#=============================================================================== data_global #=============================================================================== _audit_creation_date 7-09-01 # 1. SUBMISSION DETAILS _publ_contact_author_name # Name of author for correspondance ; ; _publ_contact_author_address # Address of author for correspondance ; ; _publ_contact_author_phone 'xxxxxxxxxx' _publ_contact_author_fax 'xxxxxxxxxx' _publ_contact_author_email xxx@xx.xx.xx _publ_requested_journal 'Acta Crystallographica C' _publ_contact_letter ; Please consider this CIF submission for publication as a new structure paper in Acta Crystallographica Section C. The figures, chemical structure diagram (scheme), Transfert of Copyright Agreement form and structure factors will be sent on receipt of your acknowledgement letter ; _publ_requested_category FM #=============================================================================== # 2. PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; ? ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'Dupont Karl' #<--'Last name, first name' ; Research School of Chemistry National Laboratory Ouchnock Islandia ; # 4. TEXT _publ_section_abstract ; ? ; _publ_section_comment ; ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ? ; _publ_section_references ; Burla, M.C., Camalli, M., Cascarano, G.,Giacovazzo, C., Polidori, G., Spagna, R. &Viterbo, D. (1989). SIR. J. Appl. Cryst. 22, 389-393. OpenMoleN, Interactive Intelligent Structure solution (1997) Nonius B.V., Delft, The Netherlands. KappaCCD Operation Manual (1997), Nonius B.V., Delft, The Nederlands. Otwinowski, Z. & Minor, W. (1997), Methods in Enzymology, 276, 307-326. ; _publ_section_figure_captions ; ? ; _publ_section_acknowledgements ; ? ; #=============================================================================== # If more than one structure is reported, sections 5-10 should be filled in # per structure. For each data set, replace the ? in the data_? line below # by a unique identifier. data_st961 #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 'C55 H35 F6 N7 O7 S2 Zn' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C55 H35 F6 N7 O7 S2 Zn' _chemical_formula_weight 1149.42 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C ? 0.002 0.002 International_Tables_Vol_IV_Table_2.3.1 H ? 0.000 0.000 International_Tables_Vol_IV_Table_2.3.1 F ? 0.014 0.010 International_Tables_Vol_IV_Table_2.3.1 N ? 0.004 0.003 International_Tables_Vol_IV_Table_2.3.1 O ? 