64 0.54 41 1 -8 0.88 0.56 41 1 -7 -0.47 0.53 41 1 -7 0.37 0.54 41 1 -7 0.48 0.57 41 1 -6 -0.43 0.55 41 1 -6 -0.18 0.53 41 1 -6 0.33 0.58 41 1 -5 -0.22 0.57 41 1 -5 -0.85 0.52 41 1 -5 0.39 0.59 41 -1 -5 0.52 0.65 41 1 -4 0.44 0.58 41 1 -4 0.40 0.60 41 -1 -4 1.32 0.66 41 1 -3 0.08 0.58 41 -1 -3 0.85 0.65 41 1 -2 0.15 0.56 41 -1 -2 0.62 0.63 41 1 -1 0.18 0.54 41 -1 -1 0.38 0.61 41 3 -9 0.40 0.44 41 3 -8 -0.25 0.47 41 3 -8 0.24 0.53 41 3 -8 0.11 0.53 41 3 -7 0.15 0.50 41 3 -7 0.41 0.52 41 3 -7 0.61 0.54 41 3 -6 0.25 0.51 41 3 -6 0.42 0.52 41 3 -6 0.21 0.55 41 3 -5 0.67 0.52 41 3 -5 0.03 0.51 41 3 -5 -0.26 0.56 41 3 -4 0.48 0.51 41 3 -4 0.56 0.49 41 3 -4 0.29 0.56 0 0 0 0.00 0.00 TITL 2022NCS7181a_RC1 in C2/c REM C2/c (#15 in standard setting) CELL 1.54184 34.707527 14.972201 31.102294 90.0000 102.1846 90.0000 ZERR 8.00 0.000810 0.000253 0.000902 0.0000 0.0024 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H N O Zn I UNIT 624.00 640.00 96.00 48.00 24.00 48.00 REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0 TEMP -173 SIZE 0.07 0.15 0.16 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 73881 _olex2_date_sample_data_collection 2022-08-01 _olex2_date_sample_submission 2022-08-01 _olex2_submission_original_sample_id 4_10_96b _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling - B-factor correction ; _oxdiff_exptl_absorpt_empirical_full_max 2.706 _oxdiff_exptl_absorpt_empirical_full_min 0.359 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 I402 I 0.02248(15) 0.3559(3) 0.13485(18) 0.0930(10) Uani 0.3864 1 d D . P A 1 I401 I 0.11317(14) 0.2605(4) 0.0624(3) 0.0935(10) Uani 0.3864 1 d D . P A 1 I405 I 0.3927(2) 0.2582(4) 0.4012(3) 0.1331(18) Uani 0.48(2) 1 d D . P B 1 I406 I 0.35054(18) 0.4115(6) 0.5079(3) 0.143(2) Uani 0.48(2) 1 d D . P B 1 I303 I 0.12802(9) 1.16288(13) 0.19535(7) 0.1055(7) Uani 0.52 1 d D . P C 1 I304 I 0.23371(8) 1.23369(14) 0.29450(8) 0.0991(6) Uani 0.52 1 d D . P C 1 Zn43 Zn 0.3754(2) 0.3996(6) 0.4367(3) 0.096(3) Uani 0.48(2) 1 d D . P B 1 Zn41 Zn 0.0781(3) 0.3826(7) 0.0961(4) 0.092(3) Uani 0.3864 1 d D . P A 1 Zn32 Zn 0.17212(18) 1.1410(3) 0.27034(18) 0.0809(11) Uani 0.52 1 d D . P C 1 N302 N 0.2211(2) 0.5535(5) 0.2716(3) 0.079(2) Uani 1 1 d . . . . . N308 N 0.5235(2) 0.7286(6) 0.4721(3) 0.080(2) Uani 1 1 d . . . . . N310 N 0.5756(3) 0.7778(6) 0.4381(3) 0.082(2) Uani 1 1 d . . . . . N304 N 0.2357(3) 0.6901(5) 0.3103(3) 0.083(2) Uani 1 1 d . . . . . N303 N 0.1822(2) 0.6822(4) 0.2495(3) 0.080(2) Uani 1 1 d . . . . . N312 N 0.5660(4) 1.0168(7) 0.5481(4) 0.104(3) Uani 1 1 d . . . . . N309 N 0.5402(3) 0.6444(6) 0.4140(4) 0.087(3) Uani 1 1 d . . . . . N307 N 0.4223(3) 0.4867(7) 0.4453(3) 0.091(3) Uani 1 1 d D . . . . N306 N 0.3324(3) 0.4707(5) 0.3939(3) 0.090(3) Uani 1 1 d D . . . . N301 N 0.1217(3) 0.4506(6) 0.1400(4) 0.109(4) Uani 1 1 d D . . . . C325 C 0.5522(3) 0.7861(6) 0.4660(4) 0.078(3) Uani 1 1 d . . . . . C324 C 0.5184(3) 0.6612(6) 0.4435(4) 0.073(2) Uani 1 1 d . . . . . N305 N 0.1872(4) 1.0063(6) 0.2793(5) 0.111(4) Uani 1 1 d D . . . . C306 C 0.1906(3) 0.5951(5) 0.2461(4) 0.077(3) Uani 1 1 d . . . . . C308 C 0.2416(3) 0.6049(6) 0.3047(4) 0.076(3) Uani 1 1 d . . . . . C327 C 0.5560(3) 0.8686(7) 0.4942(4) 0.081(3) Uani 1 1 d . . . . . C328 C 0.5305(3) 0.8879(7) 0.5206(4) 0.081(3) Uani 1 1 d . . . . . H328 H 0.508908 0.849404 0.521450 0.097 Uiso 1 1 calc R U . . . N311 N 0.6434(4) 0.6590(7) 0.3224(5) 0.116(4) Uani 1 1 d . . . . . C316 C 0.2736(3) 0.5588(6) 0.3361(4) 0.078(3) Uani 1 1 d . . . . . C321 C 0.4858(3) 0.6004(6) 0.4452(4) 0.079(3) Uani 1 1 d D . . . . C303 C 0.1669(3) 0.5443(6) 0.2091(4) 0.084(3) Uani 1 1 d . . . . . C307 C 0.2063(3) 0.7263(6) 0.2806(4) 0.077(3) Uani 1 1 d . . . . . C309 C 0.1994(3) 0.8254(6) 0.2826(4) 0.083(3) Uani 1 1 d . . . . . C304 C 0.1745(3) 0.4558(7) 0.2009(4) 0.082(3) Uani 1 1 d . . . . . H304 H 0.196032 0.425528 0.218953 0.099 Uiso 1 1 calc R U . . . C305 C 0.1512(4) 0.4128(7) 0.1670(4) 0.093(4) Uani 1 1 d . . . . . H305 H 0.156439 0.351593 0.162476 0.112 Uiso 1 1 calc R U . . . C329 C 0.5363(4) 0.9651(7) 0.5466(4) 0.093(4) Uani 1 1 d . . . . . H329 H 0.517591 0.979589 0.563850 0.112 Uiso 1 1 calc R U . . . C314 C 0.3116(3) 0.4286(7) 0.3592(5) 0.102(4) Uani 1 1 d . . . . . H314 H 0.317777 0.368046 0.354622 0.122 Uiso 1 1 calc R U . . . C326 C 0.5690(3) 0.7040(7) 0.4129(4) 0.082(3) Uani 1 1 d . . . . . C320 C 0.4669(3) 0.5988(8) 0.4787(5) 0.090(3) Uani 1 1 d . . . . . H320 