#------------------------------------------------------------------------------ #$Date: 2024-06-13 05:30:55 +0300 (Thu, 13 Jun 2024) $ #$Revision: 292346 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571858.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_1571858 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 'C72 H47.959 I12 N24 Zn6, 0.68(C15 H16 O3)' _chemical_formula_sum 'C82.19 H58.83 I12 N24 O2.04 Zn6' _chemical_formula_weight 3330.36 _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 13 _space_group_name_Hall '-P 2yac' _space_group_name_H-M_alt 'P 1 2/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-02-07 _audit_creation_method ; Olex2 1.5-alpha (compiled 2024.01.24 svn.r2f8d729c for OlexSys, GUI svn.r6923) ; _cell_angle_alpha 90 _cell_angle_beta 101.834(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 31.4571(13) _cell_length_b 14.9918(3) _cell_length_c 34.3610(12) _cell_measurement_reflns_used 10977 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 67.8330 _cell_measurement_theta_min 2.6610 _cell_volume 15860.2(9) _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_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 -173.00 -88.00 0.50 4.00 -- -103.00 -59.00 17.00 170 2 \w -65.00 -30.00 0.50 4.00 -- -103.00 59.00 157.00 70 3 \w -68.00 -39.00 0.50 4.00 -- -103.00 61.00-150.00 58 4 \w -121.00 -90.00 0.50 4.00 -- -103.00 -15.00-120.00 62 5 \w -69.00 -44.00 0.50 4.00 -- -103.00 61.00 120.00 50 6 \w -173.00-148.00 0.50 4.00 -- -103.00 -15.00-120.00 50 7 \w -67.00 -42.00 0.50 4.00 -- -103.00 61.00 30.00 50 8 \w -161.00-134.00 0.50 4.00 -- -103.00-125.00 120.00 54 9 \w -101.00 -76.00 0.50 4.00 -- -103.00-125.00 120.00 50 10 \w -68.00 -31.00 0.50 4.00 -- -103.00 61.00 90.00 74 11 \w -174.00 -90.00 0.50 4.00 -- -103.00 -45.00 90.00 168 12 \w 106.00 131.00 0.50 4.00 -- 101.75 59.00 157.00 50 13 \w 30.00 70.00 0.50 4.00 -- 101.75 -59.00 17.00 80 14 \w 43.00 74.00 0.50 4.00 -- 101.75 -61.00-120.00 62 15 \w 89.00 166.00 0.50 4.00 -- 101.75 45.00 -90.00 154 16 \w 30.00 69.00 0.50 4.00 -- 101.75 -61.00-180.00 78 17 \w 35.00 75.00 0.50 4.00 -- 101.75 -61.00 -30.00 80 18 \w 39.00 64.00 0.50 4.00 -- 101.75 -61.00 150.00 50 19 \w 31.00 81.00 0.50 4.00 -- 101.75-125.00 -90.00 100 20 \w -117.00 -39.00 0.50 0.68 -- -46.24 -59.00 17.00 156 21 \w -39.00 26.00 0.50 0.68 -- -46.24 59.00 157.00 130 22 \w 51.00 76.00 0.50 0.68 -- 46.24 59.00 157.00 50 23 \w -23.00 17.00 0.50 0.68 -- 46.24 -59.00 17.00 80 24 \w -23.00 24.00 0.50 0.68 -- 46.24 -19.00-150.00 94 25 \w -26.00 24.00 0.50 0.68 -- 46.24 -19.00 30.00 100 ; _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 0.0500274000 _diffrn_orient_matrix_UB_12 -0.0038272000 _diffrn_orient_matrix_UB_13 0.0104949000 _diffrn_orient_matrix_UB_21 -0.0004809000 _diffrn_orient_matrix_UB_22 -0.0720064000 _diffrn_orient_matrix_UB_23 -0.0321285000 _diffrn_orient_matrix_UB_31 0.0022683000 _diffrn_orient_matrix_UB_32 0.0731730000 _diffrn_orient_matrix_UB_33 -0.0308759000 _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 0.0569 _diffrn_reflns_av_unetI/netI 0.0442 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_number 97907 _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 2.628 _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 19.630 _exptl_absorpt_correction_T_max 0.329 _exptl_absorpt_correction_T_min 0.100 _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 'light yellow' _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.395 _exptl_crystal_description block _exptl_crystal_F_000 6209 _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.08 _refine_diff_density_max 1.168 _refine_diff_density_min -0.828 _refine_diff_density_rms 0.219 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1563 _refine_ls_number_reflns 28916 _refine_ls_number_restraints 494 _refine_ls_restrained_S_all 1.052 _refine_ls_R_factor_all 0.1477 _refine_ls_R_factor_gt 0.1135 _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^)+(0.1381P)^2^+193.4743P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3243 _refine_ls_wR_factor_ref 0.3480 _reflns_Friedel_coverage 0.000 _reflns_number_gt 18549 _reflns_number_total 28916 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lt5068.cif _cod_data_source_block 50_1_24a _cod_database_code 1571858 _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 0.303 _shelx_estimated_absorpt_t_min 0.093 _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 C5B-C13B 1.51 with sigma of 0.02 O2B-C8B = O3B-C12B 1.37 with sigma of 0.02 C7A-C4A 1.5 with sigma of 0.02 C5A-C13A 1.51 with sigma of 0.02 O1B-C13B = O2B-C14B = O3B-C15B 1.43 with sigma of 0.02 O1A-C13A = O2A-C14A = O3A-C15A 1.43 with sigma of 0.02 O3A-C12A = O2A-C8A 1.37 with sigma of 0.02 C7B-C4B 1.5 with sigma of 0.02 C5A-O1A 2.4 with sigma of 0.02 O1B-C5B 2.4 with sigma of 0.04 C14B-C8B 2.4 with sigma of 0.04 C12B-C15B 2.4 with sigma of 0.04 C9B-O2B 2.4 with sigma of 0.04 C7B-O2B 2.4 with sigma of 0.04 C6B-C13B = C13B-C4B 2.5 with sigma of 0.04 C5A-C4A \\sim C6A-C5A \\sim C6A-C1A \\sim C2A-C1A \\sim C3A-C2A \\sim C4A-C3A with sigma of 0.02 C8A-C7A \\sim C7A-C12A \\sim C12A-C11A \\sim C11A-C10A \\sim C9A-C10A \\sim C9A-C8A with sigma of 0.02 C1A-C5A \\sim C4A-C6A with sigma of 0.02 C8B-C4B \\sim C4B-C12B with sigma of 0.04 C5B-C7B \\sim C7B-C3B with sigma of 0.04 I312-Zn36 \\sim I412-Zn46 with sigma of 0.02 I303-Zn32 \\sim I403-Zn42 with sigma of 0.02 I311-Zn36 \\sim I411-Zn46 with sigma of 0.02 I304-Zn32 \\sim I404-Zn42 with sigma of 0.02 Zn36-N319 \\sim Zn46-N319 with sigma of 0.02 Zn32-N305 \\sim Zn42-N305 with sigma of 0.02 I504-Zn52 \\sim I404-Zn42 with sigma of 0.02 Zn36-N318 \\sim Zn46-N318 with sigma of 0.02 I312-I311 \\sim I412-I411 with sigma of 0.04 I503-Zn52 \\sim I403-Zn42 with sigma of 0.02 I312-N319 \\sim I412-N319 with sigma of 0.04 I312-N318 \\sim I412-N318 with sigma of 0.04 I311-N319 \\sim I411-N319 with sigma of 0.04 I311-N318 \\sim I411-N318 with sigma of 0.04 I409-Zn45 \\sim I309-Zn35 with sigma of 0.02 I410-Zn45 \\sim I310-Zn35 with sigma of 0.02 Zn45-N317 \\sim Zn35-N317 with sigma of 0.02 I409-I410 \\sim I309-I310 with sigma of 0.04 I409-N317 \\sim I309-N317 with sigma of 0.04 I410-N317 \\sim I310-N317 with sigma of 0.04 I402-Zn41 \\sim I302-Zn31 with sigma of 0.02 I401-Zn41 \\sim I301-Zn31 with sigma of 0.02 Zn41-N301 \\sim Zn31-N301 with sigma of 0.02 I402-I401 \\sim I302-I301 with sigma of 0.04 I402-N301 \\sim I302-N301 with sigma of 0.04 I401-N301 \\sim I301-N301 with sigma of 0.04 I405-Zn43 \\sim I305-Zn33 with sigma of 0.02 I406-Zn43 \\sim I306-Zn33 with sigma of 0.02 Zn43-N307 \\sim Zn33-N307 with sigma of 0.02 Zn43-N306 \\sim Zn33-N306 with sigma of 0.02 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 I406-N307 \\sim I306-N307 with sigma of 0.04 I406-N306 \\sim I306-N306 with sigma of 0.04 I307-Zn34 \\sim I407-Zn44 with sigma of 0.02 I308-Zn34 \\sim I408-Zn44 with sigma of 0.02 Zn34-N313 \\sim Zn44-N313 with sigma of 0.02 Zn34-N312 \\sim Zn44-N312 with sigma of 0.02 I307-I308 \\sim I407-I408 with sigma of 0.04 I307-N313 \\sim I407-N313 with sigma of 0.04 I307-N312 \\sim I407-N312 with sigma of 0.04 I308-N313 \\sim I408-N313 with sigma of 0.04 I308-N312 \\sim I408-N312 with sigma of 0.04 I306-Zn33 \\sim I506-Zn53 with sigma of 0.02 I505-Zn53 \\sim I305-Zn33 with sigma of 0.02 I303-I304 \\sim I403-I404 with sigma of 0.04 I303-N305 \\sim I403-N305 with sigma of 0.04 I304-N305 \\sim I404-N305 with sigma of 0.04 I511-Zn56 \\sim I411-Zn46 with sigma of 0.02 I512-Zn56 \\sim I412-Zn46 with sigma of 0.02 I508-Zn54 \\sim I308-Zn34 with sigma of 0.02 I507-Zn54 \\sim I407-Zn44 with sigma of 0.02 I509-Zn55 \\sim I309-Zn35 with sigma of 0.02 I310-Zn35 \\sim I510-Zn55 with sigma of 0.02 N307-C423 \\sim N307-C323 with sigma of 0.02 C321-C422 \\sim C321-C322 with sigma of 0.02 C422-C423 \\sim C322-C323 with sigma of 0.02 N307-C422 \\sim N307-C322 with sigma of 0.04 C321-C423 \\sim C321-C323 with sigma of 0.04 Zn55-N317 \\sim Zn35-N317 with sigma of 0.02 3. Restrained planarity C7A, C12A, C9A, C8A, C11A, C10A with sigma of 0.1 C3B, C4B, C5B, C13B with sigma of 0.1 O2B, C8B, C7B, C12B, O3B with sigma of 0.1 4. Uiso/Uaniso restraints and constraints C7A \\sim O3A \\sim C12A \\sim C15A \\sim C11A \\sim C4A \\sim C8A \\sim C10A \\sim C3A \\sim C5A \\sim O2A \\sim C9A \\sim C2A \\sim C6A \\sim C13A \\sim C14A \\sim C1A \\sim O1A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C7B \\sim C4B \\sim C5B \\sim C3B \\sim C6B \\sim C13B \\sim C2B \\sim C12B \\sim C8B \\sim C1B \\sim O1B \\sim C11B \\sim O3B \\sim C9B \\sim O2B \\sim C10B \\sim C15B \\sim C14B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A Uanis(Zn32) = Uanis(Zn42) Uanis(Zn41) = Uanis(Zn31) Uanis(C423) = Uanis(C323) = Uanis(C322) = Uanis(C422) 5. Rigid body (RIGU) restrains C7B, C4B, C5B, C3B, C6B, C13B, C2B, C12B, C8B, C1B, O1B, C11B, O3B, C9B, O2B, C10B, C15B, C14B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others 1*[Sof(I409)+Sof(I410)+Sof(Zn45)]+1*[Sof(I309)+Sof(Zn35)+Sof(I310)]+1* [Sof(H366)+Sof(I510)+Sof(I509)+Sof(Zn55)]=1 with esd of 0.00001 Sof(I301)=Sof(Zn31)=Sof(I302)=1-FVAR(1) Sof(I402)=Sof(I401)=Sof(Zn41)=FVAR(1) Sof(I409)=Sof(I410)=Sof(Zn45)=FVAR(2) Sof(I309)=Sof(Zn35)=Sof(I310)=FVAR(3) Sof(H366)=1-FVAR(4) Sof(I510)=Sof(I509)=Sof(Zn55)=FVAR(4) Sof(C323)=Sof(H323)=Sof(C322)=Sof(H322)=1-FVAR(5) Sof(C422)=Sof(H422)=Sof(C423)=Sof(H423)=FVAR(5) Fixed Sof: I312(0.54169) I405(0.29363) I307(0.45395) I311(0.54169) I308(0.45395) I303(0.45097) I304(0.45097) I406(0.29363) Zn36(0.54169) Zn43(0.29363) Zn34(0.45395) Zn32(0.45097) O3A(0.51152) O2A(0.51152) C4A(0.51152) C3A(0.51152) H3A(0.51152) C7A(0.51152) C1A(0.51152) H1A(0.51152) O1A(0.51152) H1AA(0.51152) C5A(0.51152) C12A(0.51152) C9A(0.51152) H9A(0.51152) C8A(0.51152) C2A(0.51152) H2A(0.51152) C6A(0.51152) H6A(0.51152) C14A(0.51152) H14A(0.51152) H14B(0.51152) H14C(0.51152) C11A(0.51152) H11A(0.51152) C10A(0.51152) H10A(0.51152) C13A(0.51152) H13A(0.51152) H13B(0.51152) I412(0.43626) Zn46(0.43626) I411(0.43626) I305(0.37749) Zn33(0.37749) I306(0.37749) I407(0.44602) Zn44(0.44602) I408(0.44602) I505(0.32888) Zn53(0.32888) I506(0.32888) I403(0.34484) Zn42(0.34484) I404(0.34484) I512(0.02205) Zn56(0.02205) I511(0.02205) I503(0.20418) I504(0.20418) Zn52(0.20418) I508(0.10004) I507(0.10004) Zn54(0.10004) C15A(0.51152) H15A(0.51152) H15B(0.51152) H15C(0.51152) C4B(0.16811) C5B(0.16811) C6B(0.16811) H6B(0.16811) C1B(0.16811) H1B(0.16811) C2B(0.16811) H2B(0.16811) C3B(0.16811) H3B(0.16811) C7B(0.16811) C12B(0.16811) C11B(0.16811) H11B(0.16811) C10B(0.16811) H10B(0.16811) C9B(0.16811) H9B(0.16811) C8B(0.16811) O3B(0.16811) O2B(0.16811) O1B(0.16811) H1BA(0.16811) C13B(0.16811) H13C(0.16811) H13D(0.16811) C15B(0.16811) H15D(0.16811) H15E(0.16811) H15F(0.16811) C14B(0.16811) H14D(0.16811) H14E(0.16811) H14F(0.16811) Fixed Uiso: I512(0.08) Zn56(0.08) I511(0.08) I508(0.08) I507(0.08) Zn54(0.08) I510(0.08) I509(0.08) Zn55(0.08) 7.a Secondary CH2 refined with riding coordinates: C13A(H13A,H13B), C13B(H13C,H13D) 7.b Aromatic/amide H refined with riding coordinates: C365(H365), C329(H329), C304(H304), C364(H364), C349(H349), C356(H356), C312(H312), C314(H314), C302(H302), C328(H328), C318(H318), C311(H311), C353(H353), C320(H320), C313(H313), C354(H354), C351(H351), C355(H355), C331(H331), C337(H337), C310(H310), C358(H358), C317(H317), C305(H305), C315(H315), C346(H346), C330(H330), C338(H338), C341(H341), C359(H359), C350(H350), C319(H319), C301(H301), C369(H369), C336(H336), C348(H348), C335(H335), C368(H368), C340(H340), C347(H347), C332(H332), C367(H367), C371(H371), C333(H333), C372(H372), C366(H366), C3A(H3A), C1A(H1A), C9A(H9A), C2A(H2A), C6A(H6A), C422(H422), C423(H423), C11A(H11A), C10A(H10A), C323(H323), C322(H322), C6B(H6B), C1B(H1B), C2B(H2B), C3B(H3B), C11B(H11B), C10B(H10B), C9B(H9B) 7.c Fitted hexagon refined as free rotating group: C4B(C5B,C6B,C1B,C2B,C3B), C7B(C12B,C11B,C10B,C9B,C8B) 7.d Tetrahedral OH refined with riding coordinates: O1A(H1AA), O1B(H1BA) 7.e Idealised Me refined with everything fixed: C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C), C15B(H15D,H15E,H15F), C14B(H14D, H14E,H14F) ; _shelx_res_file ; TITL 2022ncs7007a_rc2_a.res in P2/n 2022ncs7007a_rc2.res created by SHELXL-2016/6 at 10:18:12 on 07-Feb-2024 REM Old TITL 2022NCS7007a_RC2 in P2/n REM SHELXT solution in P2/n REM R1 0.434, Rweak 0.105, Alpha 0.085, Orientation as input REM Formula found by SHELXT: C91 N19 O3 Zn56 CELL 1.54184 31.4571 14.9918 34.361 90 101.834 90 ZERR 4 0.0013 0.0003 0.0012 0 0.003 0 LATT 1 SYMM 0.5-X,+Y,0.5-Z SFAC C H I N O Zn UNIT 328.78 235.33 48 96 8.16 24 DFIX 1.51 C5B C13B SADI C5A C4A C6A C5A C6A C1A C2A C1A C3A C2A C4A C3A SADI C8A C7A C7A C12A C12A C11A C11A C10A C9A C10A C9A C8A DFIX 1.37 O2B C8B O3B C12B SADI C1A C5A C4A C6A DFIX 1.5 C7A C4A DFIX 1.51 C5A C13A DFIX 1.43 O1B C13B O2B C14B O3B C15B DFIX 1.43 O1A C13A O2A C14A O3A C15A DFIX 1.37 O3A C12A O2A C8A SADI 0.04 C8B C4B C4B C12B SADI 0.04 C5B C7B C7B C3B DANG 2.4 0.02 C5A O1A FLAT C7A C12A C9A C8A C11A C10A DANG 2.4 O1B C5B SIMU C7A O3A C12A C15A C11A C4A C8A C10A C3A C5A O2A C9A C2A C6A C13A C14A = C1A O1A DANG 2.4 C14B C8B DANG 2.4 C12B C15B DFIX 1.5 C7B C4B DANG 2.4 C9B O2B DANG 2.4 C7B O2B DANG 2.5 C6B C13B C13B C4B FLAT C3B C4B C5B C13B FLAT O2B C8B C7B C12B O3B SIMU C7B C4B C5B C3B C6B C13B C2B C12B C8B C1B O1B C11B O3B C9B O2B C10B = C15B C14B RIGU C7B C4B C5B C3B C6B C13B C2B C12B C8B C1B O1B C11B O3B C9B O2B C10B = C15B C14B SADI I312 Zn36 I412 Zn46 SADI I303 Zn32 I403 Zn42 SADI I311 Zn36 I411 Zn46 SADI I304 Zn32 I404 Zn42 SADI Zn36 N319 Zn46 N319 SADI Zn32 N305 Zn42 N305 SADI I504 Zn52 I404 Zn42 SADI Zn36 N318 Zn46 N318 SADI 0.04 I312 I311 I412 I411 SADI I503 Zn52 I403 Zn42 EADP Zn32 Zn42 SADI 0.04 I312 N319 I412 N319 SADI 0.04 I312 N318 I412 N318 SADI 0.04 I311 N319 I411 N319 SADI 0.04 I311 N318 I411 N318 SADI I409 Zn45 I309 Zn35 SADI I410 Zn45 I310 Zn35 SADI Zn45 N317 Zn35 N317 SADI 0.04 I409 I410 I309 I310 SADI 0.04 I409 N317 I309 N317 SADI 0.04 I410 N317 I310 N317 SADI I402 Zn41 I302 Zn31 SADI I401 Zn41 I301 Zn31 SADI Zn41 N301 Zn31 N301 SADI 0.04 I402 I401 I302 I301 SADI 0.04 I402 N301 I302 N301 SADI 0.04 I401 N301 I301 N301 SADI I405 Zn43 I305 Zn33 SADI I406 Zn43 I306 Zn33 SADI Zn43 N307 Zn33 N307 SADI Zn43 N306 Zn33 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 I406 N307 I306 N307 SADI 0.04 I406 N306 I306 N306 SADI I307 Zn34 I407 Zn44 SADI I308 Zn34 I408 Zn44 SADI Zn34 N313 Zn44 N313 SADI Zn34 N312 Zn44 N312 SADI 0.04 I307 I308 I407 I408 SADI 0.04 I307 N313 I407 N313 SADI 0.04 I307 N312 I407 N312 SADI 0.04 I308 N313 I408 N313 SADI 0.04 I308 N312 I408 N312 SADI I306 Zn33 I506 Zn53 SADI I505 Zn53 I305 Zn33 SADI 0.04 I303 I304 I403 I404 SADI 0.04 I303 N305 I403 N305 SADI 