#------------------------------------------------------------------------------ #$Date: 2024-06-13 05:30:55 +0300 (Thu, 13 Jun 2024) $ #$Revision: 292346 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571872.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_1571872 loop_ _publ_author_name 'Carroll, Robert C.' 'Coles, Simon J.' _publ_section_title ; Statistical optimization of guest uptake in crystalline sponges: grading structural outcomes. ; _journal_coeditor_code LT5068 _journal_issue 4 _journal_name_full IUCrJ _journal_paper_doi 10.1107/S2052252524004871 _journal_volume 11 _journal_year 2024 _chemical_formula_moiety 'C72 H48 I12 N24 Zn6, 0.914(C15 H16 O3), 0.867(C6 H12)' _chemical_formula_sum 'C90.9 H73.02 I12 N24 O2.74 Zn6' _chemical_formula_weight 3460.47 _chemical_name_systematic ; (2',6'-dimethoxy-[1,1'-biphenyl]-2-yl)methanol (absorbed in crystalline sponge) ; _space_group_crystal_system monoclinic _space_group_IT_number 13 _space_group_name_Hall '-P 2yac' _space_group_name_H-M_alt 'P 1 2/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2024-01-22 _audit_creation_method ; Olex2 1.5-alpha (compiled 2023.11.24 svn.r209d9fb2 for OlexSys, GUI svn.r6869) ; _cell_angle_alpha 90 _cell_angle_beta 101.853(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 31.5490(9) _cell_length_b 15.0248(3) _cell_length_c 34.3298(10) _cell_measurement_reflns_used 17374 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 70.7640 _cell_measurement_theta_min 2.8700 _cell_volume 15925.9(7) _computing_cell_refinement 'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)' _computing_data_collection 'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)' _computing_data_reduction 'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)' _computing_molecular_graphics 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-alpha (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2016/6 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100(2) _diffrn_detector 'hybrid pixel array detector' _diffrn_detector_area_resol_mean 10 _diffrn_detector_dtime 0.000 _diffrn_detector_type 'Rigaku, HyPix 6000HE' _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.994 _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 -152.00-126.00 0.50 7.00 -- -103.00-115.00-137.00 52 2 \w -96.00 -71.00 0.50 7.00 -- -103.00 115.00 -47.00 50 3 \w -123.00 -87.00 0.50 7.00 -- -103.00 167.00 97.00 72 4 \w -68.00 -38.00 0.50 7.00 -- -103.00 61.00 -60.00 60 5 \w -66.00 -30.00 0.50 7.00 -- -103.00 61.00 90.00 72 6 \w -174.00 -93.00 0.50 7.00 -- -103.00 -30.00-150.00 162 7 \w -60.00 -32.00 0.50 7.00 -- -103.00 61.00 -90.00 56 8 \w -103.00 -32.00 0.50 7.00 -- -103.00 77.00 -60.00 142 9 \w -62.00 -30.00 0.50 7.00 -- -103.00 61.00 60.00 64 10 \w -69.00 -44.00 0.50 7.00 -- -103.00 61.00 150.00 50 11 \w -68.00 -37.00 0.50 7.00 -- -103.00 61.00 120.00 62 12 \w 79.00 104.00 0.50 7.00 -- 101.75 167.00 97.00 50 13 \w 80.00 135.00 0.50 7.00 -- 101.75-167.00 77.00 110 14 \w 89.00 126.00 0.50 7.00 -- 101.75 115.00 -47.00 74 15 \w 34.00 107.00 0.50 7.00 -- 101.75-115.00-137.00 146 16 \w 99.00 171.00 0.50 7.00 -- 101.75 15.00 60.00 144 17 \w 47.00 73.00 0.50 7.00 -- 101.75 -61.00 -90.00 52 18 \w 72.00 106.00 0.50 7.00 -- 101.75 -94.00-120.00 68 19 \w 80.00 174.00 0.50 7.00 -- 101.75 77.00 0.00 188 20 \w 81.00 107.00 0.50 7.00 -- 101.75 -77.00-120.00 52 21 \w 30.00 63.00 0.50 7.00 -- 101.75 -94.00-120.00 66 22 \w -88.00 -61.00 0.50 1.25 -- -46.26-167.00 77.00 54 23 \w 32.00 82.00 0.50 1.25 -- 46.26-115.00-137.00 100 24 \w 68.00 93.00 0.50 1.25 -- 46.26-167.00 77.00 50 25 \w 55.00 89.00 0.50 1.25 -- 46.26 167.00 97.00 68 26 \w -38.00 25.00 0.50 1.25 -- -46.26 37.00 60.00 126 27 \w -24.00 22.00 0.50 1.25 -- -46.26 19.00 -60.00 92 28 \w -17.00 28.00 0.50 1.25 -- -46.26 19.00 -30.00 90 29 \w -22.00 29.00 0.50 1.25 -- -46.26 19.00-120.00 102 30 \w -26.00 26.00 0.50 1.25 -- 46.26 -19.00 -90.00 104 ; _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 0.0385965000 _diffrn_orient_matrix_UB_12 0.0038283000 _diffrn_orient_matrix_UB_13 -0.0211176000 _diffrn_orient_matrix_UB_21 -0.0065523000 _diffrn_orient_matrix_UB_22 0.1011379000 _diffrn_orient_matrix_UB_23 -0.0057806000 _diffrn_orient_matrix_UB_31 0.0309259000 _diffrn_orient_matrix_UB_32 0.0165532000 _diffrn_orient_matrix_UB_33 0.0402776000 _diffrn_radiation_collimation 0.3 _diffrn_radiation_monochromator 'Varimax focusing mirrors' _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0611 _diffrn_reflns_av_unetI/netI 0.0408 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 38 _diffrn_reflns_limit_h_min -38 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 122860 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.250 _diffrn_reflns_theta_min 1.733 _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 19.574 _exptl_absorpt_correction_T_max 0.433 _exptl_absorpt_correction_T_min 0.060 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'light yellow' _exptl_crystal_colour_modifier light _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.443 _exptl_crystal_description block _exptl_crystal_F_000 6497 _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.06 _refine_diff_density_max 1.316 _refine_diff_density_min -1.694 _refine_diff_density_rms 0.230 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.061 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1608 _refine_ls_number_reflns 28986 _refine_ls_number_restraints 739 _refine_ls_restrained_S_all 1.051 _refine_ls_R_factor_all 0.1487 _refine_ls_R_factor_gt 0.1239 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1243P)^2^+318.4253P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3246 _refine_ls_wR_factor_ref 0.3421 _reflns_Friedel_coverage 0.000 _reflns_number_gt 20769 _reflns_number_total 28986 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file lt5068.cif _cod_data_source_block 50_10_24c _cod_original_formula_sum 'C90.90 H73.02 I12 N24 O2.74 Zn6' _cod_database_code 1571872 _shelx_shelxl_version_number 2016/6 _chemical_oxdiff_formula '(Zn3 I6 N12 H24 C36) (C15 H16 O3)2 (C6 H12)3' _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 0.386 _shelx_estimated_absorpt_t_min 0.119 _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 O1B-C13B = O2B-C14B = O3B-C15B 1.43 with sigma of 0.02 C5A-C13A 1.51 with sigma of 0.02 C4B-C7B 1.5 with sigma of 0.02 C5B-C13B 1.51 with sigma of 0.02 O3B-C12B = O2B-C8B 1.37 with sigma of 0.02 C810-C811 = C810-C809 = C811-C812 = C812-C807 = C807-C808 = C808-C809 1.54 with sigma of 0.02 C816-C815 = C816-C817 = C815-C814 = C814-C813 = C813-C818 = C818-C817 1.54 with sigma of 0.02 C802-C803 = C802-C801 = C803-C804 = C804-C805 = C805-C806 = C806-C801 1.54 with sigma of 0.02 C8A-C14A 2.4 with sigma of 0.04 C5A-O1A 2.4 with sigma of 0.02 C5B-O1B 2.4 with sigma of 0.04 C12B-C15B 2.4 with sigma of 0.04 C810-C812 = C810-C808 = C811-C807 = C812-C808 = C807-C809 2.54 with sigma of 0.04 C816-C814 = C816-C818 = C815-C813 = C814-C818 = C813-C817 2.54 with sigma of 0.04 C802-C804 = C802-C806 = C803-C805 = C804-C806 = C805-C801 2.54 with sigma of 0.04 O2A-C14A \\sim O3A-C15A with sigma of 0.02 C8A-C7A \\sim C9A-C8A \\sim C9A-C10A \\sim C11A-C10A \\sim C12A-C11A \\sim C7A-C12A with sigma of 0.02 C3B-C7B \\sim C7B-C5B with sigma of 0.04 C7A-C9A \\sim C8A-C10A \\sim C9A-C11A \\sim C10A-C12A \\sim C11A-C7A \\sim C12A-C8A with sigma of 0.02 C8B-C4B \\sim C4B-C12B with sigma of 0.04 C11A-O3A \\sim O3A-C7A with sigma of 0.02 C4B-C13B \\sim C13B-C6B 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 I311-Zn36 \\sim I411-Zn46 with sigma of 0.02 I312-Zn36 \\sim I412-Zn46 with sigma of 0.02 Zn36-N318 \\sim Zn46-N318 with sigma of 0.02 Zn36-N319 \\sim Zn46-N319 with sigma of 0.02 I311-I312 \\sim I411-I412 with sigma of 0.04 I311-N318 \\sim I411-N318 with sigma of 0.04 I311-N319 \\sim I411-N319 with sigma of 0.04 I312-N318 \\sim I412-N318 with sigma of 0.04 I312-N319 \\sim I412-N319 with sigma of 0.04 I410-Zn45 \\sim I310-Zn35 with sigma of 0.02 I409-Zn45 \\sim I309-Zn35 with sigma of 0.02 Zn45-N317 \\sim Zn35-N317 with sigma of 0.02 I410-I409 \\sim I310-I309 with sigma of 0.04 I410-N317 \\sim I310-N317 with sigma of 0.04 I409-N317 \\sim I309-N317 with sigma of 0.04 N306-C414 \\sim N306-C314 with sigma of 0.02 C316-C415 \\sim C316-C315 with sigma of 0.02 C415-C414 \\sim C315-C314 with sigma of 0.02 N306-C415 \\sim N306-C315 with sigma of 0.04 C316-C414 \\sim C316-C314 with sigma of 0.04 N307-Zn32 \\sim N307-Zn42 with sigma of 0.02 N306-Zn32 \\sim N306-Zn42 with sigma of 0.02 Zn32-I303 \\sim Zn42-I403 with sigma of 0.02 Zn32-I304 \\sim Zn42-I404 with sigma of 0.02 N307-I303 \\sim N307-I403 with sigma of 0.04 N307-I304 \\sim N307-I404 with sigma of 0.04 N306-I303 \\sim N306-I403 with sigma of 0.04 N306-I304 \\sim N306-I404 with sigma of 0.04 I303-I304 \\sim I403-I404 with sigma of 0.04 I408-Zn44 \\sim I308-Zn34 with sigma of 0.02 I407-Zn44 \\sim I307-Zn34 with sigma of 0.02 Zn44-N312 \\sim Zn34-N312 with sigma of 0.02 Zn44-N313 \\sim Zn34-N313 with sigma of 0.02 I408-I407 \\sim I308-I307 with sigma of 0.04 I408-N312 \\sim I308-N312 with sigma of 0.04 I408-N313 \\sim I308-N313 with sigma of 0.04 I407-N312 \\sim I307-N312 with sigma of 0.04 I407-N313 \\sim I307-N313 with sigma of 0.04 N324-C472 \\sim N324-C372 with sigma of 0.02 C370-C472 \\sim C370-C372 with sigma of 0.04 C810-C811 \\sim C811-C812 \\sim C812-C807 \\sim C807-C808 \\sim C808-C809 \\sim C809-C810 with sigma of 0.02 C810-C808 \\sim C812-C808 \\sim C811-C809 \\sim C811-C807 \\sim C807-C809 \\sim C810-C812 with sigma of 0.04 C816-C815 \\sim C815-C814 \\sim C814-C813 \\sim C813-C818 \\sim C818-C817 \\sim C817-C816 with sigma of 0.02 C816-C818 \\sim C814-C818 \\sim C815-C817 \\sim C815-C813 \\sim C813-C817 \\sim C816-C814 with sigma of 0.04 C802-C803 \\sim C803-C804 \\sim C804-C805 \\sim C805-C806 \\sim C806-C801 \\sim C801-C802 with sigma of 0.02 C802-C806 \\sim C804-C806 \\sim C803-C801 \\sim C803-C805 \\sim C805-C801 \\sim C802-C804 with sigma of 0.04 3. Restrained planarity C4B, C5B, C6B, C13B with sigma of 0.1 O2B, C8B, C7B, C12B, O3B with sigma of 0.1 4. Uiso/Uaniso restraints and constraints C11A \\sim O2A \\sim C8A \\sim C14A \\sim C7A \\sim C9A \\sim C12A \\sim C4A \\sim C10A \\sim O3A \\sim C5A \\sim C3A \\sim C15A \\sim C6A \\sim C13A \\sim C2A \\sim C1A \\sim O1A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C8B \\sim C4B \\sim C5B \\sim C3B \\sim C7B \\sim C6B \\sim C13B \\sim C2B \\sim C12B \\sim C1B \\sim O1B \\sim C9B \\sim O2B \\sim C11B \\sim O3B \\sim C10B \\sim C14B \\sim C15B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C810 \\sim C811 \\sim C812 \\sim C807 \\sim C808 \\sim C809: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C816 \\sim C815 \\sim C814 \\sim C813 \\sim C818 \\sim C817: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C802 \\sim C803 \\sim C804 \\sim C805 \\sim C806 \\sim C801: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A Uanis(I408) = Uanis(I407) Uanis(C372) = Uanis(C472) = Uanis(C371) Uanis(C415) = Uanis(C314) = Uanis(C414) = Uanis(C315) 5. Rigid body (RIGU) restrains C8B, C4B, C5B, C3B, C7B, C6B, C13B, C2B, C12B, C1B, O1B, C9B, O2B, C11B, O3B, C10B, C14B, C15B with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 I408, Zn44, I407 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C810, C811, C812, C807, C808, C809 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C816, C815, C814, C813, C818, C817 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C802, C803, C804, C805, C806, C801 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others 1*[Sof(I301)+Sof(I302)+Sof(Zn31)]+1*[Sof(I401)+Sof(I402)+Sof(Zn41)]=1 with esd of 0.00001 Sof(I309)=Sof(Zn35)=Sof(I310)=1-FVAR(1) Sof(I410)=Sof(I409)=Sof(Zn45)=FVAR(1) Sof(I301)=Sof(I302)=Sof(Zn31)=FVAR(2) Sof(I401)=Sof(I402)=Sof(Zn41)=FVAR(3) Sof(C314)=Sof(H314)=Sof(C315)=Sof(H315)=1-FVAR(4) Sof(C415)=Sof(H415)=Sof(C414)=Sof(H414)=FVAR(4) Sof(C372)=Sof(H372)=1-FVAR(5) Sof(C472)=Sof(H472)=FVAR(5) Fixed Sof: I311(0.59295) I306(0.59555) I305(0.59555) I408(0.18636) I407(0.18636) I312(0.59295) Zn33(0.59555) Zn36(0.59295) Zn44(0.18636) O2A(0.66358) O3A(0.66358) O1A(0.66358) H1A(0.66358) C12A(0.66358) C7A(0.66358) C4A(0.66358) C5A(0.66358) C6A(0.66358) H6A(0.66358) C1A(0.66358) H1AA(0.66358) C2A(0.66358) H2A(0.66358) C3A(0.66358) H3A(0.66358) C11A(0.66358) H11A(0.66358) C8A(0.66358) C10A(0.66358) H10A(0.66358) C9A(0.66358) H9A(0.66358) C14A(0.66358) H14A(0.66358) H14B(0.66358) H14C(0.66358) C13A(0.66358) H13A(0.66358) H13B(0.66358) C15A(0.66358) H15A(0.66358) H15B(0.66358) H15C(0.66358) Zn43(0.40446) I406(0.40446) I405(0.40446) I411(0.40706) Zn46(0.40706) I412(0.40706) Zn32(0.55) I303(0.55) I304(0.55) Zn42(0.45) I404(0.45) I403(0.45) Zn34(0.76809) I307(0.76809) I308(0.76809) C810(0.28553) H81A(0.28553) H81B(0.28553) C811(0.28553) H81C(0.28553) H81D(0.28553) C812(0.28553) H81E(0.28553) H81F(0.28553) C807(0.28553) H80A(0.28553) H80B(0.28553) C808(0.28553) H80C(0.28553) H80D(0.28553) C809(0.28553) H80E(0.28553) H80F(0.28553) C4B(0.25) C5B(0.25) C6B(0.25) H6B(0.25) C1B(0.25) H1B(0.25) C2B(0.25) H2B(0.25) C3B(0.25) H3B(0.25) C7B(0.25) C8B(0.25) C9B(0.25) H9B(0.25) C10B(0.25) H10B(0.25) C11B(0.25) H11B(0.25) C12B(0.25) O3B(0.25) O2B(0.25) C816(0.26142) H81G(0.26142) H81H(0.26142) C815(0.26142) H81I(0.26142) H81J(0.26142) C814(0.26142) H81K(0.26142) H81L(0.26142) C813(0.26142) H81M(0.26142) H81N(0.26142) C818(0.26142) H81O(0.26142) H81P(0.26142) C817(0.26142) H81Q(0.26142) H81R(0.26142) I1(0.04554) I7(0.04554) Zn12(0.04554) C14B(0.25) H14D(0.25) H14E(0.25) H14F(0.25) C15B(0.25) H15D(0.25) H15E(0.25) H15F(0.25) C802(0.32004) H80G(0.32004) H80H(0.32004) C803(0.32004) H80I(0.32004) H80J(0.32004) C804(0.32004) H80K(0.32004) H80L(0.32004) C805(0.32004) H80M(0.32004) H80N(0.32004) C806(0.32004) H80O(0.32004) H80P(0.32004) C801(0.32004) H80Q(0.32004) H80R(0.32004) O1B(0.25) H1BA(0.25) C13B(0.25) H13C(0.25) H13D(0.25) Fixed Uiso: C810(0.08) C811(0.08) C812(0.08) C807(0.08) C808(0.08) C809(0.08) I1(0.08) I7(0.08) Zn12(0.08) 7.a Secondary CH2 refined with riding coordinates: C13A(H13A,H13B), C810(H81A,H81B), C811(H81C,H81D), C812(H81E,H81F), C807(H80A, H80B), C808(H80C,H80D), C809(H80E,H80F), C816(H81G,H81H), C815(H81I,H81J), C814(H81K,H81L), C813(H81M,H81N), C818(H81O,H81P), C817(H81Q,H81R), C802(H80G, H80H), C803(H80I,H80J), C804(H80K,H80L), C805(H80M,H80N), C806(H80O,H80P), C801(H80Q,H80R), C13B(H13C,H13D) 7.b Aromatic/amide H refined with riding coordinates: C313(H313), C336(H336), C348(H348), C319(H319), C331(H331), C335(H335), C322(H322), C350(H350), C312(H312), C320(H320), C310(H310), C349(H349), C364(H364), C351(H351), C328(H328), C355(H355), C369(H369), C359(H359), C329(H329), C323(H323), C354(H354), C333(H333), C356(H356), C353(H353), C332(H332), C365(H365), C358(H358), C368(H368), C330(H330), C341(H341), C338(H338), C367(H367), C301(H301), C311(H311), C317(H317), C366(H366), C318(H318), C340(H340), C337(H337), C302(H302), C347(H347), C6A(H6A), C1A(H1AA), C2A(H2A), C3A(H3A), C472(H472), C11A(H11A), C305(H305), C346(H346), C10A(H10A), C304(H304), C9A(H9A), C415(H415), C414(H414), C314(H314), C315(H315), C372(H372), C371(H371), C6B(H6B), C1B(H1B), C2B(H2B), C3B(H3B), C9B(H9B), C10B(H10B), C11B(H11B) 7.c Fitted hexagon refined as free rotating group: C4A(C5A,C6A,C1A,C2A,C3A), C4B(C5B,C6B,C1B,C2B,C3B), C7B(C8B,C9B,C10B,C11B,C12B) 7.d Tetrahedral OH refined with riding coordinates: O1A(H1A), O1B(H1BA) 7.e Idealised Me refined with everything fixed: C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C), C14B(H14D,H14E,H14F), C15B(H15D, H15E,H15F) ; _shelx_res_file ; TITL 2022ncs7346a_rc1_a.res in P2/n 2022ncs7346a_rc1.res created by SHELXL-2016/6 at 15:09:40 on 22-Jan-2024 REM Old TITL 2022NCS7346a_RC1 in P2/m REM SHELXT solution in P2/n REM R1 0.384, Rweak 0.091, Alpha 0.097, Orientation as input REM Formula found by SHELXT: C89 N21 O4 Zn18 CELL 1.54184 31.549 15.0248 34.3298 90 101.853 90 ZERR 4 0.0009 0.0003 0.001 0 0.003 0 LATT 1 SYMM 0.5-X,+Y,0.5-Z SFAC C H I N O Zn UNIT 363.62 292.08 48 96 10.96 24 DFIX 1.43 O1B C13B O2B C14B O3B C15B SADI O2A C14A O3A C15A SADI C8A C7A C9A C8A C9A C10A C11A C10A C12A C11A C7A C12A DANG 2.4 C8A C14A SADI 0.04 C3B C7B C7B C5B SIMU C11A O2A C8A C14A C7A C9A C12A C4A C10A O3A C5A C3A C15A C6A C13A