H 0.474682 0.638163 0.502902 0.108 Uiso 1 1 calc R U . . . C315 C 0.2816(3) 0.4678(6) 0.3299(4) 0.094(4) Uani 1 1 d . . . . . H315 H 0.266533 0.434836 0.306111 0.113 Uiso 1 1 calc R U . . . C319 C 0.4353(4) 0.5385(8) 0.4779(5) 0.100(4) Uani 1 1 d . . . . . H319 H 0.423212 0.536407 0.502585 0.120 Uiso 1 1 calc R U . . . C317 C 0.2953(4) 0.6032(7) 0.3712(4) 0.103(4) Uani 1 1 d . . . . . H317 H 0.290705 0.664409 0.376283 0.124 Uiso 1 1 calc R U . . . C318 C 0.3245(4) 0.5552(7) 0.3992(5) 0.108(5) Uani 1 1 d . . . . . H318 H 0.339760 0.585526 0.423882 0.130 Uiso 1 1 calc R U . . . C313 C 0.2254(4) 0.8793(7) 0.3106(5) 0.095(4) Uani 1 1 d . . . . . H313 H 0.247158 0.854604 0.330853 0.114 Uiso 1 1 calc R U . . . C333 C 0.5938(3) 0.6902(8) 0.3810(5) 0.094(3) Uani 1 1 d . . . . . C312 C 0.2189(5) 0.9710(8) 0.3082(6) 0.110(4) Uani 1 1 d . . . . . H312 H 0.236681 1.009743 0.326927 0.131 Uiso 1 1 calc R U . . . C311 C 0.1623(5) 0.9539(8) 0.2550(7) 0.125(5) Uani 1 1 d . . . . . H311 H 0.139725 0.979599 0.236442 0.150 Uiso 1 1 calc R U . . . C310 C 0.1666(4) 0.8631(9) 0.2544(6) 0.112(4) Uani 1 1 d . . . . . H310 H 0.147966 0.826709 0.235494 0.134 Uiso 1 1 calc R U . . . C01C C 0.5870(5) 0.9220(9) 0.4940(6) 0.118(5) Uani 1 1 d . . . . . H01C H 0.605388 0.910319 0.475947 0.141 Uiso 1 1 calc R U . . . C302 C 0.1360(5) 0.5856(7) 0.1815(6) 0.155(9) Uani 1 1 d . . . . . H302 H 0.129668 0.646228 0.185574 0.186 Uiso 1 1 calc R U . . . C334 C 0.6317(4) 0.7338(10) 0.3874(7) 0.123(5) Uani 1 1 d . . . . . H334 H 0.641141 0.773333 0.411213 0.147 Uiso 1 1 calc R U . . . C335 C 0.6535(5) 0.7123(16) 0.3551(7) 0.138(6) Uani 1 1 d . . . . . H335 H 0.678366 0.740723 0.357937 0.166 Uiso 1 1 calc R U . D 4 C332 C 0.5822(5) 0.6314(12) 0.3448(6) 0.127(5) Uani 1 1 d . . . . . H332 H 0.557290 0.602242 0.339338 0.153 Uiso 1 1 calc R U . . . C301 C 0.1148(6) 0.5359(8) 0.1477(7) 0.181(11) Uani 1 1 d . . . . . H301 H 0.093556 0.564469 0.128371 0.217 Uiso 1 1 calc R U . . . C330 C 0.5908(5) 0.9984(11) 0.5230(7) 0.133(6) Uani 1 1 d . . . . . H330 H 0.612495 1.037492 0.523913 0.159 Uiso 1 1 calc R U . . . C331 C 0.6091(6) 0.6183(12) 0.3175(7) 0.137(6) Uani 1 1 d . . . . . H331 H 0.602118 0.577257 0.293878 0.165 Uiso 1 1 calc R U . . . C323 C 0.4338(6) 0.5024(15) 0.4082(6) 0.109(4) Uani 0.681(17) 1 d D . P B 1 H323 H 0.419573 0.475862 0.381894 0.131 Uiso 0.681(17) 1 calc R U P B 1 C322 C 0.4660(6) 0.5563(15) 0.4061(6) 0.109(4) Uani 0.681(17) 1 d D . P B 1 H322 H 0.474559 0.563590 0.379308 0.131 Uiso 0.681(17) 1 calc R U P B 1 I305 I 0.3865(3) 0.2604(3) 0.4137(5) 0.156(3) Uani 0.52(2) 1 d D . P B 2 Zn33 Zn 0.3729(2) 0.4097(6) 0.4441(3) 0.102(3) Uani 0.52(2) 1 d D . P B 2 I306 I 0.35186(19) 0.4283(8) 0.5170(3) 0.181(3) Uani 0.52(2) 1 d D . P B 2 I302 I 0.02684(15) 0.3441(3) 0.12487(16) 0.178(2) Uani 0.5744 1 d D . P A 2 Zn31 Zn 0.0847(2) 0.3773(5) 0.0912(2) 0.116(3) Uani 0.5744 1 d D . P A 2 I301 I 0.12530(15) 0.2699(3) 0.05551(18) 0.164(2) Uani 0.5744 1 d D . P A 2 Zn42 Zn 0.1868(3) 1.1475(4) 0.2903(3) 0.130(4) Uani 0.4331 1 d D . P C 2 I403 I 0.14803(19) 1.1961(3) 0.2150(2) 0.197(3) Uani 0.4331 1 d D . P C 2 I404 I 0.25141(10) 1.21911(18) 0.3220(2) 0.1456(15) Uani 0.4331 1 d D . P C 2 I504 I 0.2622(5) 1.1956(14) 0.3512(5) 0.080 Uiso 0.0468 1 d . U P C 3 I503 I 0.1440(5) 1.2119(16) 0.2327(6) 0.080 Uiso 0.0468 1 d . U P C 3 Zn52 Zn 0.1848(15) 1.153(4) 0.3071(18) 0.080 Uiso 0.0468 1 d . U P C 3 I502 I 0.0100(7) 0.3709(16) 0.1182(8) 0.080 Uiso 0.0392 1 d D U P A 3 I501 I 0.1022(6) 0.2533(14) 0.0842(7) 0.080 Uiso 0.0392 1 d D U P A 3 Zn51 Zn 0.0731(5) 0.4052(18) 0.0940(9) 0.080 Uiso 0.0392 1 d D U P A 3 O2A O 0.5178(13) 0.310(3) 0.3922(13) 0.101(10) Uani 0.1855 1 d D U P . . O3A O 0.4316(10) 0.278(2) 0.2545(10) 0.092(8) Uani 0.1855 1 d D U P . . C8A C 0.4995(10) 0.258(2) 0.3594(9) 0.095(9) Uani 0.1855 1 d DG U P . . C9A C 0.5068(11) 0.167(2) 0.3629(11) 0.100(10) Uani 0.1855 1 d G U P . . H9A H 0.523870 0.143646 0.388342 0.120 Uiso 0.1855 1 calc R U P . . C10A C 0.4891(12) 0.1100(16) 0.3292(13) 0.105(11) Uani 0.1855 1 d G U P . . H10A H 0.494149 0.047665 0.331597 0.126 Uiso 0.1855 1 calc R U P . . C11A C 0.4642(11) 0.1443(16) 0.2919(12) 0.092(10) Uani 0.1855 1 d G U P . . H11A H 0.452094 0.105323 0.268912 0.110 Uiso 0.1855 1 calc R U P . . C12A C 0.4568(8) 0.2356(17) 0.2884(9) 0.081(8) Uani 0.1855 1 d DG U P . . C7A C 0.4745(9) 0.2926(14) 0.3221(9) 0.086(8) Uani 0.1855 1 d DG U P . . C15A C 0.4161(19) 