0.008 0.006 International_Tables_Vol_IV_Table_2.3.1 S ? 0.110 0.124 International_Tables_Vol_IV_Table_2.3.1 Zn ? 0.222 1.431 International_Tables_Vol_IV_Table_2.3.1 #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P-1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' -x,-y,-z _cell_length_a 13.0955(2) _cell_length_b 13.1668(2) _cell_length_c 15.9645(3) _cell_angle_alpha 75.685(5) _cell_angle_beta 84.946(5) _cell_angle_gamma 64.653(5) _cell_volume 2409.96(13) _cell_formula_units_Z 2 _cell_measurement_temperature 173 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_special_details ; Cell parameters refined using Scalepack part of DENZO Z. Otwinowski, W. Minor, 1997 ; _exptl_crystal_description prism _exptl_crystal_colour 'orange' _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.58 _exptl_crystal_density_method 'none' _exptl_crystal_F_000 1172 _exptl_absorpt_coefficient_mu 0.685 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #=============================================================================== # 7. EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 173 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type Mo-K\a _diffrn_source xray_tube _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method '\p scans' _diffrn_measurement_details ; 15900 reflections were collected using program Collect ("Collect" Data collection software, Nonius B.V., 1998) The conditions were as follow : crystal to detector distance = 36. mm. Scan angle = 1.8 deg 1 scans of 50 sec per frame. Data collection was divided into 2 set(s) with the following starting angles and number of frames : Set 1 Theta = 6.30 Omega = 0.00 Kappa = 0.00 91 frames Set 2 Theta = -4.90 Kappa = -167.00 Phi = 0.00 24 frames Friedel pairs were averaged. Internal R = 0.04 ; _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 15900 _diffrn_reflns_av_R_equivalents 0.040 _diffrn_reflns_av_sigmaI/netI 0.333 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.5 _diffrn_reflns_theta_max 27.48 _reflns_number_total 10798 _reflns_number_gt 5337 _reflns_threshold_expression >3.0\s(I) _computing_structure_solution Direct_methods_(SIR,_Burla_et_al.,_1989) _computing_structure_refinement LSFM_OpenMoleN_(_1997) _computing_molecular_graphics ? _computing_publication_material CIFGEN_IN_OpenMoleN_(_1997) #=============================================================================== # 8. REFINEMENT DATA _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_expression ? _refine_ls_extinction_coef ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 5337 _refine_ls_number_parameters 703 _refine_ls_number_restraints 8 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.104 _refine_ls_R_factor_gt 0.037 _refine_ls_wR_factor_all 0.167 _refine_ls_wR_factor_ref 0.039 _refine_ls_goodness_of_fit_all 1.356 _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_shift/su_max 0.007 _refine_ls_shift/esd_mean 0.001 _refine_diff_density_max 0.268 _refine_diff_density_min -0.111 #=============================================================================== # 9. ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_type_symbol ZN 0.25414(3) 0.21975(2) 0.20956(2) 0.0232(1) Uani ? ? Zn O7 0.4283(1) 0.1060(1) 0.2495(1) 0.0252(9) Uani ? ? O N1 0.2021(2) 0.0658(2) 0.2290(1) 0.021(1) Uani ? ? N C1 0.1437(2) 0.0241(2) 0.2907(2) 0.024(1) Uani ? ? C C2 0.1075(2) -0.0581(2) 0.2823(2) 0.035(1) Uani ? ? C C3 0.1350(3) -0.1013(2) 0.2095(2) 0.043(1) Uani ? ? C C4 0.1951(2) -0.0611(2) 0.1461(2) 0.035(1) Uani ? ? C C5 0.2265(2) 0.0229(2) 0.1570(2) 0.023(1) Uani ? ? C C6 0.2855(2) 0.0736(2) 0.0871(2) 0.024(1) Uani ? ? C N2 0.2911(2) 0.1708(2) 0.0945(1) 0.021(1) Uani ? ? N C7 0.3412(2) 0.2227(2) 0.0330(2) 0.022(1) Uani ? ? C C8 0.3864(3) 0.1797(2) -0.0390(2) 0.037(2) Uani ? ? C C9 0.3796(3) 0.0810(2) -0.0467(2) 0.044(2) Uani ? ? C C10 0.3301(2) 0.0268(2) 0.0165(2) 0.036(1) Uani ? ? C C11 0.3416(2) 0.3311(2) 0.0461(2) 0.021(1) Uani ? ? C N3 0.2989(2) 0.3612(2) 0.1208(1) 0.022(1) Uani ? ? N C12 0.2899(2) 0.4644(2) 0.1304(2) 0.025(1) Uani ? ? C C13 0.3241(3) 0.5359(2) 0.0679(2) 0.033(1) Uani ? ? C C14 0.3697(2) 0.5031(2) -0.0074(2) 0.034(2) Uani ? ? C C15 0.3787(2) 0.3991(2) -0.0185(2) 0.028(1) Uani ? ? C N4 0.0787(2) 0.3347(2) 0.1937(1) 0.027(1) Uani ? ? N C16 0.0087(3) 0.3699(2) 0.1272(2) 0.039(2) Uani ? ? C C17 -0.1039(3) 0.4445(3) 0.1278(2) 0.043(2) Uani ? ? C C18 -0.1485(3) 0.4847(2) 0.2006(2) 0.038(2) Uani ? ? C C19 -0.0773(2) 0.4479(2) 0.2733(2) 0.029(1) Uani ? ? C C20 0.0364(2) 0.3734(2) 0.2663(2) 0.024(1) Uani ? ? C C21 0.1138(2) 0.3321(2) 0.3382(2) 0.022(1) Uani ? ? C N5 0.2238(2) 0.2616(1) 0.3278(1) 0.022(1) Uani ? ? N C22 0.2959(2) 0.2245(2) 0.3934(2) 0.024(1) Uani ? ? C C23 0.2633(2) 0.2533(2) 0.4733(2) 0.030(1) Uani ? ? C C24 0.1527(2) 0.3212(2) 0.4845(2) 0.033(1) Uani ? ? C C25 0.0729(2) 0.3639(2) 0.4171(2) 0.028(1) Uani ? ? C C26 -0.0438(2) 0.4369(2) 0.4225(2) 0.035(1) Uani ? ? C C27 -0.1152(2) 0.4789(2) 0.3545(2) 0.034(2) Uani ? ? C C28 0.1134(2) 0.0654(2) 0.3733(2) 0.024(1) Uani ? ? C C29 0.1943(2) 0.0274(2) 