C2A = C1A O1A SADI C7A C9A C8A C10A C9A C11A C10A C12A C11A C7A C12A C8A SADI 0.04 C8B C4B C4B C12B DFIX 1.51 C5A C13A SADI C11A O3A O3A C7A DANG 2.4 0.02 C5A O1A DANG 2.4 C5B O1B SADI 0.04 C4B C13B C13B C6B DFIX 1.5 C4B C7B DFIX 1.51 C5B C13B FLAT C4B C5B C6B C13B DFIX 1.37 O3B C12B O2B C8B FLAT O2B C8B C7B C12B O3B DANG 2.4 C12B C15B SIMU C8B C4B C5B C3B C7B C6B C13B C2B C12B C1B O1B C9B O2B C11B O3B C10B = C14B C15B RIGU C8B C4B C5B C3B C7B C6B C13B C2B C12B C1B O1B C9B O2B C11B O3B C10B = C14B C15B 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 I311 Zn36 I411 Zn46 SADI I312 Zn36 I412 Zn46 SADI Zn36 N318 Zn46 N318 SADI Zn36 N319 Zn46 N319 SADI 0.04 I311 I312 I411 I412 SADI 0.04 I311 N318 I411 N318 SADI 0.04 I311 N319 I411 N319 SADI 0.04 I312 N318 I412 N318 SADI 0.04 I312 N319 I412 N319 SADI I410 Zn45 I310 Zn35 SADI I409 Zn45 I309 Zn35 SADI Zn45 N317 Zn35 N317 SADI 0.04 I410 I409 I310 I309 SADI 0.04 I410 N317 I310 N317 SADI 0.04 I409 N317 I309 N317 RIGU I408 Zn44 I407 EADP I408 I407 SADI N306 C414 N306 C314 SADI C316 C415 C316 C315 SADI C415 C414 C315 C314 SADI 0.04 N306 C415 N306 C315 SADI 0.04 C316 C414 C316 C314 SADI N307 Zn32 N307 Zn42 SADI N306 Zn32 N306 Zn42 SADI Zn32 I303 Zn42 I403 SADI Zn32 I304 Zn42 I404 SADI 0.04 N307 I303 N307 I403 SADI 0.04 N307 I304 N307 I404 SADI 0.04 N306 I303 N306 I403 SADI 0.04 N306 I304 N306 I404 SADI 0.04 I303 I304 I403 I404 SADI I408 Zn44 I308 Zn34 SADI I407 Zn44 I307 Zn34 SADI Zn44 N312 Zn34 N312 SADI Zn44 N313 Zn34 N313 SADI 0.04 I408 I407 I308 I307 SADI 0.04 I408 N312 I308 N312 SADI 0.04 I408 N313 I308 N313 SADI 0.04 I407 N312 I307 N312 SADI 0.04 I407 N313 I307 N313 SADI N324 C472 N324 C372 SADI 0.04 C370 C472 C370 C372 EADP C372 C472 C371 EADP C415 C314 C414 C315 DFIX 1.54 C810 C811 C810 C809 C811 C812 C812 C807 C807 C808 C808 C809 DANG 2.54 C810 C812 C810 C808 C811 C807 C812 C808 C807 C809 SADI C810 C811 C811 C812 C812 C807 C807 C808 C808 C809 C809 C810 SADI 0.04 C810 C808 C812 C808 C811 C809 C811 C807 C807 C809 C810 C812 SIMU C810 C811 C812 C807 C808 C809 RIGU C810 C811 C812 C807 C808 C809 DFIX 1.54 C816 C815 C816 C817 C815 C814 C814 C813 C813 C818 C818 C817 DANG 2.54 C816 C814 C816 C818 C815 C813 C814 C818 C813 C817 SADI C816 C815 C815 C814 C814 C813 C813 C818 C818 C817 C817 C816 SADI 0.04 C816 C818 C814 C818 C815 C817 C815 C813 C813 C817 C816 C814 SIMU C816 C815 C814 C813 C818 C817 RIGU C816 C815 C814 C813 C818 C817 DFIX 1.54 C802 C803 C802 C801 C803 C804 C804 C805 C805 C806 C806 C801 DANG 2.54 C802 C804 C802 C806 C803 C805 C804 C806 C805 C801 SADI C802 C803 C803 C804 C804 C805 C805 C806 C806 C801 C801 C802 SADI 0.04 C802 C806 C804 C806 C803 C801 C803 C805 C805 C801 C802 C804 SIMU C802 C803 C804 C805 C806 C801 RIGU C802 C803 C804 C805 C806 C801 SUMP 1 0.00001 1 3 1 4 L.S. 10 0 0 PLAN 70 SIZE 0.06 0.08 0.19 TEMP -173(2) CONF BIND N313 Zn12 BIND C15B O3B BOND $H list 4 MORE -1 fmap 2 53 acta OMIT -3 1 5 OMIT 2 3 1 OMIT 3 1 3 OMIT 6 0 0 REM REM REM WGHT 0.124300 318.425293 FVAR 0.06462 0.39833 0.67207 0.32792 0.34294 0.20901 PART 1 I311 3 0.584405 0.006792 0.849373 10.59295 0.08565 0.04732 = 0.07823 -0.00521 -0.03118 -0.00895 I306 3 0.884010 -0.383188 0.739555 10.59555 0.04780 0.07652 = 0.12532 0.04827 -0.02105 -0.00215 I301 3 0.704005 -0.019429 0.009510 31.00000 0.09983 0.04846 = 0.09086 0.00998 0.03734 0.01175 I305 3 0.934835 -0.478700 0.633732 10.59555 0.16507 0.04139 = 0.21018 -0.04828 -0.11554 0.02331 I410 3 0.359207 0.889017 0.727999 21.00000 0.06785 0.07365 = 0.12506 -0.02823 0.00237 -0.00204 I302 3 0.801390 -0.097548 0.115264 31.00000 0.08419 0.05179 = 0.11578 -0.01487 0.00538 -0.00595 I408 3 0.776660 0.464955 0.601247 10.18636 0.06092 0.04158 = 0.08321 0.03521 -0.00354 0.01611 I407 3 0.673231 0.467666 0.491789 10.18636 0.06092 0.04158 = 0.08321 0.03521 -0.00354 0.01611 I312 3 0.484403 0.164502 0.895827 10.59295 0.09051 0.12765 = 0.08044 -0.00892 0.02068 -0.03182 I409 3 0.430214 0.996528 0.635076 21.00000 0.09569 0.04036 = 0.09283 -0.00337 -0.02220 0.00525 ZN33 6 0.907605 -0.361676 0.674986 10.59555 0.07954 0.02634 = 0.12147 0.00595 -0.04764 -0.00944 ZN36 6 0.552674 0.151546 0.868411 10.59295 0.07270 0.05914 = 0.05984 0.00676 -0.00047 -0.00872 ZN45 6 0.396738 0.875240 0.671270 21.00000 0.08758 0.04794 = 0.07545 -0.02974 -0.04370 0.00053 ZN44 6 0.705580 0.404082 0.560373 10.18636 0.03384 0.06137 = 0.05764 0.02755 0.00664 0.01313 ZN31 6 0.727059 -0.113617 0.069845 31.00000 0.07612 0.04440 = 0.08388 0.00076 0.02431 0.00847 PART 0 N309 4 0.730062 -0.189645 0.539803 11.00000 0.06313 0.02615 = 0.06159 0.00169 -0.01263 -0.00022 N316 4 0.516856 0.484295 0.721334 11.00000 0.06217 0.03560 = 0.06904 -0.00251 -0.02210 0.00517 N308 4 0.689467 -0.057996 0.522397 11.00000 0.06117 0.03333 = 0.06496 0.00683 -0.01738 0.00784 N310 4 0.749734 -0.058416 0.577237 11.00000 0.06649 0.03197 = 0.05118 0.00411 -0.01841 0.00212 N304 4 0.537564 -0.024602 0.229658 11.00000 0.06908 0.04696 = 0.05437 0.00239 0.00394 -0.00348 N305 4 0.457884 0.257247 0.186995 11.00000 0.05067 0.05662 = 0.06711 -0.00688 -0.01798 -0.00674 N314 4 0.573159 0.400094 0.701463 11.00000 0.07673 0.04538 = 0.06753 -0.00651 -0.01915 -0.00552 N311 4 0.861448 -0.283756 0.639622 11.00000 0.07055 0.02961 = 0.08247 0.00805 -0.03424 -0.01215 N321 4 0.686755 0.435613 1.005068 11.00000 0.08274 0.02730 = 0.07712 0.00472 -0.02165 0.00034 N322 4 0.744381 0.424407 1.061429 11.00000 0.08270 0.04440 = 0.07154 -0.00587 -0.01540 0.00146 N320 4 0.722084 0.296861 1.020661 11.00000 0.08272 0.03323 = 0.07662 0.01050 -0.02573 -0.00711 N312 4 0.710146 0.263533 0.558767 11.00000 0.08348 0.05560 = 0.07639 0.01321 -0.00049 0.00229 N307 4 0.614143 -0.281250 0.423553 11.00000 0.08719 0.04589 = 0.06176 0.01625 -0.03189 -0.01498 N303 4 0.567713 0.023172 0.174957 11.00000 0.06546 0.05776 = 0.07608 0.01049 0.00670 0.01173 N324 4 0.849639 0.193345 1.123904 11.00000 0.08108 0.03699 = 0.08492 0.00735 -0.02405 -0.00716 N306 4 0.567528 -0.265618 0.331454 11.00000 0.07644 0.05893 = 0.05731 -0.01612 -0.01758 0.00408 N313 4 0.661872 0.420723 0.596484 11.00000 0.08422 0.04372 = 0.07337 0.00359 0.00688 0.00579 N302 4 0.594400 -0.107533 0.211103 11.00000 0.09150 0.04684 = 0.07820 0.00896 0.00075 0.01406 N318 4 0.543757 0.233367 0.819903 11.00000 0.09135 0.07406 = 0.05231 0.00449 -0.01457 0.01408 N319 4 0.600801 0.217097 0.907937 11.00000 0.08429 0.04892 = 0.07636 0.01301 -0.01438 0.00254 N315 4 0.547903 0.533528 0.666598 11.00000 0.06086 0.05858 = 0.08076 -0.02308 -0.02634 -0.00358 N323 4 0.719184 0.750798 1.055003 11.00000 0.08104 0.05608 = 0.08760 -0.00201 0.01480 -0.00198 N317 4 0.440994 0.773889 0.679243 11.00000 0.07168 0.05818 = 0.10080 0.00906 -0.01822 0.00565 C352 1 0.543094 0.350284 0.756694 11.00000 0.06166 0.04394 = 0.05539 -0.00366 -0.02438 0.00380 C343 1 0.520626 0.540824 0.691270 11.00000 0.06019 0.04098 = 0.06688 -0.00699 -0.02197 -0.00967 C325 1 0.754414 -0.144844 0.569153 11.00000 0.04594 0.03639 = 0.06083 0.00666 -0.01170 -0.00115 C326 1 0.718160 -0.018006 0.551540 11.00000 0.07504 0.03989 = 0.05015 0.00358 -0.01456 -0.00987 C307 1 0.541577 0.032144 0.200176 11.00000 0.05518 0.04960 = 0.05620 0.01086 -0.01715 0.01127 C321 1 0.668545 -0.191186 0.486423 11.00000 0.06466 0.03437 = 0.05864 0.00483 -0.02407 -0.00444 C344 1 0.543981 0.413400 0.723677 11.00000 0.06023 0.05854 = 0.04989 -0.01019 -0.02235 0.00270 C324 1 0.697906 -0.144564 0.517583 11.00000 0.05995 0.04052 = 0.05555 -0.00363 -0.01792 -0.00543 C309 1 0.514031 0.113322 0.196029 11.00000 0.06931 0.03900 = 0.05512 -0.00083 -0.00827 0.00290 C308 1 0.565987 -0.093115 0.234248 11.00000 0.06579 0.05001 = 0.06120 0.01384 -0.00238 0.01146 C313 1 0.490931 0.135547 0.224279 11.00000 0.07059 0.04253 = 0.07494 0.00569 -0.01267 0.00683 AFIX 43 H313 2 0.494005 0.099752 0.247502 11.00000 -1.20000 AFIX 0 C339 1 0.604030 0.446226 0.646002 11.00000 0.05839 0.05302 = 0.08088 0.00421 -0.00533 -0.00090 C336 1 0.733617 0.217972 0.588044 11.00000 0.08295 0.04343 = 0.05589 0.00282 -0.01937 0.00350 AFIX 43 H336 2 0.748859 0.249505 0.610603 11.00000 -1.20000 AFIX 0 C345 1 0.493534 0.622579 0.688823 11.00000 0.06262 0.04264 = 0.07811 0.01027 -0.02026 0.01003 C334 1 0.713765 0.080256 0.555640 11.00000 0.06867 0.02724 = 0.06333 0.01066 -0.00608 0.00478 C348 1 0.441020 0.718451 0.708065 11.00000 0.08159 0.05086 = 0.08000 -0.00586 -0.02538 0.01264 AFIX 43 H348 2 0.421975 0.729433 0.725666 11.00000 -1.20000 AFIX 0 C319 1 0.649993 -0.317765 0.443839 11.00000 0.07623 0.05958 = 0.06467 0.00431 -0.01641 -0.00247 AFIX 43 H319 2 0.657332 -0.375527 0.436107 11.00000 -1.20000 AFIX 0 C327 1 0.791643 -0.193674 0.593804 11.00000 0.05863 0.03711 = 0.05923 0.00885 -0.01226 0.00066 C331 1 0.818995 -0.150543 0.623811 11.00000 0.08072 0.02932 = 0.07848 -0.00698 -0.01767 -0.00135 AFIX 43 H331 2 0.814393 -0.089884 0.629565 11.00000 -1.20000 AFIX 0 C335 1 0.737172 0.128020 0.587659 11.00000 0.06113 0.03620 = 0.09552 -0.00364 -0.01398 -0.00521 AFIX 43 H335 2 0.755469 0.097934 0.609046 11.00000 -1.20000 AFIX 0 C303 1 0.623374 -0.062934 0.154023 11.00000 0.08420 0.07075 = 0.08150 0.00161 0.01907 0.00898 C316 1 0.566885 -0.152913 0.267030 11.00000 0.08340 0.04972 = 0.05467 0.00595 -0.00036 0.01009 C363 1 0.715673 0.567053 1.043322 11.00000 0.08721 0.03477 = 0.06657 0.00062 -0.00846 -0.00292 C362 1 0.746821 0.336879 1.050644 11.00000 0.07728 0.03710 = 0.07765 0.01294 -0.01819 0.00534 C361 1 0.714876 0.470354 1.035469 11.00000 0.08509 0.02944 = 0.07555 -0.00459 -0.01323 -0.00608 N301 4 0.679669 -0.095469 0.103204 11.00000 0.14284 0.07111 = 0.10273 0.00875 0.05482 0.03251 C360 1 0.692270 0.349517 0.999322 11.00000 0.08735 0.05099 = 0.06804 0.01087 0.00741 0.01220 C322 1 0.631411 -0.151581 0.463815 11.00000 0.07683 0.03743 = 0.09295 -0.00810 -0.04769 -0.00136 AFIX 43 H322 2 0.624878 -0.091504 0.468901 11.00000 -1.20000 AFIX 0 C350 1 0.566668 0.218836 0.791888 11.00000 0.07760 0.05615 = 0.10139 0.02473 -0.03757 -0.00712 AFIX 43 H350 2 0.583985 0.166600 0.794413 11.00000 -1.20000 AFIX 0 C312 1 0.463743 0.206783 0.220490 11.00000 0.07052 0.05769 = 0.06404 -0.00414 -0.01704 -0.00509 AFIX 43 H312 2 0.448960 0.221109 0.241145 11.00000 -1.20000 AFIX 0 C320 1 0.678020 -0.277465 0.475969 11.00000 0.09184 0.05511 = 0.04554 0.00213 -0.02046 0.00092 AFIX 43 H320 2 0.702753 -0.308066 0.490207 11.00000 -1.20000 AFIX 0 C370 1 0.782555 0.285598 1.076556 11.00000 0.08202 0.04132 = 0.07524 0.01081 -0.02078 -0.00057 C310 1 0.509648 0.167219 0.164321 11.00000 0.09340 0.05316 = 0.07963 0.00917 0.01128 0.01548 AFIX 43 H310 2 0.525985 0.155732 0.144501 11.00000 -1.20000 AFIX 0 C349 1 0.468313 0.641188 0.714863 11.00000 0.10339 0.05861 = 0.06741 -0.00606 -0.02901 0.01274 AFIX 43 H349 2 0.468524 0.604041 0.737295 11.00000 -1.20000 AFIX 0 C357 1 0.660799 0.303847 0.966857 11.00000 0.09687 0.04677 = 0.08011 0.01346 -0.02982 -0.00171 PART 1 O2A 5 0.745277 0.030363 0.814559 10.66358 0.13206 0.06281 = 0.05935 0.02399 0.02150 0.05130 PART 0 C306 1 0.593187 -0.048379 0.181193 11.00000 0.09752 0.05756 = 0.06887 0.01087 0.01042 0.01649 C364 1 0.691732 0.626334 1.016714 11.00000 0.11182 0.04585 = 0.08288 -0.00502 -0.01076 -0.01320 AFIX 43 H364 2 0.673611 0.604567 0.993060 11.00000 -1.20000 AFIX 0 C351 1 0.567430 0.273258 0.759413 11.00000 0.07549 0.06957 = 0.06748 0.01242 -0.01025 -0.00034 AFIX 43 H351 2 0.583843 0.258336 0.740035 11.00000 -1.20000 AFIX 0 C328 1 0.800080 -0.280094 0.586594 11.00000 0.07156 0.03242 = 0.10964 -0.02115 -0.03973 0.00072 AFIX 43 H328 2 0.781927 -0.311145 0.565432 11.00000 -1.20000 AFIX 0 C355 1 0.597374 0.305914 0.915908 11.00000 0.10242 0.05072 = 0.10523 0.01765 -0.06244 0.00037 AFIX 43 H355 2 0.573563 0.338153 0.901017 11.00000 -1.20000 AFIX 0 C369 1 0.788419 0.197382 1.069200 11.00000 0.07097 0.05100 = 0.09626 -0.00440 -0.01458 -0.00244 AFIX 43 H369 2 0.770562 0.167391 1.047511 11.00000 -1.20000 AFIX 0 C359 1 0.635278 0.175436 0.929109 11.00000 0.09556 0.04833 = 0.09675 0.00743 -0.02318 -0.00586 AFIX 43 H359 2 0.639676 0.114780 0.923201 11.00000 -1.20000 AFIX 0 C329 1 0.834868 -0.322775 0.609876 11.00000 0.06884 0.05336 = 0.11990 0.01254 -0.02042 0.01175 AFIX 43 H329 2 0.839973 -0.383276 0.604239 11.00000 -1.20000 AFIX 0 C323 1 0.604048 -0.198251 0.434211 11.00000 0.09442 0.04879 = 0.09894 -0.01136 -0.03589 -0.00807 AFIX 43 H323 2 0.577647 -0.171663 0.421069 11.00000 -1.20000 AFIX 0 C354 1 0.517716 0.302407 0.815162 11.00000 0.11152 0.06439 = 0.07630 0.01558 0.00536 0.03586 AFIX 43 H354 2 0.498930 0.311391 0.833176 11.00000 -1.20000 AFIX 0 PART 1 O3A 5 0.608028 0.073153 0.733046 10.66358 0.06868 0.06784 = 0.10011 -0.02317 0.02692 -0.01911 PART 0 C342 1 0.572315 0.460276 0.673072 11.00000 0.07244 0.07207 = 0.05190 0.00468 -0.02916 -0.00715 C333 1 0.688576 0.129657 0.526309 11.00000 0.09965 0.04073 = 0.06340 -0.00585 -0.01845 -0.00897 AFIX 43 H333 2 0.671144 0.100438 0.504139 11.00000 -1.20000 AFIX 0 C356 1 0.627377 0.351741 0.945059 11.00000 0.09784 0.04628 = 0.10925 0.00078 -0.04140 0.00184 AFIX 43 H356 2 0.624480 0.413688 0.949407 11.00000 -1.20000 AFIX 0 C353 1 0.517049 0.364516 0.783356 11.00000 0.10048 0.08816 = 0.07249 0.03255 0.00164 0.02777 AFIX 43 H353 2 0.498656 0.415156 0.780829 11.00000 -1.20000 AFIX 0 C332 1 0.688094 0.220773 0.528406 11.00000 0.11054 0.03962 = 0.07254 0.01159 -0.01816 0.01442 AFIX 43 H332 2 0.671170 0.253487 0.507071 11.00000 -1.20000 AFIX 0 C365 1 0.693919 0.719682 1.024354 11.00000 0.08608 0.04732 = 0.10271 0.02118 0.01226 0.02004 AFIX 43 H365 2 0.676280 0.759114 1.006319 11.00000 -1.20000 AFIX 0 C358 1 0.664018 0.214367 0.958217 11.00000 0.10376 0.03591 = 0.09218 0.00787 -0.02056 0.00516 AFIX 43 H358 2 0.687000 0.180074 0.973198 11.00000 -1.20000 AFIX 0 C368 1 0.822074 0.153216 1.095213 11.00000 0.08388 0.04944 = 0.08727 -0.00310 -0.03785 0.00346 AFIX 43 H368 2 0.825131 0.090921 1.091934 11.00000 -1.20000 AFIX 0 C330 1 0.853887 -0.197776 0.645828 11.00000 0.09107 0.03398 = 0.09395 -0.00587 -0.05001 0.00964 AFIX 43 H330 2 0.873317 -0.167324 0.666312 11.00000 -1.20000 AFIX 0 C341 1 0.666688 0.382485 0.629891 11.00000 0.13569 0.09629 = 0.10784 0.05755 0.05712 0.05040 AFIX 43 H341 2 0.690561 0.343074 0.637090 11.00000 -1.20000 AFIX 0 C338 1 0.598048 0.487385 0.610185 11.00000 0.08920 0.10261 = 0.08853 0.02711 0.01622 0.03957 AFIX 43 H338 2 0.574355 0.526908 0.602176 11.00000 -1.20000 AFIX 0 C367 1 0.740795 0.604111 1.076473 11.00000 0.10546 0.03910 = 0.09857 -0.00619 -0.02989 -0.01507 AFIX 43 H367 2 0.757818 0.566539 1.095841 11.00000 -1.20000 AFIX 0 C301 1 0.645848 -0.039194 0.092917 11.00000 0.13178 0.09554 = 0.07721 0.02183 0.03875 0.02188 AFIX 43 H301 2 0.640961 -0.011220 0.067570 11.00000 -1.20000 AFIX 0 C311 1 0.481201 0.240701 0.159868 11.00000 0.10058 0.06810 = 0.11351 0.04300 0.01820 0.02065 AFIX 43 H311 2 0.478778 0.278435 0.137313 11.00000 -1.20000 AFIX 0 C317 1 0.533701 -0.159969 0.284909 11.00000 0.07175 0.10540 = 0.11616 0.05232 0.01094 0.02143 AFIX 43 H317 2 0.508174 -0.126867 0.274726 11.00000 -1.20000 AFIX 0 C366 1 0.742017 0.695826 1.082521 11.00000 0.12110 0.04593 = 0.07268 -0.00566 -0.02438 -0.00099 AFIX 43 H366 2 0.759086 0.719788 1.106240 11.00000 -1.20000 AFIX 0 PART 1 O1A 5 0.709214 0.240963 0.694157 10.66358 0.08004 0.08125 = 0.10352 0.04181 0.00956 0.02180 AFIX 83 H1A 2 0.716043 0.216564 0.674305 10.66358 -1.50000 AFIX 0 PART 0 C318 1 0.534661 -0.215709 0.319147 11.00000 0.09364 0.08754 = 0.10883 0.03674 0.01304 0.00483 AFIX 43 H318 2 0.511099 -0.215456 0.332496 11.00000 -1.20000 AFIX 0 C340 1 0.639416 0.393703 0.657329 11.00000 0.10416 0.07804 = 0.10911 0.02987 0.02523 0.03700 AFIX 43 H340 2 0.645555 0.365677 0.682671 11.00000 -1.20000 AFIX 0 PART 1 C12A 1 0.639516 0.015197 0.749049 10.66358 0.09878 0.04706 = 0.08059 -0.00363 0.04770 -0.01865 PART 0 C337 1 0.626513 0.471619 0.585432 11.00000 0.09439 0.07225 = 0.09475 0.00724 0.00855 0.00521 AFIX 43 H337 2 0.620909 0.497670 0.559669 11.00000 -1.20000 AFIX 0 C302 1 0.618382 -0.021412 0.118132 11.00000 0.11319 0.09305 = 0.09848 0.04716 0.03655 0.03198 AFIX 43 H302 2 0.595600 0.020382 0.110463 11.00000 -1.20000 AFIX 0 PART 1 C7A 1 0.676156 0.047790 0.774734 10.66358 0.08959 0.03219 = 0.07866 0.00020 0.02592 -0.00060 PART 0 C347 1 0.466768 0.756517 0.655675 11.00000 0.10521 0.08497 = 0.15529 0.07886 0.00339 0.02079 AFIX 43 H347 2 0.466564 0.795929 0.633998 11.00000 -1.20000 AFIX 66 PART 1 C4A 1 