#------------------------------------------------------------------------------ #$Date: 2024-06-13 05:30:55 +0300 (Thu, 13 Jun 2024) $ #$Revision: 292346 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571819.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_1571819 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 'C115.572 H79.804 I18 N36 O1.514 Zn9' _chemical_formula_sum 'C115.57 H79.8 I18 N36 O1.52 Zn9' _chemical_formula_weight 4869.59 _chemical_name_systematic ; (2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-02-07 _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 99.709(11) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 78.549(10) _cell_length_b 14.9682(8) _cell_length_c 41.688(3) _cell_measurement_reflns_used 5081 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 70.1420 _cell_measurement_theta_min 2.2990 _cell_volume 48312(8) _computing_cell_refinement 'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)' _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 0.991 _diffrn_measured_fraction_theta_max 0.990 _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 -148.00-103.90 0.15 3.00 -- -103.00-112.00-124.00 294 2 \w -95.00 -56.00 0.15 3.00 -- -103.00 112.00 -31.00 260 3 \w -67.00 -31.00 0.15 3.00 -- -103.00 61.00-180.00 240 4 \w -171.00 -90.00 0.15 3.00 -- -103.00 -45.00 60.00 540 5 \w -173.00 -90.95 0.15 3.00 -- -103.00 -15.00 -60.00 547 6 \w -64.00 -34.90 0.15 3.00 -- -103.00 61.00 120.00 194 7 \w -55.00 -30.85 0.15 3.00 -- -103.00 61.00 150.00 161 8 \w 90.00 156.00 0.15 3.00 -- 101.75 112.00 -31.00 440 9 \w 44.00 69.05 0.15 3.00 -- 101.75-112.00-124.00 167 10 \w 30.00 110.10 0.15 3.00 -- 101.75-125.00-150.00 534 11 \w 42.00 74.10 0.15 3.00 -- 101.75 -61.00 -90.00 214 12 \w 91.00 148.15 0.15 3.00 -- 101.75 45.00-120.00 381 13 \w 31.00 74.05 0.15 3.00 -- 101.75 -61.00-120.00 287 14 \w 33.00 96.00 0.15 3.00 -- 101.75 -77.00-120.00 420 15 \w 30.00 99.00 0.15 3.00 -- 101.75 -94.00-120.00 460 16 \w -47.00 -21.95 0.15 0.75 -- -45.99 112.00 -31.00 167 17 \w 43.00 79.00 0.15 0.75 -- 45.99-112.00-124.00 240 18 \w -19.00 28.10 0.15 0.75 -- -45.99 19.00 -30.00 314 19 \w -19.00 22.10 0.15 0.75 -- -45.99 19.00-150.00 274 20 \w -12.00 20.10 0.15 0.75 -- -45.99 19.00 -90.00 214 21 \w -19.00 18.05 0.15 0.75 -- -45.99 19.00 120.00 247 22 \w 24.00 110.10 0.15 0.75 -- 45.99 77.00 -30.00 574 ; _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 -0.0135220000 _diffrn_orient_matrix_UB_12 -0.0042732000 _diffrn_orient_matrix_UB_13 0.0227980000 _diffrn_orient_matrix_UB_21 -0.0144681000 _diffrn_orient_matrix_UB_22 0.0191971000 _diffrn_orient_matrix_UB_23 -0.0290458000 _diffrn_orient_matrix_UB_31 -0.0020766000 _diffrn_orient_matrix_UB_32 -0.1010538000 _diffrn_orient_matrix_UB_33 -0.0063626000 _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_radiation_xray_symbol K-L~3~ _diffrn_reflns_av_R_equivalents 0.0928 _diffrn_reflns_av_unetI/netI 0.0478 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 94 _diffrn_reflns_limit_h_min -93 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_limit_l_min -50 _diffrn_reflns_number 146635 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.251 _diffrn_reflns_theta_min 2.283 _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 19.313 _exptl_absorpt_correction_T_max 0.274 _exptl_absorpt_correction_T_min 0.043 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020) 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 1.339 _exptl_crystal_description block _exptl_crystal_F_000 18091 _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.11 _refine_diff_density_max 1.566 _refine_diff_density_min -1.106 _refine_diff_density_rms 0.267 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.035 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1877 _refine_ls_number_reflns 43775 _refine_ls_number_restraints 958 _refine_ls_restrained_S_all 1.030 _refine_ls_R_factor_all 0.2071 _refine_ls_R_factor_gt 0.1738 _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^)+(0.2254P)^2^+2478.5000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.4738 _refine_ls_wR_factor_ref 0.5004 _reflns_Friedel_coverage 0.000 _reflns_number_gt 29042 _reflns_number_total 43775 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lt5068.cif _cod_data_source_block 4_1_24a _cod_original_formula_sum 'C115.57 H79.80 I18 N36 O1.52 Zn9' _cod_database_code 1571819 _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 0.225 _shelx_estimated_absorpt_t_min 0.082 _reflns_odcompleteness_completeness 98.66 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 68.13 _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 C2A-C1A = C3A-C2A = C4A-C3A = C5A-C4A = C6A-C5A = C6A-C1A 1.39 with sigma of 0.02 O2A-C14A = O1A-C13A = O3A-C15A 1.43 with sigma of 0.02 C1A-C3A = C2A-C4A = C3A-C5A = C4A-C6A = C5A-C1A = C6A-C2A 2.4 with sigma of 0.04 C8A-C14A 2.4 with sigma of 0.04 C8A-C7A \\sim C9A-C8A \\sim C9A-C10A \\sim C11A-C10A \\sim C12A-C11A \\sim C7A-C12A with sigma of 0.02 C7A-C9A \\sim C8A-C10A \\sim C9A-C11A \\sim C10A-C12A \\sim C12A-C8A with sigma of 0.04 I416-Zn48 \\sim I316-Zn38 with sigma of 0.02 C7A-C4A \\sim C5A-C13A with sigma of 0.02 O3A-C12A \\sim O2A-C8A with sigma of 0.02 Zn35-N318 \\sim Zn45-N318 with sigma of 0.02 Zn39-N331 \\sim Zn49-N331 with sigma of 0.02 I309-N318 \\sim I409-N318 with sigma of 0.04 I415-Zn48 \\sim I315-Zn38 with sigma of 0.02 I310-N318 \\sim I410-N318 with sigma of 0.04 I317-N331 \\sim I417-N331 with sigma of 0.04 I318-N331 \\sim I418-N331 with sigma of 0.04 Zn48-N329 \\sim Zn38-N329 with sigma of 0.02 I416-I415 \\sim I316-I315 with sigma of 0.04 I416-N329 \\sim I316-N329 with sigma of 0.04 I415-N329 \\sim I315-N329 with sigma of 0.04 I309-Zn35 \\sim I409-Zn45 with sigma of 0.02 I310-Zn35 \\sim I410-Zn45 with sigma of 0.02 Zn35-N319 \\sim Zn45-N319 with sigma of 0.02 I309-I310 \\sim I409-I410 with sigma of 0.04 I309-N319 \\sim I409-N319 with sigma of 0.04 I310-N319 \\sim I410-N319 with sigma of 0.04 I306-Zn33 \\sim I406-Zn43 with sigma of 0.02 I305-Zn33 \\sim I405-Zn43 with sigma of 0.02 Zn33-N311 \\sim Zn43-N311 with sigma of 0.02 I306-I305 \\sim I406-I405 with sigma of 0.04 I306-N311 \\sim I406-N311 with sigma of 0.04 I305-N311 \\sim I405-N311 with sigma of 0.04 I302-Zn31 \\sim I402-Zn41 with sigma of 0.02 I301-Zn31 \\sim I401-Zn41 with sigma of 0.02 I302-I301 \\sim I402-I401 with sigma of 0.04 I413-Zn47 \\sim I313-Zn37 with sigma of 0.02 I414-Zn47 \\sim I314-Zn37 with sigma of 0.02 Zn47-N324 \\sim Zn37-N324 with sigma of 0.02 Zn47-N325 \\sim Zn37-N325 with sigma of 0.02 I413-I414 \\sim I313-I314 with sigma of 0.04 I413-N324 \\sim I313-N324 with sigma of 0.04 I413-N325 \\sim I313-N325 with sigma of 0.04 I414-N324 \\sim I314-N324 with sigma of 0.04 I414-N325 \\sim I314-N325 with sigma of 0.04 I303-Zn32 \\sim I403-Zn42 with sigma of 0.02 I304-Zn32 \\sim I404-Zn42 with sigma of 0.02 Zn32-N306 \\sim Zn42-N306 with sigma of 0.02 Zn32-N307 \\sim Zn42-N307 with sigma of 0.02 I303-I304 \\sim I403-I404 with sigma of 0.04 I303-N306 \\sim I403-N306 with sigma of 0.04 I303-N307 \\sim I403-N307 with sigma of 0.04 I304-N306 \\sim I404-N306 with sigma of 0.04 I304-N307 \\sim I404-N307 with sigma of 0.04 I312-Zn36 \\sim I412-Zn46 with sigma of 0.02 I311-Zn36 \\sim I411-Zn46 with sigma of 0.02 Zn36-N323 \\sim Zn46-N323 with sigma of 0.02 I312-I311 \\sim I412-I411 with sigma of 0.04 I312-N323 \\sim I412-N323 with sigma of 0.04 I311-N323 \\sim I411-N323 with sigma of 0.04 N312-Zn34 \\sim N312-Zn44 with sigma of 0.02 N313-Zn34 \\sim N313-Zn44 with sigma of 0.02 I308-Zn34 \\sim I408-Zn44 with sigma of 0.02 Zn34-I307 \\sim Zn44-I407 with sigma of 0.02 N312-I308 \\sim N312-I408 with sigma of 0.04 N312-I307 \\sim N312-I407 with sigma of 0.04 N313-I308 \\sim N313-I408 with sigma of 0.04 N313-I307 \\sim N313-I407 with sigma of 0.04 I308-I307 \\sim I408-I407 with sigma of 0.04 I308-Zn34 \\sim I508-Zn54 with sigma of 0.02 I307-Zn34 \\sim I507-Zn54 with sigma of 0.02 I317-Zn39 \\sim I417-Zn49 with sigma of 0.02 I318-Zn39 \\sim I418-Zn49 with sigma of 0.02 Zn39-N330 \\sim Zn49-N330 with sigma of 0.02 I317-I318 \\sim I417-I418 with sigma of 0.04 I317-N330 \\sim I417-N330 with sigma of 0.04 I318-N330 \\sim I418-N330 with sigma of 0.04 I518-Zn59 \\sim I418-Zn49 with sigma of 0.02 I517-Zn59 \\sim I417-Zn49 with sigma of 0.02 N325-C373 \\sim N325-C473 with sigma of 0.02 N325-C377 \\sim N325-C477 with sigma of 0.02 C375-C374 \\sim C375-C474 with sigma of 0.02 C375-C376 \\sim C375-C476 with sigma of 0.02 C374-C373 \\sim C474-C473 with sigma of 0.02 C376-C377 \\sim C476-C477 with sigma of 0.02 N325-C374 \\sim N325-C474 with sigma of 0.04 N325-C376 \\sim N325-C476 with sigma of 0.04 C375-C373 \\sim C375-C473 with sigma of 0.04 C375-C377 \\sim C375-C477 with sigma of 0.04 Zn33-N311 \\sim Zn33-N411 with sigma of 0.02 N311-C329 \\sim N411-C429 with sigma of 0.02 N311-C330 \\sim N411-C430 with sigma of 0.02 N311-Zn43 \\sim N411-Zn43 with sigma of 0.02 C327-C325 \\sim C427-C325 with sigma of 0.02 C327-C328 \\sim C427-C428 with sigma of 0.02 C327-C331 \\sim C427-C431 with sigma of 0.02 C329-C328 \\sim C429-C428 with sigma of 0.02 C331-C330 \\sim C431-C430 with sigma of 0.02 Zn33-C329 \\sim Zn33-C429 with sigma of 0.04 Zn33-C330 \\sim Zn33-C430 with sigma of 0.04 N311-C328 \\sim N411-C428 with sigma of 0.04 N311-C331 \\sim N411-C431 with sigma of 0.04 C327-C329 \\sim C427-C429 with sigma of 0.04 C327-C330 \\sim C427-C430 with sigma of 0.04 C325-C328 \\sim C325-C428 with sigma of 0.04 C325-C331 \\sim C325-C431 with sigma of 0.04 C329-C330 \\sim C429-C430 with sigma of 0.04 C329-Zn43 \\sim C429-Zn43 with sigma of 0.04 C328-C331 \\sim C428-C431 with sigma of 0.04 C330-Zn43 \\sim C430-Zn43 with sigma of 0.04 3. Restrained planarity C7A, C8A, C9A, C10A, C11A, C12A with sigma of 0.1 4. Uiso/Uaniso restraints and constraints C4A \\sim O3A \\sim C12A \\sim C15A \\sim C11A \\sim C7A \\sim C10A \\sim C8A \\sim C9A \\sim C5A \\sim C3A \\sim O2A \\sim C6A \\sim C13A \\sim C2A \\sim C14A \\sim C1A \\sim O1A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A N318 \\sim C352 \\sim C353 \\sim C354 \\sim C350 \\sim C351: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A I310 \\sim I410 \\sim Zn45 \\sim Zn35 \\sim I409 \\sim I309: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A I312 \\sim I412 \\sim Zn36 \\sim Zn46 \\sim I311 \\sim I411: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C323 \\sim N307 \\sim C319 \\sim C320 \\sim C321 \\sim C322: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C403 \\sim C399 \\sim C400 \\sim C401 \\sim N335 \\sim C402: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C393 \\sim C395 \\sim C394 \\sim C392 \\sim C391 \\sim N331: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C309 \\sim C310 \\sim C311 \\sim N305 \\sim C312 \\sim C313: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A N323 \\sim C363 \\sim C364 \\sim C367 \\sim C365 \\sim C366: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A Uanis(I309) = Uanis(I409) Uanis(Zn45) = Uanis(Zn35) Uanis(Zn44) = Uanis(Zn34) Uanis(Zn33) = Uanis(Zn43) Uanis(Zn48) = Uanis(Zn38) Uanis(I415) = Uanis(I315) Uanis(N311) = Uanis(C327) = Uanis(C329) = Uanis(C328) = Uanis(C331) = Uanis(C330) = Uanis(C430) = Uanis(C429) = Uanis(C431) = Uanis(C428) = Uanis(C427) = Uanis(N411) Uanis(C374) = Uanis(C376) = Uanis(C373) = Uanis(C377) = Uanis(C473) = Uanis(C474) = Uanis(C476) = Uanis(C477) 5. Rigid body (RIGU) restrains C4A, O3A, C12A, C15A, C11A, C7A, C10A, C8A, C9A, C5A, C3A, O2A, C6A, C13A, C2A, C14A, C1A, O1A with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N318, C352, C353, C354, C350, C351 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C323, N307, C319, C320, C321, C322 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N335, C402, C399, C401, C403, C400 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N331, C393, C395, C394, C392, C391 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C309, C310, C311, N305, C312, C313 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N323, C364, C367, C365, C366, C363 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C345, C349, C346, N317, C347, C348 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 N312, C336, C335, C333, C332, C334 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 I317, I417, Zn49, Zn39, I418, I318 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others Sof(I409)=Sof(Zn45)=Sof(I410)=1-FVAR(1) Sof(I309)=Sof(I310)=Sof(Zn35)=FVAR(1) Sof(I406)=Sof(Zn43)=Sof(I405)=1-FVAR(2) Sof(I306)=Sof(I305)=Sof(Zn33)=FVAR(2) Sof(I402)=Sof(Zn41)=Sof(I401)=1-FVAR(3) Sof(I302)=Sof(I301)=Sof(Zn31)=Sof(H402)=FVAR(3) Sof(I314)=Sof(Zn37)=Sof(I313)=1-FVAR(4) Sof(I413)=Sof(I414)=Sof(Zn47)=FVAR(4) Sof(I404)=Sof(Zn42)=Sof(I403)=1-FVAR(5) Sof(I303)=Sof(I304)=Sof(Zn32)=FVAR(5) Sof(Zn46)=Sof(I412)=Sof(I411)=1-FVAR(6) Sof(I312)=Sof(I311)=Sof(Zn36)=FVAR(6) Sof(C473)=Sof(H473)=Sof(C474)=Sof(H474)=Sof(C476)=Sof(H476)=Sof(C477)= Sof(H477)=1-FVAR(7) Sof(C374)=Sof(H374)=Sof(C376)=Sof(H376)=Sof(C373)=Sof(H373)=Sof(C377)= Sof(H377)=FVAR(7) Fixed Sof: I416(0.21481) I415(0.21481) I317(0.44815) I318(0.44815) Zn48(0.21481) Zn39(0.44815) N311(0.71541) C327(0.71541) C329(0.71541) H329(0.71541) C328(0.71541) H328(0.71541) C331(0.71541) H331(0.71541) C330(0.71541) H330(0.71541) I316(0.78519) Zn38(0.78519) I315(0.78519) I308(0.42339) Zn34(0.42339) I307(0.42339) I408(0.53218) Zn44(0.53218) I407(0.53218) I508(0.04442) I507(0.04442) Zn54(0.04442) I417(0.51162) Zn49(0.51162) I418(0.51162) I517(0.04023) Zn59(0.04023) I518(0.04023) O3A(0.5048) C1A(0.5048) H1A(0.5048) O1A(0.5048) H1AA(0.5048) O2A(0.5048) C5A(0.5048) C12A(0.5048) C4A(0.5048) C6A(0.5048) H6A(0.5048) C8A(0.5048) C11A(0.5048) H11A(0.5048) C9A(0.5048) H9A(0.5048) C14A(0.5048) H14A(0.5048) H14B(0.5048) H14C(0.5048) C2A(0.5048) H2A(0.5048) C15A(0.5048) H15A(0.5048) H15B(0.5048) H15C(0.5048) C7A(0.5048) C13A(0.5048) H13A(0.5048) H13B(0.5048) C430(0.28459) H430(0.28459) C429(0.28459) H429(0.28459) C431(0.28459) H431(0.28459) C428(0.28459) H428(0.28459) C427(0.28459) N411(0.28459) C3A(0.5048) H3A(0.5048) C10A(0.5048) H10A(0.5048) Fixed Uiso: I508(0.08) I507(0.08) Zn54(0.08) I517(0.08) Zn59(0.08) I518(0.08) 7.a Secondary CH2 refined with riding coordinates: C13A(H13A,H13B) 7.b Aromatic/amide H refined with riding coordinates: C385(H385), C310(H310), C311(H311), C312(H312), C313(H313), C395(H395), C402(H402), C404(H404), C384(H384), C405(H405), C317(H317), C382(H382), C329(H329), C353(H353), C355(H355), C328(H328), C389(H389), C364(H364), C401(H401), C320(H320), C354(H354), C368(H368), C318(H318), C403(H403), C356(H356), C390(H390), C358(H358), C407(H407), C323(H323), C359(H359), C400(H400), C336(H336), C372(H372), C394(H394), C335(H335), C314(H314), C337(H337), C319(H319), C383(H383), C366(H366), C374(H374), C315(H315), C408(H408), C322(H322), C331(H331), C392(H392), C340(H340), C333(H333), C367(H367), C376(H376), C332(H332), C391(H391), C369(H369), C373(H373), C371(H371), C338(H338), C377(H377), C341(H341), C330(H330), C387(H387), C386(H386), C305(H305), C304(H304), C302(H302), C301(H301), C349(H349), C346(H346), C347(H347), C365(H365), C348(H348), C1A(H1A), C6A(H6A), C11A(H11A), C9A(H9A), C2A(H2A), C473(H473), C474(H474), C476(H476), C477(H477), C350(H350), C351(H351), C430(H430), C429(H429), C431(H431), C428(H428), C3A(H3A), C10A(H10A) 7.c Fitted hexagon refined as free rotating group: C309(C310,C311,N305,C312,C313), N301(C305,C304,C303,C302,C301) 7.d Tetrahedral OH refined with riding coordinates: O1A(H1AA) 7.e Idealised Me refined with everything fixed: C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C) ; _shelx_res_file ; TITL 2022ncs7006b_rc1_a.res in C2/c 2022ncs7006b_rc1.res created by SHELXL-2016/6 at 09:28:08 on 07-Feb-2024 REM Old TITL 2022ncs7006b_rc1_a.res in C2/c REM SHELXT solution in C2/c REM R1 0.595, Rweak 0.098, Alpha 0.097, Orientation as input REM Formula found by SHELXT: C118 N28 O17 Zn20 I417 CELL 1.54184 78.549 14.9682 41.6883 90 99.709 90 ZERR 8 0.0103 0.0008 0.0034 0 0.011 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H I N O Zn UNIT 924.58 638.43 144 288 12.12 72 DFIX 1.39 C2A C1A C3A C2A C4A C3A C5A C4A C6A C5A C6A C1A SADI C8A C7A C9A C8A C9A C10A C11A C10A C12A C11A C7A C12A DANG 2.4 C1A C3A C2A C4A C3A C5A C4A C6A C5A C1A C6A C2A SADI 0.04 C7A C9A C8A C10A C9A C11A C10A C12A C12A C8A FLAT C7A C8A C9A C10A C11A C12A DFIX 1.43 O2A C14A O1A C13A O3A C15A DANG 2.4 C8A C14A SADI I416 Zn48 I316 Zn38 SADI C7A C4A C5A C13A SADI O3A C12A O2A C8A SIMU C4A O3A C12A C15A C11A C7A C10A C8A C9A C5A C3A O2A C6A C13A C2A C14A = C1A O1A SADI Zn35 N318 Zn45 N318 RIGU C4A O3A C12A C15A C11A C7A C10A C8A C9A C5A C3A O2A C6A C13A C2A C14A = C1A O1A SADI Zn39 N331 Zn49 N331 SADI 0.04 I309 N318 I409 N318 SADI I415 Zn48 I315 Zn38 SADI 0.04 I310 N318 I410 N318 SADI 0.04 I317 N331 I417 N331 SIMU N318 C352 C353 C354 C350 C351 SADI 0.04 I318 N331 I418 N331 RIGU N318 C352 C353 C354 C350 C351 SADI Zn48 N329 Zn38 N329 SADI 0.04 I416 I415 I316 I315 SADI 0.04 I416 N329 I316 N329 SADI 0.04 I415 N329 I315 N329 SADI I309 Zn35 I409 Zn45 SADI I310 Zn35 I410 Zn45 SADI Zn35 N319 Zn45 N319 SADI 0.04 I309 I310 I409 I410 SADI 0.04 I309 N319 I409 N319 SADI 0.04 I310 N319 I410 N319 SADI I306 Zn33 I406 Zn43 SADI I305 Zn33 I405 Zn43 SADI Zn33 N311 Zn43 N311 SADI 0.04 I306 I305 I406 I405 SADI 0.04 I306 N311 I406 N311 SADI 0.04 I305 N311 I405 N311 SADI I302 Zn31 I402 Zn41 SADI I301 Zn31 I401 Zn41 SADI 0.04 I302 I301 I402 I401 SADI I413 Zn47 I313 Zn37 SADI I414 Zn47 I314 Zn37 SADI Zn47 N324 Zn37 N324 SADI Zn47 N325 Zn37 N325 SADI 0.04 I413 I414 I313 I314 SADI 0.04 I413 N324 I313 N324 SADI 0.04 I413 N325 I313 N325 SADI 0.04 I414 N324 I314 N324 SADI 0.04 I414 N325 I314 N325 SADI I303 Zn32 I403 Zn42 SADI I304 Zn32 I404 Zn42 SADI