#------------------------------------------------------------------------------ #$Date: 2026-05-07 23:58:41 +0100 (Thu, 07 May 2026) $ #$Revision: 305892 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/09/7720995.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7720995 loop_ _publ_author_name 'Vosegaard, Emilie' 'Mamakhel, Aref' 'Iversen, Bo Brummerstedt' _publ_section_title ; Hybrid organic-inorganic polyoxovanadates with [M(en) n ] (M=Co, Ni, Cu, Zn) displaying (V 4 O 13 ), (V 15 O 36 ) or (V 18 O 42 ) morphologies ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT00188B _journal_year 2026 _chemical_formula_moiety '2(C6 H25 N6 Zn), O36 V15, Cl, 5.626(H2 O), C2 H10 N2' _chemical_formula_sum 'C14 H71.25 Cl N14 O41.63 V15 Zn2' _chemical_formula_weight 2032.41 _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _atom_sites_solution_hydrogens mixed _audit_creation_date 2026-03-16 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2026-03-19 deposited with the CCDC. 2026-05-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 22.3104(3) _cell_length_b 21.9677(3) _cell_length_c 23.8601(3) _cell_measurement_reflns_used 31159 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.5380 _cell_measurement_theta_min 2.5100 _cell_volume 11694.0(3) _computing_cell_refinement 'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)' _computing_data_collection 'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)' _computing_data_reduction 'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type 'HyPix-Arc 100' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -1.00 24.00 1.00 30.00 -- -2.27 24.00-152.00 25 2 \w -72.00 -46.00 1.00 30.00 -- 2.66 -57.00 0.00 26 3 \w -42.00 22.00 1.00 30.00 -- 2.66 -57.00 0.00 64 4 \w -24.00 28.00 1.00 30.00 -- 2.66 77.00-180.00 52 5 \w -16.00 9.00 1.00 30.00 -- 2.66 100.00 3.00 25 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix-Arc 100' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0357 _diffrn_reflns_av_unetI/netI 0.0218 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 78639 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.372 _diffrn_reflns_theta_min 2.146 _exptl_absorpt_coefficient_mu 3.231 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.658 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour black _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 2.309 _exptl_crystal_description cube _exptl_crystal_F_000 8066 _exptl_crystal_size_max 0.156 _exptl_crystal_size_mid 0.091 _exptl_crystal_size_min 0.083 _refine_diff_density_max 2.702 _refine_diff_density_min -1.900 _refine_diff_density_rms 0.128 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.039 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 835 _refine_ls_number_reflns 11948 _refine_ls_number_restraints 41 _refine_ls_restrained_S_all 1.043 _refine_ls_R_factor_all 0.0455 _refine_ls_R_factor_gt 0.0389 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+57.5071P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1000 _refine_ls_wR_factor_ref 0.1033 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10501 _reflns_number_total 11948 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00188b2.cif _cod_data_source_block znv-1-2_res08 _cod_database_code 7720995 _shelx_shelxl_version_number 2019/1 _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 0.775 _shelx_estimated_absorpt_t_min 0.633 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H,H) groups, All N(H,H) groups, All N(H,H,H) groups At 1.5 times of: All O(H,H) groups 2. Restrained distances N01M-C3A \\sim N01M-C3B with sigma of 0.02 N01T-C1 \\sim N01T-C1A with sigma of 0.02 C1-C3A \\sim C1A-C3B with sigma of 0.02 N01M-C1 \\sim N01M-C1A with sigma of 0.04 N01T-C3A \\sim N01T-C3B with sigma of 0.04 3. Uiso/Uaniso restraints and constraints C1 \\sim C3B \\sim C3A \\sim C1A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A 4. Others Sof(O02E)=Sof(H4)=Sof(HI)=FVAR(1) Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=1-FVAR(2) Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=FVAR(2) 5.a Free rotating group: O01J(H01Z,H), O01K(H01,HA), O01R(H1,HB), O01S(H2,HC), O01Y(H3,HF), O02E(H4,HI) 5.b Secondary CH2 refined with riding coordinates: N01L(H01A,H01B), N01M(H01C,H01D), N01N(H01L,H01M), N01O(H01N,H01O), N01Q(H01P, H01Q), N01T(H01H,H01I), N01U(H01R,H01S), N01V(H01J,H01K), N01Z(H01W,H01X), C020(H02A,H02B), C022(H02C,H02D), C023(H02K,H02L), N024(H02E,H02F), C025(H02G, H02H), C026(H02M,H02N), C027(H02O,H02P), C028(H02Q,H02R), C029(H02S,H02T), C02A(H02U,H02V), C02B(H02I,H02J), C02C(H02Z,HG), C02D(H02,HH), C1(H1A,H1B), C3A(H3AA,H3AB), C1A(H1AA,H1AB), C3B(H3BA,H3BB) 5.c Idealised Me refined as rotating group: N01P(H01E,H01F,H01G), N01W(H01Y,HD,HE), N01X(H01T,H01U,H01V), N021(H02W,H02X, H02Y) ; _shelx_res_file ; TITL znv-1-2_res08_a.res in Pbca znv-1-2_res08.res created by SHELXL-2019/1 at 21:20:36 on 16-Mar-2026 REM Old TITL ZnV-1-2_res08 in Pbca REM SHELXT solution in Pbca: R1 0.073, Rweak 0.003, Alpha 0.022 REM 0.660 for 965 systematic absences, Orientation as input REM Formula found by SHELXT: C17 N10 O43 Cl V15 Zn2 rem SIMU 0.02 0.04 2 C1 C3B C3A C1A CELL 0.71073 22.3104 21.9677 23.8601 90 90 90 ZERR 8 0.0003 0.0003 0.0003 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H Cl N O V Zn UNIT 112 570.01 8 112 333.01 120 16 SADI N01M C3A N01M C3B SADI N01T C1 N01T C1A SADI C1 C3A C1A C3B SADI 0.04 N01M C1 N01M C1A SADI 0.04 N01T C3A N01T C3B SIMU 0.04 0.08 1.7 C1 C3B C3A C1A L.S. 10 PLAN 21 SIZE 0.083 0.091 0.156 TEMP -173(2) CONF list 4 MORE -1 BOND $H fmap 2 53 acta REM REM REM WGHT 0.049100 57.507099 FVAR 0.06578 0.62588 0.46753 ZN01 7 0.527609 -0.105547 0.645713 11.00000 0.01254 0.01552 = 0.02511 0.00118 -0.00153 -0.00169 ZN02 7 0.579601 0.560623 0.619129 11.00000 0.02630 0.01747 = 0.02341 -0.00424 -0.00524 0.00460 V003 6 0.710767 0.125753 0.602313 11.00000 0.00811 0.00577 = 0.00845 -0.00014 -0.00040 0.00126 V004 6 0.703544 0.373833 0.602015 11.00000 0.00824 0.00608 = 0.00958 0.00017 0.00045 -0.00039 V005 6 0.568402 0.369694 0.682137 11.00000 0.00898 0.00679 = 0.00783 -0.00052 0.00016 0.00089 V006 6 0.567464 0.118300 0.534566 11.00000 0.00987 0.00788 = 0.00784 -0.00110 -0.00137 -0.00135 V007 6 0.560184 0.367815 0.530985 11.00000 0.00960 0.00740 = 0.00796 0.00096 -0.00092 0.00128 V008 6 0.576116 0.120626 0.683753 11.00000 0.00914 0.00784 = 0.00785 0.00059 0.00009 -0.00110 V009 6 0.762040 0.251149 0.597783 11.00000 0.00716 0.00870 = 0.01047 -0.00020 0.00022 0.00016 V00A 6 0.681348 0.173507 0.488476 11.00000 0.01106 0.01106 = 0.00788 -0.00202 0.00080 0.00081 V00B 6 0.482993 0.158431 0.612847 11.00000 0.00927 0.01039 = 0.01092 0.00108 -0.00170 -0.00233 V00C 6 0.676031 0.326409 0.488540 11.00000 0.01200 0.01013 = 0.00826 0.00177 0.00134 -0.00077 V00D 6 0.685941 0.331920 0.712248 11.00000 0.01034 0.01091 = 0.01064 -0.00273 0.00011 -0.00125 V00E 6 0.472725 0.311879 0.611543 11.00000 0.00731 0.01265 = 0.01041 0.00132 -0.00006 0.00150 V00F 6 0.535206 0.242121 0.488721 11.00000 0.01167 0.01097 = 0.00891 -0.00062 -0.00228 0.00029 V00G 6 0.548511 0.244114 0.728346 11.00000 0.01097 0.01034 = 0.00757 0.00062 0.00195 0.00028 V00H 6 0.694761 0.178420 0.716511 11.00000 0.00932 0.01291 = 0.00763 0.00087 -0.00088 0.00039 CL0I 3 0.612621 0.244224 0.605721 11.00000 0.01357 0.01075 = 0.01591 -0.00004 0.00072 0.00038 O00J 5 0.604427 0.312953 0.732851 11.00000 0.01089 0.00978 = 0.01073 0.00046 0.00102 0.00031 O00K 5 0.536595 0.376692 0.608863 11.00000 0.00962 0.00893 = 0.01019 0.00115 -0.00143 0.00193 O00L 5 0.611109 0.181362 0.732762 11.00000 0.01090 0.01239 = 0.00924 -0.00209 0.00052 -0.00035 O00M 5 0.596779 0.177231 0.479389 11.00000 0.01190 0.01235 = 0.01069 0.00129 0.00000 0.00065 O00N 5 0.659415 0.112656 0.666092 11.00000 0.01076 0.01019 = 0.00989 0.00175 0.00004 0.00070 O00O 5 0.733385 0.315414 0.547557 11.00000 0.00992 0.01051 = 0.01042 -0.00024 0.00096 0.00150 O00P 5 0.497518 0.306059 0.535416 11.00000 0.00930 0.01299 = 0.00917 0.00019 -0.00171 -0.00036 O00Q 5 0.735178 0.186034 0.547817 11.00000 0.01050 0.00839 = 0.00934 0.00098 -0.00062 -0.00079 O00R 5 0.644482 0.382482 0.544710 11.00000 0.01157 0.00879 = 0.01194 0.00084 -0.00084 0.00047 O00S 5 0.652132 0.109744 0.543719 11.00000 0.01167 0.00916 = 0.01144 -0.00130 -0.00118 -0.00048 O00T 5 0.506943 0.307213 0.684934 11.00000 0.01042 0.01150 = 0.01150 0.00108 0.00242 -0.00138 O00U 5 0.592328 0.309264 0.477477 11.00000 