0.224(4) 0.2165(14) 0.114(19) Uani 0.1855 1 d D U P . . H15A H 0.387280 0.224053 0.211115 0.171 Uiso 0.1855 1 calc . U P . . H15B H 0.425973 0.162992 0.221741 0.171 Uiso 0.1855 1 calc . U P . . H15C H 0.424611 0.248843 0.190804 0.171 Uiso 0.1855 1 calc . U P . . C14A C 0.5472(19) 0.272(6) 0.4265(16) 0.12(2) Uani 0.1855 1 d D U P . . H14A H 0.542997 0.207923 0.428068 0.182 Uiso 0.1855 1 calc . U P . . H14B H 0.545489 0.299977 0.454662 0.182 Uiso 0.1855 1 calc . U P . . H14C H 0.573343 0.283778 0.420436 0.182 Uiso 0.1855 1 calc . U P . . C423 C 0.4523(8) 0.460(2) 0.4287(13) 0.109(4) Uani 0.319(17) 1 d D . P B 2 H423 H 0.451448 0.401753 0.416394 0.131 Uiso 0.319(17) 1 calc R U P B 2 C422 C 0.4853(9) 0.5127(17) 0.4283(12) 0.109(4) Uani 0.319(17) 1 d D . P B 2 H422 H 0.506759 0.490344 0.417027 0.131 Uiso 0.319(17) 1 calc R U P B 2 C13A C 0.5341(11) 0.413(3) 0.305(2) 0.108(12) Uani 0.1855 1 d D U P . . H13A H 0.547835 0.385299 0.332654 0.129 Uiso 0.1855 1 calc R U P . . H13B H 0.529356 0.366573 0.281817 0.129 Uiso 0.1855 1 calc R U P . . C4A C 0.4663(8) 0.3899(14) 0.3173(12) 0.096(8) Uani 0.1855 1 d DG U P . . C5A C 0.4951(8) 0.4499(17) 0.3107(12) 0.099(9) Uani 0.1855 1 d DG U P . . C6A C 0.4871(11) 0.5409(16) 0.3084(15) 0.105(11) Uani 0.1855 1 d DG U P . . H6A H 0.506783 0.581956 0.303937 0.126 Uiso 0.1855 1 calc R U P . . C1A C 0.4504(11) 0.5720(15) 0.3128(14) 0.093(10) Uani 0.1855 1 d G U P . . H1A H 0.444973 0.634242 0.311317 0.111 Uiso 0.1855 1 calc R U P . . C2A C 0.4217(8) 0.5120(19) 0.3194(13) 0.087(9) Uani 0.1855 1 d G U P . . H2A H 0.396561 0.533222 0.322429 0.104 Uiso 0.1855 1 calc R U P . . C3A C 0.4296(8) 0.4209(18) 0.3216(13) 0.089(10) Uani 0.1855 1 d DG U P . . H3A H 0.409958 0.379914 0.326160 0.107 Uiso 0.1855 1 calc R U P . . O1A O 0.5584(11) 0.480(3) 0.2928(14) 0.108(12) Uani 0.1855 1 d D U P . . H1AA H 0.550993 0.530610 0.299790 0.163 Uiso 0.1855 1 calc R U P . . 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 I402 0.1066(19) 0.0671(15) 0.088(2) -0.0135(14) -0.0195(15) -0.0115(13) I401 0.0951(14) 0.0478(16) 0.121(3) 0.0002(15) -0.0137(14) 0.0028(10) I405 0.147(3) 0.075(2) 0.164(3) 0.0048(19) 0.001(4) 0.029(2) I406 0.097(3) 0.171(4) 0.166(4) 0.048(4) 0.040(3) 0.003(2) I303 0.1640(19) 0.0508(10) 0.0940(10) 0.0093(8) 0.0097(11) 0.0186(10) I304 0.1225(17) 0.0490(8) 0.1317(15) -0.0208(9) 0.0403(11) -0.0186(10) Zn43 0.072(4) 0.067(3) 0.138(5) 0.015(3) -0.002(4) -0.009(2) Zn41 0.091(3) 0.040(4) 0.118(6) -0.007(3) -0.040(3) -0.011(2) Zn32 0.113(3) 0.0363(16) 0.092(2) -0.0043(14) 0.0175(18) 0.0011(16) N302 0.087(5) 0.032(3) 0.096(5) 0.011(3) -0.030(4) -0.012(3) N308 0.077(5) 0.058(5) 0.091(5) -0.009(4) -0.019(4) -0.004(4) N310 0.077(5) 0.053(4) 0.104(6) 0.000(4) -0.010(5) 0.002(4) N304 0.099(6) 0.035(4) 0.095(5) 0.000(4) -0.023(4) -0.017(4) N303 0.093(5) 0.027(3) 0.099(5) 0.007(3) -0.024(4) -0.003(3) N312 0.107(7) 0.063(6) 0.115(7) -0.016(5) -0.037(6) 0.000(5) N309 0.078(5) 0.052(4) 0.124(7) -0.010(5) 0.005(5) -0.005(4) N307 0.078(5) 0.075(6) 0.106(7) -0.002(5) -0.010(5) -0.017(4) N306 0.087(5) 0.048(4) 0.112(6) 0.014(4) -0.033(5) -0.014(4) N301 0.125(7) 0.041(4) 0.122(7) 0.021(4) -0.064(6) -0.022(4) C325 0.067(5) 0.053(5) 0.096(7) -0.001(5) -0.020(5) -0.003(4) C324 0.067(5) 0.052(5) 0.090(6) -0.010(4) -0.001(5) 0.004(4) N305 0.116(8) 0.047(5) 0.171(11) 0.011(6) 0.032(8) 0.009(5) C306 0.081(6) 0.032(4) 0.100(6) 0.008(4) -0.020(5) -0.012(4) C308 0.080(5) 0.035(4) 0.096(6) 0.007(4) -0.021(5) -0.013(4) C327 0.074(6) 0.053(5) 0.098(7) -0.003(5) -0.026(5) -0.006(4) C328 0.074(6) 0.055(5) 0.095(7) -0.011(5) -0.024(5) 0.006(4) N311 0.135(10) 0.057(5) 0.171(12) -0.009(7) 0.068(9) -0.005(6) C316 0.092(6) 0.036(4) 0.090(6) 0.007(4) -0.018(5) -0.010(4) C321 0.073(5) 0.049(5) 0.109(8) -0.017(5) 0.003(5) 0.001(4) C303 0.087(6) 0.038(4) 0.103(7) 0.012(4) -0.030(5) -0.016(4) C307 0.080(6) 0.033(4) 0.102(7) 0.003(4) -0.013(5) -0.005(4) C309 0.095(7) 0.029(4) 0.112(7) 0.001(4) -0.005(6) -0.005(4) C304 0.085(6) 0.053(5) 0.088(6) -0.001(5) -0.029(5) 0.003(4) C305 0.115(8) 0.047(5) 0.094(7) 0.002(5) -0.035(6) 0.001(5) C329 0.099(7) 0.058(6) 0.097(7) -0.009(5) -0.037(6) 0.017(5) C314 0.095(7) 0.052(5) 0.127(9) 0.010(6) -0.046(7) -0.012(5) C326 0.067(5) 0.054(5) 0.116(8) -0.009(5) -0.004(5) 0.003(4) C320 0.083(6) 0.067(6) 0.111(8) -0.005(6) -0.002(6) -0.024(5) C315 0.101(7) 0.037(4) 0.118(8) 0.000(5) -0.038(6) -0.008(4) C319 0.095(7) 0.069(7) 0.125(9) -0.002(7) 