Zn32 N306 Zn42 N306 SADI Zn32 N307 Zn42 N307 SADI 0.04 I303 I304 I403 I404 SADI 0.04 I303 N306 I403 N306 SADI 0.04 I303 N307 I403 N307 SADI 0.04 I304 N306 I404 N306 SADI 0.04 I304 N307 I404 N307 SIMU I310 I410 Zn45 Zn35 I409 I309 EADP I309 I409 EADP Zn45 Zn35 SADI I312 Zn36 I412 Zn46 SADI I311 Zn36 I411 Zn46 SADI Zn36 N323 Zn46 N323 SADI 0.04 I312 I311 I412 I411 SADI 0.04 I312 N323 I412 N323 SADI 0.04 I311 N323 I411 N323 SIMU I312 I412 Zn36 Zn46 I311 I411 SADI N312 Zn34 N312 Zn44 SADI N313 Zn34 N313 Zn44 SADI I308 Zn34 I408 Zn44 SADI Zn34 I307 Zn44 I407 SADI 0.04 N312 I308 N312 I408 SADI 0.04 N312 I307 N312 I407 SADI 0.04 N313 I308 N313 I408 SADI 0.04 N313 I307 N313 I407 SADI 0.04 I308 I307 I408 I407 EADP Zn44 Zn34 EADP Zn33 Zn43 SADI I308 Zn34 I508 Zn54 SADI I307 Zn34 I507 Zn54 EADP Zn48 Zn38 EADP I415 I315 SADI I317 Zn39 I417 Zn49 SADI I318 Zn39 I418 Zn49 SADI Zn39 N330 Zn49 N330 SADI 0.04 I317 I318 I417 I418 SADI 0.04 I317 N330 I417 N330 SADI 0.04 I318 N330 I418 N330 SADI I518 Zn59 I418 Zn49 SADI I517 Zn59 I417 Zn49 SADI N325 C373 N325 C473 SADI N325 C377 N325 C477 SADI C375 C374 C375 C474 SADI C375 C376 C375 C476 SADI C374 C373 C474 C473 SADI C376 C377 C476 C477 SADI 0.04 N325 C374 N325 C474 SADI 0.04 N325 C376 N325 C476 SADI 0.04 C375 C373 C375 C473 SADI 0.04 C375 C377 C375 C477 SADI Zn33 N311 Zn33 N411 SADI N311 C329 N411 C429 SADI N311 C330 N411 C430 SADI N311 Zn43 N411 Zn43 SADI C327 C325 C427 C325 SADI C327 C328 C427 C428 SADI C327 C331 C427 C431 SADI C329 C328 C429 C428 SADI C331 C330 C431 C430 SADI 0.04 Zn33 C329 Zn33 C429 SADI 0.04 Zn33 C330 Zn33 C430 SADI 0.04 N311 C328 N411 C428 SADI 0.04 N311 C331 N411 C431 SADI 0.04 C327 C329 C427 C429 SADI 0.04 C327 C330 C427 C430 SADI 0.04 C325 C328 C325 C428 SADI 0.04 C325 C331 C325 C431 SADI 0.04 C329 C330 C429 C430 SADI 0.04 C329 Zn43 C429 Zn43 SADI 0.04 C328 C331 C428 C431 SADI 0.04 C330 Zn43 C430 Zn43 SIMU C323 N307 C319 C320 C321 C322 RIGU C323 N307 C319 C320 C321 C322 EADP N311 C327 C329 C328 C331 C330 C430 C429 C431 C428 C427 N411 EADP C374 C376 C373 C377 C473 C474 C476 C477 SIMU C403 C399 C400 C401 N335 C402 RIGU N335 C402 C399 C401 C403 C400 SIMU C393 C395 C394 C392 C391 N331 RIGU N331 C393 C395 C394 C392 C391 SIMU C309 C310 C311 N305 C312 C313 RIGU C309 C310 C311 N305 C312 C313 SIMU N323 C363 C364 C367 C365 C366 RIGU N323 C364 C367 C365 C366 C363 RIGU C345 C349 C346 N317 C347 C348 RIGU N312 C336 C335 C333 C332 C334 RIGU I317 I417 Zn49 Zn39 I418 I318 L.S. 6 0 0 PLAN 99 SIZE 0.11 0.23 0.26 TEMP -173(2) CONF FREE Zn59 C386 BIND I518 Zn59 BIND Zn54 I508 FREE I507 C337 FREE I507 H337 BOND $H list 4 MORE -1 fmap 2 53 acta OMIT -13 1 8 REM REM REM WGHT 0.225400 2478.500000 FVAR 0.02277 0.84466 0.53266 0.72727 0.18390 0.50711 0.82433 FVAR 0.59438 PART 1 I303 3 0.414224 -0.496523 0.741275 61.00000 0.12105 0.04105 = 0.06317 0.00629 0.02004 -0.00061 I416 3 0.047998 1.383241 0.212941 10.21481 0.06052 0.05457 = 0.06880 0.02704 0.03289 0.02236 I415 3 0.096088 1.485389 0.264296 10.21481 0.22472 0.05145 = 0.09211 -0.02380 0.06935 -0.01224 I306 3 0.378743 -0.399775 0.400421 31.00000 0.14809 0.07171 = 0.06242 -0.01559 0.04526 -0.02440 I304 3 0.365289 -0.344164 0.743833 61.00000 0.09153 0.09302 = 0.07687 0.02302 0.01834 -0.01061 I309 3 0.246690 0.019090 0.396306 21.00000 0.20413 0.06526 = 0.10350 0.00929 0.04732 0.00394 I413 3 0.226261 0.967881 0.274667 51.00000 0.11953 I317 3 0.079777 0.511017 0.054723 10.44815 0.68535 0.01972 = 0.04209 -0.00044 0.01287 0.01637 I305 3 0.433169 -0.502073 0.432201 31.00000 0.18947 0.02509 = 0.09466 0.01137 0.04670 0.00990 I310 3 0.197921 0.167011 0.405129 21.00000 0.12695 0.15723 = 0.09388 0.01726 0.03179 -0.04131 I414 3 0.229482 0.940593 0.169418 51.00000 0.12334 I312 3 0.217936 0.106196 0.058098 71.00000 0.19734 0.11124 = 0.08445 -0.03090 0.05054 -0.04359 I318 3 0.032697 0.666267 0.067521 10.44815 0.33299 0.26995 = 0.05068 0.06409 0.01470 -0.12318 I302 3 0.559392 -0.037815 0.841164 41.00000 0.14515 0.04585 = 0.13708 0.00422 0.05264 -0.00735 I301 3 0.559204 -0.033552 0.946033 41.00000 0.13577 0.05913 = 0.11154 -0.03835 -0.00842 0.00569 I311 3 0.272161 0.020233 0.100588 71.00000 0.25713 0.07624 = 0.13693 0.03492 0.10306 0.03992 ZN48 6 0.076831 1.353285 0.245663 10.21481 0.18502 0.05342 = 0.05289 0.00963 0.05426 0.01178 ZN32 6 0.396823 -0.353437 0.738085 61.00000 0.09534 0.04155 = 0.06127 0.00068 0.01543 -0.00814 ZN39 6 0.063501 0.656581 0.057377 10.44815 0.34973 0.06932 = 0.01883 0.02073 0.01711 -0.04004 ZN33 6 0.409384 -0.384091 0.426080 31.00000 0.19624 0.03824 = 0.04269 0.00735 0.06317 -0.02278 ZN35 6 0.228948 0.160560 0.395490 21.00000 0.14574 0.07394 = 0.06227 -0.00444 0.02992 -0.01616 ZN36 6 0.248270 0.133290 0.086427 71.00000 0.18705 0.05551 = 0.06680 0.00151 0.05296 -0.00525 ZN47 6 0.217087 0.896296 0.220005 51.00000 0.09728 ZN31 6 0.547617 -0.095123 0.890156 41.00000 0.12474 0.03610 = 0.08129 -0.00892 0.01022 -0.00230 PART 0 N327 4 0.130687 1.025896 0.191407 11.00000 0.10830 0.05330 = 0.04043 -0.00200 0.01763 -0.00537 N303 4 0.460240 0.034837 0.871069 11.00000 0.15116 0.04901 = 0.06030 0.00380 0.02815 -0.00834 N334 4 0.058253 0.942498 -0.133711 11.00000 0.15779 0.03433 = 0.03226 -0.00438 0.03265 -0.00957 N322 4 0.227751 0.431169 0.202376 11.00000 0.11996 0.05809 = 0.05079 -0.00462 0.02963 0.00185 N332 4 0.064416 0.810777 -0.102839 11.00000 0.17337 0.02674 = 0.05026 -0.00008 0.02978 -0.00217 N333 4 0.056487 0.942588 -0.076865 11.00000 0.14959 0.02782 = 0.03521 -0.00916 0.02793 -0.00312 N308 4 0.394641 -0.071618 0.601122 11.00000 0.17923 0.04363 = 0.03513 -0.00067 0.04097 -0.00063 N312 4 0.387663 0.242672 0.554018 11.00000 0.11683 0.04867 = 0.11329 -0.01108 0.02790 -0.00393 N304 4 0.432412 -0.015571 0.846589 11.00000 0.14397 0.03306 = 0.07243 -0.00160 0.02899 -0.01218 N329 4 0.089555 1.256958 0.222675 11.00000 0.14009 0.05592 = 0.07434 0.00039 0.04220 -0.00498 N326 4 0.127655 0.897993 0.159001 11.00000 0.11173 0.06700 = 0.06941 -0.00710 0.02014 0.01499 C379 1 0.114188 1.035698 0.185375 11.00000 0.14422 0.02199 = 0.03879 -0.01754 0.02864 -0.01196 N302 4 0.457946 -0.095096 0.840304 11.00000 0.14936 0.05252 = 0.06216 0.01388 0.02355 0.01457 N309 4 0.401489 -0.208200 0.578756 11.00000 0.16557 0.05356 = 0.06743 -0.02539 0.04691 -0.03321 N314 4 0.293271 0.391607 0.498353 11.00000 0.11945 0.08358 = 0.07390 0.00132 0.03296 0.00765 N330 4 0.079272 0.737260 0.090392 11.00000 0.13207 0.06268 = 0.05683 0.00015 0.01806 -0.00627 N324 4 0.220366 0.758870 0.213377 11.00000 0.10528 0.04734 = 0.10594 -0.01087 0.02149 0.01086 N321 4 0.232468 0.307051 0.236865 11.00000 0.13488 0.05475 = 0.05262 -0.01700 0.02499 -0.00515 N331 4 0.064735 0.720240 0.013535 11.00000 0.19009 0.04392 = 0.04322 -0.00132 0.01487 -0.01110 N335 4 0.050767 1.264896 -0.110601 11.00000 0.16055 0.04861 = 0.08133 0.00342 -0.00017 -0.00288 N315 4 0.297944 0.520336 0.531299 11.00000 0.13449 0.05135 = 0.08721 0.00502 0.03471 -0.00369 N318 4 0.243415 0.246222 0.428175 11.00000 0.13272 0.07330 = 0.07559 -0.01740 0.03730 -0.01195 PART 2 N311 4 0.411307 -0.310103 0.468333 10.71541 0.18196 0.05675 = 0.03544 -0.01042 0.03402 -0.01310 PART 0 N328 4 0.102120 0.977668 0.166923 11.00000 0.16288 0.04244 = 0.05812 -0.02691 0.03455 -0.01304 N325 4 0.191354 0.913495 0.198213 11.00000 0.11657 0.06066 = 0.09786 0.01080 0.02350 0.03032 N313 4 0.358079 0.395919 0.536564 11.00000 0.14039 0.06352 = 0.07992 -0.01539 0.02031 -0.00220 N306 4 0.409249 -0.264916 0.772222 11.00000 0.14270 0.04930 = 0.07340 -0.01468 0.02088 -0.01557 N336 4 0.074996 0.715670 -0.211299 11.00000 0.18592 0.03607 = 0.05707 -0.00236 0.05121 -0.00936 C397 1 0.055725 0.981400 -0.107212 11.00000 0.16743 0.07416 = 0.01817 0.00976 0.02284 -0.02673 N323 4 0.245575 0.204816 0.130397 11.00000 0.20777 0.04782 = 0.06474 0.00267 0.05515 -0.01327 C343 1 0.281877 0.529481 0.526435 11.00000 0.13960 0.04912 = 0.06145 -0.00955 0.02239 -0.01081 C393 1 0.061355 0.810437 -0.044421 11.00000 0.14281 0.03736 = 0.04441 -0.00296 0.02199 -0.00873 N320 4 0.224371 0.443695 0.258985 11.00000 0.15114 0.03812 = 0.06700 -0.02043 0.02850 0.00524 C307 1 0.443222 0.044790 0.864426 11.00000 0.11744 0.06722 = 0.04855 0.00953 0.00240 -0.01977 C357 1 0.227932 0.313889 0.293096 11.00000 0.14051 0.04661 = 0.04329 -0.00948 0.02669 -0.01378 N319 4 0.229590 0.225108 0.352252 11.00000 0.16025 0.05039 = 0.06444 -0.00395 0.02653 -0.01550 C380 1 0.110961 0.911216 0.154586 11.00000 0.14880 0.02871 = 0.07024 -0.00380 0.00272 -0.00099 C385 1 0.088308 1.137193 0.187015 11.00000 0.13697 0.05486 = 0.07041 -0.01320 0.01336 -0.00856 AFIX 43 H385 2 0.081439 1.101624 0.170923 11.00000 -1.20000 AFIX 0 C363 1 0.236413 0.293684 0.182550 11.00000 0.13940 0.05222 = 0.05122 -0.00444 0.02370 -0.01132 C388 1 0.100187 0.846413 0.133226 11.00000 0.12861 0.03813 = 0.06072 -0.00221 0.02544 -0.01520 C308 1 0.440660 -0.085474 0.835489 11.00000 0.14452 0.04493 = 0.04641 0.01376 0.02482 0.00402 C316 1 0.429507 -0.148163 0.813324 11.00000 0.14943 0.04842 = 0.05373 0.00136 0.01298 -0.00513 C352 1 0.265081 0.351647 0.472918 11.00000 0.14646 0.06327 = 0.06780 -0.01377 0.03481 -0.00605 C381 1 0.105676 1.113448 0.197093 11.00000 0.11797 0.06301 = 0.04766 -0.02693 0.02295 -0.01229 N307 4 0.399027 -0.285036 0.695054 11.00000 0.18638 0.06747 = 0.06480 -0.02593 0.04404 -0.03251 N316 4 0.269205 0.473033 0.508903 11.00000 0.17244 0.09876 = 0.05205 -0.00275 0.05209 0.00346 AFIX 66 C309 1 0.435728 0.125522 0.875275 11.00000 0.17246 0.05382 = 0.06140 -0.00826 0.03677 -0.01569 C310 1 0.446313 0.183711 0.895631 11.00000 0.17181 0.07337 = 0.12225 -0.03498 0.02492 -0.01444 AFIX 43 H310 2 0.458368 0.172533 0.900853 11.00000 -1.20000 AFIX 65 C311 1 0.439260 0.258257 0.908348 11.00000 0.18583 0.07243 = 0.11303 -0.04108 0.02676 -0.01829 AFIX 43 H311 2 0.446494 0.298026 0.922261 11.00000 -1.20000 AFIX 65 N305 4 0.421621 0.274613 0.900709 11.00000 0.18175 0.05387 = 0.05151 -0.01518 0.04101 -0.02196 C312 1 0.411036 0.216425 0.880353 11.00000 0.17585 0.05008 = 0.07232 -0.02047 0.02733 -0.00705 AFIX 43 H312 2 0.398981 0.227604 0.875132 11.00000 -1.20000 AFIX 65 C313 1 0.418089 0.141879 0.867636 11.00000 0.17643 0.05661 = 0.05746 -0.01725 0.02598 -0.00300 AFIX 43 H313 2 0.410854 0.102110 0.853723 11.00000 -1.20000 AFIX 0 C378 1 0.137313 0.954598 0.178752 11.00000 0.15390 0.04852 = 0.03764 -0.01391 0.02683 -0.00518 N310 4 0.396038 -0.082809 0.544814 11.00000 0.19166 0.06008 = 0.06937 -0.01909 0.03905 -0.02350 C406 1 0.066649 0.804840 -0.157372 11.00000 0.16793 0.04438 = 0.06427 -0.02324 0.04536 -0.02059 C395 1 0.069019 0.683724 -0.012113 11.00000 0.16347 0.05637 = 0.05564 0.00537 0.03040 -0.00615 AFIX 43 H395 2 0.073301 0.624272 -0.010141 11.00000 -1.20000 AFIX 0 C361 1 0.232460 0.345926 0.208889 11.00000 0.14300 0.02107 = 0.07344 0.01913 0.02769 -0.00027 C402 1 0.048213 1.221654 -0.136550 11.00000 0.15036 0.04166 = 0.07601 0.01200 0.02173 -0.00023 PART 1 AFIX 43 H402 2 0.045109 1.253145 -0.156463 41.00000 -1.20000 AFIX 0 PART 0 C404 1 0.076286 0.673702 -0.182178 11.00000 0.11495 0.07082 = 0.05811 -0.00344 0.03601 -0.00153 AFIX 43 H404 2 0.080731 0.614685 -0.179304 11.00000 -1.20000 AFIX 0 C384 1 0.080956 1.207871 0.199075 11.00000 0.14847 0.05482 = 0.05503 0.01209 0.02942 -0.01264 AFIX 43 H384 2 0.069331 1.222814 0.190437 11.00000 -1.20000 AFIX 0 C405 1 0.070952 0.719216 -0.156790 11.00000 0.19770 0.07663 = 0.03527 0.00447 0.04676 0.01671 AFIX 43 H405 2 0.070324 0.686650 -0.137465 11.00000 -1.20000 AFIX 0 C317 1 0.412577 -0.141342 0.806918 11.00000 0.13868 0.06911 = 0.04186 -0.00912 0.00589 -0.00451 AFIX 43 H317 2 0.407161 -0.094336 0.816741 11.00000 -1.20000 AFIX 0 C362 1 0.224737 0.477177 0.228168 11.00000 0.13643 0.05815 = 0.05024 0.00394 0.01440 -0.00327 C326 1 0.393615 -0.038321 0.570809 11.00000 0.14554 0.05480 = 0.08653 -0.00760 0.02942 -0.01075 C382 1 0.115345 1.171086 0.220617 11.00000 0.08979 0.08701 = 0.11792 -0.03462 0.03276 -0.02091 AFIX 43 H382 2 0.127448 1.164050 0.227240 11.00000 -1.20000 AFIX 0 C344 1 0.276680 0.410412 0.493958 11.00000 0.15363 0.09392 = 0.03183 -0.00352 0.03160 0.01160 C334 1 0.391000 0.059276 0.566619 11.00000 0.13654 0.04797 = 0.06707 -0.01015 0.03183 0.00114 PART 2 C327 1 0.404275 -0.218771 0.521636 10.71541 0.18196 0.05675 = 0.03544 -0.01042 0.03402 -0.01310 PART 0 C399 1 0.053316 1.080801 -0.107507 11.00000 0.14646 0.04710 = 0.05270 0.00287 0.01758 -0.00774 C342 1 0.303294 0.447086 0.517201 11.00000 0.13685 0.07728 = 0.05450 -0.01166 0.03752 -0.01412 C325 1 0.400061 -0.169875 0.550232 11.00000 0.12503 0.04891 = 0.08143 -0.00857 0.01857 -0.01916 PART 2 C329 1 0.409853 -0.350516 0.494634 10.71541 0.18196 0.05675 = 0.03544 -0.01042 0.03402 -0.01310 AFIX 43 H329 2 0.410311 -0.413929 0.494347 10.71541 -1.20000 AFIX 0 PART 0 C353 1 0.247856 0.348247 0.471998 11.00000 0.14526 0.07545 = 0.06529 -0.01919 0.03180 -0.00251 AFIX 43 H353 2 0.242944 0.383006 0.487180 11.00000 -1.20000 AFIX 0 C306 1 0.466708 -0.034228 0.858463 11.00000 0.13487 0.07115 = 0.07401 0.00858 0.01220 -0.01887 C355 1 0.233599 0.182393 0.326481 11.00000 0.16320 0.06630 = 0.06391 -0.00564 0.01293 -0.00196 AFIX 43 H355 2 0.237138 0.121717 0.328827 11.00000 -1.20000 AFIX 0 C375 1 0.156617 0.941553 0.185771 11.00000 0.12836 0.05150 = 0.06897 -0.01258 0.01358 -0.00517 C339 1 0.322312 0.432541 0.525036 11.00000 0.18082 0.08905 = 0.06580 -0.04139 0.03729 0.00215 C398 1 0.063154 0.852734 -0.129464 11.00000 0.12820 0.04866 = 0.04977 -0.00588 0.02573 -0.01022 PART 2 C328 1 0.407656 -0.310222 0.523750 10.71541 0.18196 0.05675 = 0.03544 -0.01042 0.03402 -0.01310 AFIX 43 H328 2 0.408403 -0.342556 0.543548 10.71541 -1.20000 AFIX 0 PART 0 C389 1 0.083179 0.834566 0.134320 11.00000 0.17200 0.04932 = 0.05157 -0.01341 0.02919 0.00304 AFIX 43 H389 2 0.078386 0.864834 0.150740 11.00000 -1.20000 AFIX 0 C321 1 0.398213 -0.198577 0.634562 11.00000 0.18407 0.04942 = 0.05296 -0.01510 0.04497 -0.02629 C324 1 0.398565 -0.156534 0.603291 11.00000 0.17683 0.03719 = 0.05302 -0.01034 0.04566 -0.02878 C364 1 0.241255 0.203796 0.184913 11.00000 0.16246 0.06702 = 0.07114 0.00782 0.04449 0.01381 AFIX 43 H364 2 0.241439 0.172402 0.204774 11.00000 -1.20000 AFIX 0 C401 1 0.053725 1.221296 -0.082804 11.00000 0.14904 0.05186 = 0.07721 -0.00348 0.00398 0.01170 AFIX 43 H401 2 0.055827 1.254933 -0.063209 11.00000 -1.20000 AFIX 0 C320 1 0.403083 -0.292171 0.641358 11.00000 0.19531 0.05510 = 0.06092 -0.01255 0.03681 -0.00963 AFIX 43 H320 2 0.406724 -0.326467 0.624572 11.00000 -1.20000 AFIX 0 C354 1 0.237079 0.296528 0.449985 11.00000 0.14606 0.08345 = 0.08425 -0.03143 0.03584 -0.00664 AFIX 43 H354 2 0.225011 0.296526 0.450270 11.00000 -1.20000 AFIX 0 C368 1 0.221228 0.727235 0.244295 11.00000 0.11009 0.04962 = 0.11702 -0.00431 0.02477 0.00436 AFIX 43 H368 2 0.222184 0.768134 0.261934 11.00000 -1.20000 AFIX 0 C318 1 0.402080 -0.201598 0.785866 11.00000 0.17815 0.04475 = 0.04662 -0.01417 0.01458 0.00328 AFIX 43 H318 2 0.389875 -0.195070 0.781931 11.00000 -1.20000 AFIX 0 C360 1 0.228504 0.355543 0.261160 11.00000 0.12727 0.06339 = 0.06846 0.00500 0.03603 -0.00755 C396 1 0.060996 0.857601 -0.075612 11.00000 0.15012 0.06690 = 0.03336 -0.00222 0.03705 -0.01131 C403 1 0.049773 1.126539 -0.137498 11.00000 0.17320 0.04134 = 0.06061 0.01131 0.02727 -0.00098 AFIX 43 H403 2 0.048471 1.095265 -0.157593 11.00000 -1.20000 AFIX 0 C356 1 0.232828 0.221990 0.297164 11.00000 0.17474 0.08490 = 0.07032 -0.00805 0.03243 0.02013 AFIX 43 H356 2 0.235535 0.188842 0.279252 11.00000 -1.20000 AFIX 0 C390 1 0.072256 0.779709 0.112369 11.00000 0.18103 0.07820 = 0.09404 -0.02973 0.05167 -0.03029 AFIX 43 H390 2 0.060325 0.773738 0.113446 11.00000 -1.20000 AFIX 0 C370 1 0.222591 0.572390 0.225001 11.00000 0.13967 0.05908 = 0.09315 -0.01024 -0.00267 0.00579 C358 1 0.224406 0.356743 0.319236 11.00000 0.19449 0.05799 = 0.03933 -0.00388 0.02636 0.00343 AFIX 43 H358 2 0.221422 0.418287 0.317754 11.00000 -1.20000 AFIX 0 C407 1 0.065846 0.843175 -0.187785 11.00000 0.28683 0.04301 = 0.04349 -0.00584 0.07291 -0.02578 AFIX 43 H407 2 0.062948 0.904670 -0.190390 11.00000 -1.20000 AFIX 0 C323 1 0.395432 -0.198440 0.691436 11.00000 0.22448 0.06776 = 0.04563 -0.04323 0.04335 -0.03704 AFIX 43 H323 2 0.393152 -0.165597 0.709745 11.00000 -1.20000 AFIX 0 C359 1 0.225053 0.312815 0.348121 11.00000 0.20225 0.05329 = 0.06010 -0.01565 0.03415 -0.01104 AFIX 43 H359 2 0.222212 0.344832 0.366173 11.00000 -1.20000 AFIX 0 C400 1 0.053928 1.131438 -0.080666 11.00000 0.17153 0.05151 = 0.06122 0.00162 0.02917 0.01259 AFIX 43 H400 2 0.054510 1.103610 -0.060028 11.00000 -1.20000 AFIX 0 C336 1 0.385343 0.185903 0.529066 11.00000 0.23299 0.04424 = 0.09783 0.00057 0.04133 -0.00373 AFIX 43 H336 2 0.381452 0.206159 0.507478 11.00000 -1.20000 AFIX 0 C372 1 0.219683 0.702905 0.187528 11.00000 0.28186 0.04658 = 0.09352 -0.00801 0.05791 -0.01549 AFIX 43 H372 2 0.217967 0.725923 0.165986 11.00000 -1.20000 AFIX 0 C394 1 0.067848 0.724331 -0.041960 11.00000 0.16163 0.04692 = 0.05454 -0.00091 0.02629 -0.00116 AFIX 43 H394 2 0.071317 0.694815 -0.059976 11.00000 -1.20000 AFIX 0 C335 1 0.388949 0.092089 0.535915 11.00000 0.17831 0.05203 = 0.07449 -0.00103 0.04577 -0.00081 AFIX 43 H335 2 0.389896 0.052699 0.518434 11.00000 -1.20000 AFIX 0 C314 1 0.425702 -0.278737 0.781915 11.00000 0.16580 0.04891 = 0.12028 -0.04740 0.04793 -0.01229 AFIX 43 H314 2 0.430518 -0.329920 0.773368 11.00000 -1.20000 AFIX 0 C337 1 0.351118 0.453709 0.554399 11.00000 0.09204 0.16419 = 0.15188 -0.08511 -0.00665 0.00197 AFIX 43 H337 2 0.358428 0.483343 0.571615 11.00000 -1.20000 AFIX 0 C319 1 0.402681 -0.329324 0.668317 11.00000 0.20276 0.06528 = 0.06773 -0.00588 0.04718 0.00133 AFIX 43 H319 2 0.405045 -0.391524 0.670198 11.00000 -1.20000 AFIX 0 C383 1 0.106153 1.238593 0.233501 11.00000 0.15549 0.08320 = 0.07765 -0.05209 0.04206 -0.02131 AFIX 43 H383 2 0.112078 1.273325 0.250962 11.00000 -1.20000 AFIX 0 C366 1 0.241430 0.283968 0.126002 11.00000 0.24064 0.05936 = 0.06560 0.01144 0.05955 0.01064 AFIX 43 H366 2 0.240837 0.309351 0.104956 11.00000 -1.20000 AFIX 0 PART 1 C374 1 0.165234 0.978505 0.212546 81.00000 0.10783 0.07923 = 0.09084 -0.01869 0.00590 0.00559 AFIX 43 H374 2 0.159977 1.017125 0.226097 81.00000 -1.20000 AFIX 0 PART 0 C315 1 0.437041 -0.225778 0.803687 11.00000 0.11627 0.07426 = 0.11487 -0.03400 0.03308 0.00442 AFIX 43 H315 2 0.448760 -0.241425 0.811150 11.00000 -1.20000 AFIX 0 C408 1 0.069005 0.796854 -0.213853 11.00000 0.26449 0.06591 = 0.06198 -0.01856 0.07620 -0.02785 AFIX 43 H408 2 0.066795 0.824247 -0.234697 11.00000 -1.20000 AFIX 0 C322 1 0.394871 -0.154193 0.662206 11.00000 0.19650 0.05903 = 0.07459 -0.02324 0.05614 -0.01894 AFIX 43 H322 2 0.392154 -0.092312 0.660928 11.00000 -1.20000 AFIX 0 PART 2 C331 1 0.406400 -0.174698 0.492892 10.71541 0.18196 0.05675 = 0.03544 -0.01042 0.03402 -0.01310 AFIX 43 H331 2 0.405333 -0.111585 0.491188 10.71541 -1.20000 AFIX 0 PART 1 C392 1 0.057428 0.852298 -0.018902 11.00000 0.20689 0.05113 = 0.04566 0.00130 0.03955 0.00263 AFIX 43 H392 2 0.053613 0.912619 -0.020229 11.00000 -1.20000 AFIX 0 PART 0 C340 1 0.331684 0.365600 0.505984 11.00000 0.12962 0.11138 = 0.16337 -0.08708 0.00125 0.02173 AFIX 43 H340 2 0.325016 0.329755 0.489712 11.00000 -1.20000 AFIX 0 C333 1 0.391229 0.120518 0.592257 11.00000 0.26536 0.04402 = 0.08878 -0.02004 0.07398 0.00165 AFIX 43 H333 2 0.392101 0.099778 0.614011 11.00000 -1.20000 AFIX 0 C367 1 0.237467 0.338654 0.152322 11.00000 0.20025 0.05740 = 0.06383 0.00217 0.04798 -0.00668 AFIX 43 H367 2 0.235642 0.401196 0.149857 11.00000 -1.20000 AFIX 0 PART 1 C376 1 0.165552 0.898923 0.161829 81.00000 0.10783 0.07923 = 0.09084 -0.01869 0.00590 0.00559 AFIX 43 H376 2 0.159242 0.876609 0.141998 81.00000 -1.20000 AFIX 0 PART 0 C332 1 0.390142 0.214326 0.585432 11.00000 0.13472 0.04992 = 0.10860 -0.01896 0.03664 -0.01062 AFIX 43 H332 2 0.391144 0.256374 0.602718 11.00000 -1.20000 AFIX 0 PART 1 C391 1 0.059105 0.804210 0.010377 11.00000 0.23377 0.04410 = 0.05021 0.00369 0.04429 -0.00463 AFIX 43 H391 2 0.056064 0.833086 0.028902 11.00000 -1.20000 AFIX 0 PART 0 C369 1 0.220720 0.634713 0.250467 11.00000 0.18120 0.05007 = 0.08809 -0.00932 0.04080 0.00906 AFIX 43 H369 2 0.219154 0.613689 0.271273 11.00000 -1.20000 AFIX 0 PART 1 C373 1 0.183793 0.954340 0.219517 81.00000 0.10783 0.07923 = 0.09084 -0.01869 0.00590 0.00559 AFIX 43 H373 2 0.190351 0.969091 0.240118 81.00000 -1.20000 AFIX 0 PART 0 C371 1 0.221528 0.611528 0.193010 11.00000 0.19676 0.04865 = 0.10652 0.00749 0.07139 0.02196 AFIX 43 H371 2 0.222112 0.573303 0.175036 11.00000 -1.20000 AFIX 0 C338 1 0.333733 0.473087 0.549215 11.00000 0.19669 0.17682 = 0.12359 -0.11144 0.05906 -0.03895 AFIX 43 H338 2 0.329514 0.515827 0.562788 11.00000 -1.20000 AFIX 0 PART 1 C377 1 0.183264 0.891595 0.168460 81.00000 0.10783 0.07923 = 0.09084 -0.01869 0.00590 0.00559 AFIX 43 H377 2 0.189570 0.871487 0.152297 81.00000 -1.20000 AFIX 0 PART 0 C341 1 0.348637 0.356222 0.511438 11.00000 0.14396 0.17801 = 0.16360 -0.11339 -0.01521 0.05528 AFIX 43 H341 2 0.354060 0.320693 0.497189 11.00000 -1.20000 AFIX 0 PART 2 C330 1 0.409982 -0.223616 0.467758 10.71541 0.18196 0.05675 = 0.03544 -0.01042 0.03402 -0.01310 AFIX 43 H330 2 0.411632 -0.193160 0.448526 10.71541 -1.20000 AFIX 0 PART 0 C387 1 0.106314 0.801907 0.109670 11.00000 0.14318 0.12177 = 0.18454 -0.10961 0.03959 -0.00560 AFIX 43 H387 2 0.118260 0.805012 0.108380 11.00000 -1.20000 AFIX 0 C386 1 0.095143 0.750583 0.086830 11.00000 0.15792 0.10952 = 0.12941 -0.07553 0.02313 0.00705 AFIX 43 H386 2 0.099283 0.725539 0.068669 11.00000 -1.20000 AFIX 0 PART 2 I316 3 0.049997 1.393784 0.218490 10.78519 0.25436 0.10355 = 0.11456 0.05210 0.08998 0.05162 ZN38 6 0.079350 1.358121 0.247913 10.78519 0.18502 0.05342 = 0.05289 0.00963 0.05426 0.01178 I315 3 0.103273 1.469726 0.266582 10.78519 0.22472 0.05145 = 0.09211 -0.02380 0.06935 -0.01224 PART 0 C345 1 0.273874 0.610824 0.538793 11.00000 0.15254 0.09336 = 0.07351 -0.00637 0.04735 -0.00984 PART 2 I409 3 0.233916 0.014251 0.393043 -21.00000 0.20413 0.06526 = 0.10350 0.00929 0.04732 0.00394 ZN45 6 0.225168 0.176183 0.396181 -21.00000 0.14574 0.07394 = 0.06227 -0.00444 0.02992 -0.01616 I410 3 0.194854 0.210936 0.405414 -21.00000 0.35936 0.10801 = 0.18834 -0.00268 0.09231 -0.09193 I406 3 0.382934 -0.396870 0.394641 -31.00000 0.34694 0.12885 = 0.06945 -0.04988 0.08983 -0.08668 ZN43 6 0.413041 -0.370410 0.421174 -31.00000 0.19624 0.03824 = 0.04269 0.00735 0.06317 -0.02278 I405 3 0.437674 -0.481273 0.435918 -31.00000 0.36950 0.08005 = 0.21670 0.03807 0.14481 0.02010 I402 3 0.559702 -0.085008 0.813669 -41.00000 0.23123 0.09154 = 0.15833 0.04598 0.04963 -0.00809 ZN41 6 0.550040 -0.105937 0.867791 -41.00000 0.21957 0.03749 = 0.11294 0.01222 0.02211 -0.02124 I401 3 0.562927 -0.013989 0.916335 -41.00000 0.23340 0.08857 = 0.12307 -0.02458 0.01965 0.01258 I314 3 0.228151 0.917585 0.148066 -51.00000 0.15833 0.07425 = 0.12419 0.01939 0.05716 0.00628 ZN37 6 0.218146 0.896859 0.202276 -51.00000 0.11112 0.05121 = 0.09486 0.00312 0.02838 0.00348 I313 3 0.230416 0.990075 0.251880 -51.00000 0.10716 0.05856 = 0.14168 -0.01905 0.01734 -0.00037 PART 0 AFIX 66 N301 4 0.521947 -0.074102 0.881233 11.00000 0.14589 0.04161 = 0.11613 0.01285 -0.01385 -0.02225 C305 1 0.512488 -0.116076 0.854226 11.00000 0.19258 0.07367 = 0.24573 -0.02768 0.06508 0.00550 AFIX 43 H305 2 0.518179 -0.152861 0.840764 11.00000 -1.20000 AFIX 65 C304 1 0.494705 -0.104226 0.846916 11.00000 0.12043 0.16601 = 0.14906 -0.01177 0.00418 0.00565 AFIX 43 H304 2 0.488240 -0.132913 0.828458 11.00000 -1.20000 AFIX 65 C303 1 0.486379 -0.050404 0.866612 11.00000 0.12596 0.05753 = 0.09543 0.01343 0.03113 0.00334 C302 1 0.495837 -0.008430 0.893619 11.00000 0.11820 0.07507 = 0.23120 -0.05010 -0.04730 -0.00050 AFIX 43 H302 2 0.490146 0.028355 0.907081 11.00000 -1.20000 AFIX 65 C301 1 0.513620 -0.020279 0.900929 11.00000 0.17957 0.12541 = 0.15391 -0.03569 0.02644 0.02243 AFIX 43 H301 2 0.520084 0.008409 0.919387 11.00000 -1.20000 AFIX 0 C349 1 0.256758 0.638476 0.529028 11.00000 0.17150 0.07872 = 0.04256 0.00116 0.03876 0.00973 AFIX 43 H349 2 0.249566 0.604064 0.513024 11.00000 -1.20000 AFIX 0 C346 1 0.284578 0.663264 0.562592 11.00000 0.15153 0.12429 = 0.13511 -0.06116 0.04751 -0.00198 AFIX 43 H346 2 0.296492 0.650298 0.569210 11.00000 -1.20000 AFIX 0 PART 2 I404 3 0.362652 -0.323986 0.742229 -61.00000 0.25834 0.18084 = 0.12259 0.00187 0.04688 -0.07957 ZN42 6 0.394009 -0.342431 0.737002 -61.00000 0.29516 0.06700 = 0.06127 -0.02444 0.05352 -0.01438 I403 3 0.408774 -0.491232 0.734638 -61.00000 0.48238 0.05719 = 0.06673 0.00505 0.05315 0.02480 PART 1 I308 3 0.393338 0.410999 0.490663 10.42339 0.14373 0.10753 = 0.36304 0.02232 0.08709 0.00366 ZN34 6 0.384405 0.380096 0.544527 10.42339 0.13940 0.04912 = 0.12204 -0.01352 0.02759 -0.00248 I307 3 0.396266 0.471677 0.594988 10.42339 0.10497 0.07491 = 0.39240 -0.06383 0.00216 0.00287 PART 0 N317 4 0.259477 0.762534 0.564385 11.00000 0.17016 0.07042 = 0.09894 -0.00008 0.05971 -0.00860 C347 1 0.276217 0.738448 0.576357 11.00000 0.17686 0.11755 = 0.13598 -0.03959 0.05418 0.01652 AFIX 43 H347 2 0.282531 0.771225 0.593961 11.00000 -1.20000 AFIX 0 PART 2 ZN46 6 0.260547 0.129995 0.101540 -71.00000 0.25820 0.05391 = 0.06105 -0.00635 0.09333 -0.03146 I412 3 0.235407 0.058733 0.064726 -71.00000 0.37398 0.13276 = 0.08716 -0.04997 0.08964 -0.16361 I411 3 0.287358 0.054222 0.130552 -71.00000 0.28619 0.07679 = 0.29346 0.10723 0.21301 0.07667 I408 3 0.393710 0.393190 0.486749 10.53218 0.14997 0.04031 = 0.07512 0.00588 0.03602 0.00561 ZN44 6 0.384499 0.379447 0.541631 10.53218 0.13940 0.04912 = 0.12204 -0.01352 0.02759 -0.00248 I407 3 0.398130 0.477396 0.589774 10.53218 0.10791 0.04544 = 0.07366 -0.01128 0.02038 -0.00476 PART 3 I508 3 0.382373 0.400572 0.478639 10.04442 10.08000 I507 3 0.385137 0.478533 0.584035 10.04442 10.08000 ZN54 6 0.384697 0.364567 0.538169 10.04442 10.08000 PART 0 C365 1 0.245847 0.160056 0.157853 11.00000 0.16955 0.06377 = 0.06443 0.00904 0.04862 0.00808 AFIX 43 H365 2 0.249119 0.098894 0.159228 11.00000 -1.20000 AFIX 0 C348 1 0.249703 0.713435 0.541437 11.00000 0.19807 0.07249 = 0.09922 -0.01399 0.05741 0.00278 AFIX 43 H348 2 0.238044 0.729767 0.533719 11.00000 -1.20000 AFIX 0 PART 2 I417 3 0.080762 0.510308 0.056604 10.51162 0.20404 0.07043 = 0.08372 0.01883 0.03872 0.01102 ZN49 6 0.063665 0.654291 0.057120 10.51162 0.10885 0.05167 = 0.06292 -0.00529 0.00977 -0.02479 I418 3 0.032890 0.664984 0.067722 10.51162 0.09139 0.15600 = 0.11392 0.02614 0.01325 -0.03815 PART 3 I517 3 0.095588 0.528225 0.059758 10.04023 10.08000 ZN59 6 0.071825 0.644363 0.057156 10.04023 10.08000 I518 3 0.040636 0.604715 0.058435 10.04023 10.08000 PART 0 O3A 5 0.458467 0.429536 0.307105 10.50480 0.08034 0.06479 = 0.07694 -0.01208 0.01943 0.01173 C1A 1 0.459866 0.172713 0.237711 10.50480 0.14505 0.03849 = 0.07368 0.00542 0.04982 -0.00151 AFIX 43 H1A 2 0.458213 0.111039 0.232767 10.50480 -1.20000 AFIX 0 O1A 5 0.504873 0.253803 0.299310 10.50480 0.11335 0.05093 = 0.08219 0.03318 0.04942 0.01882 AFIX 83 H1AA 2 0.500684 0.202076 0.298700 10.50480 -1.50000 AFIX 0 O2A 5 0.477104 0.468685 0.207869 10.50480 0.13039 0.04202 = 0.07559 0.01270 0.02395 -0.03123 C5A 1 0.476774 0.289262 0.267711 10.50480 0.10729 0.03841 = 0.07629 0.01260 0.04554 0.00720 C12A 1 0.463843 0.488733 0.286287 10.50480 0.07722 0.05751 = 0.07298 -0.01503 0.00732 0.00403 C4A 1 0.466138 0.352968 0.249602 10.50480 0.09697 0.03501 = 0.06818 0.00334 0.03799 0.00049 C6A 1 0.473453 0.199729 0.261664 10.50480 0.13209 0.03881 = 0.07775 0.00664 0.05117 0.00712 AFIX 43 H6A 2 0.480513 0.156047 0.273976 10.50480 -1.20000 AFIX 0 C8A 1 0.473584 0.508174 0.235535 10.50480 0.10553 0.04644 = 0.08000 0.00743 0.01363 -0.01237 C11A 1 0.465315 0.579852 0.293131 10.50480 0.09504 0.05961 = 0.08340 -0.02187 -0.00569 0.00106 AFIX 43 H11A 2 0.462428 0.603510 0.312669 10.50480 -1.20000 AFIX 0 C9A 1 0.475171 0.598721 0.242065 10.50480 0.09260 0.04819 = 0.09006 0.00714 -0.00596 -0.00812 AFIX 43 H9A 2 0.479122 0.637062 0.226709 10.50480 -1.20000 AFIX 0 C14A 1 0.484776 0.524812 0.186109 10.50480 0.14705 0.05801 = 0.12677 0.03799 0.06201 -0.01057 AFIX 131 H14A 2 0.481780 0.501930 0.163846 10.50480 -1.50000 H14B 2 0.497358 0.524758 0.192658 10.50480 -1.50000 H14C 2 0.480406 0.585924 0.187023 10.50480 -1.50000 AFIX 0 C2A 1 0.448755 0.235371 0.221071 10.50480 0.12453 0.03262 = 0.07679 0.00504 0.04684 -0.01430 AFIX 43 H2A 2 0.439138 0.217064 0.205481 10.50480 -1.20000 AFIX 0 C15A 1 0.454162 0.461451 0.337133 10.50480 0.11093 0.13847 = 0.10646 -0.02767 0.06067 0.01310 AFIX 131 H15A 2 0.443397 0.495771 0.332701 10.50480 -1.50000 H15B 2 0.463480 0.499834 0.348046 10.50480 -1.50000 H15C 2 0.452666 0.410582 0.351193 10.50480 -1.50000 AFIX 0 C7A 1 0.467846 0.450699 0.257855 10.50480 0.09747 0.03831 = 0.07016 -0.00205 0.01701 -0.00242 C13A 1 0.491234 0.317656 0.293726 10.50480 0.11849 0.04491 = 0.09739 0.00589 0.02491 0.02044 AFIX 23 H13A 2 0.495899 0.375324 0.287453 10.50480 -1.20000 H13B 2 0.486685 0.327174 0.314210 10.50480 -1.20000 AFIX 0 PART 2 C473 1 0.184887 0.987001 0.207521 -81.00000 0.10783 0.07923 = 0.09084 -0.01869 0.00590 0.00559 AFIX 43 H473 2 0.192523 1.032512 0.217101 -81.00000 -1.20000 AFIX 0 C474 1 0.166042 1.002415 0.203739 -81.00000 0.10783 0.07923 = 0.09084 -0.01869 0.00590 0.00559 AFIX 43 H474 2 0.161147 1.051606 0.213350 -81.00000 -1.20000 AFIX 0 C476 1 0.164385 0.865068 0.171820 -81.00000 0.10783 0.07923 = 0.09084 -0.01869 0.00590 0.00559 AFIX 43 H476 2 0.157353 0.821440 0.159419 -81.00000 -1.20000 AFIX 0 C477 1 0.182114 0.857717 0.177061 -81.00000 0.10783 0.07923 = 0.09084 -0.01869 0.00590 0.00559 AFIX 43 H477 2 0.187649 0.813986 0.165893 -81.00000 -1.20000 AFIX 0 C350 1 0.259358 0.251426 0.427726 11.00000 0.13406 0.15172 = 0.12075 -0.07841 0.03597 -0.02920 AFIX 43 H350 2 0.263379 0.223566 0.409938 11.00000 -1.20000 AFIX 0 C351 1 0.271891 0.294254 0.450842 11.00000 0.13952 0.13078 = 0.11556 -0.07694 0.04281 -0.03045 AFIX 43 H351 2 0.283937 0.285574 0.451657 11.00000 -1.20000 AFIX 0 PART 1 C430 1 0.401083 -0.230865 0.464188 10.28459 0.18196 0.05675 = 0.03544 -0.01042 0.03402 -0.01310 AFIX 43 H430 2 0.399888 -0.203086 0.443439 10.28459 -1.20000 AFIX 0 C429 1 0.406511 -0.352723 0.493687 10.28459 0.18196 0.05675 = 0.03544 -0.01042 0.03402 -0.01310 AFIX 43 H429 2 0.411213 -0.411296 0.496050 10.28459 -1.20000 AFIX 0 C431 1 0.397789 -0.180868 0.489267 10.28459 0.18196 0.05675 = 0.03544 -0.01042 0.03402 -0.01310 AFIX 43 H431 2 0.393465 -0.121657 0.486207 10.28459 -1.20000 AFIX 0 C428 1 0.400839 -0.314166 0.520532 10.28459 0.18196 0.05675 = 0.03544 -0.01042 0.03402 -0.01310 AFIX 43 H428 2 0.397173 -0.348151 0.537368 10.28459 -1.20000 AFIX 0 C427 1 0.401075 -0.220777 0.520241 10.28459 0.18196 0.05675 = 0.03544 -0.01042 0.03402 -0.01310 N411 4 0.405765 -0.314092 0.466168 10.28459 0.18196 0.05675 = 0.03544 -0.01042 0.03402 -0.01310 PART 0 C3A 1 0.451909 0.325367 0.227562 10.50480 0.10339 0.03508 = 0.06057 -0.00319 0.04269 -0.00733 AFIX 43 H3A 2 0.444179 0.368748 0.216704 10.50480 -1.20000 AFIX 0 C10A 1 0.471135 0.634824 0.270468 10.50480 0.09700 0.05787 = 0.09515 -0.01293 -0.01494 -0.00959 AFIX 43 H10A 2 0.472353 0.697195 0.274414 10.50480 -1.20000 AFIX 0 HKLF 4 REM 2022ncs7006b_rc1_a.res in C2/c REM R1 = 0.1738 for 29042 Fo > 4sig(Fo) and 0.2071 for all 43775 data REM 1877 parameters refined using 958 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.566, deepest hole -1.106, 1-sigma level 0.267 Q1 1 0.4162 -0.4451 0.7336 11.00000 0.05 1.57 Q2 1 0.0786 1.4850 0.2532 11.00000 0.05 1.47 Q3 1 0.5577 -0.0950 0.8416 11.00000 0.05 1.43 Q4 1 0.1793 0.1947 0.3996 11.00000 0.05 1.41 Q5 1 0.2192 0.9418 0.2992 11.00000 0.05 1.34 Q6 1 0.5381 -0.0384 0.9391 11.00000 0.05 1.33 Q7 1 0.1752 0.9235 0.0820 11.00000 0.05 1.32 Q8 1 0.1631 0.7867 0.0806 11.00000 0.05 1.26 Q9 1 0.2591 0.0251 0.4012 11.00000 0.05 1.20 Q10 1 0.5172 0.2150 0.9047 11.00000 0.05 1.17 Q11 1 0.0584 1.3612 0.2351 11.00000 0.05 1.14 Q12 1 0.5000 0.0119 0.2500 10.50000 0.05 1.14 Q13 1 0.5632 -0.0396 0.8664 11.00000 0.05 1.11 Q14 1 0.3578 0.3372 0.6248 11.00000 0.05 1.09 Q15 1 0.0592 1.4543 0.2228 11.00000 0.05 1.09 Q16 1 0.1985 0.0939 0.0585 11.00000 0.05 1.07 Q17 1 0.1789 0.9395 0.3021 11.00000 0.05 1.04 Q18 1 0.0402 1.3246 0.2032 11.00000 0.05 1.04 Q19 1 0.3396 -0.2925 0.7397 11.00000 0.05 1.03 Q20 1 0.5002 0.3944 0.1040 11.00000 0.05 1.01 Q21 1 0.4812 0.0982 0.9817 11.00000 0.05 1.00 Q22 1 0.3502 -0.3259 0.4855 11.00000 0.05 0.99 Q23 1 0.3761 0.2997 0.6646 11.00000 0.05 0.96 Q24 1 0.0786 0.5583 0.0605 11.00000 0.05 0.96 Q25 1 0.3603 0.2620 0.6403 11.00000 0.05 0.96 Q26 1 0.4879 0.7688 0.1537 11.00000 0.05 0.96 Q27 1 0.1224 1.4604 0.2839 11.00000 0.05 0.94 Q28 1 0.1985 -0.0631 0.3339 11.00000 0.05 0.92 Q29 1 0.1838 1.1581 0.1437 11.00000 0.05 0.91 Q30 1 0.4795 0.2625 0.9818 11.00000 0.05 0.91 Q31 1 0.4423 -0.4912 0.4611 11.00000 0.05 0.87 Q32 1 0.1681 1.3190 0.2396 11.00000 0.05 0.87 Q33 1 0.3635 0.4386 0.6646 11.00000 0.05 0.87 Q34 1 0.2204 0.8794 0.1376 11.00000 0.05 0.86 Q35 1 0.3793 -0.3457 0.7388 11.00000 0.05 0.86 Q36 1 0.3800 0.0384 0.8207 11.00000 0.05 0.86 Q37 1 0.3773 -0.4399 0.3958 11.00000 0.05 0.85 Q38 1 0.2194 0.0198 0.3866 11.00000 0.05 0.84 Q39 1 0.3559 0.6622 0.6196 11.00000 0.05 0.84 Q40 1 0.1388 0.7146 0.0636 11.00000 0.05 0.84 Q41 1 0.0768 0.9799 -0.1030 11.00000 0.05 0.83 Q42 1 0.4633 0.2156 0.9955 11.00000 0.05 0.82 Q43 1 0.3789 0.3805 0.5659 11.00000 0.05 0.82 Q44 1 0.3761 -0.5940 0.6955 11.00000 0.05 0.82 Q45 1 0.2803 0.0338 0.1205 11.00000 0.05 0.81 Q46 1 0.1612 1.2658 0.2631 11.00000 0.05 0.81 Q47 1 0.1842 0.6840 0.0962 11.00000 0.05 0.81 Q48 1 0.3009 0.0815 0.4340 11.00000 0.05 0.80 Q49 1 0.2010 0.7909 0.3192 11.00000 0.05 0.80 Q50 1 0.1816 0.6405 0.1206 11.00000 0.05 0.79 Q51 1 0.0389 0.6255 0.0745 11.00000 0.05 0.79 Q52 1 0.3551 -0.3039 0.5342 11.00000 0.05 0.78 Q53 1 0.1807 0.7653 0.0965 11.00000 0.05 0.78 Q54 1 0.0864 1.3395 0.2605 11.00000 0.05 0.77 Q55 1 0.3944 0.4460 0.5400 11.00000 0.05 0.77 Q56 1 0.3601 -0.3192 0.7187 11.00000 0.05 0.77 Q57 1 0.1966 0.8973 0.1993 11.00000 0.05 0.76 Q58 1 0.1467 0.6265 0.1824 11.00000 0.05 0.76 Q59 1 0.3570 -0.0359 0.4527 11.00000 0.05 0.76 Q60 1 0.4840 0.8483 0.1945 11.00000 0.05 0.75 Q61 1 0.0191 0.7232 0.0620 11.00000 0.05 0.75 Q62 1 0.1791 0.8648 0.2814 11.00000 0.05 0.75 Q63 1 0.3978 -0.4001 0.4022 11.00000 0.05 0.75 Q64 1 0.3400 -0.0252 0.5564 11.00000 0.05 0.75 Q65 1 0.2228 0.9644 0.2412 11.00000 0.05 0.75 Q66 1 0.5586 -0.0794 0.9643 11.00000 0.05 0.75 Q67 1 0.3558 -0.1978 0.5007 11.00000 0.05 0.74 Q68 1 0.1629 0.3855 0.4381 11.00000 0.05 0.73 Q69 1 0.1963 0.5077 0.0943 11.00000 0.05 0.73 Q70 1 0.1770 1.2184 0.1996 11.00000 0.05 0.73 Q71 1 0.5000 0.8433 0.2500 10.50000 0.05 0.72 Q72 1 0.3345 0.0152 0.5597 11.00000 0.05 0.72 Q73 1 0.0869 1.4173 0.2515 11.00000 0.05 0.71 Q74 1 0.4988 -0.0622 0.2783 11.00000 0.05 0.71 Q75 1 0.3795 -0.4831 0.7198 11.00000 0.05 0.71 Q76 1 0.1783 1.1737 0.2722 11.00000 0.05 0.71 Q77 1 0.4605 -0.4324 0.4788 11.00000 0.05 0.70 Q78 1 0.4847 0.6574 0.3817 11.00000 0.05 0.69 Q79 1 0.4780 0.3047 0.2786 11.00000 0.05 0.69 Q80 1 0.3426 0.8150 0.5824 11.00000 0.05 0.69 Q81 1 0.4991 0.7029 0.1342 11.00000 0.05 0.69 Q82 1 0.1955 1.1781 0.1802 11.00000 0.05 0.68 Q83 1 0.4836 0.1502 0.9646 11.00000 0.05 0.68 Q84 1 0.5008 0.8065 0.2873 11.00000 0.05 0.68 Q85 1 0.2045 0.5918 0.4857 11.00000 0.05 0.68 Q86 1 0.2987 0.0497 0.4595 11.00000 0.05 0.67 Q87 1 0.1639 1.2443 0.1623 11.00000 0.05 0.66 Q88 1 0.0951 0.4680 0.0621 11.00000 0.05 0.66 Q89 1 0.2368 0.9563 0.2054 11.00000 0.05 0.66 Q90 1 0.5222 -0.0931 0.8617 11.00000 0.05 0.66 Q91 1 0.4612 0.3208 0.9981 11.00000 0.05 0.66 Q92 1 0.1978 