0.01377 0.01296 = 0.00992 -0.00093 -0.00068 0.00196 O00V 5 0.645575 0.388141 0.657365 11.00000 0.00969 0.01034 = 0.01330 -0.00146 -0.00091 0.00013 O00W 5 0.743317 0.186991 0.653163 11.00000 0.01038 0.01042 = 0.01079 0.00062 -0.00205 -0.00114 O00X 5 0.738283 0.315189 0.650622 11.00000 0.00993 0.01073 = 0.01136 -0.00101 0.00013 0.00004 O00Y 5 0.512253 0.177928 0.686042 11.00000 0.01130 0.01192 = 0.01112 0.00017 -0.00075 0.00052 O00Z 5 0.503523 0.175343 0.536168 11.00000 0.01030 0.01416 = 0.01275 -0.00008 -0.00099 0.00043 O010 5 0.554080 0.102133 0.610129 11.00000 0.01250 0.00984 = 0.01137 0.00028 -0.00156 -0.00079 O011 5 0.706446 0.252643 0.740300 11.00000 0.01222 0.01244 = 0.01175 0.00007 -0.00145 -0.00008 O012 5 0.693274 0.247040 0.461474 11.00000 0.01664 0.01084 = 0.01224 0.00151 0.00017 0.00083 O013 5 0.447000 0.237114 0.613536 11.00000 0.01049 0.01342 = 0.01362 0.00099 0.00168 -0.00165 O014 5 0.755845 0.067966 0.599221 11.00000 0.01506 0.00967 = 0.01514 0.00045 0.00163 0.00306 O015 5 0.544473 0.428275 0.716459 11.00000 0.01345 0.01185 = 0.01358 -0.00174 0.00102 0.00147 O016 5 0.534802 0.427242 0.498292 11.00000 0.01647 0.01441 = 0.01352 0.00404 -0.00068 0.00336 O017 5 0.834584 0.251504 0.592098 11.00000 0.01168 0.01326 = 0.01752 -0.00119 -0.00013 -0.00058 O018 5 0.745756 0.434309 0.600040 11.00000 0.01273 0.01252 = 0.01516 0.00020 0.00118 -0.00298 O019 5 0.495859 0.239947 0.432316 11.00000 0.01861 0.01700 = 0.01607 -0.00135 -0.00261 0.00137 O01A 5 0.518400 0.240186 0.790022 11.00000 0.01684 0.01515 = 0.01625 0.00023 0.00320 0.00078 O01B 5 0.716769 0.374727 0.758508 11.00000 0.01914 0.01521 = 0.01793 -0.00535 -0.00133 -0.00232 O01C 5 0.558000 0.063716 0.723992 11.00000 0.01858 0.01274 = 0.01308 0.00307 0.00206 -0.00250 O01D 5 0.726998 0.136473 0.763055 11.00000 0.01534 0.01745 = 0.01315 0.00185 -0.00203 0.00028 O01E 5 0.544950 0.058613 0.501344 11.00000 0.01854 0.01234 = 0.01404 -0.00296 -0.00375 -0.00227 O01F 5 0.412872 0.353106 0.615148 11.00000 0.01163 0.01666 = 0.02157 0.00202 0.00122 0.00404 O01G 5 0.710635 0.129312 0.441540 11.00000 0.01908 0.01623 = 0.01377 -0.00286 0.00190 0.00187 O01H 5 0.702170 0.368613 0.437539 11.00000 0.02047 0.01716 = 0.01507 0.00434 0.00172 -0.00282 O01I 5 0.425722 0.113927 0.616835 11.00000 0.01282 0.01446 = 0.02298 0.00296 -0.00265 -0.00495 AFIX 6 O01J 5 0.305177 0.495589 0.805083 11.00000 0.03295 0.01657 = 0.02043 -0.00477 0.00762 -0.00511 H01Z 2 0.313766 0.532050 0.816982 11.00000 -1.50000 H 2 0.281629 0.480689 0.830774 11.00000 -1.50000 AFIX 6 O01K 5 0.381044 0.710479 0.639588 11.00000 0.03235 0.05544 = 0.01896 -0.00205 -0.00364 -0.00624 H01 2 0.401640 0.694804 0.612143 11.00000 -1.50000 HA 2 0.408027 0.723091 0.663277 11.00000 -1.50000 AFIX 0 N01L 4 0.440207 -0.138051 0.646286 11.00000 0.01597 0.01554 = 0.01948 0.00224 0.00119 -0.00061 AFIX 23 H01A 2 0.432958 -0.158446 0.613788 11.00000 -1.20000 H01B 2 0.435681 -0.164724 0.675158 11.00000 -1.20000 AFIX 0 N01M 4 0.576064 -0.187200 0.663327 11.00000 0.01641 0.01818 = 0.01782 -0.00094 0.00204 0.00244 AFIX 23 H01C 2 0.552402 -0.214805 0.681192 11.00000 -1.20000 H01D 2 0.590483 -0.204201 0.631268 11.00000 -1.20000 AFIX 0 N01N 4 0.630375 0.521184 0.550162 11.00000 0.02206 0.01083 = 0.02751 -0.00070 -0.00531 -0.00100 AFIX 23 H01L 2 0.670060 0.519719 0.558870 11.00000 -1.20000 H01M 2 0.617448 0.482683 0.542957 11.00000 -1.20000 AFIX 0 N01O 4 0.504375 0.507967 0.605514 11.00000 0.02024 0.02437 = 0.01482 0.00065 -0.00152 0.00436 AFIX 23 H01N 2 0.492592 0.515024 0.569584 11.00000 -1.20000 H01O 2 0.516455 0.468435 0.607042 11.00000 -1.20000 AFIX 0 N01P 4 0.692799 -0.004584 0.508752 11.00000 0.02067 0.01702 = 0.01575 -0.00187 0.00032 0.00123 AFIX 137 H01E 2 0.709637 -0.002305 0.474078 11.00000 -1.20000 H01F 2 0.721364 -0.014817 0.534294 11.00000 -1.20000 H01G 2 0.676728 0.032153 0.517959 11.00000 -1.20000 AFIX 0 N01Q 4 0.644605 0.531326 0.676049 11.00000 0.01950 0.02126 = 0.01989 0.00111 -0.00282 -0.00311 AFIX 23 H01P 2 0.643126 0.490032 0.678751 11.00000 -1.20000 H01Q 2 0.681525 0.541704 0.662954 11.00000 -1.20000 AFIX 6 O01R 5 0.874004 0.206559 0.988961 11.00000 0.02594 0.05481 = 0.03807 -0.01955 0.01418 -0.00598 H1 2 0.909152 0.223121 0.984998 11.00000 -1.50000 HB 2 0.853615 0.226597 1.013983 11.00000 -1.50000 AFIX 6 O01S 5 0.773901 0.461386 0.400951 11.00000 0.04940 0.03405 = 0.03362 0.00467 -0.00992 -0.01769 H2 2 0.755722 0.495048 0.409955 11.00000 -1.50000 HC 2 0.751159 0.430578 0.409683 11.00000 -1.50000 AFIX 0 N01T 4 0.576936 -0.075667 0.715331 11.00000 0.02623 0.02709 = 0.02965 -0.01519 0.00901 -0.00974 AFIX 23 H01H 2 0.606532 -0.050165 0.703609 11.00000 -1.20000 H01I 2 0.552413 -0.054378 0.738668 11.00000 -1.20000 AFIX 0 N01U 4 0.584940 0.637899 0.567851 11.00000 0.02734 0.01325 = 0.03700 -0.00237 -0.01044 0.00243 AFIX 23 H01R 2 0.547829 0.647313 0.554609 11.00000 -1.20000 H01S 2 0.598450 0.670071 0.588288 11.00000 -1.20000 AFIX 0 N01V 4 0.562819 -0.095125 0.566142 11.00000 0.02154 0.03658 = 0.02796 0.00853 -0.00878 -0.00954 AFIX 23 H01J 2 0.573077 -0.132320 0.552363 11.00000 -1.20000 H01K 2 0.534264 -0.079092 0.543256 11.00000 -1.20000 AFIX 0 N01W 4 0.730320 0.280595 0.850677 11.00000 0.04249 0.02747 = 0.01678 -0.00296 -0.00453 -0.00141 AFIX 137 H01Y 2 0.716848 0.265807 0.817353 11.00000 -1.20000 HD 2 0.719833 0.320470 0.853934 11.00000 -1.20000 HE 2 0.713668 0.258980 0.879244 11.00000 -1.20000 AFIX 0 N01X 4 0.372649 0.585997 0.671004 11.00000 0.02269 0.04271 = 0.01927 -0.00814 -0.00203 0.00819 AFIX 137 H01T 2 0.356218 0.623030 0.663519 11.00000 -1.20000 H01U 2 0.390262 0.586813 0.705396 11.00000 -1.20000 H01V 2 0.343445 0.557082 0.670564 11.00000 -1.20000 AFIX 6 O01Y 5 0.282941 0.496617 0.693914 11.00000 0.05538 0.06873 = 0.03315 -0.01092 -0.00686 0.02525 H3 2 0.288760 0.459077 0.683613 11.00000 -1.50000 HF 2 0.249377 0.495798 0.712367 11.00000 -1.50000 AFIX 0 N01Z 4 0.551080 0.614350 0.694646 11.00000 0.03494 0.03269 = 0.03437 -0.00968 0.00251 0.00439 AFIX 23 H01W 2 0.536950 0.651668 0.684669 11.00000 -1.20000 H01X 2 0.522342 0.594302 0.714441 11.00000 -1.20000 AFIX 0 C020 1 0.644654 -0.051826 0.508628 11.00000 0.02381 0.01801 = 0.01712 0.00144 -0.00306 -0.00274 AFIX 23 H02A 2 0.662038 -0.091869 0.498718 11.00000 -1.20000 H02B 2 0.614076 -0.041397 0.480134 11.00000 -1.20000 AFIX 0 N021 4 0.813589 0.173465 0.893602 11.00000 0.02443 0.04753 = 0.03728 -0.00829 0.00498 0.00187 AFIX 137 H02W 2 0.834342 0.138400 0.887620 11.00000 -1.20000 H02X 2 0.774435 0.164507 0.900400 11.00000 -1.20000 H02Y 2 0.829316 0.193327 0.923668 11.00000 -1.20000 AFIX 0 C022 1 0.615680 -0.055477 0.565600 11.00000 0.01397 0.02113 = 0.02266 0.00516 -0.00199 -0.00273 AFIX 23 H02C 2 0.645319 -0.071007 0.592969 11.00000 -1.20000 H02D 2 0.603734 -0.014068 0.577571 11.00000 -1.20000 AFIX 0 C023 1 0.626065 0.626689 0.520229 11.00000 0.02397 0.01882 = 0.03350 0.00834 -0.01745 -0.00437 AFIX 23 H02K 2 0.667844 0.635222 0.531793 11.00000 -1.20000 H02L 2 0.615852 0.654165 0.488757 11.00000 -1.20000 AFIX 0 N024 4 0.479356 -0.018484 0.642616 11.00000 0.02140 0.01206 = 0.16314 0.00188 -0.01436 -0.00493 AFIX 23 H02E 2 0.483585 0.001577 0.675749 11.00000 -1.20000 H02F 2 0.494620 0.005330 0.614865 11.00000 -1.20000 AFIX 0 C025 1 0.396508 -0.088369 0.652289 11.00000 0.01485 0.01965 = 0.04355 -0.00290 -0.00561 0.00211 AFIX 23 H02G 2 0.359791 -0.098943 0.631121 11.00000 -1.20000 H02H 2 0.385390 -0.084439 0.692294 11.00000 -1.20000 AFIX 0 C026 1 0.620570 0.560331 0.501274 11.00000 0.02382 0.02385 = 0.02483 0.00214 -0.00921 -0.00431 AFIX 23 H02M 2 0.580234 0.552880 0.485401 11.00000 -1.20000 H02N 2 0.650763 0.551370 0.472008 11.00000 -1.20000 AFIX 0 C027 1 0.450013 0.512768 0.640853 11.00000 0.02551 0.02687 = 0.02317 0.00286 -0.00030 0.00132 AFIX 23 H02O 2 0.461366 0.511707 0.680952 11.00000 -1.20000 H02P 2 0.423041 0.477936 0.633296 11.00000 -1.20000 AFIX 0 C028 1 0.418257 0.571457 0.627927 11.00000 0.02585 0.03956 = 0.02335 -0.00021 0.00186 0.00928 AFIX 23 H02Q 2 0.447923 0.604908 0.626029 11.00000 -1.20000 H02R 2 0.398588 0.568235 0.590853 11.00000 -1.20000 AFIX 0 C029 1 0.636158 0.557985 0.732016 11.00000 0.03949 0.04049 = 0.02505 -0.00381 -0.00834 -0.00325 AFIX 23 H02S 2 0.675456 0.562129 0.750905 11.00000 -1.20000 H02T 2 0.610675 0.530818 0.754999 11.00000 -1.20000 AFIX 0 C02A 1 0.606972 0.619502 0.727039 11.00000 0.03562 0.04969 = 0.02923 -0.02280 0.00202 -0.00272 AFIX 23 H02U 2 0.598104 0.635690 0.764864 11.00000 -1.20000 H02V 2 0.634614 0.648139 0.708108 11.00000 -1.20000 AFIX 0 C02B 1 0.418901 -0.030275 0.632420 11.00000 0.02923 0.01930 = 0.08385 0.01643 0.02198 0.00911 AFIX 23 H02I 2 0.411981 -0.027987 0.591490 11.00000 -1.20000 H02J 2 0.394925 0.002435 0.650083 11.00000 -1.20000 AFIX 0 C02C 1 0.817930 0.212696 0.843461 11.00000 0.01826 0.07505 = 0.02666 -0.00499 -0.00395 -0.00492 AFIX 23 H02Z 2 0.860288 0.214445 0.831204 11.00000 -1.20000 HG 2 0.794340 0.194144 0.812748 11.00000 -1.20000 AFIX 0 C02D 1 0.796258 0.274959 0.853112 11.00000 0.04118 0.05639 = 0.03502 0.01317 -0.00868 -0.02582 AFIX 23 H02 2 0.814124 0.302226 0.824611 11.00000 -1.20000 HH 2 0.810235 0.288805 0.890371 11.00000 -1.20000 AFIX 6 O02E 5 0.303562 0.406617 0.626514 21.00000 0.02339 0.05478 = 0.03830 -0.02480 -0.01190 0.01714 H4 2 0.279058 0.403881 0.598237 21.00000 -1.50000 HI 2 0.329058 0.377175 0.621371 21.00000 -1.50000 AFIX 0 PART 1 C1 1 0.602002 -0.123575 0.744281 31.00000 0.02873 0.03797 = 0.01109 0.01377 0.00226 -0.01293 AFIX 23 H1A 2 0.571262 -0.144390 0.767262 31.00000 -1.20000 H1B 2 0.634275 -0.108897 0.769347 31.00000 -1.20000 AFIX 0 C3A 1 0.626920 -0.166203 0.701023 31.00000 0.01383 0.01595 = 0.02883 0.00432 0.00037 -0.00124 AFIX 23 H3AA 2 0.645703 -0.201720 0.719564 31.00000 -1.20000 H3AB 2 0.657901 -0.145188 0.678484 31.00000 -1.20000 AFIX 0 PART 2 C1A 1 0.627930 -0.122678 0.726383 -31.00000 0.02921 0.01820 = 0.01678 0.01197 -0.00910 -0.00956 AFIX 23 H1AA 2 0.661996 -0.113937 0.701043 -31.00000 -1.20000 H1AB 2 0.642270 -0.118150 0.765427 -31.00000 -1.20000 AFIX 0 C3B 1 0.607353 -0.187295 0.717287 -31.00000 0.01892 0.02159 = 0.01615 0.00241 -0.00148 0.00040 AFIX 23 H3BA 2 0.642053 -0.215363 0.716260 -31.00000 -1.20000 H3BB 2 0.580021 -0.200216 0.747732 -31.00000 -1.20000 AFIX 0 HKLF 4 REM znv-1-2_res08_a.res in Pbca REM wR2 = 0.1033, GooF = S = 1.039, Restrained GooF = 1.043 for all data REM R1 = 0.0389 for 10501 Fo > 4sig(Fo) and 0.0455 for all 11948 data REM 835 parameters refined using 41 restraints END WGHT 0.0491 57.5252 REM Highest difference peak 2.702, deepest hole -1.900, 1-sigma level 0.128 Q1 1 0.6061 0.5800 0.5999 11.00000 0.05 2.70 Q2 1 0.5187 0.5801 0.6328 11.00000 0.05 1.80 Q3 1 0.9632 0.2391 0.9764 11.00000 0.05 1.44 Q4 1 0.4735 0.2379 0.7030 11.00000 0.05 1.42 Q5 1 0.5848 0.2411 0.4453 11.00000 0.05 1.37 Q6 1 0.6019 0.2419 0.7716 11.00000 0.05 1.19 Q7 1 0.7777 0.2561 0.6758 11.00000 0.05 0.94 Q8 1 0.7730 0.2586 0.5332 11.00000 0.05 0.88 Q9 1 0.4017 0.5201 0.6351 11.00000 0.05 0.82 Q10 1 0.4668 0.5588 0.6421 11.00000 0.05 0.76 Q11 1 0.4792 0.3404 0.6164 11.00000 0.05 0.71 Q12 1 0.4645 0.1811 0.6159 11.00000 0.05 0.66 Q13 1 0.6700 0.2406 0.5022 11.00000 0.05 0.66 Q14 1 0.5227 -0.0808 0.6573 11.00000 0.05 0.66 Q15 1 0.5599 -0.1021 0.6369 11.00000 0.05 0.61 Q16 1 0.5909 0.6434 0.6765 11.00000 0.05 0.59 Q17 1 0.7637 0.4772 0.3621 11.00000 0.05 0.55 Q18 1 0.4364 -0.0216 0.6618 11.00000 0.05 0.54 Q19 1 0.4818 -0.0209 0.6581 11.00000 0.05 0.54 Q20 1 0.8197 0.2438 0.9334 11.00000 0.05 0.54 Q21 1 0.5396 0.5201 0.6199 11.00000 0.05 0.50 ; _shelx_res_checksum 98471 _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 ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' 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 Zn01 Zn 0.52761(2) -0.10555(2) 0.64571(2) 0.01772(11) Uani 1 1 d . . . . . Zn02 Zn 0.57960(2) 0.56062(2) 0.61913(2) 0.02239(12) Uani 1 1 d . . . . . V003 V 0.71077(3) 0.12575(3) 0.60231(2) 0.00744(12) Uani 1 1 d . . . . . V004 V 0.70354(3) 0.37383(3) 0.60202(3) 0.00797(13) Uani 1 1 d . . . . . V005 V 0.56840(3) 0.36969(3) 0.68214(2) 0.00787(13) Uani 1 1 d . . . . . V006 V 0.56746(3) 0.11830(3) 0.53457(2) 0.00853(13) Uani 1 1 d . . . . . V007 V 0.56018(3) 0.36781(3) 0.53098(2) 0.00832(13) Uani 1 1 d . . . . . V008 V 0.57612(3) 0.12063(3) 0.68375(2) 0.00828(13) Uani 1 1 d . . . . . V009 V 0.76204(3) 0.25115(3) 0.59778(3) 0.00878(13) Uani 1 1 d . . . . . V00A V 0.68135(3) 0.17351(3) 0.48848(3) 0.01000(13) Uani 1 1 d . . . . . V00B V 0.48299(3) 0.15843(3) 0.61285(3) 0.01020(13) Uani 1 1 d . . . . . V00C V 0.67603(3) 0.32641(3) 0.48854(3) 0.01013(13) Uani 1 1 d . . . . . V00D V 0.68594(3) 0.33192(3) 0.71225(3) 0.01063(13) Uani 1 1 d . . . . . V00E V 0.47272(3) 0.31188(3) 0.61154(3) 0.01012(13) Uani 1 1 d . . . . . V00F V 0.53521(3) 0.24212(3) 0.48872(3) 0.01052(13) Uani 1 1 d . . . . . V00G V 0.54851(3) 0.24411(3) 0.72835(3) 0.00963(13) Uani 1 1 d . . . . . V00H V 0.69476(3) 0.17842(3) 0.71651(3) 0.00995(13) Uani 1 1 d . . . . . Cl0I Cl 0.61262(4) 0.24422(4) 0.60572(4) 0.01341(18) Uani 1 1 d . . . . . O00J O 0.60443(12) 0.31295(11) 0.73285(10) 0.0105(5) Uani 1 1 d . . . . . O00K O 0.53660(11) 0.37669(11) 0.60886(10) 0.0096(5) Uani 1 1 d . . . . . O00L O 0.61111(12) 0.18136(12) 0.73276(10) 0.0108(5) Uani 1 1 d . . . . . O00M O 0.59678(12) 0.17723(12) 0.47939(11) 0.0116(5) Uani 1 1 d . . . . . O00N O 0.65942(11) 0.11266(11) 0.66609(10) 0.0103(5) Uani 1 1 d . . . . . O00O O 0.73339(11) 0.31541(11) 0.54756(10) 0.0103(5) Uani 1 1 d . . . . . O00P O 0.49752(11) 0.30606(12) 0.53542(10) 0.0105(5) Uani 1 1 d . . . . . O00Q O 0.73518(11) 0.18603(11) 0.54782(10) 0.0094(5) Uani 1 1 d . . . . . O00R O 0.64448(12) 0.38248(11) 0.54471(11) 0.0108(5) Uani 1 1 d . . . . . O00S O 0.65213(12) 0.10974(11) 0.54372(10) 0.0108(5) Uani 1 1 d . . . . . O00T O 0.50694(11) 0.30721(12) 0.68493(11) 0.0111(5) Uani 1 1 d . . . . . O00U O 0.59233(12) 0.30926(12) 0.47748(11) 0.0122(5) Uani 1 1 d . . . . . O00V O 0.64558(12) 0.38814(12) 0.65737(11) 0.0111(5) Uani 1 1 d . . . . . O00W O 0.74332(12) 0.18699(11) 0.65316(10) 0.0105(5) Uani 1 1 d . . . . . O00X O 0.73828(11) 0.31519(12) 0.65062(10) 0.0107(5) Uani 1 1 d . . . . . O00Y O 0.51225(12) 0.17793(12) 0.68604(11) 0.0114(5) Uani 1 1 d . . . . . O00Z O 0.50352(12) 0.17534(12) 0.53617(11) 0.0124(5) Uani 1 1 d . . . . . O010 O 0.55408(12) 0.10213(12) 0.61013(10) 0.0112(5) Uani 1 1 d . . . . . O011 O 0.70645(12) 0.25264(12) 0.74030(11) 0.0121(5) Uani 1 1 d . . . . . O012 O 0.69327(12) 0.24704(12) 0.46147(11) 0.0132(5) Uani 1 1 d . . . . . O013 O 0.44700(12) 0.23711(12) 0.61354(11) 0.0125(5) Uani 1 1 d . . . . . O014 O 0.75585(12) 0.06797(12) 0.59922(11) 0.0133(5) Uani 1 1 d . . . . . O015 O 0.54447(12) 0.42828(12) 0.71646(11) 0.0130(5) Uani 1 1 d . . . . . O016 O 0.53480(12) 0.42724(12) 0.49829(11) 0.0148(6) Uani 1 1 d . . . . . O017 O 0.83458(12) 0.25150(12) 0.59210(12) 0.0142(6) Uani 1 1 d . . . . . O018 O 0.74576(12) 0.43431(12) 0.60004(11) 0.0135(5) Uani 1 1 d . . . . . O019 O 0.49586(13) 0.23995(13) 0.43232(12) 0.0172(6) Uani 1 1 d . . . . . O01A O 0.51840(13) 0.24019(12) 0.79002(12) 0.0161(6) Uani 1 1 d . . . . . O01B O 0.71677(13) 0.37473(13) 0.75851(12) 0.0174(6) Uani 1 1 d . . . . . O01C O 0.55800(13) 0.06372(12) 0.72399(11) 0.0148(6) Uani 1 1 d . . . . . O01D O 0.72700(12) 0.13647(13) 0.76306(11) 0.0153(6) Uani 1 1 d . . . . . O01E O 0.54495(12) 0.05861(12) 0.50134(11) 0.0150(6) Uani 1 1 d . . . . . O01F O 0.41287(12) 0.35311(13) 0.61515(12) 0.0166(6) Uani 1 1 d . . . . . O01G O 0.71064(13) 0.12931(12) 0.44154(11) 0.0164(6) Uani 1 1 d . . . . . O01H O 0.70217(13) 0.36861(13) 0.43754(12) 0.0176(6) Uani 1 1 d . . . . . O01I O 0.42572(12) 0.11393(13) 0.61683(12) 0.0168(6) Uani 1 1 d . . . . . O01J O 0.30518(15) 0.49559(14) 0.80508(13) 0.0233(7) Uani 1 1 d G . . . . H01Z H 0.313766 0.532050 0.816982 0.035 Uiso 1 1 d G U . . . H H 0.281629 0.480689 0.830774 0.035 Uiso 1 1 d G U . . . O01K O 0.38104(16) 0.71048(19) 0.63959(14) 0.0356(8) Uani 1 1 d G . . . . H01 H 0.401640 0.694804 0.612143 0.053 Uiso 1 1 d G U . . . HA H 0.408027 0.723091 0.663277 0.053 Uiso 1 1 d G U . . . N01L N 0.44021(15) -0.13805(16) 0.64629(14) 0.0170(7) Uani 1 1 d . . . . . H01A H 0.432958 -0.158446 0.613788 0.020 Uiso 1 1 calc R U . . . H01B H 0.435681 -0.164724 0.675158 0.020 Uiso 1 1 calc R U . . . N01M N 0.57606(15) -0.18720(16) 0.66333(14) 0.0175(7) Uani 1 1 d D . . . . H01C H 0.552402 -0.214805 0.681192 0.021 Uiso 1 1 calc R U . A 1 H01D H 0.590483 -0.204201 0.631268 0.021 Uiso 1 1 calc R U . A 1 N01N N 0.63038(17) 0.52118(15) 0.55016(15) 0.0201(7) Uani 1 1 d . . . . . H01L H 0.670060 0.519719 0.558870 0.024 Uiso 1 1 calc R U . . . H01M H 0.617448 0.482683 0.542957 0.024 Uiso 1 1 calc R U . . . N01O N 0.50438(16) 0.50797(17) 0.60551(14) 0.0198(7) Uani 1 1 d . . . . . H01N H 0.492592 0.515024 0.569584 0.024 Uiso 1 1 calc R U . . . H01O H 0.516455 0.468435 0.607042 