0.04 I304 N305 I404 N305 SADI I511 Zn56 I411 Zn46 SADI I512 Zn56 I412 Zn46 EADP Zn41 Zn31 SADI I508 Zn54 I308 Zn34 SADI I507 Zn54 I407 Zn44 SADI I509 Zn55 I309 Zn35 SADI I310 Zn35 I510 Zn55 SADI N307 C423 N307 C323 SADI C321 C422 C321 C322 SADI C422 C423 C322 C323 SADI 0.04 N307 C422 N307 C322 SADI 0.04 C321 C423 C321 C323 EADP C423 C323 C322 C422 SADI Zn55 N317 Zn35 N317 SUMP 1 0.00001 1 3 1 4 1 5 L.S. 10 0 0 PLAN 129 SIZE 0.08 0.15 0.23 TEMP -173(2) CONF FREE Zn52 C311 BIND Zn55 N317 BOND $H list 4 MORE -1 fmap 2 53 acta OMIT -2 1 5 OMIT 2 3 1 OMIT 8 3 11 REM REM REM WGHT 0.138100 193.474304 FVAR 0.06936 0.34983 0.42546 0.53349 0.04105 0.33707 PART 1 I312 3 0.410235 0.993108 0.646186 10.54169 0.12724 0.04536 = 0.11053 -0.00818 -0.01025 -0.00322 I402 3 0.129476 0.396076 -0.231587 21.00000 0.15120 0.06775 = 0.10792 0.02254 0.01328 0.01786 I409 3 0.141220 0.901382 0.274595 31.00000 0.07561 0.07445 = 0.09946 0.02649 -0.01790 -0.00836 I401 3 0.063398 0.488248 -0.136999 21.00000 0.30056 0.03569 = 0.19139 -0.00923 -0.13911 0.01380 I405 3 0.391755 0.490021 0.138238 10.29363 0.23492 0.04857 = 0.09796 -0.02130 -0.05971 0.02855 I307 3 0.296399 0.019812 0.489055 10.45395 0.12302 0.02650 = 0.12978 0.01580 0.05168 0.01728 I410 3 0.066414 0.996783 0.364623 31.00000 0.10412 0.02734 = 0.12399 -0.01416 -0.03435 0.00190 I311 3 0.514222 0.834405 0.602705 10.54169 0.09912 0.12916 = 0.08477 -0.00559 0.01203 -0.03310 I308 3 0.197690 0.095614 0.382890 10.45395 0.09281 0.03863 = 0.10927 -0.01150 0.01361 -0.00545 I303 3 0.329616 -0.459143 0.005276 10.45097 0.37519 0.05948 = 0.16322 0.06632 0.12942 0.09823 I304 3 0.223568 -0.460805 -0.100161 10.45097 0.09389 0.02567 = 0.14069 0.00632 0.02218 -0.00552 I406 3 0.502178 0.352484 0.099774 10.29363 0.20584 0.18490 = 0.06232 -0.01767 0.01104 -0.14415 ZN41 6 0.097040 0.369930 -0.172626 21.00000 0.06997 0.02933 = 0.11363 0.01212 -0.04108 -0.02132 ZN45 6 0.103252 0.874878 0.330527 31.00000 0.05971 0.06106 = 0.08687 0.01912 -0.04682 -0.01456 ZN36 6 0.444040 0.850088 0.628657 10.54169 0.10011 0.05112 = 0.06002 0.00735 -0.00687 -0.01370 ZN43 6 0.429506 0.349799 0.122737 10.29363 0.09591 0.05516 = 0.04626 0.00546 0.00053 -0.02570 ZN34 6 0.272432 0.113751 0.426705 10.45395 0.08709 0.02749 = 0.10143 -0.00052 0.01749 0.00406 ZN32 6 0.295715 -0.401003 -0.062867 10.45097 0.13880 0.02324 = 0.10398 0.01070 0.04362 0.00768 PART 0 N304 4 0.311090 0.057592 -0.020135 11.00000 0.09754 0.01001 = 0.07229 0.00411 -0.02074 0.00270 N309 4 0.465490 0.023500 0.271408 11.00000 0.09052 0.04876 = 0.05028 0.00624 -0.01562 0.00423 N302 4 0.270709 0.191601 -0.036848 11.00000 0.09124 0.01799 = 0.07830 0.01851 -0.02535 0.00013 N321 4 0.481067 0.518125 0.775567 11.00000 0.09358 0.02705 = 0.07763 0.00475 -0.01254 0.00546 N311 4 0.544107 -0.260100 0.314850 11.00000 0.09040 0.04133 = 0.07849 0.00604 -0.01914 0.00396 N316 4 0.275148 0.701430 0.476365 11.00000 0.10245 0.03353 = 0.07759 0.01817 -0.02375 -0.00603 N320 4 0.425366 0.601928 0.795928 11.00000 0.09471 0.05334 = 0.07723 -0.00817 -0.00698 0.00581 N303 4 0.250677 0.061349 -0.074114 11.00000 0.09789 0.02014 = 0.06929 0.00657 -0.02261 -0.01034 N301 4 0.139741 0.286664 -0.134782 11.00000 0.09644 0.03430 = 0.09426 0.00975 -0.04919 -0.01489 C325 1 0.461142 -0.032946 0.300748 11.00000 0.08465 0.02941 = 0.06169 0.00355 -0.00718 0.00504 N315 4 0.252595 0.573828 0.436545 11.00000 0.10933 0.02223 = 0.08577 0.01275 -0.02419 -0.00128 N314 4 0.311254 0.562097 0.491876 11.00000 0.09698 0.02328 = 0.09468 0.01267 -0.02947 -0.00490 N308 4 0.409925 0.107606 0.290872 11.00000 0.11859 0.05561 = 0.06741 0.00777 0.00301 0.02649 C361 1 0.475633 0.458644 0.804565 11.00000 0.07975 0.04135 = 0.06863 0.00161 -0.01179 0.00494 N305 4 0.288803 -0.261442 -0.059807 11.00000 0.14874 0.02857 = 0.09782 0.00436 0.02210 0.00463 N310 4 0.434568 -0.024749 0.324724 11.00000 0.09180 0.05227 = 0.06378 0.00587 -0.00651 0.00797 N307 4 0.437668 0.265845 0.170099 11.00000 0.12336 0.05913 = 0.05286 0.01669 -0.02594 -0.01628 N319 4 0.453740 0.766595 0.676637 11.00000 0.10558 0.06670 = 0.06785 0.02211 0.00456 0.00517 N323 4 0.555755 0.227904 0.818412 11.00000 0.11576 0.04353 = 0.08016 0.01528 -0.02124 0.00545 N317 4 0.146337 0.804433 0.373120 11.00000 0.10743 0.03794 = 0.09819 0.00873 -0.04737 -0.01152 N322 4 0.449914 0.467172 0.829536 11.00000 0.09346 0.05079 = 0.08657 -0.00413 -0.00273 0.00181 C306 1 0.247309 0.148842 -0.066421 11.00000 0.06795 0.02498 = 0.06987 0.01178 -0.02117 0.00127 N306 4 0.388374 0.281513 0.078516 11.00000 0.12924 0.03314 = 0.08238 0.01890 -0.05160 -0.01168 C324 1 0.438039 0.092361 0.267704 11.00000 0.09781 0.04780 = 0.05176 0.01536 -0.01168 0.00968 C327 1 0.488941 -0.115623 0.304556 11.00000 0.08137 0.04752 = 0.05665 0.01225 -0.01751 0.00267 N313 4 0.279187 0.248650 0.441941 11.00000 0.12427 0.03634 = 0.11905 0.00370 0.01470 0.00160 C360 1 0.453505 0.586720 0.771983 11.00000 0.09371 0.03554 = 0.05937 -0.00514 -0.01521 -0.00577 C357 1 0.454952 0.652301 0.740579 11.00000 0.10118 0.03019 = 0.07515 -0.00467 -0.00110 -0.00192 N318 4 0.397309 0.781378 0.587790 11.00000 0.10826 0.04437 = 0.09085 0.01573 -0.03519 -0.01205 N324 4 0.336952 0.579967 0.902902 11.00000 0.17470 0.04652 = 0.08655 -0.00834 0.04302 -0.01927 C308 1 0.304084 0.144703 -0.014292 11.00000 0.08928 0.04046 = 0.06529 0.00570 -0.01172 -0.00438 C309 1 0.286309 -0.078784 -0.053974 11.00000 0.10969 0.02149 = 0.07118 0.00567 -0.00202 -0.00002 C316 1 0.333380 0.192003 0.017565 11.00000 0.09521 0.02789 = 0.06716 0.01400 -0.02562 -0.00848 C303 1 0.209239 0.197135 -0.090306 11.00000 0.09059 0.02648 = 0.08641 0.02582 -0.03145 -0.00703 C321 1 0.436865 0.154585 0.234357 11.00000 0.11010 0.03601 = 0.06931 0.01021 -0.00680 0.01401 C307 1 0.281790 0.020361 -0.049576 11.00000 0.09012 0.02728 = 0.07409 0.00079 -0.02222 -0.00774 C365 1 0.555608 0.282826 0.788002 11.00000 0.11571 0.04556 = 0.09806 -0.00558 -0.01904 0.00514 AFIX 43 H365 2 0.574184 0.270419 0.770087 11.00000 -1.20000 AFIX 0 C363 1 0.503327 0.376783 0.808566 11.00000 0.09166 0.03761 = 0.06987 0.00907 -0.00524 0.00253 C344 1 0.306468 0.650457 0.497669 11.00000 0.08200 0.05275 = 0.06860 0.01818 -0.00907 -0.00279 C352 1 0.336417 0.695931 0.529427 11.00000 0.10644 0.02972 = 0.07889 0.02143 -0.02372 -0.00751 C329 1 0.539491 -0.209217 0.282087 11.00000 0.07103 0.05443 = 0.08888 -0.01926 -0.01036 -0.00857 AFIX 43 H329 2 0.555455 -0.222466 0.262142 11.00000 -1.20000 AFIX 0 C304 1 0.201782 0.284661 -0.081840 11.00000 0.08829 0.04120 = 0.09236 0.01473 -0.03308 -0.00555 AFIX 43 H304 2 0.220293 0.314641 -0.060527 11.00000 -1.20000 AFIX 0 C364 1 0.529286 0.357354 0.781650 11.00000 0.12272 0.05999 = 0.06988 0.02075 -0.02387 0.01038 AFIX 43 H364 2 0.528999 0.394596 0.759229 11.00000 -1.20000 AFIX 0 C343 1 0.250171 0.662052 0.445269 11.00000 0.09540 0.02828 = 0.07897 0.01607 -0.00892 -0.00869 C349 1 0.207245 0.800810 0.427501 11.00000 0.09676 0.03975 = 0.08479 -0.00237 -0.02815 0.00183 AFIX 43 H349 2 0.225947 0.831518 0.448449 11.00000 -1.20000 AFIX 0 C356 1 0.482220 0.642524 0.715860 11.00000 0.12832 0.05994 = 0.06995 0.01755 0.00723 0.01968 AFIX 43 H356 2 0.503081 0.595845 0.720221 11.00000 -1.20000 AFIX 0 C312 1 0.311353 -0.218997 -0.028839 11.00000 0.17876 0.03794 = 0.09076 0.01186 0.01354 0.02245 AFIX 43 H312 2 0.327690 -0.253231 -0.007688 11.00000 -1.20000 AFIX 0 N312 4 0.321116 0.094408 0.395907 11.00000 0.17628 0.03903 = 0.10233 -0.00410 0.03914 0.01915 C339 1 0.283557 0.431416 0.455143 11.00000 0.10643 0.04098 = 0.07856 0.00370 -0.00361 -0.00182 C314 1 0.353726 0.319905 0.057300 11.00000 0.12808 0.03133 = 0.07133 -0.00299 -0.02750 -0.01395 AFIX 43 H314 2 0.347962 0.379821 0.063589 11.00000 -1.20000 AFIX 0 C345 1 0.213604 0.712042 0.421097 11.00000 0.09972 0.03233 = 0.07631 0.01374 -0.02920 0.00156 C302 1 0.181773 0.156173 -0.121746 11.00000 0.10831 0.02972 = 0.10693 0.00206 -0.03978 0.00198 AFIX 43 H302 2 0.186321 0.095880 -0.128360 11.00000 -1.20000 AFIX 0 C326 1 0.409047 0.046694 0.318129 11.00000 0.11864 0.06187 = 0.05915 0.00394 -0.01135 0.01161 C328 1 0.511701 -0.138346 0.277659 11.00000 0.09424 0.05895 = 0.06839 0.00203 -0.01981 0.00434 AFIX 43 H328 2 0.508519 -0.103585 0.254122 11.00000 -1.20000 AFIX 0 C318 1 0.395969 0.197146 0.069636 11.00000 0.14650 0.02889 = 0.11504 0.00738 -0.07736 -0.00516 AFIX 43 H318 2 0.420902 0.168891 0.084961 11.00000 -1.20000 AFIX 0 C342 1 0.282535 0.529008 0.461663 11.00000 0.10599 0.03144 = 0.08695 0.00967 -0.00530 -0.00182 C311 1 0.266238 -0.215357 -0.087837 11.00000 0.12690 0.04699 = 0.07999 -0.00637 0.00243 -0.01971 AFIX 43 H311 2 0.250941 -0.245098 -0.110911 11.00000 -1.20000 AFIX 0 C353 1 0.332935 0.785048 0.537813 11.00000 0.10930 0.04784 = 0.09465 0.00039 -0.02397 0.01352 AFIX 43 H353 2 0.309019 0.818671 0.523836 11.00000 -1.20000 AFIX 0 C320 1 0.470192 0.159488 0.215723 11.00000 0.11194 0.05927 = 0.11094 0.03592 0.01075 0.00822 AFIX 43 H320 2 0.495300 0.124568 0.225551 11.00000 -1.20000 AFIX 0 C334 1 0.377408 0.062688 0.345520 11.00000 0.11472 0.05579 = 0.09828 0.00437 0.01784 0.02427 C313 1 0.312447 -0.129159 -0.025601 11.00000 0.13522 0.03163 = 0.08034 -0.00141 0.00266 0.00931 AFIX 43 H313 2 0.331208 -0.101276 -0.003808 11.00000 -1.20000 AFIX 0 C354 1 0.363590 0.825163 0.566024 11.00000 0.11413 0.04013 = 0.10615 0.01114 -0.03021 0.01015 AFIX 43 H354 2 0.360944 0.887261 0.570498 11.00000 -1.20000 AFIX 0 C351 1 0.372810 0.649146 0.552866 11.00000 0.11326 0.03500 = 0.13989 0.03440 -0.06055 0.00429 AFIX 43 H351 2 0.377093 0.587479 0.548595 11.00000 -1.20000 AFIX 0 C355 1 0.480413 0.701761 0.682714 11.00000 0.12624 0.07034 = 0.07187 0.00655 -0.00427 0.02541 AFIX 43 H355 2 0.499505 0.692374 0.664968 11.00000 -1.20000 AFIX 0 C331 1 0.491466 -0.169953 0.335890 11.00000 0.09954 0.06456 = 0.11549 0.04560 0.01419 0.02422 AFIX 43 H331 2 0.474226 -0.159328 0.355109 11.00000 -1.20000 AFIX 0 C337 1 0.258418 0.303721 0.415655 11.00000 0.15983 0.04542 = 0.10133 0.00147 0.01249 -0.00711 AFIX 43 H337 2 0.242366 0.281090 0.391193 11.00000 -1.20000 AFIX 0 C310 1 0.263358 -0.124130 -0.085717 11.00000 0.10196 0.03950 = 0.09463 0.00369 -0.00579 -0.00719 AFIX 43 H310 2 0.245148 -0.092380 -0.106636 11.00000 -1.20000 AFIX 0 C358 1 0.429540 0.725398 0.735339 11.00000 0.12979 0.09238 = 0.15880 0.06780 0.06207 0.04637 AFIX 43 H358 2 0.411771 0.739164 0.753794 11.00000 -1.20000 AFIX 0 C317 1 0.370518 0.148147 0.040070 11.00000 0.12505 0.03969 = 0.13078 0.00076 -0.05955 0.00513 AFIX 43 H317 2 0.377310 0.088133 0.034885 11.00000 -1.20000 AFIX 0 C305 1 0.166490 0.328499 -0.105184 11.00000 0.09148 0.03648 = 0.13293 -0.00121 -0.04017 -0.00061 AFIX 43 H305 2 0.161354 0.389343 -0.099943 11.00000 -1.20000 AFIX 0 C315 1 0.325077 0.279557 0.026534 11.00000 0.12023 0.04345 = 0.06489 0.00391 -0.02873 0.00034 AFIX 43 H315 2 0.300569 0.310677 0.012043 11.00000 -1.20000 AFIX 0 C346 1 0.186881 0.670332 0.389053 11.00000 0.15928 0.01966 = 0.14035 -0.00246 -0.07662 -0.00114 AFIX 43 H346 2 0.192079 0.610765 0.381827 11.00000 -1.20000 AFIX 0 C330 1 0.519699 -0.242027 0.339794 11.00000 0.10882 0.07823 = 0.08897 0.02690 0.00124 0.00856 AFIX 43 H330 2 0.521154 -0.280243 0.362083 11.00000 -1.20000 AFIX 0 C338 1 0.259129 0.393645 0.422392 11.00000 0.14281 0.02562 = 0.10414 -0.00689 -0.01436 -0.00949 AFIX 43 H338 2 0.241698 0.431135 0.403217 11.00000 -1.20000 AFIX 0 C341 1 0.304704 0.279388 0.473346 11.00000 0.13861 0.04640 = 0.12633 0.01574 0.01431 0.02096 AFIX 43 H341 2 0.321310 0.238922 0.491672 11.00000 -1.20000 AFIX 0 C359 1 0.429405 0.781574 0.702268 11.00000 0.10814 0.06535 = 0.20779 0.06485 0.02557 0.01760 AFIX 43 H359 2 0.410829 0.832169 0.698647 11.00000 -1.20000 AFIX 0 C350 1 0.400262 0.693789 0.580552 11.00000 0.15272 0.02004 = 0.13915 0.02185 -0.09495 -0.01207 AFIX 43 H350 2 0.423597 0.661590 0.596328 11.00000 -1.20000 AFIX 0 C319 1 0.469870 0.214692 0.181752 11.00000 0.11922 0.08865 = 0.11039 0.05099 -0.01017 0.01276 AFIX 43 H319 2 0.493303 0.213099 0.168178 11.00000 -1.20000 AFIX 0 C370 1 0.393528 0.553528 0.851508 11.00000 0.11490 0.03818 = 0.12951 -0.00595 0.03263 -0.00395 C362 1 0.424840 0.539404 0.823543 11.00000 0.11586 0.05593 = 0.06944 -0.00545 0.00203 -0.00815 C301 1 0.148472 0.203250 -0.142819 11.00000 0.10385 0.03587 = 0.14711 0.00006 -0.06191 0.00169 AFIX 43 H301 2 0.130161 0.174899 -0.164755 11.00000 -1.20000 AFIX 0 C369 1 0.358555 0.610923 0.840658 11.00000 0.15179 0.10796 = 0.11747 0.03404 0.05103 0.02775 AFIX 43 H369 2 0.353154 0.642291 0.816114 11.00000 -1.20000 AFIX 0 C336 1 0.355109 0.041926 0.407120 11.00000 0.17693 0.09996 = 0.08013 0.02488 0.06077 0.03145 AFIX 43 H336 2 0.361082 0.017941 0.433266 11.00000 -1.20000 AFIX 0 C348 1 0.173646 0.844962 0.403406 11.00000 0.10227 0.04189 = 0.11550 -0.00744 -0.04590 -0.00013 AFIX 43 H348 2 0.169427 0.906410 0.408211 11.00000 -1.20000 AFIX 0 C335 1 0.382093 0.021411 0.381404 11.00000 0.16587 0.07996 = 0.10267 0.04565 0.03347 0.03989 AFIX 43 H335 2 0.404224 -0.022095 0.388851 11.00000 -1.20000 AFIX 0 C368 1 0.331455 0.619646 0.868588 11.00000 0.16084 0.05801 = 0.15414 0.00851 0.04959 0.02119 AFIX 43 H368 2 0.307023 0.657969 0.861645 11.00000 -1.20000 AFIX 0 O3A 5 0.607916 0.072453 0.232649 10.51152 0.08294 0.07496 = 0.10941 -0.00863 0.02302 -0.01443 C340 1 0.308525 0.373322 0.481167 11.00000 0.13922 0.05551 = 0.09813 0.00816 0.00550 0.00671 AFIX 43 H340 2 0.328049 0.395067 0.504024 11.00000 -1.20000 AFIX 0 C347 1 0.152566 0.719022 0.368236 11.00000 0.14128 0.06523 = 0.13817 -0.00589 -0.09695 0.00179 AFIX 43 H347 2 0.131799 0.688431 0.348846 11.00000 -1.20000 AFIX 0 O2A 5 0.744195 0.026737 0.315176 10.51152 0.13845 0.08205 = 0.06961 0.00504 0.01449 0.04565 C332 1 0.317489 0.136729 0.362401 11.00000 0.14397 0.09618 = 0.15310 0.02408 0.04780 0.05372 AFIX 43 H332 2 0.294537 0.178649 0.355460 11.00000 -1.20000 AFIX 0 C367 1 0.501182 0.317823 0.837599 11.00000 0.13092 0.06780 = 0.16554 0.05304 0.02529 0.01341 AFIX 43 H367 2 0.480878 0.325571 0.854329 11.00000 -1.20000 AFIX 0 C371 1 0.398988 0.511474 0.887293 11.00000 0.18265 0.08419 = 0.11867 0.03823 0.05736 0.02475 AFIX 43 H371 2 0.422062 0.469978 0.894651 11.00000 -1.20000 AFIX 0 C333 1 0.344601 0.124643 0.336618 11.00000 0.14846 0.11579 = 0.10777 0.04769 0.03649 0.06969 AFIX 43 H333 2 0.340901 0.158552 0.312804 11.00000 -1.20000 AFIX 0 C372 1 0.372453 0.527575 0.912227 11.00000 0.15995 0.09842 = 0.08576 -0.00428 0.04830 0.01422 AFIX 43 H372 2 0.378894 0.500794 0.937820 11.00000 -1.20000 AFIX 0 C4A 1 0.679683 0.143108 0.283191 10.51152 0.06555 0.03606 = 0.08833 0.01595 0.00384 0.01109 C366 1 0.530113 0.243239 0.842744 11.00000 0.16182 0.05918 = 0.14689 0.03237 0.01641 0.03208 PART 4 AFIX 43 H366 2 0.530549 0.203977 0.864524 -51.00000 -1.20000 AFIX 0 PART 0 C3A 1 0.675712 0.171689 0.320615 10.51152 0.05832 0.02125 = 0.08027 -0.00200 -0.01813 0.00585 AFIX 43 H3A 2 0.672779 0.129181 0.340399 10.51152 -1.20000 AFIX 0 C7A 1 0.676337 0.045519 0.273206 10.51152 0.09490 0.02197 = 0.08613 0.01414 0.01697 0.00822 C1A 1 0.684179 0.323911 0.301999 10.51152 0.04547 0.03736 = 0.11625 -0.00079 -0.01267 -0.00337 AFIX 43 H1A 2 0.687346 0.385302 0.308831 10.51152 -1.20000 AFIX 0 O1A 5 0.709435 0.235671 0.192853 10.51152 0.06619 0.08234 = 0.10954 0.04662 -0.01247 0.01379 AFIX 83 H1AA 2 0.715899 0.210556 0.172995 10.51152 -1.50000 AFIX 0 C5A 1 0.686039 0.205576 0.254849 10.51152 0.06536 0.05860 = 0.10637 0.02803 0.00784 0.00999 C12A 1 0.639973 0.012379 0.248305 10.51152 0.09815 0.03930 = 0.08584 0.00066 0.04087 -0.01431 C9A 1 0.704304 -0.101706 0.282907 10.51152 0.13551 0.05313 = 0.07639 0.01184 0.03598 0.02132 AFIX 43 H9A 2 0.726554 -0.141361 0.295304 10.51152 -1.20000 AFIX 0 C8A 1 0.708727 -0.011869 0.290740 10.51152 0.12642 0.02388 = 0.08034 0.01600 0.03305 0.01022 C2A 1 0.675995 0.262076 0.329363 10.51152 0.05057 0.05177 = 0.09236 -0.01442 -0.01875 0.01258 AFIX 43 H2A 2 0.670553 0.281471 0.354207 10.51152 -1.20000 AFIX 0 C6A 1 0.687687 0.295367 0.264667 10.51152 0.05514 0.06299 = 0.13305 0.02076 -0.00556 -0.00213 AFIX 43 H6A 2 0.691317 0.338180 0.245226 10.51152 -1.20000 AFIX 0 PART 1 C422 1 0.423688 0.243261 0.234783 61.00000 0.12230 0.09674 = 0.10969 0.06682 -0.00955 0.02991 AFIX 43 H422 2 0.417032 0.269053 0.258073 61.00000 -1.20000 AFIX 0 C423 1 0.420537 0.293304 0.199841 61.00000 0.12230 0.09674 = 0.10969 0.06682 -0.00955 0.02991 AFIX 43 H423 2 0.405580 0.348716 0.197576 61.00000 -1.20000 AFIX 0 PART 0 C14A 1 0.782638 -0.026547 0.329097 10.51152 0.14832 0.12838 = 0.09698 0.02156 0.03058 0.09142 AFIX 131 H14A 2 0.793540 -0.049279 0.306252 10.51152 -1.50000 H14B 2 0.775396 -0.076751 0.344812 10.51152 -1.50000 H14C 2 0.805024 0.010289 0.345661 10.51152 -1.50000 AFIX 0 C11A 1 0.636365 -0.077569 0.241312 10.51152 0.12505 0.06402 = 0.09627 -0.01284 0.05175 -0.02052 AFIX 43 H11A 2 0.610780 -0.100299 0.224656 10.51152 -1.20000 AFIX 0 C10A 1 0.668576 -0.135143 0.257666 10.51152 0.14088 0.04807 = 0.08231 -0.00424 0.05666 0.00534 AFIX 43 H10A 2 0.666265 -0.197036 0.251674 10.51152 -1.20000 AFIX 0 C13A 1 0.688702 0.173279 0.214022 10.51152 0.11112 0.05278 = 0.11496 0.03733 0.01064 -0.00992 AFIX 23 H13A 2 0.704957 0.116322 0.216428 10.51152 -1.20000 H13B 2 0.658990 0.161532 0.198694 10.51152 -1.20000 AFIX 0 PART 2 I412 3 0.419874 0.992389 0.638320 10.43626 0.15978 0.03748 = 0.15425 0.01230 -0.09573 -0.02738 ZN46 6 0.449137 0.840791 0.625631 10.43626 0.12962 0.03943 = 0.12105 0.02475 -0.05938 -0.01689 I411 3 0.516720 0.817039 0.596729 10.43626 0.26705 0.19749 = 0.11693 0.04291 0.01181 -0.09944 I309 3 0.129694 0.900704 0.273631 41.00000 0.15255 0.10896 = 0.16001 0.06691 -0.08390 -0.04130 ZN35 6 0.098130 0.874098 0.333922 41.00000 0.15418 0.01591 = 0.13766 0.00014 -0.02983 0.00341 I310 3 0.061044 0.980545 0.373296 41.00000 0.20094 0.04582 = 0.29854 -0.04621 -0.02464 -0.00587 I301 3 0.061936 0.467955 -0.127580 -21.00000 0.10976 0.03085 = 0.16441 -0.03338 -0.03882 0.00866 ZN31 6 0.087682 0.354710 -0.172356 -21.00000 0.06997 0.02933 = 0.11363 0.01212 -0.04108 -0.02132 I302 3 0.117725 0.394232 -0.232965 -21.00000 0.06443 0.10440 = 0.19376 0.09178 -0.02552 -0.00516 I305 3 0.399234 0.495803 0.133073 10.37749 0.15734 0.03340 = 0.09622 0.01074 -0.06687 -0.01464 ZN33 6 0.431232 0.346169 0.122191 10.37749 0.12379 0.05628 = 0.09629 0.01924 -0.08438 -0.03200 I306 3 0.502882 0.323960 0.098337 10.37749 0.10145 0.12121 = 0.08193 -0.01185 0.00033 -0.06763 I407 3 0.314997 0.031179 0.501659 10.44602 0.57411 0.07502 = 0.23455 0.08300 0.27305 0.12971 ZN44 6 0.283164 0.109876 0.436993 10.44602 0.36035 0.02415 = 0.20173 -0.00830 0.16158 -0.00357 I408 3 0.208168 0.070028 0.397495 10.44602 0.40039 0.08065 = 0.36271 -0.08577 0.22722 -0.11865 PART 3 I505 3 0.408831 0.486616 0.137581 10.32888 0.47515 0.03824 = 0.23888 -0.00600 -0.28598 -0.00223 ZN53 6 0.441706 0.344158 0.118282 10.32888 0.23828 0.05724 = 0.05308 0.01993 -0.00950 -0.04973 I506 3 0.514304 0.320895 0.096263 10.32888 0.39122 0.28330 = 0.12797 0.05728 -0.06147 -0.15617 PART 2 I403 3 0.328107 -0.466009 0.007347 10.34484 0.14202 0.05577 = 0.07397 0.03527 0.03983 0.03857 ZN42 6 0.293765 -0.401692 -0.059567 10.34484 0.13880 0.02324 = 0.10398 0.01070 0.04362 0.00768 I404 3 0.218333 -0.449074 -0.094263 10.34484 0.26219 0.06631 = 0.34606 -0.09474 0.20504 -0.08299 PART 3 I512 3 0.451681 0.988939 0.614991 10.02205 10.08000 ZN56 6 0.471149 0.825518 0.618190 10.02205 10.08000 I511 3 0.536592 0.827895 0.584943 10.02205 10.08000 I503 3 0.290639 -0.483153 -0.018181 10.20418 0.23322 0.06765 = 0.13309 0.02350 0.04501 0.03282 I504 3 0.193098 -0.415302 -0.126611 10.20418 0.23166 0.06429 = 0.19579 -0.02501 -0.03695 -0.03704 ZN52 6 0.264815 -0.391080 -0.080311 10.20418 0.14768 0.03234 = 0.11670 -0.00164 -0.02269 0.00510 I508 3 0.204939 0.093725 0.365691 10.10004 10.08000 I507 3 0.291597 0.012953 0.488706 10.10004 10.08000 ZN54 6 0.267212 0.104573 0.425675 10.10004 10.08000 I510 3 0.063188 0.967794 0.389699 51.00000 10.08000 I509 3 0.128697 0.926808 0.289494 51.00000 10.08000 ZN55 6 0.090560 0.865165 0.340824 51.00000 10.08000 PART 0 C15A 1 0.569004 0.039503 0.207121 10.51152 0.08113 0.09032 = 0.22390 -0.04155 0.02049 -0.02379 AFIX 131 H15A 2 0.571110 0.047571 0.179277 10.51152 -1.50000 H15B 2 0.543855 0.072541 0.212292 10.51152 -1.50000 H15C 2 0.565551 -0.024039 0.212412 10.51152 -1.50000 AFIX 0 PART 2 C323 1 0.401148 0.251161 0.182499 -61.00000 0.12230 0.09674 = 0.10969 0.06682 -0.00955 0.02991 AFIX 43 H323 2 0.374772 0.274066 0.167253 -61.00000 -1.20000 AFIX 0 C322 1 0.399822 0.203019 0.217334 -61.00000 0.12230 0.09674 = 0.10969 0.06682 -0.00955 0.02991 AFIX 43 H322 2 0.374788 0.203435 0.228795 -61.00000 -1.20000 AFIX 66 PART -1 C4B 1 0.238583 0.245933 0.256291 10.16811 0.12574 0.22060 = 0.08503 -0.03345 -0.03695 0.01289 C5B 1 0.262141 0.257123 0.226552 10.16811 0.10789 0.22896 = 0.07331 -0.03925 -0.05045 0.01277 C6B 1 0.280374 0.183586 0.211534 10.16811 0.09774 0.23563 = 0.07962 -0.02798 -0.05416 0.02779 AFIX 43 H6B 2 0.296474 0.191234 0.191209 10.16811 -1.20000 AFIX 65 C1B 1 0.275049 0.098858 0.226254 10.16811 0.09961 0.23457 = 0.09596 -0.02449 -0.04533 0.03318 AFIX 43 H1B 2 0.287511 0.048599 0.215989 10.16811 -1.20000 AFIX 65 C2B 1 0.251491 0.087667 0.255993 10.16811 0.10423 0.22535 = 0.09488 -0.02666 -0.04485 0.02974 AFIX 43 H2B 2 0.247852 0.029759 0.266053 10.16811 -1.20000 AFIX 65 C3B 1 0.233258 0.161203 0.271012 10.16811 0.10769 0.21787 = 0.09103 -0.03299 -0.04378 0.01810 AFIX 43 H3B 2 0.217158 0.153555 0.291337 10.16811 -1.20000 AFIX 66 C7B 1 0.222335 0.326247 0.274762 10.16811 0.16821 0.20742 = 0.09713 -0.01656 0.00860 0.00727 C12B 1 0.249437 0.369882 0.306008 10.16811 0.16892 0.19061 = 0.07323 -0.00680 0.03016 -0.00670 C11B 1 0.238630 0.454504 0.317378 10.16811 0.17786 0.19340 = 0.08682 -0.00513 0.04175 -0.00261 AFIX 43 H11B 2 0.257153 0.484327 0.338733 10.16811 -1.20000 AFIX 65 C10B 1 0.200721 0.495491 0.297501 10.16811 0.17499 0.18791 = 0.09223 -0.00735 0.04127 -0.00440 AFIX 43 H10B 2 0.193335 0.553326 0.305271 10.16811 -1.20000 AFIX 65 C9B 1 0.173618 0.451856 0.266254 10.16811 0.17535 0.18294 = 0.10150 -0.00983 0.03844 -0.00525 AFIX 43 H9B 2 0.147709 0.479869 0.252670 10.16811 -1.20000 AFIX 65 C8B 1 0.184425 0.367235 0.254885 10.16811 0.16649 0.18538 = 0.10705 -0.00831 0.01947 0.00616 AFIX 0 O3B 5 0.285707 0.323581 0.323538 10.16811 0.16130 0.17774 = 0.04906 -0.00008 0.03280 -0.01979 O2B 5 0.158607 0.323207 0.223865 10.16811 0.17150 0.16161 = 0.11987 -0.00364 0.00264 0.01810 O1B 5 0.298202 0.353834 0.186813 10.16811 0.12184 0.28500 = 0.07165 -0.02937 -0.04220 0.00386 AFIX 83 H1BA 2 0.298217 0.305641 0.174346 10.16811 -1.50000 AFIX 0 C13B 1 0.266322 0.349882 0.210770 10.16811 0.11912 0.23413 = 0.06959 -0.03413 -0.04426 0.01143 AFIX 23 H13C 2 0.237919 0.368934 0.194792 10.16811 -1.20000 H13D 2 0.274358 0.391770 0.233356 10.16811 -1.20000 AFIX 0 C15B 1 0.322791 0.372691 0.343867 10.16811 0.17927 0.20221 = 0.03684 0.03152 0.02844 -0.05093 AFIX 131 H15D 2 0.326173 0.364162 0.372616 10.16811 -1.50000 H15E 2 0.318668 0.436237 0.337517 10.16811 -1.50000 H15F 2 0.348872 0.351235 0.335361 10.16811 -1.50000 AFIX 0 C14B 1 0.147964 0.367127 0.186080 10.16811 0.21769 0.17224 = 0.12647 0.00429 -0.01443 -0.00964 AFIX 131 H14D 2 0.148372 0.431861 0.190105 10.16811 -1.50000 H14E 2 0.118939 0.348609 0.172158 10.16811 -1.50000 H14F 2 0.169301 0.350950 0.170134 10.16811 -1.50000 AFIX 0 HKLF 4 REM 2022ncs7007a_rc2_a.res in P2/n REM R1 = 0.1135 for 18549 Fo > 4sig(Fo) and 0.1477 for all 28916 data REM 1563 parameters refined using 494 restraints END WGHT 0.1381 193.4435 REM Highest difference peak 1.168, deepest hole -0.828, 1-sigma level 0.219 Q1 1 0.3616 0.2782 0.9207 11.00000 0.05 1.17 Q2 1 0.2775 -0.1296 0.3369 11.00000 0.05 1.07 Q3 1 0.6019 0.1312 0.0975 11.00000 0.05 0.97 Q4 1 0.3806 0.9685 0.6591 11.00000 0.05 0.97 Q5 1 0.4251 0.1832 0.5459 11.00000 0.05 0.96 Q6 1 0.5100 0.3987 0.9626 11.00000 0.05 0.95 Q7 1 0.4983 0.2604 -0.0236 11.00000 0.05 0.92 Q8 1 0.4553 1.0562 0.5213 11.00000 0.05 0.91 Q9 1 0.2778 0.3963 0.8232 11.00000 0.05 0.91 Q10 1 0.1424 0.6007 0.2424 11.00000 0.05 0.90 Q11 1 0.4194 0.2308 0.5365 11.00000 0.05 0.90 Q12 1 0.7398 -0.3317 0.2402 11.00000 0.05 0.89 Q13 1 0.6416 -0.2442 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10 5 14.61 2.63 0 10 -5 16.03 1.41 0 10 -5 13.82 1.36 0 10 6 43.33 3.13 0 10 -6 44.46 1.94 0 10 -6 46.91 1.98 0 10 7 11.48 1.58 0 10 7 9.54 2.65 0 10 -7 7.13 1.31 0 10 -7 9.17 1.37 0 10 8 62.75 2.45 0 10 8 62.91 3.59 0 10 -8 61.76 2.27 0 10 -8 57.01 2.29 0 10 9 10.44 1.62 0 10 9 11.28 2.81 0 10 -9 10.02 1.38 0 10 -9 9.21 1.37 0 10 10 305.05 9.08 0 10 10 320.75 10.15 0 10 -10 296.66 9.03 0 10 -10 315.97 9.06 0 10 11 4.85 1.68 0 10 -11 0.45 1.38 0 10 -11 3.28 1.40 0 10 12 87.42 3.06 0 10 12 86.36 3.18 0 10 -12 86.76 3.05 0 10 -12 94.29 3.02 0 -10 -12 87.47 3.00 0 10 13 1.85 1.68 0 10 13 4.65 1.48 0 10 -13 2.45 1.36 0 10 -13 0.51 1.36 0 10 -13 3.01 1.33 0 -10 -13 5.32 1.38 0 10 -14 219.27 6.82 0 10 14 239.02 6.93 0 10 -14 239.25 6.85 0 10 -14 239.99 6.82 0 -10 -14 237.69 6.80 0 10 -15 10.53 1.44 0 10 15 8.20 1.47 0 10 15 8.84 1.75 0 10 -15 4.24 1.39 0 10 -15 8.51 1.40 0 -10 -15 10.33 1.49 0 10 -16 7.42 1.39 0 10 16 8.82 1.73 0 10 16 5.46 1.38 0 10 -16 7.34 1.35 0 -10 -16 10.06 1.48 0 10 17 37.54 2.10 0 -10 -17 39.37 1.93 0 10 -17 33.83 1.78 0 10 18 78.58 2.82 0 -10 -18 73.12 2.69 0 10 19 1.11 1.76 0 10 19 2.10 1.29 0 -10 -19 2.78 1.69 0 10 20 28.74 1.61 0 -10 -20 32.96 2.01 0 10 21 1.72 1.14 0 10 21 0.62 1.63 0 10 22 13.60 1.21 0 10 22 19.54 1.74 0 -10 -23 4.01 1.02 0 10 23 0.95 1.55 0 10 23 -0.13 1.03 0 -10 -24 25.70 1.22 0 10 24 20.34 1.63 0 -10 -25 2.10 0.94 0 10 25 2.53 1.37 0 -10 -26 4.68 0.95 0 10 26 5.34 1.35 0 -10 -27 3.25 0.86 0 10 27 0.43 1.25 0 -10 -28 3.26 0.82 0 10 28 1.13 1.19 0 -10 -28 -0.36 1.73 0 -10 -29 3.45 0.77 0 10 29 1.81 1.12 0 -10 -29 4.51 1.73 0 -10 -30 0.65 0.69 0 10 30 0.17 1.06 0 -10 -30 1.80 1.64 0 -10 -31 1.07 0.64 0 10 31 1.11 1.01 0 -10 -31 -0.48 1.59 0 -10 -32 2.47 0.59 0 10 32 3.69 0.93 0 -10 -32 3.55 1.52 0 10 33 1.65 0.84 0 -10 -33 0.27 1.44 0 11 0 190.35 5.89 0 11 0 200.24 5.89 0 11 1 88.01 3.05 0 11 -1 93.32 3.06 0 11 1 92.13 3.02 0 11 2 1.13 1.16 0 11 -2 1.56 1.26 0 11 -3 26.41 1.57 0 11 -4 46.97 1.99 0 11 -4 45.49 2.03 0 11 -5 83.84 2.95 0 11 -5 87.39 2.96 0 11 6 9.33 1.67 0 11 -6 6.66 1.42 0 11 -6 6.81 1.42 0 11 -7 173.21 5.18 0 11 -7 163.45 5.09 0 11 -7 178.56 5.11 0 11 8 93.91 3.57 0 11 -8 101.34 3.45 0 11 -9 38.72 1.94 0 11 -9 33.53 1.91 0 11 10 25.08 1.96 0 11 -10 20.74 1.64 0 11 -10 25.00 1.68 0 11 -11 10.53 1.51 0 -11 -11 13.02 1.51 0 11 -11 7.97 1.49 0 11 12 0.62 1.80 0 11 -12 1.56 1.48 0 11 -12 0.74 1.40 0 11 -12 0.78 1.39 0 -11 -12 1.44 1.40 0 11 13 14.43 1.88 0 11 -13 12.80 1.59 0 -11 -13 14.07 1.48 0 11 -13 13.53 1.49 0 11 -13 12.70 1.47 0 11 14 6.07 1.87 0 -11 -14 4.54 1.49 0 11 -14 1.80 1.43 0 11 15 125.46 4.28 0 11 -15 135.01 4.12 0 11 -15 125.55 4.09 0 -11 -15 133.08 4.07 0 11 16 6.00 1.88 0 11 -16 1.52 1.45 0 11 -16 -1.05 1.52 0 11 -16 2.57 1.44 0 -11 -16 4.34 1.56 0 11 17 27.83 2.05 0 -11 -17 26.52 1.79 0 11 -17 28.26 1.72 0 11 18 3.00 1.76 0 -11 -18 2.62 1.55 0 11 19 18.96 1.89 0 -11 -19 9.76 1.74 0 11 20 0.47 1.68 0 -11 -20 2.74 1.64 0 11 21 20.87 1.75 0 -11 -21 18.33 1.76 0 11 22 0.94 1.51 0 -11 -22 0.15 1.60 0 11 23 1.61 1.45 0 11 24 2.26 1.37 0 -11 -25 0.06 0.83 0 11 25 1.11 1.26 0 -11 -26 0.55 0.78 0 11 26 0.14 1.20 0 -11 -27 7.59 0.81 0 11 27 3.78 1.17 0 -11 -28 2.72 0.72 0 11 28 0.42 1.08 0 -11 -29 7.70 0.73 0 11 29 6.36 1.04 0 -11 -30 2.50 0.62 0 11 30 3.48 0.94 0 -11 -30 2.41 1.50 0 -11 -31 0.93 0.55 0 11 31 1.19 0.84 0 -11 -31 1.82 1.42 0 -11 -32 1.06 0.49 0 11 32 -0.56 0.75 0 -11 -32 0.78 1.32 0 12 0 22.54 1.43 0 12 -1 2.44 1.24 0 12 1 1.39 1.19 0 12 -2 37.41 1.77 0 12 2 35.85 1.69 0 -12 -3 2.20 0.92 0 12 -3 4.09 1.39 0 12 -4 188.44 5.88 0 12 -4 201.63 5.96 0 12 -5 2.80 1.39 0 12 -5 1.62 1.52 0 12 -6 8.58 1.71 0 12 -6 7.93 1.42 0 12 -6 7.10 1.52 0 12 -7 19.35 1.81 0 12 -7 14.63 1.65 0 12 -7 16.77 1.54 0 12 -8 86.98 3.35 0 12 8 84.81 3.41 0 12 9 34.09 2.14 0 12 -9 27.13 1.77 0 12 -9 24.34 1.85 0 -12 -9 31.04 1.75 0 -12 -10 110.88 3.61 0 12 -10 101.41 3.68 0 12 -11 15.87 1.82 0 12 11 18.38 2.12 0 -12 -11 12.85 1.64 0 12 12 220.08 7.18 0 12 -12 211.95 7.09 0 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0 13 -2 9.85 1.45 0 13 -3 58.04 2.25 0 -13 -4 14.04 1.05 0 13 -4 15.70 1.48 0 13 -5 5.10 1.67 0 13 -5 2.30 1.39 0 -13 -6 1.36 0.95 0 13 -6 4.38 1.65 0 13 -6 6.32 1.46 0 -13 -7 44.62 1.78 0 13 -7 48.66 2.29 0 13 -7 47.64 2.12 0 -13 -8 70.37 2.34 0 13 -8 72.54 2.82 0 -13 -8 70.09 2.57 0 13 -8 69.04 2.62 0 -13 -9 6.46 0.96 0 13 -9 5.27 1.73 0 13 -9 7.36 1.43 0 -13 -10 3.17 0.90 0 13 -10 4.23 1.68 0 13 10 0.09 1.79 0 13 -10 4.80 1.36 0 -13 -10 4.65 1.36 0 -13 -11 12.72 1.03 0 13 11 20.19 1.95 0 13 -11 5.05 1.76 0 13 -11 1.50 1.39 0 -13 -11 11.16 1.43 0 -13 -12 1.48 0.90 0 13 12 -0.44 1.88 0 13 -12 2.65 1.74 0 -13 -12 3.82 1.41 0 13 -12 2.48 1.41 0 -13 -13 11.48 0.98 0 13 13 10.89 1.97 0 13 -13 7.54 1.77 0 -13 -13 11.43 1.46 0 13 -13 9.44 1.43 0 -13 -14 0.17 0.86 0 13 14 -0.44 1.91 0 -13 -14 1.46 1.41 0 -13 -15 6.26 0.90 0 13 15 4.32 1.93 0 -13 -15 5.47 1.43 0 -13 -16 2.44 0.87 0 -13 -16 1.22 1.45 0 -13 -17 25.88 1.22 0 -13 -17 28.69 1.72 0 -13 -18 5.38 0.86 0 -13 -18 3.52 1.48 0 -13 -19 24.20 1.12 0 13 19 20.13 1.88 0 -13 -19 23.21 1.67 0 -13 -20 9.87 0.85 0 -13 -20 9.74 1.51 0 -13 -21 36.79 1.35 0 -13 -21 39.56 1.88 0 -13 -22 2.52 0.68 0 13 22 0.58 1.32 0 -13 -23 0.76 0.63 0 13 23 1.60 1.18 0 -13 -23 0.57 1.35 0 -13 -24 0.25 0.59 0 13 24 1.19 1.06 0 -13 -24 1.38 1.32 0 13 25 1.79 0.96 