0.001(7) -0.020(6) C317 0.114(8) 0.043(5) 0.118(8) 0.003(5) -0.053(7) -0.007(5) C318 0.115(8) 0.047(5) 0.128(9) 0.007(6) -0.056(7) -0.019(5) C313 0.101(7) 0.037(5) 0.135(9) -0.014(5) -0.005(7) -0.008(5) C333 0.085(7) 0.063(6) 0.131(9) -0.003(6) 0.014(7) -0.003(5) C312 0.125(10) 0.048(6) 0.152(12) -0.018(7) 0.020(9) -0.019(6) C311 0.125(10) 0.045(6) 0.186(15) 0.021(8) -0.008(10) 0.000(6) C310 0.107(9) 0.062(7) 0.150(12) 0.017(7) -0.012(8) 0.013(6) C01C 0.123(10) 0.077(8) 0.153(13) -0.024(8) 0.028(9) -0.025(7) C302 0.179(14) 0.031(5) 0.186(15) -0.007(6) -0.120(12) 0.008(6) C334 0.098(9) 0.086(9) 0.192(16) -0.017(10) 0.049(10) -0.019(7) C335 0.107(10) 0.166(18) 0.152(14) 0.010(14) 0.052(11) -0.030(11) C332 0.130(11) 0.112(12) 0.142(13) -0.045(10) 0.035(10) -0.021(9) C301 0.201(16) 0.040(6) 0.216(17) -0.015(8) -0.153(15) 0.011(7) C330 0.103(10) 0.085(10) 0.196(17) -0.044(11) 0.000(11) -0.024(8) C331 0.149(14) 0.095(10) 0.186(17) -0.041(11) 0.075(13) -0.011(10) C323 0.117(10) 0.111(11) 0.082(8) -0.021(7) -0.017(6) -0.045(8) C322 0.117(10) 0.111(11) 0.082(8) -0.021(7) -0.017(6) -0.045(8) I305 0.150(3) 0.0494(16) 0.208(5) 0.0293(19) -0.097(3) -0.0022(16) Zn33 0.087(4) 0.066(3) 0.119(4) 0.045(3) -0.052(3) -0.025(3) I306 0.126(3) 0.244(7) 0.149(3) 0.121(4) -0.027(3) -0.035(3) I302 0.218(4) 0.133(3) 0.128(3) 0.058(2) -0.087(2) -0.113(3) Zn31 0.162(6) 0.043(3) 0.098(3) 0.018(2) -0.075(3) -0.014(3) I301 0.254(5) 0.0551(14) 0.133(3) 0.0061(13) -0.069(3) 0.031(3) Zn42 0.143(6) 0.0324(19) 0.245(14) -0.008(5) 0.108(6) -0.007(3) I403 0.260(6) 0.079(2) 0.300(7) 0.086(3) 0.168(5) 0.059(3) I404 0.118(2) 0.0538(15) 0.288(5) -0.051(2) 0.096(3) -0.0360(15) O2A 0.11(2) 0.10(2) 0.089(17) -0.003(15) 0.030(14) 0.026(18) O3A 0.087(18) 0.076(18) 0.118(17) -0.040(14) 0.034(13) -0.010(14) C8A 0.09(2) 0.098(17) 0.104(17) -0.007(13) 0.045(14) 0.009(16) C9A 0.11(2) 0.098(18) 0.11(2) 0.002(15) 0.054(18) 0.012(17) C10A 0.11(3) 0.10(2) 0.12(2) -0.010(15) 0.063(19) 0.011(19) C11A 0.09(2) 0.076(15) 0.13(2) -0.020(16) 0.053(18) -0.018(15) C12A 0.064(17) 0.076(14) 0.118(17) -0.024(13) 0.052(13) -0.016(13) C7A 0.089(18) 0.075(13) 0.102(16) -0.019(12) 0.042(13) 0.001(12) C15A 0.13(4) 0.09(4) 0.12(3) -0.06(3) 0.04(2) 0.00(3) C14A 0.13(4) 0.14(5) 0.10(2) 0.00(3) 0.03(2) 0.05(3) C423 0.117(10) 0.111(11) 0.082(8) -0.021(7) -0.017(6) -0.045(8) C422 0.117(10) 0.111(11) 0.082(8) -0.021(7) -0.017(6) -0.045(8) C13A 0.12(2) 0.11(2) 0.11(3) -0.02(2) 0.06(2) 0.000(17) C4A 0.112(18) 0.073(13) 0.11(2) -0.025(14) 0.034(17) -0.005(12) C5A 0.126(19) 0.075(15) 0.11(2) -0.024(18) 0.058(19) -0.004(14) C6A 0.14(2) 0.073(15) 0.11(3) -0.03(2) 0.05(2) -0.007(16) C1A 0.13(2) 0.066(17) 0.09(2) -0.01(2) 0.03(2) -0.004(14) C2A 0.11(2) 0.067(16) 0.08(2) -0.025(17) 0.008(19) -0.008(14) C3A 0.105(19) 0.069(15) 0.10(2) -0.021(18) 0.025(19) -0.005(14) O1A 0.10(2) 0.14(3) 0.08(2) -0.01(2) 0.007(18) -0.03(2) 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' O O 0.0492 0.0322 '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 0.0633 -1 0 0 0.0862 0 -1 0 0.0767 0 1 0 0.0835 -2 1 0 0.0836 2 1 0 0.0938 1 -2 0 0.0749 -1 -1 0 0.0808 0 0 -1 0.0363 0 0 1 0.0363 2 -1 -2 0.0677 -2 1 2 0.0677 1 0 -1 0.0477 -1 0 1 0.0502 -1 0 -1 0.0655 1 0 1 0.0460 0 1 2 0.0739 -2 -1 1 0.0769 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 I405 Zn43 I406 126.5(4) . . ? N307 Zn43 I405 109.5(5) . . ? N307 Zn43 I406 104.3(5) . . ? N307 Zn43 N306 101.5(5) . . ? N306 Zn43 I405 110.9(5) . . ? N306 Zn43 I406 101.2(5) . . ? I402 Zn41 I401 124.5(5) . . ? N312 Zn41 I402 113.4(6) 8_465 . ? N312 Zn41 I401 105.2(6) 8_465 . ? N301 Zn41 I402 106.9(6) . . ? N301 Zn41 I401 106.1(6) . . ? N301 Zn41 N312 97.1(6) . 8_465 ? I304 Zn32 I303 120.9(2) . . ? N305 Zn32 I303 109.5(4) . . ? N305 Zn32 I304 108.5(4) . . ? N305 Zn32 N311 99.7(5) . 3_455 ? N311 Zn32 I303 113.8(5) 3_455 . ? N311 Zn32 I304 102.2(5) 3_455 . ? C306 N302 C308 114.1(8) . . ? C324 N308 C325 112.6(10) . . ? C325 N310 C326 114.2(9) . . ? C308 N304 C307 114.9(8) . . ? C307 N303 C306 115.4(8) . . ? C329 N312 Zn41 119.7(12) . 8_566 ? C329 N312 C330 118.5(12) . . ? C329 N312 Zn31 128.3(12) . 8_566 ? C329 N312 Zn51 112.9(14) . 8_566 ? C330 N312 Zn41 121.2(10) . 8_566 ? C330 N312 Zn31 112.9(10) . 8_566 ? C330 N312 Zn51 127.4(12) . 