0.4244 0.4815 11.00000 0.05 0.66 Q93 1 0.1778 0.3171 0.1443 11.00000 0.05 0.65 Q94 1 0.3779 -0.3515 0.3991 11.00000 0.05 0.62 Q95 1 0.2014 0.6458 0.5379 11.00000 0.05 0.62 Q96 1 0.5582 0.0224 0.9376 11.00000 0.05 0.62 Q97 1 0.0174 1.0374 -0.0750 11.00000 0.05 0.61 Q98 1 0.4790 0.2164 0.2616 11.00000 0.05 0.61 Q99 1 0.3756 -0.0377 0.8596 11.00000 0.05 0.61 ; _shelx_res_checksum 9062 _shelx_hkl_file ; 0 0 -3 1.40 0.16 0 0 -4 19.06 0.42 0 0 -5 -0.06 0.26 0 0 -5 -0.48 0.34 0 0 -6 8187.63 132.11 0 0 -6 8260.23 132.11 0 0 -7 -0.16 0.39 0 0 -7 -0.51 0.49 0 0 -8 9.90 0.52 0 0 -8 11.74 0.63 0 0 -9 1.93 0.52 0 0 -9 1.11 0.64 0 0 -10 109.79 2.13 0 0 -10 127.61 2.22 0 0 -11 -0.40 0.68 0 0 -11 -0.76 0.81 0 0 -12 896.72 14.67 0 0 -14 167.51 3.16 0 0 -15 -1.18 1.08 0 0 -16 37.92 1.66 0 0 -17 -0.65 1.35 0 0 -18 266.28 4.95 0 0 -20 1299.03 21.45 0 0 -22 49.14 2.23 0 0 -23 -2.82 1.92 0 0 -24 452.87 8.22 0 0 -26 237.03 4.69 0 0 -26 217.91 3.74 0 0 27 -2.10 1.53 0 0 -27 -1.33 1.90 0 0 -27 -0.12 0.61 0 0 28 5.19 1.60 0 0 -28 7.48 1.99 0 0 -28 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0.13 90 2 6 0.11 0.12 -90 -4 18 0.61 0.14 -90 4 18 0.53 0.10 90 -4 -18 0.49 0.09 90 4 -18 0.77 0.25 90 -4 -18 0.38 0.32 -90 -4 17 -0.21 0.14 90 -4 -17 0.24 0.09 90 4 -17 0.36 0.25 90 -4 -17 0.34 0.32 -90 4 16 0.23 0.26 90 -4 -16 0.14 0.09 90 4 -16 0.50 0.25 90 -4 -16 0.17 0.32 90 4 -15 0.58 0.25 90 -4 -15 0.40 0.32 -90 4 15 0.30 0.27 90 4 -14 0.10 0.25 90 -4 -14 -0.06 0.32 -90 4 14 0.25 0.28 -90 4 13 0.14 0.28 -90 4 12 0.21 0.29 -90 4 11 0.17 0.30 -90 4 10 -0.08 0.30 -90 4 9 -0.06 0.31 -90 4 8 0.17 0.31 90 4 -7 0.45 0.10 -90 4 7 0.41 0.30 90 4 -6 0.54 0.11 90 -4 -6 0.53 0.11 -90 4 6 0.26 0.30 90 -4 -5 0.41 0.11 90 4 -5 0.30 0.11 -90 4 5 0.23 0.29 90 -4 -4 0.23 0.11 90 4 -4 -0.15 0.11 -90 4 4 0.20 0.29 90 -4 -3 0.24 0.11 90 4 -3 0.01 0.11 -90 4 3 -0.01 0.28 90 -4 -2 0.21 0.11 90 4 -2 0.10 0.12 -90 4 2 -0.14 0.28 90 -4 -1 0.58 0.51 -90 4 1 0.17 0.27 90 -4 -1 0.25 0.11 90 4 -1 0.10 0.12 -90 4 0 0.31 0.27 90 -4 0 0.04 0.11 -90 4 -1 0.16 0.27 90 -4 1 0.07 0.11 90 4 1 0.01 0.11 -90 4 -2 0.28 0.27 90 -4 2 0.09 0.11 90 4 2 0.04 0.11 -91 -1 21 0.12 0.12 91 -1 -21 0.09 0.09 91 1 -21 0.07 0.09 -91 1 21 -0.05 0.11 91 1 -21 -0.02 0.32 91 -1 -21 -0.34 0.34 -91 -1 20 0.42 0.12 91 -1 -20 0.52 0.09 91 1 -20 0.38 0.09 -91 1 20 0.33 0.12 91 1 -20 0.20 0.32 91 -1 -20 0.15 0.35 -91 -1 19 0.09 0.12 91 -1 -19 0.28 0.09 91 1 -19 0.19 0.09 -91 1 19 0.17 0.12 91 1 -19 0.39 0.32 91 -1 -19 -0.13 0.35 -91 -1 18 0.11 0.12 91 -1 -18 0.10 0.09 91 1 -18 0.04 0.09 -91 1 18 0.27 0.12 91 1 -18 0.09 0.32 91 -1 -18 -0.06 0.35 -91 -1 17 0.12 0.13 91 -1 -17 0.09 0.09 91 1 -17 0.04 0.09 -91 1 17 0.18 0.12 91 1 -17 0.03 0.32 91 -1 -17 -0.26 0.35 91 -1 -16 0.23 0.09 91 1 -16 0.08 0.09 91 -1 -16 -0.09 0.35 91 -1 -15 -0.07 0.09 91 1 -15 -0.08 0.09 91 1 -15 0.38 0.33 91 -1 -15 -0.37 0.35 91 -1 -14 0.06 0.10 91 1 -14 0.01 0.09 91 1 -14 0.14 0.33 91 -1 -14 0.44 0.35 91 1 -13 0.15 0.10 91 -1 -13 0.23 0.10 91 -1 -12 0.03 0.10 91 1 -12 -0.02 0.10 91 1 -11 0.09 0.10 91 -1 -11 -0.06 0.10 91 1 -10 0.05 0.11 91 -1 -10 0.04 0.11 91 1 -9 0.02 0.12 91 -1 -9 0.16 0.11 91 -1 -8 0.21 0.12 91 1 -8 0.18 0.13 91 -1 -7 0.25 0.13 91 1 -7 0.11 0.14 91 1 -6 0.17 0.14 91 -1 -6 0.27 0.14 91 1 -5 0.18 0.14 91 -1 -5 0.05 0.14 91 1 -4 0.05 0.15 91 -1 -4 0.07 0.14 91 1 -3 0.01 0.15 91 -1 -3 0.18 0.14 91 1 -2 0.13 0.15 91 -1 -2 0.28 0.14 91 1 -1 0.16 0.15 91 -1 -1 0.14 0.14 91 1 0 0.24 0.14 91 -1 0 0.06 0.14 91 1 1 0.06 0.14 91 -1 1 0.15 0.13 91 1 2 0.16 0.13 91 -1 2 0.09 0.13 91 1 3 0.05 0.13 91 1 4 0.04 0.12 91 1 5 0.03 0.12 -91 3 18 0.17 0.10 91 -3 -18 0.19 0.09 -91 -3 18 0.15 0.13 91 3 -18 -0.29 0.27 91 -3 -18 0.01 0.32 91 -3 -17 0.25 0.09 91 3 -17 0.10 0.27 91 -3 -17 0.07 0.32 91 -3 -16 0.32 0.09 91 3 -16 0.44 0.27 91 -3 -16 0.52 0.32 91 -3 -15 0.01 0.09 91 3 -15 -0.05 0.27 91 -3 -15 0.08 0.32 91 -3 -14 -0.02 0.09 91 3 -14 -0.19 0.27 91 -3 -14 -0.04 0.32 91 -3 -13 -0.03 0.09 -91 3 12 0.19 0.26 91 -3 -12 0.02 0.09 91 3 -12 0.03 0.09 91 3 -11 0.04 0.09 91 -3 -11 -0.08 0.10 -91 3 10 0.25 0.27 91 -3 -10 0.14 0.10 91 3 -10 0.25 0.09 -91 3 9 0.34 0.27 91 3 -9 -0.03 0.10 -91 3 8 0.31 0.27 91 3 -8 -0.04 0.10 -91 3 7 0.23 0.27 91 3 -7 -0.07 0.11 -91 3 6 0.15 0.27 91 3 -6 -0.04 0.12 -91 3 5 0.20 0.27 91 3 -5 -0.02 0.12 -91 3 4 -0.05 0.26 91 3 -4 -0.15 0.12 -91 3 3 0.13 0.26 91 3 -3 -0.11 0.12 -91 3 2 0.13 0.26 91 3 -2 0.18 0.12 -91 3 1 0.05 0.26 91 3 -1 0.11 0.12 91 -3 -1 0.01 0.13 -91 3 0 -0.04 0.26 91 3 0 0.12 0.12 91 -3 0 0.12 0.13 -91 3 -1 -0.04 0.26 91 3 1 0.04 0.12 91 -3 1 0.18 0.13 -91 3 -2 0.57 0.26 91 3 2 -0.01 0.11 91 -3 2 0.30 0.12 -92 0 19 -0.02 0.11 92 0 -19 0.10 0.08 -92 0 18 -0.05 0.11 92 0 -18 0.01 0.08 92 0 -18 -0.16 0.31 92 0 -17 -0.02 0.08 92 0 -17 -0.17 0.31 92 0 -16 0.03 0.08 92 0 -15 -0.03 0.09 92 0 -14 0.11 0.09 92 0 -13 0.05 0.09 92 0 -12 -0.05 0.09 92 0 -10 -0.07 0.10 92 0 -9 0.05 0.10 92 0 -8 -0.14 0.11 92 0 -7 -0.08 0.12 92 0 -6 -0.04 0.13 92 0 -5 -0.09 0.13 92 0 -4 0.05 0.13 92 0 -3 0.13 0.14 92 0 -2 0.21 0.14 92 0 -1 0.04 0.13 92 0 0 -0.14 0.13 92 0 1 -0.03 0.13 92 0 2 0.00 0.12 92 0 3 0.06 0.12 -92 -2 18 0.22 0.13 92 -2 -18 0.22 0.08 92 2 -18 -0.16 0.28 92 -2 -18 0.49 0.31 92 -2 -17 0.25 0.08 92 2 -17 0.08 0.28 92 -2 -17 0.62 0.31 92 -2 -16 0.31 0.09 92 2 -16 0.13 0.08 92 -2 -15 0.01 0.09 92 2 -15 0.00 0.08 92 2 -15 -0.15 0.28 92 -2 -15 -0.08 0.31 92 -2 -14 -0.03 0.09 92 2 -13 -0.13 0.09 92 -2 -13 -0.09 0.09 92 2 -12 -0.06 0.09 92 -2 -12 0.01 0.09 92 2 -11 -0.05 0.09 92 -2 -11 0.17 0.09 92 -2 -10 0.18 0.09 92 2 -10 0.09 0.09 92 2 -9 -0.02 0.10 92 -2 -9 0.00 0.10 92 2 -8 -0.01 0.10 92 -2 -8 0.08 0.10 92 2 -7 0.17 0.11 92 -2 -7 0.14 0.10 92 -2 -6 0.01 0.11 92 2 -6 0.02 0.12 92 -2 -5 0.08 0.11 92 2 -5 0.14 0.12 92 -2 -4 0.25 0.12 92 2 -4 0.25 0.13 92 2 -3 0.17 0.13 -92 2 3 -0.02 0.24 92 2 -2 -0.19 0.13 -92 2 2 0.07 0.24 92 2 -1 -0.12 0.12 -92 2 1 -0.11 0.25 92 2 0 -0.06 0.12 -92 2 0 -0.18 0.25 92 2 1 -0.01 0.12 -92 2 -1 -0.07 0.24 -92 4 11 0.17 0.24 -92 4 10 0.33 0.24 -92 4 9 0.29 0.24 -92 4 8 0.31 0.24 92 -4 -7 0.14 0.09 -92 4 7 0.33 0.24 92 -4 -6 0.04 0.09 -92 4 6 0.30 0.24 92 -4 -5 0.21 0.09 -92 4 5 0.21 0.24 93 -1 -17 0.09 0.08 93 1 -17 0.03 0.07 93 -1 -16 0.13 0.08 93 1 -16 0.11 0.08 93 -1 -16 0.38 0.29 93 -1 -15 0.28 0.08 93 1 -15 0.19 0.08 93 1 -14 0.05 0.08 93 -1 -14 0.04 0.08 93 1 -13 0.27 0.08 93 -1 -13 0.10 0.09 93 1 -12 0.42 0.09 93 -1 -12 0.31 0.09 93 1 -11 0.16 0.09 93 -1 -11 0.12 0.09 93 1 -10 0.10 0.09 93 -1 -10 0.01 0.09 93 1 -9 0.16 0.09 93 -1 -9 0.14 0.09 93 1 -8 -0.13 0.10 93 -1 -8 -0.06 0.10 93 1 -7 -0.08 0.11 93 -1 -7 0.15 0.10 93 1 -6 0.22 0.12 93 -1 -6 0.48 0.11 93 -1 -5 0.09 0.12 93 1 -5 -0.11 0.12 93 1 -4 0.03 0.12 93 -1 -4 0.03 0.12 93 1 -3 0.32 0.12 93 -1 -3 0.20 0.12 93 1 -2 0.19 0.12 93 -1 -2 0.12 0.12 93 1 -1 0.06 0.12 93 -1 -1 0.13 0.12 93 1 0 -0.09 0.12 93 -1 0 -0.04 0.11 93 -3 -12 0.06 0.08 93 -3 -11 0.19 0.08 93 -3 -10 0.15 0.08 93 3 -9 0.19 0.08 93 3 -8 0.15 0.07 -93 3 8 0.40 0.21 93 3 -7 0.05 0.08 -93 3 7 0.45 0.21 93 3 -6 0.01 0.08 -93 3 6 0.19 0.22 93 3 -5 -0.07 0.09 -93 3 5 0.22 0.22 94 0 -14 0.21 0.08 94 0 -13 0.00 0.08 94 0 -12 0.05 0.08 94 0 -11 -0.02 0.08 94 0 -10 -0.01 0.08 94 0 -9 -0.02 0.08 94 0 -8 -0.06 0.09 94 0 -7 0.08 0.09 94 0 -6 0.50 0.10 94 0 -5 0.40 0.11 94 0 -4 0.57 0.11 94 0 -3 0.28 0.11 94 2 -10 0.01 0.08 94 -2 -10 0.09 0.08 94 2 -9 0.01 0.08 94 -2 -9 0.15 0.08 94 -2 -8 0.05 0.08 94 2 -8 0.05 0.08 94 2 -7 0.15 0.08 94 -2 -7 0.13 0.08 0 0 0 0.00 0.00 TITL 2022NCS7006b_RC1 in C2/c REM C2/c (#15 in standard setting) CELL 1.54184 78.549008 14.968235 41.688316 90.0000 99.7094 90.0000 ZERR 24.00 0.010256 0.000750 0.003408 0.0000 0.0109 0.0000 LATT 7 SYMM -x, y,-z+1/2 SFAC C H N O Zn I UNIT 1872.00 1920.00 288.00 144.00 72.00 144.00 SIZE 0.11 0.23 0.26 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 46719 _olex2_date_sample_data_collection 2022-01-25 _olex2_date_sample_submission 2022-01-25 _olex2_submission_original_sample_id 4_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 4.047 _oxdiff_exptl_absorpt_empirical_full_min 0.169 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group I303 I 0.41422(7) -0.4965(3) 0.74128(15) 0.075(2) Uani 0.51(2) 1 d D . P A 1 I416 I 0.04800(10) 1.3832(8) 0.2129(3) 0.059(2) Uani 0.2148 1 d D . P B 1 I415 I 0.0961(3) 1.4854(10) 0.2643(5) 0.1178(15) Uani 0.2148 1 d D . P B 1 I306 I 0.37874(9) -0.3998(5) 0.40042(17) 0.0909(17) Uani 0.533(16) 1 d D . P C 1 I304 I 0.36529(7) -0.3442(6) 0.74383(19) 0.087(2) Uani 0.51(2) 1 d D . P A 1 I309 I 0.24669(7) 0.01909(15) 0.39631(7) 0.1218(14) Uani 0.845(8) 1 d D U P D 1 I413 I 0.22626(16) 0.9679(9) 0.2747(3) 0.120(4) Uiso 0.184(6) 1 d D . P E 1 I317 I 0.0798(2) 0.5110(4) 0.05472(18) 0.255(9) Uani 0.4481 1 d D . P F 1 I305 I 0.43317(10) -0.5021(3) 0.43220(16) 0.1004(19) Uani 0.533(16) 1 d D . P C 1 I310 I 0.19792(4) 0.1670(3) 0.40513(8) 0.1245(13) Uani 0.845(8) 1 d D U P D 1 I414 I 0.22948(16) 0.9406(10) 0.1694(4) 0.123(5) Uiso 0.184(6) 1 d D . P E 1 I312 I 0.21794(6) 0.1062(2) 0.05810(6) 0.1279(13) Uani 0.824(6) 1 d D U P G 1 I318 I 0.03270(14) 0.6663(10) 0.06752(18) 0.220(8) Uani 0.4481 1 d D . P F 1 I302 I 0.55939(4) -0.03782(14) 0.84116(8) 0.1060(10) Uani 0.727(5) 1 d D . P H 1 I301 I 0.55920(4) -0.03355(15) 0.94603(7) 0.1055(11) Uani 0.727(5) 1 d D . P H 1 I311 I 0.27216(7) 0.02023(19) 0.10059(9) 0.1487(17) Uani 0.824(6) 1 d D U P G 1 Zn48 Zn 0.0768(3) 1.3533(18) 0.2457(8) 0.0932(13) Uani 0.2148 1 d D . P B 1 Zn32 Zn 0.39682(10) -0.3534(5) 0.7381(2) 0.066(3) Uani 0.51(2) 1 d D . P A 1 Zn39 Zn 0.06350(17) 0.6566(7) 0.0574(2) 0.148(7) Uani 0.4481 1 d D . P F 1 Zn33 Zn 0.40938(14) -0.3841(8) 0.4261(3) 0.0874(19) Uani 0.533(16) 1 d D . P C 1 Zn35 Zn 0.22895(7) 0.1606(3) 0.39549(10) 0.0926(13) Uani 0.845(8) 1 d D U P D 1 Zn36 Zn 0.24827(9) 0.1333(3) 0.08643(11) 0.0995(17) Uani 0.824(6) 1 d D U P G 1 Zn47 Zn 0.2171(2) 0.8963(10) 0.2200(4) 0.097(7) Uiso 0.184(6) 1 d D . P E 1 Zn31 Zn 0.54762(6) -0.0951(2) 0.89016(13) 0.0815(13) Uani 0.727(5) 1 d D . P H 1 N327 N 0.1307(3) 1.0259(10) 0.1914(3) 0.067(4) Uani 1 1 d . . . . . N303 N 0.4602(3) 0.0348(11) 0.8711(4) 0.086(6) Uani 1 1 d . . . . . N334 N 0.0583(3) 0.9425(9) -0.1337(3) 0.073(5) Uani 1 1 d . . . . . N322 N 0.2278(3) 0.4312(11) 0.2024(4) 0.075(5) Uani 1 1 d . . . . . N332 N 0.0644(3) 0.8108(9) -0.1028(4) 0.082(6) Uani 1 1 d . . . . . N333 N 0.0565(2) 0.9426(9) -0.0769(3) 0.069(5) Uani 1 1 d . . . . . N308 N 0.3946(3) -0.0716(10) 0.6011(3) 0.083(6) Uani 1 1 d . . . . . N312 N 0.3877(3) 0.2427(12) 0.5540(6) 0.092(5) Uani 1 1 d D . . . . N304 N 0.4324(3) -0.0156(10) 0.8466(4) 0.082(5) Uani 1 1 d . . . . . N329 N 0.0896(3) 1.2570(12) 0.2227(5) 0.087(6) Uani 1 1 d D . . . . N326 N 0.1277(3) 0.8980(12) 0.1590(4) 0.082(5) Uani 1 1 d . . . . . C379 C 0.1142(3) 1.0357(10) 0.1854(4) 0.067(6) Uani 1 1 d . . . . . N302 N 0.4579(3) -0.0951(12) 0.8403(4) 0.087(6) Uani 1 1 d . . . . . N309 N 0.4015(3) -0.2082(11) 0.5788(4) 0.092(6) Uani 1 1 d . . . . . N314 N 0.2933(3) 0.3916(14) 0.4984(5) 0.090(6) Uani 1 1 d . . . . . N330 N 0.0793(3) 0.7373(12) 0.0904(4) 0.084(5) Uani 1 1 d D . . . . N324 N 0.2204(3) 0.7589(11) 0.2134(5) 0.086(5) Uani 1 1 d D . . . . N321 N 0.2325(3) 0.3071(11) 0.2369(4) 0.080(5) Uani 1 1 d . . . . . N331 N 0.0647(3) 0.7202(11) 0.0135(4) 0.093(5) Uani 1 1 d D U . . . N335 N 0.0508(3) 1.2649(12) -0.1106(5) 0.099(6) Uani 1 1 d . U . . . N315 N 0.2979(3) 0.5203(12) 0.5313(5) 0.089(6) Uani 1 1 d . . . . . N318 N 0.2434(3) 0.2462(13) 0.4282(5) 0.092(5) Uani 1 1 d D U . . . N311 N 0.4113(6) -0.310(2) 0.4683(6) 0.090(8) Uani 0.7154 1 d D . P C 2 N328 N 0.1021(3) 0.9777(10) 0.1669(4) 0.086(6) Uani 1 1 d . . . . . N325 N 0.1914(3) 0.9135(12) 0.1982(5) 0.091(6) Uani 1 1 d D . . . . N313 N 0.3581(3) 0.3959(13) 0.5366(5) 0.094(6) Uani 1 1 d D . . . . N306 N 0.4092(3) -0.2649(12) 0.7722(5) 0.088(6) Uani 1 1 d D . . . . N336 N 0.0750(3) 0.7157(10) -0.2113(4) 0.089(6) Uani 1 1 d . . . . . C397 C 0.0557(4) 0.9814(14) -0.1072(4) 0.086(7) Uani 1 1 d . . . . . N323 N 0.2456(3) 0.2048(11) 0.1304(4) 0.103(6) Uani 1 1 d D U . . . C343 C 0.2819(4) 0.5295(14) 0.5264(5) 0.083(7) Uani 1 1 d . . . . . C393 C 0.0614(3) 0.8104(12) -0.0444(4) 0.074(5) Uani 1 1 d . U . . . N320 N 0.2244(3) 0.4437(10) 0.2590(4) 0.084(5) Uani 1 1 d . . . . . C307 C 0.4432(4) 0.0448(15) 0.8644(5) 0.079(6) Uani 1 1 d . . . . . C357 C 0.2279(3) 0.3139(12) 0.2931(4) 0.076(6) Uani 1 1 d . . . . . N319 N 0.2296(3) 0.2251(11) 0.3523(4) 0.091(6) Uani 1 1 d D . . . . C380 C 0.1110(4) 0.9112(12) 0.1546(5) 0.084(7) Uani 1 1 d . . . . . C385 C 0.0883(4) 1.1372(14) 0.1870(6) 0.088(7) Uani 1 1 d . . . . . H385 H 0.081439 1.101624 0.170923 0.105 Uiso 1 1 calc R U . . . C363 C 0.2364(3) 0.2937(13) 0.1825(5) 0.080(5) Uani 1 1 d . U . . . C388 C 0.1002(3) 0.8464(12) 0.1332(5) 0.075(6) Uani 1 1 d . . . . . C308 C 0.4407(4) -0.0855(13) 0.8355(4) 0.078(6) Uani 1 1 d . . . . . C316 C 0.4295(4) -0.1482(14) 0.8133(5) 0.084(7) Uani 1 1 d . . . . . C352 C 0.2651(4) 0.3516(15) 0.4729(6) 0.091(6) Uani 1 1 d . U . . . C381 C 0.1057(3) 1.1134(14) 0.1971(5) 0.075(6) Uani 1 1 d . . . . . N307 N 0.3990(3) -0.2850(13) 0.6951(4) 0.104(6) Uani 1 1 d D U . . . N316 N 0.2692(3) 0.4730(15) 0.5089(4) 0.104(7) Uani 1 1 d . . . . . C309 C 0.4357(2) 0.1255(8) 0.8753(4) 0.094(6) Uani 1 1 d G U . . . C310 C 0.44631(19) 0.1837(11) 0.8956(5) 0.122(8) Uani 1 1 d G U . . . H310 H 0.458368 0.172533 0.900853 0.147 Uiso 1 1 calc R U . . . C311 C 0.4393(2) 0.2583(10) 0.9083(4) 0.124(8) Uani 1 1 d G U . . . H311 H 0.446494 0.298026 0.922261 0.148 Uiso 1 1 calc R U . . . N305 N 0.4216(2) 0.2746(7) 0.9007(3) 0.093(5) Uani 1 1 d G U . . . C312 C 0.41104(19) 0.2164(9) 0.8804(4) 0.099(6) Uani 1 1 d G U . . . H312 H 0.398981 0.227604 0.875132 0.118 Uiso 1 1 calc R U . . . C313 C 0.4181(2) 0.1419(8) 0.8676(3) 0.096(6) Uani 1 1 d G U . . . H313 H 0.410854 0.102110 0.853723 0.115 Uiso 1 1 calc R U . . . C378 C 0.1373(4) 0.9546(13) 0.1788(4) 0.079(6) Uani 1 1 d . . . . . N310 N 0.3960(3) -0.0828(13) 0.5448(5) 0.105(7) Uani 1 1 d . . . . . C406 C 0.0666(4) 0.8048(13) -0.1574(5) 0.089(7) Uani 1 1 d . . . . . C395 C 0.0690(4) 0.6837(15) -0.0121(5) 0.090(6) Uani 1 1 d . U . . . H395 H 0.073301 0.624272 -0.010141 0.109 Uiso 1 1 calc R U . . . C361 C 0.2325(3) 0.3459(10) 0.2089(5) 0.078(6) Uani 1 1 d . . . . . C402 C 0.0482(4) 1.2217(13) -0.1365(6) 0.089(6) Uani 1 1 d . U . . . H402 H 0.045109 1.253145 -0.156463 0.107 Uiso 0.727(5) 1 calc R U P H 1 C404 C 0.0763(3) 0.6737(15) -0.1822(5) 0.079(6) Uani 1 1 d . . . . . H404 H 0.080731 0.614685 -0.179304 0.095 Uiso 1 1 calc R U . . . C384 C 0.0810(4) 1.2079(14) 0.1991(5) 0.085(7) Uani 1 1 d . . . . . H384 H 0.069331 1.222814 0.190437 0.102 Uiso 1 1 calc R U . . . C405 C 0.0710(4) 0.7192(16) -0.1568(4) 0.100(9) Uani 1 1 d . . . . . H405 H 0.070324 0.686650 -0.137465 0.120 Uiso 1 1 calc R U . . . C317 C 0.4126(4) -0.1413(15) 0.8069(5) 0.084(7) Uani 1 1 d . . . . . H317 H 0.407161 -0.094336 0.816741 0.101 Uiso 1 1 calc R U . . . C362 C 0.2247(3) 0.4772(14) 0.2282(5) 0.082(6) Uani 1 1 d . . . . . C326 C 0.3936(4) -0.0383(15) 0.5708(6) 0.094(7) Uani 1 1 d . . . . . C382 C 0.1153(3) 1.1711(17) 0.2206(7) 0.096(8) Uani 1 1 d . . . . . H382 H 0.127448 1.164050 0.227240 0.116 Uiso 1 1 calc R U . . . C344 C 0.2767(4) 0.4104(17) 0.4940(4) 0.091(7) Uani 1 1 d . . . . . C334 C 0.3910(3) 0.0593(14) 0.5666(5) 0.082(6) Uani 1 1 d . . . . . C327 C 0.4043(9) -0.2188(18) 0.5216(6) 0.090(8) Uani 0.7154 1 d D . P C 2 C399 C 0.0533(3) 1.0808(13) -0.1075(5) 0.082(6) Uani 1 1 d . U . . . C342 C 0.3033(4) 0.4471(16) 0.5172(5) 0.087(7) Uani 1 1 d . . . . . C325 C 0.4001(3) -0.1699(14) 0.5502(6) 0.085(6) Uani 1 1 d D . . . . C329 C 0.4099(10) -0.351(2) 0.4946(8) 0.090(8) Uani 0.7154 1 d D . P C 2 H329 H 0.410311 -0.413929 0.494347 0.107 Uiso 0.7154 1 calc R U P C 2 C353 C 0.2479(4) 0.3482(16) 0.4720(5) 0.094(6) Uani 1 1 d . U . . . H353 H 0.242944 0.383006 0.487180 0.112 Uiso 1 1 calc R U . . . C306 C 0.4667(4) -0.0342(17) 0.8585(6) 0.094(7) Uani 1 1 d . . . . . C355 C 0.2336(4) 0.1824(17) 0.3265(6) 0.099(8) Uani 1 1 d . . . . . H355 H 0.237138 0.121717 0.328827 0.118 Uiso 1 1 calc R U . . . C375 C 0.1566(4) 0.9416(14) 0.1858(5) 0.083(6) Uani 1 1 d D . . . . C339 C 0.3223(5) 0.4325(19) 0.5250(6) 0.110(10) Uani 1 1 d . . . . . C398 C 0.0632(3) 0.8527(13) -0.1295(4) 0.074(6) Uani 1 1 d . . . . . C328 C 0.4077(5) -0.3102(17) 0.5238(6) 0.090(8) Uani 0.7154 1 d D . P C 2 H328 H 0.408403 -0.342556 0.543548 0.107 Uiso 0.7154 1 calc R U P C 2 C389 C 0.0832(4) 0.8346(14) 0.1343(5) 0.090(8) Uani 1 1 d . . . . . H389 H 0.078386 0.864834 0.150740 0.108 Uiso 1 1 calc R U . . . C321 C 0.3982(4) -0.1986(14) 0.6346(5) 0.093(6) Uani 1 1 d . U . . . C324 C 0.3986(4) -0.1565(12) 0.6033(5) 0.086(7) Uani 1 1 d . . . . . C364 C 0.2413(4) 0.2038(16) 0.1849(6) 0.097(6) Uani 1 1 d . U . . . H364 H 0.241439 0.172402 0.204774 0.117 Uiso 1 1 calc R U . . . C401 C 0.0537(4) 1.2213(15) -0.0828(6) 0.094(6) Uani 1 1 d . U . . . H401 H 0.055827 1.254933 -0.063209 0.113 Uiso 1 1 calc R U . . . C320 C 0.4031(4) -0.2922(15) 0.6414(5) 0.102(7) Uani 1 1 d . U . . . H320 H 0.406724 -0.326467 0.624572 0.122 Uiso 1 1 calc R U . . . C354 C 0.2371(4) 0.2965(18) 0.4500(6) 0.103(6) Uani 1 1 d . U . . . H354 H 0.225011 0.296526 0.450270 0.123 Uiso 1 1 calc R U . . . C368 C 0.2212(3) 0.7272(15) 0.2443(7) 0.092(7) Uani 1 1 d . . . . . H368 H 0.222184 0.768134 0.261934 0.110 Uiso 1 1 calc R U . . . C318 C 0.4021(4) -0.2016(13) 0.7859(5) 0.090(8) Uani 1 1 d . . . . . H318 H 0.389875 -0.195070 0.781931 0.108 Uiso 1 1 calc R U . . . C360 C 0.2285(3) 0.3555(15) 0.2612(5) 0.084(6) Uani 1 1 d . . . . . C396 C 0.0610(3) 0.8576(14) -0.0756(4) 0.081(6) Uani 1 1 d . . . . . C403 C 0.0498(4) 1.1265(13) -0.1375(5) 0.091(6) Uani 1 1 d . U . . . H403 H 0.048471 1.095265 -0.157593 0.109 Uiso 1 1 calc R U . . . C356 C 0.2328(4) 0.2220(18) 0.2972(6) 0.109(9) Uani 1 1 d . . . . . H356 H 0.235535 0.188842 0.279252 0.130 Uiso 1 1 calc R U . . . C390 C 0.0723(5) 0.7797(18) 0.1124(7) 0.114(10) Uani 1 1 d . . . . . H390 H 0.060325 0.773738 0.113446 0.137 Uiso 1 1 calc R U . . . C370 C 0.2226(4) 0.5724(16) 0.2250(7) 0.100(8) Uani 1 1 d . . . . . C358 C 0.2244(4) 0.3567(15) 0.3192(5) 0.097(8) Uani 1 1 d . . . . . H358 H 0.221422 0.418287 0.317754 0.116 Uiso 1 1 calc R U . . . C407 C 0.0658(5) 0.8432(14) -0.1878(5) 0.119(12) Uani 1 1 d . . . . . H407 H 0.062948 0.904670 -0.190390 0.143 Uiso 1 1 calc R U . . . C323 C 0.3954(4) -0.1984(15) 0.6914(5) 0.110(7) Uani 1 1 d . U . . . H323 H 0.393152 -0.165597 0.709745 0.132 Uiso 1 1 calc R U . . . C359 C 0.2251(4) 0.3128(15) 0.3481(5) 0.104(9) Uani 1 1 d . . . . . H359 H 0.222212 0.344832 0.366173 0.125 Uiso 1 1 calc R U . . . C400 C 0.0539(4) 1.1314(14) -0.0807(5) 0.094(6) Uani 1 1 d . U . . . H400 H 0.054510 1.103610 -0.060028 0.112 Uiso 1 1 calc R U . . . C336 C 0.3853(5) 0.1859(16) 0.5291(7) 0.123(11) Uani 1 1 d . . . . . H336 H 0.381452 0.206159 0.507478 0.148 Uiso 1 1 calc R U . . . C372 C 0.2197(5) 0.7029(16) 0.1875(7) 0.138(14) Uani 1 1 d . . . . . H372 H 0.217967 0.725923 0.165986 0.165 Uiso 1 1 calc R U . . . C394 C 0.0678(4) 0.7243(13) -0.0420(5) 0.087(6) Uani 1 1 d . U . . . H394 H 0.071317 0.694815 -0.059976 0.104 Uiso 1 1 calc R U . . . C335 C 0.3889(4) 0.0921(15) 0.5359(6) 0.099(8) Uani 1 1 d . . . . . H335 H 0.389896 0.052699 0.518434 0.119 Uiso 1 1 calc R U . . . C314 C 0.4257(5) -0.2787(15) 0.7819(7) 0.109(9) Uani 1 1 d . . . . . H314 H 0.430518 -0.329920 0.773368 0.131 Uiso 1 1 calc R U . . . C337 C 0.3511(4) 0.454(3) 0.5544(9) 0.139(14) Uani 1 1 d . . . . . H337 H 0.358428 0.483343 0.571615 0.167 Uiso 1 1 calc R U . . . C319 C 0.4027(4) -0.3293(17) 0.6683(6) 0.109(7) Uani 1 1 d . U . . . H319 H 0.405045 -0.391524 0.670198 0.131 Uiso 1 1 calc R U . . . C383 C 0.1062(4) 1.2386(17) 0.2335(6) 0.103(9) Uani 1 1 d . . . . . H383 H 0.112078 1.273325 0.250962 0.123 Uiso 1 1 calc R U . . . C366 C 0.2414(5) 0.2840(16) 0.1260(6) 0.118(8) Uani 1 1 d . U . . . H366 H 0.240837 0.309351 0.104956 0.142 Uiso 1 1 calc R U . . . C374 C 0.1652(4) 0.979(3) 0.2125(11) 0.094(9) Uani 0.59(6) 1 d D . P E 1 H374 H 0.159977 1.017125 0.226097 0.113 Uiso 0.59(6) 1 calc R U P E 1 C315 C 0.4370(4) -0.2258(17) 0.8037(7) 0.100(8) Uani 1 1 d . . . . . H315 H 0.448760 -0.241425 0.811150 0.120 Uiso 1 1 calc R U . . . C408 C 0.0690(5) 0.7969(17) -0.2139(6) 0.125(12) Uani 1 1 d . . . . . H408 H 0.066795 0.824247 -0.234697 0.150 Uiso 1 1 calc R U . . . C322 C 0.3949(4) -0.1542(16) 0.6622(6) 0.106(7) Uani 1 1 d . U . . . H322 H 0.392154 -0.092312 0.660928 0.127 Uiso 1 1 calc R U . . . C331 C 0.4064(5) -0.1747(19) 0.4929(5) 0.090(8) Uani 0.7154 1 d D . P C 2 H331 H 0.405333 -0.111585 0.491188 0.107 Uiso 0.7154 1 calc R U P C 2 C392 C 0.0574(4) 0.8523(14) -0.0189(5) 0.099(7) Uani 1 1 d . U . I 1 H392 H 0.053613 0.912619 -0.020229 0.119 Uiso 1 1 calc R U . I 1 C340 C 0.3317(5) 0.366(2) 0.5060(9) 0.138(14) Uani 1 1 d . . . . . H340 H 0.325016 0.329755 0.489712 0.165 Uiso 1 1 calc R U . . . C333 C 0.3912(5) 0.1205(15) 0.5923(7) 0.128(12) Uani 1 1 d . . . . . H333 H 0.392101 0.099778 0.614011 0.153 Uiso 1 1 calc R U . . . C367 C 0.2375(4) 0.3387(16) 0.1523(5) 0.104(7) Uani 1 1 d . U . . . H367 H 0.235642 0.401196 0.149857 0.125 Uiso 1 1 calc R U . . . C376 C 0.1656(4) 0.899(4) 0.1618(10) 0.094(9) Uani 0.59(6) 1 d D . P E 1 H376 H 0.159242 0.876609 0.141998 0.113 Uiso 0.59(6) 1 calc R U P E 1 C332 C 0.3901(4) 0.2143(15) 0.5854(7) 0.096(7) Uani 1 1 d . . . . . H332 H 0.391144 0.256374 0.602718 0.115 Uiso 1 1 calc R U . . . C391 C 0.0591(4) 0.8042(14) 0.0104(5) 0.107(7) Uani 1 1 d . U . I 1 H391 H 0.056064 0.833086 0.028902 0.128 Uiso 1 1 calc R U . I 1 C369 C 0.2207(4) 0.6347(15) 0.2505(7) 0.104(9) Uani 1 1 d . . . . . H369 H 0.219154 0.613689 0.271273 0.125 Uiso 1 1 calc R U . . . C373 C 0.1838(4) 0.954(4) 0.2195(10) 0.094(9) Uani 0.59(6) 1 d D . P E 1 H373 H 0.190351 0.969091 0.240118 0.113 Uiso 0.59(6) 1 calc R U P E 1 C371 C 0.2215(4) 0.6115(15) 0.1930(7) 0.112(10) Uani 1 1 d . . . . . H371 H 0.222112 0.573303 0.175036 0.134 Uiso 1 1 calc R U . . . C338 C 0.3337(6) 0.473(3) 0.5492(9) 0.162(17) Uani 1 1 d . . . . . H338 H 0.329514 0.515827 0.562788 0.194 Uiso 1 1 calc R U . . . C377 C 0.1833(4) 0.892(4) 0.1685(9) 0.094(9) Uani 0.59(6) 1 d D . P E 1 H377 H 0.189570 0.871487 0.152297 0.113 Uiso 0.59(6) 1 calc R U P E 1 C341 C 0.3486(5) 0.356(3) 0.5114(10) 0.167(19) Uani 1 1 d . . . . . H341 H 0.354060 0.320693 0.497189 0.200 Uiso 1 1 calc R U . . . C330 C 0.4100(5) -0.224(2) 0.4678(6) 0.090(8) Uani 0.7154 1 d D . P C 2 H330 H 0.411632 -0.193160 0.448526 0.107 Uiso 0.7154 1 calc R U P C 2 C387 C 0.1063(5) 0.802(2) 0.1097(9) 0.148(15) Uani 1 1 d . . . . . H387 H 0.118260 0.805012 0.108380 0.178 Uiso 1 1 calc R U . . . C386 C 0.0951(5) 0.751(2) 0.0868(8) 0.132(12) Uani 1 1 d . . . . . H386 H 0.099283 0.725539 0.068669 0.159 Uiso 1 1 calc R U . . . I316 I 0.05000(8) 1.3938(4) 0.21849(15) 0.151(3) Uani 0.7852 1 d D . P B 2 Zn38 Zn 0.07935(8) 1.3581(5) 0.2479(2) 0.0932(13) Uani 0.7852 1 d D . P B 2 I315 I 0.10327(6) 1.4697(2) 0.26658(11) 0.1178(15) Uani 0.7852 1 d D . P B 2 C345 C 0.2739(4) 0.6108(19) 0.5388(6) 0.103(7) Uani 1 1 d . . . . . I409 I 0.2339(4) 0.0143(8) 0.3930(4) 0.1218(14) Uani 0.155(8) 1 d D U P D 2 Zn45 Zn 0.2252(3) 0.1762(13) 0.3962(4) 0.0926(13) Uani 0.155(8) 1 d D U P D 2 I410 I 0.1949(3) 0.2109(16) 0.4054(8) 0.213(16) Uani 0.155(8) 1 d D U P D 2 I406 I 0.3829(2) -0.3969(8) 0.3946(2) 0.175(5) Uani 0.467(16) 1 d D . P C 2 Zn43 Zn 0.4130(2) -0.3704(9) 0.4212(3) 0.0874(19) Uani 0.467(16) 1 d D . P C 2 I405 I 0.4377(3) -0.4813(9) 0.4359(4) 0.211(7) Uani 0.467(16) 1 d D . P C 2 I402 I 0.55970(16) -0.0850(6) 0.8137(3) 0.158(5) Uani 0.273(5) 1 d D . P H 2 Zn41 Zn 0.5500(2) -0.1059(8) 0.8678(4) 0.124(6) Uani 0.273(5) 1 d D . P H 2 I401 I 0.56293(16) -0.0140(6) 0.9163(3) 0.150(4) Uani 0.273(5) 1 d D . P H 2 I314 I 0.22815(4) 0.91759(16) 0.14807(8) 0.1151(10) Uani 0.816(6) 1 d D . P E 2 Zn37 Zn 0.21815(5) 0.8969(2) 0.20228(13) 0.0845(11) Uani 0.816(6) 1 d D . P E 2 I313 I 0.23042(3) 0.99008(13) 0.25188(7) 0.1029(10) Uani 0.816(6) 1 d D . P E 2 N301 N 0.52195(19) -0.0741(11) 0.8812(5) 0.105(7) Uani 1 1 d G . . . . C305 C 0.5125(3) -0.1161(13) 0.8542(5) 0.167(17) Uani 1 1 d G . . H . H305 H 0.518179 -0.152861 0.840764 0.201 Uiso 1 1 calc R U . . . C304 C 0.4947(3) -0.1042(15) 0.8469(4) 0.147(14) Uani 1 1 d G . . H . H304 H 0.488240 -0.132913 0.828458 0.177 Uiso 1 1 calc R U . . . C303 C 0.48638(19) -0.0504(12) 0.8666(5) 0.092(7) Uani 1 1 d G . . H . C302 C 0.4958(3) -0.0084(13) 0.8936(5) 0.150(17) Uani 1 1 d G . . H . H302 H 0.490146 0.028355 0.907081 0.180 Uiso 1 1 calc R U . . . C301 C 0.5136(3) -0.0203(13) 0.9009(5) 0.153(15) Uani 1 1 d G . . H . H301 H 0.520084 0.008409 0.919387 0.184 Uiso 1 1 calc R U . . . C349 C 0.2568(4) 0.6385(16) 0.5290(5) 0.095(6) Uani 1 1 d . . . . . H349 H 0.249566 0.604064 0.513024 0.114 Uiso 1 1 calc R U . . . C346 C 0.2846(5) 0.663(2) 0.5626(9) 0.134(11) Uani 1 1 d . . . . . H346 H 0.296492 0.650298 0.569210 0.161 Uiso 1 1 calc R U . . . I404 I 0.36265(19) -0.3240(14) 0.7422(3) 0.186(6) Uani 0.49(2) 1 d D . P A 2 Zn42 Zn 0.3940(2) -0.3424(9) 0.7370(2) 0.138(8) Uani 0.49(2) 1 d D . P A 2 I403 I 0.4088(3) -0.4912(5) 0.7346(3) 0.201(6) Uani 0.49(2) 1 d D . P A 2 I308 I 0.39334(18) 0.4110(8) 0.4907(3) 0.200(7) Uani 0.4234 1 d D . P J 1 Zn34 Zn 0.38441(18) 0.3801(7) 0.5445(3) 0.1029(13) Uani 0.4234 1 d D . P J 1 I307 I 0.39627(15) 0.4717(7) 0.5950(3) 0.195(6) Uani 0.4234 1 d D . P J 1 N317 N 0.2595(4) 0.7625(14) 0.5644(6) 0.109(6) Uani 1 1 d . . . . . C347 C 0.2762(5) 0.738(2) 0.5764(9) 0.140(11) Uani 1 1 d . . . . . H347 H 0.282531 0.771225 0.593961 0.168 Uiso 1 1 calc R U . . . Zn46 Zn 0.2605(3) 0.1300(11) 0.1015(4) 0.117(8) Uani 0.176(6) 1 d D U P G 2 I412 I 0.2354(4) 0.0587(12) 0.0647(3) 0.192(12) Uani 0.176(6) 1 d D U P G 2 I411 I 0.2874(3) 0.0542(9) 0.1306(6) 0.200(13) Uani 0.176(6) 1 d D U P G 2 I408 I 0.39371(10) 0.3932(3) 0.48675(9) 0.0865(15) Uani 0.5322 1 d D . P J 2 Zn44 Zn 0.38450(16) 0.3794(6) 0.5416(3) 0.1029(13) Uani 0.5322 1 d D . P J 2 I407 I 0.39813(8) 0.4774(3) 0.58977(9) 0.0751(12) Uani 0.5322 1 d D . P J 2 I508 I 0.3824(5) 0.401(3) 0.4786(9) 0.080 Uiso 0.0444 1 d D U P J 3 I507 I 0.3851(5) 0.479(2) 0.5840(8) 0.080 Uiso 0.0444 1 d D U P J 3 Zn54 Zn 0.385(2) 0.365(4) 0.5382(10) 0.080 Uiso 0.0444 1 d D U P J 3 C365 C 0.2458(4) 0.1601(16) 0.1579(5) 0.096(6) Uani 1 1 d . U . . . H365 H 0.249119 0.098894 0.159228 0.115 Uiso 1 1 calc R U . . . C348 C 0.2497(5) 0.7134(18) 0.5414(7) 0.120(8) Uani 1 1 d . . . . . H348 H 0.238044 0.729767 0.533719 0.143 Uiso 1 1 calc R U . . . I417 I 0.08076(10) 0.5103(4) 0.05660(18) 0.118(2) Uani 0.5116 1 d D . P F 2 Zn49 Zn 0.06366(9) 0.6543(5) 0.05712(18) 0.075(3) Uani 0.5116 1 d D . P F 2 I418 I 0.03289(6) 0.6650(6) 0.06772(17) 0.121(3) Uani 0.5116 1 d D . P F 2 I517 I 0.0956(5) 0.528(3) 0.0598(11) 0.080 Uiso 0.0402 1 d D U P F 3 Zn59 Zn 0.0718(6) 0.644(4) 0.057(3) 0.080 Uiso 0.0402 1 d D U P F 3 I518 I 0.0406(5) 0.605(3) 0.0584(10) 0.080 Uiso 0.0402 1 d D U P F 3 O3A O 0.4585(3) 0.4295(17) 0.3071(6) 0.073(6) Uani 0.5048 1 d D U P . . C1A C 0.4599(5) 0.1727(16) 0.2377(8) 0.082(8) Uani 0.5048 1 d D U P . . H1A H 0.458213 0.111039 0.232767 0.099 Uiso 0.5048 1 calc R U P . . O1A O 0.5049(4) 0.2538(16) 0.2993(7) 0.078(7) Uani 0.5048 1 d D U P . . H1AA H 0.500684 0.202076 0.298700 0.118 Uiso 0.5048 1 calc R U P . . O2A O 0.4771(4) 0.4687(15) 0.2079(6) 0.082(7) Uani 0.5048 1 d D U P . . C5A C 0.4768(4) 0.2893(16) 0.2677(7) 0.071(6) Uani 0.5048 1 d D U P . . C12A C 0.4638(4) 0.4887(17) 0.2863(7) 0.070(6) Uani 0.5048 1 d D U P . . C4A C 0.4661(4) 0.3530(14) 0.2496(7) 0.064(6) Uani 0.5048 1 d D U P . . C6A C 0.4735(4) 0.1997(16) 0.2617(8) 0.079(7) Uani 0.5048 1 d D U P . . H6A H 0.480513 0.156047 0.273976 0.095 Uiso 0.5048 1 calc R U P . . C8A C 0.4736(4) 0.5082(16) 0.2355(6) 0.078(7) Uani 0.5048 1 d D U P . . C11A C 0.4653(5) 0.5799(18) 0.2931(8) 0.082(8) Uani 0.5048 1 d D U P . . H11A H 0.462428 0.603510 0.312669 0.098 Uiso 0.5048 1 calc R U P . . C9A C 0.4752(4) 0.5987(17) 0.2421(7) 0.079(8) Uani 0.5048 1 d D U P . . H9A H 0.479122 0.637062 0.226709 0.095 Uiso 0.5048 1 calc R U P . . C14A C 0.4848(7) 0.525(3) 0.1861(11) 0.106(15) Uani 0.5048 1 d D U P . . H14A H 0.481780 0.501930 0.163846 0.159 Uiso 0.5048 1 calc . U P . . H14B H 0.497358 0.524758 0.192658 0.159 Uiso 0.5048 1 calc . U P . . H14C H 0.480406 0.585924 0.187023 0.159 Uiso 0.5048 1 calc . U P . . C2A C 0.4488(4) 0.2354(15) 0.2211(8) 0.075(7) Uani 0.5048 1 d D U P . . H2A H 0.439138 0.217064 0.205481 0.089 Uiso 0.5048 1 calc R U P . . C15A C 0.4542(7) 0.461(4) 0.3371(10) 0.114(16) Uani 0.5048 1 d D U P . . H15A H 0.443397 0.495771 0.332701 0.171 Uiso 0.5048 1 calc . U P . . H15B H 0.463480 0.499834 0.348046 0.171 Uiso 0.5048 1 calc . U P . . H15C H 0.452666 0.410582 0.351193 0.171 Uiso 0.5048 1 calc . U P . . C7A C 0.4678(4) 0.4507(16) 0.2579(6) 0.068(6) Uani 0.5048 1 d D U P . . C13A C 0.4912(4) 0.318(2) 0.2937(10) 0.086(9) Uani 0.5048 1 d D U P . . H13A H 0.495899 0.375324 0.287453 0.103 Uiso 0.5048 1 calc R U P . . H13B H 0.486685 0.327174 0.314210 0.103 Uiso 0.5048 1 calc R U P . . C473 C 0.1849(5) 0.987(3) 0.208(2) 0.094(9) Uani 0.41(6) 1 d D . P E 2 H473 H 0.192523 1.032512 0.217101 0.113 Uiso 0.41(6) 1 calc R U P E 2 C474 C 0.1660(4) 1.002(4) 0.2037(17) 0.094(9) Uani 0.41(6) 1 d D . P E 2 H474 H 0.161147 1.051606 0.213350 0.113 Uiso 0.41(6) 1 calc R U P E 2 C476 C 0.1644(5) 0.865(4) 0.1718(18) 0.094(9) Uani 0.41(6) 1 d D . P E 2 H476 H 0.157353 0.821440 0.159419 0.113 Uiso 0.41(6) 1 calc R U P E 2 C477 C 0.1821(5) 0.858(4) 0.1771(17) 0.094(9) Uani 0.41(6) 1 d D . P E 2 H477 H 0.187649 0.813986 0.165893 0.113 Uiso 0.41(6) 1 calc R U P E 2 C350 C 0.2594(4) 0.251(2) 0.4277(8) 0.134(9) Uani 1 1 d . U . K 2 H350 H 0.263379 0.223566 0.409938 0.161 Uiso 1 1 calc R U . K 2 C351 C 0.2719(4) 0.294(2) 0.4508(7) 0.126(9) Uani 1 1 d . U . K 2 H351 H 0.283937 0.285574 0.451657 0.151 Uiso 1 1 calc R U . K 2 C430 C 0.4011(14) -0.231(5) 0.4642(11) 0.090(8) Uani 0.2846 1 d D . P C 1 H430 H 0.399888 -0.203086 0.443439 0.107 Uiso 0.2846 1 calc R U P C 1 C429 C 0.407(2) -0.353(5) 0.4937(19) 0.090(8) Uani 0.2846 1 d D . P C 1 H429 H 0.411213 -0.411296 0.496050 0.107 Uiso 0.2846 1 calc R U P C 1 C431 C 0.3978(14) -0.181(4) 0.4893(9) 0.090(8) Uani 0.2846 1 d D . P C 1 H431 H 0.393465 -0.121657 0.486207 0.107 Uiso 0.2846 1 calc R U P C 1 C428 C 0.4008(16) -0.314(3) 0.5205(14) 0.090(8) Uani 0.2846 1 d D . P C 1 H428 H 0.397173 -0.348151 0.537368 0.107 Uiso 0.2846 1 calc R U P C 1 C427 C 0.401(2) -0.221(3) 0.5202(11) 0.090(8) Uani 0.2846 1 d D . P C 1 N411 N 0.4058(16) -0.314(5) 0.4662(15) 0.090(8) Uani 0.2846 1 d D . P C 1 C3A C 0.4519(4) 0.3254(15) 0.2276(7) 0.063(6) Uani 0.5048 1 d D U P . . H3A H 0.444179 0.368748 0.216704 0.076 Uiso 0.5048 1 calc R U P . . C10A C 0.4711(5) 0.6348(19) 0.2705(7) 0.087(8) Uani 0.5048 1 d D U P . . H10A H 0.472353 0.697195 0.274414 0.104 Uiso 0.5048 1 calc R U P . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 I303 0.121(5) 0.0410(18) 0.063(3) 0.0063(14) 0.0200(17) -0.0006(14) I416 0.061(3) 0.055(4) 0.069(5) 0.027(3) 0.033(3) 0.022(3) I415 0.225(5) 0.0515(16) 0.0921(14) -0.0238(13) 0.069(3) -0.0122(18) I306 0.148(4) 0.072(2) 0.062(3) -0.016(2) 0.045(2) -0.024(2) I304 0.092(3) 0.093(3) 0.077(3) 0.023(2) 0.018(2) -0.011(2) I309 0.204(4) 0.0653(11) 0.1035(15) 0.0093(10) 0.047(2) 0.0039(17) I317 0.69(3) 0.020(3) 0.042(3) 0.000(2) 0.013(6) 0.016(5) I305 0.189(5) 0.0251(17) 0.095(3) 0.0114(14) 0.047(3) 0.0099(19) I310 0.127(2) 0.157(4) 0.0939(17) 0.0173(19) 0.0318(13) -0.0413(19) I312 0.197(3) 0.111(2) 0.0844(15) -0.0309(13) 0.0505(18) -0.044(2) I318 0.333(13) 0.270(16) 0.051(4) 0.064(6) 0.015(5) -0.123(11) I302 0.145(2) 0.0459(11) 0.137(2) 0.0042(12) 0.0526(17) -0.0074(11) I301 0.136(2) 0.0591(12) 0.112(2) -0.0383(12) -0.0084(15) 0.0057(11) I311 0.257(4) 0.0762(16) 0.137(3) 0.0349(16) 0.103(3) 0.040(2) Zn48 0.185(4) 0.0534(17) 0.053(2) 0.0096(12) 0.054(2) 0.012(2) Zn32 0.095(5) 0.042(4) 0.061(6) 0.001(3) 0.015(3) -0.008(3) Zn39 0.350(18) 0.069(9) 0.019(5) 0.021(5) 0.017(8) -0.040(9) Zn33 0.196(6) 0.038(3) 0.043(4) 0.007(2) 0.063(3) -0.023(3) Zn35 0.146(4) 0.074(2) 0.0623(17) -0.0044(15) 0.0299(19) -0.016(2) Zn36 0.187(5) 0.056(2) 0.067(3) 0.002(2) 0.053(3) -0.005(3) Zn31 0.125(3) 0.0361(18) 0.081(3) -0.0089(18) 0.010(2) -0.0023(18) N327 0.108(13) 0.053(9) 0.040(7) -0.002(6) 0.018(8) -0.005(9) N303 0.15(2) 0.049(10) 0.060(10) 0.004(8) 0.028(11) -0.008(11) N334 0.158(16) 0.034(7) 0.032(7) -0.004(5) 0.033(8) -0.010(8) N322 0.120(14) 0.058(9) 0.051(8) -0.005(7) 0.030(8) 0.002(9) N332 0.173(18) 0.027(7) 0.050(8) 0.000(6) 0.030(9) -0.002(8) N333 0.150(15) 0.028(7) 0.035(7) -0.009(5) 0.028(8) -0.003(8) N308 0.179(19) 0.044(8) 0.035(7) -0.001(6) 0.041(9) -0.001(9) N312 0.117(15) 0.049(8) 0.113(11) -0.011(7) 0.028(11) -0.004(9) N304 0.144(17) 0.033(8) 0.072(11) -0.002(7) 0.029(10) -0.012(9) N329 0.140(18) 0.056(10) 0.074(12) 0.000(9) 0.042(12) -0.005(11) N326 0.112(15) 0.067(11) 0.069(11) -0.007(8) 0.020(10) 0.015(10) C379 0.14(2) 0.022(7) 0.039(8) -0.018(6) 0.029(10) -0.012(9) N302 0.149(19) 0.053(10) 0.062(10) 0.014(8) 0.024(11) 0.015(11) N309 0.166(19) 0.054(10) 0.067(11) -0.025(8) 0.047(11) -0.033(11) N314 0.119(17) 0.084(13) 0.074(12) 0.001(10) 0.033(11) 0.008(12) N330 0.132(17) 0.063(11) 0.057(10) 0.000(8) 0.018(10) -0.006(11) N324 0.105(14) 0.047(9) 0.106(15) -0.011(9) 0.021(11) 0.011(9) N321 0.135(16) 0.055(9) 0.053(9) -0.017(7) 0.025(9) -0.005(9) N331 0.190(17) 0.044(7) 0.043(7) -0.001(6) 0.015(9) -0.011(9) N335 0.161(16) 0.049(8) 0.081(9) 0.003(6) 0.000(10) -0.003(10) N315 0.134(18) 0.051(10) 0.087(13) 0.005(9) 0.035(12) -0.004(11) N318 0.133(12) 0.073(10) 0.076(10) -0.017(8) 0.037(10) -0.012(10) N311 0.18(2) 0.057(5) 0.035(4) -0.010(4) 0.034(8) -0.013(9) N328 0.163(18) 0.042(8) 0.058(9) -0.027(7) 0.035(10) -0.013(9) N325 0.117(15) 0.061(11) 0.098(14) 0.011(10) 0.024(11) 0.030(10) N313 0.140(18) 0.064(11) 0.080(12) -0.015(9) 0.020(12) -0.002(11) N306 0.143(19) 0.049(10) 0.073(11) -0.015(8) 0.021(12) -0.016(11) N336 0.19(2) 0.036(8) 0.057(9) -0.002(7) 0.051(11) -0.009(10) C397 0.17(2) 0.074(13) 0.018(7) 0.010(7) 0.023(9) -0.027(13) N323 0.208(19) 0.048(7) 0.065(8) 0.003(7) 0.055(10) -0.013(10) C343 0.14(2) 0.049(11) 0.061(12) -0.010(9) 0.022(13) -0.011(13) C393 0.143(16) 0.037(7) 0.044(7) -0.003(6) 0.022(9) -0.009(8) N320 0.151(17) 0.038(8) 0.067(10) -0.020(7) 0.029(10) 0.005(9) C307 0.117(19) 0.067(13) 0.049(10) 0.010(9) 0.002(11) -0.020(12) C357 0.141(19) 0.047(10) 0.043(9) -0.009(7) 0.027(10) -0.014(11) N319 0.160(19) 0.050(10) 0.064(10) -0.004(8) 0.027(11) -0.016(10) C380 0.15(2) 0.029(9) 0.070(13) -0.004(8) 0.003(13) -0.001(11) C385 0.14(2) 0.055(12) 0.070(13) -0.013(10) 0.013(13) -0.009(13) C363 0.139(16) 0.052(8) 0.051(8) -0.004(7) 0.024(9) -0.011(9) C388 0.129(19) 0.038(9) 0.061(11) -0.002(8) 0.025(11) -0.015(10) C308 0.14(2) 0.045(10) 0.046(10) 0.014(8) 0.025(11) 0.004(11) C316 0.15(2) 0.048(11) 0.054(11) 0.001(8) 0.013(13) -0.005(13) C352 0.146(13) 0.063(11) 0.068(11) -0.014(9) 0.035(11) -0.006(11) C381 0.118(18) 0.063(12) 0.048(10) -0.027(9) 0.023(10) -0.012(11) N307 0.186(18) 0.067(8) 0.065(9) -0.026(7) 0.044(10) -0.033(10) N316 0.17(2) 0.099(15) 0.052(10) -0.003(10) 0.052(12) 0.003(14) C309 0.172(15) 0.054(10) 0.061(11) -0.008(8) 0.037(11) -0.016(10) C310 0.172(16) 0.073(12) 0.122(17) -0.035(12) 0.025(14) -0.014(11) C311 0.186(15) 0.072(12) 0.113(17) -0.041(12) 0.027(13) -0.018(12) N305 0.182(14) 0.054(9) 