0.4387(2) 0.022(1) Uani ? ? C C30 0.3120(2) -0.0408(2) 0.4300(2) 0.028(1) Uani ? ? C C31 0.3869(2) -0.0727(2) 0.4954(2) 0.030(2) Uani ? ? C C32 0.3498(3) -0.0419(2) 0.5751(2) 0.035(2) Uani ? ? C C33 0.2387(3) 0.0203(2) 0.5870(2) 0.032(1) Uani ? ? C C34 0.1572(2) 0.0571(2) 0.5207(2) 0.026(1) Uani ? ? C N6 0.0486(2) 0.1201(2) 0.5364(1) 0.027(1) Uani ? ? N C35 -0.0277(2) 0.1574(2) 0.4730(2) 0.026(1) Uani ? ? C C36 -0.1437(2) 0.2271(2) 0.4881(2) 0.034(1) Uani ? ? C C37 -0.2235(2) 0.2680(2) 0.4269(2) 0.037(2) Uani ? ? C C38 -0.1968(2) 0.2449(2) 0.3439(2) 0.034(2) Uani ? ? C C39 -0.0885(2) 0.1796(2) 0.3253(2) 0.033(1) Uani ? ? C C40 -0.0004(2) 0.1335(2) 0.3881(2) 0.026(1) Uani ? ? C C41 0.2395(2) 0.5038(2) 0.2112(2) 0.027(1) Uani ? ? C C42 0.3080(2) 0.4682(2) 0.2847(2) 0.026(1) Uani ? ? C C43 0.4224(2) 0.3865(2) 0.2912(2) 0.032(1) Uani ? ? C C44 0.4842(2) 0.3535(2) 0.3644(2) 0.036(2) Uani ? ? C C45 0.4354(2) 0.4015(2) 0.4368(2) 0.041(2) Uani ? ? C C46 0.3276(3) 0.4806(2) 0.4334(2) 0.041(2) Uani ? ? C C47 0.2589(2) 0.5173(2) 0.3579(2) 0.030(1) Uani ? ? C N7 0.1517(2) 0.5969(2) 0.3572(2) 0.034(1) Uani ? ? N C48 0.0871(2) 0.6311(2) 0.2865(2) 0.031(1) Uani ? ? C C49 -0.0256(3) 0.7177(2) 0.2853(2) 0.037(2) Uani ? ? C C50 -0.0940(3) 0.7554(2) 0.2156(2) 0.044(2) Uani ? ? C C51 -0.0557(3) 0.7118(3) 0.1404(2) 0.045(2) Uani ? ? C C52 0.0513(3) 0.6307(2) 0.1377(2) 0.040(2) Uani ? ? C C53 0.1273(2) 0.5875(2) 0.2092(2) 0.030(1) Uani ? ? C S1 0.44297(7) 0.22652(6) 0.71608(5) 0.0303(4) Uani ? ? S O1 0.3452(2) 0.2799(2) 0.7641(1) 0.044(1) Uani ? ? O O2 0.5243(2) 0.1156(1) 0.7627(1) 0.036(1) Uani ? ? O O3 0.4228(2) 0.2310(2) 0.6287(1) 0.057(1) Uani ? ? O C54 0.5150(3) 0.3189(2) 0.7067(2) 0.055(2) Uani ? ? C F1 0.6096(2) 0.2836(2) 0.6628(2) 0.089(1) Uani ? ? F F2 0.4497(2) 0.4263(1) 0.6653(2) 0.082(1) Uani ? ? F F3 0.5429(2) 0.3218(1) 0.7837(1) 0.104(1) Uani ? ? F S2 0.65742(7) 0.18866(6) 0.11135(5) 0.0367(4) Uani ? ? S O4 0.6121(2) 0.1054(1) 0.1488(1) 0.055(1) Uani ? ? O O5 0.6317(2) 0.2773(1) 0.1572(1) 0.052(1) Uani ? ? O O6 0.6463(2) 0.2262(1) 0.0184(1) 0.041(1) Uani ? ? O C55 0.8077(3) 0.1053(2) 0.1274(2) 0.047(2) Uani ? ? C F4 0.8638(2) 0.1710(2) 0.1029(1) 0.079(1) Uani ? ? F F5 0.8486(2) 0.0232(1) 0.0820(1) 0.058(1) Uani ? ? F F6 0.8376(2) 0.0509(1) 0.2096(1) 0.065(1) Uani ? ? F H01 0.4440 0.0292 0.2537 0.0344 Uiso ? ? H H02 0.4933 0.1216 0.2115 0.0343 Uiso ? ? H H1 0.0644 -0.0838 0.3262 0.0421 Uiso calc C2 H H2 0.1125 -0.1587 0.2031 0.0499 Uiso calc C3 H H3 0.2149 -0.0904 0.0954 0.0438 Uiso calc