0 -13 -25 2.83 1.28 0 13 26 -0.59 0.86 0 -13 -26 1.03 1.24 0 -13 -28 -0.16 0.48 0 14 0 9.28 1.17 0 14 -1 10.30 1.48 0 14 -1 9.41 1.24 0 14 -2 25.36 1.73 0 14 -2 24.86 1.48 0 14 -3 15.72 1.67 0 14 -3 25.35 1.51 0 14 -4 68.89 2.48 0 14 -4 65.43 2.33 0 14 -5 26.71 1.87 0 14 -5 21.24 1.64 0 -14 -6 61.68 2.04 0 14 -6 58.46 2.45 0 -14 -6 60.24 2.26 0 14 -6 63.24 2.31 0 -14 -7 1.91 0.85 0 14 -7 1.69 1.54 0 14 -7 3.45 1.61 0 14 -7 1.26 1.27 0 -14 -8 11.60 0.94 0 14 -8 10.75 1.62 0 14 -8 9.83 1.72 0 -14 -8 11.66 1.35 0 14 -8 12.68 1.38 0 -14 -9 6.72 0.92 0 14 -9 5.31 1.76 0 14 -9 7.57 1.62 0 -14 -9 8.32 1.38 0 14 -9 6.20 1.37 0 14 -10 82.93 3.17 0 14 -10 75.13 3.32 0 -14 -10 86.03 3.02 0 14 -10 83.94 3.06 0 -14 -11 6.02 0.92 0 14 -11 7.70 1.80 0 -14 -11 8.87 1.42 0 -14 -12 35.47 1.42 0 14 -12 34.35 2.13 0 -14 -12 37.71 1.79 0 -14 -13 6.72 0.89 0 -14 -13 7.58 1.40 0 14 -13 4.44 1.67 0 -14 -14 14.44 0.94 0 -14 -14 11.62 1.45 0 -14 -15 2.17 0.79 0 -14 -15 1.41 1.36 0 -14 -16 26.61 1.11 0 -14 -16 18.43 1.58 0 -14 -17 1.22 0.77 0 -14 -17 1.55 1.38 0 -14 -18 72.29 2.25 0 14 18 68.04 2.36 0 -14 -18 71.21 2.56 0 14 19 3.48 0.98 0 -14 -19 4.29 1.38 0 -14 -20 7.30 0.70 0 -14 -20 6.55 1.35 0 -14 -21 2.02 0.61 0 -14 -21 2.13 1.27 0 -14 -22 2.40 0.56 0 -14 -22 1.96 1.22 0 -14 -23 1.43 0.53 0 -14 -23 1.46 1.20 0 -14 -24 3.82 0.51 0 -14 -24 2.18 1.17 0 -14 -25 0.94 0.46 0 -14 -25 0.41 1.12 0 15 0 47.00 1.99 0 15 -1 31.99 1.52 0 15 1 24.82 1.48 0 15 2 10.88 1.34 0 15 -2 10.49 1.40 0 -15 -2 9.84 1.20 0 15 -3 11.36 1.40 0 15 3 10.07 1.26 0 -15 -3 14.09 1.20 0 15 -4 8.60 1.64 0 15 -4 9.83 1.41 0 -15 -4 11.17 1.20 0 15 -5 9.40 1.64 0 -15 -5 7.20 1.19 0 15 -6 4.42 1.64 0 15 -6 2.32 1.40 0 -15 -6 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0 -21 49.01 2.84 1 0 -21 47.23 1.62 1 0 -20 -0.23 2.12 1 0 -19 80.67 3.44 1 0 -18 -0.25 1.68 1 0 -17 18.16 2.16 1 0 -17 15.78 1.65 1 0 -16 0.13 1.77 1 0 -16 0.91 1.30 1 0 -15 7.05 1.68 1 0 -15 6.69 1.25 1 0 -14 0.35 1.12 1 0 -14 0.50 1.54 1 0 -13 0.31 1.49 1 0 -13 0.13 1.07 -1 0 12 1.18 0.97 1 0 -12 1.41 1.10 1 0 -12 1.27 1.54 -1 0 11 151.60 4.47 1 0 -11 146.33 4.75 1 0 -11 143.65 4.57 1 0 -10 1.02 1.02 -1 0 10 0.85 0.89 1 0 -10 1.18 1.46 1 0 -9 11.09 1.03 -1 0 9 10.76 0.90 1 0 -9 11.89 1.46 -1 0 8 0.05 0.72 1 0 -8 0.32 0.81 1 0 -8 0.26 1.24 1 0 -7 64.92 2.06 -1 0 7 61.69 1.99 1 0 -7 62.19 2.28 1 0 -6 0.65 0.64 -1 0 6 2.00 0.61 1 0 -5 0.51 0.51 -1 0 5 0.21 0.50 1 0 -4 0.28 0.41 1 0 -3 3.18 0.33 1 0 -2 0.18 0.32 -1 0 -2 0.46 0.34 -1 0 -3 51.83 1.62 -1 0 -4 -0.13 0.52 -1 0 -5 109.66 3.30 -1 0 -6 0.51 0.72 -1 0 -7 8.05 0.89 -1 0 -8 0.28 0.95 -1 0 -8 0.29 1.16 -1 0 -9 150.67 4.77 -1 0 -9 162.77 4.86 -1 0 -10 3.78 1.16 -1 0 -10 4.87 1.43 -1 0 -11 141.54 4.44 -1 0 -12 -0.16 1.17 -1 0 -13 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0.49 -36 -3 13 0.92 0.33 -36 3 13 -0.42 0.35 36 3 -12 0.26 0.48 -36 -3 12 1.35 0.33 -36 3 12 0.56 0.35 36 3 -12 1.42 0.97 36 3 -11 0.92 0.48 -36 -3 11 1.24 0.33 -36 3 11 0.71 0.36 36 3 -10 0.35 0.47 -36 -3 10 0.51 0.33 -36 3 10 0.19 0.35 36 3 -10 0.60 0.96 36 3 -9 -0.03 0.46 -36 -3 9 -0.02 0.33 -36 3 9 0.26 0.36 36 3 -9 -0.88 0.96 36 3 -8 0.31 0.44 -36 -3 8 0.37 0.33 -36 3 8 0.75 0.36 36 3 -8 -0.51 0.96 36 3 -7 0.56 0.42 -36 -3 7 0.22 0.33 -36 3 7 0.01 0.35 36 3 -7 0.09 0.94 -36 -3 6 0.07 0.32 -36 3 6 0.26 0.34 36 3 -6 0.40 0.93 -36 -3 5 0.58 0.31 -36 3 5 1.30 0.34 -36 -3 4 0.19 0.31 -36 3 4 0.13 0.32 -36 -3 3 0.26 0.30 -36 3 3 0.14 0.32 -36 -3 2 -0.10 0.29 -36 3 2 0.17 0.31 -36 -3 1 -0.55 0.29 -36 3 1 0.05 0.31 -36 -3 0 -0.37 0.29 -36 3 0 -0.24 0.30 -36 -3 -1 -0.08 0.28 -36 3 -1 0.50 0.30 -36 -3 -2 0.43 0.27 -36 3 -2 -0.05 0.29 36 4 -17 0.10 0.43 -36 -4 17 0.29 0.28 -36 4 17 0.42 0.28 36 4 -17 1.00 0.89 36 4 -16 0.14 0.44 -36 -4 16 0.82 0.29 -36 4 16 0.71 0.30 36 4 -16 1.19 0.92 36 4 -15 0.35 0.45 -36 -4 15 0.30 0.29 -36 4 15 0.19 0.30 36 4 -15 0.80 0.94 36 4 -14 0.54 0.45 -36 -4 14 0.04 0.30 -36 4 14 -0.11 0.31 36 4 -14 0.21 0.95 36 4 -13 0.13 0.45 -36 -4 13 0.25 0.30 -36 4 13 0.11 0.31 36 4 -12 -0.73 0.46 -36 4 12 0.05 0.32 36 4 -11 -0.62 0.46 -36 -4 11 0.44 0.31 -36 4 11 0.21 0.32 36 4 -11 -1.03 1.00 36 4 -10 -0.04 0.44 -36 -4 10 0.33 0.31 -36 4 10 0.60 0.33 36 4 -10 -0.71 1.01 36 4 -9 -0.42 0.43 -36 -4 9 -0.03 0.31 -36 4 9 0.21 0.33 36 4 -9 0.02 0.99 36 4 -8 0.07 0.41 -36 -4 8 0.46 0.31 -36 4 8 0.30 0.32 36 4 -8 0.21 1.00 36 4 -7 -0.28 0.38 -36 -4 7 -0.07 0.30 -36 4 7 -0.10 0.31 36 4 -7 0.49 0.99 -36 -4 6 -0.16 0.29 -36 4 6 -0.17 0.31 36 4 -6 -0.07 0.97 -36 -4 5 0.43 0.28 -36 4 5 -0.25 0.30 36 4 -5 -0.11 0.94 -36 -4 4 0.88 0.28 -36 4 4 0.21 0.29 36 4 -4 0.62 0.92 -36 -4 3 0.72 0.27 -36 4 3 0.19 0.29 -36 -4 2 0.28 0.26 -36 4 2 0.07 0.28 36 4 -2 -0.14 0.87 -36 -4 1 -0.19 0.26 -36 4 1 0.59 0.28 -36 -4 0 0.24 0.26 -36 4 0 0.07 0.27 36 5 -13 0.05 0.41 -36 -5 13 0.33 0.26 36 5 -12 0.17 0.41 -36 -5 12 0.37 0.27 36 5 -11 0.56 0.41 -36 -5 11 0.42 0.27 36 5 -10 -0.17 0.39 -36 -5 10 0.58 0.27 36 5 -9 0.05 0.38 -36 -5 9 0.36 0.26 36 5 -8 0.22 0.36 -36 -5 8 0.34 0.26 36 5 -8 0.65 0.99 36 5 -7 0.14 0.33 -36 -5 7 0.62 0.26 36 5 -7 1.26 0.98 -36 -5 6 0.27 0.25 36 5 -6 0.74 0.96 -36 -5 5 0.02 0.24 36 5 -5 -0.49 0.93 -36 -5 4 0.00 0.24 36 5 -4 0.59 0.92 -36 -5 3 0.16 0.23 36 5 -3 0.20 0.89 -37 0 17 0.01 0.29 -37 0 16 0.29 0.30 -37 0 15 0.16 0.31 -37 0 14 0.53 0.32 -37 0 13 1.23 0.32 -37 0 12 1.18 0.32 -37 0 11 0.66 0.32 -37 0 10 0.23 0.32 -37 0 9 0.75 0.32 -37 0 8 0.29 0.32 -37 0 7 0.37 0.31 -37 0 6 -0.23 0.31 -37 0 5 -0.23 0.30 -37 0 4 0.13 0.30 -37 0 3 0.69 0.29 -37 0 2 0.02 0.29 -37 0 1 0.35 0.28 -37 0 0 0.03 0.28 -37 -1 16 0.45 0.30 -37 -1 15 0.17 0.30 -37 -1 14 0.06 0.31 -37 -1 13 -0.21 0.31 -37 -1 12 0.25 0.31 -37 -1 11 -0.24 0.31 37 1 -11 -0.05 0.43 37 1 -10 0.23 0.42 -37 -1 10 -0.04 0.31 37 1 -9 0.28 0.41 -37 -1 9 0.28 0.32 -37 -1 8 0.64 0.32 -37 -1 7 0.45 0.31 -37 -1 6 0.02 0.30 -37 -1 5 0.41 0.30 -37 -1 4 0.22 0.29 -37 -1 3 -0.01 0.29 -37 -1 2 0.01 0.28 -37 -1 1 0.04 0.28 -37 -1 0 0.09 0.27 37 2 -15 -0.08 0.43 -37 -2 15 0.08 0.29 -37 2 15 0.18 0.31 37 2 -14 0.06 0.43 -37 -2 14 -0.27 0.30 -37 2 14 0.08 0.32 37 2 -13 0.12 0.43 -37 -2 13 -0.34 0.30 -37 2 13 0.36 0.33 37 2 -12 -0.45 0.43 -37 -2 12 0.14 0.30 -37 2 12 0.40 0.33 37 2 -11 0.21 0.42 -37 -2 11 0.31 0.30 -37 2 11 0.09 0.33 37 2 -10 0.39 0.41 -37 -2 10 -0.28 0.30 -37 2 10 0.53 0.33 37 2 -9 0.39 0.39 -37 -2 9 -0.23 0.30 -37 2 9 0.17 0.33 37 2 -8 -0.38 0.38 -37 -2 8 0.00 0.30 -37 2 8 0.13 0.32 -37 -2 7 0.10 0.30 -37 2 7 -0.04 0.32 -37 -2 6 0.33 0.29 -37 2 6 0.09 0.31 -37 -2 5 0.15 0.28 -37 2 5 -0.14 0.30 -37 -2 4 0.43 0.28 -37 2 4 0.19 0.30 -37 -2 3 0.89 0.28 -37 2 3 0.61 0.29 -37 -2 2 0.74 0.28 -37 2 2 0.34 0.29 -37 -2 1 0.30 0.27 -37 2 1 0.28 0.28 37 3 -13 0.01 0.40 -37 -3 13 0.29 0.28 -37 3 13 0.47 0.30 37 3 -12 -0.16 0.40 -37 -3 12 0.42 0.28 -37 3 12 -0.26 0.30 37 3 -12 -0.17 0.77 37 3 -11 0.12 0.40 -37 -3 11 0.03 0.29 -37 3 11 -0.04 0.30 37 3 -10 -0.25 0.39 -37 -3 10 0.26 0.29 -37 3 10 0.44 0.31 37 3 -9 -0.08 0.37 -37 -3 9 -0.16 0.28 -37 3 9 0.08 0.30 37 3 -8 -0.28 0.35 -37 -3 8 0.15 0.28 -37 3 8 0.09 0.29 -37 -3 7 0.45 0.27 -37 3 7 0.43 0.29 -37 -3 6 0.06 0.27 -37 3 6 0.41 0.28 -37 -3 5 0.49 0.26 -37 3 5 0.02 0.28 -37 -3 4 0.49 0.26 -37 3 4 0.65 0.27 -37 -3 3 0.15 0.25 -37 3 3 0.38 0.27 0 0 0 0.00 0.00 TITL 2022NCS7007a_RC2 in P2/n REM P2/n (#13 in standard setting) CELL 1.54184 31.457063 14.991826 34.360972 90.0000 101.8340 90.0000 ZERR 8.00 0.001329 0.000323 0.001171 0.0000 0.0034 0.0000 LATT 1 SYMM -x+1/2, y,-z+1/2 SFAC C H N O Zn I UNIT 624.00 640.00 96.00 48.00 24.00 48.00 SIZE 0.08 0.15 0.23 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 55265 _olex2_date_sample_data_collection 2022-01-25 _olex2_date_sample_submission 2022-01-25 _olex2_submission_original_sample_id 50_1_24a _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling - B-factor correction ; _oxdiff_exptl_absorpt_empirical_full_max 3.635 _oxdiff_exptl_absorpt_empirical_full_min 0.414 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, 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 I312 I 0.4102(3) 0.9931(5) 0.6462(3) 0.0993(16) Uani 0.5417 1 d D . P A 1 I402 I 0.1295(6) 0.3961(6) -0.2316(2) 0.111(3) Uani 0.350(19) 1 d D . P B 1 I409 I 0.1412(3) 0.9014(8) 0.2746(3) 0.0883(17) Uani 0.425(3) 1 d D . P C 1 I401 I 0.0634(4) 0.4882(7) -0.1370(4) 0.203(8) Uani 0.350(19) 1 d D . P B 1 I405 I 0.3918(8) 0.4900(10) 0.1382(7) 0.141(8) Uani 0.2936 1 d D . P D 1 I307 I 0.2964(3) 0.0198(3) 0.4891(3) 0.0894(14) Uani 0.4539 1 d D . P E 1 I410 I 0.0664(2) 0.9968(4) 0.36462(19) 0.0934(14) Uani 0.425(3) 1 d D . P C 1 I311 I 0.51422(14) 0.8344(5) 0.6027(2) 0.1053(13) Uani 0.5417 1 d D . P A 1 I308 I 0.19769(11) 0.0956(2) 0.38289(13) 0.0813(9) Uani 0.4539 1 d D . P E 1 I303 I 0.3296(5) -0.4591(7) 0.0053(4) 0.189(6) Uani 0.451 1 d D . P F 1 I304 I 0.22357(15) -0.4608(3) -0.10016(17) 0.0870(12) Uani 0.451 1 d D . P F 1 I406 I 0.5022(6) 0.3525(19) 0.0998(5) 0.153(8) Uani 0.2936 1 d D . P D 1 Zn41 Zn 0.0970(4) 0.3699(8) -0.1726(4) 0.0795(13) Uani 0.350(19) 1 d D . P B 1 Zn45 Zn 0.1033(3) 0.8749(6) 0.3305(2) 0.078(3) Uani 0.425(3) 1 d D . P C 1 Zn36 Zn 0.4440(3) 0.8501(6) 0.6287(2) 0.074(3) Uani 0.5417 1 d D . P A 1 Zn43 Zn 0.4295(5) 0.3498(10) 0.1227(5) 0.068(7) Uani 0.2936 1 d D . P D 1 Zn34 Zn 0.2724(3) 0.1138(6) 0.4267(3) 0.0723(19) Uani 0.4539 1 d D . P E 1 Zn32 Zn 0.2957(5) -0.4010(6) -0.0629(5) 0.0860(14) Uani 0.451 1 d D . P F 1 N304 N 0.3111(4) 0.0576(5) -0.0201(3) 0.065(3) Uani 1 1 d . . . . . N309 N 0.4655(4) 0.0235(7) 0.2714(3) 0.067(3) Uani 1 1 d . . . . . N302 N 0.2707(4) 0.1916(6) -0.0368(3) 0.069(3) Uani 1 1 d . . . . . N321 N 0.4811(4) 0.5181(6) 0.7756(3) 0.070(3) Uani 1 1 d . . . . . N311 N 0.5441(4) -0.2601(7) 0.3149(4) 0.075(4) Uani 1 1 d . . . . . N316 N 0.2751(4) 0.7014(7) 0.4764(4) 0.077(4) Uani 1 1 d . . . . . N320 N 0.4254(5) 0.6019(8) 0.7959(4) 0.079(4) Uani 1 1 d . . . . . N303 N 0.2507(4) 0.0613(6) -0.0741(3) 0.068(3) Uani 1 1 d . . . . . N301 N 0.1397(4) 0.2867(7) -0.1348(4) 0.085(4) Uani 1 1 d D . . . . C325 C 0.4611(5) -0.0329(8) 0.3007(4) 0.062(3) Uani 1 1 d . . . . . N315 N 0.2526(4) 0.5738(6) 0.4365(4) 0.079(4) Uani 1 1 d . . . . . N314 N 0.3113(4) 0.5621(6) 0.4919(4) 0.079(4) Uani 1 1 d . . . . . N308 N 0.4099(5) 0.1076(8) 0.2909(4) 0.083(4) Uani 1 1 d . . . . . C361 C 0.4756(5) 0.4586(9) 0.8046(4) 0.067(4) Uani 1 1 d . . . . . N305 N 0.2888(6) -0.2614(7) -0.0598(5) 0.092(4) Uani 1 1 d D . . . . N310 N 0.4346(4) -0.0247(8) 0.3247(4) 0.072(3) Uani 1 1 d . . . . . N307 N 0.4377(5) 0.2658(8) 0.1701(3) 0.085(4) Uani 1 1 d D . . . . N319 N 0.4537(5) 0.7666(9) 0.6766(4) 0.082(4) Uani 1 1 d D . . . . N323 N 0.5558(5) 0.2279(8) 0.8184(4) 0.086(4) Uani 1 1 d . . . . . N317 N 0.1463(5) 0.8044(7) 0.3731(4) 0.091(5) Uani 1 1 d D . . . . N322 N 0.4499(5) 0.4672(8) 0.8295(4) 0.080(4) Uani 1 1 d . . . . . C306 C 0.2473(4) 0.1488(7) -0.0664(4) 0.059(3) Uani 1 1 d . . . . . N306 N 0.3884(5) 0.2815(7) 0.0785(4) 0.092(5) Uani 1 1 d D . . . . C324 C 0.4380(5) 0.0924(9) 0.2677(4) 0.070(4) Uani 1 1 d . . . . . C327 C 0.4889(5) -0.1156(9) 0.3046(4) 0.066(4) Uani 1 1 d . . . . . N313 N 0.2792(5) 0.2486(8) 0.4419(5) 0.095(4) Uani 1 1 d D . . . . C360 C 0.4535(5) 0.5867(8) 0.7720(4) 0.067(4) Uani 1 1 d . . . . . C357 C 0.4550(5) 0.6523(8) 0.7406(5) 0.072(4) Uani 1 1 d . . . . . N318 N 0.3973(5) 0.7814(8) 0.5878(4) 0.089(4) Uani 1 1 d D . . . . N324 N 0.3370(7) 0.5800(9) 0.9029(5) 0.100(5) Uani 1 1 d . . . . . C308 C 0.3041(5) 0.1447(9) -0.0143(4) 0.069(4) Uani 1 1 d . . . . . C309 C 0.2863(5) -0.0788(7) -0.0540(4) 0.070(4) Uani 1 1 d . . . . . C316 C 0.3334(5) 0.1920(8) 0.0176(4) 0.069(4) Uani 1 1 d . . . . . C303 C 0.2092(5) 0.1971(8) -0.0903(4) 0.075(4) Uani 1 1 d . . . . . C321 C 0.4369(6) 0.1546(9) 0.2344(4) 0.075(4) Uani 1 1 d D . . . . C307 C 0.2818(5) 0.0204(8) -0.0496(4) 0.069(4) Uani 1 1 d . . . . . C365 C 0.5556(6) 0.2828(10) 0.7880(5) 0.092(5) Uani 1 1 d . . . . . H365 H 0.574184 0.270419 0.770087 0.111 Uiso 1 1 calc R U . . . C363 C 0.5033(5) 0.3768(8) 0.8086(4) 0.069(4) Uani 1 1 d . . . . . C344 C 0.3065(5) 0.6505(9) 0.4977(4) 0.071(4) Uani 1 1 d . . . . . C352 C 0.3364(5) 0.6959(8) 0.5294(4) 0.078(5) Uani 1 1 d . . . . . C329 C 0.5395(5) -0.2092(10) 0.2821(5) 0.075(4) Uani 1 1 d . . . . . H329 H 0.555455 -0.222466 0.262142 0.090 Uiso 1 1 calc R U . . . C304 C 0.2018(5) 0.2847(9) -0.0818(5) 0.081(5) Uani 1 1 d . . . . . H304 H 0.220293 0.314641 -0.060527 0.098 Uiso 1 1 calc R U . . . C364 C 0.5293(6) 0.3574(11) 0.7817(5) 0.090(5) Uani 1 1 d . . . . . H364 H 0.528999 0.394596 0.759229 0.109 Uiso 1 1 calc R U . . . C343 C 0.2502(5) 0.6621(8) 0.4453(4) 0.071(4) Uani 1 1 d . . . . . C349 C 0.2072(5) 0.8008(9) 0.4275(5) 0.080(5) Uani 1 1 d . . . . . H349 H 0.225947 0.831518 0.448449 0.097 Uiso 1 1 calc R U . . . C356 C 0.4822(7) 0.6425(11) 0.7159(5) 0.088(5) Uani 1 1 d . . . . . H356 H 0.503081 0.595845 0.720221 0.106 Uiso 1 1 calc R U . . . C312 C 0.3114(8) -0.2190(10) -0.0288(6) 0.104(6) Uani 1 1 d . . . . . H312 H 0.327690 -0.253231 -0.007688 0.125 Uiso 1 1 calc R U . . . N312 N 0.3211(6) 0.0944(9) 0.3959(5) 0.104(5) Uani 1 1 d D . . . . C339 C 0.2836(6) 0.4314(9) 0.4551(5) 0.079(4) Uani 1 1 d . . . . . C314 C 0.3537(6) 0.3199(9) 0.0573(4) 0.084(5) Uani 1 1 d . . . . . H314 H 0.347962 0.379821 0.063589 0.101 Uiso 1 1 calc R U . . . C345 C 0.2136(5) 0.7120(8) 0.4211(4) 0.076(4) Uani 1 1 d . . . . . C302 C 0.1818(6) 0.1562(9) -0.1217(5) 0.090(6) Uani 1 1 d . . . . . H302 H 0.186321 0.095880 -0.128360 0.109 Uiso 1 1 calc R U . . . C326 C 0.4090(6) 0.0467(10) 0.3181(4) 0.084(5) Uani 1 1 d . . . . . C328 C 0.5117(5) -0.1383(10) 0.2777(5) 0.079(4) Uani 1 1 d . . . . . H328 H 0.508519 -0.103585 0.254122 0.095 Uiso 1 1 calc R U . . . C318 C 0.3960(7) 0.1971(9) 0.0696(5) 0.112(8) Uani 1 1 d . . . . . H318 H 0.420902 0.168891 0.084961 0.134 Uiso 1 1 calc R U . . . C342 C 0.2825(6) 0.5290(9) 0.4617(5) 0.078(4) Uani 1 1 d . . . . . C311 C 0.2662(6) -0.2154(10) -0.0878(5) 0.087(5) Uani 1 1 d . . . . . H311 H 0.250941 -0.245098 -0.110911 0.105 Uiso 1 1 calc R U . . . C353 C 0.3329(6) 0.7850(10) 0.5378(5) 0.090(5) Uani 1 1 d . . . . . H353 H 0.309019 0.818671 0.523836 0.108 Uiso 1 1 calc R U . . . C320 C 0.4702(7) 0.1595(11) 0.2157(6) 0.096(5) Uani 1 1 d . . . . . H320 H 0.495300 0.124568 0.225551 0.115 Uiso 1 1 calc R U . . . C334 C 0.3774(6) 0.0627(11) 0.3455(5) 0.090(5) Uani 1 1 d . . . . . C313 C 0.3124(6) -0.1292(9) -0.0256(5) 0.085(5) Uani 1 1 d . . . . . H313 H 0.331208 -0.101276 -0.003808 0.102 Uiso 1 1 calc R U . . . C354 C 0.3636(6) 0.8252(10) 0.5660(5) 0.094(6) Uani 1 1 d . . . . . H354 H 0.360944 0.887261 0.570498 0.113 Uiso 1 1 calc R U . . . C351 C 0.3728(6) 0.6491(9) 0.5529(6) 0.108(7) Uani 1 1 d . . . . . H351 H 0.377093 0.587479 0.548595 0.130 Uiso 1 1 calc R U . . . C355 C 