0.052(8) -0.015(7) 0.041(9) -0.022(9) C312 0.176(16) 0.050(9) 0.072(12) -0.020(8) 0.027(11) -0.007(10) C313 0.176(15) 0.057(10) 0.057(11) -0.017(8) 0.026(11) -0.003(11) C378 0.15(2) 0.049(10) 0.038(9) -0.014(8) 0.027(11) -0.005(11) N310 0.19(2) 0.060(11) 0.069(12) -0.019(9) 0.039(13) -0.023(13) C406 0.17(2) 0.044(11) 0.064(12) -0.023(9) 0.045(13) -0.021(12) C395 0.163(18) 0.056(9) 0.056(8) 0.005(6) 0.030(10) -0.006(10) C361 0.143(19) 0.021(8) 0.073(12) 0.019(8) 0.028(12) 0.000(9) C402 0.150(17) 0.042(7) 0.076(9) 0.012(7) 0.022(11) 0.000(10) C404 0.115(17) 0.071(13) 0.058(11) -0.003(9) 0.036(11) -0.002(12) C384 0.15(2) 0.055(12) 0.055(11) 0.012(9) 0.029(12) -0.013(12) C405 0.20(3) 0.077(15) 0.035(9) 0.004(9) 0.047(13) 0.017(15) C317 0.14(2) 0.069(13) 0.042(10) -0.009(9) 0.006(11) -0.005(14) C362 0.14(2) 0.058(12) 0.050(10) 0.004(9) 0.014(11) -0.003(12) C326 0.15(2) 0.055(12) 0.087(16) -0.008(11) 0.029(15) -0.011(13) C382 0.090(16) 0.087(17) 0.12(2) -0.035(15) 0.033(14) -0.021(13) C344 0.15(2) 0.094(17) 0.032(9) -0.004(9) 0.032(11) 0.012(16) C334 0.137(19) 0.048(9) 0.067(9) -0.010(7) 0.032(11) 0.001(10) C327 0.18(2) 0.057(5) 0.035(4) -0.010(4) 0.034(8) -0.013(9) C399 0.146(17) 0.047(8) 0.053(8) 0.003(6) 0.018(9) -0.008(10) C342 0.14(2) 0.077(15) 0.055(11) -0.012(10) 0.038(12) -0.014(14) C325 0.125(19) 0.049(11) 0.081(15) -0.009(10) 0.019(13) -0.019(11) C329 0.18(2) 0.057(5) 0.035(4) -0.010(4) 0.034(8) -0.013(9) C353 0.145(14) 0.075(12) 0.065(11) -0.019(9) 0.032(10) -0.003(11) C306 0.13(2) 0.071(15) 0.074(14) 0.009(12) 0.012(14) -0.019(15) C355 0.16(3) 0.066(14) 0.064(13) -0.006(11) 0.013(14) -0.002(15) C375 0.13(2) 0.051(11) 0.069(13) -0.013(9) 0.014(12) -0.005(12) C339 0.18(3) 0.089(18) 0.066(14) -0.041(13) 0.037(16) 0.002(18) C398 0.128(18) 0.049(10) 0.050(10) -0.006(8) 0.026(10) -0.010(10) C328 0.18(2) 0.057(5) 0.035(4) -0.010(4) 0.034(8) -0.013(9) C389 0.17(3) 0.049(11) 0.052(11) -0.013(9) 0.029(13) 0.003(13) C321 0.184(19) 0.049(8) 0.053(9) -0.015(7) 0.045(11) -0.026(10) C324 0.18(2) 0.037(9) 0.053(10) -0.010(8) 0.046(12) -0.029(11) C364 0.162(19) 0.067(9) 0.071(10) 0.008(8) 0.044(12) 0.014(11) C401 0.149(18) 0.052(8) 0.077(9) -0.003(7) 0.004(11) 0.012(10) C320 0.20(2) 0.055(9) 0.061(9) -0.013(7) 0.037(11) -0.010(11) C354 0.146(15) 0.083(13) 0.084(12) -0.031(10) 0.036(10) -0.007(11) C368 0.110(18) 0.050(12) 0.12(2) -0.004(12) 0.025(15) 0.004(11) C318 0.18(2) 0.045(10) 0.047(10) -0.014(8) 0.015(12) 0.003(12) C360 0.127(19) 0.063(13) 0.068(13) 0.005(10) 0.036(12) -0.008(12) C396 0.15(2) 0.067(12) 0.033(8) -0.002(8) 0.037(10) -0.011(12) C403 0.173(19) 0.041(7) 0.061(8) 0.011(7) 0.027(11) -0.001(10) C356 0.17(3) 0.085(17) 0.070(15) -0.008(13) 0.032(16) 0.020(17) C390 0.18(3) 0.078(17) 0.094(18) -0.030(14) 0.052(18) -0.030(18) C370 0.14(2) 0.059(13) 0.093(17) -0.010(12) -0.003(15) 0.006(13) C358 0.19(3) 0.058(12) 0.039(10) -0.004(8) 0.026(12) 0.003(14) C407 0.29(4) 0.043(11) 0.043(10) -0.006(8) 0.073(16) -0.026(15) C323 0.22(2) 0.068(8) 0.046(8) -0.043(7) 0.043(11) -0.037(11) C359 0.20(3) 0.053(12) 0.060(12) -0.016(10) 0.034(15) -0.011(15) C400 0.172(19) 0.052(8) 0.061(8) 0.002(7) 0.029(11) 0.013(10) C336 0.23(3) 0.044(9) 0.098(12) 0.001(8) 0.041(17) -0.004(13) C372 0.28(5) 0.047(13) 0.094(19) -0.008(12) 0.06(2) -0.015(19) C394 0.162(18) 0.047(8) 0.055(8) -0.001(7) 0.026(10) -0.001(9) C335 0.18(2) 0.052(9) 0.074(10) -0.001(8) 0.046(13) -0.001(12) C314 0.17(3) 0.049(13) 0.12(2) -0.047(14) 0.05(2) -0.012(15) C337 0.09(2) 0.16(3) 0.15(3) -0.09(3) -0.007(19) 0.00(2) C319 0.20(2) 0.065(10) 0.068(10) -0.006(7) 0.047(12) 0.001(13) C383 0.16(3) 0.083(17) 0.078(15) -0.052(13) 0.042(16) -0.021(17) C366 0.24(2) 0.059(9) 0.066(10) 0.011(8) 0.060(14) 0.011(12) C374 0.108(10) 0.079(18) 0.091(16) -0.019(14) 0.006(10) 0.006(11) C315 0.12(2) 0.074(15) 0.11(2) -0.034(14) 0.033(15) 0.004(13) C408 0.26(4) 0.066(15) 0.062(13) -0.019(11) 0.076(19) -0.028(19) C322 0.20(2) 0.059(10) 0.075(10) -0.023(7) 0.056(12) -0.019(12) C331 0.18(2) 0.057(5) 0.035(4) -0.010(4) 0.034(8) -0.013(9) C392 0.21(2) 0.051(9) 0.046(8) 0.001(6) 0.040(10) 0.003(11) C340 0.13(3) 0.11(2) 0.16(3) -0.09(2) 0.00(2) 0.022(19) C333 0.27(4) 0.044(9) 0.089(12) -0.020(8) 0.074(18) 0.002(14) C367 0.20(2) 0.057(10) 0.064(10) 0.002(7) 0.048(12) -0.007(12) C376 0.108(10) 0.079(18) 0.091(16) -0.019(14) 0.006(10) 0.006(11) C332 0.13(2) 0.050(8) 0.109(11) -0.019(9) 0.037(13) -0.011(11) C391 0.23(2) 0.044(8) 0.050(8) 0.004(7) 0.044(11) -0.005(11) C369 0.18(3) 0.050(12) 0.088(16) -0.009(11) 0.041(17) 0.009(14) C373 0.108(10) 0.079(18) 0.091(16) -0.019(14) 0.006(10) 0.006(11) C371 0.20(3) 0.049(12) 0.11(2) 0.007(12) 0.07(2) 0.022(15) C338 0.20(4) 0.18(4) 0.12(3) -0.11(3) 0.06(3) -0.04(3) C377 0.108(10) 0.079(18) 0.091(16) -0.019(14) 0.006(10) 0.006(11) C341 0.14(3) 0.18(4) 0.16(3) -0.11(3) -0.02(2) 0.06(3) C330 0.18(2) 0.057(5) 0.035(4) -0.010(4) 0.034(8) -0.013(9) C387 0.14(3) 0.12(3) 0.18(3) -0.11(3) 0.04(2) -0.01(2) C386 0.16(3) 0.11(2) 0.13(3) -0.08(2) 0.02(2) 0.01(2) I316 0.254(6) 0.104(3) 0.115(3) 0.052(3) 0.090(3) 0.052(3) Zn38 0.185(4) 0.0534(17) 0.053(2) 0.0096(12) 0.054(2) 0.012(2) I315 0.225(5) 0.0515(16) 0.0921(14) -0.0238(13) 0.069(3) -0.0122(18) C345 0.153(17) 0.093(16) 0.074(13) -0.006(10) 0.047(12) -0.010(12) I409 0.204(4) 0.0653(11) 0.1035(15) 0.0093(10) 0.047(2) 0.0039(17) Zn45 0.146(4) 0.074(2) 0.0623(17) -0.0044(15) 0.0299(19) -0.016(2) I410 0.36(4) 0.108(17) 0.19(2) -0.003(15) 0.09(2) -0.092(19) I406 0.347(14) 0.129(5) 0.069(3) -0.050(3) 0.090(6) -0.087(7) Zn43 0.196(6) 0.038(3) 0.043(4) 0.007(2) 0.063(3) -0.023(3) I405 0.369(17) 0.080(6) 0.217(11) 0.038(6) 0.145(11) 0.020(8) I402 0.231(11) 0.092(6) 0.158(9) 0.046(6) 0.050(8) -0.008(6) Zn41 0.220(19) 0.037(6) 0.113(12) 0.012(7) 0.022(12) -0.021(8) I401 0.233(11) 0.089(5) 0.123(8) -0.025(5) 0.020(7) 0.013(6) I314 0.158(2) 0.0743(14) 0.124(2) 0.0194(13) 0.0572(17) 0.0063(13) Zn37 0.111(3) 0.0512(19) 0.095(3) 0.0031(17) 0.028(2) 0.0035(17) I313 0.1072(16) 0.0586(11) 0.142(2) -0.0191(11) 0.0173(13) -0.0004(9) N301 0.15(2) 0.042(10) 0.116(17) 0.013(10) -0.014(14) -0.022(11) C305 0.19(4) 0.07(2) 0.25(5) -0.03(3) 0.07(4) 0.01(2) C304 0.12(3) 0.17(4) 0.15(3) -0.01(3) 0.00(2) 0.01(3) C303 0.13(2) 0.058(13) 0.095(17) 0.013(12) 0.031(15) 0.003(13) C302 0.12(2) 0.075(18) 0.23(4) -0.05(2) -0.05(3) -0.001(17) C301 0.18(4) 0.13(3) 0.15(3) -0.04(3) 0.03(3) 0.02(3) C349 0.172(17) 0.079(12) 0.043(10) 0.001(8) 0.039(11) 0.010(13) C346 0.152(19) 0.12(2) 0.14(2) -0.061(18) 0.048(15) -0.002(14) I404 0.258(12) 0.181(11) 0.123(7) 0.002(6) 0.047(7) -0.080(8) Zn42 0.30(2) 0.067(7) 0.061(7) -0.024(5) 0.054(9) -0.014(8) I403 0.482(18) 0.057(3) 0.067(4) 0.005(2) 0.053(7) 0.025(6) I308 0.144(8) 0.108(7) 0.363(17) 0.022(8) 0.087(9) 0.004(6) Zn34 0.139(3) 0.0491(18) 0.122(3) -0.0135(19) 0.028(3) -0.002(2) I307 0.105(5) 0.075(5) 0.392(17) -0.064(7) 0.002(8) 0.003(4) N317 0.170(18) 0.070(12) 0.099(14) 0.000(9) 0.060(13) -0.009(11) C347 0.177(19) 0.12(2) 0.14(2) -0.040(17) 0.054(16) 0.017(17) Zn46 0.26(3) 0.054(9) 0.061(11) -0.006(9) 0.093(14) -0.031(14) I412 0.37(3) 0.133(12) 0.087(8) -0.050(8) 0.090(12) -0.164(17) I411 0.29(2) 0.077(8) 0.29(3) 0.107(13) 0.21(2) 0.077(11) I408 0.150(5) 0.0403(14) 0.0751(18) 0.0059(12) 0.036(2) 0.0056(17) Zn44 0.139(3) 0.0491(18) 0.122(3) -0.0135(19) 0.028(3) -0.002(2) I407 0.108(3) 0.045(2) 0.0737(17) -0.0113(13) 0.0204(18) -0.0048(18) C365 0.170(19) 0.064(10) 0.064(10) 0.009(7) 0.049(11) 0.008(11) C348 0.20(2) 0.072(14) 0.099(16) -0.014(11) 0.057(14) 0.003(13) I417 0.204(6) 0.070(4) 0.084(4) 0.019(3) 0.039(3) 0.011(3) Zn49 0.109(5) 0.052(6) 0.063(7) -0.005(4) 0.010(4) -0.025(4) I418 0.091(3) 0.156(7) 0.114(5) 0.026(4) 0.013(3) -0.038(3) O3A 0.080(15) 0.065(12) 0.077(13) -0.012(10) 0.019(11) 0.012(11) C1A 0.15(2) 0.038(12) 0.074(17) 0.005(11) 0.050(14) -0.002(12) O1A 0.113(16) 0.051(13) 0.082(16) 0.033(12) 0.049(12) 0.019(12) O2A 0.13(2) 0.042(11) 0.076(12) 0.013(9) 0.024(12) -0.031(12) C5A 0.107(15) 0.038(9) 0.076(15) 0.013(9) 0.046(10) 0.007(10) C12A 0.077(17) 0.058(11) 0.073(12) -0.015(9) 0.007(11) 0.004(12) C4A 0.097(14) 0.035(8) 0.068(13) 0.003(8) 0.038(10) 0.000(8) C6A 0.13(2) 0.039(10) 0.078(17) 0.007(11) 0.051(13) 0.007(11) C8A 0.106(19) 0.046(10) 0.080(13) 0.007(9) 0.014(13) -0.012(12) C11A 0.10(2) 0.060(11) 0.083(17) -0.022(11) -0.006(15) 0.001(13) C9A 0.09(2) 0.048(10) 0.090(17) 0.007(11) -0.006(15) -0.008(13) C14A 0.15(4) 0.06(2) 0.13(3) 0.04(2) 0.06(3) -0.01(2) C2A 0.125(19) 0.033(10) 0.077(17) 0.005(10) 0.047(13) -0.014(11) C15A 0.11(3) 0.14(4) 0.11(2) -0.03(2) 0.06(2) 0.01(3) C7A 0.097(17) 0.038(8) 0.070(12) -0.002(8) 0.017(11) -0.002(10) C13A 0.118(18) 0.045(15) 0.10(2) 0.006(14) 0.025(13) 0.020(12) C473 0.108(10) 0.079(18) 0.091(16) -0.019(14) 0.006(10) 0.006(11) C474 0.108(10) 0.079(18) 0.091(16) -0.019(14) 0.006(10) 0.006(11) C476 0.108(10) 0.079(18) 0.091(16) -0.019(14) 0.006(10) 0.006(11) C477 0.108(10) 0.079(18) 0.091(16) -0.019(14) 0.006(10) 0.006(11) C350 0.134(13) 0.15(2) 0.121(16) -0.078(15) 0.036(12) -0.029(13) C351 0.140(14) 0.131(18) 0.116(16) -0.077(14) 0.043(12) -0.030(13) C430 0.18(2) 0.057(5) 0.035(4) -0.010(4) 0.034(8) -0.013(9) C429 0.18(2) 0.057(5) 0.035(4) -0.010(4) 0.034(8) -0.013(9) C431 0.18(2) 0.057(5) 0.035(4) -0.010(4) 0.034(8) -0.013(9) C428 0.18(2) 0.057(5) 0.035(4) -0.010(4) 0.034(8) -0.013(9) C427 0.18(2) 0.057(5) 0.035(4) -0.010(4) 0.034(8) -0.013(9) N411 0.18(2) 0.057(5) 0.035(4) -0.010(4) 0.034(8) -0.013(9) C3A 0.103(16) 0.035(10) 0.061(14) -0.003(10) 0.043(10) -0.007(10) C10A 0.10(2) 0.058(13) 0.095(17) -0.013(11) -0.015(15) -0.010(15) 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 2 0.1103 -1 0 -2 0.1025 0 -1 0 0.1334 -1 -1 -2 0.1300 0 1 0 0.1278 1 1 2 0.1513 -1 0 1 0.0650 1 0 -1 0.0592 1 1 0 0.1368 -1 0 0 0.0957 1 0 0 0.0728 -2 1 -1 0.1253 2 -1 1 0.1455 -2 -1 -1 0.1328 -2 0 1 0.0513 2 0 -1 0.0570 -2 -1 0 0.1154 -2 1 0 0.1216 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 I416 Zn48 I415 118.1(13) . . ? N329 Zn48 I416 109.7(12) . . ? N329 Zn48 I415 112.0(12) . . ? N329 Zn48 N336 99.3(14) . 6_576 ? N336 Zn48 I416 111.8(14) 6_576 . ? N336 Zn48 I415 104.2(12) 6_576 . ? I304 Zn32 I303 124.7(3) . . ? N306 Zn32 I303 108.6(8) . . ? N306 Zn32 I304 104.8(8) . . ? N306 Zn32 N307 100.3(8) . . ? N307 Zn32 I303 109.6(7) . . ? N307 Zn32 I304 106.1(8) . . ? I318 Zn39 I317 124.0(6) . . ? N330 Zn39 I317 106.2(8) . . ? N330 Zn39 I318 109.7(8) . . ? N330 Zn39 N331 101.8(8) . . ? N331 Zn39 I317 104.9(7) . . ? N331 Zn39 I318 108.0(8) . . ? I306 Zn33 I305 128.3(6) . . ? N305 Zn33 I306 109(5) 6 . ? N305 Zn33 I305 101(5) 6 . ? N411 Zn33 I306 98(4) . . ? N411 Zn33 I305 118(3) . . ? N411 Zn33 N305 98(5) . 6 ? I309 Zn35 I310 124.8(2) . . ? N318 Zn35 I309 105.7(7) . . ? N318 Zn35 I310 107.9(6) . . ? N319 Zn35 I309 108.1(6) . . ? N319 Zn35 I310 106.7(7) . . ? N319 Zn35 N318 101.2(8) . . ? I312 Zn36 I311 127.7(2) . . ? N323 Zn36 I312 105.0(7) . . ? N323 Zn36 I311 108.0(6) . . ? N317 Zn36 I312 110.7(8) 6_565 . ? N317 Zn36 I311 104.6(8) 6_565 . ? N317 Zn36 N323 96.5(8) 6_565 . ? I413 Zn47 I414 123.2(8) . . ? N324 Zn47 I413 121.0(10) . . ? N324 Zn47 I414 94.2(8) . . ? N325 Zn47 I413 116.8(10) . . ? N325 Zn47 I414 94.9(8) . . ? N325 Zn47 N324 101.2(10) . . ? I301 Zn31 I302 119.77(19) . . ? N335 Zn31 I302 105.4(7) 3_536 . ? N335 Zn31 I301 110.5(6) 3_536 . ? N301 Zn31 I302 106.8(6) . . ? N301 Zn31 I301 107.9(7) . . ? N301 Zn31 N335 105.6(8) . 3_536 ? C379 N327 C378 117.5(18) . . ? C306 N303 C307 117(2) . . ? C397 N334 C398 113.7(15) . . ? C362 N322 C361 114.1(17) . . ? C398 N332 C396 117.8(17) . . ? C396 N333 C397 114.3(15) . . ? C324 N308 C326 113.6(16) . . ? C336 N312 C332 122(2) . . ? C336 N312 Zn34 118.8(19) . . ? C336 N312 Zn44 115.6(18) . . ? C336 N312 Zn54 110(2) . . ? C332 N312 Zn34 118.7(15) . . ? C332 N312 Zn44 121.9(15) . . ? C332 N312 Zn54 127.7(18) . . ? C308 N304 C307 114(2) . . ? C384 N329 Zn48 120(2) . . ? C384 N329 C383 119(2) . . ? C384 N329 Zn38 126(2) . . ? C383 N329 Zn48 120.4(16) . . ? C383 N329 Zn38 114.6(15) . . ? C380 N326 C378 116.4(19) . . ? N327 C379 N328 126.7(16) . . ? N327 C379 C381 121.8(17) . . ? N328 C379 C381 112(2) . . ? C306 N302 C308 116(2) . . ? C325 N309 C324 116(2) . . ? C342 N314 C344 115(2) . . ? C390 N330 Zn39 118(2) . . ? C390 N330 Zn49 119(2) . . ? C390 N330 Zn59 136(3) . . ? C386 N330 Zn39 119.4(17) . . ? C386 N330 C390 122(2) . . ? C386 N330 Zn49 118.8(17) . . ? C386 N330 Zn59 102(2) . . ? C368 N324 Zn47 101.7(15) . . ? C368 N324 Zn37 122.3(15) . . ? C372 N324 Zn47 136.0(19) . . ? C372 N324 C368 122(2) . . ? C372 N324 Zn37 115.9(17) . . ? C361 N321 C360 118.3(19) . . ? C395 N331 Zn39 126.2(15) . . ? C395 N331 C391 116.4(18) . . ? C395 N331 Zn49 125.1(15) . . ? C395 N331 Zn59 114(3) . . ? C391 N331 Zn39 117.1(15) . . ? Zn31 N335 Zn41 27.2(4) 3_464 3_464 ? C402 N335 Zn31 121.7(16) . 3_464 ? C402 N335 C401 119(2) . . ? C402 N335 Zn41 96.6(15) . 3_464 ? C401 N335 Zn31 118.9(16) . 3_464 ? C401 N335 Zn41 144.2(17) . 3_464 ? C343 N315 C342 114(2) . . ? C354 N318 Zn35 125(2) . . ? C354 N318 Zn45 115(2) . . ? C350 N318 C354 117(2) . . ? C350 N318 Zn45 127.2(18) . . ? C329 N311 C330 118(2) . . ? C329 N311 Zn43 127(2) . . ? C330 N311 Zn43 114.3(18) . . ? C380 N328 C379 108(2) . . ? C373 N325 Zn47 106(2) . . ? C373 N325 C377 123(3) . . ? C377 N325 Zn47 130(2) . . ? C473 N325 Zn37 121(2) . . ? C473 N325 C477 122(3) . . ? C477 N325 Zn37 114(2) . . ? C337 N313 C341 121(3) . . ? C337 N313 Zn34 119.2(19) . . ? C337 N313 Zn44 121.7(19) . . ? C337 N313 Zn54 129(2) . . ? C341 N313 Zn34 120(2) . . ? C341 N313 Zn44 117(2) . . ? C341 N313 Zn54 110(2) . . ? C318 N306 Zn32 126(2) . . ? C318 N306 C314 118(2) . . ? C318 N306 Zn42 119(2) . . ? C314 N306 Zn32 116.1(16) . . ? C314 N306 Zn42 123.5(16) . . ? Zn48 N336 Zn38 5.9(7) 6_575 6_575 ? C404 N336 Zn48 122.2(14) . 6_575 ? C404 N336 Zn38 118.9(14) . 6_575 ? C408 N336 Zn48 117.8(15) . 6_575 ? C408 N336 C404 118.5(18) . . ? C408 N336 Zn38 122.0(14) . 6_575 ? N334 C397 N333 127(2) . . ? N334 C397 C399 118.5(15) . . ? N333 C397 C399 114.2(16) . . ? C366 N323 Zn36 114.2(16) . . ? C366 N323 Zn46 125.2(18) . . ? C366 N323 C365 125(2) . . ? C365 N323 Zn36 119.5(15) . . ? C365 N323 Zn46 107.0(17) . . ? N315 C343 N316 128(2) . . ? N315 C343 C345 120(2) . . ? N316 C343 C345 111(3) . . ? C394 C393 C396 117.6(18) . . ? C392 C393 C396 120.8(18) . . ? C392 C393 C394 121.2(19) . . ? C360 N320 C362 111.8(17) . . ? N303 C307 N304 123(2) . . ? N303 C307 C309 118.4(19) . . ? N304 C307 C309 118(2) . . ? C356 C357 C360 117.7(19) . . ? C358 C357 C360 125(2) . . ? C358 C357 C356 117.0(19) . . ? C355 N319 Zn35 121.7(16) . . ? C355 N319 C359 117(2) . . ? C355 N319 Zn45 130.2(17) . . ? C359 N319 Zn35 121.3(15) . . ? C359 N319 Zn45 112.1(16) . . ? N326 C380 N328 128(2) . . ? N326 C380 C388 116(2) . . ? N328 C380 C388 115(2) . . ? C381 C385 H385 118.5 . . ? C384 C385 H385 118.5 . . ? C384 C385 C381 123(2) . . ? C361 C363 C367 118.0(18) . . ? C364 C363 C361 124.5(18) . . ? C364 C363 C367 117(2) . . ? C389 C388 C380 122(2) . . ? C387 C388 C380 122(3) . . ? C387 C388 C389 116(2) . . ? N304 C308 C316 116(2) . . ? N302 C308 N304 124(2) . . ? N302 C308 C316 120(2) . . ? C317 C316 C308 123(2) . . ? C317 C316 C315 118(2) . . ? C315 C316 C308 118(3) . . ? C353 C352 C344 124(2) . . ? C353 C352 C351 116(2) . . ? C351 C352 C344 119(3) . . ? C385 C381 C379 125.2(18) . . ? C385 C381 C382 116(2) . . ? C382 C381 C379 119(2) . . ? C323 N307 Zn32 121.7(15) . . ? C323 N307 C319 117(2) . . ? C323 N307 Zn42 116.0(15) . . ? C319 N307 Zn32 121.3(17) . . ? C319 N307 Zn42 126.2(17) . . ? C344 N316 C343 110(3) . . ? C310 C309 C307 118.7(15) . . ? C310 C309 C313 120.0 . . ? C313 C309 C307 121.1(15) . . ? C309 C310 H310 120.0 . . ? C309 C310 C311 120.0 . . ? C311 C310 H310 120.0 . . ? C310 C311 H311 120.0 . . ? N305 C311 C310 120.0 . . ? N305 C311 H311 120.0 . . ? C311 N305 Zn33 120.6(9) . 6_556 ? C311 N305 C312 120.0 . . ? C311 N305 Zn43 117.2(10) . 6_556 ? C312 N305 Zn33 118.9(8) . 6_556 ? C312 N305 Zn43 122.7(10) . 6_556 ? N305 C312 H312 120.0 . . ? C313 C312 N305 120.0 . . ? C313 C312 H312 120.0 . . ? C309 C313 H313 120.0 . . ? C312 C313 C309 120.0 . . ? C312 C313 H313 120.0 . . ? N327 C378 C375 118.3(19) . . ? N326 C378 N327 122(2) . . ? N326 C378 C375 119.3(18) . . ? C326 N310 C325 114(2) . . ? C405 C406 C398 124(2) . . ? C405 C406 C407 113.0(18) . . ? C407 C406 C398 123(2) . . ? N331 C395 H395 117.5 . . ? N331 C395 C394 125(2) . . ? C394 C395 H395 117.5 . . ? N322 C361 C363 117.0(17) . . ? N321 C361 N322 124.3(19) . . ? N321 C361 C363 118.5(16) . . ? N335 C402 H402 118.7 . . ? N335 C402 C403 123(2) . . ? N335 C402 Zn41 54.8(12) . 3_464 ? C403 C402 H402 118.7 . . ? C403 C402 Zn41 172(2) . 