8_566 ? C324 N309 C326 115.2(9) . . ? C319 N307 Zn43 128.5(10) . . ? C319 N307 C323 117.6(12) . . ? C319 N307 Zn33 120.4(10) . . ? C319 N307 C423 108.5(15) . . ? C323 N307 Zn43 112.1(9) . . ? C423 N307 Zn33 123.1(13) . . ? C314 N306 Zn43 118.3(8) . . ? C314 N306 Zn33 124.7(8) . . ? C318 N306 Zn43 123.7(8) . . ? C318 N306 C314 118.0(9) . . ? C318 N306 Zn33 117.0(8) . . ? C305 N301 Zn41 124.9(8) . . ? C305 N301 C301 116.5(9) . . ? C305 N301 Zn31 121.2(8) . . ? C305 N301 Zn51 135.3(11) . . ? C301 N301 Zn41 117.1(8) . . ? C301 N301 Zn31 122.1(7) . . ? C301 N301 Zn51 106.7(10) . . ? N308 C325 C327 114.5(11) . . ? N310 C325 N308 127.2(10) . . ? N310 C325 C327 118.2(10) . . ? N308 C324 N309 126.1(9) . . ? N308 C324 C321 116.2(10) . . ? N309 C324 C321 117.7(9) . . ? C312 N305 Zn32 127.1(9) . . ? C312 N305 Zn42 107.9(9) . . ? C312 N305 Zn52 101.7(16) . . ? C311 N305 Zn32 113.0(9) . . ? C311 N305 C312 119.8(10) . . ? C311 N305 Zn42 131.9(10) . . ? C311 N305 Zn52 135.0(16) . . ? N302 C306 N303 124.4(8) . . ? N302 C306 C303 117.6(8) . . ? N303 C306 C303 117.8(8) . . ? N302 C308 C316 115.8(8) . . ? N304 C308 N302 125.4(8) . . ? N304 C308 C316 118.8(8) . . ? C328 C327 C325 122.6(10) . . ? C01C C327 C325 117.3(13) . . ? C01C C327 C328 120.0(11) . . ? C327 C328 H328 120.3 . . ? C327 C328 C329 119.5(11) . . ? C329 C328 H328 120.3 . . ? C335 N311 Zn32 126.9(11) . 3_545 ? C335 N311 C331 117.8(14) . . ? C335 N311 Zn42 110.2(11) . 3_545 ? C335 N311 Zn52 99(2) . 3_545 ? C331 N311 Zn32 114.8(13) . 3_545 ? C331 N311 Zn42 131.8(12) . 3_545 ? C331 N311 Zn52 142(2) . 3_545 ? C315 C316 C308 120.0(8) . . ? C317 C316 C308 120.7(9) . . ? C317 C316 C315 119.2(9) . . ? C320 C321 C324 123.2(10) . . ? C320 C321 C322 115.2(12) . . ? C320 C321 C422 107.5(17) . . ? C322 C321 C324 119.7(13) . . ? C422 C321 C324 121.0(15) . . ? C304 C303 C306 122.7(8) . . ? C302 C303 C306 119.3(9) . . ? C302 C303 C304 118.0(9) . . ? N304 C307 C309 118.4(8) . . ? N303 C307 N304 125.3(8) . . ? N303 C307 C309 116.3(8) . . ? C313 C309 C307 120.9(9) . . ? C313 C309 C310 119.9(10) . . ? C310 C309 C307 119.2(10) . . ? C303 C304 H304 120.2 . . ? C305 C304 C303 119.6(9) . . ? C305 C304 H304 120.2 . . ? N301 C305 C304 123.6(10) . . ? N301 C305 H305 118.2 . . ? C304 C305 H305 118.2 . . ? N312 C329 C328 122.4(14) . . ? N312 C329 H329 118.8 . . ? C328 C329 H329 118.8 . . ? N306 C314 H314 118.4 . . ? N306 C314 C315 123.3(11) . . ? C315 C314 H314 118.4 . . ? N310 C326 C333 117.3(10) . . ? N309 C326 N310 124.4(11) . . ? N309 C326 C333 118.2(10) . . ? C321 C320 H320 120.0 . . ? C321 C320 C319 120.1(12) . . ? C319 C320 H320 120.0 . . ? C316 C315 H315 121.0 . . ? C314 C315 C316 118.0(10) . . ? C314 C315 H315 121.0 . . ? N307 C319 C320 122.8(14) . . ? N307 C319 H319 118.6 . . ? C320 C319 H319 118.6 . . ? C316 C317 H317 121.4 . . ? C316 C317 C318 117.3(10) . . ? C318 C317 H317 121.4 . . ? N306 C318 C317 124.2(10) . . ? N306 C318 H318 117.9 . . ? C317 C318 H318 117.9 . . ? C309 C313 H313 121.0 . . ? C309 C313 C312 117.9(12) . . ? C312 C313 H313 121.0 . . ? C334 C333 C326 119.6(13) . . ? C332 C333 C326 121.0(11) . . ? C332 C333 C334 119.3(14) . . ? N305 C312 C313 120.9(12) . . ? N305 C312 H312 119.6 . . ? C313 C312 H312 119.6 . . ? N305 C311 H311 118.3 . . ? N305 C311 C310 123.3(14) . . ? C310 C311 H311 118.3 . . ? C309 C310 H310 121.0 . . ? C311 C310 C309 118.1(13) . . ? C311 C310 H310 121.0 . . ? C327 C01C H01C 122.1 . . ? C327 C01C C330 115.8(16) . . ? C330 C01C H01C 122.1 . . ? C303 C302 H302 121.3 . . ? C301 C302 C303 117.3(11) . . ? C301 C302 H302 121.3 . . ? C333 C334 H334 123.0 . . ? C335 C334 C333 114.0(16) . . ? C335 C334 H334 123.0 . . ? N311 C335 C334 127.4(15) . . ? N311 C335 H335 116.3 . . ? N311 C335 Zn52 45.9(17) . 3_545 ? C334 C335 H335 116.3 . . ? C334 C335 Zn52 169(2) . 3_545 ? C333 C332 H332 121.6 . . ? C331 C332 C333 116.8(15) . . ? C331 C332 H332 121.6 . . ? N301 C301 C302 124.9(10) . . ? N301 C301 H301 117.5 . . ? C302 C301 H301 117.5 . . ? N312 C330 C01C 123.8(14) . . ? N312 C330 H330 118.1 . . ? C01C C330 H330 118.1 . . ? N311 C331 C332 124.6(17) . . ? N311 C331 H331 117.7 . . ? C332 C331 H331 117.7 . . ? N307 C323 H323 118.7 . . ? N307 C323 C322 122.6(14) . . ? C322 C323 H323 118.7 . . ? C321 C322 H322 120.8 . . ? C323 C322 C321 118.5(17) . . ? C323 C322 H322 120.8 . . ? N307 Zn33 N306 101.3(5) . . ? N307 Zn33 I305 106.5(5) . . ? N307 Zn33 I306 108.5(5) . . ? N306 Zn33 I305 105.1(5) . . ? N306 Zn33 I306 110.3(6) . . ? I305 Zn33 I306 123.1(4) . . ? N312 Zn31 I302 104.6(5) 8_465 . ? N312 Zn31 I301 109.0(5) 8_465 . ? N301 Zn31 N312 97.4(5) . 