0.4804(7) 0.7018(11) 0.6827(5) 0.093(5) Uani 1 1 d . . . . . H355 H 0.499505 0.692374 0.664968 0.112 Uiso 1 1 calc R U . . . C331 C 0.4915(6) -0.1700(11) 0.3359(6) 0.094(5) Uani 1 1 d . . . . . H331 H 0.474226 -0.159328 0.355109 0.113 Uiso 1 1 calc R U . . . C337 C 0.2584(7) 0.3037(11) 0.4157(6) 0.104(6) Uani 1 1 d . . . . . H337 H 0.242366 0.281090 0.391193 0.125 Uiso 1 1 calc R U . . . C310 C 0.2634(6) -0.1241(9) -0.0857(5) 0.082(5) Uani 1 1 d . . . . . H310 H 0.245148 -0.092380 -0.106636 0.099 Uiso 1 1 calc R U . . . C358 C 0.4295(7) 0.7254(14) 0.7353(7) 0.122(8) Uani 1 1 d . . . . . H358 H 0.411771 0.739164 0.753794 0.147 Uiso 1 1 calc R U . . . C317 C 0.3705(6) 0.1481(10) 0.0401(6) 0.111(7) Uani 1 1 d . . . . . H317 H 0.377310 0.088133 0.034885 0.133 Uiso 1 1 calc R U . . . C305 C 0.1665(5) 0.3285(9) -0.1052(6) 0.096(6) Uani 1 1 d . . . . . H305 H 0.161354 0.389343 -0.099943 0.115 Uiso 1 1 calc R U . . . C315 C 0.3251(6) 0.2796(9) 0.0265(4) 0.083(5) Uani 1 1 d . . . . . H315 H 0.300569 0.310677 0.012043 0.100 Uiso 1 1 calc R U . . . C346 C 0.1869(7) 0.6703(9) 0.3891(6) 0.122(9) Uani 1 1 d . . . . . H346 H 0.192079 0.610765 0.381827 0.146 Uiso 1 1 calc R U . . . C330 C 0.5197(6) -0.2420(12) 0.3398(6) 0.095(5) Uani 1 1 d . . . . . H330 H 0.521154 -0.280243 0.362083 0.114 Uiso 1 1 calc R U . . . C338 C 0.2591(7) 0.3936(9) 0.4224(5) 0.097(6) Uani 1 1 d . . . . . H338 H 0.241698 0.431135 0.403217 0.116 Uiso 1 1 calc R U . . . C341 C 0.3047(7) 0.2794(11) 0.4733(7) 0.106(6) Uani 1 1 d . . . . . H341 H 0.321310 0.238922 0.491672 0.127 Uiso 1 1 calc R U . . . C359 C 0.4294(7) 0.7816(13) 0.7023(9) 0.128(9) Uani 1 1 d . . . . . H359 H 0.410829 0.832169 0.698647 0.154 Uiso 1 1 calc R U . . . C350 C 0.4003(7) 0.6938(8) 0.5806(6) 0.122(9) Uani 1 1 d . . . . . H350 H 0.423597 0.661590 0.596328 0.146 Uiso 1 1 calc R U . . . C319 C 0.4699(7) 0.2147(13) 0.1818(6) 0.111(7) Uani 1 1 d . . . . . H319 H 0.493303 0.213099 0.168178 0.133 Uiso 1 1 calc R U . . . C370 C 0.3935(6) 0.5535(10) 0.8515(6) 0.093(5) Uani 1 1 d . . . . . C362 C 0.4248(6) 0.5394(10) 0.8235(5) 0.083(5) Uani 1 1 d . . . . . C301 C 0.1485(6) 0.2033(9) -0.1428(6) 0.108(7) Uani 1 1 d . . . . . H301 H 0.130161 0.174899 -0.164755 0.130 Uiso 1 1 calc R U . . . C369 C 0.3586(8) 0.6109(15) 0.8407(7) 0.122(8) Uani 1 1 d . . . . . H369 H 0.353154 0.642291 0.816114 0.147 Uiso 1 1 calc R U . . . C336 C 0.3551(8) 0.0419(14) 0.4071(6) 0.114(7) Uani 1 1 d . . . . . H336 H 0.361082 0.017941 0.433266 0.137 Uiso 1 1 calc R U . . . C348 C 0.1736(6) 0.8450(10) 0.4034(5) 0.096(6) Uani 1 1 d . . . . . H348 H 0.169427 0.906410 0.408211 0.116 Uiso 1 1 calc R U . . . C335 C 0.3821(8) 0.0214(13) 0.3814(6) 0.115(7) Uani 1 1 d . . . . . H335 H 0.404224 -0.022095 0.388851 0.138 Uiso 1 1 calc R U . . . C368 C 0.3315(9) 0.6196(13) 0.8686(8) 0.122(8) Uani 1 1 d . . . . . H368 H 0.307023 0.657969 0.861645 0.146 Uiso 1 1 calc R U . . . O3A O 0.6079(6) 0.0725(14) 0.2326(7) 0.089(6) Uani 0.5115 1 d D U P . . C340 C 0.3085(7) 0.3733(11) 0.4812(6) 0.100(6) Uani 1 1 d . . . . . H340 H 0.328049 0.395067 0.504024 0.120 Uiso 1 1 calc R U . . . C347 C 0.1526(7) 0.7190(12) 0.3682(6) 0.133(10) Uani 1 1 d . . . . . H347 H 0.131799 0.688431 0.348846 0.159 Uiso 1 1 calc R U . . . O2A O 0.7442(7) 0.0267(15) 0.3152(6) 0.098(7) Uani 0.5115 1 d D U P . . C332 C 0.3175(8) 0.1367(15) 0.3624(8) 0.129(8) Uani 1 1 d . . . . . H332 H 0.294537 0.178649 0.355460 0.154 Uiso 1 1 calc R U . . . C367 C 0.5012(8) 0.3178(12) 0.8376(7) 0.122(8) Uani 1 1 d . . . . . H367 H 0.480878 0.325571 0.854329 0.147 Uiso 1 1 calc R U . . . C371 C 0.3990(9) 0.5115(14) 0.8873(7) 0.125(8) Uani 1 1 d . . . . . H371 H 0.422062 0.469978 0.894651 0.150 Uiso 1 1 calc R U . . . C333 C 0.3446(8) 0.1246(15) 0.3366(7) 0.123(8) Uani 1 1 d . . . . . H333 H 0.340901 0.158552 0.312804 0.147 Uiso 1 1 calc R U . . . C372 C 0.3725(8) 0.5276(15) 0.9122(6) 0.111(7) Uani 1 1 d . . . . . H372 H 0.378894 0.500794 0.937820 0.134 Uiso 1 1 calc R U . . . C4A C 0.6797(8) 0.1431(12) 0.2832(6) 0.065(6) Uani 0.5115 1 d D U P . . C366 C 0.5301(9) 0.2432(13) 0.8427(8) 0.125(8) Uani 1 1 d . . . . . H366 H 0.530549 0.203977 0.864524 0.150 Uiso 0.959(3) 1 calc R U P G 4 C3A C 0.6757(7) 0.1717(12) 0.3206(6) 0.058(6) Uani 0.5115 1 d D U P . . H3A H 0.672779 0.129181 0.340399 0.069 Uiso 0.5115 1 calc R U P . . C7A C 0.6763(7) 0.0455(11) 0.2732(6) 0.068(6) Uani 0.5115 1 d D U P . . C1A C 0.6842(7) 0.3239(15) 0.3020(7) 0.071(7) Uani 0.5115 1 d D U P . . H1A H 0.687346 0.385302 0.308831 0.085 Uiso 0.5115 1 calc R U P . . O1A O 0.7094(6) 0.2357(14) 0.1929(6) 0.090(7) Uani 0.5115 1 d D U P . . H1AA H 0.715899 0.210556 0.172995 0.136 Uiso 0.5115 1 calc R U P . . C5A C 0.6860(9) 0.2056(12) 0.2548(6) 0.078(7) Uani 0.5115 1 d D U P . . C12A C 0.6400(7) 0.0124(13) 0.2483(6) 0.071(6) Uani 0.5115 1 d D U P . . C9A C 0.7043(10) -0.1017(14) 0.2829(8) 0.086(8) Uani 0.5115 1 d D U P . . H9A H 0.726554 -0.141361 0.295304 0.104 Uiso 0.5115 1 calc R U P . . C8A C 0.7087(8) -0.0119(11) 0.2907(7) 0.075(7) Uani 0.5115 1 d D U P . . C2A C 0.6760(8) 0.2621(12) 0.3294(8) 0.070(7) Uani 0.5115 1 d D U P . . H2A H 0.670553 0.281471 0.354207 0.084 Uiso 0.5115 1 calc R U P . . C6A C 0.6877(9) 0.2954(13) 0.2647(8) 0.087(8) Uani 0.5115 1 d D U P . . H6A H 0.691317 0.338180 0.245226 0.105 Uiso 0.5115 1 calc R U P . . C422 C 0.424(2) 0.243(2) 0.2348(11) 0.114(8) Uani 0.34(3) 1 d D . P D 1 H422 H 0.417032 0.269053 0.258073 0.137 Uiso 0.34(3) 1 calc R U P D 1 C423 C 0.421(2) 0.293(3) 0.1998(12) 0.114(8) Uani 0.34(3) 1 d D . P D 1 H423 H 0.405580 0.348716 0.197576 0.137 Uiso 0.34(3) 1 calc R U P D 1 C14A C 0.7826(12) -0.027(3) 0.3291(11) 0.124(15) Uani 0.5115 1 d D U P . . H14A H 0.793540 -0.049279 0.306252 0.186 Uiso 0.5115 1 calc . U P . . H14B H 0.775396 -0.076751 0.344812 0.186 Uiso 0.5115 1 calc . U P . . H14C H 0.805024 0.010289 0.345661 0.186 Uiso 0.5115 1 calc . U P . . C11A C 0.6364(11) -0.0776(14) 0.2413(9) 0.091(8) Uani 0.5115 1 d D U P . . H11A H 0.610780 -0.100299 0.224656 0.109 Uiso 0.5115 1 calc R U P . . C10A C 0.6686(9) -0.1351(19) 0.2577(7) 0.086(8) Uani 0.5115 1 d D U P . . H10A H 0.666265 -0.197036 0.251674 0.103 Uiso 0.5115 1 calc R U P . . C13A C 0.6887(11) 0.1733(16) 0.2140(7) 0.095(9) Uani 0.5115 1 d D U P . . H13A H 0.704957 0.116322 0.216428 0.114 Uiso 0.5115 1 calc R U P . . H13B H 0.658990 0.161532 0.198694 0.114 Uiso 0.5115 1 calc R U P . . I412 I 0.4199(3) 0.9924(5) 0.6383(3) 0.135(4) Uani 0.4363 1 d D . P A 2 Zn46 Zn 0.4491(4) 0.8408(7) 0.6256(3) 0.109(6) Uani 0.4363 1 d D . P A 2 I411 I 0.5167(4) 0.8170(9) 0.5967(3) 0.198(6) Uani 0.4363 1 d D . P A 2 I309 I 0.1297(3) 0.9007(9) 0.2736(3) 0.157(4) Uani 0.533(3) 1 d D . P C 2 Zn35 Zn 0.0981(3) 0.8741(4) 0.3339(3) 0.111(4) Uani 0.533(3) 1 d D . P C 2 I310 I 0.0610(3) 0.9805(5) 0.3733(3) 0.193(6) Uani 0.533(3) 1 d D . P C 2 I301 I 0.06194(11) 0.4680(4) -0.1276(2) 0.1112(17) Uani 0.650(19) 1 d D . P B 2 Zn31 Zn 0.0877(3) 0.3547(5) -0.17236(19) 0.0795(13) Uani 0.650(19) 1 d D . P B 2 I302 I 0.11772(15) 0.3942(4) -0.23296(17) 0.1283(19) Uani 0.650(19) 1 d D . P B 2 I305 I 0.3992(5) 0.4958(6) 0.1331(4) 0.109(3) Uani 0.3775 1 d D . P D 2 Zn33 Zn 0.4312(4) 0.3462(9) 0.1222(4) 0.107(9) Uani 0.3775 1 d D . P D 2 I306 I 0.5029(2) 0.3240(10) 0.0983(3) 0.104(3) Uani 0.3775 1 d D . P D 2 I407 I 0.3150(4) 0.0312(5) 0.5017(3) 0.267(7) Uani 0.446 1 d D . P E 2 Zn44 Zn 0.2832(4) 0.1099(6) 0.4370(3) 0.181(8) Uani 0.446 1 d D . P E 2 I408 I 0.2082(3) 0.0700(4) 0.3975(3) 0.260(6) Uani 0.446 1 d D . P E 2 I505 I 0.4088(6) 0.4866(9) 0.1376(5) 0.302(13) Uani 0.3289 1 d D . P D 3 Zn53 Zn 0.4417(7) 0.3442(13) 0.1183(8) 0.122(9) Uani 0.3289 1 d D . P D 3 I506 I 0.5143(7) 0.321(3) 0.0963(6) 0.284(15) Uani 0.3289 1 d D . P D 3 I403 I 0.3281(3) -0.4660(6) 0.0073(2) 0.088(2) Uani 0.3448 1 d D . P F 2 Zn42 Zn 0.2938(7) -0.4017(8) -0.0596(6) 0.0860(14) Uani 0.3448 1 d D . P F 2 I404 I 0.2183(4) -0.4491(7) -0.0943(5) 0.204(7) Uani 0.3448 1 d D . P F 2 I512 I 0.4517(18) 0.989(3) 0.6150(15) 0.080 Uiso 0.022 1 d D U P A 3 Zn56 Zn 0.471(3) 0.826(4) 0.618(4) 0.080 Uiso 0.022 1 d D U P A 3 I511 I 0.5366(18) 0.828(4) 0.5849(18) 0.080 Uiso 0.022 1 d D U P A 3 I503 I 0.2906(5) -0.4832(7) -0.0182(3) 0.144(4) Uani 0.2042 1 d D . P F 3 I504 I 0.1931(4) -0.4153(7) -0.1266(4) 0.175(6) Uani 0.2042 1 d D . P F 3 Zn52 Zn 0.2648(5) -0.3911(7) -0.0803(4) 0.106(5) Uani 0.2042 1 d D . P F 3 I508 I 0.2049(5) 0.0937(10) 0.3657(4) 0.080 Uiso 0.1 1 d D U P E 3 I507 I 0.2916(11) 0.0130(18) 0.4887(8) 0.080 Uiso 0.1 1 d D U P E 3 Zn54 Zn 0.2672(15) 0.105(3) 0.4257(12) 0.080 Uiso 0.1 1 d D U P E 3 I510 I 0.0632(14) 0.968(3) 0.3897(14) 0.080 Uiso 0.041(3) 1 d D U P C 3 I509 I 0.1287(19) 0.927(3) 0.2895(12) 0.080 Uiso 0.041(3) 1 d D U P C 3 Zn55 Zn 0.0906(12) 0.865(4) 0.3408(11) 0.080 Uiso 0.041(3) 1 d D U P C 3 C15A C 0.5690(10) 0.040(3) 0.2071(14) 0.133(15) Uani 0.5115 1 d D U P . . H15A H 0.571110 0.047571 0.179277 0.200 Uiso 0.5115 1 calc . U P . . H15B H 0.543855 0.072541 0.212292 0.200 Uiso 0.5115 1 calc . U P . . H15C H 0.565551 -0.024039 0.212412 0.200 Uiso 0.5115 1 calc . U P . . C323 C 0.4011(10) 0.251(2) 0.1825(9) 0.114(8) Uani 0.66(3) 1 d D . P D 2 H323 H 0.374772 0.274066 0.167253 0.137 Uiso 0.66(3) 1 calc R U P D 2 C322 C 0.3998(10) 0.203(2) 0.2173(9) 0.114(8) Uani 0.66(3) 1 d D . P D 2 H322 H 0.374788 0.203435 0.228795 0.137 Uiso 0.66(3) 1 calc R U P D 2 C4B C 0.2386(19) 0.246(3) 0.2563(15) 0.152(18) Uani 0.1681 1 d DG U P H -1 C5B C 0.2621(17) 0.257(4) 0.2266(13) 0.147(19) Uani 0.1681 1 d DG U P H -1 C6B C 0.280(2) 0.184(5) 0.2115(17) 0.15(2) Uani 0.1681 1 d DG U P H -1 H6B H 0.296474 0.191234 0.191209 0.178 Uiso 0.1681 1 calc R U P H -1 C1B C 0.275(3) 0.099(4) 0.226(2) 0.15(2) Uani 0.1681 1 d G U P H -1 H1B H 0.287511 0.048599 0.215989 0.183 Uiso 0.1681 1 calc R U P H -1 C2B C 0.251(3) 0.088(3) 0.256(2) 0.15(2) Uani 0.1681 1 d G U P H -1 H2B H 0.247852 0.029759 0.266053 0.181 Uiso 0.1681 1 calc R U P H -1 C3B C 0.233(3) 0.161(4) 0.2710(19) 0.15(2) Uani 0.1681 1 d DG U P H -1 H3B H 0.217158 0.153555 0.291337 0.178 Uiso 0.1681 1 calc R U P H -1 C7B C 0.2223(16) 0.326(4) 0.2748(13) 0.160(18) Uani 0.1681 1 d DG U P H -1 C12B C 0.2494(18) 0.370(4) 0.3060(13) 0.143(18) Uani 0.1681 1 d DG U P H -1 C11B C 0.239(3) 0.455(4) 0.3174(18) 0.15(2) Uani 0.1681 1 d G U P H -1 H11B H 0.257153 0.484327 0.338733 0.181 Uiso 0.1681 1 calc R U P H -1 C10B C 0.201(3) 0.495(4) 0.298(2) 0.15(2) Uani 0.1681 1 d G U P H -1 H10B H 0.193335 0.553326 0.305271 0.180 Uiso 0.1681 1 calc R U P H -1 C9B C 0.174(2) 0.452(4) 0.266(2) 0.15(2) Uani 0.1681 1 d DG U P H -1 H9B H 0.147709 0.479869 0.252670 0.182 Uiso 0.1681 1 calc R U P H -1 C8B C 0.1844(16) 0.367(4) 0.2549(15) 0.154(19) Uani 0.1681 1 d DG U P H -1 O3B O 0.286(2) 0.324(5) 0.3235(17) 0.128(18) Uani 0.1681 1 d D U P H -1 O2B O 0.159(2) 0.323(5) 0.224(2) 0.15(2) Uani 0.1681 1 d D U P H -1 O1B O 0.298(2) 0.354(6) 0.1868(19) 0.17(2) Uani 0.1681 1 d D U P H -1 H1BA H 0.298217 0.305641 0.174346 0.253 Uiso 0.1681 1 calc R U P H -1 C13B C 0.266(2) 0.350(4) 0.211(2) 0.15(2) Uani 0.1681 1 d D U P H -1 H13C H 0.237919 0.368934 0.194792 0.180 Uiso 0.1681 1 calc R U P H -1 H13D H 0.274358 0.391770 0.233356 0.180 Uiso 0.1681 1 calc R U P H -1 C15B C 0.323(2) 0.373(8) 0.344(2) 0.14(3) Uani 0.1681 1 d D U P H -1 H15D H 0.326173 0.364162 0.372616 0.208 Uiso 0.1681 1 calc . U P I -1 H15E H 0.318668 0.436237 0.337517 0.208 Uiso 0.1681 1 calc . U P J -1 H15F H 0.348872 0.351235 0.335361 0.208 Uiso 0.1681 1 calc . U P K -1 C14B C 0.148(6) 0.367(9) 0.186(2) 0.18(4) Uani 0.1681 1 d D U P H -1 H14D H 0.148372 0.431861 0.190105 0.269 Uiso 0.1681 1 calc . U P L -1 H14E H 0.118939 0.348609 0.172158 0.269 Uiso 0.1681 1 calc . U P M -1 H14F H 0.169301 0.350950 0.170134 0.269 Uiso 0.1681 1 calc . U P N -1 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 I312 0.127(3) 0.045(2) 0.111(2) -0.0082(15) -0.0103(19) -0.0032(17) I402 0.151(8) 0.068(3) 0.108(4) 0.023(3) 0.013(4) 0.018(4) I409 0.076(2) 0.074(3) 0.099(4) 0.026(2) -0.018(3) -0.008(2) I401 0.301(15) 0.036(3) 0.191(7) -0.009(4) -0.139(9) 0.014(4) I405 0.235(18) 0.049(7) 0.098(8) -0.021(6) -0.060(9) 0.029(8) I307 0.123(4) 0.0265(14) 0.130(3) 0.0158(15) 0.052(2) 0.0173(16) I410 0.104(2) 0.0273(18) 0.124(3) -0.0142(16) -0.0343(19) 0.0019(16) I311 0.099(2) 0.129(3) 0.085(2) -0.006(2) 0.0120(17) -0.0331(19) I308 0.0928(18) 0.0386(15) 0.109(2) -0.0115(14) 0.0136(16) -0.0055(13) I303 0.375(15) 0.059(4) 0.163(8) 0.066(4) 0.129(8) 0.098(6) I304 0.094(2) 0.0257(14) 0.141(3) 0.0063(17) 0.022(2) -0.0055(13) I406 0.206(13) 0.185(16) 0.062(4) -0.018(6) 0.011(5) -0.144(10) Zn41 0.070(3) 0.029(2) 0.1136(17) 0.0121(14) -0.0411(18) -0.021(2) Zn45 0.060(3) 0.061(6) 0.087(5) 0.019(4) -0.047(3) -0.015(3) Zn36 0.100(5) 0.051(4) 0.060(4) 0.007(3) -0.007(4) -0.014(3) Zn43 0.096(12) 0.055(11) 0.046(10) 0.005(7) 0.001(8) -0.026(8) Zn34 0.087(4) 0.027(3) 0.101(4) -0.001(3) 0.017(3) 0.004(2) Zn32 0.139(3) 0.0232(11) 0.104(3) 0.0107(13) 0.044(2) 0.0077(14) N304 0.098(8) 0.010(4) 0.072(7) 0.004(4) -0.021(6) 0.003(4) N309 0.091(8) 0.049(6) 0.050(6) 0.006(5) -0.016(5) 0.004(6) N302 0.091(8) 0.018(4) 0.078(7) 0.019(4) -0.025(6) 0.000(5) N321 0.094(8) 0.027(5) 0.078(7) 0.005(5) -0.013(6) 0.005(5) N311 0.090(9) 0.041(6) 0.078(8) 0.006(6) -0.019(7) 0.004(6) N316 0.102(9) 0.034(5) 0.078(7) 0.018(5) -0.024(7) -0.006(6) N320 0.095(9) 0.053(7) 0.077(8) -0.008(6) -0.007(7) 0.006(6) N303 0.098(8) 0.020(4) 0.069(7) 0.007(4) -0.023(6) -0.010(5) N301 0.096(8) 0.034(6) 0.094(8) 0.010(5) -0.049(7) -0.015(6) C325 0.085(9) 0.029(6) 0.062(8) 0.004(5) -0.007(7) 0.005(6) N315 0.109(9) 0.022(5) 0.086(8) 0.013(5) -0.024(7) -0.001(5) N314 0.097(8) 0.023(5) 0.095(8) 0.013(5) -0.029(7) -0.005(5) N308 0.119(11) 0.056(7) 0.067(7) 0.008(6) 0.003(7) 0.026(7) C361 0.080(9) 0.041(7) 0.069(8) 0.002(6) -0.012(7) 0.005(6) N305 0.149(13) 0.029(6) 0.098(10) 0.004(6) 0.022(9) 0.005(7) N310 0.092(9) 0.052(7) 0.064(7) 0.006(5) -0.007(6) 0.008(6) N307 0.123(11) 0.059(7) 0.053(6) 0.017(5) -0.026(7) -0.016(7) N319 0.106(10) 0.067(8) 0.068(8) 0.022(6) 0.005(7) 0.005(8) N323 0.116(11) 0.044(7) 0.080(9) 0.015(6) -0.021(8) 0.005(7) N317 0.107(10) 0.038(6) 0.098(9) 0.009(6) -0.047(8) -0.012(6) N322 0.093(9) 0.051(7) 0.087(9) -0.004(6) -0.003(7) 0.002(6) C306 0.068(7) 0.025(5) 0.070(8) 0.012(5) -0.021(6) 0.001(5) N306 0.129(11) 0.033(6) 0.082(8) 0.019(5) -0.052(8) -0.012(6) C324 0.098(10) 0.048(7) 0.052(7) 0.015(6) -0.012(7) 0.010(7) C327 0.081(9) 0.048(7) 0.057(7) 0.012(6) -0.018(7) 0.003(6) N313 0.124(12) 0.036(6) 0.119(12) 0.004(7) 0.015(10) 0.002(7) C360 0.094(10) 0.036(6) 0.059(8) -0.005(5) -0.015(7) -0.006(6) C357 0.101(11) 0.030(6) 0.075(9) -0.005(6) -0.001(8) -0.002(6) N318 0.108(10) 0.044(6) 0.091(9) 0.016(6) -0.035(7) -0.012(6) N324 0.175(17) 