0.679884 0.145878 0.784103 10.66358 0.07593 0.02649 = 0.07511 -0.00523 0.01310 -0.00212 C5A 1 0.685988 0.208893 0.756124 10.66358 0.07961 0.03961 = 0.11210 0.00768 -0.00805 0.00080 C6A 1 0.686859 0.298911 0.765596 10.66358 0.05523 0.04651 = 0.14570 0.00118 -0.00660 0.00093 AFIX 43 H6A 2 0.691031 0.341979 0.746473 10.66358 -1.20000 AFIX 65 C1A 1 0.681626 0.325915 0.803047 10.66358 0.04997 0.04773 = 0.09419 -0.02228 -0.03132 0.00931 AFIX 43 H1AA 2 0.682222 0.387439 0.809521 10.66358 -1.20000 AFIX 65 C2A 1 0.675522 0.262901 0.831027 10.66358 0.05291 0.04967 = 0.08783 -0.02277 -0.01405 0.00986 AFIX 43 H2A 2 0.671945 0.281357 0.856623 10.66358 -1.20000 AFIX 65 C3A 1 0.674650 0.172883 0.821555 10.66358 0.05154 0.03723 = 0.08878 -0.01432 -0.00969 0.00766 AFIX 43 H3A 2 0.670478 0.129815 0.840678 10.66358 -1.20000 AFIX 0 C472 1 0.835705 0.269648 1.136293 61.00000 0.10875 0.03679 = 0.12949 0.01691 -0.07709 -0.00298 AFIX 43 H472 2 0.842527 0.284714 1.163746 61.00000 -1.20000 AFIX 0 C11A 1 0.634661 -0.075240 0.742415 10.66358 0.14875 0.04910 = 0.09240 -0.01001 0.05932 -0.02044 AFIX 43 H11A 2 0.608435 -0.098066 0.726995 10.66358 -1.20000 AFIX 0 PART 0 C305 1 0.685079 -0.138857 0.137444 11.00000 0.16114 0.13374 = 0.15015 0.04539 0.09482 0.07016 AFIX 43 H305 2 0.707977 -0.180658 0.144404 11.00000 -1.20000 AFIX 0 PART 1 C8A 1 0.709348 -0.009738 0.790777 10.66358 0.13845 0.04238 = 0.07135 0.01643 0.03896 0.01532 PART 0 C346 1 0.495401 0.683070 0.659633 11.00000 0.12315 0.07815 = 0.13016 0.03052 0.03996 0.03902 AFIX 43 H346 2 0.515292 0.676137 0.642494 11.00000 -1.20000 AFIX 0 PART 1 C10A 1 0.668060 -0.132422 0.758272 10.66358 0.17513 0.05583 = 0.06926 -0.00275 0.06370 -0.01833 AFIX 43 H10A 2 0.665256 -0.194325 0.752700 10.66358 -1.20000 AFIX 0 PART 0 C304 1 0.657498 -0.123257 0.162860 11.00000 0.13207 0.14926 = 0.08113 0.04158 0.02478 0.08224 AFIX 43 H304 2 0.661856 -0.154757 0.187355 11.00000 -1.20000 AFIX 0 PART 1 C9A 1 0.705460 -0.100071 0.782157 10.66358 0.16372 0.06655 = 0.06046 0.00356 0.04647 0.02362 AFIX 43 H9A 2 0.728512 -0.139497 0.792690 10.66358 -1.20000 AFIX 0 C14A 1 0.782399 -0.024176 0.828509 10.66358 0.14056 0.11823 = 0.09905 0.04709 0.05720 0.06650 AFIX 131 H14A 2 0.791515 -0.052138 0.805778 10.66358 -1.50000 H14B 2 0.775104 -0.070411 0.846169 10.66358 -1.50000 H14C 2 0.806037 0.012621 0.843149 10.66358 -1.50000 AFIX 0 C415 1 0.579162 -0.244231 0.265057 51.00000 0.07480 0.09431 = 0.08615 0.04547 0.01210 0.01829 AFIX 43 H415 2 0.583952 -0.269891 0.241039 51.00000 -1.20000 AFIX 0 C13A 1 0.688687 0.178516 0.714513 10.66358 0.11666 0.05917 = 0.11816 0.02955 0.01372 -0.01836 AFIX 23 H13A 2 0.704796 0.121608 0.716377 10.66358 -1.20000 H13B 2 0.659049 0.167473 0.699034 10.66358 -1.20000 AFIX 0 C15A 1 0.569384 0.041215 0.708382 10.66358 0.07465 0.12000 = 0.21543 -0.06700 0.03609 -0.02860 AFIX 131 H15A 2 0.571176 0.048277 0.680387 10.66358 -1.50000 H15B 2 0.544644 0.075176 0.713655 10.66358 -1.50000 H15C 2 0.565617 -0.021886 0.714053 10.66358 -1.50000 AFIX 0 PART 2 ZN43 6 0.913555 -0.345519 0.674808 10.40446 0.03411 0.02095 = 0.09708 0.00319 -0.02575 -0.01539 I406 3 0.880031 -0.398912 0.731960 10.40446 0.14028 0.06497 = 0.15565 0.03984 -0.04754 -0.01083 I405 3 0.938979 -0.458857 0.628134 10.40446 0.06637 0.03065 = 0.16613 -0.02853 -0.02028 0.00258 I411 3 0.582231 0.008551 0.860582 10.40706 0.24048 0.04035 = 0.12021 0.00035 -0.08638 -0.01624 ZN46 6 0.549300 0.159103 0.870078 10.40706 0.14565 0.04935 = 0.09666 0.01837 -0.08471 -0.01868 I412 3 0.483679 0.184359 0.899494 10.40706 0.20067 0.15002 = 0.13038 0.03361 -0.02855 -0.06548 I309 3 0.435522 0.981452 0.620744 -21.00000 0.12125 0.06359 = 0.27196 0.05640 -0.01466 0.00341 ZN35 6 0.396606 0.873799 0.660122 -21.00000 0.07282 0.04450 = 0.09045 -0.00625 -0.04513 0.00422 I310 3 0.366277 0.909427 0.720617 -21.00000 0.15574 0.07183 = 0.09977 -0.02911 -0.05064 0.01174 PART 1 ZN32 6 0.571676 -0.347452 0.380431 10.55000 0.07210 0.05957 = 0.05039 0.00967 -0.02047 -0.01856 I303 3 0.605722 -0.493957 0.366328 10.55000 0.14280 0.04302 = 0.08061 -0.00215 -0.06095 -0.00157 I304 3 0.498806 -0.330691 0.400622 10.55000 0.08393 0.15904 = 0.08816 -0.03553 0.01686 -0.06918 PART 2 I401 3 0.681776 -0.033103 -0.006235 41.00000 0.35489 0.07599 = 0.17732 0.06734 0.16613 0.10452 I402 3 0.786404 -0.071221 0.098024 41.00000 0.23274 0.10358 = 0.46372 -0.12515 0.19200 -0.08785 ZN41 6 0.713321 -0.112327 0.060537 41.00000 0.31914 0.03226 = 0.33961 -0.03583 0.23660 -0.03084 PART 1 C414 1 0.583844 -0.294598 0.300566 51.00000 0.07480 0.09431 = 0.08615 0.04547 0.01210 0.01829 AFIX 43 H414 2 0.598785 -0.349839 0.302562 51.00000 -1.20000 AFIX 0 PART 2 C314 1 0.604637 -0.247898 0.319665 -51.00000 0.07480 0.09431 = 0.08615 0.04547 0.01210 0.01829 AFIX 43 H314 2 0.631098 -0.268942 0.335363 -51.00000 -1.20000 AFIX 0 C315 1 0.605747 -0.198905 0.284628 -51.00000 0.07480 0.09431 = 0.08615 0.04547 0.01210 0.01829 AFIX 43 H315 2 0.630901 -0.196756 0.273469 -51.00000 -1.20000 AFIX 0 ZN42 6 0.570881 -0.346470 0.379578 10.45000 0.19598 0.05130 = 0.07097 0.01387 -0.05140 -0.04410 I404 3 0.499173 -0.343536 0.401216 10.45000 0.26794 0.27966 = 0.07474 0.02454 -0.03864 -0.19641 I403 3 0.606422 -0.485445 0.361446 10.45000 0.39524 0.04153 = 0.16315 -0.01120 -0.16438 0.03997 ZN34 6 0.705722 0.402263 0.561211 10.76809 0.15227 0.02849 = 0.12786 0.01265 0.04656 0.00619 I307 3 0.671383 0.458595 0.492914 10.76809 0.25025 0.08641 = 0.12603 0.06322 0.08854 0.07964 I308 3 0.778448 0.458670 0.596777 10.76809 0.12944 0.05049 = 0.25129 -0.00569 0.05056 -0.02867 C372 1 0.846044 0.281091 1.127347 -61.00000 0.10875 0.03679 = 0.12949 0.01691 -0.07709 -0.00298 AFIX 43 H372 2 0.869070 0.312247 1.143981 -61.00000 -1.20000 AFIX 0 PART 0 C371 1 0.809855 0.330396 1.107611 11.00000 0.10875 0.03679 = 0.12949 0.01691 -0.07709 -0.00298 PART 1 AFIX 43 H371 2 0.811438 0.393388 1.109835 11.00000 -1.20000 AFIX 0 PART 0 C810 1 0.511975 0.422963 0.481654 10.28553 10.08000 AFIX 23 H81A 2 0.500414 0.483886 0.475928 10.28553 -1.20000 H81B 2 0.527432 0.421281 0.509827 10.28553 -1.20000 AFIX 0 C811 1 0.544105 0.403111 0.455070 10.28553 10.08000 AFIX 23 H81C 2 0.570030 0.441001 0.463559 10.28553 -1.20000 H81D 2 0.530717 0.419530 0.427343 10.28553 -1.20000 AFIX 0 C812 1 0.558410 0.305813 0.455867 10.28553 10.08000 AFIX 23 H81E 2 0.579050 0.294129 0.481231 10.28553 -1.20000 H81F 2 0.573863 0.295640 0.433911 10.28553 -1.20000 AFIX 0 C807 1 0.520770 0.239831 0.451758 10.28553 10.08000 AFIX 23 H80A 2 0.504284 0.240603 0.423914 10.28553 -1.20000 H80B 2 0.532589 0.179112 0.457515 10.28553 -1.20000 AFIX 0 C808 1 0.489943 0.260567 0.479559 10.28553 10.08000 AFIX 23 H80C 2 0.504932 0.249079 0.507381 10.28553 -1.20000 H80D 2 0.464643 0.220232 0.473300 10.28553 -1.20000 AFIX 0 C809 1 0.474120 0.357248 0.475873 10.28553 10.08000 AFIX 23 H80E 2 0.455434 0.366439 0.449259 10.28553 -1.20000 H80F 2 0.456489 0.368929 0.496083 10.28553 -1.20000 AFIX 66 PART -1 C4B 1 0.260723 0.241666 0.738461 10.25000 0.17116 0.12788 = 0.10068 -0.00716 -0.04791 -0.01996 C5B 1 0.233111 0.226203 0.764504 10.25000 0.15923 0.12531 = 0.10278 0.00697 -0.05295 -0.00652 C6B 1 0.220877 0.139738 0.771484 10.25000 0.15426 0.12685 = 0.09304 0.00718 -0.05922 -0.00626 AFIX 43 H6B 2 0.202006 0.129170 0.789283 10.25000 -1.20000 AFIX 65 C1B 1 0.236256 0.068736 0.752423 10.25000 0.16072 0.12570 = 0.09817 -0.00147 -0.05797 -0.01525 AFIX 43 H1B 2 0.227894 0.009642 0.757194 10.25000 -1.20000 AFIX 65 C2B 1 0.263868 0.084198 0.726380 10.25000 0.15951 0.12623 = 0.08618 -0.00596 -0.06351 -0.01473 AFIX 43 H2B 2 0.274378 0.035671 0.713352 10.25000 -1.20000 AFIX 65 C3B 1 0.276102 0.170662 0.719399 10.25000 0.15840 0.12882 = 0.09726 -0.00854 -0.05764 -0.01908 AFIX 43 H3B 2 0.294973 0.181230 0.701600 10.25000 -1.20000 AFIX 66 C7B 1 0.272063 0.334237 0.728292 10.25000 0.20284 0.13119 = 0.10215 -0.00439 -0.02944 -0.02286 C8B 1 0.312275 0.368928 0.745924 10.25000 0.20755 0.12794 = 0.11742 -0.00071 -0.03255 -0.02944 C9B 1 0.326051 0.449046 0.732513 10.25000 0.21361 0.12941 = 0.11530 -0.00060 -0.02671 -0.02921 AFIX 43 H9B 2 0.353534 0.472755 0.744564 10.25000 -1.20000 AFIX 65 C10B 1 0.299615 0.494473 0.701470 10.25000 0.21323 0.14551 = 0.10768 0.00465 -0.01955 -0.02721 AFIX 43 H10B 2 0.309030 0.549230 0.692304 10.25000 -1.20000 AFIX 65 C11B 1 0.259403 0.459783 0.683837 10.25000 0.21241 0.15074 = 0.09503 0.00493 -0.01856 -0.02722 AFIX 43 H11B 2 0.241335 0.490831 0.662620 10.25000 -1.20000 AFIX 65 C12B 1 0.245626 0.379666 0.697248 10.25000 0.20878 0.14622 = 0.08905 0.00361 -0.02194 -0.02213 AFIX 0 O3B 5 0.206310 0.345167 0.677977 10.25000 0.21746 0.16100 = 0.05222 0.02278 -0.02300 -0.03292 O2B 5 0.335656 0.320477 0.776795 10.25000 0.21539 0.12547 = 0.12225 0.00338 -0.03600 -0.03036 PART -2 C816 1 0.416992 0.459610 0.808825 10.26142 0.27383 0.17702 = 0.30098 0.00446 0.23322 -0.00723 AFIX 23 H81G 2 0.439679 0.413532 0.816039 10.26142 -1.20000 H81H 2 0.399326 0.460161 0.829555 10.26142 -1.20000 AFIX 0 C815 1 0.388063 0.436818 0.768313 10.26142 0.27386 0.17738 = 0.29655 -0.00214 0.23820 0.00019 AFIX 23 H81I 2 0.406329 0.430188 0.748239 10.26142 -1.20000 H81J 2 0.373419 0.379235 0.770345 10.26142 -1.20000 AFIX 0 C814 1 0.353797 0.509030 0.754519 10.26142 0.27289 0.17972 = 0.28928 0.00277 0.24162 -0.00066 AFIX 23 H81K 2 0.337621 0.494663 0.727373 10.26142 -1.20000 H81L 2 0.332935 0.509631 0.772478 10.26142 -1.20000 AFIX 0 C813 1 0.374379 0.601572 0.754332 10.26142 0.27909 0.17916 = 0.29105 0.00601 0.23017 -0.00205 AFIX 23 H81M 2 0.351218 0.646911 0.747971 10.26142 -1.20000 H81N 2 0.391669 0.603799 0.733330 10.26142 -1.20000 AFIX 0 C818 1 0.403723 0.623689 0.794773 10.26142 0.27801 0.18202 = 0.29201 0.01409 0.22679 -0.00505 AFIX 23 H81O 2 0.385874 0.628731 0.815259 10.26142 -1.20000 H81P 2 0.418060 0.681734 0.793011 10.26142 -1.20000 AFIX 0 C817 1 0.438357 0.551181 0.807159 10.26142 0.27237 0.17805 = 0.29076 0.01013 0.23519 -0.00671 AFIX 23 H81Q 2 0.457666 0.549310 0.787795 10.26142 -1.20000 H81R 2 0.456191 0.565747 0.833627 10.26142 -1.20000 AFIX 0 PART 3 I1 3 0.712365 0.484758 0.522858 10.04554 10.08000 I7 3 0.807527 0.416162 0.625682 10.04554 10.08000 ZN12 6 0.740894 0.391826 0.590166 10.04554 10.08000 PART -1 C14B 1 0.370678 0.364303 0.802726 10.25000 0.23244 0.11235 = 0.16132 0.00205 -0.06552 -0.01975 AFIX 131 H14D 2 0.389524 0.392488 0.786908 10.25000 -1.50000 H14E 2 0.387369 0.320663 0.820869 10.25000 -1.50000 H14F 2 0.359155 0.409808 0.818182 10.25000 -1.50000 AFIX 0 C15B 1 0.181373 0.396588 0.645895 10.25000 0.25661 0.21947 = 0.09169 0.05834 -0.04946 -0.02808 AFIX 131 H15D 2 0.183512 0.369506 0.620400 10.25000 -1.50000 H15E 2 0.192648 0.457520 0.647060 10.25000 -1.50000 H15F 2 0.150986 0.397740 0.648387 10.25000 -1.50000 AFIX 0 PART 2 C802 1 0.598233 -0.268459 0.609561 10.32004 0.23510 0.07838 = 0.07971 -0.03044 0.08004 -0.05175 AFIX 23 H80G 2 0.570370 -0.238304 0.598876 10.32004 -1.20000 H80H 2 0.591757 -0.329624 0.617343 10.32004 -1.20000 AFIX 0 C803 1 0.622188 -0.218176 0.646315 10.32004 0.24612 0.07807 = 0.07901 -0.03561 0.08771 -0.05779 AFIX 23 H80I 2 0.605363 -0.222552 0.667613 10.32004 -1.20000 H80J 2 0.624127 -0.154468 0.639530 10.32004 -1.20000 AFIX 0 C804 1 0.667868 -0.254446 0.661906 10.32004 0.24157 0.09574 = 0.08398 -0.04212 0.07609 -0.06498 AFIX 23 H80K 2 0.665716 -0.313779 0.673892 10.32004 -1.20000 H80L 2 0.683269 -0.214508 0.683096 10.32004 -1.20000 AFIX 0 C805 1 0.694377 -0.262585 0.629281 10.32004 0.22919 0.08965 = 0.08388 -0.04899 0.07028 -0.07028 AFIX 23 H80M 2 0.721917 -0.293678 0.640218 10.32004 -1.20000 H80N 2 0.701530 -0.202273 0.620964 10.32004 -1.20000 AFIX 0 C806 1 0.669925 -0.313670 0.592784 10.32004 0.21606 0.05663 = 0.07535 -0.02986 0.07864 -0.08442 AFIX 23 H80O 2 0.666623 -0.376646 0.600107 10.32004 -1.20000 H80P 2 0.686941 -0.312220 0.571562 10.32004 -1.20000 AFIX 0 C801 1 0.625005 -0.273015 0.576997 10.32004 0.23054 0.07473 = 0.07584 -0.03744 0.07804 -0.06072 AFIX 23 H80Q 2 0.628432 -0.212305 0.566867 10.32004 -1.20000 H80R 2 0.609373 -0.309420 0.554550 10.32004 -1.20000 AFIX 0 PART -1 O1B 5 0.250583 0.350746 0.809624 10.25000 0.21247 0.17621 = 0.11883 -0.03318 -0.01885 -0.03567 AFIX 83 H1BA 2 0.249204 0.345213 0.833680 10.25000 -1.50000 AFIX 0 C13B 1 0.216183 0.302497 0.785573 10.25000 0.16807 0.12805 = 0.12258 0.00905 -0.03615 -0.00340 AFIX 23 H13C 2 0.199051 0.343018 0.765615 10.25000 -1.20000 H13D 2 0.196792 0.279026 0.802455 10.25000 -1.20000 AFIX 0 HKLF 4 REM 2022ncs7346a_rc1_a.res in P2/n REM R1 = 0.1239 for 20769 Fo > 4sig(Fo) and 0.1487 for all 28986 data REM 1608 parameters refined using 739 restraints END WGHT 0.1246 317.8511 REM Highest difference peak 1.316, deepest hole -1.694, 1-sigma level 0.230 Q1 1 0.7451 0.5038 0.7397 11.00000 0.05 1.32 Q2 1 0.7466 0.4769 0.5545 11.00000 0.05 1.26 Q3 1 0.2182 -0.1452 0.6499 11.00000 0.05 1.23 Q4 1 0.5822 0.7871 0.9615 11.00000 0.05 1.23 Q5 1 0.7500 -0.3308 0.7500 10.50000 0.05 1.06 Q6 1 0.6137 0.1570 0.6028 11.00000 0.05 1.04 Q7 1 0.5975 0.1238 0.5990 11.00000 0.05 1.02 Q8 1 0.7379 -0.3274 0.6962 11.00000 0.05 0.95 Q9 1 0.5562 -0.0584 -0.0313 11.00000 0.05 0.95 Q10 1 0.5860 0.8265 1.0158 11.00000 0.05 0.92 Q11 1 0.7469 -0.4037 0.7442 11.00000 0.05 0.87 Q12 1 0.5663 0.1716 0.0420 11.00000 0.05 0.86 Q13 1 0.6772 0.1724 0.1007 11.00000 0.05 0.85 Q14 1 0.6816 0.2822 1.1206 11.00000 0.05 0.84 Q15 1 0.6592 0.2268 1.0932 11.00000 0.05 0.84 Q16 1 0.6016 0.1773 0.0410 11.00000 0.05 0.83 Q17 1 0.5425 0.0860 0.6012 11.00000 0.05 0.83 Q18 1 0.5768 -0.1196 -0.0390 11.00000 0.05 0.83 Q19 1 0.6370 -0.2519 0.5956 11.00000 0.05 0.83 Q20 1 0.4405 0.1382 0.0569 11.00000 0.05 0.82 Q21 1 0.7399 -0.0241 0.0415 11.00000 0.05 0.81 Q22 1 0.5654 -0.0832 0.0141 11.00000 0.05 0.81 Q23 1 0.7816 0.4027 0.6425 11.00000 0.05 0.80 Q24 1 0.1180 0.5037 0.5796 11.00000 0.05 0.80 Q25 1 0.6015 0.0325 0.5663 11.00000 0.05 0.79 Q26 1 0.6258 0.2158 0.0599 11.00000 0.05 0.79 Q27 1 0.6389 0.4591 0.5053 11.00000 0.05 0.77 Q28 1 0.6193 0.4204 0.4738 11.00000 0.05 0.77 Q29 1 0.4349 0.0118 0.4437 11.00000 0.05 0.76 Q30 1 0.4801 0.1385 0.0412 11.00000 0.05 0.76 Q31 1 0.7818 -0.1000 0.1418 11.00000 0.05 0.76 Q32 1 0.4740 0.1997 0.0424 11.00000 0.05 0.76 Q33 1 0.3980 0.9846 0.6559 11.00000 0.05 0.75 Q34 1 0.5410 0.0507 0.5418 11.00000 0.05 0.75 Q35 1 0.7259 -0.4145 0.6936 11.00000 0.05 0.74 Q36 1 0.4991 0.3459 0.4429 11.00000 0.05 0.74 Q37 1 0.5767 0.2160 0.4620 11.00000 0.05 0.73 Q38 1 0.5645 0.4974 1.0179 11.00000 0.05 0.72 Q39 1 0.4390 0.0379 0.4741 11.00000 0.05 0.72 Q40 1 0.6282 0.3034 1.0714 11.00000 0.05 0.72 Q41 1 0.6145 0.2962 1.0695 11.00000 0.05 0.71 Q42 1 0.3543 0.7749 0.8593 11.00000 0.05 0.70 Q43 1 0.4646 0.4438 0.9578 11.00000 0.05 0.67 Q44 1 0.5952 -0.1785 0.5644 11.00000 0.05 0.67 Q45 1 0.2129 0.5692 0.6662 11.00000 0.05 0.67 Q46 1 0.5812 -0.1845 0.6253 11.00000 0.05 0.65 Q47 1 0.5410 0.0004 0.8834 11.00000 0.05 0.65 Q48 1 0.5565 0.1161 0.5219 11.00000 0.05 0.64 Q49 1 0.5131 0.3962 0.4642 11.00000 0.05 0.63 Q50 1 0.5241 0.3106 0.4645 11.00000 0.05 0.62 Q51 1 0.6976 -0.0363 -0.0433 11.00000 0.05 0.61 Q52 1 0.4189 0.5555 0.8209 11.00000 0.05 0.61 Q53 1 0.2988 0.6095 0.7175 11.00000 0.05 0.60 Q54 1 0.8374 -0.4037 0.7420 11.00000 0.05 0.60 Q55 1 0.5816 0.0760 0.5409 11.00000 0.05 0.60 Q56 1 0.5375 0.3938 0.4850 11.00000 0.05 0.59 Q57 1 0.3959 0.7247 0.8808 11.00000 0.05 0.59 Q58 1 0.3473 0.6045 0.7569 11.00000 0.05 0.59 Q59 1 0.6536 -0.2857 0.6372 11.00000 0.05 0.59 Q60 1 0.6792 0.5240 0.4572 11.00000 0.05 0.59 Q61 1 0.5281 0.5552 0.9856 11.00000 0.05 0.58 Q62 1 0.5434 0.4056 1.0254 11.00000 0.05 0.58 Q63 1 0.6825 0.4844 0.5387 11.00000 0.05 0.58 Q64 1 0.8984 -0.4478 0.6990 11.00000 0.05 0.58 Q65 1 0.5205 0.3561 0.4746 11.00000 0.05 0.57 Q66 1 0.1364 0.3518 0.6216 11.00000 0.05 0.57 Q67 1 0.5930 -0.2815 0.5389 11.00000 0.05 0.57 Q68 1 0.5198 0.2602 0.0713 11.00000 0.05 0.56 Q69 1 0.3964 0.4762 0.7711 11.00000 0.05 0.56 Q70 1 0.1770 0.4874 0.6359 11.00000 0.05 0.56 ; _shelx_res_checksum 59744 _shelx_hkl_file ; 0 0 2 0.73 0.44 0 0 3 0.07 0.78 0 0 4 1355.25 44.54 0 0 4 1396.59 44.65 0 0 5 0.73 2.18 0 0 5 -0.07 1.34 0 0 6 77.94 3.62 0 0 6 85.56 3.62 0 0 7 1.68 2.23 0 0 7 -0.59 1.87 0 0 8 2199.38 70.76 0 0 8 2141.06 71.32 0 0 9 6.15 2.25 0 0 9 9.01 2.44 0 0 10 226.14 7.89 0 0 11 1.27 2.05 0 0 12 16.94 2.09 0 0 13 0.63 1.77 0 0 13 -0.66 1.66 0 0 14 60.65 