0.024 Uiso 1 1 calc R U . . . N01P N 0.69280(16) -0.00458(16) 0.50875(14) 0.0178(7) Uani 1 1 d . . . . . H01E H 0.709637 -0.002305 0.474078 0.021 Uiso 1 1 calc R U . . . H01F H 0.721364 -0.014817 0.534294 0.021 Uiso 1 1 calc R U . . . H01G H 0.676728 0.032153 0.517959 0.021 Uiso 1 1 calc R U . . . N01Q N 0.64460(16) 0.53133(17) 0.67605(15) 0.0202(7) Uani 1 1 d . . . . . H01P H 0.643126 0.490032 0.678751 0.024 Uiso 1 1 calc R U . . . H01Q H 0.681525 0.541704 0.662954 0.024 Uiso 1 1 calc R U . . . O01R O 0.87400(16) 0.20656(19) 0.98896(16) 0.0396(9) Uani 1 1 d G . . . . H1 H 0.909152 0.223121 0.984998 0.059 Uiso 1 1 d G U . . . HB H 0.853615 0.226597 1.013983 0.059 Uiso 1 1 d G U . . . O01S O 0.77390(18) 0.46139(18) 0.40095(16) 0.0390(9) Uani 1 1 d G . . . . H2 H 0.755722 0.495048 0.409955 0.059 Uiso 1 1 d G U . . . HC H 0.751159 0.430578 0.409683 0.059 Uiso 1 1 d G U . . . N01T N 0.57694(18) -0.07567(18) 0.71533(16) 0.0277(9) Uani 1 1 d D . . . . H01H H 0.606532 -0.050165 0.703609 0.033 Uiso 1 1 calc R U . B 1 H01I H 0.552413 -0.054378 0.738668 0.033 Uiso 1 1 calc R U . B 1 N01U N 0.58494(18) 0.63790(16) 0.56785(17) 0.0259(8) Uani 1 1 d . . . . . H01R H 0.547829 0.647313 0.554609 0.031 Uiso 1 1 calc R U . . . H01S H 0.598450 0.670071 0.588288 0.031 Uiso 1 1 calc R U . . . N01V N 0.56282(18) -0.0951(2) 0.56614(17) 0.0287(9) Uani 1 1 d . . . . . H01J H 0.573077 -0.132320 0.552363 0.034 Uiso 1 1 calc R U . . . H01K H 0.534264 -0.079092 0.543256 0.034 Uiso 1 1 calc R U . . . N01W N 0.73032(19) 0.28060(19) 0.85068(16) 0.0289(9) Uani 1 1 d . . . . . H01Y H 0.716848 0.265807 0.817353 0.035 Uiso 1 1 calc R U . . . HD H 0.719833 0.320470 0.853934 0.035 Uiso 1 1 calc R U . . . HE H 0.713668 0.258980 0.879244 0.035 Uiso 1 1 calc R U . . . N01X N 0.37265(17) 0.5860(2) 0.67100(16) 0.0282(9) Uani 1 1 d . . . . . H01T H 0.356218 0.623030 0.663519 0.034 Uiso 1 1 calc R U . . . H01U H 0.390262 0.586813 0.705396 0.034 Uiso 1 1 calc R U . . . H01V H 0.343445 0.557082 0.670564 0.034 Uiso 1 1 calc R U . . . O01Y O 0.2829(2) 0.4966(2) 0.69391(17) 0.0524(11) Uani 1 1 d G . . . . H3 H 0.288760 0.459077 0.683613 0.079 Uiso 1 1 d G U . . . HF H 0.249377 0.495798 0.712367 0.079 Uiso 1 1 d G U . . . N01Z N 0.5511(2) 0.6143(2) 0.69465(18) 0.0340(10) Uani 1 1 d . . . . . H01W H 0.536950 0.651668 0.684669 0.041 Uiso 1 1 calc R U . . . H01X H 0.522342 0.594302 0.714441 0.041 Uiso 1 1 calc R U . . . C020 C 0.6447(2) -0.05183(19) 0.50863(17) 0.0196(9) Uani 1 1 d . . . . . H02A H 0.662038 -0.091869 0.498718 0.024 Uiso 1 1 calc R U . . . H02B H 0.614076 -0.041397 0.480134 0.024 Uiso 1 1 calc R U . . . N021 N 0.8136(2) 0.1735(2) 0.89360(18) 0.0364(10) Uani 1 1 d . . . . . H02W H 0.834342 0.138400 0.887620 0.044 Uiso 1 1 calc R U . . . H02X H 0.774435 0.164507 0.900400 0.044 Uiso 1 1 calc R U . . . H02Y H 0.829316 0.193327 0.923668 0.044 Uiso 1 1 calc R U . . . C022 C 0.61568(18) -0.0555(2) 0.56560(18) 0.0193(8) Uani 1 1 d . . . . . H02C H 0.645319 -0.071007 0.592969 0.023 Uiso 1 1 calc R U . . . H02D H 0.603734 -0.014068 0.577571 0.023 Uiso 1 1 calc R U . . . C023 C 0.6261(2) 0.6267(2) 0.5202(2) 0.0254(10) Uani 1 1 d . . . . . H02K H 0.667844 0.635222 0.531793 0.031 Uiso 1 1 calc R U . . . H02L H 0.615852 0.654165 0.488757 0.031 Uiso 1 1 calc R U . . . N024 N 0.4794(2) -0.0185(2) 0.6426(3) 0.066(2) Uani 1 1 d . . . . . H02E H 0.483585 0.001577 0.675749 0.079 Uiso 1 1 calc R U . . . H02F H 0.494620 0.005330 0.614865 0.079 Uiso 1 1 calc R U . . . C025 C 0.3965(2) -0.0884(2) 0.6523(2) 0.0260(10) Uani 1 1 d . . . . . H02G H 0.359791 -0.098943 0.631121 0.031 Uiso 1 1 calc R U . . . H02H H 0.385390 -0.084439 0.692294 0.031 Uiso 1 1 calc R U . . . C026 C 0.6206(2) 0.5603(2) 0.50127(19) 0.0242(9) Uani 1 1 d . . . . . H02M H 0.580234 0.552880 0.485401 0.029 Uiso 1 1 calc R U . . . H02N H 0.650763 0.551370 0.472008 0.029 Uiso 1 1 calc R U . . . C027 C 0.4500(2) 0.5128(2) 0.64085(19) 0.0252(10) Uani 1 1 d . . . . . H02O H 0.461366 0.511707 0.680952 0.030 Uiso 1 1 calc R U . . . H02P H 0.423041 0.477936 0.633296 0.030 Uiso 1 1 calc R U . . . C028 C 0.4183(2) 0.5715(2) 0.6279(2) 0.0296(11) Uani 1 1 d . . . . . H02Q H 0.447923 0.604908 0.626029 0.036 Uiso 1 1 calc R U . . . H02R H 0.398588 0.568235 0.590853 0.036 Uiso 1 1 calc R U . . . C029 C 0.6362(3) 0.5580(2) 0.7320(2) 0.0350(12) Uani 1 1 d . . . . . H02S H 0.675456 0.562129 0.750905 0.042 Uiso 1 1 calc R U . . . H02T H 0.610675 0.530818 0.754999 0.042 Uiso 1 1 calc R U . . . C02A C 0.6070(2) 0.6195(3) 0.7270(2) 0.0382(13) Uani 1 1 d . . . . . H02U H 0.598104 0.635690 0.764864 0.046 Uiso 1 1 calc R U . . . H02V H 0.634614 0.648139 0.708108 0.046 Uiso 1 1 calc R U . . . C02B C 0.4189(2) -0.0303(2) 0.6324(3) 0.0441(15) Uani 1 1 d . . . . . H02I H 0.411981 -0.027987 0.591490 0.053 Uiso 1 1 calc R U . . . H02J H 0.394925 0.002435 0.650083 0.053 Uiso 1 1 calc R U . . . C02C C 0.8179(2) 0.2127(3) 0.8435(2) 0.0400(14) Uani 1 1 d . . . . . H02Z H 0.860288 0.214445 0.831204 0.048 Uiso 1 1 calc R U . . . HG H 0.794340 0.194144 0.812748 0.048 Uiso 1 1 calc R U . . . C02D C 0.7963(3) 0.2750(3) 0.8531(2) 0.0442(15) Uani 1 1 d . . . . . H02 H 0.814124 0.302226 0.824611 0.053 Uiso 1 1 calc R U . . . HH H 0.810235 0.288805 0.890371 0.053 Uiso 1 1 calc R U . . . O02E O 0.3036(3) 0.4066(3) 0.6265(3) 0.039(2) Uani 0.626(13) 1 d G . P . . H4 H 0.279058 0.403881 0.598237 0.058 Uiso 0.626(13) 1 d G U P . . HI H 0.329058 0.377175 0.621371 0.058 Uiso 0.626(13) 1 d G U P . . C1 C 0.6020(6) -0.1236(5) 0.7443(4) 0.026(3) Uani 0.468(17) 1 d D U P C 1 H1A H 0.571262 -0.144390 0.767262 0.031 Uiso 0.468(17) 1 calc R U P C 1 H1B H 0.634275 -0.108897 0.769347 0.031 Uiso 0.468(17) 1 calc R U P C 1 C3A C 0.6269(4) -0.1662(5) 0.7010(5) 0.020(3) Uani 0.468(17) 1 d D U P C 1 H3AA H 0.645703 -0.201720 0.719564 0.023 Uiso 0.468(17) 1 calc R U P C 1 H3AB H 0.657901 -0.145188 0.678484 0.023 Uiso 0.468(17) 1 calc R U P C 1 C1A C 0.6279(5) -0.1227(4) 0.7264(5) 0.021(3) Uani 0.532(17) 1 d D U P C 2 H1AA H 0.661996 -0.113937 0.701043 0.026 Uiso 0.532(17) 1 calc R U P C 2 H1AB H 0.642270 -0.118150 0.765427 0.026 Uiso 0.532(17) 1 calc R U P C 2 C3B C 0.6074(5) -0.1873(4) 0.7173(4) 0.019(2) Uani 0.532(17) 1 d D U P C 2 H3BA H 0.642053 -0.215363 0.716260 0.023 Uiso 0.532(17) 1 calc R U P C 2 H3BB H 0.580021 -0.200216 0.747732 0.023 Uiso 0.532(17) 1 calc R U P C 2 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 Zn01 0.0125(2) 0.0155(2) 0.0251(3) 0.00118(18) -0.00153(19) -0.00169(18) Zn02 0.0263(3) 0.0175(2) 0.0234(3) -0.0042(2) -0.0052(2) 0.0046(2) V003 0.0081(3) 0.0058(3) 0.0085(3) -0.0001(2) -0.0004(2) 0.0013(2) V004 0.0082(3) 0.0061(3) 0.0096(3) 0.0002(2) 0.0005(2) -0.0004(2) V005 0.0090(3) 0.0068(3) 0.0078(3) -0.0005(2) 0.0002(2) 0.0009(2) V006 0.0099(3) 0.0079(3) 0.0078(3) -0.0011(2) -0.0014(2) -0.0014(2) V007 0.0096(3) 0.0074(3) 0.0080(3) 0.0010(2) -0.0009(2) 0.0013(2) V008 0.0091(3) 0.0078(3) 0.0078(3) 0.0006(2) 0.0001(2) -0.0011(2) V009 0.0072(3) 0.0087(3) 0.0105(3) -0.0002(2) 0.0002(2) 0.0002(2) V00A 0.0111(3) 0.0111(3) 0.0079(3) -0.0020(2) 0.0008(2) 0.0008(2) V00B 0.0093(3) 0.0104(3) 0.0109(3) 0.0011(2) -0.0017(2) -0.0023(2) V00C 0.0120(3) 0.0101(3) 0.0083(3) 0.0018(2) 0.0013(2) -0.0008(2) V00D 0.0103(3) 0.0109(3) 0.0106(3) -0.0027(2) 0.0001(2) -0.0013(2) V00E 0.0073(3) 0.0126(3) 0.0104(3) 0.0013(2) -0.0001(2) 0.0015(2) V00F 0.0117(3) 0.0110(3) 0.0089(3) -0.0006(2) -0.0023(2) 0.0003(2) V00G 0.0110(3) 0.0103(3) 0.0076(3) 0.0006(2) 0.0020(2) 0.0003(2) V00H 0.0093(3) 0.0129(3) 0.0076(3) 0.0009(2) -0.0009(2) 0.0004(2) Cl0I 0.0136(4) 0.0107(4) 0.0159(4) 0.0000(3) 0.0007(3) 0.0004(3) O00J 0.0109(13) 0.0098(12) 0.0107(12) 0.0005(10) 0.0010(10) 0.0003(10) O00K 0.0096(12) 0.0089(12) 0.0102(12) 0.0012(9) -0.0014(10) 0.0019(10) O00L 0.0109(13) 0.0124(13) 0.0092(12) -0.0021(10) 0.0005(10) -0.0004(10) O00M 0.0119(13) 0.0124(13) 0.0107(12) 0.0013(10) 0.0000(10) 0.0007(10) O00N 0.0108(13) 0.0102(12) 0.0099(12) 0.0017(10) 0.0000(10) 0.0007(10) O00O 0.0099(12) 0.0105(12) 0.0104(12) -0.0002(10) 0.0010(10) 0.0015(10) O00P 0.0093(12) 0.0130(13) 0.0092(12) 0.0002(10) -0.0017(10) -0.0004(10) O00Q 0.0105(12) 0.0084(12) 0.0093(12) 0.0010(9) -0.0006(10) -0.0008(10) O00R 0.0116(13) 0.0088(12) 0.0119(12) 0.0008(10) -0.0008(10) 0.0005(10) O00S 0.0117(13) 0.0092(12) 0.0114(12) -0.0013(10) -0.0012(10) -0.0005(10) O00T 0.0104(13) 0.0115(13) 0.0115(12) 0.0011(10) 0.0024(10) -0.0014(10) O00U 0.0138(13) 0.0130(13) 