8_465 ? N301 Zn31 I302 103.0(5) . . ? N301 Zn31 I301 109.8(5) . . ? I302 Zn31 I301 128.6(3) . . ? N305 Zn42 I403 98.9(5) . . ? N305 Zn42 I404 116.8(5) . . ? N311 Zn42 N305 101.4(6) 3_455 . ? N311 Zn42 I403 97.4(6) 3_455 . ? N311 Zn42 I404 118.7(6) 3_455 . ? I404 Zn42 I403 119.8(3) . . ? N305 Zn52 I504 106.5(19) . . ? N305 Zn52 I503 93(2) . . ? N311 Zn52 N305 105(3) 3_455 . ? N311 Zn52 C335 34.9(12) 3_455 3_455 ? N311 Zn52 I504 131(3) 3_455 . ? N311 Zn52 I503 84(2) 3_455 . ? C335 Zn52 N305 133(3) 3_455 . ? C335 Zn52 I504 98(2) 3_455 . ? C335 Zn52 I503 102(2) 3_455 . ? I503 Zn52 I504 130(2) . . ? N312 Zn51 N301 106.6(13) 8_465 . ? N312 Zn51 I502 112.6(12) 8_465 . ? N312 Zn51 I501 118.1(14) 8_465 . ? N301 Zn51 I502 119.5(15) . . ? N301 Zn51 I501 95.1(10) . . ? I502 Zn51 I501 104.3(12) . . ? C8A O2A C14A 120(4) . . ? C12A O3A C15A 116(2) . . ? O2A C8A C9A 117(3) . . ? O2A C8A C7A 123(3) . . ? C9A C8A C7A 120.0 . . ? C8A C9A H9A 120.0 . . ? C10A C9A C8A 120.0 . . ? C10A C9A H9A 120.0 . . ? C9A C10A H10A 120.0 . . ? C9A C10A C11A 120.0 . . ? C11A C10A H10A 120.0 . . ? C10A C11A H11A 120.0 . . ? C12A C11A C10A 120.0 . . ? C12A C11A H11A 120.0 . . ? O3A C12A C11A 126.4(18) . . ? O3A C12A C7A 113.5(18) . . ? C7A C12A C11A 120.0 . . ? C8A C7A C4A 121.2(14) . . ? C12A C7A C8A 120.0 . . ? C12A C7A C4A 118.8(14) . . ? O3A C15A H15A 109.5 . . ? O3A C15A H15B 109.5 . . ? O3A C15A H15C 109.5 . . ? H15A C15A H15B 109.5 . . ? H15A C15A H15C 109.5 . . ? H15B C15A H15C 109.5 . . ? O2A C14A H14A 109.5 . . ? O2A C14A H14B 109.5 . . ? O2A C14A H14C 109.5 . . ? H14A C14A H14B 109.5 . . ? H14A C14A H14C 109.5 . . ? H14B C14A H14C 109.5 . . ? N307 C423 H423 118.3 . . ? N307 C423 C422 123(2) . . ? C422 C423 H423 118.3 . . ? C321 C422 H422 121.0 . . ? C423 C422 C321 118(2) . . ? C423 C422 H422 121.0 . . ? H13A C13A H13B 107.9 . . ? C5A C13A H13A 109.2 . . ? C5A C13A H13B 109.2 . . ? O1A C13A H13A 109.2 . . ? O1A C13A H13B 109.2 . . ? O1A C13A C5A 112(2) . . ? C5A C4A C7A 121.4(13) . . ? C5A C4A C3A 120.0 . . ? C3A C4A C7A 118.5(14) . . ? C4A C5A C13A 118.4(16) . . ? C4A C5A C6A 120.0 . . ? C6A C5A C13A 121.6(16) . . ? C5A C6A H6A 120.0 . . ? C5A C6A C1A 120.0 . . ? C1A C6A H6A 120.0 . . ? C6A C1A H1A 120.0 . . ? C2A C1A C6A 120.0 . . ? C2A C1A H1A 120.0 . . ? C1A C2A H2A 120.0 . . ? C3A C2A C1A 120.0 . . ? C3A C2A H2A 120.0 . . ? C4A C3A H3A 120.0 . . ? C2A C3A C4A 120.0 . . ? C2A C3A H3A 120.0 . . ? C13A O1A H1AA 109.5 . . ? 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 I402 Zn41 2.512(11) . ? I401 Zn41 2.543(10) . ? I405 Zn43 2.517(9) . ? I406 Zn43 2.548(10) . ? I303 Zn32 2.526(5) . ? I304 Zn32 2.526(5) . ? Zn43 N307 2.059(12) . ? Zn43 N306 2.071(11) . ? Zn41 N312 2.101(16) 8_465 ? Zn41 N301 2.078(12) . ? Zn32 N305 2.088(11) . ? Zn32 N311 2.089(15) 3_455 ? N302 C306 1.334(12) . ? N302 C308 1.361(12) . ? N308 C325 1.362(14) . ? N308 C324 1.330(13) . ? N310 C325 1.314(15) . ? N310 C326 1.346(14) . ? N304 C308 1.310(12) . ? N304 C307 1.338(12) . ? N303 C306 1.345(12) . ? N303 C307 1.316(12) . ? N312 C329 1.283(17) . ? N312 C330 1.31(2) . ? N312 Zn31 2.088(12) 8_566 ? N312 Zn51 1.82(3) 8_566 ? N309 C324 1.331(15) . ? N309 C326 1.344(14) . ? N307 C319 1.281(16) . ? N307 C323 1.32(2) . ? N307 Zn33 2.059(11) . ? N307 C423 1.32(3) . ? N306 C314 1.324(14) . ? N306 C318 1.312(15) . ? N306 Zn33 2.078(10) . ? N301 C305 1.307(13) . ? N301 C301 1.331(16) . ? N301 Zn31 2.082(10) . ? N301 Zn51 2.081(19) . ? C325 C327 1.503(15) . ? C324 C321 1.463(15) . ? N305 C312 1.371(19) . ? N305 C311 1.289(19) . ? N305 Zn42 2.143(11) . ? N305 Zn52 2.37(6) . ? C306 C303 1.478(13) . ? C308 C316 1.484(13) . ? C327 C328 1.362(17) . ? C327 C01C 1.342(18) . ? C328 H328 0.9500 . ? C328 C329 1.400(15) . ? N311 C335 1.28(2) . ? N311 C331 1.32(2) . ? N311 Zn42 1.982(15) 3_545 ? N311 Zn52 1.61(5) 3_545 ? C316 C315 1.412(14) . ? C316 C317 1.361(14) . ? C321 C320 1.343(18) . ? C321 C322 1.426(18) . ? C321 C422 1.41(2) . ? C303 C304 1.386(14) . ? C303 C302 1.371(14) . ? C307 C309 1.507(12) . ? C309 C313 1.376(15) . ? C309 C310 1.399(17) . ? C304 H304 0.9500 . ? C304 C305 1.349(14) . ? C305 H305 0.9500 . ? C329 H329 0.9500 . ? C314 H314 0.9500 . ? C314 C315 1.362(14) . ? C326 C333 1.458(18) . ? C320 H320 0.9500 . ? C320 C319 1.417(16) . ? C315 H315 0.9500 . ? C319 H319 0.9500 . ? C317 H317 0.9500 . ? C317 C318 1.389(15) . ? C318 H318 0.9500 . ? C313 H313 0.9500 . ? C313 C312 1.391(16) . ? C333 C334 1.442(18) . ? C333 C332 1.42(2) . ? C312 H312 