2.79 0 0 14 52.32 3.18 0 0 15 0.56 1.74 0 0 15 0.12 1.86 0 0 16 43.92 2.50 0 0 16 40.60 3.11 0 0 17 20.94 2.14 0 0 17 21.94 2.90 0 0 18 177.22 7.69 0 0 19 7.63 3.50 0 0 20 25.34 4.22 0 0 21 0.47 1.24 0 0 21 1.42 1.11 0 0 21 0.70 1.41 0 0 21 0.34 3.41 0 0 22 107.70 3.84 0 0 22 106.27 3.89 0 0 22 110.21 3.78 0 0 22 111.55 6.62 0 0 22 106.18 3.96 0 0 23 5.73 1.25 0 0 23 7.71 1.11 0 0 23 5.50 1.30 0 0 23 8.10 3.87 0 0 23 3.71 1.52 0 0 23 3.19 1.49 0 0 24 43.34 1.96 0 0 24 45.70 1.82 0 0 24 35.36 4.80 0 0 24 37.39 2.09 0 0 24 36.27 2.19 0 0 25 2.18 1.28 0 0 25 3.19 1.11 0 0 25 3.73 4.23 0 0 25 3.41 1.65 0 0 25 1.07 1.59 0 0 26 47.32 2.10 0 0 26 40.07 1.89 0 0 26 40.05 2.29 0 0 26 39.33 2.37 0 0 27 1.92 1.48 0 0 27 2.12 1.24 0 0 27 -0.77 5.54 0 0 27 3.30 1.94 0 0 27 1.61 1.87 0 0 28 4.66 1.49 0 0 28 6.28 1.27 0 0 28 1.44 5.82 0 0 28 2.59 2.02 0 0 29 2.93 1.56 0 0 29 3.87 1.29 0 0 29 3.75 2.12 0 0 30 18.51 1.67 0 0 30 18.47 1.41 0 0 30 15.03 6.70 0 0 30 17.36 2.26 0 0 31 15.37 1.66 0 0 31 19.84 1.40 0 0 31 25.39 1.32 0 0 31 7.06 6.85 0 0 31 9.79 2.23 0 0 32 -0.07 1.40 0 0 32 1.42 1.08 0 0 32 0.78 0.97 0 0 32 1.18 6.42 0 0 32 3.19 2.13 0 0 33 0.46 0.92 0 0 33 -0.55 1.01 0 0 33 -0.18 1.30 0 0 33 -1.35 2.14 0 0 34 5.55 0.90 0 0 34 2.28 0.96 0 0 34 3.87 1.30 0 0 34 4.59 2.06 0 0 35 2.41 1.21 0 0 35 1.85 0.84 0 0 36 1.28 1.15 0 0 37 0.48 1.07 0 0 38 -0.23 0.98 0 0 39 1.36 0.88 0 0 40 0.91 0.78 0 -1 0 6.84 0.37 0 -1 1 108.37 3.55 0 1 2 41.91 1.66 0 1 3 1116.53 36.30 0 1 4 0.57 1.15 0 -1 5 93.14 3.15 0 1 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5.35 0.90 5 5 1 398.45 13.54 5 -5 1 406.27 13.59 -5 -5 -1 432.80 13.70 5 -5 1 434.42 13.84 5 -5 2 19.61 1.25 5 5 2 20.22 1.22 5 -5 2 18.82 1.73 -5 -5 -2 22.96 1.61 5 -5 3 310.59 10.61 -5 -5 -3 331.98 10.69 -5 -5 -4 179.78 6.20 -5 -5 -5 22.08 1.57 5 -5 6 21.52 1.69 -5 -5 -6 22.80 1.53 5 -5 7 591.77 20.01 -5 -5 -7 617.00 19.86 5 5 8 193.78 7.11 5 -5 8 186.17 6.75 -5 -5 -8 187.35 6.30 5 -5 8 189.37 6.66 5 5 8 178.47 6.61 5 -5 8 179.76 6.48 5 -5 9 198.78 7.14 5 -5 9 201.80 6.93 -5 -5 -9 200.82 6.70 5 5 9 198.51 7.63 5 -5 9 196.35 7.17 5 5 9 188.90 7.09 5 -5 10 16.08 1.67 5 5 10 13.33 3.05 5 -5 10 16.03 1.92 5 5 10 15.93 1.88 5 -5 10 15.35 2.10 5 5 11 323.92 12.04 5 -5 11 347.75 11.80 5 -5 11 356.73 11.97 5 5 11 340.59 11.91 5 5 12 13.07 2.11 5 5 12 12.75 2.31 5 -5 12 14.08 2.14 5 -5 12 14.66 2.09 5 5 13 129.08 5.32 5 -5 13 123.99 5.30 5 -5 13 121.74 4.99 5 -5 14 163.21 6.44 5 5 14 168.55 6.50 5 -5 14 146.22 5.97 5 5 15 19.80 2.77 5 -5 15 21.74 2.79 5 -5 15 16.25 2.27 5 -5 15 19.17 1.55 5 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38.67 6.61 -10 -9 18 40.65 2.06 -10 -9 18 38.89 2.55 10 9 -17 15.76 5.78 10 -9 -17 18.92 5.59 -10 -9 17 24.83 2.32 -10 -9 17 22.02 1.76 10 9 -16 14.43 5.49 10 -9 -16 7.38 5.21 10 -9 -16 9.08 2.64 -10 -9 16 7.59 2.16 -10 -9 16 13.04 1.61 10 9 -15 24.88 5.65 10 -9 -15 24.82 5.38 10 -9 -15 29.36 2.93 -10 -9 15 28.90 2.45 -10 -9 15 32.37 1.91 10 -9 -14 20.60 2.65 10 -9 -14 16.72 4.85 -10 -9 14 20.39 2.24 -10 -9 14 18.51 1.68 10 -9 -13 5.32 2.36 10 -9 -13 4.38 4.46 -10 -9 13 6.01 1.50 10 -9 -12 6.94 2.30 10 -9 -12 7.34 4.32 -10 -9 12 4.93 1.48 10 -9 -11 54.29 3.14 -10 -9 11 49.53 2.77 -10 -9 11 55.14 2.32 10 -9 -10 65.46 3.46 -10 -9 10 74.33 2.75 -10 -9 10 68.24 3.12 10 -9 -9 128.67 5.03 -10 -9 9 125.59 5.75 -10 -9 9 130.33 4.74 -10 -9 9 129.14 4.44 -10 -9 8 27.30 3.04 10 -9 -8 24.40 2.37 10 -9 -8 25.55 4.12 -10 -9 8 28.42 2.10 -10 -9 8 28.40 1.71 -10 -9 7 0.84 2.45 10 -9 -7 -0.38 1.90 10 -9 -7 -0.23 3.50 10 -9 -7 3.02 1.76 -10 -9 7 0.62 1.74 -10 -9 7 4.94 1.39 10 9 -6 8.58 0.99 10 -9 -6 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8.92 1.49 12 -6 -12 1.65 1.91 12 6 -12 0.64 3.70 -12 -6 12 -0.16 1.47 12 6 -11 86.77 5.57 12 -6 -11 100.11 4.00 12 6 -10 7.68 3.61 12 -6 -10 9.36 1.82 12 6 -9 8.33 3.50 12 -6 -9 13.95 1.81 12 6 -8 37.38 4.05 12 -6 -8 39.30 2.31 12 6 -7 48.40 3.39 12 6 -7 48.37 4.36 12 -6 -7 44.92 2.45 12 -6 -6 379.19 14.19 12 6 -6 417.27 14.95 12 -6 -6 417.42 13.64 12 6 -6 412.25 14.13 12 -6 -5 5.94 1.54 12 6 -5 6.86 2.31 12 -6 -5 5.72 2.31 12 -6 -4 46.40 2.27 12 6 -4 44.25 2.89 12 -6 -4 40.49 2.88 12 6 -3 6.70 2.10 12 -6 -3 7.24 2.08 12 -6 -3 6.65 1.48 12 6 -2 44.82 4.36 12 6 -2 38.38 2.64 12 -6 -2 35.90 2.62 12 6 -1 13.94 2.23 12 -6 -1 16.00 2.16 12 -6 0 548.56 19.92 12 -6 0 587.12 19.45 12 -6 1 23.34 1.87 12 6 1 28.48 4.64 12 -6 1 23.75 3.11 12 6 1 25.05 2.63 12 6 2 375.26 14.21 12 -6 2 366.74 12.31 12 6 2 367.31 12.92 12 -6 2 376.66 13.11 12 -6 2 359.74 12.99 12 -6 3 -0.18 1.60 12 6 3 -4.79 4.74 12 -6 3 0.23 2.61 12 6 3 -1.04 2.26 12 -6 3 1.49 2.23 12 -6 4 485.98 16.29 12 6 4 496.52 16.89 12 -6 4 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7.89 3.81 14 7 -3 3.02 0.95 14 -7 -3 2.46 1.75 14 7 -3 -1.82 4.49 14 -7 -3 1.25 2.24 14 7 -2 17.82 1.16 14 -7 -2 22.33 2.46 14 7 -1 6.35 0.98 14 7 -1 7.91 4.86 14 7 0 65.56 2.37 14 -7 0 56.27 4.51 14 -7 0 53.08 3.82 14 7 1 100.92 3.40 14 7 1 98.92 7.20 14 -7 1 89.88 3.97 14 -7 1 92.89 4.84 14 -7 1 95.18 5.37 14 7 2 13.17 1.05 14 -7 2 13.30 1.92 14 7 2 15.22 5.36 14 -7 2 13.52 3.29 14 -7 2 12.38 2.62 14 7 3 16.22 1.10 14 -7 3 9.12 1.95 14 7 3 8.89 5.40 14 -7 3 7.00 2.52 14 -7 3 4.77 3.21 14 7 3 19.70 1.37 14 7 4 0.55 0.96 14 -7 4 1.46 1.86 14 7 4 6.73 5.27 14 -7 4 1.39 2.45 14 -7 4 3.17 3.09 14 7 5 106.96 3.73 14 -7 5 113.20 4.38 14 7 5 112.05 7.72 14 -7 5 103.75 5.12 14 -7 5 111.29 5.55 14 -7 6 25.96 2.21 14 7 6 25.59 5.67 14 -7 6 28.56 3.33 14 -7 7 87.33 3.97 14 7 7 96.61 7.15 14 -7 7 89.14 5.00 14 7 7 98.70 3.52 14 -7 8 84.10 3.75 14 7 8 91.12 6.73 14 -7 8 88.98 4.68 14 -7 8 77.70 5.09 14 7 8 85.24 3.25 14 7 9 26.89 1.39 14 -7 9 23.66 2.31 14 7 9 19.96 4.67 14 -7 9 19.49 3.07 14 -7 9 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-1 -11 -0.03 0.67 37 1 -11 -0.79 0.50 -37 -1 11 1.27 0.79 -37 1 11 -0.60 0.76 37 -1 -10 -0.43 0.69 37 1 -10 -0.14 0.51 -37 -1 10 0.09 0.81 -37 1 10 0.14 0.79 37 -1 -9 -0.58 0.71 37 1 -9 0.22 0.51 -37 1 9 -1.72 0.84 37 -1 -8 1.02 0.75 37 1 -8 0.47 0.48 37 1 -8 0.55 0.52 -37 -1 8 0.01 0.85 -37 1 8 -0.09 0.86 37 -1 -7 2.65 0.78 37 1 -7 1.84 0.49 -37 -1 7 1.75 0.87 -37 1 7 1.55 0.89 37 -1 -6 0.69 0.78 37 1 -6 0.53 0.48 -37 1 6 1.14 0.91 37 -1 -5 1.06 0.78 37 1 -5 0.47 0.47 -37 1 5 1.35 0.92 37 -1 -4 0.99 0.78 37 1 -4 0.55 0.47 37 -1 -3 1.22 0.82 37 1 -3 0.92 0.47 37 -1 -2 -0.31 0.85 37 1 -2 0.28 0.46 37 1 -1 0.49 0.46 37 1 0 0.93 0.46 37 -2 -16 0.68 0.54 37 2 -16 0.87 0.55 37 2 -16 -0.15 0.45 -37 -2 16 -0.78 0.59 -37 2 16 1.10 0.59 -37 -2 16 0.78 0.63 37 -2 -15 0.99 0.57 37 2 -15 -0.15 0.58 37 2 -15 -0.13 0.46 -37 -2 15 1.20 0.61 -37 2 15 1.17 0.62 -37 -2 15 1.13 0.63 37 -2 -14 0.26 0.60 37 2 -14 -1.02 0.60 37 2 -14 -0.77 0.47 -37 -2 14 1.20 0.61 -37 2 14 1.02 0.63 -37 -2 14 0.81 0.66 37 -2 -13 1.72 0.62 37 2 -13 1.33 0.63 37 2 -13 0.80 0.48 -37 -2 13 0.94 0.71 37 -2 -12 0.37 0.65 37 2 -12 0.26 0.64 37 2 -12 0.35 0.48 -37 -2 12 0.69 0.73 37 -2 -11 -0.14 0.66 37 2 -11 -0.30 0.68 37 2 -11 -0.17 0.48 -37 -2 11 -0.25 0.75 37 -2 -10 0.40 0.70 37 2 -10 1.52 0.70 37 2 -10 0.41 0.49 -37 -2 10 -0.20 0.77 37 -2 -9 0.37 0.71 37 2 -9 0.28 0.73 37 2 -9 -0.11 0.46 37 2 -9 1.06 0.49 -37 2 9 -0.45 0.77 37 -2 -8 1.05 0.74 37 2 -8 0.75 0.75 37 2 -8 0.56 0.46 37 -2 -8 0.38 0.48 -37 2 8 0.52 0.80 37 -2 -7 0.24 0.76 37 2 -7 1.05 0.76 37 2 -7 0.19 0.46 37 -2 -7 0.06 0.47 -37 2 7 -0.61 0.83 37 -2 -6 1.67 0.76 37 2 -6 -0.18 0.77 37 2 -6 0.22 0.46 37 -2 -6 0.62 0.47 -37 2 6 2.59 0.86 37 -2 -5 0.98 0.76 37 2 -5 0.36 0.76 37 2 -5 0.23 0.45 37 -2 -5 0.02 0.46 -37 2 5 0.79 0.89 37 -2 -4 0.32 0.77 37 2 -4 0.83 0.79 37 2 -4 0.41 0.45 37 -2 -4 0.06 0.46 37 -2 -3 1.71 0.81 37 2 -3 1.40 0.82 37 2 -3 0.48 0.45 37 -2 -3 0.79 0.46 -37 -2 3 1.91 0.82 37 -2 -2 0.99 0.84 37 2 -2 -0.13 0.84 37 2 -2 0.24 0.44 37 -2 -2 0.74 0.46 -37 -2 2 1.63 0.81 37 2 -1 0.79 0.43 37 -2 -1 -0.21 0.45 -37 -2 1 1.05 0.80 37 -3 -14 0.39 0.59 37 3 -14 0.71 0.61 37 3 -14 0.09 0.43 37 -3 -14 0.82 0.45 -37 -3 14 1.33 0.56 -37 3 14 0.57 0.58 -37 -3 14 0.81 0.62 37 -3 -13 0.14 0.61 37 3 -13 0.18 0.63 37 3 -13 0.28 0.44 37 -3 -13 1.41 0.46 -37 -3 13 1.17 0.57 -37 3 13 0.78 0.59 -37 -3 13 -0.02 0.65 37 -3 -12 -0.17 0.64 37 3 -12 -0.65 0.65 37 3 -12 0.42 0.45 37 -3 -12 -0.02 0.47 -37 -3 12 0.94 0.57 -37 3 12 0.21 0.59 37 3 -11 1.36 0.68 37 -3 -11 0.72 0.66 37 3 -11 0.05 0.45 37 -3 -11 0.80 0.48 37 -3 -10 0.41 0.69 37 3 -10 1.12 0.71 37 3 -10 0.31 0.43 37 -3 -10 0.23 0.48 37 -3 -9 1.50 0.71 37 3 -9 0.79 0.72 37 3 -9 0.36 0.43 37 -3 -9 0.19 0.45 37 -3 -8 0.73 0.70 37 3 -8 -0.01 0.72 37 3 -8 0.53 0.43 37 -3 -8 0.35 0.45 37 -3 -7 -0.72 0.71 37 3 -7 -0.22 0.72 37 3 -7 0.53 0.42 37 -3 -7 -0.10 0.44 37 -3 -6 -0.67 0.72 37 3 -6 0.03 0.73 37 3 -6 -0.25 0.41 37 -3 -6 0.69 0.44 -37 -3 6 0.68 0.74 37 -3 -5 0.22 0.73 37 3 -5 0.09 0.76 37 3 -5 0.27 0.41 37 -3 -5 -0.11 0.43 -37 -3 5 0.79 0.75 -37 3 5 0.22 0.78 37 -3 -4 -0.03 0.77 37 3 -4 0.75 0.78 37 3 -4 0.00 0.41 37 -3 -4 -0.59 0.43 -37 -3 4 0.23 0.74 37 3 -3 0.14 0.41 37 -3 -3 0.19 0.42 -37 -3 3 -0.04 0.73 37 3 -2 0.08 0.40 37 -3 -2 0.57 0.42 -37 -3 2 0.92 0.73 37 -4 -10 0.76 0.64 37 4 -10 0.21 0.65 37 4 -10 0.03 0.38 37 -4 -10 0.26 0.41 -37 -4 10 -0.21 0.51 -37 4 10 -0.46 0.54 37 -4 -9 0.36 0.65 37 4 -9 0.80 0.65 37 4 -9 -0.02 0.38 37 -4 -9 -0.08 0.41 -37 -4 9 0.08 0.66 37 -4 -8 1.77 0.65 37 4 -8 0.91 0.67 37 4 -8 -0.49 0.38 37 -4 -8 0.58 0.41 -37 -4 8 1.43 0.67 37 -4 -7 0.32 0.67 37 4 -7 -0.05 0.69 37 4 -7 -0.05 0.38 37 -4 -7 -0.02 0.40 -37 -4 7 1.41 0.67 37 -4 -6 1.45 0.69 37 4 -6 0.62 0.72 37 4 -6 -0.50 0.38 37 -4 -6 0.02 0.40 -37 -4 6 1.49 0.66 38 0 -9 -0.65 0.67 38 0 -9 0.39 0.41 -38 0 9 -0.38 0.70 38 0 -8 0.08 0.68 38 0 -8 0.35 0.41 -38 0 8 -0.18 0.72 0 0 0 0.00 0.00 TITL 2022NCS7346a_RC1 in P2/m REM P2/m (#10 in standard setting) CELL 1.54184 31.548971 15.024753 34.329796 90.0000 101.8534 90.0000 ZERR 8.00 0.000901 0.000345 0.001015 0.0000 0.0030 0.0000 LATT 1 SYMM -x, y,-z SFAC C H N O Zn I UNIT 672.00 736.00 96.00 48.00 24.00 48.00 REM CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0 TEMP -173 SIZE 0.06 0.08 0.19 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 36213 _olex2_date_sample_data_collection 2023-02-02 _olex2_date_sample_submission 2023-02-02 _olex2_submission_original_sample_id 50_10_24c _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 7.355 _oxdiff_exptl_absorpt_empirical_full_min 0.281 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group I311 I 0.58441(12) 0.0068(3) 0.84937(17) 0.0773(9) Uani 0.5929 1 d D . P A 1 I306 I 0.88401(14) -0.3832(5) 0.7396(2) 0.0888(14) Uani 0.5955 1 d D . P B 1 I301 I 0.70400(10) -0.0194(2) 0.00951(10) 0.0772(7) Uani 0.672(3) 1 d . . P C 1 I305 I 0.9348(2) -0.4787(4) 0.6337(2) 0.161(4) Uani 0.5955 1 d D . P B 1 I410 I 0.3592(3) 0.8890(8) 0.7280(4) 0.091(2) Uani 0.40(3) 1 d D . P D 1 I302 I 0.80139(11) -0.0975(2) 0.11526(10) 0.0861(7) Uani 0.672(3) 1 d . . P C 1 I408 I 0.7767(3) 0.4650(6) 0.6012(3) 0.0645(18) Uani 0.1864 1 d D . P E 1 I407 I 0.6732(3) 0.4677(8) 0.4918(3) 0.0645(18) Uani 0.1864 1 d D . P E 1 I312 I 0.48440(17) 0.1645(6) 0.8958(2) 0.0991(14) Uani 0.5929 1 d D . P A 1 I409 I 0.4302(3) 0.9965(4) 0.63508(19) 0.082(2) Uani 0.40(3) 1 d D . P D 1 Zn33 Zn 0.9076(3) -0.3617(7) 0.6750(3) 0.086(4) Uani 0.5955 1 d D . P B 1 Zn36 Zn 0.5527(2) 0.1515(5) 0.86841(19) 0.066(3) Uani 0.5929 1 d D . P A 1 Zn45 Zn 0.3967(6) 0.8752(10) 0.6713(5) 0.079(4) Uani 0.40(3) 1 d D . P D 1 Zn44 Zn 0.7056(3) 0.4041(9) 0.5604(4) 0.051(7) Uani 0.1864 1 d D . P E 1 Zn31 Zn 0.7271(2) -0.1136(5) 0.06985(19) 0.0670(12) Uani 0.672(3) 1 d . . P C 1 N309 N 0.7301(4) -0.1896(7) 0.5398(4) 0.054(3) Uani 1 1 d . . . . . N316 N 0.5169(4) 0.4843(7) 0.7213(4) 0.061(3) Uani 1 1 d . . . . . N308 N 0.6895(4) -0.0580(7) 0.5224(4) 0.057(3) Uani 1 1 d . . . . . N310 N 0.7497(4) -0.0584(7) 0.5772(3) 0.054(3) Uani 1 1 d . . . . . N304 N 0.5376(4) -0.0246(8) 0.2297(4) 0.058(3) Uani 1 1 d . . . . . N305 N 0.4579(4) 0.2572(9) 0.1870(4) 0.062(3) Uani 1 1 d . . . . . N314 N 0.5732(5) 0.4001(8) 0.7015(4) 0.068(4) Uani 1 1 d . . . . . N311 N 0.8614(4) -0.2838(7) 0.6396(4) 0.068(4) Uani 1 1 d D . . . . N321 N 0.6868(4) 0.4356(7) 1.0051(4) 0.068(4) Uani 1 1 d . . . . . N322 N 0.7444(5) 0.4244(8) 1.0614(4) 0.071(4) Uani 1 1 d . . . . . N320 N 0.7221(4) 0.2969(8) 1.0207(4) 0.070(4) Uani 1 1 d . . . . . N312 N 0.7101(5) 0.2635(9) 0.5588(4) 0.074(4) Uani 1 1 d D . . . . N307 N 0.6141(5) -0.2812(8) 0.4236(4) 0.072(4) Uani 1 1 d D . . . . N303 N 0.5677(4) 0.0232(9) 0.1750(4) 0.068(3) Uani 1 1 d . . . . . N324 N 0.8496(5) 0.1933(8) 1.1239(4) 0.074(4) Uani 1 1 d D . . . . N306 N 0.5675(5) -0.2656(9) 0.3315(4) 0.069(4) Uani 1 1 d D . . . . N313 N 0.6619(5) 0.4207(8) 0.5965(4) 0.068(3) Uani 1 1 d D . . . . N302 N 0.5944(5) -0.1075(9) 0.2111(4) 0.075(4) Uani 1 1 d . . . . . N318 N 0.5438(5) 0.2334(10) 0.8199(4) 0.077(4) Uani 1 1 d D . . . . N319 N 0.6008(5) 0.2171(9) 0.9079(4) 0.074(4) Uani 1 1 d D . . . . N315 N 0.5479(4) 0.5335(9) 0.6666(4) 0.073(4) Uani 1 1 d . . . . . N323 N 0.7192(5) 0.7508(10) 1.0550(5) 0.075(4) Uani 1 1 d . . . . . N317 N 0.4410(5) 0.7739(10) 0.6792(5) 0.082(5) Uani 1 1 d D . . . . C352 C 0.5431(5) 0.3503(9) 0.7567(4) 0.059(4) Uani 1 1 d . . . . . C343 C 0.5206(5) 0.5408(9) 0.6913(5) 0.061(4) Uani 1 1 d . . . . . C325 C 0.7544(4) -0.1448(8) 0.5692(4) 0.051(3) Uani 1 1 d . . . . . C326 C 0.7182(5) -0.0180(9) 0.5515(4) 0.059(4) Uani 1 1 d . . . . . C307 C 0.5416(5) 0.0321(10) 0.2002(4) 0.058(4) Uani 1 1 d . . . . . C321 C 0.6685(5) -0.1912(9) 0.4864(4) 0.058(4) Uani 1 1 d . . . . . C344 C 0.5440(5) 0.4134(10) 0.7237(4) 0.061(4) Uani 1 1 d . . . . . C324 C 0.6979(5) -0.1446(9) 0.5176(4) 0.056(4) Uani 1 1 d . . . . . C309 C 0.5140(5) 0.1133(9) 0.1960(4) 0.057(4) Uani 1 1 d . . . . . C308 C 0.5660(5) -0.0931(10) 0.2342(5) 0.061(4) Uani 1 1 d . . . . . C313 C 0.4909(5) 0.1355(10) 0.2243(5) 0.067(4) Uani 1 1 d . . . . . H313 H 0.494005 0.099752 0.247502 0.080 Uiso 1 1 calc R U . . . C339 C 0.6040(5) 0.4462(11) 0.6460(5) 0.067(4) Uani 1 1 d . . . . . C336 C 0.7336(5) 0.2180(10) 0.5880(5) 0.066(4) Uani 1 1 d . . . . . H336 H 0.748859 0.249505 0.610603 0.079 Uiso 1 1 calc R U . . . C345 C 0.4935(5) 0.6226(10) 0.6888(5) 0.066(4) Uani 1 1 d . . . . . C334 C 0.7138(5) 0.0803(8) 0.5556(4) 0.056(4) Uani 1 1 d . . . . . C348 C 0.4410(6) 0.7185(11) 0.7081(6) 0.077(5) Uani 1 1 d . . . . . H348 H 0.421975 0.729433 0.725666 0.092 Uiso 1 1 calc R U . . . C319 C 0.6500(5) -0.3178(11) 0.4438(5) 0.071(5) Uani 1 1 d . . . . . H319 H 0.657332 -0.375527 0.436107 0.085 Uiso 1 1 calc R U . . . C327 C 0.7916(5) -0.1937(9) 0.5938(4) 0.055(4) Uani 1 1 d . . . . . C331 C 0.8190(5) -0.1505(9) 0.6238(5) 0.068(4) Uani 1 1 d . . . . . H331 H 0.814393 -0.089884 0.629565 0.081 Uiso 1 1 calc R U . . . C335 C 0.7372(5) 0.1280(9) 0.5877(5) 0.069(4) Uani 1 1 d . . . . . H335 H 0.755469 0.097934 0.609046 0.082 Uiso 1 1 calc R U . . . C303 C 0.6234(6) -0.0629(13) 0.1540(6) 0.079(5) Uani 1 1 d . . . . . C316 C 0.5669(6) -0.1529(10) 0.2670(5) 0.065(4) Uani 1 1 d D . . . . C363 C 0.7157(6) 0.5671(9) 1.0433(5) 0.066(4) Uani 1 1 d . . . . . C362 C 0.7468(6) 0.3369(10) 1.0506(5) 0.069(5) Uani 1 1 d . . . . . C361 C 0.7149(6) 0.4704(9) 1.0355(5) 0.068(4) Uani 1 1 d . . . . . N301 N 0.6797(7) -0.0955(12) 0.1032(6) 0.101(6) Uani 1 1 d . . . . . C360 C 0.6923(6) 0.3495(11) 0.9993(5) 0.070(4) Uani 1 1 d . . . . . C322 C 0.6314(5) -0.1516(10) 0.4638(5) 0.078(6) Uani 1 1 d . . . . . H322 H 0.624878 -0.091504 0.468901 0.094 Uiso 1 1 calc R U . . . C350 C 0.5667(6) 0.2188(12) 0.7919(6) 0.086(6) Uani 1 1 d . . . . . H350 H 0.583985 0.166600 0.794413 0.104 Uiso 1 1 calc R U . . . C312 C 0.4637(5) 0.2068(11) 0.2205(5) 0.068(4) Uani 1 1 d . . . . . H312 H 0.448960 0.221109 0.241145 0.082 Uiso 1 1 calc R U . . . C320 C 0.6780(6) -0.2775(10) 0.4760(4) 0.069(5) Uani 1 1 d . . . . . H320 H 0.702753 -0.308066 0.490207 0.083 Uiso 1 1 calc R U . . . C370 C 0.7826(6) 0.2856(10) 1.0766(5) 0.071(5) Uani 1 1 d D . . . . C310 C 0.5096(6) 0.1672(11) 0.1643(6) 0.076(5) Uani 1 1 d . . . . . H310 H 0.525985 0.155732 0.144501 0.092 Uiso 1 1 calc R U . . . C349 C 0.4683(7) 0.6412(12) 0.7149(6) 0.083(6) Uani 1 1 d . . . . . H349 H 0.468524 0.604041 0.737295 0.100 Uiso 1 1 calc R U . . . C357 C 0.6608(6) 0.3038(11) 0.9669(5) 0.081(6) Uani 1 1 d . . . . . O2A O 0.7453(7) 0.0304(12) 