0.047(7) 0.087(10) -0.008(7) 0.043(10) -0.019(9) C308 0.089(9) 0.040(7) 0.065(8) 0.006(6) -0.012(7) -0.004(6) C309 0.110(11) 0.021(5) 0.071(8) 0.006(5) -0.002(8) 0.000(6) C316 0.095(10) 0.028(6) 0.067(8) 0.014(5) -0.026(7) -0.008(6) C303 0.091(10) 0.026(6) 0.086(9) 0.026(6) -0.031(8) -0.007(6) C321 0.110(12) 0.036(7) 0.069(9) 0.010(6) -0.007(8) 0.014(7) C307 0.090(9) 0.027(6) 0.074(8) 0.001(5) -0.022(7) -0.008(6) C365 0.116(13) 0.046(8) 0.098(12) -0.006(8) -0.019(10) 0.005(8) C363 0.092(10) 0.038(7) 0.070(9) 0.009(6) -0.005(8) 0.003(6) C344 0.082(9) 0.053(8) 0.069(8) 0.018(6) -0.009(7) -0.003(7) C352 0.106(11) 0.030(6) 0.079(9) 0.021(6) -0.024(8) -0.008(7) C329 0.071(9) 0.054(8) 0.089(10) -0.019(7) -0.010(7) -0.009(7) C304 0.088(10) 0.041(7) 0.092(10) 0.015(7) -0.033(8) -0.006(7) C364 0.123(14) 0.060(9) 0.070(9) 0.021(8) -0.024(9) 0.010(9) C343 0.095(10) 0.028(6) 0.079(9) 0.016(6) -0.009(8) -0.009(6) C349 0.097(11) 0.040(7) 0.085(10) -0.002(6) -0.028(8) 0.002(7) C356 0.128(14) 0.060(9) 0.070(9) 0.018(7) 0.007(10) 0.020(9) C312 0.18(2) 0.038(8) 0.091(12) 0.012(8) 0.014(12) 0.022(10) N312 0.176(17) 0.039(7) 0.102(11) -0.004(7) 0.039(11) 0.019(9) C339 0.106(12) 0.041(7) 0.079(9) 0.004(7) -0.004(8) -0.002(7) C314 0.128(13) 0.031(6) 0.071(9) -0.003(6) -0.027(9) -0.014(7) C345 0.100(10) 0.032(6) 0.076(9) 0.014(6) -0.029(8) 0.002(6) C302 0.108(12) 0.030(6) 0.107(12) 0.002(7) -0.040(10) 0.002(7) C326 0.119(13) 0.062(9) 0.059(8) 0.004(7) -0.011(8) 0.012(9) C328 0.094(11) 0.059(9) 0.068(9) 0.002(7) -0.020(8) 0.004(8) C318 0.147(15) 0.029(7) 0.115(13) 0.007(7) -0.077(12) -0.005(8) C342 0.106(11) 0.031(6) 0.087(10) 0.010(6) -0.005(9) -0.002(7) C311 0.127(14) 0.047(8) 0.080(10) -0.006(7) 0.002(9) -0.020(9) C353 0.109(12) 0.048(8) 0.095(11) 0.000(7) -0.024(9) 0.014(8) C320 0.112(14) 0.059(10) 0.111(14) 0.036(9) 0.011(11) 0.008(9) C334 0.115(13) 0.056(9) 0.098(12) 0.004(8) 0.018(10) 0.024(9) C313 0.135(14) 0.032(7) 0.080(10) -0.001(6) 0.003(9) 0.009(8) C354 0.114(13) 0.040(7) 0.106(12) 0.011(8) -0.030(10) 0.010(8) C351 0.113(13) 0.035(7) 0.140(15) 0.034(8) -0.061(11) 0.004(8) C355 0.126(14) 0.070(10) 0.072(10) 0.007(8) -0.004(9) 0.025(10) C331 0.100(12) 0.065(10) 0.115(13) 0.046(9) 0.014(10) 0.024(9) C337 0.160(18) 0.045(9) 0.101(13) 0.001(8) 0.012(12) -0.007(10) C310 0.102(11) 0.040(7) 0.095(11) 0.004(7) -0.006(9) -0.007(7) C358 0.130(17) 0.092(14) 0.16(2) 0.068(14) 0.062(15) 0.046(12) C317 0.125(14) 0.040(8) 0.131(15) 0.001(8) -0.060(12) 0.005(8) C305 0.091(11) 0.036(7) 0.133(14) -0.001(8) -0.040(10) -0.001(7) C315 0.120(13) 0.043(7) 0.065(8) 0.004(6) -0.029(8) 0.000(8) C346 0.159(17) 0.020(6) 0.140(16) -0.002(7) -0.077(14) -0.001(8) C330 0.109(13) 0.078(12) 0.089(12) 0.027(10) 0.001(10) 0.009(10) C338 0.143(15) 0.026(6) 0.104(12) -0.007(7) -0.014(11) -0.009(8) C341 0.139(17) 0.046(9) 0.126(16) 0.016(10) 0.014(14) 0.021(10) C359 0.108(15) 0.065(12) 0.21(3) 0.065(15) 0.026(16) 0.018(11) C350 0.153(16) 0.020(6) 0.139(15) 0.022(7) -0.095(13) -0.012(8) C319 0.119(15) 0.089(13) 0.110(14) 0.051(11) -0.010(12) 0.013(11) C370 0.115(14) 0.038(8) 0.130(15) -0.006(9) 0.033(12) -0.004(8) C362 0.116(13) 0.056(9) 0.069(9) -0.005(7) 0.002(9) -0.008(9) C301 0.104(12) 0.036(7) 0.147(16) 0.000(8) -0.062(12) 0.002(8) C369 0.15(2) 0.108(17) 0.117(16) 0.034(13) 0.051(15) 0.028(15) C336 0.18(2) 0.100(15) 0.080(12) 0.025(11) 0.061(13) 0.031(15) C348 0.102(12) 0.042(7) 0.116(13) -0.007(8) -0.046(10) 0.000(8) C335 0.17(2) 0.080(12) 0.103(14) 0.046(11) 0.033(14) 0.040(13) C368 0.16(2) 0.058(11) 0.15(2) 0.009(12) 0.050(17) 0.021(12) O3A 0.083(13) 0.075(13) 0.109(15) -0.009(11) 0.023(11) -0.014(11) C340 0.139(16) 0.056(9) 0.098(12) 0.008(9) 0.006(11) 0.007(10) C347 0.141(17) 0.065(11) 0.138(16) -0.006(10) -0.097(14) 0.002(11) O2A 0.138(18) 0.082(14) 0.070(12) 0.005(10) 0.014(12) 0.046(13) C332 0.14(2) 0.096(15) 0.15(2) 0.024(15) 0.048(17) 0.054(14) C367 0.131(17) 0.068(12) 0.17(2) 0.053(13) 0.025(15) 0.013(11) C371 0.18(2) 0.084(13) 0.119(16) 0.038(12) 0.057(17) 0.025(14) C333 0.148(19) 0.116(17) 0.108(15) 0.048(13) 0.036(14) 0.070(15) C372 0.16(2) 0.098(15) 0.086(13) -0.004(11) 0.048(13) 0.014(15) C4A 0.066(13) 0.036(11) 0.088(15) 0.016(11) 0.004(12) 0.011(10) C366 0.16(2) 0.059(11) 0.15(2) 0.032(12) 0.016(17) 0.032(13) C3A 0.058(12) 0.021(9) 0.080(14) -0.002(9) -0.018(11) 0.006(9) C7A 0.095(15) 0.022(10) 0.086(15) 0.014(10) 0.017(13) 0.008(10) C1A 0.045(11) 0.037(12) 0.116(19) -0.001(13) -0.013(13) -0.003(10) O1A 0.066(11) 0.082(14) 0.110(16) 0.047(12) -0.012(10) 0.014(10) C5A 0.065(13) 0.059(13) 0.106(17) 0.028(13) 0.008(13) 0.010(12) C12A 0.098(16) 0.039(12) 0.086(15) 0.001(11) 0.041(13) -0.014(12) C9A 0.14(2) 0.053(14) 0.076(16) 0.012(13) 0.036(16) 0.021(15) C8A 0.126(18) 0.024(10) 0.080(15) 0.016(10) 0.033(14) 0.010(12) C2A 0.051(12) 0.052(13) 0.092(16) -0.014(12) -0.019(12) 0.013(11) C6A 0.055(13) 0.063(15) 0.13(2) 0.021(16) -0.006(15) -0.002(12) C422 0.122(18) 0.097(17) 0.110(16) 0.067(14) -0.010(12) 0.030(12) C423 0.122(18) 0.097(17) 0.110(16) 0.067(14) -0.010(12) 0.030(12) C14A 0.15(3) 0.13(3) 0.10(2) 0.02(2) 0.03(2) 0.09(3) C11A 0.13(2) 0.064(16) 0.096(18) -0.013(14) 0.052(17) -0.021(16) C10A 0.14(2) 0.048(14) 0.082(17) -0.004(13) 0.057(16) 0.005(15) C13A 0.11(2) 0.053(15) 0.11(2) 0.037(15) 0.011(18) -0.010(15) I412 0.160(6) 0.037(3) 0.154(7) 0.012(3) -0.096(6) -0.027(3) Zn46 0.130(10) 0.039(5) 0.121(10) 0.025(5) -0.059(8) -0.017(5) I411 0.267(10) 0.197(10) 0.117(6) 0.043(6) 0.012(5) -0.099(7) I309 0.153(7) 0.109(4) 0.160(5) 0.067(4) -0.084(4) -0.041(4) Zn35 0.154(8) 0.016(3) 0.138(8) 0.000(3) -0.030(5) 0.003(3) I310 0.201(6) 0.046(3) 0.299(12) -0.046(5) -0.025(6) -0.006(3) I301 0.110(2) 0.0309(16) 0.164(3) -0.0334(18) -0.0388(18) 0.0087(10) Zn31 0.070(3) 0.029(2) 0.1136(17) 0.0121(14) -0.0411(18) -0.021(2) I302 0.0644(17) 0.104(2) 0.194(4) 0.092(3) -0.0255(15) -0.0052(12) I305 0.157(6) 0.033(3) 0.096(5) 0.011(3) -0.067(5) -0.015(4) Zn33 0.124(13) 0.056(11) 0.096(11) 0.019(7) -0.084(8) -0.032(8) I306 0.101(4) 0.121(7) 0.082(4) -0.012(4) 0.000(3) -0.068(3) I407 0.574(18) 0.075(4) 0.235(9) 0.083(5) 0.273(11) 0.130(7) Zn44 0.36(2) 0.024(4) 0.202(12) -0.008(5) 0.162(13) -0.004(7) I408 0.400(13) 0.081(4) 0.363(13) -0.086(5) 0.227(10) -0.119(6) I505 0.48(2) 0.038(4) 0.239(11) -0.006(5) -0.286(14) -0.002(7) Zn53 0.24(2) 0.057(8) 0.053(7) 0.020(6) -0.010(13) -0.050(10) I506 0.39(3) 0.28(3) 0.128(11) 0.057(12) -0.061(13) -0.16(2) I403 0.142(4) 0.056(4) 0.074(3) 0.035(3) 0.040(3) 0.039(3) Zn42 0.139(3) 0.0232(11) 0.104(3) 0.0107(13) 0.044(2) 0.0077(14) I404 0.262(11) 0.066(4) 0.346(15) -0.095(6) 0.205(11) -0.083(6) I503 0.233(13) 0.068(5) 0.133(8) 0.023(5) 0.045(8) 0.033(6) I504 0.232(12) 0.064(5) 0.196(11) -0.025(6) -0.037(9) -0.037(6) Zn52 0.148(12) 0.032(5) 0.117(10) -0.002(5) -0.023(9) 0.005(6) C15A 0.08(2) 0.09(3) 0.22(4) -0.04(3) 0.02(3) -0.02(2) C323 0.122(18) 0.097(17) 0.110(16) 0.067(14) -0.010(12) 0.030(12) C322 0.122(18) 0.097(17) 0.110(16) 0.067(14) -0.010(12) 0.030(12) C4B 0.13(3) 0.22(4) 0.09(3) -0.03(3) -0.04(2) 0.01(3) C5B 0.11(3) 0.23(4) 0.07(3) -0.04(3) -0.05(2) 0.01(3) C6B 0.10(4) 0.24(4) 0.08(4) -0.03(3) -0.05(2) 0.03(4) C1B 0.10(4) 0.23(4) 0.10(4) -0.02(4) -0.05(3) 0.03(4) C2B 0.10(4) 0.23(4) 0.09(4) -0.03(3) -0.04(3) 0.03(4) C3B 0.11(4) 0.22(4) 0.09(4) -0.03(3) -0.04(3) 0.02(3) C7B 0.17(4) 0.21(4) 0.10(3) -0.02(3) 0.01(2) 0.01(3) C12B 0.17(4) 0.19(4) 0.07(3) -0.01(3) 0.03(2) -0.01(3) C11B 0.18(4) 0.19(4) 0.09(4) -0.01(3) 0.04(3) 0.00(4) C10B 0.17(5) 0.19(4) 0.09(4) -0.01(3) 0.04(3) 0.00(3) C9B 0.18(4) 0.18(4) 0.10(4) -0.01(3) 0.04(3) -0.01(3) C8B 0.17(4) 0.19(4) 0.11(3) -0.01(3) 0.02(3) 0.01(3) O3B 0.16(4) 0.18(5) 0.05(3) 0.00(3) 0.03(2) -0.02(3) O2B 0.17(4) 0.16(5) 0.12(4) 0.00(3) 0.00(3) 0.02(4) O1B 0.12(5) 0.29(7) 0.07(4) -0.03(4) -0.04(3) 0.00(5) C13B 0.12(4) 0.23(4) 0.07(4) -0.03(3) -0.04(3) 0.01(4) C15B 0.18(5) 0.20(7) 0.04(4) 0.03(4) 0.03(3) -0.05(5) C14B 0.22(8) 0.17(8) 0.13(4) 0.00(5) -0.01(4) -0.01(7) 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 0.0361 -1 0 0 0.0399 2 1 -2 0.1054 -2 -1 2 0.0910 1 -1 2 0.0919 0 1 -2 0.1237 0 0 -1 0.0780 0 0 1 0.0658 1 2 2 0.1119 1 2 -2 0.1193 -1 -2 0 0.1061 0 -1 -2 0.1048 -1 -2 2 0.0981 1 0 2 0.0538 -1 0 -2 0.0675 1 -2 -2 0.0956 -1 2 2 0.1041 1 0 -2 0.0780 -1 0 2 0.0645 1 -1 -1 0.0883 -1 1 1 0.0985 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 I402 Zn41 I401 124.9(6) . . ? N311 Zn41 I402 111.2(7) 4 . ? N311 Zn41 I401 103.5(6) 4 . ? N301 Zn41 I402 106.5(7) . . ? N301 Zn41 I401 113.7(7) . . ? N301 Zn41 N311 92.1(6) . 4 ? I409 Zn45 I410 124.7(5) . . ? N323 Zn45 I409 113.1(6) 4_565 . ? N323 Zn45 I410 103.9(6) 4_565 . ? N317 Zn45 I409 106.2(7) . . ? N317 Zn45 I410 109.4(6) . . ? N317 Zn45 N323 95.8(6) . 4_565 ? I312 Zn36 I311 126.8(4) . . ? N319 Zn36 I312 109.2(6) . . ? N319 Zn36 I311 103.2(6) . . ? N319 Zn36 N318 102.1(6) . . ? N318 Zn36 I312 107.9(6) . . ? N318 Zn36 I311 105.1(6) . . ? I405 Zn43 I406 122.6(10) . . ? N307 Zn43 I405 109.5(10) . . ? N307 Zn43 I406 106.4(9) . . ? N307 Zn43 N306 103.9(8) . . ? N306 Zn43 I405 108.6(9) . . ? N306 Zn43 I406 104.2(9) . . ? I308 Zn34 I307 121.3(4) . . ? N313 Zn34 I307 109.1(6) . . ? N313 Zn34 I308 106.7(6) . . ? N312 Zn34 I307 103.4(6) . . ? N312 Zn34 I308 112.2(7) . . ? N312 Zn34 N313 102.6(7) . . ? I303 Zn32 I304 120.8(7) . . ? N305 Zn32 I303 109.0(7) . . ? N305 Zn32 I304 106.6(7) . . ? N324 Zn32 I303 107.7(9) 1_544 . ? N324 Zn32 I304 106.4(8) 1_544 . ? N324 Zn32 N305 105.3(9) 1_544 . ? C307 N304 C308 114.1(10) . . ? C324 N309 C325 113.3(13) . . ? C306 N302 C308 115.9(10) . . ? C360 N321 C361 113.1(14) . . ? C329 N311 Zn41 120.6(13) . 4_656 ? C329 N311 Zn31 123.4(13) . 4_656 ? C330 N311 Zn41 121.9(11) . 4_656 ? C330 N311 C329 117.4(14) . . ? C330 N311 Zn31 119.1(11) . 4_656 ? C343 N316 C344 115.7(12) . . ? C362 N320 C360 114.9(13) . . ? C307 N303 C306 114.2(10) . . ? C305 N301 Zn41 114.8(10) . . ? C305 N301 Zn31 121.6(10) . . ? C301 N301 Zn41 124.9(10) . . ? C301 N301 C305 118.5(12) . . ? C301 N301 Zn31 119.6(9) . . ? N309 C325 C327 115.9(14) . . ? N310 C325 N309 126.6(12) . . ? N310 C325 C327 117.5(12) . . ? C342 N315 C343 114.5(12) . . ? C342 N314 C344 113.8(11) . . ? C326 N308 C324 115.0(13) . . ? N321 C361 C363 116.3(15) . . ? N322 C361 N321 127.0(13) . . ? N322 C361 C363 116.7(13) . . ? C312 N305 Zn32 118.4(12) . . ? C312 N305 Zn42 116.9(12) . . ? C312 N305 Zn52 142.8(12) . . ? C311 N305 Zn32 123.1(12) . . ? C311 N305 C312 118.2(13) . . ? C311 N305 Zn42 124.9(12) . . ? C311 N305 Zn52 98.0(11) . . ? C325 N310 C326 114.5(13) . . ? C319 N307 Zn43 126.1(16) . . ? C319 N307 C423 112(2) . . ? C319 N307 Zn33 124.0(16) . . ? C319 N307 Zn53 114.3(16) . . ? C319 N307 C323 119.2(16) . . ? C423 N307 Zn43 115.1(16) . . ? C323 N307 Zn33 114.5(13) . . ? C355 N319 Zn36 125.8(14) . . ? C355 N319 C359 118.7(15) . . ? C355 N319 Zn46 118.8(14) . . ? C355 N319 Zn56 99.5(19) . . ? C359 N319 Zn36 115.5(12) . . ? C359 N319 Zn46 122.4(13) . . ? C359 N319 Zn56 141.6(18) . . ? C365 N323 Zn45 119.4(15) . 4_666 ? C365 N323 Zn35 124.7(15) . 4_666 ? C365 N323 Zn55 135(2) . 4_666 ? C366 N323 Zn45 120.5(12) . 4_666 ? C366 N323 C365 119.7(17) . . ? C366 N323 Zn35 115.3(12) . 4_666 ? C366 N323 Zn55 105.1(17) . 4_666 ? C348 N317 Zn45 122.4(10) . . ? C348 N317 Zn35 122.3(10) . . ? C348 N317 Zn55 123(2) . . ? C347 N317 Zn45 120.1(10) . . ? C347 N317 C348 116.7(12) . . ? C347 N317 Zn35 120.9(10) . . ? C347 N317 Zn55 119(2) . . ? C361 N322 C362 114.0(14) . . ? N302 C306 N303 125.5(10) . . ? N302 C306 C303 117.0(11) . . ? N303 C306 C303 116.8(10) . . ? C314 N306 Zn43 121.1(10) . . ? C314 N306 C318 117.1(12) . . ? C314 N306 Zn33 123.2(10) . . ? C314 N306 Zn53 127.7(10) . . ? C318 N306 Zn43 121.7(11) . . ? C318 N306 Zn33 119.7(10) . . ? C318 N306 Zn53 114.0(11) . . ? N309 C324 C321 118.5(15) . . ? N308 C324 N309 125.0(12) . . ? N308 C324 C321 116.4(13) . . ? C328 C327 C325 122.5(13) . . ? C328 C327 C331 116.9(15) . . ? C331 C327 C325 120.5(16) . . ? C337 N313 Zn34 115.5(13) . . ? C337 N313 Zn44 127.3(14) . . ? C337 N313 Zn54 113.9(14) . . ? C341 N313 Zn34 124.7(12) . . ? C341 N313 C337 119.5(15) . . ? C341 N313 Zn44 112.7(12) . . ? C341 N313 Zn54 126.6(13) . . ? N321 C360 N320 124.8(13) . . ? N321 C360 C357 117.8(15) . . ? N320 C360 C357 117.4(13) . . ? C356 C357 C360 121.1(14) . . ? C356 C357 C358 116.5(16) . . ? C358 C357 C360 122.4(17) . . ? C354 N318 Zn36 120.2(10) . . ? C354 N318 C350 116.9(13) . . ? C354 N318 Zn46 124.9(11) . . ? C354 N318 Zn56 133.1(19) . . ? C350 N318 Zn36 122.8(10) . . ? C350 N318 Zn46 117.5(11) . . ? C350 N318 Zn56 104.4(17) . . ? Zn32 N324 Zn42 1.3(6) 1_566 1_566 ? Zn32 N324 Zn52 23.3(5) 1_566 1_566 ? C368 N324 Zn32 120.1(18) . 1_566 ? C368 N324 C372 115.6(19) . . ? C368 N324 Zn42 121.4(17) . 1_566 ? C368 N324 Zn52 99.9(16) . 1_566 ? C372 N324 Zn32 124.4(14) . 1_566 ? C372 N324 Zn42 123.0(14) . 1_566 ? C372 N324 Zn52 142.7(13) . 