0.9500 . ? C311 H311 0.9500 . ? C311 C310 1.368(18) . ? C310 H310 0.9500 . ? C01C H01C 0.9500 . ? C01C C330 1.45(2) . ? C302 H302 0.9500 . ? C302 C301 1.367(17) . ? C334 H334 0.9500 . ? C334 C335 1.42(2) . ? C335 H335 0.9500 . ? C335 Zn52 2.21(5) 3_545 ? C332 H332 0.9500 . ? C332 C331 1.40(2) . ? C301 H301 0.9500 . ? C330 H330 0.9500 . ? C331 H331 0.9500 . ? C323 H323 0.9500 . ? C323 C322 1.39(2) . ? C322 H322 0.9500 . ? I305 Zn33 2.509(9) . ? Zn33 I306 2.542(9) . ? I302 Zn31 2.504(9) . ? Zn31 I301 2.542(8) . ? Zn42 I403 2.549(11) . ? Zn42 I404 2.493(9) . ? I504 Zn52 2.82(6) . ? I503 Zn52 2.60(6) . ? I502 Zn51 2.515(17) . ? I501 Zn51 2.534(18) . ? O2A C8A 1.33(5) . ? O2A C14A 1.43(2) . ? O3A C12A 1.378(19) . ? O3A C15A 1.440(19) . ? C8A C9A 1.3900 . ? C8A C7A 1.3900 . ? C9A H9A 0.9500 . ? C9A C10A 1.3900 . ? C10A H10A 0.9500 . ? C10A C11A 1.3900 . ? C11A H11A 0.9500 . ? C11A C12A 1.3900 . ? C12A C7A 1.3900 . ? C7A C4A 1.486(18) . ? C15A H15A 0.9800 . ? C15A H15B 0.9798 . ? C15A H15C 0.9802 . ? C14A H14A 0.9800 . ? C14A H14B 0.9800 . ? C14A H14C 0.9800 . ? C423 H423 0.9500 . ? C423 C422 1.39(3) . ? C422 H422 0.9500 . ? C13A H13A 0.9900 . ? C13A H13B 0.9900 . ? C13A C5A 1.506(17) . ? C13A O1A 1.41(2) . ? C4A C5A 1.3900 . ? C4A C3A 1.3900 . ? C5A C6A 1.3900 . ? C6A H6A 0.9500 . ? C6A C1A 1.3900 . ? C1A H1A 0.9500 . ? C1A C2A 1.3900 . ? C2A H2A 0.9500 . ? C2A C3A 1.3900 . ? C3A H3A 0.9500 . ? O1A H1AA 0.8400 . ? 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 Zn43 N307 C319 C320 -176.7(10) . . . . ? Zn43 N307 C323 C322 -177(2) . . . . ? Zn43 N306 C314 C315 177.4(12) . . . . ? Zn43 N306 C318 C317 -178.8(13) . . . . ? Zn41 N312 C329 C328 -168.9(8) 8_566 . . . ? Zn41 N312 C330 C01C 170.6(14) 8_566 . . . ? Zn41 N301 C305 C304 -166.4(12) . . . . ? Zn41 N301 C301 C302 166(2) . . . . ? Zn32 N305 C312 C313 -179.9(11) . . . . ? Zn32 N305 C311 C310 178.3(15) . . . . ? Zn32 N311 C335 C334 171.1(15) 3_545 . . . ? Zn32 N311 C331 C332 -170.2(17) 3_545 . . . ? N302 C306 C303 C304 1.8(18) . . . . ? N302 C306 C303 C302 -178.2(15) . . . . ? N302 C308 C316 C315 1.3(17) . . . . ? N302 C308 C316 C317 -178.1(12) . . . . ? N308 C325 C327 C328 -5.7(13) . . . . ? N308 C325 C327 C01C 171.4(12) . . . . ? N308 C324 C321 C320 -13.9(15) . . . . ? N308 C324 C321 C322 149.7(14) . . . . ? N308 C324 C321 C422 -158(2) . . . . ? N310 C325 C327 C328 172.9(9) . . . . ? N310 C325 C327 C01C -10.1(15) . . . . ? N310 C326 C333 C334 22.0(17) . . . . ? N310 C326 C333 C332 -160.9(13) . . . . ? N304 C308 C316 C315 -177.7(12) . . . . ? N304 C308 C316 C317 2.9(19) . . . . ? N304 C307 C309 C313 7.8(19) . . . . ? N304 C307 C309 C310 -174.4(13) . . . . ? N303 C306 C303 C304 176.0(12) . . . . ? N303 C306 C303 C302 -4(2) . . . . ? N303 C307 C309 C313 -172.6(12) . . . . ? N303 C307 C309 C310 5.2(18) . . . . ? N309 C324 C321 C320 166.0(11) . . . . ? N309 C324 C321 C322 -30.4(18) . . . . ? N309 C324 C321 C422 22(2) . . . . ? N309 C326 C333 C334 -160.6(12) . . . . ? N309 C326 C333 C332 16.5(19) . . . . ? N307 C323 C322 C321 -4(4) . . . . ? N307 C423 C422 C321 -2(6) . . . . ? N306 C314 C315 C316 3(2) . . . . ? C325 N308 C324 N309 5.3(14) . . . . ? C325 N308 C324 C321 -174.9(8) . . . . ? C325 N310 C326 N309 2.7(15) . . . . ? C325 N310 C326 C333 179.9(9) . . . . ? C325 C327 C328 C329 178.7(9) . . . . ? C325 C327 C01C C330 -177.2(13) . . . . ? C324 N308 C325 N310 -4.8(14) . . . . ? C324 N308 C325 C327 173.6(8) . . . . ? C324 N309 C326 N310 -2.2(16) . . . . ? C324 N309 C326 C333 -179.5(10) . . . . ? C324 C321 C320 C319 179.5(11) . . . . ? C324 C321 C322 C323 -176.8(18) . . . . ? C324 C321 C422 C423 -176(3) . . . . ? N305 C311 C310 C309 2(3) . . . . ? C306 N302 C308 N304 -6.2(17) . . . . ? C306 N302 C308 C316 174.9(10) . . . . ? C306 N303 C307 N304 -5.2(18) . . . . ? C306 N303 C307 C309 175.2(10) . . . . ? C306 C303 C304 C305 178.6(12) . . . . ? C306 C303 C302 C301 -179.7(19) . . . . ? C308 N302 C306 N303 5.7(17) . . . . ? C308 N302 C306 C303 179.4(10) . . . . ? C308 N304 C307 N303 4.8(18) . . . . ? C308 N304 C307 C309 -175.6(11) . . . . ? C308 C316 C315 C314 179.2(13) . . . . ? C308 C316 C317 C318 179.5(13) . . . . ? C327 C328 C329 N312 -3.2(16) . . . . ? C327 C01C C330 N312 0(3) . . . . ? C328 C327 C01C C330 0(2) . . . . ? C316 C317 C318 N306 0(3) . . . . ? C321 C320 C319 N307 -3(2) . . . . ? C303 C304 C305 N301 2(2) . . . . ? C303 C302 C301 N301 1(4) . . . . ? C307 N304 C308 N302 1.3(18) . . . . ? C307 