3_464 ? N336 C404 H404 121.0 . . ? N336 C404 C405 118(2) . . ? C405 C404 H404 121.0 . . ? N329 C384 C385 121(3) . . ? N329 C384 H384 119.3 . . ? C385 C384 H384 119.3 . . ? C406 C405 C404 125(2) . . ? C406 C405 H405 117.5 . . ? C404 C405 H405 117.5 . . ? C316 C317 H317 118.7 . . ? C316 C317 C318 123(2) . . ? C318 C317 H317 118.7 . . ? N322 C362 N320 126.6(19) . . ? N322 C362 C370 118(2) . . ? N320 C362 C370 115(2) . . ? N308 C326 C334 117(2) . . ? N310 C326 N308 126(2) . . ? N310 C326 C334 116(2) . . ? C381 C382 H382 121.6 . . ? C383 C382 C381 117(2) . . ? C383 C382 H382 121.6 . . ? N314 C344 C352 117(2) . . ? N314 C344 N316 127(3) . . ? N316 C344 C352 116(3) . . ? C335 C334 C326 117.4(19) . . ? C335 C334 C333 118(2) . . ? C333 C334 C326 125(2) . . ? C328 C327 C325 120.0(19) . . ? C328 C327 C331 118(2) . . ? C331 C327 C325 122(2) . . ? C403 C399 C397 119.6(17) . . ? C400 C399 C397 124.4(18) . . ? C400 C399 C403 116(2) . . ? N314 C342 N315 125(3) . . ? N314 C342 C339 121(2) . . ? N315 C342 C339 114(2) . . ? N309 C325 N310 124(2) . . ? N309 C325 C327 121(2) . . ? N309 C325 C427 122(3) . . ? N310 C325 C327 115(2) . . ? N310 C325 C427 114(3) . . ? N311 C329 H329 117.0 . . ? N311 C329 C328 126(2) . . ? C328 C329 H329 117.0 . . ? C352 C353 H353 118.6 . . ? C352 C353 C354 123(2) . . ? C354 C353 H353 118.6 . . ? N303 C306 N302 126(3) . . ? N303 C306 C303 119(2) . . ? N302 C306 C303 115(2) . . ? N319 C355 H355 118.7 . . ? N319 C355 C356 123(2) . . ? C356 C355 H355 118.7 . . ? C374 C375 C378 118(2) . . ? C374 C375 C376 121(3) . . ? C376 C375 C378 120(2) . . ? C474 C375 C378 118(2) . . ? C474 C375 C476 122(3) . . ? C476 C375 C378 120(2) . . ? C342 C339 C340 122(2) . . ? C338 C339 C342 127(3) . . ? C338 C339 C340 111(3) . . ? N334 C398 C406 117.6(17) . . ? N332 C398 N334 124.5(17) . . ? N332 C398 C406 117.8(19) . . ? C327 C328 H328 122.6 . . ? C329 C328 C327 115(2) . . ? C329 C328 H328 122.6 . . ? C388 C389 H389 118.3 . . ? C388 C389 C390 123(2) . . ? C390 C389 H389 118.3 . . ? C324 C321 C320 122.9(19) . . ? C322 C321 C324 125(2) . . ? C322 C321 C320 112(2) . . ? N308 C324 N309 125.5(18) . . ? N308 C324 C321 116.3(17) . . ? N309 C324 C321 118.0(18) . . ? C363 C364 H364 120.1 . . ? C363 C364 C365 120(2) . . ? C365 C364 H364 120.1 . . ? N335 C401 H401 118.3 . . ? N335 C401 C400 123(2) . . ? C400 C401 H401 118.3 . . ? C321 C320 H320 118.3 . . ? C319 C320 C321 123(2) . . ? C319 C320 H320 118.3 . . ? N318 C354 C353 121(3) . . ? N318 C354 H354 119.6 . . ? C353 C354 H354 119.6 . . ? N324 C368 H368 119.5 . . ? N324 C368 C369 121(2) . . ? C369 C368 H368 119.5 . . ? N306 C318 C317 119(3) . . ? N306 C318 H318 120.3 . . ? C317 C318 H318 120.3 . . ? N321 C360 N320 124.4(19) . . ? N321 C360 C357 120(2) . . ? N320 C360 C357 115.3(19) . . ? N332 C396 C393 119.9(18) . . ? N333 C396 N332 122.6(16) . . ? N333 C396 C393 117.5(16) . . ? C402 C403 H403 121.2 . . ? C399 C403 C402 118(2) . . ? C399 C403 H403 121.2 . . ? C357 C356 H356 120.0 . . ? C355 C356 C357 120(2) . . ? C355 C356 H356 120.0 . . ? N330 C390 C389 117(3) . . ? N330 C390 H390 121.5 . . ? C389 C390 H390 121.5 . . ? C362 C370 C369 127(2) . . ? C362 C370 C371 118(2) . . ? C369 C370 C371 115(2) . . ? C357 C358 H358 119.8 . . ? C357 C358 C359 120(2) . . ? C359 C358 H358 119.8 . . ? C406 C407 H407 118.7 . . ? C408 C407 C406 123(2) . . ? C408 C407 H407 118.7 . . ? N307 C323 H323 118.6 . . ? N307 C323 C322 122.8(18) . . ? C322 C323 H323 118.6 . . ? N319 C359 C358 123(2) . . ? N319 C359 H359 118.5 . . ? C358 C359 H359 118.5 . . ? C399 C400 C401 121(2) . . ? C399 C400 H400 119.7 . . ? C401 C400 H400 119.7 . . ? N312 C336 H336 121.1 . . ? N312 C336 C335 118(3) . . ? C335 C336 H336 121.1 . . ? N324 C372 H372 120.4 . . ? N324 C372 C371 119(3) . . ? C371 C372 H372 120.4 . . ? C393 C394 H394 121.7 . . ? C395 C394 C393 117(2) . . ? C395 C394 H394 121.7 . . ? C334 C335 C336 122(2) . . ? C334 C335 H335 119.2 . . ? C336 C335 H335 119.2 . . ? N306 C314 H314 116.6 . . ? N306 C314 C315 127(2) . . ? C315 C314 H314 116.6 . . ? N313 C337 H337 118.5 . . ? N313 C337 C338 123(3) . . ? C338 C337 H337 118.5 . . ? N307 C319 H319 118.2 . . ? C320 C319 N307 124(2) . . ? C320 C319 H319 118.2 . . ? N329 C383 C382 124(2) . . ? N329 C383 H383 118.1 . . ? C382 C383 H383 118.1 . . ? N323 C366 H366 119.5 . . ? N323 C366 C367 121(2) . . ? C367 C366 H366 119.5 . . ? C375 C374 H374 122.9 . . ? C375 C374 C373 114(3) . . ? C373 C374 H374 122.9 . . ? C316 C315 C314 114(3) . . ? C316 C315 H315 123.1 . . ? C314 C315 H315 123.1 . . ? N336 C408 C407 122(2) . . ? N336 C408 H408 119.1 . . ? C407 C408 H408 119.1 . . ? C321 C322 H322 119.4 . . ? C323 C322 C321 121(2) . . ? C323 C322 H322 119.4 . . ? C327 C331 H331 120.7 . . ? C330 C331 C327 119(2) . . ? C330 C331 H331 120.7 . . ? C393 C392 H392 121.4 . . ? C393 C392 C391 117(2) . . ? C391 C392 H392 121.4 . . ? C339 C340 H340 118.8 . . ? C341 C340 C339 122(3) . . ? C341 C340 H340 118.8 . . ? C334 C333 H333 120.2 . . ? C334 C333 C332 120(2) . . ? C332 C333 H333 120.1 . . ? C363 C367 C366 117(2) . . ? C363 C367 H367 121.6 . . ? C366 C367 H367 121.6 . . ? C375 C376 H376 120.5 . . ? C377 C376 C375 119(3) . . ? C377 C376 H376 120.5 . . ? N312 C332 C333 119(2) . . ? N312 C332 H332 120.3 . . ? C333 C332 H332 120.3 . . ? N331 C391 C392 123(2) . . ? N331 C391 H391 118.3 . . ? C392 C391 H391 118.3 . . ? C368 C369 C370 119(3) . . ? C368 C369 H369 120.3 . . ? C370 C369 H369 120.3 . . ? N325 C373 C374 122(3) . . ? N325 C373 H373 119.1 . . ? C374 C373 H373 119.1 . . ? C370 C371 H371 118.7 . . ? C372 C371 C370 123(2) . . ? C372 C371 H371 118.7 . . ? C339 C338 C337 122(3) . . ? C339 C338 H338 119.0 . . ? C337 C338 H338 119.0 . . ? N325 C377 C376 118(3) . . ? N325 C377 H377 120.9 . . ? C376 C377 H377 120.9 . . ? N313 C341 C340 120(3) . . ? N313 C341 H341 119.8 . . ? C340 C341 H341 119.8 . . ? N311 C330 C331 124(2) . . ? N311 C330 H330 118.2 . . ? C331 C330 H330 118.2 . . ? C388 C387 H387 119.8 . . ? C388 C387 C386 120(3) . . ? C386 C387 H387 119.8 . . ? N330 C386 C387 121(3) . . ? N330 C386 H386 119.7 . . ? C387 C386 H386 119.7 . . ? N329 Zn38 N336 99.0(7) . 6_576 ? N329 Zn38 I316 108.2(7) . . ? N329 Zn38 I315 107.8(7) . . ? N336 Zn38 I316 104.4(7) 6_576 . ? N336 Zn38 I315 108.1(7) 6_576 . ? I316 Zn38 I315 126.1(4) . . ? C349 C345 C343 125(3) . . ? C349 C345 C346 118(3) . . ? C346 C345 C343 117(3) . . ? N318 Zn45 I409 110.7(11) . . ? N318 Zn45 I410 111.4(12) . . ? N319 Zn45 N318 101.0(11) . . ? N319 Zn45 I409 102.0(9) . . ? N319 Zn45 I410 111.5(13) . . ? I409 Zn45 I410 118.4(9) . . ? N311 Zn43 I406 105.6(13) . . ? N311 Zn43 I405 102.2(12) . . ? N305 Zn43 N311 100(5) 6 . ? N305 Zn43 I406 108(6) 6 . ? N305 Zn43 I405 107(7) 6 . ? I406 Zn43 I405 129.5(7) . . ? N335 Zn41 C402 28.6(7) 3_536 3_536 ? N335 Zn41 I402 120.1(9) 3_536 . ? N335 Zn41 I401 100.3(8) 3_536 . ? N335 Zn41 N301 92.4(10) 3_536 . ? I401 Zn41 I402 120.8(7) . . ? N301 Zn41 C402 99.8(9) . 3_536 ? N301 Zn41 I402 127.5(9) . . ? N301 Zn41 I401 88.0(8) . . ? N324 Zn37 I314 106.7(6) . . ? N324 Zn37 I313 110.6(6) . . ? N325 Zn37 N324 100.3(8) . . ? N325 Zn37 I314 111.8(6) . . ? N325 Zn37 I313 103.8(6) . . ? I314 Zn37 I313 121.71(17) . . ? C305 N301 Zn31 117.5(12) . . ? C305 N301 Zn41 96.2(11) . . ? C305 N301 C301 120.0 . . ? C301 N301 Zn31 122.5(12) . . ? C301 N301 Zn41 142.3(11) . . ? N301 C305 H305 120.0 . . ? C304 C305 N301 120.0 . . ? C304 C305 H305 120.0 . . ? C305 C304 H304 120.0 . . ? C303 C304 C305 120.0 . . ? C303 C304 H304 120.0 . . ? C304 C303 C306 120.9(17) . . ? C304 C303 C302 120.0 . . ? C302 C303 C306 119.1(16) . . ? C303 C302 H302 120.0 . . ? C301 C302 C303 120.0 . . ? C301 C302 H302 120.0 . . ? N301 C301 H301 120.0 . . ? C302 C301 N301 120.0 . . ? C302 C301 H301 120.0 . . ? C345 C349 H349 118.2 . . ? C348 C349 C345 124(3) . . ? C348 C349 H349 118.2 . . ? C345 C346 H346 121.8 . . ? C345 C346 C347 116(3) . . ? C347 C346 H346 121.8 . . ? N306 Zn42 I404 109.3(9) . . ? N306 Zn42 I403 107.8(8) . . ? N307 Zn42 N306 101.4(9) . . ? N307 Zn42 I404 111.1(10) . . ? N307 Zn42 I403 100.5(8) . . ? I403 Zn42 I404 124.2(6) . . ? N312 Zn34 I308 107.8(8) . . ? N312 Zn34 I307 110.8(8) . . ? N313 Zn34 N312 103.3(10) . . ? N313 Zn34 I308 105.1(8) . . ? N313 Zn34 I307 106.8(8) . . ? I308 Zn34 I307 121.4(7) . . ? Zn36 N317 Zn46 28.3(6) 6_566 6_566 ? C347 N317 Zn36 119(2) . 6_566 ? C347 N317 Zn46 91(2) . 6_566 ? C348 N317 Zn36 119(2) . 6_566 ? C348 N317 C347 121(3) . . ? C348 N317 Zn46 147(2) . 6_566 ? C346 C347 H347 119.2 . . ? N317 C347 C346 122(3) . . ? N317 C347 H347 119.2 . . ? N323 Zn46 N317 93.1(9) . 6_565 ? N323 Zn46 I412 96.6(9) . . ? N323 Zn46 I411 117.5(10) . . ? N317 Zn46 I412 87.0(10) 6_565 . ? N317 Zn46 I411 126.2(11) 6_565 . ? I411 Zn46 I412 127.4(10) . . ? N312 Zn44 I408 105.1(7) . . ? N312 Zn44 I407 110.2(7) . . ? N313 Zn44 N312 102.4(9) . . ? N313 Zn44 I408 109.6(8) . . ? N313 Zn44 I407 106.9(7) . . ? I408 Zn44 I407 121.1(5) . . ? N312 Zn54 N313 106(6) . . ? N312 Zn54 I508 121(2) . . ? N312 Zn54 I507 113(2) . . ? N313 Zn54 I508 91(4) . . ? N313 Zn54 I507 76(3) . . ? I508 Zn54 I507 126(3) . . ? N323 C365 C364 119(2) . . ? N323 C365 H365 120.3 . . ? C364 C365 H365 120.3 . . ? C349 C348 H348 120.3 . . ? N317 C348 C349 119(3) . . ? N317 C348 H348 120.3 . . ? N330 Zn49 I417 104.9(7) . . ? N330 Zn49 I418 108.4(7) . . ? N331 Zn49 N330 101.0(7) . . ? N331 Zn49 I417 107.2(7) . . ? N331 Zn49 I418 107.6(8) . . ? I418 Zn49 I417 125.2(4) . . ? N330 Zn59 N331 103(3) . . ? N330 Zn59 I517 109(4) . . ? N330 Zn59 I518 109(4) . . ? N331 Zn59 I517 119(5) . . ? N331 Zn59 I518 92(3) . . ? I518 Zn59 I517 123(3) . . ? C12A O3A C15A 119(3) . . ? C6A C1A H1A 119.9 . . ? C2A C1A H1A 119.9 . . ? C2A C1A C6A 120(2) . . ? C13A O1A H1AA 109.5 . . ? C8A O2A C14A 116(3) . . ? C4A C5A C13A 121(2) . . ? C6A C5A C4A 119.0(19) . . ? C6A C5A C13A 120(2) . . ? O3A C12A C11A 122(2) . . ? O3A C12A C7A 115(2) . . ? C11A C12A C7A 123(2) . . ? C5A C4A C7A 121(2) . . ? C3A C4A C5A 119.7(18) . . ? C3A C4A C7A 118(2) . . ? C1A C6A H6A 119.6 . . ? C5A C6A C1A 121(2) . . ? C5A C6A H6A 119.6 . . ? O2A C8A C9A 124(2) . . ? O2A C8A C7A 115(2) . . ? C9A C8A C7A 120.0(15) . . ? C12A C11A H11A 121.1 . . ? C10A C11A C12A 117.8(19) . . ? C10A C11A H11A 121.1 . . ? C8A C9A H9A 119.2 . . ? C8A C9A C10A 121.6(17) . . ? C10A C9A H9A 119.2 . . ? 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 . . ? C1A C2A H2A 120.6 . . ? C1A C2A C3A 119(2) . . ? C3A C2A H2A 120.6 . . ? 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 . . ? C12A C7A C4A 124(2) . . ? C8A C7A C12A 117.3(18) . . ? C8A C7A C4A 118(2) . . ? O1A C13A C5A 113(3) . . ? O1A C13A H13A 109.0 . . ? O1A C13A H13B 109.0 . . ? C5A C13A H13A 109.0 . . ? C5A C13A H13B 109.0 . . ? H13A C13A H13B 107.8 . . ? N325 C473 H473 118.8 . . ? N325 C473 C474 122(3) . . ? C474 C473 H473 118.8 . . ? C375 C474 C473 114(3) . . ? C375 C474 H474 123.0 . . ? C473 C474 H474 123.0 . . ? C375 C476 H476 120.7 . . ? C477 C476 C375 119(3) . . ? C477 C476 H476 120.7 . . ? N325 C477 C476 118(3) . . ? N325 C477 H477 120.8 . . ? C476 C477 H477 120.8 . . ? N318 C350 H350 116.6 . . ? N318 C350 C351 127(3) . . ? C351 C350 H350 116.6 . . ? C352 C351 H351 122.6 . . ? C350 C351 C352 115(3) . . ? C350 C351 H351 122.6 . . ? C431 C430 H430 117.5 . . ? N411 C430 H430 117.5 . . ? N411 C430 C431 125(3) . . ? C428 C429 H429 118.0 . . ? N411 C429 H429 118.0 . . ? N411 C429 C428 124(4) . . ? C430 C431 H431 121.7 . . ? C430 C431 C427 117(3) . . ? C427 C431 H431 121.7 . . ? C429 C428 H428 123.2 . . ? C429 C428 C427 114(3) . . ? C427 C428 H428 123.2 . . ? C431 C427 C325 122(3) . . ? C428 C427 C325 120(3) . . ? C428 C427 C431 116(4) . . ? C430 N411 Zn33 121(4) . . ? C429 N411 Zn33 121(4) . . ? C429 N411 C430 117(3) . . ? C4A C3A C2A 121(2) . . ? C4A C3A H3A 119.5 . . ? C2A C3A H3A 119.5 . . ? C11A C10A H10A 120.0 . . ? C9A C10A C11A 120.0(16) . . ? C9A C10A H10A 120.0 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag I303 Zn32 2.532(9) . ? I416 Zn48 2.480(17) . ? I415 Zn48 2.531(17) . ? I306 Zn33 2.475(10) . ? I304 Zn32 2.532(8) . ? I309 Zn35 2.532(5) . ? I413 Zn47 2.511(15) . ? I317 Zn39 2.538(11) . ? I305 Zn33 2.552(10) . ? I310 Zn35 2.538(6) . ? I414 Zn47 2.555(17) . ? I312 Zn36 2.507(7) . ? I318 Zn39 2.530(13) . ? I302 Zn31 2.530(6) . ? I301 Zn31 2.528(5) . ? I311 Zn36 2.522(7) . ? Zn48 N329 2.08(3) . ? Zn48 N336 2.10(5) 6_576 ? Zn32 N306 2.07(2) . ? Zn32 N307 2.10(2) . ? Zn39 N330 2.08(2) . ? Zn39 N331 2.078(18) . ? Zn33 N305 2.25(12) 6 ? Zn33 N411 2.03(4) . ? Zn35 N318 2.07(2) . ? Zn35 N319 2.053(18) . ? Zn36 N323 2.164(18) . ? Zn36 N317 2.08(2) 6_565 ? Zn47 N324 2.10(2) . ? Zn47 N325 2.09(2) . ? Zn31 N335 2.111(19) 3_536 ? Zn31 N301 2.012(16) . ? N327 C379 1.29(3) . ? N327 C378 1.33(3) . ? N303 C307 1.33(3) . ? N303 C306 1.30(3) . ? N334 C397 1.29(2) . ? N334 C398 1.40(2) . ? N322 C361 1.34(2) . ? N322 C362 1.33(3) . ? N332 C398 1.26(2) . ? N332 C396 1.40(2) . ? N333 C397 1.38(2) . ? N333 C396 1.32(3) . ? N308 C326 1.35(3) . ? N308 C324 1.31(3) . ? N312 C336 1.33(3) . ? N312 C332 1.36(3) . ? N312 Zn34 2.10(2) . ? N312 Zn44 2.12(2) . ? N312 Zn54 1.94(6) . ? N304 C307 1.37(3) . ? N304 C308 1.35(3) . ? N329 C384 1.32(3) . ? N329 C383 1.33(3) . ? N329 Zn38 2.08(2) . ? N326 C380 1.31(3) . ? N326 C378 1.33(3) . ? C379 N328 1.41(3) . ? C379 C381 1.47(3) . ? N302 C308 1.35(3) . ? N302 C306 1.30(3) . ? N309 C325 1.31(3) . ? N309 C324 1.33(2) . ? N314 C344 1.32(3) . ? N314 C342 1.31(3) . ? N330 C390 1.31(3) . ? N330 C386 1.30(4) . ? N330 Zn49 2.10(2) . ? N330 Zn59 1.98(11) . ? N324 C368 1.36(3) . ? N324 C372 1.36(3) . ? N324 Zn37 2.117(18) . ? N321 C361 1.30(2) . ? N321 C360 1.33(3) . ? N331 C395 1.29(3) . ? N331 C391 1.33(3) . ? N331 Zn49 2.082(17) . ? N331 Zn59 2.14(11) . ? N335 C402 1.25(3) . ? N335 C401 1.32(3) . ? N335 Zn41 2.13(2) 3_464 ? N315 C343 1.25(3) . ? N315 C342 1.34(3) . ? N318 C354 1.34(3) . ? N318 Zn45 2.07(3) . ? N318 C350 1.26(4) . ? N311 C329 1.27(3) . ? N311 C330 1.30(3) . ? N311 Zn43 2.19(2) . ? N328 C380 1.36(3) . ? N325 C373 1.30(3) . ? N325 C377 1.34(3) . ? N325 Zn37 2.10(2) . ? N325 C473 1.30(4) . ? N325 C477 1.34(4) . ? N313 C337 1.32(4) . ? N313 C341 1.32(4) . ? N313 Zn34 2.05(3) . ? N313 Zn44 2.07(3) . ? N313 Zn54 2.13(15) . ? N306 C318 1.28(3) . ? N306 C314 1.30(3) . ? N306 Zn42 2.08(2) . ? N336 C404 1.36(3) . ? N336 C408 1.30(3) . ? N336 Zn38 2.104(19) 6_575 ? C397 C399 1.50(3) . ? N323 C366 1.23(3) . ? N323 Zn46 2.14(2) . ? N323 C365 1.32(3) . ? C343 N316 1.41(3) . ? C343 C345 1.50(4) . ? C393 C396 1.48(2) . ? C393 C394 1.38(3) . ? C393 C392 1.32(3) . ? N320 C362 1.38(3) . ? N320 C360 1.36(3) . ? C307 C309 1.45(3) . ? C357 C360 1.48(3) . ? C357 C356 1.43(3) . ? C357 C358 1.33(3) . ? N319 C355 1.33(3) . ? N319 C359 1.36(3) . ? N319 Zn45 2.06(2) . ? C380 C388 1.48(3) . ? C385 H385 0.9500 . ? C385 C381 1.40(3) . ? C385 C384 1.34(3) . ? C363 C361 1.42(3) . ? C363 C364 1.40(3) . ? C363 C367 1.44(3) . ? C388 C389 1.36(3) . ? C388 C387 1.34(3) . ? C308 C316 1.49(3) . ? C316 C317 1.32(3) . ? C316 C315 1.39(3) . ? C352 C344 1.45(4) . ? C352 C353 1.35(4) . ? C352 C351 1.43(3) . ? C381 C382 1.43(3) . ? N307 C323 1.33(3) . ? N307 C319 1.37(3) . ? N307 Zn42 2.05(2) . ? N316 C344 1.32(3) . ? C309 C310 1.3900 . ? C309 C313 1.3900 . ? C310 H310 0.9500 . ? C310 C311 1.3900 . ? C311 H311 0.9500 . ? C311 N305 1.3900 . ? N305 C312 1.3900 . ? N305 Zn43 1.853(16) 6_556 ? C312 H312 0.9500 . ? C312 C313 1.3900 . ? C313 H313 0.9500 . ? C378 C375 1.51(3) . ? N310 C326 1.31(3) . ? N310 C325 1.35(3) . ? C406 C405 1.32(3) . ? C406 C398 1.43(3) . ? C406 C407 1.38(3) . ? C395 H395 0.9500 . ? C395 C394 1.37(3) . ? C402 H402 0.9500 . ? C402 C403 1.43(3) . ? C402 Zn41 2.59(2) 3_464 ? C404 H404 0.9500 . ? C404 C405 1.38(3) . ? C384 H384 0.9500 . ? C405 H405 0.9500 . ? C317 H317 0.9500 . ? C317 C318 1.42(3) . ? C362 C370 1.44(3) . ? C326 C334 1.48(3) . ? C382 H382 0.9500 . ? C382 C383 1.40(3) . ? C334 C335 1.35(3) . ? C334 C333 1.41(3) . ? C327 C325 1.48(3) . ? C327 C328 1.39(3) . ? C327 C331 1.40(3) . ? C399 C403 1.41(3) . ? C399 C400 1.35(3) . ? C342 C339 1.49(4) . ? C325 C427 1.48(3) . ? C329 H329 0.9500 . ? C329 C328 1.39(3) . ? C353 H353 0.9500 . ? C353 C354 1.38(4) . ? C306 C303 1.54(3) . ? C355 H355 0.9500 . ? C355 C356 1.35(3) . ? C375 C374 1.32(3) . ? C375 C376 1.46(4) . ? C375 C474 1.32(4) . ? C375 C476 1.46(4) . ? C339 C340 1.54(4) . ? C339 C338 1.37(4) . ? C328 H328 0.9500 . ? C389 H389 0.9500 . ? C389 C390 1.41(4) . ? C321 C324 1.45(3) . ? C321 C320 1.47(3) . ? C321 C322 1.39(3) . ? C364 H364 0.9500 . ? C364 C365 1.40(3) . ? C401 H401 0.9500 . ? C401 C400 1.35(3) . ? C320 H320 0.9500 . ? C320 C319 1.26(3) . ? C354 H354 0.9500 . ? C368 H368 0.9500 . ? C368 C369 1.41(3) . ? C318 H318 0.9500 . ? C403 H403 0.9500 . ? C356 H356 0.9500 . ? C390 H390 0.9500 . ? C370 C369 1.44(3) . ? C370 C371 1.45(4) . ? C358 H358 0.9500 . ? C358 C359 1.37(3) . ? C407 H407 0.9500 . ? C407 C408 1.35(3) . ? C323 H323 0.9500 . ? C323 C322 1.38(3) . ? C359 H359 0.9500 . ? C400 H400 0.9500 . ? C336 H336 0.9500 . ? C336 C335 1.45(3) . ? C372 H372 0.9500 . ? C372 C371 1.39(3) . ? C394 H394 0.9500 . ? C335 H335 0.9500 . ? C314 H314 0.9500 . ? C314 C315 1.40(4) . ? C337 H337 0.9500 . ? C337 C338 1.38(5) . ? C319 H319 0.9500 . ? C383 H383 0.9500 . ? C366 H366 0.9500 . ? C366 C367 1.44(3) . ? C374 H374 0.9500 . ? C374 C373 1.48(4) . ? C315 H315 0.9500 . ? C408 H408 0.9500 . ? C322 H322 0.9500 . ? C331 H331 0.9500 . ? C331 C330 1.35(3) . ? C392 H392 0.9500 . ? C392 C391 1.40(3) . ? C340 H340 0.9500 . ? C340 C341 1.32(4) . ? C333 H333 0.9500 . ? C333 C332 1.43(3) . ? C367 H367 0.9500 . ? C376 H376 0.9500 . ? C376 C377 1.38(4) . ? C332 H332 0.9500 . ? C391 H391 0.9500 . ? C369 H369 0.9500 . ? C373 H373 0.9500 . ? C371 H371 0.9500 . ? C338 H338 0.9500 . ? C377 H377 0.9500 . ? C341 H341 0.9500 . ? C330 H330 0.9500 . ? C387 H387 0.9500 . ? C387 C386 1.41(4) . ? C386 H386 0.9500 . ? I316 Zn38 2.480(7) . ? Zn38 I315 2.537(6) . ? C345 C349 1.40(4) . ? C345 C346 1.42(4) . ? I409 Zn45 2.529(17) . ? Zn45 I410 2.529(17) . ? I406 Zn43 2.468(12) . ? Zn43 I405 2.544(12) . ? I402 Zn41 2.518(16) . ? Zn41 I401 2.515(14) . ? Zn41 N301 2.41(3) . ? I314 Zn37 2.534(5) . ? Zn37 I313 2.546(5) . ? N301 C305 1.3900 . ? N301 C301 1.3900 . ? C305 H305 0.9500 . ? C305 C304 1.3900 . ? C304 H304 0.9500 . ? C304 C303 1.3900 . ? C303 C302 1.3900 . ? C302 H302 0.9500 . ? C302 C301 1.3900 . ? C301 H301 0.9500 . ? C349 H349 0.9500 . ? C349 C348 1.39(3) . ? C346 H346 0.9500 . ? C346 C347 1.47(4) . ? I404 Zn42 2.524(13) . ? Zn42 I403 2.521(12) . ? I308 Zn34 2.506(13) . ? Zn34 I307 2.552(12) . ? N317 C347 1.37(4) . ? N317 Zn46 2.22(3) 6_566 ? N317 C348 1.34(4) . ? C347 H347 0.9500 . ? Zn46 I412 2.524(18) . ? Zn46 I411 2.515(18) . ? I408 Zn44 2.522(10) . ? Zn44 I407 2.569(10) . ? I508 Zn54 2.516(18) . ? I507 Zn54 2.558(19) . ? C365 H365 0.9500 . ? C348 H348 0.9500 . ? I417 Zn49 2.541(8) . ? Zn49 I418 2.535(7) . ? I517 Zn59 2.540(18) . ? Zn59 