0.0099(12) -0.0009(10) -0.0007(10) 0.0020(10) O00V 0.0097(12) 0.0103(12) 0.0133(12) -0.0015(10) -0.0009(10) 0.0001(10) O00W 0.0104(13) 0.0104(12) 0.0108(12) 0.0006(10) -0.0020(10) -0.0011(10) O00X 0.0099(13) 0.0107(12) 0.0114(12) -0.0010(10) 0.0001(10) 0.0000(10) O00Y 0.0113(13) 0.0119(13) 0.0111(12) 0.0002(10) -0.0008(10) 0.0005(10) O00Z 0.0103(13) 0.0142(13) 0.0128(13) -0.0001(10) -0.0010(10) 0.0004(10) O010 0.0125(13) 0.0098(12) 0.0114(12) 0.0003(10) -0.0016(10) -0.0008(10) O011 0.0122(13) 0.0124(13) 0.0117(13) 0.0001(10) -0.0014(10) -0.0001(10) O012 0.0166(14) 0.0108(13) 0.0122(13) 0.0015(10) 0.0002(11) 0.0008(10) O013 0.0105(13) 0.0134(13) 0.0136(13) 0.0010(10) 0.0017(10) -0.0016(10) O014 0.0151(13) 0.0097(12) 0.0151(13) 0.0004(10) 0.0016(11) 0.0031(10) O015 0.0135(13) 0.0119(13) 0.0136(13) -0.0017(10) 0.0010(10) 0.0015(10) O016 0.0165(14) 0.0144(13) 0.0135(13) 0.0040(11) -0.0007(11) 0.0034(11) O017 0.0117(13) 0.0133(13) 0.0175(14) -0.0012(10) -0.0001(11) -0.0006(10) O018 0.0127(13) 0.0125(13) 0.0152(13) 0.0002(10) 0.0012(11) -0.0030(10) O019 0.0186(14) 0.0170(14) 0.0161(14) -0.0013(11) -0.0026(12) 0.0014(11) O01A 0.0168(14) 0.0151(14) 0.0162(14) 0.0002(11) 0.0032(11) 0.0008(11) O01B 0.0191(15) 0.0152(14) 0.0179(14) -0.0054(11) -0.0013(12) -0.0023(11) O01C 0.0186(14) 0.0127(13) 0.0131(13) 0.0031(10) 0.0021(11) -0.0025(11) O01D 0.0153(14) 0.0174(14) 0.0132(13) 0.0018(11) -0.0020(11) 0.0003(11) O01E 0.0185(14) 0.0123(13) 0.0140(13) -0.0030(10) -0.0037(11) -0.0023(11) O01F 0.0116(13) 0.0167(14) 0.0216(14) 0.0020(11) 0.0012(11) 0.0040(11) O01G 0.0191(14) 0.0162(14) 0.0138(13) -0.0029(11) 0.0019(11) 0.0019(11) O01H 0.0205(15) 0.0172(14) 0.0151(14) 0.0043(11) 0.0017(12) -0.0028(11) O01I 0.0128(14) 0.0145(14) 0.0230(15) 0.0030(11) -0.0027(11) -0.0049(11) O01J 0.0329(18) 0.0166(15) 0.0204(15) -0.0048(12) 0.0076(13) -0.0051(13) O01K 0.0324(19) 0.055(2) 0.0190(16) -0.0021(16) -0.0036(14) -0.0062(18) N01L 0.0160(17) 0.0155(17) 0.0195(17) 0.0022(13) 0.0012(14) -0.0006(14) N01M 0.0164(17) 0.0182(17) 0.0178(17) -0.0009(14) 0.0020(14) 0.0024(14) N01N 0.0221(18) 0.0108(16) 0.0275(19) -0.0007(14) -0.0053(15) -0.0010(14) N01O 0.0202(18) 0.0244(19) 0.0148(17) 0.0006(14) -0.0015(14) 0.0044(15) N01P 0.0207(18) 0.0170(17) 0.0157(17) -0.0019(13) 0.0003(14) 0.0012(14) N01Q 0.0195(18) 0.0213(18) 0.0199(18) 0.0011(14) -0.0028(14) -0.0031(15) O01R 0.0259(19) 0.055(2) 0.038(2) -0.0196(18) 0.0142(16) -0.0060(17) O01S 0.049(2) 0.034(2) 0.034(2) 0.0047(16) -0.0099(17) -0.0177(18) N01T 0.026(2) 0.027(2) 0.030(2) -0.0152(17) 0.0090(17) -0.0097(17) N01U 0.027(2) 0.0133(17) 0.037(2) -0.0024(16) -0.0104(17) 0.0024(15) N01V 0.0215(19) 0.037(2) 0.028(2) 0.0085(17) -0.0088(16) -0.0095(17) N01W 0.042(2) 0.027(2) 0.0168(18) -0.0030(15) -0.0045(17) -0.0014(18) N01X 0.023(2) 0.043(2) 0.0193(19) -0.0081(17) -0.0020(16) 0.0082(18) O01Y 0.055(3) 0.069(3) 0.033(2) -0.011(2) -0.0069(19) 0.025(2) N01Z 0.035(2) 0.033(2) 0.034(2) -0.0097(18) 0.0025(19) 0.0044(19) C020 0.024(2) 0.018(2) 0.017(2) 0.0014(16) -0.0031(17) -0.0027(17) N021 0.024(2) 0.048(3) 0.037(2) -0.008(2) 0.0050(18) 0.0019(19) C022 0.0140(19) 0.021(2) 0.023(2) 0.0052(17) -0.0020(17) -0.0027(16) C023 0.024(2) 0.019(2) 0.033(2) 0.0083(18) -0.017(2) -0.0044(18) N024 0.021(2) 0.012(2) 0.163(7) 0.002(3) -0.014(3) -0.0049(18) C025 0.015(2) 0.020(2) 0.044(3) -0.0029(19) -0.0056(19) 0.0021(17) C026 0.024(2) 0.024(2) 0.025(2) 0.0021(18) -0.0092(19) -0.0043(18) C027 0.026(2) 0.027(2) 0.023(2) 0.0029(18) -0.0003(19) 0.0013(19) C028 0.026(2) 0.040(3) 0.023(2) 0.000(2) 0.0019(19) 0.009(2) C029 0.039(3) 0.040(3) 0.025(2) -0.004(2) -0.008(2) -0.003(2) C02A 0.036(3) 0.050(3) 0.029(3) -0.023(2) 0.002(2) -0.003(2) C02B 0.029(3) 0.019(2) 0.084(4) 0.016(3) 0.022(3) 0.009(2) C02C 0.018(2) 0.075(4) 0.027(3) -0.005(3) -0.004(2) -0.005(3) C02D 0.041(3) 0.056(4) 0.035(3) 0.013(3) -0.009(2) -0.026(3) O02E 0.023(3) 0.055(4) 0.038(4) -0.025(3) -0.012(2) 0.017(3) C1 0.029(7) 0.038(6) 0.011(5) 0.014(4) 0.002(4) -0.013(5) C3A 0.014(5) 0.016(6) 0.029(6) 0.004(5) 0.000(4) -0.001(4) C1A 0.029(6) 0.018(5) 0.017(5) 0.012(4) -0.009(4) -0.010(4) C3B 0.019(5) 0.022(5) 0.016(4) 0.002(3) -0.001(4) 0.000(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 '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 -5 1 0 0.0456 5 -1 0 0.0456 -1 -5 0 0.0415 1 5 0 0.0415 0 0 1 0.0780 0 0 -1 0.0780 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 N01L Zn01 N01M 100.67(13) . . ? N01L Zn01 N01T 126.51(14) . . ? N01L Zn01 N024 80.76(15) . . ? N01M Zn01 N024 170.4(2) . . ? N01T Zn01 N01M 80.88(15) . . ? N01T Zn01 N024 90.6(2) . . ? N01V Zn01 N01L 113.64(14) . . ? N01V Zn01 N01M 94.67(15) . . ? N01V Zn01 N01T 119.55(15) . . ? N01V Zn01 N024 93.4(2) . . ? N01N Zn02 N01Z 164.30(15) . . ? N01O Zn02 N01N 94.65(14) . . ? N01O Zn02 N01Q 119.62(14) . . ? N01O Zn02 N01U 114.09(15) . . ? N01O Zn02 N01Z 100.98(15) . . ? N01Q Zn02 N01N 90.43(14) . . ? N01Q Zn02 N01U 126.14(15) . . ? N01Q Zn02 N01Z 80.62(15) . . ? N01U Zn02 N01N 81.46(14) . . ? N01U Zn02 N01Z 93.37(16) . . ? V00A V003 V009 74.15(2) . . ? V00H V003 V009 73.79(2) . . ? V00H V003 V00A 131.98(3) . . ? O00N V003 V009 113.23(8) . . ? O00N V003 V00A 129.83(8) . . ? O00N V003 V00H 42.68(8) . . ? O00N V003 O00Q 143.20(11) . . ? O00N V003 O00S 98.09(11) . . ? O00N V003 O00W 80.40(11) . . ? O00Q V003 V009 40.17(7) . . ? O00Q V003 V00A 37.77(8) . . ? O00Q V003 V00H 112.48(8) . . ? O00Q V003 O00S 80.22(11) . . ? O00Q V003 O00W 80.86(11) . . ? O00S V003 V009 113.47(8) . . ? O00S V003 V00A 42.45(8) . . ? O00S V003 V00H 130.23(8) . . ? O00S V003 O00W 145.19(11) . . ? O00W V003 V009 40.86(7) . . ? O00W V003 V00A 113.91(8) . . ? O00W V003 V00H 37.72(8) . . ? O014 V003 V009 118.90(10) . . ? O014 V003 V00A 111.73(10) . . ? O014 V003 V00H 114.82(10) . . ? O014 V003 O00N 106.73(12) . . ? O014 V003 O00Q 109.32(12) . . ? O014 V003 O00S 104.05(13) . . ? O014 V003 O00W 109.70(13) . . ? V00C V004 V009 75.13(2) . . ? V00D V004 V009 78.34(2) . . ? V00D V004 V00C 135.20(3) . . ? O00O V004 V009 40.04(8) . . ? O00O V004 V00C 39.52(8) . . ? O00O V004 V00D 117.16(8) . . ? O00R V004 V009 111.48(8) . . ? O00R V004 V00C 40.35(8) . . ? O00R V004 V00D 127.29(8) . . ? O00R V004 O00O 79.82(11) . . ? O00V V004 V009 118.36(8) . . ? O00V V004 V00C 124.00(8) . . ? O00V V004 V00D 45.60(8) . . ? O00V V004 O00O 144.86(11) . . ? O00V V004 O00R 90.67(11) . . ? O00V V004 O00X 88.00(11) . . ? O00X V004 V009 39.87(8) . . ? O00X V004 V00C 113.82(8) . . ? O00X V004 V00D 42.62(8) . . ? O00X V004 O00O 79.66(11) . . ? O00X V004 O00R 141.91(11) . . ? O018 V004 V009 118.73(10) . . ? O018 V004 V00C 112.32(10) . . ? O018 V004 V00D 111.99(10) . . ? O018 V004 O00O 108.73(12) . . ? O018 V004 O00R 107.29(12) . . ? O018 V004 O00V 106.40(13) . . ? O018 V004 O00X 109.57(13) . . ? V00D V005 V00E 132.41(3) . . ? V00D V005 V00G 77.02(2) . . ? V00E V005 V00G 73.28(2) . . ? O00J V005 V00D 42.51(8) . . ? O00J V005 V00E 112.20(8) . . ? O00J V005 V00G 39.82(8) . . ? O00J V005 O00T 79.31(11) . . ? O00K V005 V00D 127.08(8) . . ? O00K V005 V00E 41.36(8) . . ? O00K V005 V00G 110.99(8) . . ? O00K V005 O00J 142.57(11) . . ? O00K V005 O00T 79.89(11) . . ? O00T V005 V00D 115.88(8) . . ? O00T V005 V00E 38.53(8) . . ? O00T V005 V00G 39.98(8) . . ? O00V V005 V00D 44.92(8) . . ? O00V V005 V00E 124.80(8) . . ? O00V V005 V00G 116.89(8) . . ? O00V V005 O00J 87.37(11) . . ? O00V V005 O00K 92.05(11) . . ? O00V V005 O00T 144.75(11) . . ? O015 V005 V00D 114.15(10) . . ? O015 V005 V00E 112.73(10) . . ? O015 V005 V00G 119.77(10) . . ? O015 V005 O00J 109.69(12) . . ? O015 V005 O00K 106.23(12) . . ? O015 V005 O00T 108.20(13) . . ? O015 V005 O00V 107.01(13) . . ? V00B V006 V00A 133.09(3) . . ? V00B V006 V00F 78.30(2) . . ? V00F V006 V00A 72.96(2) . . ? O00M V006 V00A 37.78(8) . . ? O00M V006 V00B 117.75(8) . . ? O00M V006 V00F 40.59(8) . . ? O00S V006 V00A 41.41(8) . . ? O00S V006 V00B 128.39(8) . . ? O00S V006 V00F 111.45(8) . . ? O00S V006 O00M 79.15(11) . . ? O00Z V006 V00A 111.96(8) . . ? O00Z V006 V00B 43.30(8) . . ? O00Z V006 V00F 39.98(8) . . ? O00Z V006 O00M 80.11(11) . . ? O00Z V006 O00S 143.63(11) . . ? O010 V006 V00A 124.31(9) . . ? O010 V006 V00B 45.98(8) . . ? O010 V006 V00F 118.98(8) . . ? O010 V006 O00M 146.15(11) . . ? O010 V006 O00S 91.67(11) . . ? O010 V006 O00Z 89.19(12) . . ? O01E V006 V00A 114.16(10) . . ? O01E V006 V00B 112.01(10) . . ? O01E V006 V00F 118.71(10) . . ? O01E V006 O00M 108.12(13) . . ? O01E V006 O00S 