C4 H H4 0.4213 0.2175 -0.0823 0.0471 Uiso calc C8 H H5 0.4095 0.0502 -0.0959 0.0532 Uiso calc C9 H H6 0.3264 -0.0421 0.0119 0.0430 Uiso calc C10 H H7 0.3162 0.6077 0.0767 0.0436 Uiso calc C13 H H8 0.3944 0.5511 -0.0507 0.0440 Uiso calc C14 H H9 0.4099 0.3743 -0.0697 0.0379 Uiso calc C15 H H10 0.0374 0.3425 0.0764 0.0537 Uiso calc C16 H H11 -0.1506 0.4681 0.0781 0.0629 Uiso calc C17 H H12 -0.2259 0.5363 0.2017 0.0579 Uiso calc C18 H H13 0.3729 0.1763 0.3859 0.0315 Uiso calc C22 H H14 0.3174 0.2260 0.5189 0.0382 Uiso calc C23 H H15 0.1292 0.3399 0.5389 0.0413 Uiso calc C24 H H16 -0.0719 0.4565 0.4760 0.0443 Uiso calc C26 H H17 -0.1918 0.5298 0.3600 0.0465 Uiso calc C27 H H18 0.3383 -0.0642 0.3775 0.0362 Uiso calc C30 H H19 0.4651 -0.1163 0.4876 0.0428 Uiso calc C31 H H20 0.4030 -0.0649 0.6205 0.0482 Uiso calc C32 H H21 0.2150 0.0397 0.6411 0.0428 Uiso calc C33 H H22 -0.1641 0.2446 0.5432 0.0422 Uiso calc C36 H H23 -0.2995 0.3134 0.4392 0.0487 Uiso calc C37 H H24 -0.2548 0.2751 0.3009 0.0453 Uiso calc C38 H H25 -0.0716 0.1646 0.2693 0.0409 Uiso calc C39 H H26 0.4564 0.3544 0.2432 0.0397 Uiso calc C43 H H27 0.5606 0.2980 0.3677 0.0474 Uiso calc C44 H H28 0.4795 0.3773 0.4881 0.0503 Uiso calc C45 H H29 0.2969 0.5124 0.4821 0.0489 Uiso calc C46 H H30 -0.0528 0.7493 0.3345 0.0526 Uiso calc C49 H H31 -0.1693 0.8121 0.2168 0.0660 Uiso calc C50 H H32 -0.1051 0.7396 0.0917 0.0654 Uiso calc C51 H H33 0.0758 0.6023 0.0869 0.0539 Uiso calc C52 H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol ZN 0.0221(2) 0.0280(1) 0.0202(2) -0.0059(1) 0.0025(1) -0.0104(1) Zn O7 0.0225(9) 0.0234(8) 0.030(1) -0.0071(6) 0.0035(8) -0.0084(7) O N1 0.021(1) 0.0233(9) 0.018(1) -0.0078(7) 0.002(1) -0.0062(8) N C1 0.022(1) 0.026(1) 0.023(1) -0.0094(9) 0.000(1) -0.006(1) C C2 0.039(1) 0.039(1) 0.029(2) -0.0256(9) 0.009(1) -0.010(1) C C3 0.052(2) 0.039(1) 0.040(2) -0.0293(9) 0.007(1) -0.019(1) C C4 0.049(2) 0.037(1) 0.024(2) -0.024(1) 0.011(1) -0.015(1) C C5 0.025(1) 0.024(1) 0.022(1) -0.0084(9) 0.001(1) -0.008(1) C C6 0.025(1) 0.025(1) 0.021(1) -0.0112(9) 0.002(1) -0.006(1) C N2 0.022(1) 0.0218(9) 0.018(1) -0.0090(7) 0.001(1) -0.0032(8) N C7 0.023(1) 0.023(1) 0.020(1) -0.0070(9) -0.002(1) -0.003(1) C C8 0.046(2) 0.042(1) 0.027(2) -0.024(1) 0.014(1) -0.015(1) C C9 0.059(2) 0.048(1) 0.031(2) -0.031(1) 0.020(1) -0.024(1) C C10 0.042(2) 0.036(1) 0.030(2) -0.021(1) 0.010(1) -0.019(1) C C11 0.019(1) 0.022(1) 0.021(1) -0.0066(9) -0.002(1) 0.000(1) C N3 0.021(1) 0.0231(9) 0.023(1) -0.0081(7) 0.002(1) -0.0061(8) N C12 