I518 2.530(19) . ? O3A C12A 1.36(3) . ? O3A C15A 1.433(19) . ? C1A H1A 0.9500 . ? C1A C6A 1.393(18) . ? C1A C2A 1.385(18) . ? O1A H1AA 0.8400 . ? O1A C13A 1.425(19) . ? O2A C8A 1.37(3) . ? O2A C14A 1.441(18) . ? C5A C4A 1.402(18) . ? C5A C6A 1.380(18) . ? C5A C13A 1.49(3) . ? C12A C11A 1.39(2) . ? C12A C7A 1.398(19) . ? C4A C7A 1.50(3) . ? C4A C3A 1.385(18) . ? C6A H6A 0.9500 . ? C8A C9A 1.38(2) . ? C8A C7A 1.397(19) . ? C11A H11A 0.9500 . ? C11A C10A 1.39(2) . ? C9A H9A 0.9500 . ? C9A C10A 1.39(2) . ? C14A H14A 0.9800 . ? C14A H14B 0.9800 . ? C14A H14C 0.9800 . ? C2A H2A 0.9500 . ? C2A C3A 1.388(18) . ? C15A H15A 0.9800 . ? C15A H15B 0.9800 . ? C15A H15C 0.9800 . ? C13A H13A 0.9900 . ? C13A H13B 0.9900 . ? C473 H473 0.9500 . ? C473 C474 1.48(4) . ? C474 H474 0.9500 . ? C476 H476 0.9500 . ? C476 C477 1.38(4) . ? C477 H477 0.9500 . ? C350 H350 0.9500 . ? C350 C351 1.41(4) . ? C351 H351 0.9500 . ? C430 H430 0.9500 . ? C430 C431 1.35(3) . ? C430 N411 1.30(3) . ? C429 H429 0.9500 . ? C429 C428 1.40(3) . ? C429 N411 1.28(3) . ? C431 H431 0.9500 . ? C431 C427 1.41(4) . ? C428 H428 0.9500 . ? C428 C427 1.40(4) . ? C3A H3A 0.9500 . ? C10A H10A 0.9500 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Zn48 N329 C384 C385 -171(2) . . . . ? Zn48 N329 C383 C382 176(2) . . . . ? Zn48 N336 C404 C405 -165(2) 6_575 . . . ? Zn48 N336 C408 C407 174(3) 6_575 . . . ? Zn32 N306 C318 C317 -174.7(15) . . . . ? Zn32 N306 C314 C315 177(2) . . . . ? Zn32 N307 C323 C322 -172(2) . . . . ? Zn32 N307 C319 C320 175(3) . . . . ? Zn39 N330 C390 C389 -179.5(18) . . . . ? Zn39 N330 C386 C387 -177(3) . . . . ? Zn39 N331 C395 C394 172(2) . . . . ? Zn39 N331 C391 C392 -173(2) . . . . ? Zn33 N305 C312 C313 -172.0(10) 6_556 . . . ? Zn35 N318 C354 C353 177(2) . . . . ? Zn35 N319 C355 C356 175(2) . . . . ? Zn35 N319 C359 C358 -176(2) . . . . ? Zn36 N323 C366 C367 174(3) . . . . ? Zn36 N323 C365 C364 -169(2) . . . . ? Zn36 N317 C347 C346 178(3) 6_566 . . . ? Zn36 N317 C348 C349 -173.6(18) 6_566 . . . ? Zn47 N324 C368 C369 170(2) . . . . ? Zn47 N324 C372 C371 -176(2) . . . . ? Zn47 N325 C373 C374 180(4) . . . . ? Zn47 N325 C377 C376 171(3) . . . . ? Zn31 N335 C402 C403 -178(2) 3_464 . . . ? Zn31 N335 C401 C400 172(2) 3_464 . . . ? Zn31 N301 C305 C304 179.8(11) . . . . ? Zn31 N301 C301 C302 -179.8(12) . . . . ? N327 C379 N328 C380 -4(3) . . . . ? N327 C379 C381 C385 168(2) . . . . ? N327 C379 C381 C382 -12(3) . . . . ? N327 C378 C375 C374 25(4) . . . . ? N327 C378 C375 C376 -148(3) . . . . ? N327 C378 C375 C474 -1(5) . . . . ? N327 C378 C375 C476 -179(4) . . . . ? N303 C307 C309 C310 -8(2) . . . . ? N303 C307 C309 C313 176.7(14) . . . . ? N303 C306 C303 C304 -160.0(18) . . . . ? N303 C306 C303 C302 18(3) . . . . ? N334 C397 C399 C403 15(4) . . . . ? N334 C397 C399 C400 -167(3) . . . . ? N322 C362 C370 C369 -174(3) . . . . ? N322 C362 C370 C371 8(4) . . . . ? N333 C397 C399 C403 -171(2) . . . . ? N333 C397 C399 C400 8(4) . . . . ? N308 C326 C334 C335 -176(3) . . . . ? N308 C326 C334 C333 7(4) . . . . ? N312 C336 C335 C334 14(5) . . . . ? N304 C307 C309 C310 174.7(14) . . . . ? N304 C307 C309 C313 -1(2) . . . . ? N304 C308 C316 C317 -6(3) . . . . ? N304 C308 C316 C315 -174(2) . . . . ? N326 C380 C388 C389 159(2) . . . . ? N326 C380 C388 C387 -27(4) . . . . ? N326 C378 C375 C374 -159(4) . . . . ? N326 C378 C375 C376 28(4) . . . . ? N326 C378 C375 C474 175(5) . . . . ? N326 C378 C375 C476 -2(5) . . . . ? C379 N327 C378 N326 4(3) . . . . ? C379 N327 C378 C375 -179.5(17) . . . . ? C379 N328 C380 N326 2(3) . . . . ? C379 N328 C380 C388 -177.3(16) . . . . ? C379 C381 C382 C383 -173(2) . . . . ? N302 C308 C316 C317 -178(2) . . . . ? N302 C308 C316 C315 13(3) . . . . ? N302 C306 C303 C304 23(3) . . . . ? N302 C306 C303 C302 -158.6(18) . . . . ? N309 C325 C427 C431 173(8) . . . . ? N309 C325 C427 C428 10(14) . . . . ? N314 C342 C339 C340 14(4) . . . . ? N314 C342 C339 C338 -165(3) . . . . ? N324 C368 C369 C370 12(4) . . . . ? N324 C372 C371 C370 6(6) . . . . ? N331 C395 C394 C393 -1(4) . . . . ? N335 C402 C403 C399 4(5) . . . . ? N335 C401 C400 C399 9(5) . . . . ? N315 C343 N316 C344 -8(3) . . . . ? N315 C343 C345 C349 165(2) . . . . ? N315 C343 C345 C346 -16(4) . . . . ? N315 C342 C339 C340 -166(3) . . . . ? N315 C342 C339 C338 14(5) . . . . ? N318 C350 C351 C352 -13(6) . . . . ? N311 C329 C328 C327 10(9) . . . . ? N328 C379 C381 C385 -11(3) . . . . ? N328 C379 C381 C382 169(2) . . . . ? N328 C380 C388 C389 -21(3) . . . . ? N328 C380 C388 C387 153(3) . . . . ? N325 C473 C474 C375 -10(9) . . . . ? N313 C337 C338 C339 1(7) . . . . ? N306 C314 C315 C316 -5(5) . . . . ? N336 C404 C405 C406 -9(5) . . . . ? C397 N334 C398 N332 3(4) . . . . ? C397 N334 C398 C406 -178(2) . . . . ? C397 N333 C396 N332 -1(3) . . . . ? C397 N333 C396 C393 -177(2) . . . . ? C397 C399 C403 C402 -178(2) . . . . ? C397 C399 C400 C401 172(3) . . . . ? N323 C366 C367 C363 -8(5) . . . . ? C343 N315 C342 N314 4(3) . . . . ? C343 N315 C342 C339 -176(2) . . . . ? C343 N316 C344 N314 11(3) . . . . ? C343 N316 C344 C352 -175.4(19) . . . . ? C343 C345 C349 C348 179(2) . . . . ? C343 C345 C346 C347 -175(3) . . . . ? C393 C392 C391 N331 1(5) . . . . ? N320 C362 C370 C369 2(4) . . . . ? N320 C362 C370 C371 -175(3) . . . . ? C307 N303 C306 N302 -1(3) . . . . ? C307 N303 C306 C303 -177.7(18) . . . . ? C307 N304 C308 N302 -2(3) . . . . ? C307 N304 C308 C316 -174.4(17) . . . . ? C307 C309 C310 C311 -175.3(15) . . . . ? C307 C309 C313 C312 175.2(16) . . . . ? C357 C358 C359 N319 1(5) . . . . ? N319 C355 C356 C357 1(5) . . . . ? C380 N326 C378 N327 -6(3) . . . . ? C380 N326 C378 C375 178.1(19) . . . . ? C380 C388 C389 C390 174(2) . . . . ? C380 C388 C387 C386 -171(3) . . . . ? C385 C381 C382 C383 7(4) . . . . ? C363 C364 C365 N323 0(4) . . . . ? C388 C389 C390 N330 1(4) . . . . ? C388 C387 C386 N330 -8(6) . . . . ? C308 N304 C307 N303 -2(3) . . . . ? C308 N304 C307 C309 175.3(16) . . . . ? C308 N302 C306 N303 -2(3) . . . . ? C308 N302 C306 C303 174.4(17) . . . . ? C308 C316 C317 C318 -179.8(19) . . . . ? C308 C316 C315 C314 -178(2) . . . . ? C316 C317 C318 N306 -1(3) . . . . ? C352 C353 C354 N318 0(4) . . . . ? C381 C379 N328 C380 175.0(17) . . . . ? C381 C385 C384 N329 -4(3) . . . . ? C381 C382 C383 N329 -7(4) . . . . ? N307 C323 C322 C321 0(5) . . . . ? N316 C343 C345 C349 -13(3) . . . . ? N316 C343 C345 C346 167(3) . . . . ? C309 C310 C311 N305 0.0 . . . . ? C310 C309 C313 C312 0.0 . . . . ? C310 C311 N305 Zn33 171.9(10) . . . 6_556 ? C310 C311 N305 C312 0.0 . . . . ? C310 C311 N305 Zn43 175.4(11) . . . 6_556 ? C311 N305 C312 C313 0.0 . . . . ? N305 C312 C313 C309 0.0 . . . . ? C313 C309 C310 C311 0.0 . . . . ? C378 N327 C379 N328 1(3) . . . . ? C378 N327 C379 C381 -177.7(17) . . . . ? C378 N326 C380 N328 2(3) . . . . ? C378 N326 C380 C388 -178.4(18) . . . . ? C378 C375 C374 C373 174(3) . . . . ? C378 C375 C376 C377 177(3) . . . . ? C378 C375 C474 C473 -176(4) . . . . ? C378 C375 C476 C477 176(5) . . . . ? N310 C326 C334 C335 9(4) . . . . ? N310 C326 C334 C333 -168(3) . . . . ? N310 C325 C427 C431 -1(14) . . . . ? N310 C325 C427 C428 -164(8) . . . . ? C406 C407 C408 N336 -8(6) . . . . ? C395 N331 C391 C392 1(5) . . . . ? C361 N322 C362 N320 -7(4) . . . . ? C361 N322 C362 C370 169(2) . . . . ? C361 N321 C360 N320 0(4) . . . . ? C361 N321 C360 C357 179(2) . . . . ? C361 C363 C364 C365 -176(3) . . . . ? C361 C363 C367 C366 -180(3) . . . . ? C402 N335 C401 C400 -1(5) . . . . ? C404 N336 C408 C407 7(5) . . . . ? C384 N329 C383 C382 2(4) . . . . ? C384 C385 C381 C379 178(2) . . . . ? C384 C385 C381 C382 -2(3) . . . . ? C405 C406 C398 N334 -178(3) . . . . ? C405 C406 C398 N332 1(4) . . . . ? C405 C406 C407 C408 1(5) . . . . ? C317 C316 C315 C314 13(4) . . . . ? C362 N322 C361 N321 7(4) . . . . ? C362 N322 C361 C363 -178(2) . . . . ? C362 N320 C360 N321 0(4) . . . . ? C362 N320 C360 C357 -178(2) . . . . ? C362 C370 C369 C368 171(3) . . . . ? C362 C370 C371 C372 -179(3) . . . . ? C326 N308 C324 N309 0(4) . . . . ? C326 N308 C324 C321 -174(2) . . . . ? C326 N310 C325 N309 0(4) . . . . ? C326 N310 C325 C327 -175(4) . . . . ? C326 N310 C325 C427 174(7) . . . . ? C326 C334 C335 C336 176(3) . . . . ? C326 C334 C333 C332 174(3) . . . . ? C344 N314 C342 N315 -1(3) . . . . ? C344 N314 C342 C339 178(2) . . . . ? C344 C352 C353 C354 175(3) . . . . ? C344 C352 C351 C350 -170(3) . . . . ? C334 C333 C332 N312 5(5) . . . . ? C327 C331 C330 N311 1(7) . . . . ? C342 N314 C344 C352 179(2) . . . . ? C342 N314 C344 N316 -7(3) . . . . ? C342 N315 C343 N316 1(3) . . . . ? C342 N315 C343 C345 -176(2) . . . . ? C342 C339 C340 C341 176(4) . . . . ? C342 C339 C338 C337 179(4) . . . . ? C325 N309 C324 N308 -1(4) . . . . ? C325 N309 C324 C321 174(2) . . . . ? C325 N310 C326 N308 -1(4) . . . . ? C325 N310 C326 C334 174(2) . . . . ? C325 C327 C328 C329 174(4) . . . . ? C325 C327 C331 C330 -179(4) . . . . ? C329 N311 C330 C331 -3(7) . . . . ? C353 C352 C344 N314 163(2) . . . . ? C353 C352 C344 N316 -11(4) . . . . ? C353 C352 C351 C350 9(5) . . . . ? C306 N303 C307 N304 3(3) . . . . ? C306 N303 C307 C309 -173.8(18) . . . . ? C306 N302 C308 N304 4(3) . . . . ? C306 N302 C308 C316 176.0(18) . . . . ? C306 C303 C302 C301 -178.4(17) . . . . ? C355 N319 C359 C358 0(4) . . . . ? C375 C374 C373 N325 11(6) . . . . ? C375 C376 C377 N325 8(6) . . . . ? C375 C476 C477 N325 9(9) . . . . ? C339 C340 C341 N313 9(7) . . . . ? C398 N334 C397 N333 -4(4) . . . . ? C398 N334 C397 C399 170(2) . . . . ? C398 N332 C396 N333 0(4) . . . . ? C398 N332 C396 C393 177(2) . . . . ? C398 C406 C405 C404 -172(3) . . . . ? C398 C406 C407 C408 -179(3) . . . . ? C328 C327 C325 N309 8(7) . . . . ? C328 C327 C325 N310 -176(4) . . . . ? C328 C327 C331 C330 6(8) . . . . ? C389 C388 C387 C386 3(5) . . . . ? C321 C320 C319 N307 -5(6) . . . . ? C324 N308 C326 N310 0(4) . . . . ? C324 N308 C326 C334 -174(2) . . . . ? C324 N309 C325 N310 1(4) . . . . ? C324 N309 C325 C327 175(4) . . . . ? C324 N309 C325 C427 -173(8) . . . . ? C324 C321 C320 C319 -179(3) . . . . ? C324 C321 C322 C323 -177(3) . . . . ? C364 C363 C361 N322 -179(3) . . . . ? C364 C363 C361 N321 -4(4) . . . . ? C364 C363 C367 C366 7(4) . . . . ? C401 N335 C402 C403 -5(5) . . . . ? C401 N335 C402 Zn41 -176(3) . . . 3_464 ? C320 C321 C324 N308 -177(3) . . . . ? C320 C321 C324 N309 8(4) . . . . ? C320 C321 C322 C323 -3(4) . . . . ? C354 N318 C350 C351 10(6) . . . . ? C368 N324 C372 C371 -6(5) . . . . ? C318 N306 C314 C315 -7(4) . . . . ? C360 N321 C361 N322 -4(4) . . . . ? C360 N321 C361 C363 -179(2) . . . . ? C360 N320 C362 N322 3(4) . . . . ? C360 N320 C362 C370 -173(2) . . . . ? C360 C357 C356 C355 176(3) . . . . ? C360 C357 C358 C359 -177(3) . . . . ? C396 N332 C398 N334 -1(4) . . . . ? C396 N332 C398 C406 -180(2) . . . . ? C396 N333 C397 N334 3(4) . . . . ? C396 N333 C397 C399 -171(2) . . . . ? C396 C393 C394 C395 176(2) . . . . ? C396 C393 C392 C391 -176(3) . . . . ? C403 C399 C400 C401 -10(4) . . . . ? C356 C357 C360 N321 4(4) . . . . ? C356 C357 C360 N320 -178(3) . . . . ? C356 C357 C358 C359 -2(4) . . . . ? C390 N330 C386 C387 9(5) . . . . ? C358 C357 C360 N321 179(3) . . . . ? C358 C357 C360 N320 -3(4) . . . . ? C358 C357 C356 C355 0(4) . . . . ? C407 C406 C405 C404 8(5) . . . . ? C407 C406 C398 N334 2(4) . . . . ? C407 C406 C398 N332 -180(3) . . . . ? C323 N307 C319 C320 1(5) . . . . ? C359 N319 C355 C356 -2(4) . . . . ? C400 C399 C403 C402 4(4) . . . . ? C336 N312 C332 C333 3(5) . . . . ? C372 N324 C368 C369 -3(4) . . . . ? C394 C393 C396 N332 10(4) . . . . ? C394 C393 C396 N333 -173(2) . . . . ? C394 C393 C392 C391 -4(4) . . . . ? C335 C334 C333 C332 -3(5) . . . . ? C314 N306 C318 C317 10(3) . . . . ? C337 N313 C341 C340 -8(7) . . . . ? C319 N307 C323 C322 2(5) . . . . ? C383 N329 C384 C385 4(3) . . . . ? C366 N323 C365 C364 0(5) . . . . ? C374 C375 C376 C377 5(6) . . . . ? C315 C316 C317 C318 -11(3) . . . . ? C408 N336 C404 C405 1(4) . . . . ? C322 C321 C324 N308 -3(4) . . . . ? C322 C321 C324 N309 -178(3) . . . . ? C322 C321 C320 C319 6(5) . . . . ? C331 C327 C325 N309 -166(4) . . . . ? C331 C327 C325 N310 9(7) . . . . ? C331 C327 C328 C329 -11(8) . . . . ? C392 C393 C396 N332 -177(3) . . . . ? C392 C393 C396 N333 0(4) . . . . ? C392 C393 C394 C395 4(4) . . . . ? C340 C339 C338 C337 0(6) . . . . ? C333 C334 C335 C336 -6(5) . . . . ? C367 C363 C361 N322 9(4) . . . . ? C367 C363 C361 N321 -176(2) . . . . ? C367 C363 C364 C365 -4(4) . . . . ? C376 C375 C374 C373 -14(6) . . . . ? C332 N312 C336 C335 -12(5) . . . . ? C391 N331 C395 C394 -1(4) . . . . ? C369 C370 C371 C372 3(5) . . . . ? C373 N325 C377 C376 -11(6) . . . . ? C371 C370 C369 C368 -11(4) . . . . ? C338 C339 C340 C341 -5(6) . . . . ? C377 N325 C373 C374 1(6) . . . . ? C341 N313 C337 C338 3(7) . . . . ? C330 N311 C329 C328 -3(8) . . . . ? C387 C388 C389 C390 0(4) . . . . ? C386 N330 C390 C389 -6(4) . . . . ? Zn38 N329 C384 C385 -171.9(17) . . . . ? Zn38 N329 C383 C382 178(2) . . . . ? Zn38 N336 C404 C405 -171(2) 6_575 . . . ? Zn38 N336 C408 C407 178(3) 6_575 . . . ? C345 C343 N316 C344 170(2) . . . . ? C345 C349 C348 N317 -1(4) . . . . ? C345 C346 C347 N317 -7(5) . . . . ? Zn45 N318 C354 C353 -178(2) . . . . ? Zn45 N318 C350 C351 -175(3) . . . . ? Zn45 N319 C355 C356 167(2) . . . . ? Zn45 N319 C359 C358 -170(3) . . . . ? Zn43 N311 C329 C328 -176(5) . . . . ? Zn43 N311 C330 C331 171(3) . . . . ? Zn43 N305 C312 C313 -175.1(12) 6_556 . . . ? Zn41 N335 C402 C403 171(3) 3_464 . . . ? Zn41 N335 C401 C400 -174(3) 3_464 . . . ? Zn41 N301 C305 C304 -168.9(9) . . . . ? Zn41 N301 C301 C302 161.7(16) . . . . ? Zn37 N324 C368 C369 173(2) . . . . ? Zn37 N324 C372 C371 178(3) . . . . ? Zn37 N325 C473 C474 177(5) . . . . ? Zn37 N325 C477 C476 -178(5) . . . . ? N301 C305 C304 C303 0.0 . . . . ? C305 N301 C301 C302 0.0 . . . . ? C305 C304 C303 C306 178.4(17) . . . . ? C305 C304 C303 C302 0.0 . . . . ? C304 C303 C302 C301 0.0 . . . . ? C303 C302 C301 N301 0.0 . . . . ? C301 N301 C305 C304 0.0 . . . . ? C349 C345 C346 C347 4(5) . . . . ? C346 C345 C349 C348 0(4) . . . . ? Zn42 N306 C318 C317 -172.3(16) . . . . ? Zn42 N306 C314 C315 175(2) . . . . ? Zn42 N307 C323 C322 -167(3) . . . . ? Zn42 N307 C319 C320 169(3) . . . . ? Zn34 N312 C336 C335 175(2) . . . . ? Zn34 N312 C332 C333 176(2) . . . . ? Zn34 N313 C337 C338 175(4) . . . . ? Zn34 N313 C341 C340 180(4) . . . . ? C347 N317 C348 C349 -2(4) . . . . ? Zn46 N323 C366 C367 -156(2) . . . . ? Zn46 N323 C365 C364 163(2) . . . . ? Zn46 N317 C347 C346 178(3) 6_566 . . . ? Zn46 N317 C348 C349 -168(2) 6_566 . . . ? Zn44 N312 C336 C335 174(2) . . . . ? Zn44 N312 C332 C333 176(2) . . . . ? Zn44 N313 C337 C338 173(3) . . . . ? Zn44 N313 C341 C340 -178(4) . . . . ? Zn54 N312 C336 C335 173(5) . . . . ? Zn54 N312 C332 C333 177(6) . . . . ? Zn54 N313 C337 C338 175(4) . . . . ? Zn54 N313 C341 C340 179(4) . . . . ? C365 N323 C366 C367 4(5) . . . . ? C348 N317 C347 C346 6(5) . . . . ? Zn49 N330 C390 C389 179.8(18) . . . . ? Zn49 N330 C386 C387 -177(3) . . . . ? Zn49 N331 C395 C394 172(2) . . . . ? Zn59 N330 C390 C389 172(4) . . . . ? Zn59 N330 C386 C387 -169(4) . . . . ? Zn59 N331 C395 C394 -171(3) . . . . ? O3A C12A C11A C10A 179(3) . . . . ? O3A C12A C7A C4A 1(4) . . . . ? O3A C12A C7A C8A -180(3) . . . . ? C1A C2A C3A C4A 2(5) . . . . ? O2A C8A C9A C10A 179(4) . . . . ? O2A C8A C7A C12A -179(3) . . . . ? O2A C8A C7A C4A 0(3) . . . . ? C5A C4A C7A C12A -67(5) . . . . ? C5A C4A C7A C8A 114(3) . . . . ? C5A C4A C3A C2A -5(5) . . . . ? C12A C11A C10A C9A 0(5) . . . . ? C4A C5A C6A C1A 1(6) . . . . ? C4A C5A C13A O1A -154(3) . . . . ? C6A C1A C2A C3A 3(6) . . . . ? C6A C5A C4A C7A 173(3) . . . . ? C6A C5A C4A C3A 4(5) . . . . ? C6A C5A C13A O1A 28(5) . . . . ? C8A C9A C10A C11A 0(4) . . . . ? C11A C12A C7A C4A -179(3) . . . . ? C11A C12A C7A C8A 0(4) . . . . ? C9A C8A C7A C12A 0(2) . . . . ? C9A C8A C7A C4A 179(3) . . . . ? C14A O2A C8A C9A 7(5) . . . . ? C14A O2A C8A C7A -174(3) . . . . ? C2A C1A C6A C5A -4(6) . . . . ? C15A O3A C12A C11A 0(5) . . . . ? C15A O3A C12A C7A 180(4) . . . . ? C7A C12A C11A C10A 0(5) . . . . ? C7A C4A C3A C2A -174(3) . . . . ? C7A C8A C9A C10A 0(2) . . . . ? C13A C5A C4A C7A -6(5) . . . . ? C13A C5A C4A C3A -174(3) . . . . ? C13A C5A C6A C1A 179(4) . . . . ? C473 N325 C477 C476 -18(9) . . . . ? C474 C375 C476 C477 -1(9) . . . . ? C476 C375 C474 C473 2(8) . . . . ? C477 N325 C473 C474 19(9) . . . . ? C350 N318 C354 C353 -3(4) . . . . ? C351 C352 C344 N314 -18(4) . . . . ? C351 C352 C344 N316 167(3) . . . . ? C351 C352 C353 C354 -3(4) . . . . ? C430 C431 C427 C325 172(11) . . . . ? C430 C431 C427 C428 -24(13) . . . . ? C429 C428 C427 C325 -164(10) . . . . ? C429 C428 C427 C431 32(14) . . . . ? C431 C430 N411 Zn33 177(8) . . . . ? C431 C430 N411 C429 4(16) . . . . ? C428 C429 N411 Zn33 -167(10) . . . . ? C428 C429 N411 C430 7(18) . . . . ? N411 C430 C431 C427 5(15) . . . . ? N411 C429 C428 C427 -26(17) . . . . ? C3A C4A C7A C12A 101(4) . . . . ? C3A C4A C7A C8A -78(4) . . . . ? 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 1.0003 -0.0010 2.0019 0.0321 -0.0726 -0.0147 -1.0003 0.0010 -2.0019 -0.0321 0.0726 0.0147 0.0014 -0.9992 0.0016 0.0043 -0.0192 0.1010 -0.9988 -0.9981 -2.0003 -0.0278 0.0534 0.1157 -0.0014 0.9992 -0.0016 -0.0043 0.0192 -0.1010 0.9988 0.9981 2.0003 0.0278 -0.0534 -0.1157 -0.9999 -0.0002 1.0002 0.0363 -0.0146 -0.0043 0.9999 0.0002 -1.0002 -0.0363 0.0146 0.0043 0.9986 0.9989 -0.0011 -0.0178 0.0048 -0.1030 -1.0000 0.0002 -0.0005 0.0135 0.0145 0.0021 1.0000 -0.0002 0.0005 -0.0135 -0.0145 -0.0021 -2.0016 1.0000 -1.0033 -0.0001 0.0773 -0.0905 2.0016 -1.0000 1.0033 0.0001 -0.0773 0.0905 -1.9987 -0.9983 -1.0001 0.0085 0.0388 0.1114 -1.9999 0.0000 0.9997 0.0498 -0.0001 -0.0022 1.9999 -0.0000 -0.9997 -0.0498 0.0001 0.0022 -1.9986 -0.9987 0.0006 0.0313 0.0097 0.1051 -2.0015 0.9996 -0.0026 0.0227 0.0482 -0.0968