0.8146(5) 0.084(6) Uani 0.6636 1 d D U P F 1 C306 C 0.5932(6) -0.0484(12) 0.1812(5) 0.076(5) Uani 1 1 d . . . . . C364 C 0.6917(7) 0.6263(11) 1.0167(6) 0.085(6) Uani 1 1 d . . . . . H364 H 0.673611 0.604567 0.993060 0.101 Uiso 1 1 calc R U . . . C351 C 0.5674(6) 0.2733(12) 0.7594(5) 0.074(5) Uani 1 1 d . . . . . H351 H 0.583843 0.258336 0.740035 0.089 Uiso 1 1 calc R U . . . C328 C 0.8001(5) -0.2801(9) 0.5866(6) 0.080(6) Uani 1 1 d . . . . . H328 H 0.781927 -0.311145 0.565432 0.095 Uiso 1 1 calc R U . . . C355 C 0.5974(7) 0.3059(11) 0.9159(6) 0.098(8) Uani 1 1 d . . . . . H355 H 0.573563 0.338153 0.901017 0.118 Uiso 1 1 calc R U . . . C369 C 0.7884(6) 0.1974(11) 1.0692(6) 0.077(5) Uani 1 1 d . . . . . H369 H 0.770562 0.167391 1.047511 0.093 Uiso 1 1 calc R U . . . C359 C 0.6353(6) 0.1754(12) 0.9291(6) 0.086(6) Uani 1 1 d . . . . . H359 H 0.639676 0.114780 0.923201 0.104 Uiso 1 1 calc R U . . . C329 C 0.8349(6) -0.3228(12) 0.6099(6) 0.086(6) Uani 1 1 d . . . . . H329 H 0.839973 -0.383276 0.604239 0.104 Uiso 1 1 calc R U . . . C323 C 0.6040(7) -0.1983(11) 0.4342(6) 0.089(6) Uani 1 1 d . . . . . H323 H 0.577647 -0.171663 0.421069 0.106 Uiso 1 1 calc R U . . . C354 C 0.5177(7) 0.3024(12) 0.8152(6) 0.086(6) Uani 1 1 d . . . . . H354 H 0.498930 0.311391 0.833176 0.103 Uiso 1 1 calc R U . . . O3A O 0.6080(5) 0.0732(12) 0.7330(6) 0.078(5) Uani 0.6636 1 d D U P F 1 C342 C 0.5723(6) 0.4603(12) 0.6731(5) 0.071(5) Uani 1 1 d . . . . . C333 C 0.6886(6) 0.1297(10) 0.5263(5) 0.073(5) Uani 1 1 d . . . . . H333 H 0.671144 0.100438 0.504139 0.088 Uiso 1 1 calc R U . . . C356 C 0.6274(6) 0.3517(12) 0.9451(6) 0.093(7) Uani 1 1 d . . . . . H356 H 0.624480 0.413688 0.949407 0.112 Uiso 1 1 calc R U . . . C353 C 0.5170(7) 0.3645(14) 0.7834(6) 0.089(6) Uani 1 1 d . . . . . H353 H 0.498656 0.415156 0.780829 0.107 Uiso 1 1 calc R U . . . C332 C 0.6881(6) 0.2208(10) 0.5284(5) 0.080(5) Uani 1 1 d . . . . . H332 H 0.671170 0.253487 0.507071 0.095 Uiso 1 1 calc R U . . . C365 C 0.6939(6) 0.7197(11) 1.0244(6) 0.080(5) Uani 1 1 d . . . . . H365 H 0.676280 0.759114 1.006319 0.096 Uiso 1 1 calc R U . . . C358 C 0.6640(7) 0.2144(10) 0.9582(6) 0.083(6) Uani 1 1 d . . . . . H358 H 0.687000 0.180074 0.973198 0.100 Uiso 1 1 calc R U . . . C368 C 0.8221(6) 0.1532(11) 1.0952(5) 0.081(6) Uani 1 1 d . . . . . H368 H 0.825131 0.090921 1.091934 0.098 Uiso 1 1 calc R U . . . C330 C 0.8539(6) -0.1978(10) 0.6458(5) 0.083(6) Uani 1 1 d . . . . . H330 H 0.873317 -0.167324 0.666312 0.099 Uiso 1 1 calc R U . . . C341 C 0.6667(8) 0.3825(15) 0.6299(7) 0.109(8) Uani 1 1 d . . . . . H341 H 0.690561 0.343074 0.637090 0.130 Uiso 1 1 calc R U . . . C338 C 0.5980(7) 0.4874(15) 0.6102(6) 0.094(6) Uani 1 1 d . . . . . H338 H 0.574355 0.526908 0.602176 0.112 Uiso 1 1 calc R U . . . C367 C 0.7408(7) 0.6041(11) 1.0765(6) 0.088(6) Uani 1 1 d . . . . . H367 H 0.757818 0.566539 1.095841 0.106 Uiso 1 1 calc R U . . . C301 C 0.6458(8) -0.0392(16) 0.0929(6) 0.099(7) Uani 1 1 d . . . . . H301 H 0.640961 -0.011220 0.067570 0.119 Uiso 1 1 calc R U . . . C311 C 0.4812(7) 0.2407(13) 0.1599(7) 0.095(6) Uani 1 1 d . . . . . H311 H 0.478778 0.278435 0.137313 0.114 Uiso 1 1 calc R U . . . C317 C 0.5337(7) -0.1600(15) 0.2849(7) 0.099(7) Uani 1 1 d . . . . . H317 H 0.508174 -0.126867 0.274726 0.119 Uiso 1 1 calc R U . . . C366 C 0.7420(7) 0.6958(11) 1.0825(5) 0.086(6) Uani 1 1 d . . . . . H366 H 0.759086 0.719788 1.106240 0.103 Uiso 1 1 calc R U . . . O1A O 0.7092(6) 0.2410(13) 0.6942(5) 0.090(6) Uani 0.6636 1 d D U P F 1 H1A H 0.716043 0.216564 0.674305 0.134 Uiso 0.6636 1 calc R U P F 1 C318 C 0.5347(7) -0.2157(15) 0.3191(7) 0.098(7) Uani 1 1 d . . . . . H318 H 0.511099 -0.215456 0.332496 0.117 Uiso 1 1 calc R U . . . C340 C 0.6394(7) 0.3937(14) 0.6573(7) 0.097(7) Uani 1 1 d . . . . . H340 H 0.645555 0.365677 0.682671 0.116 Uiso 1 1 calc R U . . . C12A C 0.6395(6) 0.0152(10) 0.7490(6) 0.071(6) Uani 0.6636 1 d D U P F 1 C337 C 0.6265(7) 0.4716(13) 0.5854(7) 0.089(6) Uani 1 1 d . . . . . H337 H 0.620909 0.497670 0.559669 0.106 Uiso 1 1 calc R U . . . C302 C 0.6184(8) -0.0214(15) 0.1181(7) 0.099(7) Uani 1 1 d . . . . . H302 H 0.595600 0.020382 0.110463 0.119 Uiso 1 1 calc R U . . . C7A C 0.6762(6) 0.0478(11) 0.7747(6) 0.066(6) Uani 0.6636 1 d D U P F 1 C347 C 0.4668(8) 0.7565(15) 0.6557(9) 0.118(9) Uani 1 1 d . . . . . H347 H 0.466564 0.795929 0.633998 0.142 Uiso 1 1 calc R U . . . C4A C 0.6799(5) 0.1459(6) 0.7841(4) 0.060(5) Uani 0.6636 1 d G U P F 1 C5A C 0.6860(5) 0.2089(9) 0.7561(4) 0.081(7) Uani 0.6636 1 d DG U P F 1 C6A C 0.6869(5) 0.2989(8) 0.7656(5) 0.086(8) Uani 0.6636 1 d G U P F 1 H6A H 0.691031 0.341979 0.746473 0.104 Uiso 0.6636 1 calc R U P F 1 C1A C 0.6816(5) 0.3259(6) 0.8030(5) 0.071(7) Uani 0.6636 1 d G U P F 1 H1AA H 0.682222 0.387439 0.809521 0.085 Uiso 0.6636 1 calc R U P F 1 C2A C 0.6755(5) 0.2629(9) 0.8310(4) 0.068(6) Uani 0.6636 1 d G U P F 1 H2A H 0.671945 0.281357 0.856623 0.081 Uiso 0.6636 1 calc R U P F 1 C3A C 0.6747(5) 0.1729(8) 0.8216(4) 0.063(6) Uani 0.6636 1 d G U P F 1 H3A H 0.670478 0.129815 0.840678 0.075 Uiso 0.6636 1 calc R U P F 1 C472 C 0.836(6) 0.270(9) 1.136(3) 0.106(8) Uani 0.21(19) 1 d D . P G 1 H472 H 0.842527 0.284714 1.163746 0.127 Uiso 0.21(19) 1 calc R U P G 1 C11A C 0.6347(8) -0.0752(10) 0.7424(8) 0.092(8) Uani 0.6636 1 d D U P F 1 H11A H 0.608435 -0.098066 0.726995 0.110 Uiso 0.6636 1 calc R U P F 1 C305 C 0.6851(10) -0.139(2) 0.1374(9) 0.139(12) Uani 1 1 d . . . . . H305 H 0.707977 -0.180658 0.144404 0.167 Uiso 1 1 calc R U . . . C8A C 0.7093(7) -0.0097(11) 0.7908(7) 0.082(7) Uani 0.6636 1 d D U P F 1 C346 C 0.4954(8) 0.6831(15) 0.6596(8) 0.108(8) Uani 1 1 d . . . . . H346 H 0.515292 0.676137 0.642494 0.130 Uiso 1 1 calc R U . . . C10A C 0.6681(8) -0.1324(12) 0.7583(7) 0.095(8) Uani 0.6636 1 d D U P F 1 H10A H 0.665256 -0.194325 0.752700 0.113 Uiso 0.6636 1 calc R U P F 1 C304 C 0.6575(8) -0.1233(18) 0.1629(7) 0.120(10) Uani 1 1 d . . . . . H304 H 0.661856 -0.154757 0.187355 0.144 Uiso 1 1 calc R U . . . C9A C 0.7055(8) -0.1001(12) 0.7822(7) 0.094(8) Uani 0.6636 1 d D U P F 1 H9A H 0.728512 -0.139497 0.792690 0.112 Uiso 0.6636 1 calc R U P F 1 C14A C 0.7824(10) -0.024(2) 0.8285(10) 0.115(12) Uani 0.6636 1 d D U P F 1 H14A H 0.791515 -0.052138 0.805778 0.172 Uiso 0.6636 1 calc . U P H 1 H14B H 0.775104 -0.070411 0.846169 0.172 Uiso 0.6636 1 calc . U P I 1 H14C H 0.806037 0.012621 0.843149 0.172 Uiso 0.6636 1 calc . U P J 1 C415 C 0.5792(18) -0.244(2) 0.2651(11) 0.086(6) Uani 0.34(2) 1 d D . P K 1 H415 H 0.583952 -0.269891 0.241039 0.103 Uiso 0.34(2) 1 calc R U P K 1 C13A C 0.6887(12) 0.1785(18) 0.7145(7) 0.099(9) Uani 0.6636 1 d D U P F 1 H13A H 0.704796 0.121608 0.716377 0.119 Uiso 0.6636 1 calc R U P F 1 H13B H 0.659049 0.167473 0.699034 0.119 Uiso 0.6636 1 calc R U P F 1 C15A C 0.5694(10) 0.041(3) 0.7084(14) 0.136(15) Uani 0.6636 1 d D U P F 1 H15A H 0.571176 0.048277 0.680387 0.204 Uiso 0.6636 1 calc . U P L 1 H15B H 0.544644 0.075176 0.713655 0.204 Uiso 0.6636 1 calc . U P M 1 H15C H 0.565617 -0.021886 0.714053 0.204 Uiso 0.6636 1 calc . U P N 1 Zn43 Zn 0.9136(4) -0.3455(9) 0.6748(3) 0.056(2) Uani 0.4045 1 d D . P B 2 I406 I 0.8800(3) -0.3989(8) 0.7320(4) 0.131(4) Uani 0.4045 1 d D . P B 2 I405 I 0.9390(2) -0.4589(5) 0.6281(3) 0.0940(18) Uani 0.4045 1 d D . P B 2 I411 I 0.5822(4) 0.0086(5) 0.8606(3) 0.151(5) Uani 0.4071 1 d D . P A 2 Zn46 Zn 0.5493(4) 0.1591(7) 0.8701(3) 0.113(7) Uani 0.4071 1 d D . P A 2 I412 I 0.4837(4) 0.1844(11) 0.8995(4) 0.169(6) Uani 0.4071 1 d D . P A 2 I309 I 0.4355(3) 0.9815(7) 0.6207(7) 0.160(4) Uani 0.60(3) 1 d D . P D 2 Zn35 Zn 0.3966(3) 0.8738(6) 0.6601(5) 0.078(3) Uani 0.60(3) 1 d D . P D 2 I310 I 0.3663(4) 0.9094(7) 0.7206(3) 0.120(3) Uani 0.60(3) 1 d D . P D 2 Zn32 Zn 0.57168(19) -0.3475(5) 0.3804(2) 0.065(4) Uani 0.55 1 d D . P K 1 I303 I 0.60572(16) -0.4940(3) 0.36633(18) 0.1008(14) Uani 0.55 1 d D . P K 1 I304 I 0.49881(14) -0.3307(5) 0.40062(18) 0.1105(19) Uani 0.55 1 d D . P K 1 I401 I 0.6818(5) -0.0331(6) -0.0062(3) 0.187(6) Uani 0.328(3) 1 d . . P C 2 I402 I 0.7864(5) -0.0712(7) 0.0980(6) 0.249(8) Uani 0.328(3) 1 d . . P C 2 Zn41 Zn 0.7133(9) -0.1123(11) 0.0605(9) 0.206(14) Uani 0.328(3) 1 d . . P C 2 C414 C 0.5838(19) -0.295(3) 0.3006(11) 0.086(6) Uani 0.34(2) 1 d D . P K 1 H414 H 0.598785 -0.349839 0.302562 0.103 Uiso 0.34(2) 1 calc R U P K 1 C314 C 0.6046(9) -0.248(2) 0.3197(9) 0.086(6) Uani 0.66(2) 1 d D . P K 2 H314 H 0.631098 -0.268942 0.335363 0.103 Uiso 0.66(2) 1 calc R U P K 2 C315 C 0.6057(9) -0.199(2) 0.2846(9) 0.086(6) Uani 0.66(2) 1 d D . P K 2 H315 H 0.630901 -0.196756 0.273469 0.103 Uiso 0.66(2) 1 calc R U P K 2 Zn42 Zn 0.5709(4) -0.3465(7) 0.3796(3) 0.117(8) Uani 0.45 1 d D . P K 2 I404 I 0.4992(3) -0.3435(9) 0.4012(3) 0.218(7) Uani 0.45 1 d D . P K 2 I403 I 0.6064(4) -0.4854(5) 0.3614(3) 0.232(7) Uani 0.45 1 d D . P K 2 Zn34 Zn 0.7057(2) 0.4023(3) 0.56121(17) 0.100(3) Uani 0.7681 1 d D . P E 2 I307 I 0.67138(17) 0.4586(3) 0.49291(13) 0.1471(18) Uani 0.7681 1 d D . P E 2 I308 I 0.77845(14) 0.4587(2) 0.59678(16) 0.1421(17) Uani 0.7681 1 d D . P E 2 C372 C 0.8460(18) 0.2811(17) 1.1273(18) 0.106(8) Uani 0.79(19) 1 d D . P G 2 H372 H 0.869070 0.312247 1.143981 0.127 Uiso 0.79(19) 1 calc R U P G 2 C371 C 0.8099(7) 0.3304(11) 1.1076(6) 0.106(8) Uani 1 1 d . . . . . H371 H 0.811438 0.393388 1.109835 0.127 Uiso 1 1 calc R U . G 1 C810 C 0.5120(15) 0.423(2) 0.4817(16) 0.080 Uiso 0.2855 1 d D U P . . H81A H 0.500414 0.483886 0.475928 0.096 Uiso 0.2855 1 calc R U P . . H81B H 0.527432 0.421281 0.509827 0.096 Uiso 0.2855 1 calc R U P . . C811 C 0.5441(15) 0.403(2) 0.4551(16) 0.080 Uiso 0.2855 1 d D U P . . H81C H 0.570030 0.441001 0.463559 0.096 Uiso 0.2855 1 calc R U P . . H81D H 0.530717 0.419530 0.427343 0.096 Uiso 0.2855 1 calc R U P . . C812 C 0.5584(12) 0.306(3) 0.4559(17) 0.080 Uiso 0.2855 1 d D U P . . H81E H 0.579050 0.294129 0.481231 0.096 Uiso 0.2855 1 calc R U P . . H81F H 0.573863 0.295640 0.433911 0.096 Uiso 0.2855 1 calc R U P . . C807 C 0.5208(15) 0.240(2) 0.4518(16) 0.080 Uiso 0.2855 1 d D U P . . H80A H 0.504284 0.240603 0.423914 0.096 Uiso 0.2855 1 calc R U P . . H80B H 0.532589 0.179112 0.457515 0.096 Uiso 0.2855 1 calc R U P . . C808 C 0.4899(15) 0.261(2) 0.4796(16) 0.080 Uiso 0.2855 1 d D U P . . H80C H 0.504932 0.249079 0.507381 0.096 Uiso 0.2855 1 calc R U P . . H80D H 0.464643 0.220232 0.473300 0.096 Uiso 0.2855 1 calc R U P . . C809 C 0.4741(12) 0.357(3) 0.4759(17) 0.080 Uiso 0.2855 1 d D U P . . H80E H 0.455434 0.366439 0.449259 0.096 Uiso 0.2855 1 calc R U P . . H80F H 0.456489 0.368929 0.496083 0.096 Uiso 0.2855 1 calc R U P . . C4B C 0.261(2) 0.242(2) 0.7385(18) 0.144(15) Uani 0.25 1 d DG U P O -1 C5B C 0.233(2) 0.226(3) 0.7645(17) 0.141(15) Uani 0.25 1 d DG U P O -1 C6B C 0.221(2) 0.140(3) 0.7715(18) 0.137(17) Uani 0.25 1 d DG U P O -1 H6B H 0.202006 0.129170 0.789283 0.164 Uiso 0.25 1 calc R U P O -1 C1B C 0.236(3) 0.069(3) 0.752(2) 0.140(19) Uani 0.25 1 d G U P O -1 H1B H 0.227894 0.009642 0.757194 0.168 Uiso 0.25 1 calc R U P O -1 C2B C 0.264(3) 0.084(3) 0.7264(19) 0.137(18) Uani 0.25 1 d G U P O -1 H2B H 0.274378 0.035671 0.713352 0.164 Uiso 0.25 1 calc R U P O -1 C3B C 0.276(3) 0.171(3) 0.7194(18) 0.140(17) Uani 0.25 1 d DG U P O -1 H3B H 0.294973 0.181230 0.701600 0.168 Uiso 0.25 1 calc R U P O -1 C7B C 0.2721(17) 0.334(3) 0.7283(14) 0.154(16) Uani 0.25 1 d DG U P O -1 C8B C 0.3123(16) 0.369(3) 0.7459(14) 0.160(18) Uani 0.25 1 d DG U P O -1 C9B C 0.3261(19) 0.449(4) 0.7325(19) 0.16(2) Uani 0.25 1 d G U P O -1 H9B H 0.353534 0.472755 0.744564 0.194 Uiso 0.25 1 calc R U P O -1 C10B C 0.300(3) 0.494(4) 0.701(2) 0.16(2) Uani 0.25 1 d G U P O -1 H10B H 0.309030 0.549230 0.692304 0.196 Uiso 0.25 1 calc R U P O -1 C11B C 0.259(2) 0.460(4) 0.6838(17) 0.16(2) Uani 0.25 1 d G U P O -1 H11B H 0.241335 0.490831 0.662620 0.192 Uiso 0.25 1 calc R U P O -1 C12B C 0.2456(16) 0.380(4) 0.6972(15) 0.156(18) Uani 0.25 1 d DG U P O -1 O3B O 0.2063(19) 0.345(4) 0.6780(15) 0.15(2) Uani 0.25 1 d D U P O -1 O2B O 0.336(3) 0.320(4) 0.7768(18) 0.16(2) Uani 0.25 1 d D U P O -1 C816 C 0.417(3) 0.460(6) 0.809(3) 0.23(4) Uani 0.2614 1 d D U P P -2 H81G H 0.439679 0.413532 0.816039 0.271 Uiso 0.2614 1 calc R U P P -2 H81H H 0.399326 0.460161 0.829555 0.271 Uiso 0.2614 1 calc R U P P -2 C815 C 0.388(3) 0.437(5) 0.768(3) 0.22(4) Uani 0.2614 1 d D U P P -2 H81I H 0.406329 0.430188 0.748239 0.268 Uiso 0.2614 1 calc R U P P -2 H81J H 0.373419 0.379235 0.770345 0.268 Uiso 0.2614 1 calc R U P P -2 C814 C 0.354(3) 0.509(7) 0.755(3) 0.22(4) Uani 0.2614 1 d D U P P -2 H81K H 0.337621 0.494663 0.727373 0.265 Uiso 0.2614 1 calc R U P P -2 H81L H 0.332935 0.509631 0.772478 0.265 Uiso 0.2614 1 calc R U P P -2 C813 C 0.374(3) 0.602(6) 0.754(3) 0.23(4) Uani 0.2614 1 d D U P P -2 H81M H 0.351218 0.646911 0.747971 0.270 Uiso 0.2614 1 calc R U P P -2 H81N H 0.391669 0.603799 0.733330 0.270 Uiso 0.2614 1 calc R U P P -2 C818 C 0.404(3) 0.624(5) 0.795(3) 0.23(4) Uani 0.2614 1 d D U P P -2 H81O H 0.385874 0.628731 0.815259 0.272 Uiso 0.2614 1 calc R U P P -2 H81P H 0.418060 0.681734 0.793011 0.272 Uiso 0.2614 1 calc R U P P -2 C817 C 0.438(3) 0.551(7) 0.807(3) 0.22(4) Uani 0.2614 1 d D U P P -2 H81Q H 0.457666 0.549310 0.787795 0.266 Uiso 0.2614 1 calc R U P P -2 H81R H 0.456191 0.565747 0.833627 0.266 Uiso 0.2614 1 calc R U P P -2 I1 I 0.7124(9) 0.4848(19) 0.5229(9) 0.080 Uiso 0.0455 1 d . U P E 3 I7 I 0.8075(9) 0.416(2) 0.6257(9) 0.080 Uiso 0.0455 1 d . U P E 3 Zn12 Zn 0.741(2) 0.392(4) 0.5902(18) 0.080 Uiso 0.0455 1 d . U P E 3 C14B C 0.371(4) 0.364(8) 0.803(4) 0.18(4) Uani 0.25 1 d D U P O -1 H14D H 0.389524 0.392488 0.786908 0.276 Uiso 0.25 1 calc . U P Q -1 H14E H 0.387369 0.320663 0.820869 0.276 Uiso 0.25 1 calc . U P R -1 H14F H 0.359155 0.409808 0.818182 0.276 Uiso 0.25 1 calc . U P S -1 C15B C 0.181(3) 0.397(9) 0.646(3) 0.20(4) Uani 0.25 1 d D U P O -1 H15D H 0.183512 0.369506 0.620400 0.302 Uiso 0.25 1 calc . U P T -1 H15E H 0.192648 0.457520 0.647060 0.302 Uiso 0.25 1 calc . U P U -1 H15F H 0.150986 0.397740 0.648387 0.302 Uiso 0.25 1 calc . U P V -1 C802 C 0.5982(15) -0.268(4) 0.6096(13) 0.124(16) Uani 0.32 1 d D U P W 2 H80G H 0.570370 -0.238304 0.598876 0.149 Uiso 0.32 1 calc R U P W 2 H80H H 0.591757 -0.329624 0.617343 0.149 Uiso 0.32 1 calc R U P W 2 C803 C 0.6222(18) -0.218(3) 0.6463(13) 0.127(17) Uani 0.32 1 d D U P W 2 H80I H 0.605363 -0.222552 0.667613 0.152 Uiso 0.32 1 calc R U P W 2 H80J H 0.624127 -0.154468 0.639530 0.152 Uiso 0.32 1 calc R U P W 2 C804 C 0.6679(18) -0.254(4) 0.6619(10) 0.134(17) Uani 0.32 1 d D U P W 2 H80K H 0.665716 -0.313779 0.673892 0.161 Uiso 0.32 1 calc R U P W 2 H80L H 0.683269 -0.214508 0.683096 0.161 Uiso 0.32 1 calc R U P W 2 C805 C 0.6944(15) -0.263(4) 0.6293(13) 0.129(17) Uani 0.32 1 d D U P W 2 H80M H 0.721917 -0.293678 0.640218 0.155 Uiso 0.32 1 calc R U P W 2 H80N H 0.701530 -0.202273 0.620964 0.155 Uiso 0.32 1 calc R U P W 2 C806 C 0.6699(16) -0.314(3) 0.5928(12) 0.109(16) Uani 0.32 1 d D U P W 2 H80O H 0.666623 -0.376646 0.600107 0.131 Uiso 0.32 1 calc R U P W 2 H80P H 0.686941 -0.312220 0.571562 0.131 Uiso 0.32 1 calc R U P W 2 C801 C 0.6250(17) -0.273(4) 0.5770(9) 0.120(16) Uani 0.32 1 d D U P W 2 H80Q H 0.628432 -0.212305 0.566867 0.144 Uiso 0.32 1 calc R U P W 2 H80R H 0.609373 -0.309420 0.554550 0.144 Uiso 0.32 1 calc R U P W 2 O1B O 0.251(3) 0.351(5) 0.810(3) 0.18(3) Uani 0.25 1 d D U P O -1 H1BA H 0.249204 0.345213 0.833680 0.265 Uiso 0.25 1 calc R U P O -1 C13B C 0.216(2) 0.302(4) 0.786(2) 0.15(2) Uani 0.25 1 d D U P O -1 H13C H 0.199051 0.343018 0.765615 0.179 Uiso 0.25 1 calc R U P O -1 H13D H 0.196792 0.279026 0.802455 0.179 Uiso 0.25 1 calc R U P O -1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 I311 0.0856(17) 0.0473(15) 0.078(2) -0.0052(12) -0.0312(13) -0.0089(11) I306 0.0478(13) 0.077(3) 0.125(3) 0.048(2) -0.0210(15) -0.0021(14) I301 0.0998(14) 0.0485(10) 0.0909(16) 0.0100(10) 0.0373(11) 0.0117(10) I305 0.165(5) 0.041(3) 0.210(5) -0.048(3) -0.116(4) 0.023(2) I410 0.068(3) 0.074(4) 0.125(5) -0.028(3) 0.002(3) -0.002(2) I302 0.0842(13) 0.0518(13) 0.1158(16) -0.0149(10) 0.0054(12) -0.0060(10) I408 0.061(3) 0.042(3) 0.083(4) 0.035(3) -0.004(3) 0.016(2) I407 0.061(3) 0.042(3) 0.083(4) 0.035(3) -0.004(3) 0.016(2) I312 0.091(2) 0.128(4) 0.080(2) -0.009(2) 0.0207(18) -0.032(2) I409 0.096(3) 0.040(2) 