0.024(1) 0.025(1) 0.027(2) -0.0098(9) 0.001(1) -0.006(1) C C13 0.038(2) 0.026(1) 0.038(2) -0.015(1) -0.000(1) -0.006(1) C C14 0.036(2) 0.033(1) 0.032(2) -0.018(1) -0.000(1) 0.001(1) C C15 0.023(1) 0.033(1) 0.028(2) -0.009(1) 0.002(1) -0.008(1) C N4 0.026(1) 0.029(1) 0.027(1) -0.0079(8) 0.000(1) -0.0130(8) N C16 0.034(2) 0.047(1) 0.037(2) -0.005(1) -0.006(1) -0.020(1) C C17 0.031(2) 0.054(2) 0.046(2) 0.001(1) -0.017(2) -0.017(1) C C18 0.022(2) 0.041(1) 0.063(2) -0.003(1) -0.003(2) -0.017(1) C C19 0.022(1) 0.026(1) 0.042(2) -0.0084(9) 0.002(1) -0.010(1) C C20 0.021(1) 0.022(1) 0.029(2) -0.0094(9) 0.004(1) -0.008(1) C C21 0.024(1) 0.017(1) 0.026(1) -0.0107(8) 0.005(1) -0.007(1) C N5 0.020(1) 0.0216(9) 0.025(1) -0.0104(7) 0.004(1) -0.0090(8) N C22 0.025(1) 0.024(1) 0.023(2) -0.0126(9) -0.000(1) -0.001(1) C C23 0.044(2) 0.032(1) 0.020(2) -0.0235(9) 0.001(1) -0.005(1) C C24 0.044(2) 0.032(1) 0.026(2) -0.021(1) 0.012(1) -0.014(1) C C25 0.035(1) 0.024(1) 0.026(1) -0.0166(9) 0.008(1) -0.012(1) C C26 0.034(2) 0.033(1) 0.038(2) -0.013(1) 0.018(1) -0.019(1) C C27 0.024(2) 0.031(1) 0.052(2) -0.008(1) 0.016(1) -0.021(1) C C28 0.025(1) 0.025(1) 0.022(1) -0.0156(8) 0.006(1) -0.006(1) C C29 0.025(1) 0.020(1) 0.020(1) -0.0124(9) 0.004(1) -0.002(1) C C30 0.028(1) 0.027(1) 0.027(2) -0.0112(9) 0.005(1) -0.007(1) C C31 0.023(2) 0.035(1) 0.034(2) -0.005(1) -0.002(1) -0.008(1) C C32 0.033(2) 0.037(1) 0.034(2) -0.008(1) -0.012(1) -0.004(1) C C33 0.041(2) 0.032(1) 0.024(2) -0.015(1) 0.000(1) -0.007(1) C C34 0.030(1) 0.025(1) 0.024(1) -0.0151(9) 0.004(1) -0.006(1) C N6 0.029(1) 0.029(1) 0.024(1) -0.0124(8) 0.004(1) -0.0091(8) N C35 0.029(1) 0.022(1) 0.027(2) -0.0163(8) 0.007(1) -0.009(1) C C36 0.030(1) 0.035(1) 0.038(2) -0.017(1) 0.009(1) -0.015(1) C C37 0.023(1) 0.043(1) 0.052(2) -0.013(1) 0.008(1) -0.026(1) C C38 0.024(1) 0.038(1) 0.044(2) -0.014(1) -0.006(1) -0.008(1) C C39 0.032(1) 0.039(1) 0.029(2) -0.019(1) 0.004(1) -0.012(1) C C40 0.027(1) 0.025(1) 0.026(2) -0.0166(8) 0.003(1) -0.007(1) C C41 0.033(1) 0.020(1) 0.030(2) -0.0154(9) 0.006(1) -0.007(1) C C42 0.029(1) 0.020(1) 0.032(2) -0.0134(9) 0.008(1) -0.009(1) C C43 0.032(1) 0.032(1) 0.033(2) -0.0172(9) 0.004(1) -0.010(1) C C44 0.033(2) 0.034(1) 0.043(2) -0.017(1) -0.000(1) -0.003(1) C C45 0.038(2) 0.054(1) 0.032(2) -0.029(1) -0.007(1) -0.004(1) C C46 0.049(2) 0.045(1) 0.031(2) -0.030(1) 0.008(1) -0.014(1) C C47 0.034(1) 0.026(1) 0.032(2) -0.0186(9) 0.007(1) -0.009(1) C N7 0.040(1) 0.028(1) 0.035(1) -0.0157(8) 0.010(1) -0.0108(9) N C48 0.033(2) 0.023(1) 