106.51(13) . . ? O01E V006 O00Z 108.21(13) . . ? O01E V006 O010 105.72(13) . . ? V00C V007 V00E 132.04(3) . . ? V00C V007 V00F 76.15(2) . . ? V00F V007 V00E 73.56(2) . . ? O00K V007 V00C 127.09(8) . . ? O00K V007 V00E 41.58(8) . . ? O00K V007 V00F 111.40(8) . . ? O00K V007 O00P 79.84(11) . . ? O00K V007 O00U 142.48(11) . . ? O00P V007 V00C 115.87(8) . . ? O00P V007 V00E 38.27(7) . . ? O00P V007 V00F 40.80(8) . . ? O00R V007 V00C 41.49(8) . . ? O00R V007 V00E 126.25(8) . . ? O00R V007 V00F 113.05(8) . . ? O00R V007 O00K 94.86(11) . . ? O00R V007 O00P 143.39(11) . . ? O00R V007 O00U 82.14(11) . . ? O00U V007 V00C 40.70(8) . . ? O00U V007 V00E 112.86(8) . . ? O00U V007 V00F 40.42(8) . . ? O00U V007 O00P 80.81(11) . . ? O016 V007 V00C 113.12(10) . . ? O016 V007 V00E 114.22(10) . . ? O016 V007 V00F 121.03(10) . . ? O016 V007 O00K 106.54(12) . . ? O016 V007 O00P 109.60(13) . . ? O016 V007 O00R 106.64(13) . . ? O016 V007 O00U 110.15(13) . . ? V00B V008 V00G 78.03(2) . . ? V00B V008 V00H 132.59(3) . . ? V00G V008 V00H 73.00(2) . . ? O00L V008 V00B 117.28(8) . . ? O00L V008 V00G 40.61(8) . . ? O00L V008 V00H 37.46(8) . . ? O00N V008 V00B 127.85(8) . . ? O00N V008 V00G 111.27(8) . . ? O00N V008 V00H 41.30(8) . . ? O00N V008 O00L 78.74(11) . . ? O00Y V008 V00B 42.82(8) . . ? O00Y V008 V00G 39.83(8) . . ? O00Y V008 V00H 111.64(8) . . ? O00Y V008 O00L 80.14(11) . . ? O00Y V008 O00N 142.60(11) . . ? O010 V008 V00B 45.78(8) . . ? O010 V008 V00G 118.65(8) . . ? O010 V008 V00H 124.19(9) . . ? O010 V008 O00L 145.35(11) . . ? O010 V008 O00N 91.64(11) . . ? O010 V008 O00Y 88.50(11) . . ? O01C V008 V00B 113.54(10) . . ? O01C V008 V00G 115.95(10) . . ? O01C V008 V00H 112.69(10) . . ? O01C V008 O00L 105.84(13) . . ? O01C V008 O00N 107.51(13) . . ? O01C V008 O00Y 107.78(13) . . ? O01C V008 O010 108.80(13) . . ? V003 V009 V004 131.45(3) . . ? O00O V009 V003 124.21(8) . . ? O00O V009 V004 39.67(7) . . ? O00O V009 O00W 148.63(11) . . ? O00O V009 O00X 77.77(11) . . ? O00Q V009 V003 39.63(7) . . ? O00Q V009 V004 123.01(8) . . ? O00Q V009 O00O 93.10(11) . . ? O00Q V009 O00W 79.70(10) . . ? O00Q V009 O00X 146.43(11) . . ? O00W V009 V003 40.24(7) . . ? O00W V009 V004 121.79(8) . . ? O00X V009 V003 122.34(8) . . ? O00X V009 V004 38.34(8) . . ? O00X V009 O00W 91.41(11) . . ? O017 V009 V003 112.92(10) . . ? O017 V009 V004 115.63(10) . . ? O017 V009 O00O 105.70(13) . . ? O017 V009 O00Q 104.95(12) . . ? O017 V009 O00W 105.66(13) . . ? O017 V009 O00X 108.63(13) . . ? V003 V00A V006 73.31(2) . . ? O00M V00A V003 109.71(8) . . ? O00M V00A V006 39.14(8) . . ? O00M V00A O00S 77.59(11) . . ? O00Q V00A V003 39.14(8) . . ? O00Q V00A V006 108.80(8) . . ? O00Q V00A O00M 135.63(11) . . ? O00Q V00A O00S 79.45(10) . . ? O00S V00A V003 40.32(7) . . ? O00S V00A V006 38.49(7) . . ? O012 V00A V003 128.51(9) . . ? O012 V00A V006 128.96(9) . . ? O012 V00A O00M 93.95(12) . . ? O012 V00A O00Q 92.57(12) . . ? O012 V00A O00S 156.85(12) . . ? O01G V00A V003 109.26(10) . . ? O01G V00A V006 110.50(10) . . ? O01G V00A O00M 110.32(13) . . ? O01G V00A O00Q 110.57(13) . . ? O01G V00A O00S 99.49(13) . . ? O01G V00A O012 103.66(14) . . ? V006 V00B V008 79.07(2) . . ? O00Y V00B V006 116.77(8) . . ? O00Y V00B V008 42.52(8) . . ? O00Y V00B O00Z 138.10(12) . . ? O00Y V00B O010 84.15(11) . . ? O00Z V00B V006 42.65(8) . . ? O00Z V00B V008 117.05(8) . . ? O00Z V00B O010 84.28(11) . . ? O010 V00B V006 41.71(7) . . ? O010 V00B V008 41.73(7) . . ? O013 V00B V006 125.15(8) . . ? O013 V00B V008 125.12(9) . . ? O013 V00B O00Y 86.15(11) . . ? O013 V00B O00Z 86.18(11) . . ? O013 V00B O010 152.84(11) . . ? O01I V00B V006 112.49(11) . . ? O01I V00B V008 111.84(10) . . ? O01I V00B O00Y 110.64(13) . . ? O01I V00B O00Z 111.24(13) . . ? O01I V00B O010 104.71(13) . . ? O01I V00B O013 102.45(13) . . ? V007 V00C V004 75.95(2) . . ? O00O V00C V004 40.16(8) . . ? O00O V00C V007 112.02(8) . . ? O00O V00C O00R 79.39(11) . . ? O00O V00C O00U 136.38(11) . . ? O00R V00C V004 39.28(8) . . ? O00R V00C V007 41.09(8) . . ? O00U V00C V004 113.27(8) . . ? O00U V00C V007 41.36(8) . . ? O00U V00C O00R 82.40(11) . . ? O012 V00C V004 126.25(9) . . ? O012 V00C V007 125.67(9) . . ? O012 V00C O00O 89.94(11) . . ? O012 V00C O00R 152.40(11) . . ? O012 V00C O00U 88.29(12) . . ? O01H V00C V004 113.95(10) . . ? O01H V00C V007 113.36(11) . . ? O01H V00C O00O 112.29(13) . . ? O01H V00C O00R 106.35(13) . . ? O01H V00C O00U 110.78(13) . . ? O01H V00C O012 101.25(13) . . ? V004 V00D V005 78.29(2) . . ? O00J V00D V004 116.12(8) . . ? O00J V00D V005 42.09(8) . . ? O00J V00D O00V 82.91(11) . . ? O00V V00D V004 41.72(8) . . ? O00V V00D V005 40.86(8) . . ? O00X V00D V004 42.22(8) . . ? O00X V00D V005 115.14(8) . . ? O00X V00D O00J 136.85(11) . . ? O00X V00D O00V 83.74(11) . . ? O00X V00D O011 87.04(11) . . ? O011 V00D V004 126.09(8) . . ? O011 V00D V005 124.91(9) . . ? O011 V00D O00J 86.56(11) . . ? O011 V00D O00V 152.81(11) . . ? O01B V00D V004 113.03(11) . . ? O01B V00D V005 113.46(11) . . ? O01B V00D O00J 110.81(13) . . ? O01B V00D O00V 106.24(13) . . ? O01B V00D O00X 112.30(13) . . ? O01B V00D O011 100.93(13) . . ? V005 V00E V007 73.97(2) . . ? O00K V00E V005 38.37(7) . . ? O00K V00E V007 39.73(7) . . ? O00P V00E V005 110.94(8) . . ? O00P V00E V007 39.42(8) . . ? O00P V00E O00K 79.14(11) . . ? O00P V00E O00T 138.95(11) . . ? O00T V00E V005 39.20(8) . . ? O00T V00E V007 110.40(8) . . ? O00T V00E O00K 77.57(10) . . ? O013 V00E V005 128.21(9) . . ? O013 V00E V007 128.18(9) . . ? O013 V00E O00K 154.25(12) . . ? O013 V00E O00P 93.36(12) . . ? O013 V00E O00T 93.21(12) . . ? O01F V00E V005 108.71(11) . . ? O01F V00E V007 109.99(10) . . ? O01F V00E O00K 100.96(13) . . ? O01F V00E O00P 109.19(13) . . ? O01F V00E O00T 108.13(13) . . ? O01F V00E O013 104.77(14) . . ? V007 V00F V006 131.68(3) . . ? O00M V00F V006 39.77(8) . . ? O00M V00F V007 124.72(8) . . ? O00P V00F V006 122.44(8) . . ? O00P V00F V007 40.08(8) . . ? O00P V00F O00M 149.68(11) . . ? O00P V00F O00Z 92.99(11) . . ? O00U V00F V006 124.78(8) . . ? O00U V00F V007 39.96(8) . . ? O00U V00F O00M 94.27(11) . . ? O00U V00F O00P 79.63(11) . . ? O00U V00F O00Z 149.67(11) . . ? O00Z V00F V006 37.97(8) . . ? O00Z V00F V007 123.82(8) . . ? O00Z V00F O00M 77.31(11) . . ? O019 V00F V006 114.00(10) . . ? O019 V00F V007 114.29(10) . . ? O019 V00F O00M 105.17(13) . . ? O019 V00F O00P 105.08(13) . . ? O019 V00F O00U 105.18(13) . . ? O019 V00F O00Z 105.15(13) . . ? V008 V00G V005 132.44(3) . . ? O00J V00G V005 38.63(8) . . ? O00J V00G V008 126.14(8) . . ? O00J V00G O00L 94.92(11) . . ? O00L V00G V005 123.98(8) . . ? O00L V00G V008 39.94(8) . . ? O00T V00G V005 39.44(8) . . ? O00T V00G V008 123.52(8) . . ? O00T V00G O00J 77.60(11) . . ? O00T V00G O00L 149.23(11) . . ? O00Y V00G V005 123.86(8) . . ? O00Y V00G V008 38.75(8) . . ? O00Y V00G O00J 150.22(11) . . ? O00Y V00G O00L 78.41(11) . . ? O00Y V00G O00T 93.30(11) . . ? O01A V00G V005 116.33(10) . . ? O01A V00G V008 111.21(10) . . ? O01A V00G O00J 104.76(13) . . ? O01A V00G O00L 102.04(13) . . ? O01A V00G O00T 108.72(13) . . ? O01A V00G O00Y 105.01(13) . . ? V003 V00H V008 72.97(2) . . ? O00L V00H V003 108.43(8) . . ? O00L V00H V008 38.17(8) . . ? O00L V00H O00N 76.44(11) . . ? O00N V00H V003 39.84(7) . . ? O00N V00H V008 38.28(7) . . ? O00W V00H V003 39.71(8) . . ? O00W V00H V008 109.82(8) . . ? O00W V00H O00L 136.73(11) . . ? O00W V00H O00N 79.54(11) . . ? O011 V00H V003 129.91(9) . . ? O011 V00H V008 127.16(9) . . ? O011 V00H O00L 92.77(12) . . ? O011 V00H O00N 155.69(12) . . ? O011 V00H O00W 94.72(12) . . ? O01D V00H V003 110.75(10) . . ? O01D V00H V008 109.09(10) . . ? O01D V00H O00L 108.41(13) . . ? O01D V00H O00N 100.02(12) . . ? O01D V00H O00W 110.86(13) . . ? O01D V00H O011 104.07(13) . . ? V005 O00J V00D 95.40(11) . . ? V005 O00J V00G 101.55(12) . . ? V00D O00J V00G 138.70(14) . . ? V005 O00K V007 140.74(14) . . ? V005 O00K V00E 100.27(11) . . ? V007 O00K V00E 98.69(11) . . ? V008 O00L V00G 99.46(12) . . ? V00H O00L V008 104.37(12) . . ? V00H O00L V00G 135.10(14) . . ? V006 O00M V00F 99.64(12) . . ? V00A O00M V006 103.08(12) . . ? V00A O00M V00F 134.63(14) . . ? V003 O00N V00H 97.48(11) . . ? V008 O00N V003 137.55(14) . . ? V008 O00N V00H 100.42(12) . . ? V004 O00O V009 100.29(12) . . ? V00C O00O V004 100.32(12) . . ? V00C O00O V009 139.25(14) . . ? V007 O00P V00F 99.12(12) . . ? V00E O00P V007 102.32(12) . . ? V00E O00P V00F 135.08(14) . . ? V003 O00Q V009 100.21(11) . . ? V00A O00Q V003 