0.093(5) -0.0034(19) -0.022(2) 0.0052(18) Zn33 0.080(6) 0.026(4) 0.121(5) 0.006(3) -0.048(4) -0.009(3) Zn36 0.073(4) 0.059(5) 0.060(4) 0.007(3) 0.000(3) -0.009(3) Zn45 0.088(7) 0.048(5) 0.075(8) -0.030(4) -0.044(5) 0.001(4) Zn44 0.034(6) 0.061(16) 0.058(11) 0.028(9) 0.007(7) 0.013(7) Zn31 0.076(2) 0.044(3) 0.084(3) 0.0008(19) 0.024(2) 0.0085(17) N309 0.063(7) 0.026(5) 0.062(7) 0.002(5) -0.013(6) 0.000(5) N316 0.062(7) 0.036(6) 0.069(8) -0.003(5) -0.022(6) 0.005(5) N308 0.061(7) 0.033(6) 0.065(7) 0.007(5) -0.017(6) 0.008(5) N310 0.066(7) 0.032(5) 0.051(6) 0.004(5) -0.018(5) 0.002(5) N304 0.069(8) 0.047(7) 0.054(7) 0.002(5) 0.004(6) -0.003(6) N305 0.051(7) 0.057(7) 0.067(8) -0.007(6) -0.018(6) -0.007(6) N314 0.077(9) 0.045(7) 0.068(8) -0.007(6) -0.019(7) -0.006(6) N311 0.071(8) 0.030(6) 0.082(9) 0.008(5) -0.034(7) -0.012(5) N321 0.083(9) 0.027(6) 0.077(8) 0.005(5) -0.022(7) 0.000(5) N322 0.083(9) 0.044(7) 0.072(8) -0.006(6) -0.015(7) 0.001(6) N320 0.083(9) 0.033(6) 0.077(9) 0.011(6) -0.026(7) -0.007(6) N312 0.083(9) 0.056(8) 0.076(9) 0.013(7) 0.000(8) 0.002(7) N307 0.087(9) 0.046(7) 0.062(8) 0.016(6) -0.032(7) -0.015(6) N303 0.065(8) 0.058(8) 0.076(9) 0.010(7) 0.007(7) 0.012(6) N324 0.081(9) 0.037(6) 0.085(9) 0.007(6) -0.024(7) -0.007(6) N306 0.076(9) 0.059(8) 0.057(7) -0.016(6) -0.018(7) 0.004(7) N313 0.084(9) 0.044(7) 0.073(9) 0.004(6) 0.007(7) 0.006(6) N302 0.092(10) 0.047(7) 0.078(9) 0.009(6) 0.001(8) 0.014(7) N318 0.091(10) 0.074(10) 0.052(8) 0.004(7) -0.015(7) 0.014(8) N319 0.084(9) 0.049(7) 0.076(9) 0.013(6) -0.014(7) 0.003(7) N315 0.061(8) 0.059(8) 0.081(9) -0.023(7) -0.026(7) -0.004(6) N323 0.081(9) 0.056(8) 0.088(10) -0.002(7) 0.015(8) -0.002(7) N317 0.072(10) 0.058(9) 0.101(12) 0.009(8) -0.018(9) 0.006(7) C352 0.062(8) 0.044(7) 0.055(8) -0.004(6) -0.024(7) 0.004(6) C343 0.060(9) 0.041(7) 0.067(9) -0.007(7) -0.022(8) -0.010(6) C325 0.046(7) 0.036(7) 0.061(8) 0.007(6) -0.012(6) -0.001(5) C326 0.075(9) 0.040(7) 0.050(8) 0.004(6) -0.015(7) -0.010(7) C307 0.055(8) 0.050(8) 0.056(8) 0.011(6) -0.017(7) 0.011(6) C321 0.065(8) 0.034(7) 0.059(8) 0.005(6) -0.024(7) -0.004(6) C344 0.060(9) 0.059(9) 0.050(8) -0.010(7) -0.022(7) 0.003(7) C324 0.060(8) 0.041(7) 0.056(8) -0.004(6) -0.018(7) -0.005(6) C309 0.069(9) 0.039(7) 0.055(8) -0.001(6) -0.008(7) 0.003(6) C308 0.066(9) 0.050(8) 0.061(9) 0.014(7) -0.002(7) 0.011(7) C313 0.071(10) 0.043(8) 0.075(10) 0.006(7) -0.013(8) 0.007(7) C339 0.058(9) 0.053(9) 0.081(11) 0.004(8) -0.005(8) -0.001(7) C336 0.083(10) 0.043(8) 0.056(8) 0.003(6) -0.019(8) 0.003(7) C345 0.063(9) 0.043(8) 0.078(11) 0.010(7) -0.020(8) 0.010(7) C334 0.069(9) 0.027(6) 0.063(8) 0.011(6) -0.006(7) 0.005(6) C348 0.082(11) 0.051(9) 0.080(11) -0.006(8) -0.025(9) 0.013(8) C319 0.076(10) 0.060(9) 0.065(10) 0.004(8) -0.016(8) -0.002(8) C327 0.059(8) 0.037(7) 0.059(8) 0.009(6) -0.012(7) 0.001(6) C331 0.081(10) 0.029(7) 0.078(10) -0.007(7) -0.018(8) -0.001(7) C335 0.061(9) 0.036(7) 0.096(12) -0.004(7) -0.014(8) -0.005(6) C303 0.084(12) 0.071(11) 0.082(12) 0.002(9) 0.019(10) 0.009(9) C316 0.083(11) 0.050(8) 0.055(8) 0.006(7) 0.000(8) 0.010(8) C363 0.087(11) 0.035(7) 0.067(9) 0.001(6) -0.008(8) -0.003(7) C362 0.077(10) 0.037(7) 0.078(10) 0.013(7) -0.018(8) 0.005(7) C361 0.085(11) 0.029(7) 0.076(10) -0.005(6) -0.013(8) -0.006(7) N301 0.143(16) 0.071(10) 0.103(13) 0.009(9) 0.055(12) 0.033(11) C360 0.087(12) 0.051(9) 0.068(10) 0.011(7) 0.007(9) 0.012(8) C322 0.077(10) 0.037(7) 0.093(12) -0.008(7) -0.048(9) -0.001(7) C350 0.078(12) 0.056(10) 0.101(15) 0.025(10) -0.038(11) -0.007(9) C312 0.071(10) 0.058(9) 0.064(9) -0.004(8) -0.017(8) -0.005(8) C320 0.092(11) 0.055(9) 0.046(8) 0.002(7) -0.020(8) 0.001(8) C370 0.082(11) 0.041(8) 0.075(10) 0.011(7) -0.021(9) -0.001(7) C310 0.093(12) 0.053(9) 0.080(11) 0.009(8) 0.011(10) 0.015(9) C349 0.103(14) 0.059(10) 0.067(11) -0.006(8) -0.029(10) 0.013(10) C357 0.097(13) 0.047(9) 0.080(11) 0.013(8) -0.030(10) -0.002(8) O2A 0.132(15) 0.063(10) 0.059(10) 0.024(8) 0.021(10) 0.051(10) C306 0.098(13) 0.058(10) 0.069(10) 0.011(8) 0.010(9) 0.016(9) C364 0.112(15) 0.046(9) 0.083(12) -0.005(8) -0.011(11) -0.013(9) C351 0.075(11) 0.070(11) 0.067(10) 0.012(8) -0.010(8) 0.000(9) C328 0.072(10) 0.032(7) 0.110(13) -0.021(8) -0.040(9) 0.001(7) C355 0.102(14) 0.051(9) 0.105(14) 0.018(9) -0.062(12) 0.000(9) C369 0.071(10) 0.051(9) 0.096(13) -0.004(9) -0.015(9) -0.002(8) C359 0.096(13) 0.048(9) 0.097(13) 0.007(9) -0.023(11) -0.006(9) C329 0.069(10) 0.053(10) 0.120(16) 0.013(10) -0.020(10) 0.012(8) C323 0.094(13) 0.049(9) 0.099(14) -0.011(9) -0.036(11) -0.008(9) C354 0.112(15) 0.064(11) 0.076(12) 0.016(9) 0.005(10) 0.036(11) O3A 0.069(10) 0.068(11) 0.100(13) -0.023(9) 0.027(9) -0.019(8) C342 0.072(10) 0.072(11) 0.052(8) 0.005(8) -0.029(8) -0.007(8) C333 0.100(12) 0.041(8) 0.063(9) -0.006(7) -0.018(9) -0.009(8) C356 0.098(14) 0.046(9) 0.109(15) 0.001(9) -0.041(12) 0.002(9) C353 0.100(14) 0.088(14) 0.072(12) 0.033(10) 0.002(11) 0.028(11) C332 0.111(14) 0.040(8) 0.073(11) 0.012(7) -0.018(10) 0.014(8) C365 0.086(12) 0.047(9) 0.103(14) 0.021(9) 0.012(11) 0.020(9) C358 0.104(14) 0.036(8) 0.092(13) 0.008(8) -0.021(11) 0.005(8) C368 0.084(11) 0.049(9) 0.087(12) -0.003(8) -0.038(10) 0.003(8) C330 0.091(12) 0.034(7) 0.094(12) -0.006(7) -0.050(10) 0.010(7) C341 0.136(19) 0.096(16) 0.108(16) 0.058(13) 0.057(15) 0.050(14) C338 0.089(13) 0.103(16) 0.089(14) 0.027(12) 0.016(11) 0.040(12) C367 0.105(14) 0.039(8) 0.099(14) -0.006(8) -0.030(11) -0.015(9) C301 0.132(19) 0.096(15) 0.077(13) 0.022(11) 0.039(13) 0.022(14) C311 0.101(15) 0.068(12) 0.114(16) 0.043(12) 0.018(13) 0.021(11) C317 0.072(12) 0.105(16) 0.116(17) 0.052(14) 0.011(12) 0.021(11) C366 0.121(16) 0.046(9) 0.073(11) -0.006(8) -0.024(11) -0.001(9) O1A 0.080(12) 0.081(13) 0.104(14) 0.042(11) 0.010(10) 0.022(10) C318 0.094(14) 0.088(14) 0.109(16) 0.037(13) 0.013(12) 0.005(12) C340 0.104(15) 0.078(13) 0.109(16) 0.030(12) 0.025(13) 0.037(12) C12A 0.099(15) 0.047(11) 0.081(14) -0.004(10) 0.048(12) -0.019(11) C337 0.094(14) 0.072(12) 0.095(14) 0.007(11) 0.009(11) 0.005(11) C302 0.113(16) 0.093(15) 0.098(15) 0.047(12) 0.037(13) 0.032(13) C7A 0.090(14) 0.032(10) 0.079(13) 0.000(9) 0.026(12) -0.001(10) C347 0.105(17) 0.085(15) 0.16(2) 0.079(16) 0.003(16) 0.021(13) C4A 0.076(12) 0.026(9) 0.075(13) -0.005(9) 0.013(11) -0.002(9) C5A 0.080(14) 0.040(11) 0.112(17) 0.008(12) -0.008(13) 0.001(10) C6A 0.055(12) 0.047(12) 0.15(2) 0.001(14) -0.007(14) 0.001(10) C1A 0.050(11) 0.048(11) 0.094(16) -0.022(11) -0.031(11) 0.009(9) C2A 0.053(11) 0.050(12) 0.088(15) -0.023(11) -0.014(11) 0.010(9) C3A 0.052(11) 0.037(10) 0.089(14) -0.014(10) -0.010(10) 0.008(8) C472 0.109(12) 0.037(6) 0.129(14) 0.017(7) -0.077(11) -0.003(7) C11A 0.15(2) 0.049(13) 0.092(17) -0.010(12) 0.059(16) -0.020(14) C305 0.16(3) 0.13(2) 0.15(2) 0.05(2) 0.09(2) 0.07(2) C8A 0.138(19) 0.042(11) 0.071(14) 0.016(10) 0.039(14) 0.015(13) C346 0.123(18) 0.078(14) 0.130(19) 0.031(13) 0.040(15) 0.039(13) C10A 0.18(2) 0.056(14) 0.069(15) -0.003(12) 0.064(16) -0.018(16) C304 0.132(19) 0.15(2) 0.081(14) 0.042(14) 0.025(14) 0.082(18) C9A 0.16(2) 0.067(15) 0.060(14) 0.004(12) 0.046(15) 0.024(16) C14A 0.14(3) 0.12(3) 0.10(2) 0.05(2) 0.06(2) 0.07(2) C415 0.075(12) 0.094(15) 0.086(14) 0.045(11) 0.012(9) 0.018(10) C13A 0.12(2) 0.059(15) 0.12(2) 0.030(15) 0.014(18) -0.018(15) C15A 0.07(2) 0.12(3) 0.22(4) -0.07(3) 0.04(2) -0.03(2) Zn43 0.034(3) 0.021(4) 0.097(5) 0.003(3) -0.026(3) -0.015(3) I406 0.140(7) 0.065(3) 0.156(7) 0.040(4) -0.048(4) -0.011(3) I405 0.066(2) 0.031(3) 0.166(5) -0.029(2) -0.020(3) 0.0026(16) I411 0.240(9) 0.040(2) 0.120(7) 0.000(3) -0.086(5) -0.016(3) Zn46 0.146(12) 0.049(6) 0.097(9) 0.018(5) -0.085(7) -0.019(6) I412 0.201(9) 0.150(9) 0.130(8) 0.034(6) -0.029(6) -0.065(6) I309 0.121(3) 0.064(3) 0.272(10) 0.056(5) -0.015(5) 0.003(2) Zn35 0.073(4) 0.044(3) 0.090(7) -0.006(4) -0.045(3) 0.004(2) I310 0.156(5) 0.072(3) 0.100(3) -0.029(3) -0.051(3) 0.012(3) Zn32 0.072(4) 0.060(8) 0.050(7) 0.010(5) -0.020(4) -0.019(4) I303 0.143(3) 0.043(2) 0.081(2) -0.0022(16) -0.061(2) -0.0016(18) I304 0.084(2) 0.159(4) 0.088(4) -0.036(3) 0.017(2) -0.069(2) I401 0.355(16) 0.076(5) 0.177(10) 0.067(6) 0.166(10) 0.105(8) I402 0.233(14) 0.104(7) 0.46(2) -0.125(11) 0.192(15) -0.088(8) Zn41 0.32(3) 0.032(7) 0.34(3) -0.036(12) 0.24(3) -0.031(12) C414 0.075(12) 0.094(15) 0.086(14) 0.045(11) 0.012(9) 0.018(10) C314 0.075(12) 0.094(15) 0.086(14) 0.045(11) 0.012(9) 0.018(10) C315 0.075(12) 0.094(15) 0.086(14) 0.045(11) 0.012(9) 0.018(10) Zn42 0.196(15) 0.051(10) 0.071(12) 0.014(8) -0.051(9) -0.044(8) I404 0.268(10) 0.280(11) 0.075(5) 0.025(5) -0.039(5) -0.196(9) I403 0.395(14) 0.042(3) 0.163(8) -0.011(3) -0.164(8) 0.040(4) Zn34 0.152(6) 0.028(3) 0.128(6) 0.013(3) 0.047(5) 0.006(3) I307 0.250(4) 0.086(2) 0.126(2) 0.0632(18) 0.089(3) 0.080(2) I308 0.129(2) 0.0505(14) 0.251(4) -0.0057(18) 0.051(2) -0.0287(15) C372 0.109(12) 0.037(6) 0.129(14) 0.017(7) -0.077(11) -0.003(7) C371 0.109(12) 0.037(6) 0.129(14) 0.017(7) -0.077(11) -0.003(7) C4B 0.17(3) 0.13(2) 0.10(3) -0.01(2) -0.05(2) -0.02(3) C5B 0.16(3) 0.13(3) 0.10(3) 0.01(2) -0.05(2) -0.01(3) C6B 0.15(4) 0.13(3) 0.09(3) 0.01(3) -0.06(3) -0.01(3) C1B 0.16(4) 0.13(3) 0.10(4) 0.00(3) -0.06(3) -0.02(3) C2B 0.16(4) 0.13(3) 0.09(4) -0.01(3) -0.06(3) -0.01(3) C3B 0.16(4) 0.13(3) 0.10(3) -0.01(3) -0.06(3) -0.02(3) C7B 0.20(3) 0.13(3) 0.10(3) 0.00(2) -0.03(2) -0.02(3) C8B 0.21(4) 0.13(3) 0.12(3) 0.00(3) -0.03(2) -0.03(3) C9B 0.21(4) 0.13(3) 0.12(4) 0.00(3) -0.03(3) -0.03(3) C10B 0.21(4) 0.15(4) 0.11(4) 0.00(3) -0.02(3) -0.03(3) C11B 0.21(4) 0.15(3) 0.10(3) 0.00(3) -0.02(3) -0.03(3) C12B 0.21(4) 0.15(3) 0.09(3) 0.00(2) -0.02(2) -0.02(3) O3B 0.22(4) 0.16(4) 0.05(2) 0.02(3) -0.02(3) -0.03(3) O2B 0.22(4) 0.13(4) 0.12(4) 0.00(3) -0.04(3) -0.03(3) C816 0.27(9) 0.18(6) 0.30(9) 0.00(7) 0.23(8) -0.01(5) C815 0.27(9) 0.18(6) 0.30(9) 0.00(7) 0.24(8) 0.00(5) C814 0.27(9) 0.18(6) 0.29(9) 0.00(7) 0.24(8) 0.00(5) C813 0.28(9) 0.18(6) 0.29(9) 0.01(7) 0.23(8) 0.00(5) C818 0.28(9) 0.18(6) 0.29(9) 0.01(7) 0.23(8) -0.01(5) C817 0.27(9) 0.18(6) 0.29(9) 0.01(7) 0.24(8) -0.01(5) C14B 0.23(7) 0.11(6) 0.16(6) 0.00(5) -0.07(5) -0.02(5) C15B 0.26(6) 0.22(7) 0.09(5) 0.06(5) -0.05(5) -0.03(6) C802 0.24(4) 0.08(3) 0.08(2) -0.03(2) 0.08(3) -0.05(3) C803 0.25(4) 0.08(3) 0.08(2) -0.04(2) 0.09(3) -0.06(3) C804 0.24(4) 0.10(3) 0.08(2) -0.04(2) 0.08(3) -0.06(3) C805 0.23(4) 0.09(3) 0.08(2) -0.05(2) 0.07(3) -0.07(3) C806 0.22(4) 0.06(2) 0.08(2) -0.030(19) 0.08(3) -0.08(3) C801 0.23(4) 0.07(3) 0.08(2) -0.04(2) 0.08(3) -0.06(3) O1B 0.21(6) 0.18(5) 0.12(5) -0.03(4) -0.02(4) -0.04(5) C13B 0.17(4) 0.13(3) 0.12(4) 0.01(3) -0.04(3) 0.00(3) 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 -1 0.0250 -1 0 1 0.0309 -1 2 1 0.0779 1 -2 -1 0.1028 1 0 2 0.0481 -1 0 -2 0.0365 1 1 -1 0.0686 -1 -1 1 0.1010 2 -1 -1 0.0875 -2 1 2 0.0664 -1 0 -1 0.0337 1 0 0 0.0324 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 I306 Zn33 I305 127.4(5) . . ? N305 Zn33 I306 105.0(6) 4_656 . ? N305 Zn33 I305 106.6(6) 4_656 . ? N311 Zn33 I306 107.0(6) . . ? N311 Zn33 I305 110.3(6) . . ? N311 Zn33 N305 95.7(6) . 4_656 ? I312 Zn36 I311 125.0(3) . . ? N318 Zn36 I311 107.6(5) . . ? N318 Zn36 I312 105.8(6) . . ? N318 Zn36 N319 102.0(6) . . ? N319 Zn36 I311 107.6(5) . . ? N319 Zn36 I312 106.6(6) . . ? I410 Zn45 I409 129.3(7) . . ? N324 Zn45 I410 104.9(8) 4_565 . ? N324 Zn45 I409 104.9(7) 4_565 . ? N317 Zn45 I410 112.3(8) . . ? N317 Zn45 I409 104.9(8) . . ? N317 Zn45 N324 95.1(8) . 4_565 ? I407 Zn44 I408 120.8(5) . . ? N312 Zn44 I408 108.3(6) . . ? N312 Zn44 I407 111.5(7) . . ? N313 Zn44 I408 104.3(7) . . ? N313 Zn44 I407 108.7(6) . . ? N313 Zn44 N312 101.3(8) . . ? I301 Zn31 I302 122.0(3) . . ? N323 Zn31 I301 110.4(5) 1_544 . ? N323 Zn31 I302 106.8(5) 1_544 . ? N301 Zn31 I301 105.3(6) . . ? N301 Zn31 I302 109.0(7) . . ? N301 Zn31 N323 101.4(7) . 1_544 ? C325 N309 C324 115.9(11) . . ? C344 N316 C343 112.5(15) . . ? C324 N308 C326 113.8(11) . . ? C326 N310 C325 113.7(11) . . ? C307 N304 C308 114.0(13) . . ? C312 N305 Zn33 121.5(13) . 4 ? C312 N305 Zn43 122.6(13) . 4 ? C311 N305 Zn33 118.9(12) . 4 ? C311 N305 C312 119.5(15) . . ? C311 N305 Zn43 117.6(12) . 4 ? C344 N314 C342 114.1(15) . . ? C329 N311 Zn33 117.7(11) . . ? C329 N311 C330 116.5(13) . . ? C329 N311 Zn43 124.1(11) . . ? C330 N311 Zn33 125.6(10) . . ? C330 N311 Zn43 119.4(10) . . ? C360 N321 C361 114.4(13) . . ? C361 N322 C362 112.6(12) . . ? C362 N320 C360 113.7(14) . . ? C336 N312 Zn44 122.1(12) . . ? C336 N312 Zn34 121.4(12) . . ? C336 N312 Zn12 87.8(19) . . ? C332 N312 Zn44 119.1(11) . . ? C332 N312 C336 118.8(14) . . ? C332 N312 Zn34 119.7(11) . . ? C332 N312 Zn12 152.6(19) . . ? C319 N307 C323 117.6(14) . . ? C319 N307 Zn32 123.0(12) . . ? C319 N307 Zn42 123.7(12) . . ? C323 N307 Zn32 119.3(11) . . ? C323 N307 Zn42 118.5(11) . . ? C307 N303 C306 114.5(14) . . ? C368 N324 Zn45 125.1(11) . 4_666 ? C368 N324 C472 115(4) . . ? C368 N324 Zn35 121.6(11) . 4_666 ? C368 N324 C372 117.7(14) . . ? C472 N324 Zn45 112(3) . 4_666 ? C472 N324 Zn35 119.2(19) . 4_666 ? C318 N306 Zn32 122.0(15) . . ? C318 N306 C414 110(2) . . ? C318 N306 C314 118.8(18) . . ? C318 N306 Zn42 121.4(15) . . ? C414 N306 Zn32 118.6(16) . . ? C314 N306 Zn42 117.4(13) . . ? C341 N313 Zn44 121.5(14) . . ? C341 N313 C337 117.0(18) . . ? C341 N313 Zn34 120.5(14) . . ? C341 N313 Zn12 93.5(19) . . ? C337 N313 Zn44 121.5(14) . . ? C337 N313 Zn34 122.5(13) . . ? C337 N313 Zn12 146.4(19) . . ? C308 N302 C306 115.4(14) . . ? C350 N318 Zn36 119.0(12) . . ? C350 N318 Zn46 123.8(12) . . ? C354 N318 Zn36 123.7(15) . . ? C354 N318 C350 117.2(16) . . ? C354 N318 Zn46 118.8(15) . . ? C355 N319 Zn36 121.2(11) . . ? C355 N319 Zn46 117.0(11) . . ? C359 N319 Zn36 122.8(12) . . ? C359 N319 C355 115.9(14) . . ? C359 N319 Zn46 126.6(12) . . ? C343 N315 C342 112.9(16) . . ? C365 N323 Zn31 125.4(12) . 1_566 ? C365 N323 C366 120.6(15) . . ? C365 N323 Zn41 112.8(15) . 1_566 ? C366 N323 Zn31 113.9(12) . 1_566 ? C366 N323 Zn41 126.0(16) . 