1_566 ? N304 C308 N302 123.0(11) . . ? N304 C308 C316 119.0(11) . . ? N302 C308 C316 117.9(11) . . ? C313 C309 C307 122.0(12) . . ? C310 C309 C307 121.9(12) . . ? C310 C309 C313 116.0(12) . . ? C317 C316 C308 120.3(12) . . ? C315 C316 C308 120.5(12) . . ? C315 C316 C317 119.2(12) . . ? C304 C303 C306 119.9(12) . . ? C304 C303 C302 118.9(12) . . ? C302 C303 C306 121.1(12) . . ? C320 C321 C324 120.7(14) . . ? C320 C321 C422 103(3) . . ? C320 C321 C322 116.1(17) . . ? C422 C321 C324 124(2) . . ? C322 C321 C324 122.8(19) . . ? N304 C307 C309 115.0(11) . . ? N303 C307 N304 126.7(11) . . ? N303 C307 C309 118.3(11) . . ? N323 C365 H365 119.0 . . ? N323 C365 C364 122(2) . . ? C364 C365 H365 119.0 . . ? C364 C363 C361 121.6(13) . . ? C367 C363 C361 119.4(18) . . ? C367 C363 C364 118.9(16) . . ? N316 C344 N314 124.7(13) . . ? N316 C344 C352 115.6(12) . . ? N314 C344 C352 119.6(12) . . ? C353 C352 C344 123.0(13) . . ? C353 C352 C351 116.4(14) . . ? C351 C352 C344 120.6(13) . . ? N311 C329 H329 120.2 . . ? N311 C329 C328 119.5(16) . . ? C328 C329 H329 120.2 . . ? C303 C304 H304 120.7 . . ? C303 C304 C305 118.6(13) . . ? C305 C304 H304 120.7 . . ? C365 C364 C363 118.8(16) . . ? C365 C364 H364 120.6 . . ? C363 C364 H364 120.6 . . ? N316 C343 N315 123.9(12) . . ? N316 C343 C345 119.4(12) . . ? N315 C343 C345 116.2(12) . . ? C345 C349 H349 120.3 . . ? C345 C349 C348 119.4(13) . . ? C348 C349 H349 120.3 . . ? C357 C356 H356 119.6 . . ? C357 C356 C355 120.7(16) . . ? C355 C356 H356 119.6 . . ? N305 C312 H312 118.3 . . ? N305 C312 C313 123.3(16) . . ? C313 C312 H312 118.3 . . ? C336 N312 Zn34 125.4(13) . . ? C336 N312 Zn44 114.8(13) . . ? C336 N312 Zn54 124.9(15) . . ? C332 N312 Zn34 116.7(16) . . ? C332 N312 C336 117.9(18) . . ? C332 N312 Zn44 126.9(15) . . ? C332 N312 Zn54 116.8(17) . . ? C338 C339 C342 120.9(14) . . ? C338 C339 C340 115.4(14) . . ? C340 C339 C342 123.7(15) . . ? N306 C314 H314 117.6 . . ? N306 C314 C315 124.8(14) . . ? C315 C314 H314 117.6 . . ? C349 C345 C343 121.7(12) . . ? C349 C345 C346 118.7(12) . . ? C346 C345 C343 119.5(13) . . ? C303 C302 H302 120.6 . . ? C301 C302 C303 118.8(14) . . ? C301 C302 H302 120.6 . . ? N308 C326 N310 125.6(17) . . ? N308 C326 C334 116.3(15) . . ? N310 C326 C334 118.0(14) . . ? C327 C328 C329 123.2(15) . . ? C327 C328 H328 118.4 . . ? C329 C328 H328 118.4 . . ? N306 C318 H318 117.5 . . ? N306 C318 C317 124.9(14) . . ? C317 C318 H318 117.5 . . ? N315 C342 N314 126.9(12) . . ? N315 C342 C339 115.9(13) . . ? N314 C342 C339 117.1(12) . . ? N305 C311 H311 118.9 . . ? N305 C311 C310 122.1(15) . . ? C310 C311 H311 118.9 . . ? C352 C353 H353 119.9 . . ? C354 C353 C352 120.2(14) . . ? C354 C353 H353 119.9 . . ? C321 C320 H320 118.4 . . ? C321 C320 C319 123.2(18) . . ? C319 C320 H320 118.4 . . ? C335 C334 C326 121.7(16) . . ? C335 C334 C333 116.5(19) . . ? C333 C334 C326 121.6(17) . . ? C309 C313 H313 120.3 . . ? C312 C313 C309 119.4(16) . . ? C312 C313 H313 120.3 . . ? N318 C354 C353 123.1(14) . . ? N318 C354 H354 118.4 . . ? C353 C354 H354 118.4 . . ? C352 C351 H351 120.6 . . ? C350 C351 C352 118.8(14) . . ? C350 C351 H351 120.6 . . ? N319 C355 C356 121.3(19) . . ? N319 C355 H355 119.3 . . ? C356 C355 H355 119.3 . . ? C327 C331 H331 120.6 . . ? C327 C331 C330 118.9(19) . . ? C330 C331 H331 120.6 . . ? N313 C337 H337 119.3 . . ? N313 C337 C338 121.4(18) . . ? C338 C337 H337 119.3 . . ? C309 C310 C311 120.7(15) . . ? C309 C310 H310 119.7 . . ? C311 C310 H310 119.7 . . ? C357 C358 H358 120.1 . . ? C357 C358 C359 120(2) . . ? C359 C358 H358 120.1 . . ? C316 C317 H317 121.8 . . ? C318 C317 C316 116.4(14) . . ? C318 C317 H317 121.8 . . ? N301 C305 C304 121.3(14) . . ? N301 C305 H305 119.3 . . ? C304 C305 H305 119.3 . . ? C316 C315 H315 121.2 . . ? C314 C315 C316 117.5(14) . . ? C314 C315 H315 121.2 . . ? C345 C346 H346 121.4 . . ? C347 C346 C345 117.1(14) . . ? C347 C346 H346 121.4 . . ? N311 C330 C331 123.7(17) . . ? N311 C330 H330 118.1 . . ? C331 C330 H330 118.1 . . ? C339 C338 C337 122.8(17) . . ? C339 C338 H338 118.6 . . ? C337 C338 H338 118.6 . . ? N313 C341 H341 119.3 . . ? N313 C341 C340 121.4(17) . . ? C340 C341 H341 119.3 . . ? N319 C359 C358 122.5(18) . . ? N319 C359 H359 118.8 . . ? C358 C359 H359 118.8 . . ? N318 C350 H350 117.8 . . ? C351 C350 N318 124.5(13) . . ? C351 C350 H350 117.8 . . ? N307 C319 C320 119(2) . . ? N307 C319 H319 120.7 . . ? C320 C319 H319 120.7 . . ? C369 C370 C362 119.7(18) . . ? C371 C370 C362 121.8(18) . . ? C371 C370 C369 118(2) . . ? N320 C362 C370 117.0(15) . . ? N322 C362 N320 126.0(17) . . ? N322 C362 C370 117.0(15) . . ? N301 C301 C302 123.8(14) . . ? N301 C301 H301 118.1 . . ? C302 C301 H301 118.1 . . ? C370 C369 H369 122.3 . . ? C370 C369 C368 115(2) . . ? C368 C369 H369 122.3 . . ? N312 C336 H336 119.5 . . ? N312 C336 C335 120.9(17) . . ? C335 C336 H336 119.5 . . ? N317 C348 C349 122.5(14) . . ? N317 C348 H348 118.7 . . ? C349 C348 H348 118.7 . . ? C334 C335 C336 120.8(19) . . ? C334 C335 H335 119.6 . . ? C336 C335 H335 119.6 . . ? N324 C368 C369 126(2) . . ? N324 C368 H368 117.0 . . ? C369 C368 H368 117.0 . . ? C12A O3A C15A 118(3) . . ? C339 C340 C341 119.1(18) . . ? C339 C340 H340 120.5 . . ? C341 C340 H340 120.5 . . ? N317 C347 C346 125.0(14) . . ? N317 C347 H347 117.5 . . ? C346 C347 H347 117.5 . . ? C8A O2A C14A 119(3) . . ? N312 C332 H332 118.0 . . ? N312 C332 C333 124(2) . . ? C333 C332 H332 118.0 . . ? C363 C367 H367 120.7 . . ? C363 C367 C366 119(2) . . ? C366 C367 H367 120.7 . . ? C370 C371 H371 119.5 . . ? C372 C371 C370 121(2) . . ? C372 C371 H371 119.5 . . ? C334 C333 H333 120.4 . . ? C332 C333 C334 119.1(19) . . ? C332 C333 H333 120.4 . . ? N324 C372 H372 118.4 . . ? C371 C372 N324 123(2) . . ? C371 C372 H372 118.4 . . ? C3A C4A C7A 119.9(16) . . ? C3A C4A C5A 119.6(17) . . ? C5A C4A C7A 120.5(17) . . ? N323 C366 C367 122(2) . . ? N323 C366 H366 119.2 . . ? N323 C366 Zn55 45.1(13) . 4_666 ? C367 C366 H366 119.2 . . ? C367 C366 Zn55 166(2) . 4_666 ? C4A C3A H3A 119.8 . . ? C4A C3A C2A 120(2) . . ? C2A C3A H3A 119.8 . . ? C12A C7A C4A 120.4(17) . . ? C12A C7A C8A 119.6(18) . . ? C8A C7A C4A 119.9(18) . . ? C2A C1A H1A 120.4 . . ? C6A C1A H1A 120.4 . . ? C6A C1A C2A 119.1(19) . . ? C13A O1A H1AA 109.5 . . ? C4A C5A C13A 118.6(16) . . ? C6A C5A C4A 119.1(12) . . ? C6A C5A C13A 122.3(16) . . ? C7A C12A O3A 117.2(17) . . ? C11A C12A O3A 123(2) . . ? C11A C12A C7A 120(2) . . ? C8A C9A H9A 119.3 . . ? C10A C9A H9A 119.3 . . ? C10A C9A C8A 121(3) . . ? C7A C8A O2A 116.0(17) . . ? C7A C8A C9A 119(2) . . ? C9A C8A O2A 125(2) . . ? C3A C2A H2A 119.9 . . ? C1A C2A C3A 120(2) . . ? C1A C2A H2A 119.9 . . ? C1A C6A C5A 121.5(14) . . ? C1A C6A H6A 119.3 . . ? C5A C6A H6A 119.3 . . ? C321 C422 H422 121.0 . . ? C321 C422 C423 118(3) . . ? C423 C422 H422 121.0 . . ? N307 C423 C422 122(3) . . ? N307 C423 H423 119.0 . . ? C422 C423 H423 119.0 . . ? 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 . . ? C12A C11A H11A 119.2 . . ? C10A C11A C12A 122(3) . . ? C10A C11A H11A 119.2 . . ? C9A C10A H10A 120.8 . . ? C11A C10A C9A 118(3) . . ? C11A C10A H10A 120.8 . . ? O1A C13A C5A 112.6(17) . . ? O1A C13A H13A 109.1 . . ? O1A C13A H13B 109.1 . . ? C5A C13A H13A 109.1 . . ? C5A C13A H13B 109.1 . . ? H13A C13A H13B 107.8 . . ? N319 Zn46 N318 102.2(7) . . ? N319 Zn46 I412 107.7(7) . . ? N319 Zn46 I411 109.8(7) . . ? N318 Zn46 I412 103.2(6) . . ? N318 Zn46 I411 107.9(7) . . ? I412 Zn46 I411 123.8(6) . . ? N323 Zn35 N317 98.3(6) 4_565 . ? N323 Zn35 I309 104.7(7) 4_565 . ? N323 Zn35 I310 105.4(7) 4_565 . ? N317 Zn35 I309 104.7(7) . . ? N317 Zn35 I310 108.9(6) . . ? I309 Zn35 I310 130.3(5) . . ? N311 Zn31 N301 101.8(5) 4 . ? N311 Zn31 I301 109.0(5) 4 . ? N311 Zn31 I302 110.3(5) 4 . ? N301 Zn31 I301 104.8(5) . . ? N301 Zn31 I302 104.0(5) . . ? I302 Zn31 I301 124.3(3) . . ? N307 Zn33 N306 104.9(8) . . ? N307 Zn33 I305 112.8(8) . . ? N307 Zn33 I306 103.6(8) . . ? N306 Zn33 I305 107.9(7) . . ? N306 Zn33 I306 101.2(8) . . ? I305 Zn33 I306 124.4(8) . . ? N313 Zn44 I407 114.3(7) . . ? N313 Zn44 I408 102.3(7) . . ? N312 Zn44 N313 102.8(7) . . ? N312 Zn44 I407 111.8(7) . . ? N312 Zn44 I408 102.4(7) . . ? I407 Zn44 I408 121.1(5) . . ? N307 Zn53 I505 98.5(10) . . ? N307 Zn53 I506 112.0(12) . . ? N306 Zn53 N307 96.7(10) . . ? N306 Zn53 I505 103.2(9) . . ? N306 Zn53 I506 112.2(11) . . ? I505 Zn53 I506 129.0(14) . . ? N305 Zn42 I403 113.7(9) . . ? N305 Zn42 I404 102.5(8) . . ? N324 Zn42 N305 100.8(11) 1_544 . ? N324 Zn42 I403 107.7(9) 1_544 . ? N324 Zn42 I404 109.9(9) 1_544 . ? I403 Zn42 I404 120.5(9) . . ? N319 Zn56 N318 84(2) . . ? N319 Zn56 I512 108(3) . . ? N319 Zn56 I511 137(5) . . ? N318 Zn56 I512 92(3) . . ? N318 Zn56 I511 127(6) . . ? I512 Zn56 I511 100(3) . . ? N305 Zn52 N324 87.6(7) . 1_544 ? N305 Zn52 I503 100.7(7) . . ? N305 Zn52 I504 123.3(7) . . ? N324 Zn52 I503 87.1(7) 1_544 . ? N324 Zn52 I504 124.9(8) 1_544 . ? I504 Zn52 I503 123.2(7) . . ? N313 Zn54 I508 109.0(16) . . ? N313 Zn54 I507 107.5(17) . . ? N312 Zn54 N313 94.5(17) . . ? N312 Zn54 I508 99.3(19) . . ? N312 Zn54 I507 104(2) . . ? I508 Zn54 I507 134.7(18) . . ? N323 Zn55 N317 105(2) 4_565 . ? N323 Zn55 C366 29.9(11) 4_565 4_565 ? N323 Zn55 I510 119(2) 4_565 . ? N323 Zn55 I509 108(2) 4_565 . ? N317 Zn55 C366 105(2) . 4_565 ? N317 Zn55 I510 106(2) . . ? N317 Zn55 I509 93.6(18) . . ? C366 Zn55 I510 90.8(18) 4_565 . ? I509 Zn55 I510 121(3) . . ? 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 . . ? N307 C323 H323 118.7 . . ? N307 C323 C322 123(2) . . ? C322 C323 H323 118.7 . . ? C321 C322 C323 117(3) . . ? C321 C322 H322 121.4 . . ? C323 C322 H322 121.4 . . ? C5B C4B C3B 120.0 . . ? C5B C4B C7B 119.6(16) . . ? C3B C4B C7B 120.2(15) . . ? C4B C5B C13B 118(2) . . ? C6B C5B C4B 120.0 . . ? C6B C5B C13B 122(2) . . ? C5B C6B H6B 120.0 . . ? C5B C6B C1B 120.0 . . ? C1B C6B H6B 120.0 . . ? C6B C1B H1B 120.0 . . ? C6B C1B C2B 120.0 . . ? C2B C1B H1B 120.0 . . ? C1B C2B H2B 120.0 . . ? C3B C2B C1B 120.0 . . ? C3B C2B H2B 120.0 . . ? C4B C3B H3B 120.0 . . ? C2B C3B C4B 120.0 . . ? C2B C3B H3B 120.0 . . ? C12B C7B C4B 119.8(16) . . ? C12B C7B C8B 120.0 . . ? C8B C7B C4B 118.7(16) . . ? C7B C12B C11B 120.0 . . ? O3B C12B C7B 115(4) . . ? O3B C12B C11B 125(4) . . ? C12B C11B H11B 120.0 . . ? C12B C11B C10B 120.0 . . ? C10B C11B H11B 120.0 . . ? C11B C10B H10B 120.0 . . ? C9B C10B C11B 120.0 . . ? C9B C10B H10B 120.0 . . ? C10B C9B H9B 120.0 . . ? C10B C9B C8B 120.0 . . ? C8B C9B H9B 120.0 . . ? C9B C8B C7B 120.0 . . ? O2B C8B C7B 119(2) . . ? O2B C8B C9B 121(2) . . ? C12B O3B C15B 118(4) . . ? C8B O2B C14B 118(4) . . ? C13B O1B H1BA 109.5 . . ? C5B C13B H13C 109.3 . . ? C5B C13B H13D 109.3 . . ? O1B C13B C5B 112(3) . . ? O1B C13B H13C 109.3 . . ? O1B C13B H13D 109.3 . . ? H13C C13B H13D 107.9 . . ? O3B C15B H15D 109.5 . . ? O3B C15B H15E 109.5 . . ? O3B C15B H15F 109.5 . . ? H15D C15B H15E 109.5 . . ? H15D C15B H15F 109.5 . . ? H15E C15B H15F 109.5 . . ? O2B C14B H14D 109.5 . . ? O2B C14B H14E 109.5 . . ? O2B C14B H14F 109.5 . . ? H14D C14B H14E 109.5 . . ? H14D C14B H14F 109.5 . . ? H14E C14B H14F 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 I312 Zn36 2.521(9) . ? I402 Zn41 2.479(12) . ? I409 Zn45 2.494(10) . ? I401 Zn41 2.509(12) . ? I405 Zn43 2.524(12) . ? I307 Zn34 2.545(8) . ? I410 Zn45 2.571(9) . ? I311 Zn36 2.556(9) . ? I308 Zn34 2.533(7) . ? I303 Zn32 2.521(10) . ? I304 Zn32 2.531(10) . ? I406 Zn43 2.567(14) . ? Zn41 N311 2.318(18) 4 ? Zn41 N301 2.083(15) . ? Zn45 N323 2.127(17) 4_565 ? Zn45 N317 2.069(13) . ? Zn36 N319 2.042(14) . ? Zn36 N318 2.085(14) . ? Zn43 N307 2.03(2) . ? Zn43 N306 2.055(19) . ? Zn34 N313 2.089(16) . ? Zn34 N312 2.05(2) . ? Zn32 N305 2.108(15) . ? Zn32 N324 1.94(3) 1_544 ? N304 C308 1.346(16) . ? N304 C307 1.342(15) . ? N309 C325 1.345(17) . ? N309 C324 1.335(18) . ? N302 C306 1.296(15) . ? N302 C308 1.365(16) . ? N321 C361 1.374(18) . ? N321 C360 1.334(18) . ? N311 C329 1.34(2) . ? N311 C330 1.29(2) . ? N311 Zn31 1.959(15) 4_656 ? N316 C344 1.340(17) . ? N316 C343 1.328(17) . ? N320 C360 1.35(2) . ? N320 C362 1.34(2) . ? N303 C306 1.346(15) . ? N303 C307 1.307(16) . ? N301 C305 1.336(18) . ? N301 C301 1.322(19) . ? N301 Zn31 2.127(12) . ? C325 N310 1.294(19) . ? C325 C327 1.507(18) . ? N315 C343 1.362(16) . ? N315 C342 1.323(18) . ? N314 C344 1.353(18) . ? N314 C342 1.325(18) . ? N308 C324 1.33(2) . ? N308 C326 1.312(19) . ? C361 N322 1.30(2) . ? C361 C363 1.495(19) . ? N305 C312 1.32(2) . ? N305 C311 1.28(2) . ? N305 Zn42 2.108(16) . ? N305 Zn52 2.151(16) . ? N310 C326 1.330(19) . ? N307 C319 1.27(2) . ? N307 C423 1.32(3) . ? N307 Zn33 2.016(18) . ? N307 Zn53 2.16(3) . ? N307 C323 1.32(3) . ? N319 C355 1.27(2) . ? N319 C359 1.30(3) . ? N319 Zn46 2.056(16) . ? N319 Zn56 2.36(10) . ? N323 C365 1.33(2) . ? N323 C366 1.30(3) . ? N323 Zn35 2.027(16) 4_666 ? N323 Zn55 1.84(6) 4_666 ? N317 C348 1.350(18) . ? N317 C347 1.31(2) . ? N317 Zn35 2.090(13) . ? N317 Zn55 2.08(2) . ? N322 C362 1.33(2) . ? C306 C303 1.493(16) . ? N306 C314 1.313(19) . ? N306 C318 1.334(19) . ? N306 Zn33 2.044(15) . ? N306 Zn53 2.15(3) . ? C324 C321 1.472(19) . ? C327 C328 1.32(2) . ? C327 C331 1.34(2) . ? N313 C337 1.30(2) . ? N313 C341 1.29(2) . ? N313 Zn44 2.093(15) . ? N313 Zn54 2.24(5) . ? C360 C357 1.47(2) . ? C357 C356 1.33(2) . ? C357 C358 1.35(2) . ? N318 C354 1.338(19) . ? N318 C350 1.343(19) . ? N318 Zn46 2.067(16) . ? N318 Zn56 2.43(13) . ? N324 C368 1.30(3) . ? N324 C372 1.35(3) . ? N324 Zn42 2.07(3) 1_566 ? N324 Zn52 2.49(3) 1_566 ? C308 C316 1.462(17) . ? C309 C307 1.504(16) . ? C309 C313 1.37(2) . ? C309 C310 1.36(2) . ? C316 C317 1.42(2) . ? C316 C315 1.385(19) . ? C303 C304 1.37(2) . ? C303 C302 1.381(19) . ? C321 C320 1.34(2) . ? C321 C422 1.39(3) . ? C321 C322 1.40(3) . ? C365 H365 0.9500 . ? C365 C364 1.38(2) . ? C363 C364 1.38(2) . ? C363 C367 1.34(2) . ? C344 C352 1.457(19) . ? C352 C353 1.38(2) . ? C352 C351 1.440(19) . ? C329 H329 0.9500 . ? C329 C328 1.36(2) . ? C304 H304 0.9500 . ? C304 C305 1.394(19) . ? C364 H364 0.9500 . ? C343 C345 1.477(18) . ? C349 H349 0.9500 . ? C349 C345 1.370(19) . ? C349 C348 1.37(2) . ? C356 H356 0.9500 . ? C356 C355 1.44(2) . ? C312 H312 0.9500 . ? C312 C313 1.35(2) . ? N312 C336 1.32(3) . ? N312 C332 1.30(3) . ? N312 Zn44 2.04(2) . ? N312 Zn54 2.16(7) . ? C339 C342 1.481(19) . ? C339 C338 1.35(2) . ? C339 C340 1.37(2) . ? C314 H314 0.9500 . ? C314 C315 1.380(18) . ? C345 C346 1.39(2) . ? C302 H302 0.9500 . ? C302 C301 1.34(2) . ? C326 C334 1.52(3) . ? C328 H328 0.9500 . ? C318 H318 0.9500 . ? C318 C317 1.37(2) . ? C311 H311 0.9500 . ? C311 C310 1.37(2) . ? C353 H353 0.9500 . ? C353 C354 1.36(2) . ? C320 H320 0.9500 . ? C320 C319 1.43(2) . ? C334 C335 1.36(2) . ? C334 C333 1.38(2) . ? C313 H313 0.9500 . ? C354 H354 0.9500 . ? C351 H351 0.9500 . ? C351 C350 1.33(2) . ? C355 H355 0.9500 . ? C331 H331 0.9500 . ? C331 C330 1.39(2) . ? C337 H337 0.9500 . ? C337 C338 1.37(2) . ? C310 H310 0.9500 . ? C358 H358 0.9500 . ? C358 C359 1.41(3) . ? C317 H317 0.9500 . ? C305 H305 0.9500 . ? C315 H315 0.9500 . ? C346 H346 0.9500 . ? C346 C347 1.38(2) . ? C330 H330 0.9500 . ? C338 H338 0.9500 . ? C341 H341 0.9500 . ? C341 C340 1.43(2) . ? C359 H359 0.9500 . ? C350 H350 0.9500 . ? C319 H319 0.9500 . ? C370 C362 1.53(3) . ? C370 C369 1.39(3) . ? C370 C371 1.36(3) . ? C301 H301 0.9500 . ? C369 H369 0.9500 . ? C369 C368 1.41(3) . ? C336 H336 0.9500 . ? C336 C335 1.38(3) . ? C348 H348 0.9500 . ? C335 H335 0.9500 . ? C368 H368 0.9500 . ? O3A C12A 1.377(18) . ? O3A C15A 1.439(19) . ? C340 H340 0.9500 . ? C347 H347 0.9500 . ? O2A C8A 1.379(18) . ? O2A C14A 1.446(18) . ? C332 H332 0.9500 . ? C332 C333 1.36(3) . ? C367 H367 0.9500 . ? C367 C366 1.43(3) . ? C371 H371 0.9500 . ? C371 C372 1.34(3) . ? C333 H333 0.9500 . ? C372 H372 0.9500 . ? C4A C3A 1.385(16) . ? C4A C7A 1.501(17) . ? C4A C5A 1.395(15) . ? C366 H366 0.9500 . ? C366 Zn55 2.51(6) 4_666 ? C3A H3A 0.9500 . ? C3A C2A 1.388(16) . ? C7A C12A 1.373(16) . ? C7A C8A 1.375(16) . ? C1A H1A 0.9500 . ? C1A C2A 1.382(16) . ? C1A C6A 1.378(17) . ? O1A H1AA 0.8400 . ? O1A C13A 1.423(17) . ? C5A C6A 1.386(16) . ? C5A C13A 1.503(18) . ? C12A C11A 1.370(16) . ? C9A H9A 0.9500 . ? C9A C8A 1.375(16) . ? C9A C10A 1.366(17) . ? C2A H2A 0.9500 . ? C6A H6A 0.9500 . ? C422 H422 0.9500 . ? C422 C423 1.40(3) . ? C423 H423 0.9500 . ? C14A H14A 0.9800 . ? C14A H14B 0.9800 . ? C14A H14C 0.9800 . ? C11A H11A 0.9500 . ? C11A C10A 1.362(17) . ? C10A H10A 0.9500 . ? C13A H13A 0.9900 . ? C13A H13B 0.9900 . ? I412 Zn46 2.523(11) . ? Zn46 I411 2.549(12) . ? I309 Zn35 2.506(10) . ? Zn35 I310 2.527(9) . ? I301 Zn31 2.533(6) . ? Zn31 I302 2.528(7) . ? I305 Zn33 2.518(11) . ? Zn33 I306 2.573(13) . ? I407 Zn44 2.534(11) . ? Zn44 I408 2.540(13) . ? I505 Zn53 2.520(13) . ? Zn53 I506 2.573(15) . ? I403 Zn42 2.523(13) . ? Zn42 I404 2.529(13) . ? I512 Zn56 2.522(18) . ? Zn56 I511 2.551(19) . ? I503 Zn52 2.532(13) . ? I504 Zn52 2.506(14) . ? I508 Zn54 2.541(17) . ? I507 Zn54 2.546(17) . ? I510 Zn55 2.554(18) . ? I509 Zn55 2.504(18) . ? C15A H15A 0.9800 . ? C15A H15B 0.9800 . ? C15A H15C 0.9800 . ? C323 H323 0.9500 . ? C323 C322 1.41(3) . ? C322 H322 0.9500 . ? C4B C5B 1.3900 . ? C4B C3B 1.3900 . ? C4B C7B 1.50(2) . ? C5B C6B 1.3900 . ? C5B C13B 1.508(17) . ? C6B H6B 0.9500 . ? C6B C1B 1.3900 . ? C1B H1B 0.9500 . ? C1B C2B 1.3900 . ? C2B H2B 0.9500 . ? C2B C3B 1.3900 . ? C3B H3B 0.9500 . ? C7B C12B 1.3900 . ? C7B C8B 1.3900 . ? C12B C11B 1.3900 . ? C12B O3B 1.37(2) . ? C11B H11B 0.9500 . ? C11B C10B 1.3900 . ? C10B H10B 0.9500 . ? C10B C9B 1.3900 . ? C9B H9B 0.9500 . ? C9B C8B 1.3900 . ? C8B O2B 1.370(17) . ? O3B C15B 1.43(2) . ? O2B C14B 1.43(2) . ? O1B H1BA 0.8400 . ? O1B C13B 1.42(2) . ? C13B H13C 0.9900 . ? C13B H13D 0.9900 . ? C15B H15D 0.9800 . ? C15B H15E 0.9800 . ? C15B H15F 0.9800 . ? C14B H14D 0.9800 . ? C14B H14E 0.9800 . ? C14B H14F 0.9800 . ? 