103.10(12) . . ? V00A O00Q V009 139.73(14) . . ? V004 O00R V007 140.84(14) . . ? V004 O00R V00C 100.38(12) . . ? V007 O00R V00C 97.42(11) . . ? V003 O00S V00A 97.23(11) . . ? V006 O00S V003 136.77(14) . . ? V006 O00S V00A 100.09(12) . . ? V005 O00T V00G 100.58(12) . . ? V00E O00T V005 102.27(12) . . ? V00E O00T V00G 135.18(14) . . ? V007 O00U V00F 99.62(12) . . ? V00C O00U V007 97.94(12) . . ? V00C O00U V00F 139.20(15) . . ? V004 O00V V00D 92.68(11) . . ? V005 O00V V004 145.45(15) . . ? V005 O00V V00D 94.22(11) . . ? V003 O00W V009 98.89(11) . . ? V00H O00W V003 102.57(12) . . ? V00H O00W V009 137.30(15) . . ? V004 O00X V009 101.79(12) . . ? V004 O00X V00D 95.16(12) . . ? V00D O00X V009 142.79(15) . . ? V008 O00Y V00B 94.66(12) . . ? V008 O00Y V00G 101.42(12) . . ? V00B O00Y V00G 141.50(15) . . ? V006 O00Z V00B 94.05(12) . . ? V006 O00Z V00F 102.05(12) . . ? V00B O00Z V00F 140.46(15) . . ? V006 O010 V008 145.76(15) . . ? V006 O010 V00B 92.31(11) . . ? V008 O010 V00B 92.49(11) . . ? V00H O011 V00D 134.25(15) . . ? V00A O012 V00C 133.47(16) . . ? V00E O013 V00B 135.78(16) . . ? H01Z O01J H 104.4 . . ? H01 O01K HA 104.4 . . ? Zn01 N01L H01A 109.3 . . ? Zn01 N01L H01B 109.3 . . ? H01A N01L H01B 108.0 . . ? C025 N01L Zn01 111.6(3) . . ? C025 N01L H01A 109.3 . . ? C025 N01L H01B 109.3 . . ? Zn01 N01M H01C 111.0 . . ? Zn01 N01M H01D 111.0 . . ? H01C N01M H01D 109.0 . . ? C3A N01M Zn01 103.9(4) . . ? C3A N01M H01C 111.0 . . ? C3A N01M H01D 111.0 . . ? C3B N01M Zn01 114.5(4) . . ? Zn02 N01N H01L 110.3 . . ? Zn02 N01N H01M 110.3 . . ? H01L N01N H01M 108.6 . . ? C026 N01N Zn02 106.9(3) . . ? C026 N01N H01L 110.3 . . ? C026 N01N H01M 110.3 . . ? Zn02 N01O H01N 106.7 . . ? Zn02 N01O H01O 106.7 . . ? H01N N01O H01O 106.6 . . ? C027 N01O Zn02 122.4(3) . . ? C027 N01O H01N 106.7 . . ? C027 N01O H01O 106.7 . . ? H01E N01P H01F 109.5 . . ? H01E N01P H01G 109.5 . . ? H01F N01P H01G 109.5 . . ? C020 N01P H01E 109.5 . . ? C020 N01P H01F 109.5 . . ? C020 N01P H01G 109.5 . . ? Zn02 N01Q H01P 109.2 . . ? Zn02 N01Q H01Q 109.2 . . ? H01P N01Q H01Q 107.9 . . ? C029 N01Q Zn02 112.3(3) . . ? C029 N01Q H01P 109.2 . . ? C029 N01Q H01Q 109.2 . . ? H1 O01R HB 109.5 . . ? H2 O01S HC 109.2 . . ? Zn01 N01T H01H 109.3 . . ? Zn01 N01T H01I 109.3 . . ? H01H N01T H01I 107.9 . . ? C1 N01T Zn01 111.8(5) . . ? C1 N01T H01H 109.3 . . ? C1 N01T H01I 109.3 . . ? C1A N01T Zn01 108.0(4) . . ? Zn02 N01U H01R 109.6 . . ? Zn02 N01U H01S 109.6 . . ? H01R N01U H01S 108.1 . . ? C023 N01U Zn02 110.4(3) . . ? C023 N01U H01R 109.6 . . ? C023 N01U H01S 109.6 . . ? Zn01 N01V H01J 109.1 . . ? Zn01 N01V H01K 109.1 . . ? H01J N01V H01K 107.9 . . ? C022 N01V Zn01 112.3(3) . . ? C022 N01V H01J 109.1 . . ? C022 N01V H01K 109.1 . . ? H01Y N01W HD 109.5 . . ? H01Y N01W HE 109.5 . . ? HD N01W HE 109.5 . . ? C02D N01W H01Y 109.5 . . ? C02D N01W HD 109.5 . . ? C02D N01W HE 109.5 . . ? H01T N01X H01U 109.5 . . ? H01T N01X H01V 109.5 . . ? H01U N01X H01V 109.5 . . ? C028 N01X H01T 109.5 . . ? C028 N01X H01U 109.5 . . ? C028 N01X H01V 109.5 . . ? H3 O01Y HF 104.6 . . ? Zn02 N01Z H01W 111.2 . . ? Zn02 N01Z H01X 111.2 . . ? H01W N01Z H01X 109.1 . . ? C02A N01Z Zn02 102.8(3) . . ? C02A N01Z H01W 111.2 . . ? C02A N01Z H01X 111.2 . . ? N01P C020 H02A 109.6 . . ? N01P C020 H02B 109.6 . . ? N01P C020 C022 110.1(3) . . ? H02A C020 H02B 108.2 . . ? C022 C020 H02A 109.6 . . ? C022 C020 H02B 109.6 . . ? H02W N021 H02X 109.5 . . ? H02W N021 H02Y 109.5 . . ? H02X N021 H02Y 109.5 . . ? C02C N021 H02W 109.5 . . ? C02C N021 H02X 109.5 . . ? C02C N021 H02Y 109.5 . . ? N01V C022 C020 112.6(4) . . ? N01V C022 H02C 109.1 . . ? N01V C022 H02D 109.1 . . ? C020 C022 H02C 109.1 . . ? C020 C022 H02D 109.1 . . ? H02C C022 H02D 107.8 . . ? N01U C023 H02K 109.8 . . ? N01U C023 H02L 109.8 . . ? N01U C023 C026 109.6(4) . . ? H02K C023 H02L 108.2 . . ? C026 C023 H02K 109.8 . . ? C026 C023 H02L 109.8 . . ? Zn01 N024 H02E 110.0 . . ? Zn01 N024 H02F 110.0 . . ? H02E N024 H02F 108.4 . . ? C02B N024 Zn01 108.6(3) . . ? C02B N024 H02E 110.0 . . ? C02B N024 H02F 110.0 . . ? N01L C025 H02G 109.0 . . ? N01L C025 H02H 109.0 . . ? H02G C025 H02H 107.8 . . ? C02B C025 N01L 113.1(4) . . ? C02B C025 H02G 109.0 . . ? C02B C025 H02H 109.0 . . ? N01N C026 C023 108.2(4) . . ? N01N C026 H02M 110.1 . . ? N01N C026 H02N 110.1 . . ? C023 C026 H02M 110.1 . . ? C023 C026 H02N 110.1 . . ? H02M C026 H02N 108.4 . . ? N01O C027 H02O 109.8 . . ? N01O C027 H02P 109.8 . . ? N01O C027 C028 109.3(4) . . ? H02O C027 H02P 108.3 . . ? C028 C027 H02O 109.8 . . ? C028 C027 H02P 109.8 . . ? N01X C028 C027 111.5(4) . . ? N01X C028 H02Q 109.3 . . ? N01X C028 H02R 109.3 . . ? C027 C028 H02Q 109.3 . . ? C027 C028 H02R 109.3 . . ? H02Q C028 H02R 108.0 . . ? N01Q C029 H02S 109.7 . . ? N01Q C029 H02T 109.7 . . ? N01Q C029 C02A 110.0(4) . . ? H02S C029 H02T 108.2 . . ? C02A C029 H02S 109.7 . . ? C02A C029 H02T 109.7 . . ? N01Z C02A C029 109.8(4) . . ? N01Z C02A H02U 109.7 . . ? N01Z C02A H02V 109.7 . . ? C029 C02A H02U 109.7 . . ? C029 C02A H02V 109.7 . . ? H02U C02A H02V 108.2 . . ? N024 C02B C025 116.1(5) . . ? N024 C02B H02I 108.3 . . ? N024 C02B H02J 108.3 . . ? C025 C02B H02I 108.3 . . ? C025 C02B H02J 108.3 . . ? H02I C02B H02J 107.4 . . ? N021 C02C H02Z 108.9 . . ? N021 C02C HG 108.9 . . ? H02Z C02C HG 107.7 . . ? C02D C02C N021 113.2(4) . . ? C02D C02C H02Z 108.9 . . ? C02D C02C HG 108.9 . . ? N01W C02D H02 108.9 . . ? N01W C02D HH 108.9 . . ? C02C C02D N01W 113.6(5) . . ? C02C C02D H02 108.9 . . ? C02C C02D HH 108.9 . . ? H02 C02D HH 107.7 . . ? H4 O02E HI 104.5 . . ? N01T C1 H1A 110.4 . . ? N01T C1 H1B 110.4 . . ? N01T C1 C3A 106.4(8) . . ? H1A C1 H1B 108.6 . . ? C3A C1 H1A 110.4 . . ? C3A C1 H1B 110.4 . . ? N01M C3A H3AA 110.0 . . ? N01M C3A H3AB 110.0 . . ? C1 C3A N01M 108.7(8) . . ? C1 C3A H3AA 110.0 . . ? C1 C3A H3AB 110.0 . . ? H3AA C3A H3AB 108.3 . . ? N01T C1A H1AA 109.2 . . ? N01T C1A H1AB 109.2 . . ? H1AA C1A H1AB 107.9 . . ? C3B C1A N01T 112.2(7) . . ? C3B C1A H1AA 109.2 . . ? C3B C1A H1AB 109.2 . . ? N01M C3B C1A 105.7(7) . . ? N01M C3B H3BA 110.6 . . ? N01M C3B H3BB 110.6 . . ? C1A C3B H3BA 110.6 . . ? C1A C3B H3BB 110.6 . . ? H3BA C3B H3BB 108.7 . . ? 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 Zn01 N01L 2.077(3) . ? Zn01 N01M 2.136(3) . ? Zn01 N01T 2.098(4) . ? Zn01 N01V 2.067(4) . ? Zn01 N024 2.196(5) . ? Zn02 N01N 2.178(4) . ? Zn02 N01O 2.064(4) . ? Zn02 N01Q 2.089(4) . ? Zn02 N01U 2.096(4) . ? Zn02 N01Z 2.246(4) . ? V003 V009 2.9847(8) . ? V003 V00A 2.9848(9) . ? V003 V00H 2.9817(8) . ? V003 O00N 1.926(3) . ? V003 O00Q 1.934(3) . ? V003 O00S 1.947(3) . ? V003 O00W 1.952(3) . ? V003 O014 1.621(3) . ? V004 V009 2.9962(9) . ? V004 V00C 2.9653(9) . ? V004 V00D 2.8142(9) . ? V004 O00O 1.944(3) . ? V004 O00R 1.908(3) . ? V004 O00V 1.875(3) . ? V004 O00X 1.899(3) . ? V004 O018 1.629(3) . ? V005 V00D 2.8428(9) . ? V005 V00E 3.0011(9) . ? V005 V00G 3.0038(9) . ? V005 O00J 1.914(3) . ? V005 O00K 1.893(3) . ? V005 O00T 1.941(3) . ? V005 O00V 1.865(3) . ? V005 O015 1.616(3) . ? V006 V00A 3.0226(9) . ? V006 V00B 2.7960(9) . ? V006 V00F 3.0188(9) . ? V006 O00M 1.959(3) . ? V006 O00S 1.911(3) . ? V006 O00Z 1.899(3) . ? V006 O010 1.862(3) . ? V006 O01E 1.612(3) . ? V007 V00C 2.9211(9) . ? V007 V00E 3.0020(9) . ? V007 V00F 2.9919(9) . ? V007 O00K 1.941(3) . ? V007 O00P 1.951(3) . ? V007 O00R 1.936(3) . ? V007 O00U 1.949(3) . ? V007 O016 1.623(3) . ? V008 V00B 2.8051(9) . ? V008 V00G 2.9783(9) . ? V008 V00H 3.0380(9) . ? V008 O00L 1.938(3) . ? V008 O00N 1.914(3) . ? V008 O00Y 1.902(3) . ? V008 O010 1.869(3) . ? V008 O01C 1.627(3) . ? V009 O00O 1.959(3) . ? V009 O00Q 1.956(3) . ? V009 O00W 1.977(3) . ? V009 O00X 1.962(3) . ? V009 O017 1.624(3) . ? V00A O00M 1.901(3) . ? V00A O00Q 1.877(3) . ? V00A O00S 2.031(3) . ? V00A O012 1.759(3) . ? V00A O01G 1.620(3) . ? V00B O00Y 1.913(3) . ? V00B O00Z 1.922(3) . ? V00B O010 2.012(3) . ? V00B O013 1.906(3) . ? V00B O01I 1.612(3) . ? V00C O00O 1.918(3) . ? V00C O00R 1.952(3) . ? V00C O00U 1.923(3) . ? V00C O012 1.899(3) . ? V00C O01H 1.637(3) . ? V00D O00J 1.929(3) . ? V00D O00V 2.013(3) . ? V00D O00X 1.913(3) . ? V00D O011 1.921(3) . ? V00D O01B 1.605(3) . ? V00E O00K 2.015(3) . ? V00E O00P 1.903(3) . ? V00E O00T 1.913(3) . ? V00E O013 1.740(3) . ? V00E O01F 1.616(3) . ? V00F O00M 1.992(3) . ? V00F O00P 1.980(3) . ? V00F O00U 1.968(3) . ? V00F O00Z 1.983(3) . ? V00F O019 1.608(3) . ? V00G O00J 1.963(3) . ? V00G O00L 1.965(3) . ? V00G O00T 1.963(3) . ? V00G