1_566 ? C348 N317 Zn45 118.4(16) . . ? C348 N317 Zn35 127.2(16) . . ? C347 N317 Zn45 124.7(15) . . ? C347 N317 C348 116.7(17) . . ? C347 N317 Zn35 115.0(14) . . ? C351 C352 C344 119.3(16) . . ? C353 C352 C344 121.4(14) . . ? C353 C352 C351 119.2(16) . . ? N316 C343 C345 114.8(16) . . ? N315 C343 N316 126.9(15) . . ? N315 C343 C345 118.1(15) . . ? N309 C325 N310 125.4(11) . . ? N309 C325 C327 116.7(12) . . ? N310 C325 C327 117.8(11) . . ? N308 C326 C334 116.8(12) . . ? N310 C326 N308 125.9(13) . . ? N310 C326 C334 117.3(12) . . ? N304 C307 C309 116.6(15) . . ? N303 C307 N304 126.5(13) . . ? N303 C307 C309 116.9(13) . . ? C322 C321 C324 122.8(13) . . ? C320 C321 C324 120.2(13) . . ? C320 C321 C322 116.9(13) . . ? N316 C344 C352 115.9(16) . . ? N314 C344 N316 126.0(16) . . ? N314 C344 C352 117.9(14) . . ? N309 C324 N308 124.9(12) . . ? N309 C324 C321 118.5(12) . . ? N308 C324 C321 116.6(12) . . ? C313 C309 C307 121.2(14) . . ? C310 C309 C307 122.3(16) . . ? C310 C309 C313 116.5(15) . . ? N304 C308 C316 118.2(15) . . ? N302 C308 N304 124.4(14) . . ? N302 C308 C316 117.3(14) . . ? C309 C313 H313 118.6 . . ? C312 C313 C309 122.7(16) . . ? C312 C313 H313 118.6 . . ? C338 C339 C342 120.5(15) . . ? C338 C339 C340 118.6(19) . . ? C340 C339 C342 120.9(17) . . ? N312 C336 H336 118.4 . . ? N312 C336 C335 123.2(15) . . ? C335 C336 H336 118.4 . . ? C349 C345 C343 123.1(16) . . ? C349 C345 C346 118.1(17) . . ? C346 C345 C343 118.7(19) . . ? C335 C334 C326 122.7(12) . . ? C333 C334 C326 121.3(13) . . ? C333 C334 C335 115.8(13) . . ? N317 C348 H348 118.3 . . ? N317 C348 C349 123(2) . . ? C349 C348 H348 118.3 . . ? N307 C319 H319 117.6 . . ? N307 C319 C320 124.7(17) . . ? C320 C319 H319 117.6 . . ? C331 C327 C325 119.8(13) . . ? C328 C327 C325 121.8(13) . . ? C328 C327 C331 118.3(13) . . ? C327 C331 H331 120.9 . . ? C327 C331 C330 118.3(13) . . ? C330 C331 H331 120.9 . . ? C336 C335 C334 119.4(14) . . ? C336 C335 H335 120.3 . . ? C334 C335 H335 120.3 . . ? C302 C303 C306 122.2(18) . . ? C302 C303 C304 115.9(19) . . ? C304 C303 C306 121.9(18) . . ? C317 C316 C308 121.6(16) . . ? C317 C316 C415 101(2) . . ? C317 C316 C315 117.2(17) . . ? C415 C316 C308 121.7(19) . . ? C315 C316 C308 120.7(18) . . ? C364 C363 C361 121.7(14) . . ? C367 C363 C361 122.6(14) . . ? C367 C363 C364 115.6(15) . . ? N322 C362 C370 114.2(14) . . ? N320 C362 N322 126.7(13) . . ? N320 C362 C370 119.1(14) . . ? N321 C361 N322 125.4(13) . . ? N321 C361 C363 120.9(14) . . ? N322 C361 C363 113.7(13) . . ? C301 N301 Zn31 123.8(15) . . ? C301 N301 Zn41 113.5(17) . . ? C305 N301 Zn31 116.6(16) . . ? C305 N301 C301 119.4(19) . . ? C305 N301 Zn41 126.8(18) . . ? N321 C360 N320 126.8(16) . . ? N321 C360 C357 118.1(14) . . ? N320 C360 C357 115.1(14) . . ? C321 C322 H322 119.4 . . ? C323 C322 C321 121.2(15) . . ? C323 C322 H322 119.4 . . ? N318 C350 H350 117.1 . . ? N318 C350 C351 125.8(19) . . ? C351 C350 H350 117.1 . . ? N305 C312 C313 119.6(18) . . ? N305 C312 H312 120.2 . . ? C313 C312 H312 120.2 . . ? C321 C320 C319 118.1(14) . . ? C321 C320 H320 121.0 . . ? C319 C320 H320 121.0 . . ? C369 C370 C362 120.1(15) . . ? C369 C370 C371 121.4(15) . . ? C371 C370 C362 118.4(14) . . ? C309 C310 H310 119.4 . . ? C309 C310 C311 121.2(19) . . ? C311 C310 H310 119.4 . . ? C345 C349 C348 118.5(18) . . ? C345 C349 H349 120.7 . . ? C348 C349 H349 120.7 . . ? C356 C357 C360 119.0(16) . . ? C356 C357 C358 118.5(16) . . ? C358 C357 C360 122.5(15) . . ? C8A O2A C14A 117(2) . . ? N303 C306 N302 125.0(17) . . ? N303 C306 C303 117.6(16) . . ? N302 C306 C303 117.4(16) . . ? C363 C364 H364 119.6 . . ? C363 C364 C365 120.8(17) . . ? C365 C364 H364 119.6 . . ? C352 C351 C350 116.6(19) . . ? C352 C351 H351 121.7 . . ? C350 C351 H351 121.7 . . ? C327 C328 H328 119.9 . . ? C327 C328 C329 120.2(14) . . ? C329 C328 H328 119.9 . . ? N319 C355 H355 118.4 . . ? N319 C355 C356 123.3(15) . . ? C356 C355 H355 118.4 . . ? C370 C369 H369 121.5 . . ? C370 C369 C368 116.9(16) . . ? C368 C369 H369 121.5 . . ? N319 C359 H359 118.2 . . ? N319 C359 C358 123.6(17) . . ? C358 C359 H359 118.2 . . ? N311 C329 C328 123.2(16) . . ? N311 C329 H329 118.4 . . ? C328 C329 H329 118.4 . . ? N307 C323 C322 121.3(16) . . ? N307 C323 H323 119.4 . . ? C322 C323 H323 119.4 . . ? N318 C354 H354 119.3 . . ? N318 C354 C353 121(2) . . ? C353 C354 H354 119.3 . . ? C12A O3A C15A 120(2) . . ? N314 C342 N315 127.5(19) . . ? N314 C342 C339 116.1(16) . . ? N315 C342 C339 116.4(16) . . ? C334 C333 H333 119.5 . . ? C334 C333 C332 121.0(14) . . ? C332 C333 H333 119.5 . . ? C357 C356 C355 117.5(16) . . ? C357 C356 H356 121.2 . . ? C355 C356 H356 121.2 . . ? C352 C353 C354 119.4(18) . . ? C352 C353 H353 120.3 . . ? C354 C353 H353 120.3 . . ? N312 C332 C333 121.8(15) . . ? N312 C332 H332 119.1 . . ? C333 C332 H332 119.1 . . ? N323 C365 C364 120.8(16) . . ? N323 C365 H365 119.6 . . ? C364 C365 H365 119.6 . . ? C357 C358 H358 119.5 . . ? C359 C358 C357 121.1(16) . . ? C359 C358 H358 119.5 . . ? N324 C368 C369 123.7(16) . . ? N324 C368 H368 118.1 . . ? C369 C368 H368 118.1 . . ? N311 C330 C331 123.5(13) . . ? N311 C330 H330 118.3 . . ? C331 C330 H330 118.3 . . ? N313 C341 H341 117.4 . . ? N313 C341 C340 125(2) . . ? C340 C341 H341 117.4 . . ? C339 C338 H338 120.2 . . ? C339 C338 C337 119.6(18) . . ? C337 C338 H338 120.2 . . ? C363 C367 H367 119.3 . . ? C363 C367 C366 121.4(17) . . ? C366 C367 H367 119.3 . . ? N301 C301 H301 119.2 . . ? N301 C301 C302 121.7(19) . . ? C302 C301 H301 119.2 . . ? N305 C311 C310 120.2(17) . . ? N305 C311 H311 119.9 . . ? C310 C311 H311 119.9 . . ? C316 C317 H317 118.6 . . ? C316 C317 C318 122.7(18) . . ? C318 C317 H317 118.6 . . ? N323 C366 C367 120.5(16) . . ? N323 C366 H366 119.7 . . ? C367 C366 H366 119.7 . . ? C13A O1A H1A 109.5 . . ? N306 C318 C317 119(2) . . ? N306 C318 H318 120.3 . . ? C317 C318 H318 120.3 . . ? C339 C340 C341 117(2) . . ? C339 C340 H340 121.4 . . ? C341 C340 H340 121.4 . . ? O3A C12A C7A 118.5(10) . . ? O3A C12A C11A 121.3(11) . . ? C11A C12A C7A 120.0(10) . . ? N313 C337 C338 122.2(19) . . ? N313 C337 H337 118.9 . . ? C338 C337 H337 118.9 . . ? C303 C302 C301 121(2) . . ? C303 C302 H302 119.6 . . ? C301 C302 H302 119.6 . . ? C12A C7A C4A 119.8(12) . . ? C8A C7A C12A 119.7(10) . . ? C8A C7A C4A 120.4(12) . . ? N317 C347 H347 117.6 . . ? N317 C347 C346 125(2) . . ? C346 C347 H347 117.6 . . ? C5A C4A C7A 122.3(13) . . ? C5A C4A C3A 120.0 . . ? C3A C4A C7A 117.6(13) . . ? C4A C5A C13A 119.2(14) . . ? C6A C5A C4A 120.0 . . ? C6A C5A C13A 120.7(14) . . ? C5A C6A H6A 120.0 . . ? C1A C6A C5A 120.0 . . ? C1A C6A H6A 120.0 . . ? C6A C1A H1AA 120.0 . . ? C6A C1A C2A 120.0 . . ? C2A C1A H1AA 120.0 . . ? C1A C2A H2A 120.0 . . ? C3A C2A C1A 120.0 . . ? C3A C2A H2A 120.0 . . ? C4A C3A H3A 120.0 . . ? C2A C3A C4A 120.0 . . ? C2A C3A H3A 120.0 . . ? N324 C472 H472 120.0 . . ? N324 C472 C371 120(6) . . ? C371 C472 H472 120.0 . . ? C12A C11A H11A 120.1 . . ? C12A C11A C10A 119.8(10) . . ? C10A C11A H11A 120.1 . . ? N301 C305 H305 120.1 . . ? N301 C305 C304 120(2) . . ? C304 C305 H305 120.1 . . ? C7A C8A O2A 115.0(13) . . ? C7A C8A C9A 120.0(10) . . ? C9A C8A O2A 125.0(14) . . ? C345 C346 C347 118(2) . . ? C345 C346 H346 121.1 . . ? C347 C346 H346 121.1 . . ? C11A C10A H10A 119.8 . . ? C9A C10A C11A 120.3(10) . . ? C9A C10A H10A 119.8 . . ? C303 C304 H304 118.8 . . ? C305 C304 C303 122(2) . . ? C305 C304 H304 118.8 . . ? C8A C9A H9A 120.1 . . ? C10A C9A C8A 119.9(10) . . ? C10A C9A H9A 120.1 . . ? 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 . . ? C316 C415 H415 121.5 . . ? C414 C415 C316 117(3) . . ? C414 C415 H415 121.5 . . ? O1A C13A C5A 112.8(19) . . ? 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 . . ? 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 . . ? N305 Zn43 N311 106.1(7) 4_656 . ? N305 Zn43 I406 116.9(7) 4_656 . ? N305 Zn43 I405 106.7(7) 4_656 . ? N311 Zn43 I406 100.8(7) . . ? N311 Zn43 I405 104.3(7) . . ? I406 Zn43 I405 120.2(7) . . ? N318 Zn46 N319 102.9(8) . . ? N318 Zn46 I411 110.3(7) . . ? N318 Zn46 I412 108.9(7) . . ? N319 Zn46 I411 99.7(6) . . ? N319 Zn46 I412 107.0(7) . . ? I412 Zn46 I411 125.4(6) . . ? N324 Zn35 N317 101.4(7) 4_565 . ? N324 Zn35 I309 111.3(7) 4_565 . ? N324 Zn35 I310 105.2(6) 4_565 . ? N317 Zn35 I309 105.0(7) . . ? N317 Zn35 I310 103.9(8) . . ? I310 Zn35 I309 127.1(5) . . ? N307 Zn32 N306 102.9(6) . . ? N307 Zn32 I303 108.7(5) . . ? N307 Zn32 I304 104.4(6) . . ? N306 Zn32 I303 108.6(5) . . ? N306 Zn32 I304 104.7(5) . . ? I303 Zn32 I304 125.4(4) . . ? N323 Zn41 I401 113.5(13) 1_544 . ? N323 Zn41 I402 101.7(12) 1_544 . ? N301 Zn41 N323 105.3(12) . 1_544 ? N301 Zn41 I401 115.2(13) . . ? N301 Zn41 I402 99.6(14) . . ? I402 Zn41 I401 119.5(10) . . ? N306 C414 C415 121(3) . . ? N306 C414 H414 119.4 . . ? C415 C414 H414 119.4 . . ? N306 C314 H314 118.8 . . ? N306 C314 C315 122(2) . . ? C315 C314 H314 118.8 . . ? C316 C315 H315 121.9 . . ? C314 C315 C316 116(2) . . ? C314 C315 H315 121.9 . . ? N307 Zn42 I404 105.9(7) . . ? N307 Zn42 I403 108.3(7) . . ? N306 Zn42 N307 103.1(7) . . ? N306 Zn42 I404 109.2(7) . . ? N306 Zn42 I403 104.3(6) . . ? I403 Zn42 I404 124.1(6) . . ? N312 Zn34 I307 108.5(5) . . ? N312 Zn34 I308 107.1(5) . . ? N313 Zn34 N312 102.6(6) . . ? N313 Zn34 I307 107.0(5) . . ? N313 Zn34 I308 109.2(5) . . ? I308 Zn34 I307 120.9(3) . . ? N324 C372 H372 118.2 . . ? N324 C372 C371 124(2) . . ? C371 C372 H372 118.2 . . ? C370 C371 C472 113(5) . . ? C370 C371 C372 115.1(18) . . ? C370 C371 H371 123.7 . . ? C472 C371 H371 123.7 . . ? H81A C810 H81B 107.8 . . ? C811 C810 H81A 109.0 . . ? C811 C810 H81B 109.0 . . ? C811 C810 C809 113(2) . . ? C809 C810 H81A 109.0 . . ? C809 C810 H81B 109.0 . . ? C810 C811 H81C 108.8 . . ? C810 C811 H81D 108.8 . . ? C810 C811 C812 114.0(19) . . ? H81C C811 H81D 107.7 . . ? C812 C811 H81C 108.8 . . ? C812 C811 H81D 108.8 . . ? C811 C812 H81E 108.9 . . ? C811 C812 H81F 108.9 . . ? C811 C812 C807 113.4(19) . . ? H81E C812 H81F 107.7 . . ? C807 C812 H81E 108.9 . . ? C807 C812 H81F 108.9 . . ? C812 C807 H80A 109.0 . . ? C812 C807 H80B 109.0 . . ? H80A C807 H80B 107.8 . . ? C808 C807 C812 113.1(19) . . ? C808 C807 H80A 109.0 . . ? C808 C807 H80B 109.0 . . ? C807 C808 H80C 109.1 . . ? C807 C808 H80D 109.1 . . ? C807 C808 C809 112.3(19) . . ? H80C C808 H80D 107.9 . . ? C809 C808 H80C 109.1 . . ? C809 C808 H80D 109.1 . . ? C810 C809 C808 111.6(18) . . ? C810 C809 H80E 109.3 . . ? C810 C809 H80F 109.3 . . ? C808 C809 H80E 109.3 . . ? C808 C809 H80F 109.3 . . ? H80E C809 H80F 108.0 . . ? C5B C4B C3B 120.0 . . ? C5B C4B C7B 121.1(16) . . ? C3B C4B C7B 118.7(16) . . ? C4B C5B C13B 120.7(16) . . ? C6B C5B C4B 120.0 . . ? C6B C5B C13B 119.3(16) . . ? C5B C6B H6B 120.0 . . ? C5B C6B C1B 120.0 . . ? C1B C6B H6B 120.0 . . ? C6B C1B H1B 120.0 . . ? C2B C1B C6B 120.0 . . ? C2B C1B H1B 120.0 . . ? C1B C2B H2B 120.0 . . ? C1B C2B C3B 120.0 . . ? C3B C2B H2B 120.0 . . ? C4B C3B H3B 120.0 . . ? C2B C3B C4B 120.0 . . ? C2B C3B H3B 120.0 . . ? C8B C7B C4B 119.2(16) . . ? C8B C7B C12B 120.0 . . ? C12B C7B C4B 120.1(16) . . ? C7B C8B C9B 120.0 . . ? O2B C8B C7B 116(5) . . ? O2B C8B C9B 124(5) . . ? C8B C9B H9B 120.0 . . ? C10B C9B C8B 120.0 . . ? C10B C9B H9B 120.0 . . ? C9B C10B H10B 120.0 . . ? C9B C10B C11B 120.00(6) . . ? C11B C10B H10B 120.0 . . ? C10B C11B H11B 120.0 . . ? C12B C11B C10B 120.0 . . ? C12B C11B H11B 120.0 . . ? C11B C12B C7B 120.0 . . ? O3B C12B C7B 121(4) . . ? O3B C12B C11B 119(4) . . ? C12B O3B C15B 117(3) . . ? C8B O2B C14B 117(8) . . ? H81G C816 H81H 108.1 . . ? C815 C816 H81G 109.6 . . ? C815 C816 H81H 109.6 . . ? C815 C816 C817 110(2) . . ? C817 C816 H81G 109.6 . . ? C817 C816 H81H 109.6 . . ? C816 C815 H81I 109.3 . . ? C816 C815 H81J 109.3 . . ? H81I C815 H81J 107.9 . . ? C814 C815 C816 112(2) . . ? C814 C815 H81I 109.3 . . ? C814 C815 H81J 109.3 . . ? C815 C814 H81K 109.3 . . ? C815 C814 H81L 109.3 . . ? H81K C814 H81L 107.9 . . ? C813 C814 C815 112(2) . . ? C813 C814 H81K 109.3 . . ? C813 C814 H81L 109.3 . . ? C814 C813 H81M 109.3 . . ? C814 C813 H81N 109.3 . . ? C814 C813 C818 112(2) . . ? H81M C813 H81N 108.0 . . ? C818 C813 H81M 109.3 . . ? C818 C813 H81N 109.3 . . ? C813 C818 H81O 109.4 . . ? C813 C818 H81P 109.4 . . ? C813 C818 C817 111(2) . . ? H81O C818 H81P 108.0 . . ? C817 C818 H81O 109.4 . . ? C817 C818 H81P 109.4 . . ? C816 C817 C818 111(2) . . ? C816 C817 H81Q 109.5 . . ? C816 C817 H81R 109.5 . . ? C818 C817 H81Q 109.5 . . ? C818 C817 H81R 109.5 . . ? H81Q C817 H81R 108.1 . . ? N312 Zn12 N313 82.0(19) . . ? N312 Zn12 I1 90(2) . . ? N313 Zn12 I1 80.0(19) . . ? I7 Zn12 N312 130(3) . . ? I7 Zn12 N313 138(3) . . ? I7 Zn12 I1 120(3) . . ? O2B C14B H14D 109.5 . . ? O2B C14B H14E 109.5 . . ? O2B C14B H14F 109.5 . . ? H14D C14B H14E 109.5 . . ? H14D C14B H14F 109.5 . . ? H14E C14B H14F 109.5 . . ? O3B C15B H15D 109.5 . . ? O3B C15B H15E 109.5 . . ? O3B C15B H15F 109.5 . . ? H15D C15B H15E 109.5 . . ? H15D C15B H15F 109.5 . . ? H15E C15B H15F 109.5 . . ? H80G C802 H80H 107.9 . . ? C803 C802 H80G 109.3 . . ? C803 C802 H80H 109.3 . . ? C803 C802 C801 112(2) . . ? C801 C802 H80G 109.3 . . ? C801 C802 H80H 109.3 . . ? C802 C803 H80I 109.1 . . ? C802 C803 H80J 109.1 . . ? C802 C803 C804 112.5(19) . . ? H80I C803 H80J 107.8 . . ? C804 C803 H80I 109.1 . . ? C804 C803 H80J 109.1 . . ? C803 C804 H80K 109.0 . . ? C803 C804 H80L 109.0 . . ? C803 C804 C805 112.9(19) . . ? H80K C804 H80L 107.8 . . ? C805 C804 H80K 109.0 . . ? C805 C804 H80L 109.0 . . ? C804 C805 H80M 109.2 . . ? C804 C805 H80N 109.2 . . ? C804 C805 C806 112.2(18) . . ? H80M C805 H80N 107.9 . . ? C806 C805 H80M 109.2 . . ? C806 C805 H80N 109.2 . . ? C805 C806 H80O 109.4 . . ? C805 C806 H80P 109.4 . . ? C805 C806 C801 111.2(18) . . ? H80O C806 H80P 108.0 . . ? C801 C806 H80O 109.4 . . ? C801 C806 H80P 109.4 . . ? C802 C801 C806 111.5(19) . . ? C802 C801 H80Q 109.3 . . ? C802 C801 H80R 109.3 . . ? C806 C801 H80Q 109.3 . . ? C806 C801 H80R 109.3 . . ? H80Q C801 H80R 108.0 . . ? C13B O1B H1BA 109.5 . . ? C5B C13B H13C 109.4 . . ? C5B C13B H13D 109.4 . . ? O1B C13B C5B 111(3) . . ? O1B C13B H13C 109.4 . . ? O1B C13B H13D 109.4 . . ? H13C C13B H13D 108.0 . . ? 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 I311 Zn36 2.535(7) . ? I306 Zn33 2.500(9) . ? I301 Zn31 2.491(7) . ? I305 Zn33 2.517(9) . ? I410 Zn45 2.487(12) . ? I302 Zn31 2.547(6) . ? I408 Zn44 2.558(12) . ? I407 Zn44 2.552(11) . ? I312 Zn36 2.529(6) . ? I409 Zn45 2.553(13) . ? Zn33 N305 2.209(17) 4_656 ? Zn33 N311 2.059(14) . ? Zn36 N318 2.042(16) . ? Zn36 N319 2.066(15) . ? Zn45 N324 2.22(2) 4_565 ? Zn45 N317 2.046(19) . ? Zn44 N312 2.118(19) . ? Zn44 N313 2.050(19) . ? Zn31 N323 2.102(16) 1_544 ? Zn31 N301 2.080(19) . ? N309 C325 1.319(17) . ? N309 C324 1.324(17) . ? N316 C343 1.36(2) . ? N316 C344 1.358(19) . ? N308 C326 1.345(17) . ? N308 C324 1.345(17) . ? N310 C325 1.342(17) . ? N310 C326 1.333(17) . ? N304 C307 1.349(19) . ? N304 C308 1.353(19) . ? N305 C312 1.36(2) . ? N305 C311 1.32(3) . ? N305 Zn43 1.91(2) 4 ? N314 C344 1.33(2) . ? N314 C342 1.33(2) . ? N311 C329 1.32(2) . ? N311 C330 1.339(19) . ? N311 Zn43 2.051(15) . ? N321 C361 1.330(19) . ? N321 C360 1.33(2) . ? N322 C362 1.373(19) . ? N322 C361 1.34(2) . ? N320 C362 1.30(2) . ? N320 C360 1.328(19) . ? N312 C336 1.312(19) . ? N312 C332 1.30(2) . ? N312 Zn34 2.092(15) . ? N312 Zn12 2.32(6) . ? N307 C319 1.32(2) . ? N307 C323 1.36(2) . ? N307 Zn32 2.040(13) . ? N307 Zn42 2.063(15) . ? N303 C307 1.32(2) . ? N303 C306 1.33(2) . ? N324 C368 1.318(19) . ? N324 C472 1.33(3) . ? N324 Zn35 2.001(18) 4_666 ? N324 C372 1.33(2) . ? N306 C318 1.28(2) . ? N306 Zn32 2.065(16) . ? N306 C414 1.34(3) . ? N306 C314 1.34(3) . ? N306 Zn42 2.036(18) . ? N313 C341 1.26(2) . ? N313 C337 1.34(2) . ? N313 Zn34 2.036(16) . ? N313 Zn12 2.58(6) . ? N302 C308 1.33(2) . ? N302 C306 1.35(2) . ? N318 C350 1.33(3) . ? N318 C354 1.31(2) . ? N318 Zn46 2.029(18) . ? N319 C355 1.37(2) . ? N319 C359 1.33(2) . ? N319 Zn46 2.054(17) . ? N315 C343 1.33(2) . ? N315 C342 1.34(2) . ? N323 C365 1.27(2) . ? N323 C366 1.35(2) . ? N323 Zn41 2.08(2) 1_566 ? N317 C348 1.29(2) . ? N317 C347 1.29(3) . ? N317 Zn35 2.066(17) . ? C352 C344 1.48(2) . ? C352 C351 1.38(2) . ? C352 C353 1.37(3) . ? C343 C345 1.49(2) . ? C325 C327 1.492(17) . ? C326 C334 1.492(18) . ? C307 C309 1.487(19) . ? C321 C324 1.444(17) . ? C321 C322 1.398(19) . ? C321 C320 1.39(2) . ? C309 C313 1.37(2) . ? C309 C310 1.34(2) . ? C308 C316 1.44(2) . ? C313 H313 0.9500 . ? C313 C312 1.36(2) . ? C339 C342 1.51(3) . ? C339 C338 1.35(3) . ? C339 C340 1.36(2) . ? C336 H336 0.9500 . ? C336 C335 1.36(2) . ? C345 C349 1.34(3) . ? C345 C346 1.36(3) . ? C334 C335 1.39(2) . ? C334 C333 1.37(2) . ? C348 H348 0.9500 . ? C348 C349 1.44(2) . ? C319 H319 0.9500 . ? C319 C320 1.40(2) . ? C327 C331 1.364(19) . ? C327 C328 1.36(2) . ? C331 H331 0.9500 . ? C331 C330 1.39(2) . ? C335 H335 0.9500 . ? C303 C306 1.48(3) . ? C303 C302 1.36(3) . ? C303 C304 1.39(3) . ? C316 C317 1.32(3) . ? C316 C415 1.43(3) . ? C316 C315 1.43(3) . ? C363 C361 1.477(19) . ? C363 C364 1.38(2) . ? C363 C367 1.36(2) . ? C362 C370 1.50(2) . ? N301 C301 1.35(3) . ? N301 C305 1.32(3) . ? N301 Zn41 1.99(3) . ? C360 C357 1.50(2) . ? C322 H322 0.9500 . ? C322 C323 1.38(2) . ? C350 H350 0.9500 . ? C350 C351 1.39(3) . ? C312 H312 0.9500 . ? C320 H320 0.9500 . ? C370 C369 1.37(2) . ? C370 C371 1.40(2) . ? C310 H310 0.9500 . ? C310 C311 1.41(2) . ? C349 H349 0.9500 . ? C357 C356 1.37(2) . ? C357 C358 1.38(2) . ? O2A C8A 1.39(3) . ? O2A C14A 1.43(3) . ? C364 H364 0.9500 . ? C364 C365 1.43(2) . ? C351 H351 0.9500 . ? C328 H328 0.9500 . ? C328 C329 1.38(2) . ? C355 H355 0.9500 . ? C355 C356 1.41(2) . ? C369 H369 0.9500 . ? C369 C368 1.41(2) . ? C359 H359 0.9500 . ? C359 C358 1.34(2) . ? C329 H329 0.9500 . ? C323 H323 0.9500 . ? C354 H354 0.9500 . ? C354 C353 1.43(2) . ? O3A C12A 1.35(3) . ? O3A C15A 1.42(3) . ? C333 H333 0.9500 . ? C333 C332 1.37(2) . ? C356 H356 0.9500 . ? C353 H353 0.9500 . ? C332 H332 0.9500 . ? C365 H365 0.9500 . ? C358 H358 0.9500 . ? C368 H368 0.9500 . ? C330 H330 0.9500 . ? C341 H341 0.9500 . ? C341 C340 1.41(3) . ? C338 H338 0.9500 . ? C338 C337 1.38(3) . ? C367 H367 0.9500 . ? C367 C366 1.39(2) . ? C301 H301 0.9500 . ? C301 C302 1.37(3) . ? C311 H311 0.9500 . ? C317 H317 0.9500 . ? C317 C318 1.44(3) . ? C366 H366 0.9500 . ? O1A H1A 0.8400 . ? O1A C13A 1.40(3) . ? C318 H318 0.9500 . ? C340 H340 0.9500 . ? C12A C7A 1.391(16) . ? C12A C11A 1.381(16) . ? C337 H337 0.9500 . ? C302 H302 0.9500 . ? C7A C4A 1.508(18) . ? C7A C8A 1.382(15) . ? C347 H347 0.9500 . ? C347 C346 1.41(3) . ? C4A C5A 1.3900 . ? C4A C3A 1.3900 . ? C5A C6A 1.3900 . ? C5A C13A 1.519(18) . ? C6A H6A 0.9500 . ? C6A C1A 1.3900 . ? C1A H1AA 0.9500 . ? C1A C2A 