N304 C308 C316 -179.8(11) . . . . ? C307 N303 C306 N302 -0.6(18) . . . . ? C307 N303 C306 C303 -174.3(11) . . . . ? C307 C309 C313 C312 175.0(13) . . . . ? C307 C309 C310 C311 -176.1(15) . . . . ? C309 C313 C312 N305 1(2) . . . . ? C304 C303 C302 C301 0(3) . . . . ? C305 N301 C301 C302 0(4) . . . . ? C329 N312 C330 C01C -1(3) . . . . ? C314 N306 C318 C317 1(2) . . . . ? C326 N310 C325 N308 1.1(14) . . . . ? C326 N310 C325 C327 -177.2(8) . . . . ? C326 N309 C324 N308 -2.2(15) . . . . ? C326 N309 C324 C321 178.0(9) . . . . ? C326 C333 C334 C335 177.8(14) . . . . ? C326 C333 C332 C331 -176.1(15) . . . . ? C320 C321 C322 C323 -12(3) . . . . ? C320 C321 C422 C423 34(4) . . . . ? C315 C316 C317 C318 0(2) . . . . ? C319 N307 C323 C322 16(3) . . . . ? C319 N307 C423 C422 -33(4) . . . . ? C317 C316 C315 C314 -1(2) . . . . ? C318 N306 C314 C315 -2(2) . . . . ? C313 C309 C310 C311 2(2) . . . . ? C333 C334 C335 N311 -1(3) . . . . ? C333 C334 C335 Zn52 -49(12) . . . 3_545 ? C333 C332 C331 N311 -2(3) . . . . ? C312 N305 C311 C310 -4(3) . . . . ? C311 N305 C312 C313 2(2) . . . . ? C310 C309 C313 C312 -3(2) . . . . ? C01C C327 C328 C329 1.8(17) . . . . ? C302 C303 C304 C305 -1(2) . . . . ? C334 C333 C332 C331 1(3) . . . . ? C335 N311 C331 C332 2(3) . . . . ? C332 C333 C334 C335 1(2) . . . . ? C301 N301 C305 C304 -1(3) . . . . ? C330 N312 C329 C328 2.7(19) . . . . ? C331 N311 C335 C334 0(3) . . . . ? C331 N311 C335 Zn52 169(3) . . . 3_545 ? C323 N307 C319 C320 -13(2) . . . . ? C322 C321 C320 C319 15.2(19) . . . . ? Zn33 N307 C319 C320 -174.1(10) . . . . ? Zn33 N307 C423 C422 178(3) . . . . ? Zn33 N306 C314 C315 171.0(12) . . . . ? Zn33 N306 C318 C317 -173.0(13) . . . . ? Zn31 N312 C329 C328 -169.8(8) 8_566 . . . ? Zn31 N312 C330 C01C 172.7(15) 8_566 . . . ? Zn31 N301 C305 C304 -175.8(11) . . . . ? Zn31 N301 C301 C302 175(2) . . . . ? Zn42 N305 C312 C313 176.0(12) . . . . ? Zn42 N305 C311 C310 -175.5(14) . . . . ? Zn42 N311 C335 C334 -175.9(18) 3_545 . . . ? Zn42 N311 C331 C332 176.7(16) 3_545 . . . ? Zn52 N305 C312 C313 164.6(18) . . . . ? Zn52 N305 C311 C310 -159(2) . . . . ? Zn52 N311 C335 C334 -169(3) 3_545 . . . ? Zn52 N311 C331 C332 164(4) 3_545 . . . ? Zn51 N312 C329 C328 -165.4(10) 8_566 . . . ? Zn51 N312 C330 C01C 165.3(15) 8_566 . . . ? Zn51 N301 C305 C304 -164.5(16) . . . . ? Zn51 N301 C301 C302 168(2) . . . . ? O2A C8A C9A C10A -179(4) . . . . ? O2A C8A C7A C12A 179(4) . . . . ? O2A C8A C7A C4A -1(4) . . . . ? O3A C12A C7A C8A 177(3) . . . . ? O3A C12A C7A C4A -3(3) . . . . ? C8A C9A C10A C11A 0.0 . . . . ? C8A C7A C4A C5A 70(3) . . . . ? C8A C7A C4A C3A -107(2) . . . . ? C9A C8A C7A C12A 0.0 . . . . ? C9A C8A C7A C4A -180(3) . . . . ? C9A C10A C11A C12A 0.0 . . . . ? C10A C11A C12A O3A -177(4) . . . . ? C10A C11A C12A C7A 0.0 . . . . ? C11A C12A C7A C8A 0.0 . . . . ? C11A C12A C7A C4A 180(3) . . . . ? C12A C7A C4A C5A -110(3) . . . . ? C12A C7A C4A C3A 74(3) . . . . ? C7A C8A C9A C10A 0.0 . . . . ? C7A C4A C5A C13A 5(3) . . . . ? C7A C4A C5A C6A -177(3) . . . . ? C7A C4A C3A C2A 177(3) . . . . ? C15A O3A C12A C11A -10(6) . . . . ? C15A O3A C12A C7A 173(4) . . . . ? C14A O2A C8A C9A 8(6) . . . . ? C14A O2A C8A C7A -171(5) . . . . ? C423 N307 C319 C320 36(2) . . . . ? C422 C321 C320 C319 -32(2) . . . . ? C13A C5A C6A C1A 178(2) . . . . ? C4A C5A C6A C1A 0.0 . . . . ? C5A C4A C3A C2A 0.0 . . . . ? C5A C6A C1A C2A 0.0 . . . . ? C6A C1A C2A C3A 0.0 . . . . ? C1A C2A C3A C4A 0.0 . . . . ? C3A C4A C5A C13A -178(2) . . . . ? C3A C4A C5A C6A 0.0 . . . . ? O1A C13A C5A C4A 172(4) . . . . ? O1A C13A C5A C6A -6(5) . . . . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 0.9999 0.0003 -0.0001 -0.0048 0.0337 0.0301 -0.9999 -0.0003 0.0001 0.0048 -0.0337 -0.0301 -0.0003 -0.9999 0.0005 0.0068 -0.0680 0.0770 0.0003 0.9999 -0.0005 -0.0068 0.0680 -0.0770 -1.9995 0.9993 -0.0003 0.0029 0.0006 -0.1372 2.0001 1.0005 -0.0007 -0.0165 0.1353 -0.0168 0.9993 -1.9995 0.0009 0.0088 -0.1023 0.1841 -1.0002 -1.0002 0.0006 0.0117 -0.1016 0.0469 0.0004 0.0001 -1.0003 0.0503 -0.0018 -0.0061 -0.0004 -0.0001 1.0003 -0.0503 0.0018 0.0061 2.0004 -0.9990 -2.0003 0.0977 -0.0042 0.1250 -2.0004 0.9990 2.0003 -0.0977 0.0042 -0.1250 1.0003 0.0004 -1.0004 0.0454 0.0319 0.0240 -1.0003 -0.0004 1.0004 -0.0454 -0.0319 -0.0240 -0.9995 -0.0002 -1.0002 0.0551 -0.0354 -0.0362 0.9995 0.0002 1.0002 -0.0551 0.0354 0.0362 -0.0005 0.9996 2.0000 -0.1074 0.0715 -0.0648 -2.0005 -1.0006 1.0010 -0.0337 -0.1335 0.0229