O00Y 1.946(3) . ? V00G O01A 1.620(3) . ? V00H O00L 1.907(3) . ? V00H O00N 2.039(3) . ? V00H O00W 1.869(3) . ? V00H O011 1.746(3) . ? V00H O01D 1.612(3) . ? O01J H01Z 0.8711 . ? O01J H 0.8712 . ? O01K H01 0.8709 . ? O01K HA 0.8710 . ? N01L H01A 0.9100 . ? N01L H01B 0.9100 . ? N01L C025 1.470(5) . ? N01M H01C 0.9100 . ? N01M H01D 0.9100 . ? N01M C3A 1.520(10) . ? N01M C3B 1.465(8) . ? N01N H01L 0.9100 . ? N01N H01M 0.9100 . ? N01N C026 1.466(5) . ? N01O H01N 0.9100 . ? N01O H01O 0.9100 . ? N01O C027 1.481(6) . ? N01P H01E 0.9100 . ? N01P H01F 0.9100 . ? N01P H01G 0.9100 . ? N01P C020 1.494(5) . ? N01Q H01P 0.9100 . ? N01Q H01Q 0.9100 . ? N01Q C029 1.470(6) . ? O01R H1 0.8696 . ? O01R HB 0.8701 . ? O01S H2 0.8703 . ? O01S HC 0.8711 . ? N01T H01H 0.9100 . ? N01T H01I 0.9100 . ? N01T C1 1.377(10) . ? N01T C1A 1.559(10) . ? N01U H01R 0.9100 . ? N01U H01S 0.9100 . ? N01U C023 1.481(6) . ? N01V H01J 0.9100 . ? N01V H01K 0.9100 . ? N01V C022 1.466(5) . ? N01W H01Y 0.9100 . ? N01W HD 0.9100 . ? N01W HE 0.9100 . ? N01W C02D 1.477(7) . ? N01X H01T 0.9100 . ? N01X H01U 0.9100 . ? N01X H01V 0.9100 . ? N01X C028 1.481(6) . ? O01Y H3 0.8703 . ? O01Y HF 0.8689 . ? N01Z H01W 0.9100 . ? N01Z H01X 0.9100 . ? N01Z C02A 1.471(7) . ? C020 H02A 0.9900 . ? C020 H02B 0.9900 . ? C020 C022 1.507(6) . ? N021 H02W 0.9100 . ? N021 H02X 0.9100 . ? N021 H02Y 0.9100 . ? N021 C02C 1.478(7) . ? C022 H02C 0.9900 . ? C022 H02D 0.9900 . ? C023 H02K 0.9900 . ? C023 H02L 0.9900 . ? C023 C026 1.531(6) . ? N024 H02E 0.9100 . ? N024 H02F 0.9100 . ? N024 C02B 1.395(7) . ? C025 H02G 0.9900 . ? C025 H02H 0.9900 . ? C025 C02B 1.450(7) . ? C026 H02M 0.9900 . ? C026 H02N 0.9900 . ? C027 H02O 0.9900 . ? C027 H02P 0.9900 . ? C027 C028 1.503(7) . ? C028 H02Q 0.9900 . ? C028 H02R 0.9900 . ? C029 H02S 0.9900 . ? C029 H02T 0.9900 . ? C029 C02A 1.505(8) . ? C02A H02U 0.9900 . ? C02A H02V 0.9900 . ? C02B H02I 0.9900 . ? C02B H02J 0.9900 . ? C02C H02Z 0.9900 . ? C02C HG 0.9900 . ? C02C C02D 1.469(9) . ? C02D H02 0.9900 . ? C02D HH 0.9900 . ? O02E H4 0.8705 . ? O02E HI 0.8700 . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C1 C3A 1.500(13) . ? C3A H3AA 0.9900 . ? C3A H3AB 0.9900 . ? C1A H1AA 0.9900 . ? C1A H1AB 0.9900 . ? C1A C3B 1.508(11) . ? C3B H3BA 0.9900 . ? C3B H3BB 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 Zn01 N01L C025 C02B 25.3(5) . . . . ? Zn01 N01M C3A C1 44.8(10) . . . . ? Zn01 N01M C3B C1A -34.6(10) . . . . ? Zn01 N01T C1 C3A 43.1(12) . . . . ? Zn01 N01T C1A C3B -38.9(11) . . . . ? Zn01 N01V C022 C020 175.2(3) . . . . ? Zn01 N024 C02B C025 28.5(8) . . . . ? Zn02 N01N C026 C023 44.3(4) . . . . ? Zn02 N01O C027 C028 72.3(4) . . . . ? Zn02 N01Q C029 C02A -29.4(5) . . . . ? Zn02 N01U C023 C026 35.4(4) . . . . ? Zn02 N01Z C02A C029 -48.6(5) . . . . ? V003 V00A O00Q V009 -123.8(3) . . . . ? V003 V00A O012 V00C -49.3(3) . . . . ? V003 V00H O00W V009 118.4(3) . . . . ? V003 V00H O011 V00D 45.4(3) . . . . ? V004 V00C O012 V00A 48.6(3) . . . . ? V005 V00E O013 V00B -49.7(3) . . . . ? V006 V00A O00Q V003 25.96(12) . . . . ? V006 V00A O00Q V009 -97.8(2) . . . . ? V006 V00A O012 V00C 50.6(3) . . . . ? V007 V00C O012 V00A -50.4(2) . . . . ? V007 V00E O013 V00B 50.2(3) . . . . ? V008 V00H O00W V003 -22.88(12) . . . . ? V008 V00H O00W V009 95.48(19) . . . . ? V008 V00H O011 V00D -53.5(2) . . . . ? V009 V004 O00V V005 -69.6(3) . . . . ? V009 V004 O00V V00D 31.79(12) . . . . ? V009 V004 O00X V00D -146.69(17) . . . . ? V00A V006 O00Z V00B -130.25(7) . . . . ? V00A V006 O00Z V00F 13.43(13) . . . . ? V00A V006 O010 V008 21.5(3) . . . . ? V00A V006 O010 V00B 119.38(8) . . . . ? V00B V006 O00Z V00F 143.67(17) . . . . ? V00B V006 O010 V008 -97.9(3) . . . . ? V00B V008 O010 V006 97.8(3) . . . . ? V00C V004 O00V V005 21.1(3) . . . . ? V00C V004 O00V V00D 122.50(7) . . . . ? V00C V004 O00X V009 14.96(13) . . . . ? V00C V004 O00X V00D -131.74(7) . . . . ? V00D V004 O00V V005 -101.4(3) . . . . ? V00D V004 O00X V009 146.69(17) . . . . ? V00D V005 O00K V007 -2.8(3) . . . . ? V00D V005 O00K V00E 114.89(9) . . . . ? V00D V005 O00V V004 100.9(3) . . . . ? V00E V005 O00K V007 -117.7(3) . . . . ? V00E V005 O00V V004 -16.8(3) . . . . ? V00E V005 O00V V00D -117.79(8) . . . . ? V00F V006 O00Z V00B -143.67(17) . . . . ? V00F V006 O010 V008 -66.9(3) . . . . ? V00F V006 O010 V00B 30.95(12) . . . . ? V00G V005 O00K V007 -92.1(2) . . . . ? V00G V005 O00K V00E 25.56(12) . . . . ? V00G V005 O00V V004 70.8(3) . . . . ? V00G V005 O00V V00D -30.10(12) . . . . ? V00G V008 O010 V006 67.3(3) . . . . ? V00G V008 O010 V00B -30.54(12) . . . . ? V00H V008 O010 V006 -20.9(3) . . . . ? V00H V008 O010 V00B -118.72(8) . . . . ? O00J V005 O00K V007 -60.6(3) . . . . ? O00J V005 O00K V00E 57.1(2) . . . . ? O00J V005 O00V V004 98.5(3) . . . . ? O00J V005 O00V V00D -2.39(11) . . . . ? O00K V005 O00V V004 -44.0(3) . . . . ? O00K V005 O00V V00D -144.94(11) . . . . ? O00K V00E O013 V00B -1.4(4) . . . . ? O00L V008 O010 V006 24.2(4) . . . . ? O00L V008 O010 V00B -73.6(2) . . . . ? O00L V00H O00W V003 -56.1(2) . . . . ? O00L V00H O00W V009 62.2(3) . . . . ? O00L V00H O011 V00D -71.5(2) . . . . ? O00M V006 O00Z V00B -150.96(12) . . . . ? O00M V006 O00Z V00F -7.28(11) . . . . ? O00M V006 O010 V008 -24.0(4) . . . . ? O00M V006 O010 V00B 73.8(2) . . . . ? O00M V00A O00Q V003 60.51(19) . . . . ? O00M V00A O00Q V009 -63.3(3) . . . . ? O00M V00A O012 V00C 69.9(2) . . . . ? O00N V008 O010 V006 -48.2(3) . . . . ? O00N V008 O010 V00B -145.96(11) . . . . ? O00N V00H O00W V003 0.90(11) . . . . ? O00N V00H O00W V009 119.3(2) . . . . ? O00N V00H O011 V00D -9.1(4) . . . . ? O00O V004 O00V V005 -27.7(4) . . . . ? O00O V004 O00V V00D 73.7(2) . . . . ? O00O V004 O00X V009 -5.38(11) . . . . ? O00O V004 O00X V00D -152.08(12) . . . . ? O00O V00C O012 V00A 67.1(2) . . . . ? O00P V00E O013 V00B 70.4(2) . . . . ? O00Q V00A O012 V00C -66.2(2) . . . . ? O00R V004 O00V V005 45.4(3) . . . . ? O00R V004 O00V V00D 146.78(11) . . . . ? O00R V004 O00X V009 53.0(2) . . . . ? O00R V004 O00X V00D -93.67(18) . . . . ? O00R V00C O012 V00A 0.6(4) . . . . ? O00S V006 O00Z V00B -94.94(19) . . . . ? O00S V006 O00Z V00F 48.7(2) . . . . ? O00S V006 O010 V008 48.8(3) . . . . ? O00S V006 O010 V00B 146.70(11) . . . . ? O00S V00A O00Q V003 0.70(11) . . . . ? O00S V00A O00Q V009 -123.1(2) . . . . ? O00S V00A O012 V00C 2.6(5) . . . . ? O00T V005 O00K V007 -117.7(2) . . . . ? O00T V005 O00K V00E 0.00(11) . . . . ? O00T V005 O00V V004 31.3(4) . . . . ? O00T V005 O00V V00D -69.6(2) . . . . ? O00T V00E O013 V00B -69.1(2) . . . . ? O00U V00C O012 V00A -69.3(2) . . . . ? O00V V004 O00X V009 141.56(12) . . . . ? O00V V004 O00X V00D -5.13(12) . . . . ? O00V V005 O00K V007 27.8(2) . . . . ? O00V V005 O00K V00E 145.45(12) . . . . ? O00W V00H O011 V00D 65.8(2) . . . . ? O00X V004 O00V V005 -96.5(3) . . . . ? O00X V004 O00V V00D 4.86(11) . . . . ? O00Y V008 O010 V006 94.4(3) . . . . ? O00Y V008 O010 V00B -3.38(11) . . . . ? O00Z V006 O010 V008 -94.8(3) . . . . ? O00Z V006 O010 V00B 3.07(11) . . . . ? O010 V006 O00Z V00B -3.22(12) . . . . ? O010 V006 O00Z V00F 140.45(13) . . . . ? O011 V00H O00W V003 -155.25(13) . . . . ? O011 V00H O00W V009 -36.9(2) . . . . ? O012 V00A O00Q V003 158.81(13) . . . . ? O012 V00A O00Q V009 35.0(2) . . . . ? O015 V005 O00K V007 136.2(2) . . . . ? O015 V005 O00K V00E -106.17(13) . . . . ? O015 V005 O00V V004 -151.7(3) . . . . ? O015 V005 O00V V00D 107.40(13) . . . . ? O018 V004 O00V V005 153.6(3) . . . . ? O018 V004 O00V V00D -104.96(13) . . . . ? O018 V004 O00X V009 -111.73(14) . . . . ? O018 V004 O00X V00D 101.57(13) . . . . ? O01C V008 O010 V006 -157.3(3) . . . . ? O01C V008 O010 V00B 104.91(13) . . . . ? O01D V00H O00W V003 97.73(14) . . . . ? O01D V00H O00W V009 -143.9(2) . . . . ? O01D V00H O011 V00D 178.7(2) . . . . ? O01E V006 O00Z V00B 103.08(13) . . . . ? O01E V006 O00Z V00F -113.25(14) . . . . ? O01E V006 O010 V008 156.5(3) . . . . ? O01E V006 O010 V00B -105.63(13) . . . . ? O01F V00E O013 V00B -178.7(2) . . . . ? O01G V00A O00Q V003 -95.56(15) . . . . ? O01G V00A O00Q V009 140.7(2) . . . . ? O01G V00A O012 V00C -178.1(2) . . . . ? O01H V00C O012 V00A 179.8(2) . . . . ? N01L C025 C02B N024 -37.1(8) . . . . ? N01O C027 C028 N01X -166.0(4) . . . . ? N01P C020 C022 N01V 172.3(3) . . . . ? N01Q C029 C02A N01Z 54.4(6) . . . . ? N01T C1 C3A N01M -59.7(14) . . . . ? N01T C1A C3B N01M 47.8(12) . . . . ? N01U C023 C026 N01N -54.1(5) . . . . ? N021 C02C C02D N01W -80.3(5) . . . . ?