0.038(2) -0.0133(9) 0.011(1) -0.010(1) C C49 0.037(2) 0.027(1) 0.050(2) -0.009(1) 0.016(2) -0.009(1) C C50 0.035(2) 0.034(2) 0.071(2) -0.007(1) 0.010(2) -0.007(2) C C51 0.035(2) 0.044(2) 0.060(2) -0.007(1) -0.010(2) -0.006(2) C C52 0.037(2) 0.039(1) 0.044(2) -0.011(1) -0.001(2) -0.011(1) C C53 0.032(1) 0.022(1) 0.038(2) -0.0131(9) 0.004(1) -0.007(1) C S1 0.0308(4) 0.0312(3) 0.0288(4) -0.0084(3) 0.0011(3) -0.0068(3) S O1 0.037(1) 0.046(1) 0.051(1) 0.001(1) 0.015(1) -0.009(1) O O2 0.038(1) 0.0269(9) 0.046(1) -0.0064(7) -0.002(1) -0.0054(8) O O3 0.069(1) 0.082(1) 0.033(1) -0.0344(9) -0.009(1) -0.0149(9) O C54 0.063(2) 0.047(2) 0.055(2) -0.027(1) 0.008(2) -0.011(1) C F1 0.072(1) 0.093(1) 0.106(2) -0.0570(8) 0.028(1) -0.024(1) F F2 0.117(2) 0.0394(9) 0.121(2) -0.0361(9) 0.003(2) 0.004(1) F F3 0.118(1) 0.1018(9) 0.093(1) -0.0679(7) -0.004(1) -0.0491(8) F S2 0.0412(4) 0.0311(3) 0.0385(4) -0.0176(3) 0.0101(4) -0.0138(3) S O4 0.059(1) 0.0452(9) 0.063(1) -0.0371(7) 0.030(1) -0.0213(9) O O5 0.080(1) 0.0358(9) 0.050(1) -0.0260(8) 0.020(1) -0.0242(8) O O6 0.053(1) 0.0388(9) 0.034(1) -0.0156(8) -0.006(1) -0.0052(8) O C55 0.054(2) 0.052(1) 0.037(2) -0.030(1) 0.001(2) -0.010(1) C F4 0.065(1) 0.095(1) 0.080(2) -0.0574(7) 0.003(1) -0.012(1) F F5 0.049(1) 0.0644(9) 0.063(1) -0.0006(8) -0.003(1) -0.0337(8) F F6 0.086(1) 0.073(1) 0.044(1) -0.0302(9) -0.021(1) -0.0035(9) F # 10. MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ZN O7 2.171(2) . . ? ZN N1 2.346(2) . . ? ZN N2 2.045(2) . . ? ZN N3 2.303(2) . . ? ZN N4 2.137(3) . . ? ZN N5 2.054(2) . . ? O7 H01 0.9282 . . ? O7 H02 1.0632 . . ? N1 C1 1.348(4) . . ? N1 C5 1.358(3) . . ? C1 C2 1.391(4) . . ? C1 C28 1.507(4) . . ? C2 C3 1.372(4) . . ? C3 C4 1.368(5) . . ? C4 C5 1.387(4) . . ? C5 C6 1.486(4) . . ? C6 N2 1.347(3) . . ? C6 C10 1.381(4) . . ? N2 C7 1.342(4) . . ? C7 C8 1.381(4) . . ? C7 C11 1.494(4) . . ? C8 C9 1.376(4) . . ? C9 C10 1.368(5) . . ? C11 N3 1.350(4) . . ? C11 C15 1.389(4) . . ? N3 C12 1.359(3) . . ? C12 C13 1.378(4) . . ? C12 C41 1.501(4) . . ? C13 C14 1.377(4) . . ? C14 C15 1.378(4) . . ? N4 C16 1.322(4) . . ? N4 C20 1.360(4) . . ? C16 C17 1.379(5) . . ? C17 C18 1.375(5) . . ? C18 C19 1.406(5) . . ? C19 C20 1.402(4) . . ? C19 C27 1.438(5) . . ? C20 C21 1.437(5) . . ? C21 N5 1.362(4) . . ? C21 C25 1.413(4) . . ? N5 C22 1.324(4) . . ? C22 C23 1.399(4) . . ? C23 C24 1.362(5) . . ? C24 C25 1.400(5) . . ? C25 C26 1.423(5) . . ? C26 C27 1.342(5) . . ? C28 C29 1.396(4) . . ? C28 C40 1.407(4) . . ? C29 C30 1.428(4) . . ? C29 C34 