1.3900 . ? C2A H2A 0.9500 . ? C2A C3A 1.3900 . ? C3A H3A 0.9500 . ? C472 H472 0.9500 . ? C472 C371 1.46(8) . ? C11A H11A 0.9500 . ? C11A C10A 1.382(16) . ? C305 H305 0.9500 . ? C305 C304 1.37(3) . ? C8A C9A 1.389(16) . ? C346 H346 0.9500 . ? C10A H10A 0.9500 . ? C10A C9A 1.380(16) . ? C304 H304 0.9500 . ? C9A H9A 0.9500 . ? C14A H14A 0.9800 . ? C14A H14B 0.9800 . ? C14A H14C 0.9800 . ? C415 H415 0.9500 . ? C415 C414 1.42(3) . ? C13A H13A 0.9900 . ? C13A H13B 0.9900 . ? C15A H15A 0.9800 . ? C15A H15B 0.9800 . ? C15A H15C 0.9800 . ? Zn43 I406 2.542(12) . ? Zn43 I405 2.577(10) . ? I411 Zn46 2.538(12) . ? Zn46 I412 2.512(13) . ? I309 Zn35 2.575(9) . ? Zn35 I310 2.516(9) . ? Zn32 I303 2.539(7) . ? Zn32 I304 2.546(6) . ? I401 Zn41 2.59(3) . ? I402 Zn41 2.48(3) . ? C414 H414 0.9500 . ? C314 H314 0.9500 . ? C314 C315 1.42(3) . ? C315 H315 0.9500 . ? Zn42 I404 2.522(12) . ? Zn42 I403 2.508(11) . ? Zn34 I307 2.519(6) . ? Zn34 I308 2.514(6) . ? C372 H372 0.9500 . ? C372 C371 1.41(2) . ? C371 H371 0.9500 . ? C810 H81A 0.9900 . ? C810 H81B 0.9900 . ? C810 C811 1.526(13) . ? C810 C809 1.531(13) . ? C811 H81C 0.9900 . ? C811 H81D 0.9900 . ? C811 C812 1.529(13) . ? C812 H81E 0.9900 . ? C812 H81F 0.9900 . ? C812 C807 1.531(13) . ? C807 H80A 0.9900 . ? C807 H80B 0.9900 . ? C807 C808 1.528(13) . ? C808 H80C 0.9900 . ? C808 H80D 0.9900 . ? C808 C809 1.533(13) . ? C809 H80E 0.9900 . ? C809 H80F 0.9900 . ? C4B C5B 1.3900 . ? C4B C3B 1.3900 . ? C4B C7B 1.50(2) . ? C5B C6B 1.3900 . ? C5B C13B 1.51(2) . ? C6B H6B 0.9500 . ? C6B C1B 1.3900 . ? C1B H1B 0.9500 . ? C1B C2B 1.3900 . ? C2B H2B 0.9500 . ? C2B C3B 1.3900 . ? C3B H3B 0.9500 . ? C7B C8B 1.3900 . ? C7B C12B 1.3900 . ? C8B C9B 1.3900 . ? C8B O2B 1.37(2) . ? C9B H9B 0.9500 . ? C9B C10B 1.3900 . ? C10B H10B 0.9500 . ? C10B C11B 1.3900 . ? C11B H11B 0.9500 . ? C11B C12B 1.3900 . ? C12B O3B 1.38(2) . ? O3B C15B 1.44(2) . ? O2B C14B 1.43(2) . ? C816 H81G 0.9900 . ? C816 H81H 0.9900 . ? C816 C815 1.537(14) . ? C816 C817 1.538(14) . ? C815 H81I 0.9900 . ? C815 H81J 0.9900 . ? C815 C814 1.536(13) . ? C814 H81K 0.9900 . ? C814 H81L 0.9900 . ? C814 C813 1.535(14) . ? C813 H81M 0.9900 . ? C813 H81N 0.9900 . ? C813 C818 1.538(14) . ? C818 H81O 0.9900 . ? C818 H81P 0.9900 . ? C818 C817 1.540(13) . ? C817 H81Q 0.9900 . ? C817 H81R 0.9900 . ? I1 Zn12 2.69(7) . ? I7 Zn12 2.23(7) . ? C14B H14D 0.9800 . ? C14B H14E 0.9800 . ? C14B H14F 0.9800 . ? C15B H15D 0.9800 . ? C15B H15E 0.9800 . ? C15B H15F 0.9800 . ? C802 H80G 0.9900 . ? C802 H80H 0.9900 . ? C802 C803 1.530(13) . ? C802 C801 1.535(13) . ? C803 H80I 0.9900 . ? C803 H80J 0.9900 . ? C803 C804 1.531(13) . ? C804 H80K 0.9900 . ? C804 H80L 0.9900 . ? C804 C805 1.534(13) . ? C805 H80M 0.9900 . ? C805 H80N 0.9900 . ? C805 C806 1.535(13) . ? C806 H80O 0.9900 . ? C806 H80P 0.9900 . ? C806 C801 1.536(13) . ? C801 H80Q 0.9900 . ? C801 H80R 0.9900 . ? O1B H1BA 0.8400 . ? O1B C13B 1.42(2) . ? C13B H13C 0.9900 . ? C13B H13D 0.9900 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Zn33 N305 C312 C313 171.2(11) 4 . . . ? Zn33 N305 C311 C310 -172.0(15) 4 . . . ? Zn33 N311 C329 C328 173.4(18) . . . . ? Zn33 N311 C330 C331 -172.1(16) . . . . ? Zn36 N318 C350 C351 -173.3(13) . . . . ? Zn36 N318 C354 C353 171.4(16) . . . . ? Zn36 N319 C355 C356 174.3(19) . . . . ? Zn36 N319 C359 C358 -171.7(18) . . . . ? Zn45 N324 C368 C369 170.2(17) 4_666 . . . ? Zn45 N324 C472 C371 170(13) 4_666 . . . ? Zn45 N317 C348 C349 175.3(14) . . . . ? Zn45 N317 C347 C346 -176(2) . . . . ? Zn44 N312 C336 C335 -179.8(15) . . . . ? Zn44 N312 C332 C333 -177.7(17) . . . . ? Zn44 N313 C341 C340 177(2) . . . . ? Zn44 N313 C337 C338 -176.4(17) . . . . ? Zn31 N323 C365 C364 178.7(15) 1_566 . . . ? Zn31 N323 C366 C367 -178.7(18) 1_566 . . . ? Zn31 N301 C301 C302 -172.0(19) . . . . ? Zn31 N301 C305 C304 174(3) . . . . ? N309 C325 C327 C331 177.8(16) . . . . ? N309 C325 C327 C328 0(2) . . . . ? N316 C343 C345 C349 2(2) . . . . ? N316 C343 C345 C346 179.8(17) . . . . ? N308 C326 C334 C335 170.8(16) . . . . ? N308 C326 C334 C333 -14(3) . . . . ? N310 C325 C327 C331 1(2) . . . . ? N310 C325 C327 C328 -176.9(17) . . . . ? N310 C326 C334 C335 -8(3) . . . . ? N310 C326 C334 C333 166.6(17) . . . . ? N304 C307 C309 C313 10(2) . . . . ? N304 C307 C309 C310 -168.9(15) . . . . ? N304 C308 C316 C317 21(3) . . . . ? N304 C308 C316 C415 151(3) . . . . ? N304 C308 C316 C315 -152(2) . . . . ? N321 C360 C357 C356 -1(3) . . . . ? N321 C360 C357 C358 179(2) . . . . ? N322 C362 C370 C369 179.6(19) . . . . ? N322 C362 C370 C371 -2(3) . . . . ? N320 C362 C370 C369 -1(3) . . . . ? N320 C362 C370 C371 177(2) . . . . ? N320 C360 C357 C356 176(2) . . . . ? N320 C360 C357 C358 -4(3) . . . . ? N312 C336 C335 C334 -3(3) . . . . ? N307 C319 C320 C321 -3(3) . . . . ? N303 C307 C309 C313 -169.9(14) . . . . ? N303 C307 C309 C310 12(2) . . . . ? N324 C472 C371 C370 35(22) . . . . ? N324 C372 C371 C370 -15(9) . . . . ? N306 C314 C315 C316 13(5) . . . . ? N313 C341 C340 C339 4(4) . . . . ? N302 C308 C316 C317 -161.5(19) . . . . ? N302 C308 C316 C415 -31(4) . . . . ? N302 C308 C316 C315 26(3) . . . . ? N318 C350 C351 C352 2(3) . . . . ? N318 C354 C353 C352 2(3) . . . . ? N319 C355 C356 C357 -2(4) . . . . ? N319 C359 C358 C357 -4(4) . . . . ? N315 C343 C345 C349 -172.9(15) . . . . ? N315 C343 C345 C346 5(2) . . . . ? N317 C348 C349 C345 -4(3) . . . . ? N317 C347 C346 C345 5(4) . . . . ? C343 N316 C344 N314 3.7(19) . . . . ? C343 N316 C344 C352 177.7(11) . . . . ? C343 N315 C342 N314 -3(2) . . . . ? C343 N315 C342 C339 179.4(12) . . . . ? C343 C345 C349 C348 -175.4(14) . . . . ? C343 C345 C346 C347 175(2) . . . . ? C325 N309 C324 N308 2(2) . . . . ? C325 N309 C324 C321 -176.4(15) . . . . ? C325 N310 C326 N308 7(2) . . . . ? C325 N310 C326 C334 -173.6(14) . . . . ? C325 C327 C331 C330 -178.9(17) . . . . ? C325 C327 C328 C329 179.7(18) . . . . ? C326 N308 C324 N309 3(2) . . . . ? C326 N308 C324 C321 -179.3(15) . . . . ? C326 N310 C325 N309 -2(2) . . . . ? C326 N310 C325 C327 174.1(14) . . . . ? C326 C334 C335 C336 175.7(17) . . . . ? C326 C334 C333 C332 -173.3(18) . . . . ? C307 N304 C308 N302 -3(2) . . . . ? C307 N304 C308 C316 174.7(14) . . . . ? C307 N303 C306 N302 -2(3) . . . . ? C307 N303 C306 C303 179.9(16) . . . . ? C307 C309 C313 C312 -176.6(14) . . . . ? C307 C309 C310 C311 175.9(17) . . . . ? C321 C322 C323 N307 -6(3) . . . . ? C344 N316 C343 N315 -2.1(19) . . . . ? C344 N316 C343 C345 -176.5(11) . . . . ? C344 N314 C342 N315 5(2) . . . . ? C344 N314 C342 C339 -178.0(12) . . . . ? C344 C352 C351 C350 177.3(14) . . . . ? C344 C352 C353 C354 -179.1(16) . . . . ? C324 N309 C325 N310 -2(2) . . . . ? C324 N309 C325 C327 -178.2(14) . . . . ? C324 N308 C326 N310 -7(3) . . . . ? C324 N308 C326 C334 173.4(15) . . . . ? C324 C321 C322 C323 180.0(19) . . . . ? C324 C321 C320 C319 -175.9(16) . . . . ? C309 C313 C312 N305 2(2) . . . . ? C309 C310 C311 N305 -1(3) . . . . ? C308 N304 C307 N303 5(2) . . . . ? C308 N304 C307 C309 -174.6(13) . . . . ? C308 N302 C306 N303 3(3) . . . . ? C308 N302 C306 C303 -178.5(16) . . . . ? C308 C316 C317 C318 -177(2) . . . . ? C308 C316 C415 C414 173(4) . . . . ? C308 C316 C315 C314 173(3) . . . . ? C313 C309 C310 C311 -3(3) . . . . ? C339 C338 C337 N313 -4(3) . . . . ? C336 N312 C332 C333 0(3) . . . . ? C334 C333 C332 N312 -3(3) . . . . ? C348 N317 C347 C346 -1(4) . . . . ? C319 N307 C323 C322 3(3) . . . . ? C327 C331 C330 N311 -1(3) . . . . ? C327 C328 C329 N311 0(4) . . . . ? C331 C327 C328 C329 2(3) . . . . ? C335 C334 C333 C332 2(3) . . . . ? C316 C317 C318 N306 -5(4) . . . . ? C316 C415 C414 N306 16(8) . . . . ? C363 C364 C365 N323 3(3) . . . . ? C363 C367 C366 N323 -2(4) . . . . ? C362 N322 C361 N321 8(3) . . . . ? C362 N322 C361 C363 -172.2(17) . . . . ? C362 N320 C360 N321 2(3) . . . . ? C362 N320 C360 C357 -174.8(18) . . . . ? C362 C370 C369 C368 -178.8(19) . . . . ? C362 C370 C371 C472 165(10) . . . . ? C362 C370 C371 C372 -172(4) . . . . ? C361 N321 C360 N320 1(3) . . . . ? C361 N321 C360 C357 177.3(18) . . . . ? C361 N322 C362 N320 -5(3) . . . . ? C361 N322 C362 C370 174.0(17) . . . . ? C361 C363 C364 C365 -178.2(19) . . . . ? C361 C363 C367 C366 178(2) . . . . ? N301 C301 C302 C303 -3(4) . . . . ? N301 C305 C304 C303 0(5) . . . . ? C360 N321 C361 N322 -6(3) . . . . ? C360 N321 C361 C363 174.0(18) . . . . ? C360 N320 C362 N322 0(3) . . . . ? C360 N320 C362 C370 -178.5(17) . . . . ? C360 C357 C356 C355 -177(2) . . . . ? C360 C357 C358 C359 180(2) . . . . ? C322 C321 C324 N309 174.0(17) . . . . ? C322 C321 C324 N308 -4(3) . . . . ? C322 C321 C320 C319 0(3) . . . . ? C350 N318 C354 C353 -6(3) . . . . ? C312 N305 C311 C310 5(3) . . . . ? C320 C321 C324 N309 -10(3) . . . . ? C320 C321 C324 N308 171.6(16) . . . . ? C320 C321 C322 C323 4(3) . . . . ? C370 C369 C368 N324 -5(3) . . . . ? C310 C309 C313 C312 2(2) . . . . ? C349 C345 C346 C347 -7(3) . . . . ? O2A C8A C9A C10A 180(2) . . . . ? C306 N303 C307 N304 -3(2) . . . . ? C306 N303 C307 C309 176.8(14) . . . . ? C306 N302 C308 N304 -1(2) . . . . ? C306 N302 C308 C316 -178.4(16) . . . . ? C306 C303 C302 C301 -177(2) . . . . ? C306 C303 C304 C305 178(3) . . . . ? C364 C363 C361 N321 -9(3) . . . . ? C364 C363 C361 N322 171.1(19) . . . . ? C364 C363 C367 C366 0(3) . . . . ? C351 C352 C344 N316 175.4(13) . . . . ? C351 C352 C344 N314 -10(2) . . . . ? C351 C352 C353 C354 4(3) . . . . ? C328 C327 C331 C330 -1(3) . . . . ? C355 N319 C359 C358 4(3) . . . . ? C369 C370 C371 C472 -16(10) . . . . ? C369 C370 C371 C372 7(5) . . . . ? C359 N319 C355 C356 -1(3) . . . . ? C329 N311 C330 C331 3(3) . . . . ? C323 N307 C319 C320 1(3) . . . . ? C354 N318 C350 C351 4(3) . . . . ? O3A C12A C7A C4A 0(3) . . . . ? O3A C12A C7A C8A -178(2) . . . . ? O3A C12A C11A C10A 178(2) . . . . ? C342 N314 C344 N316 -5(2) . . . . ? C342 N314 C344 C352 -178.9(12) . . . . ? C342 N315 C343 N316 1.9(19) . . . . ? C342 N315 C343 C345 176.2(12) . . . . ? C342 C339 C338 C337 -178.0(18) . . . . ? C342 C339 C340 C341 178(2) . . . . ? C333 C334 C335 C336 0(3) . . . . ? C356 C357 C358 C359 0(4) . . . . ? C353 C352 C344 N316 -1(2) . . . . ? C353 C352 C344 N314 173.3(16) . . . . ? C353 C352 C351 C350 -6(2) . . . . ? C332 N312 C336 C335 2(3) . . . . ? C365 N323 C366 C367 5(3) . . . . ? C358 C357 C356 C355 2(4) . . . . ? C368 N324 C472 C371 -38(23) . . . . ? C368 N324 C372 C371 13(10) . . . . ? C330 N311 C329 C328 -2(3) . . . . ? C341 N313 C337 C338 5(3) . . . . ? C338 C339 C342 N314 161.4(17) . . . . ? C338 C339 C342 N315 -21(2) . . . . ? C338 C339 C340 C341 -3(3) . . . . ? C367 C363 C361 N321 173(2) . . . . ? C367 C363 C361 N322 -7(3) . . . . ? C367 C363 C364 C365 0(3) . . . . ? C301 N301 C305 C304 -3(5) . . . . ? C311 N305 C312 C313 -5(2) . . . . ? C317 C316 C415 C414 -49(5) . . . . ? C317 C316 C315 C314 0(4) . . . . ? C366 N323 C365 C364 -5(3) . . . . ? C318 N306 C414 C415 28(6) . . . . ? C318 N306 C314 C315 -23(4) . . . . ? C340 C339 C342 N314 -20(2) . . . . ? C340 C339 C342 N315 157.7(17) . . . . ? C340 C339 C338 C337 3(3) . . . . ? C12A C7A C4A C5A -70(3) . . . . ? C12A C7A C4A C3A 106(2) . . . . ? C12A C7A C8A O2A 177(2) . . . . ? C12A C7A C8A C9A -2(4) . . . . ? C12A C11A C10A C9A 3(4) . . . . ? C337 N313 C341 C340 -4(4) . . . . ? C302 C303 C306 N303 -17(3) . . . . ? C302 C303 C306 N302 164(2) . . . . ? C302 C303 C304 C305 1(4) . . . . ? C7A C12A C11A C10A -6(4) . . . . ? C7A C4A C5A C6A 176.5(15) . . . . ? C7A C4A C5A C13A 0(2) . . . . ? C7A C4A C3A C2A -176.7(14) . . . . ? C7A C8A C9A C10A -1(4) . . . . ? C347 N317 C348 C349 1(3) . . . . ? C4A C7A C8A O2A -1(3) . . . . ? C4A C7A C8A C9A 180(2) . . . . ? C4A C5A C6A C1A 0.0 . . . . ? C4A C5A C13A O1A -159.3(17) . . . . ? C5A C4A C3A C2A 0.0 . . . . ? C5A C6A C1A C2A 0.0 . . . . ? C6A C5A C13A O1A 25(3) . . . . ? C6A C1A C2A C3A 0.0 . . . . ? C1A C2A C3A C4A 0.0 . . . . ? C3A C4A C5A C6A 0.0 . . . . ? C3A C4A C5A C13A -176(2) . . . . ? C472 N324 C368 C369 23(12) . . . . ? C11A C12A C7A C4A -176(2) . . . . ? C11A C12A C7A C8A 6(4) . . . . ? C11A C10A C9A C8A 1(4) . . . . ? C305 N301 C301 C302 4(4) . . . . ? C8A C7A C4A C5A 108(2) . . . . ? C8A C7A C4A C3A -75(3) . . . . ? C346 C345 C349 C348 7(3) . . . . ? C304 C303 C306 N303 166(2) . . . . ? C304 C303 C306 N302 -13(3) . . . . ? C304 C303 C302 C301 0(4) . . . . ? C14A O2A C8A C7A -174(2) . . . . ? C14A O2A C8A C9A 5(4) . . . . ? C415 C316 C317 C318 45(3) . . . . ? C13A C5A C6A C1A 176(2) . . . . ? C15A O3A C12A C7A -177(3) . . . . ? C15A O3A C12A C11A -1(4) . . . . ? Zn43 N305 C312 C313 169.2(12) 4 . . . ? Zn43 N305 C311 C310 -170.1(16) 4 . . . ? Zn43 N311 C329 C328 -180.0(17) . . . . ? Zn43 N311 C330 C331 -179.1(17) . . . . ? Zn46 N318 C350 C351 -172.6(13) . . . . ? Zn46 N318 C354 C353 171.0(16) . . . . ? Zn46 N319 C355 C356 172(2) . . . . ? Zn46 N319 C359 C358 -168.1(18) . . . . ? Zn35 N324 C368 C369 179.6(17) 4_666 . . . ? Zn35 N324 C372 C371 -169(5) 4_666 . . . ? Zn35 N317 C348 C349 168.3(13) . . . . ? Zn35 N317 C347 C346 -171(2) . . . . ? Zn32 N307 C319 C320 -174.1(14) . . . . ? Zn32 N307 C323 C322 178.7(17) . . . . ? Zn32 N306 C318 C317 179.8(17) . . . . ? Zn32 N306 C414 C415 175(4) . . . . ? Zn41 N323 C365 C364 -176.7(17) 1_566 . . . ? Zn41 N323 C366 C367 175.2(19) 1_566 . . . ? Zn41 N301 C301 C302 178(2) . . . . ? Zn41 N301 C305 C304 -176(2) . . . . ? C414 N306 C318 C317 -34(4) . . . . ? C314 N306 C318 C317 18(3) . . . . ? C315 C316 C317 C318 -4(4) . . . . ? Zn42 N307 C319 C320 -174.5(15) . . . . ? Zn42 N307 C323 C322 179.2(17) . . . . ? Zn42 N306 C318 C317 -179.8(17) . . . . ? Zn42 N306 C314 C315 174(3) . . . . ? Zn34 N312 C336 C335 179.7(15) . . . . ? Zn34 N312 C332 C333 -177.2(16) . . . . ? Zn34 N313 C341 C340 177(2) . . . . ? Zn34 N313 C337 C338 -176.8(17) . . . . ? C372 N324 C368 C369 -2(6) . . . . ? C371 C370 C369 C368 2(3) . . . . ? C810 C811 C812 C807 46(5) . . . . ? C811 C810 C809 C808 52(5) . . . . ? C811 C812 C807 C808 -48(5) . . . . ? C812 C807 C808 C809 52(5) . . . . ? C807 C808 C809 C810 -54(5) . . . . ? C809 C810 C811 C812 -49(5) . . . . ? C4B C5B C6B C1B 0.0 . . . . ? C4B C5B C13B O1B -60(7) . . . . ? C4B C7B C8B C9B 170(4) . . . . ? C4B C7B C8B O2B -11(5) . . . . ? C4B C7B C12B C11B -170(4) . . . . ? C4B C7B C12B O3B 7(5) . . . . ? C5B C4B C3B C2B 0.0 . . . . ? C5B C4B C7B C8B 103(4) . . . . ? C5B C4B C7B C12B -87(4) . . . . ? C5B C6B C1B C2B 0.0 . . . . ? C6B C5B C13B O1B 120(6) . . . . ? C6B C1B C2B C3B 0.0 . . . . ? C1B C2B C3B C4B 0.0 . . . . ? C3B C4B C5B C6B 0.0 . . . . ? C3B C4B C5B C13B 180(3) . . . . ? C3B C4B C7B C8B -81(4) . . . . ? C3B C4B C7B C12B 89(3) . . . . ? C7B C4B C5B C6B 176(4) . . . . ? C7B C4B C5B C13B -4(4) . . . . ? C7B C4B C3B C2B -176(4) . . . . ? C7B C8B C9B C10B 0.0 . . . . ? C7B C8B O2B C14B -163(10) . . . . ? C7B C12B O3B C15B -179(9) . . . . ? C8B C7B C12B C11B 0.0 . . . . ? C8B C7B C12B O3B 177(4) . . . . ? C8B C9B C10B C11B 0.0 . . . . ? C9B C8B O2B C14B 16(10) . . . . ? C9B C10B C11B C12B 0.0 . . . . ? C10B C11B C12B C7B 0.0 . . . . ? C10B C11B C12B O3B -177(4) . . . . ? C11B C12B O3B C15B -2(10) . . . . ? C12B C7B C8B C9B 0.0 . . . . ? C12B C7B C8B O2B 179(3) . . . . ? O2B C8B C9B C10B -179(3) . . . . ? C816 C815 C814 C813 54(5) . . . . ? C815 C816 C817 C818 58(5) . . . . ? C815 C814 C813 C818 -53(5) . . . . ? C814 C813 C818 C817 55(5) . . . . ? C813 C818 C817 C816 -57(5) . . . . ? C817 C816 C815 C814 -56(5) . . . . ? Zn12 N312 C336 C335 -171(2) . . . . ? Zn12 N312 C332 C333 165(4) . . . . ? Zn12 N313 C341 C340 161(3) . . . . ? Zn12 N313 C337 C338 -149(3) . . . . ? C802 C803 C804 C805 51(5) . . . . ? C803 C802 C801 C806 55(5) . . . . ? C803 C804 C805 C806 -51(5) . . . . ? C804 C805 C806 C801 54(4) . . . . ? C805 C806 C801 C802 -56(4) . . . . ? C801 C802 C803 C804 -53(5) . . . . ? C13B C5B C6B C1B -180(3) . . . . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 1.0014 0.0002 -1.0005 0.0598 -0.0008 -0.0093 -1.0014 -0.0002 1.0005 -0.0598 0.0008 0.0093 -0.9991 1.9986 1.0007 -0.0520 0.2029 0.0425 0.9991 -1.9986 -1.0007 0.0520 -0.2029 -0.0425 0.9979 -0.0007 2.0016 -0.0038 -0.0182 0.1115 -0.9979 0.0007 -2.0016 0.0038 0.0182 -0.1115 1.0025 0.9997 -1.0004 0.0636 0.1003 0.0073 -1.0025 -0.9997 1.0004 -0.0636 -0.1003 -0.0073 2.0004 -0.9993 -1.0004 0.0945 -0.1084 0.0050 -2.0016 0.9990 2.0011 -0.1157 0.1026 0.0352 -0.9990 0.0004 -1.0009 -0.0174 0.0124 -0.0712 1.0002 -0.0001 0.0002 0.0386 -0.0066 0.0309