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 Zn41 N311 C329 C328 -172.3(10) 4_656 . . . ? Zn41 N311 C330 C331 171.7(15) 4_656 . . . ? Zn41 N301 C305 C304 -168.4(16) . . . . ? Zn41 N301 C301 C302 166.9(18) . . . . ? Zn45 N323 C365 C364 -171.7(13) 4_666 . . . ? Zn45 N323 C366 C367 173.1(17) 4_666 . . . ? Zn45 N317 C348 C349 -168.3(16) . . . . ? Zn45 N317 C347 C346 164(2) . . . . ? Zn36 N319 C355 C356 -174.9(13) . . . . ? Zn36 N319 C359 C358 174.7(19) . . . . ? Zn36 N318 C354 C353 177.4(16) . . . . ? Zn36 N318 C350 C351 -175(2) . . . . ? Zn43 N307 C319 C320 -179.7(14) . . . . ? Zn43 N307 C423 C422 -179(5) . . . . ? Zn43 N306 C314 C315 178.4(15) . . . . ? Zn43 N306 C318 C317 -178.6(19) . . . . ? Zn34 N313 C337 C338 178.2(17) . . . . ? Zn34 N313 C341 C340 178.1(16) . . . . ? Zn34 N312 C336 C335 168.8(17) . . . . ? Zn34 N312 C332 C333 -173(2) . . . . ? Zn32 N305 C312 C313 173.8(18) . . . . ? Zn32 N305 C311 C310 -177.8(16) . . . . ? Zn32 N324 C368 C369 -179(2) 1_566 . . . ? Zn32 N324 C372 C371 176.1(19) 1_566 . . . ? N304 C308 C316 C317 5(3) . . . . ? N304 C308 C316 C315 -174.6(16) . . . . ? N309 C325 N310 C326 1(2) . . . . ? N309 C325 C327 C328 -9.2(19) . . . . ? N309 C325 C327 C331 171.0(14) . . . . ? N309 C324 C321 C320 -20(2) . . . . ? N309 C324 C321 C422 -155(4) . . . . ? N309 C324 C321 C322 152(2) . . . . ? N302 C306 C303 C304 4(2) . . . . ? N302 C306 C303 C302 -178.3(16) . . . . ? N302 C308 C316 C317 -175.4(17) . . . . ? N302 C308 C316 C315 5(2) . . . . ? N321 C361 N322 C362 5(2) . . . . ? N321 C361 C363 C364 -7(2) . . . . ? N321 C361 C363 C367 176.8(16) . . . . ? N321 C360 C357 C356 2(2) . . . . ? N321 C360 C357 C358 -177.7(18) . . . . ? N311 C329 C328 C327 1(2) . . . . ? N316 C344 C352 C353 1(3) . . . . ? N316 C344 C352 C351 -176.5(17) . . . . ? N316 C343 C345 C349 6(3) . . . . ? N316 C343 C345 C346 -178.7(18) . . . . ? N320 C360 C357 C356 179.4(14) . . . . ? N320 C360 C357 C358 0(2) . . . . ? N303 C306 C303 C304 174.7(15) . . . . ? N303 C306 C303 C302 -7(2) . . . . ? C325 N309 C324 N308 2(2) . . . . ? C325 N309 C324 C321 -174.6(12) . . . . ? C325 N310 C326 N308 -2(2) . . . . ? C325 N310 C326 C334 -178.7(14) . . . . ? C325 C327 C328 C329 175.0(13) . . . . ? C325 C327 C331 C330 -175.6(15) . . . . ? N315 C343 C345 C349 178.8(17) . . . . ? N315 C343 C345 C346 -6(3) . . . . ? N314 C344 C352 C353 -178.2(17) . . . . ? N314 C344 C352 C351 4(3) . . . . ? N308 C324 C321 C320 162.8(16) . . . . ? N308 C324 C321 C422 28(4) . . . . ? N308 C324 C321 C322 -25(3) . . . . ? N308 C326 C334 C335 -159.9(19) . . . . ? N308 C326 C334 C333 15(3) . . . . ? C361 N321 C360 N320 5.2(18) . . . . ? C361 N321 C360 C357 -177.1(11) . . . . ? C361 N322 C362 N320 -2(2) . . . . ? C361 N322 C362 C370 179.5(14) . . . . ? C361 C363 C364 C365 177.1(14) . . . . ? C361 C363 C367 C366 -175.6(18) . . . . ? N305 C312 C313 C309 6(3) . . . . ? N305 C311 C310 C309 3(3) . . . . ? N310 C325 C327 C328 168.4(14) . . . . ? N310 C325 C327 C331 -11(2) . . . . ? N310 C326 C334 C335 17(3) . . . . ? N310 C326 C334 C333 -167.8(19) . . . . ? N307 C323 C322 C321 -13(5) . . . . ? N323 C365 C364 C363 2(2) . . . . ? N322 C361 C363 C364 174.8(14) . . . . ? N322 C361 C363 C367 -1(2) . . . . ? C306 N302 C308 N304 -4(2) . . . . ? C306 N302 C308 C316 175.5(14) . . . . ? C306 N303 C307 N304 -4(2) . . . . ? C306 N303 C307 C309 176.0(14) . . . . ? C306 C303 C304 C305 178.7(17) . . . . ? C306 C303 C302 C301 -178.6(18) . . . . ? N306 C314 C315 C316 0(3) . . . . ? N306 C318 C317 C316 0(4) . . . . ? C324 N309 C325 N310 -1.6(19) . . . . ? C324 N309 C325 C327 175.7(11) . . . . ? C324 N308 C326 N310 3(2) . . . . ? C324 N308 C326 C334 179.4(14) . . . . ? C324 C321 C320 C319 176.2(17) . . . . ? C324 C321 C422 C423 -175(4) . . . . ? C324 C321 C322 C323 -172(3) . . . . ? C327 C325 N310 C326 -175.9(12) . . . . ? C327 C331 C330 N311 0(3) . . . . ? N313 C337 C338 C339 5(4) . . . . ? N313 C341 C340 C339 2(3) . . . . ? C360 N321 C361 N322 -6(2) . . . . ? C360 N321 C361 C363 176.1(11) . . . . ? C360 N320 C362 N322 2(2) . . . . ? C360 N320 C362 C370 179.9(13) . . . . ? C360 C357 C356 C355 173.6(15) . . . . ? C360 C357 C358 C359 -173.9(19) . . . . ? C357 C356 C355 N319 2(3) . . . . ? C357 C358 C359 N319 -1(4) . . . . ? C308 N304 C307 N303 6(2) . . . . ? C308 N304 C307 C309 -174.2(14) . . . . ? C308 N302 C306 N303 7(2) . . . . ? C308 N302 C306 C303 177.0(14) . . . . ? C308 C316 C317 C318 -179.3(19) . . . . ? C308 C316 C315 C314 179.2(16) . . . . ? C303 C304 C305 N301 1(3) . . . . ? C303 C302 C301 N301 -1(3) . . . . ? C321 C320 C319 N307 5(3) . . . . ? C321 C422 C423 N307 -14(9) . . . . ? C307 N304 C308 N302 -1(2) . . . . ? C307 N304 C308 C316 178.7(14) . . . . ? C307 N303 C306 N302 -3(2) . . . . ? C307 N303 C306 C303 -173.0(14) . . . . ? C307 C309 C313 C312 172.2(18) . . . . ? C307 C309 C310 C311 -176.2(17) . . . . ? C365 N323 C366 C367 0(3) . . . . ? C365 N323 C366 Zn55 -173(2) . . . 4_666 ? C363 C361 N322 C362 -177.4(13) . . . . ? C363 C367 C366 N323 -5(4) . . . . ? C363 C367 C366 Zn55 15(10) . . . 4_666 ? C344 N316 C343 N315 6(2) . . . . ? C344 N316 C343 C345 177.4(15) . . . . ? C344 N314 C342 N315 4(3) . . . . ? C344 N314 C342 C339 -175.7(15) . . . . ? C344 C352 C353 C354 -175.5(18) . . . . ? C344 C352 C351 C350 178(2) . . . . ? C352 C353 C354 N318 -2(3) . . . . ? C352 C351 C350 N318 -2(4) . . . . ? C329 N311 C330 C331 -5(3) . . . . ? C304 C303 C302 C301 0(3) . . . . ? C364 C363 C367 C366 8(3) . . . . ? C343 N316 C344 N314 -7(2) . . . . ? C343 N316 C344 C352 174.3(15) . . . . ? C343 N315 C342 N314 -5(3) . . . . ? C343 N315 C342 C339 174.9(15) . . . . ? C343 C345 C346 C347 178(2) . . . . ? C349 C345 C346 C347 -7(3) . . . . ? C356 C357 C358 C359 7(3) . . . . ? C312 N305 C311 C310 -3(3) . . . . ? N312 C336 C335 C334 8(4) . . . . ? N312 C332 C333 C334 2(4) . . . . ? C314 N306 C318 C317 0(3) . . . . ? C345 C349 C348 N317 0(3) . . . . ? C345 C346 C347 N317 9(4) . . . . ? C302 C303 C304 C305 1(3) . . . . ? C326 N308 C324 N309 -3(2) . . . . ? C326 N308 C324 C321 174.2(14) . . . . ? C326 C334 C335 C336 175(2) . . . . ? C326 C334 C333 C332 -179(2) . . . . ? C328 C327 C331 C330 5(3) . . . . ? C318 N306 C314 C315 -1(3) . . . . ? C342 N315 C343 N316 0(3) . . . . ? C342 N315 C343 C345 -172.5(15) . . . . ? C342 N314 C344 N316 2(2) . . . . ? C342 N314 C344 C352 -178.8(16) . . . . ? C342 C339 C338 C337 -179(2) . . . . ? C342 C339 C340 C341 175.6(19) . . . . ? C311 N305 C312 C313 -1(3) . . . . ? C353 C352 C351 C350 0(3) . . . . ? C320 C321 C422 C423 44(6) . . . . ? C320 C321 C322 C323 0(4) . . . . ? C313 C309 C307 N304 12(2) . . . . ? C313 C309 C307 N303 -167.9(17) . . . . ? C313 C309 C310 C311 1(3) . . . . ? C354 N318 C350 C351 2(4) . . . . ? C351 C352 C353 C354 2(3) . . . . ? C355 N319 C359 C358 -4(3) . . . . ? C331 C327 C328 C329 -5(2) . . . . ? C337 N313 C341 C340 4(3) . . . . ? C310 C309 C307 N304 -170.3(16) . . . . ? C310 C309 C307 N303 10(3) . . . . ? C310 C309 C313 C312 -5(3) . . . . ? C358 C357 C356 C355 -7(3) . . . . ? C317 C316 C315 C314 0(3) . . . . ? C305 N301 C301 C302 3(3) . . . . ? C315 C316 C317 C318 0(3) . . . . ? C330 N311 C329 C328 4(2) . . . . ? C338 C339 C342 N315 8(3) . . . . ? C338 C339 C342 N314 -171.9(18) . . . . ? C338 C339 C340 C341 -4(3) . . . . ? C341 N313 C337 C338 -7(3) . . . . ? C359 N319 C355 C356 4(3) . . . . ? C350 N318 C354 C353 0(3) . . . . ? C319 N307 C423 C422 -27(7) . . . . ? C319 N307 C323 C322 22(5) . . . . ? C370 C369 C368 N324 1(4) . . . . ? C370 C371 C372 N324 5(4) . . . . ? C362 N320 C360 N321 -3(2) . . . . ? C362 N320 C360 C357 178.9(12) . . . . ? C362 C370 C369 C368 -179.9(18) . . . . ? C362 C370 C371 C372 177(2) . . . . ? C301 N301 C305 C304 -3(3) . . . . ? C369 C370 C362 N320 20(3) . . . . ? C369 C370 C362 N322 -161.6(18) . . . . ? C369 C370 C371 C372 -3(4) . . . . ? C336 N312 C332 C333 6(4) . . . . ? C348 N317 C347 C346 -6(4) . . . . ? C348 C349 C345 C343 177.9(18) . . . . ? C348 C349 C345 C346 3(3) . . . . ? C335 C334 C333 C332 -4(4) . . . . ? C368 N324 C372 C371 -5(3) . . . . ? O3A C12A C11A C10A -179(2) . . . . ? C340 C339 C342 N315 -171.3(19) . . . . ? C340 C339 C342 N314 8(3) . . . . ? C340 C339 C338 C337 1(3) . . . . ? C347 N317 C348 C349 2(3) . . . . ? C332 N312 C336 C335 -10(3) . . . . ? C367 C363 C364 C365 -7(3) . . . . ? C371 C370 C362 N320 -159.6(18) . . . . ? C371 C370 C362 N322 19(3) . . . . ? C371 C370 C369 C368 0(3) . . . . ? C333 C334 C335 C336 0(3) . . . . ? C372 N324 C368 C369 1(3) . . . . ? C4A C3A C2A C1A -6(4) . . . . ? C4A C7A C12A O3A 1(2) . . . . ? C4A C7A C12A C11A -176(2) . . . . ? C4A C7A C8A O2A -4(3) . . . . ? C4A C7A C8A C9A 177(2) . . . . ? C4A C5A C6A C1A 1(4) . . . . ? C4A C5A C13A O1A -160(2) . . . . ? C366 N323 C365 C364 1(3) . . . . ? C3A C4A C7A C12A 107(2) . . . . ? C3A C4A C7A C8A -70(3) . . . . ? C3A C4A C5A C6A -1(4) . . . . ? C3A C4A C5A C13A -178(3) . . . . ? C7A C4A C3A C2A -176(2) . . . . ? C7A C4A C5A C6A 178(2) . . . . ? C7A C4A C5A C13A 1(4) . . . . ? C7A C12A C11A C10A -2(3) . . . . ? C5A C4A C3A C2A 3(4) . . . . ? C5A C4A C7A C12A -72(3) . . . . ? C5A C4A C7A C8A 111(3) . . . . ? C12A C7A C8A O2A 180(2) . . . . ? C12A C7A C8A C9A 0(2) . . . . ? C12A C11A C10A C9A 3(3) . . . . ? C8A C7A C12A O3A 178(2) . . . . ? C8A C7A C12A C11A 0.2(19) . . . . ? C8A C9A C10A C11A -2(3) . . . . ? C2A C1A C6A C5A -4(4) . . . . ? C6A C1A C2A C3A 6(4) . . . . ? C6A C5A C13A O1A 23(4) . . . . ? C422 C321 C320 C319 -41(3) . . . . ? C423 N307 C319 C320 31(4) . . . . ? C14A O2A C8A C7A -169(3) . . . . ? C14A O2A C8A C9A 10(4) . . . . ? C10A C9A C8A O2A -179(2) . . . . ? C10A C9A C8A C7A 1(3) . . . . ? C13A C5A C6A C1A 178(3) . . . . ? Zn46 N319 C355 C356 -174.2(14) . . . . ? Zn46 N319 C359 C358 173.7(19) . . . . ? Zn46 N318 C354 C353 171.5(16) . . . . ? Zn46 N318 C350 C351 -170(2) . . . . ? Zn35 N323 C365 C364 -172.3(12) 4_666 . . . ? Zn35 N323 C366 C367 174.4(18) 4_666 . . . ? Zn35 N317 C348 C349 -175.3(16) . . . . ? Zn35 N317 C347 C346 171(2) . . . . ? Zn31 N311 C329 C328 -172.6(10) 4_656 . . . ? Zn31 N311 C330 C331 172.2(15) 4_656 . . . ? Zn31 N301 C305 C304 -176.9(15) . . . . ? Zn31 N301 C301 C302 177.2(18) . . . . ? Zn33 N307 C319 C320 -178.7(14) . . . . ? Zn33 N307 C323 C322 -175(3) . . . . ? Zn33 N306 C314 C315 177.2(15) . . . . ? Zn33 N306 C318 C317 -177(2) . . . . ? Zn44 N313 C337 C338 -178.7(17) . . . . ? Zn44 N313 C341 C340 176.7(17) . . . . ? Zn44 N312 C336 C335 176.2(19) . . . . ? Zn44 N312 C332 C333 178(2) . . . . ? Zn53 N307 C319 C320 -179.6(16) . . . . ? Zn53 N306 C314 C315 166.2(16) . . . . ? Zn53 N306 C318 C317 -168(2) . . . . ? Zn42 N305 C312 C313 177.7(19) . . . . ? Zn42 N305 C311 C310 178.1(17) . . . . ? Zn42 N324 C368 C369 -179(2) 1_566 . . . ? Zn42 N324 C372 C371 176.0(19) 1_566 . . . ? Zn56 N319 C355 C356 -179(4) . . . . ? Zn56 N319 C359 C358 -179(5) . . . . ? Zn56 N318 C354 C353 150(4) . . . . ? Zn56 N318 C350 C351 -156(3) . . . . ? Zn52 N305 C312 C313 -166.7(18) . . . . ? Zn52 N305 C311 C310 168.2(17) . . . . ? Zn52 N324 C368 C369 -167(2) 1_566 . . . ? Zn52 N324 C372 C371 155.9(19) 1_566 . . . ? Zn54 N313 C337 C338 174(2) . . . . ? Zn54 N313 C341 C340 -178(3) . . . . ? Zn54 N312 C336 C335 163(2) . . . . ? Zn54 N312 C332 C333 -168(3) . . . . ? Zn55 N323 C365 C364 -169.0(17) 4_666 . . . ? Zn55 N323 C366 C367 173(2) 4_666 . . . ? Zn55 N317 C348 C349 172(2) . . . . ? Zn55 N317 C347 C346 -177(3) . . . . ? C15A O3A C12A C7A -179(3) . . . . ? C15A O3A C12A C11A -1(4) . . . . ? C323 N307 C319 C320 -17(3) . . . . ? C322 C321 C320 C319 4(3) . . . . ? C4B C5B C6B C1B 0.0 . . . . ? C4B C5B C13B O1B 168(5) . . . . ? C4B C7B C12B C11B 166(4) . . . . ? C4B C7B C12B O3B -15(5) . . . . ? C4B C7B C8B C9B -166(4) . . . . ? C4B C7B C8B O2B 13(5) . . . . ? C5B C4B C3B C2B 0.0 . . . . ? C5B C4B C7B C12B -85(4) . . . . ? C5B C4B C7B C8B 81(4) . . . . ? C5B C6B C1B C2B 0.0 . . . . ? C6B C5B C13B O1B -13(6) . . . . ? C6B C1B C2B C3B 0.0 . . . . ? C1B C2B C3B C4B 0.0 . . . . ? C3B C4B C5B C6B 0.0 . . . . ? C3B C4B C5B C13B 179(3) . . . . ? C3B C4B C7B C12B 90(4) . . . . ? C3B C4B C7B C8B -104(4) . . . . ? C7B C4B C5B C6B 175(4) . . . . ? C7B C4B C5B C13B -7(4) . . . . ? C7B C4B C3B C2B -175(4) . . . . ? C7B C12B C11B C10B 0.0 . . . . ? C7B C12B O3B C15B 155(6) . . . . ? C7B C8B O2B C14B -125(12) . . . . ? C12B C7B C8B C9B 0.0 . . . . ? C12B C7B C8B O2B 179(3) . . . . ? C12B C11B C10B C9B 0.0 . . . . ? C11B C12B O3B C15B -25(7) . . . . ? C11B C10B C9B C8B 0.0 . . . . ? C10B C9B C8B C7B 0.0 . . . . ? C10B C9B C8B O2B -179(3) . . . . ? C9B C8B O2B C14B 55(12) . . . . ? C8B C7B C12B C11B 0.0 . . . . ? C8B C7B C12B O3B 180(3) . . . . ? O3B C12B C11B C10B -180(4) . . . . ? C13B C5B C6B C1B -179(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 1.0000 -0.0000 0.0001 0.0500 -0.0005 0.0023 -1.0000 0.0000 -0.0001 -0.0500 0.0005 -0.0023 2.0004 1.0000 -1.9993 0.0753 -0.0087 0.1394 -2.0004 -1.0000 1.9993 -0.0753 0.0087 -0.1394 0.9997 -1.0001 1.9996 0.0748 0.0073 -0.1327 0.0003 1.0001 -1.9995 -0.0248 -0.0078 0.1349 0.0001 0.0000 -1.0000 -0.0105 0.0321 0.0309 -0.0001 -0.0000 1.0000 0.0105 -0.0321 -0.0309 0.9998 1.9999 2.0011 0.0634 -0.2088 0.0868 1.0004 2.0001 -1.9989 0.0214 -0.0803 0.2103 -1.0001 -2.0000 -0.0011 -0.0424 0.1445 -0.1486 0.0002 -1.0000 -2.0005 -0.0172 0.1363 -0.0114 -1.0004 -2.0001 1.9989 -0.0214 0.0803 -0.2103 0.9997 -0.0001 2.0001 0.0710 -0.0647 -0.0595 -0.9997 0.0001 -2.0001 -0.0710 0.0647 0.0595 1.0002 -2.0000 -2.0009 0.0367 0.2078 -0.0823 -1.0002 2.0000 2.0009 -0.0367 -0.2078 0.0823 1.0003 0.0000 -1.9999 0.0291 0.0638 0.0640 -1.0003 -0.0000 1.9999 -0.0291 -0.0638 -0.0640 1.0001 -1.0000 -1.0004 0.0434 0.1037 -0.0400 -1.0001 1.0000 1.0004 -0.0434 -0.1037 0.0400