1.442(4) . . ? C30 C31 1.356(5) . . ? C31 C32 1.412(5) . . ? C32 C33 1.353(5) . . ? C33 C34 1.413(5) . . ? C34 N6 1.344(4) . . ? N6 C35 1.332(4) . . ? C35 C36 1.435(5) . . ? C35 C40 1.447(4) . . ? C36 C37 1.333(5) . . ? C37 C38 1.413(5) . . ? C38 C39 1.359(5) . . ? C39 C40 1.417(5) . . ? C41 C42 1.398(5) . . ? C41 C53 1.407(5) . . ? C42 C43 1.416(5) . . ? C42 C47 1.444(4) . . ? C43 C44 1.351(5) . . ? C44 C45 1.424(5) . . ? C45 C46 1.344(5) . . ? C46 C47 1.424(5) . . ? C47 N7 1.345(4) . . ? N7 C48 1.336(5) . . ? C48 C49 1.425(5) . . ? C48 C53 1.452(4) . . ? C49 C50 1.345(6) . . ? C50 C51 1.418(5) . . ? C51 C52 1.355(5) . . ? C52 C53 1.418(5) . . ? S1 O1 1.429(2) . . ? S1 O2 1.447(2) . . ? S1 O3 1.425(3) . . ? S1 C54 1.805(4) . . ? O2 H01 1.8509 . 2_656 ? C54 F1 1.325(4) . . ? C54 F2 1.331(5) . . ? C54 F3 1.327(5) . . ? S2 O4 1.443(2) . . ? S2 O5 1.432(2) . . ? S2 O6 1.442(3) . . ? S2 C55 1.801(4) . . ? O4 H02 1.7367 . . ? C55 F4 1.330(4) . . ? C55 F5 1.344(4) . . ? C55 F6 1.332(4) . . ? H01 H02 1.5936 . . ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O7 ZN N1 93.09(8) . . . ? O7 ZN N2 87.49(9) . . . ? O7 ZN N3 93.96(9) . . . ? O7 ZN N4 169.70(9) . . . ? O7 ZN N5 89.87(9) . . . ? N1 ZN N2 75.88(9) . . . ? N1 ZN N3 150.72(9) . . . ? N1 ZN N4 88.09(9) . . . ? N1 ZN N5 103.26(9) . . . ? N2 ZN N3 76.08(9) . . . ? N2 ZN N4 102.7(1) . . . ? N2 ZN N5 177.2(1) . . . ? N3 ZN N4 89.9(1) . . . ? N3 ZN N5 105.14(9) . . . ? N4 ZN N5 79.9(1) . . . ? H01 O7 H02 106.11 . . . ? C1 N1 C5 117.1(2) . . . ? N1 C1 C2 122.7(3) . . . ? N1 C1 C28 121.1(2) . . . ? C2 C1 C28 116.2(3) . . . ? C1 C2 C3 119.0(3) . . . ? C2 C3 C4 119.5(3) . . . ? C3 C4 C5 119.1(3) . . . ? N1 C5 C4 122.6(3) . . . ? N1 C5 C6 117.0(2) . . . ? C4 C5 C6 120.4(3) . . . ? C5 C6 N2 116.4(2) . . . ? C5 C6 C10 122.7(3) . . . ? N2 C6 C10 120.9(3) . . . ? C6 N2 C7 119.7(2) . . . ? N2 C7 C8 121.6(3) . . . ? N2 C7 C11 115.9(3) . . . ? C8 C7 C11 122.5(3) . . . ? C7 C8 C9 118.4(3) . . . ? C8 C9 C10 120.2(3) . . . ? C6 C10 C9 119.2(3) . . . ? C7 C11 N3 116.7(3) . . . ? C7 C11 C15 120.6(3) . . . ? N3 C11 C15 122.7(3) . . . ? C11 N3 C12 117.2(3) . . . ? N3 C12 C13 122.4(3) . . . ? N3 C12 C41 119.4(3) . . . ? C13 C12 C41 118.3(3) . . . ? C12 C13 C14 119.9(3) . . . ? C13 C14 C15 118.5(3) . . . ? C11 C15 C14 119.3(3) . . . ? C16 N4 C20 117.8(3) . . . ? N4 C16 C17 123.2(3) . . . ? C16 C17 C18 119.9(4) . . . ? C17 C18 C19 118.7(3) . . . ? C18 C19 C20 117.5(3) . . . ? C18 C19 C27 123.9(3) . . . ? C20 C19 C27 118.6(3) . . . ? N4 C20 C19 122.9(3) . . . ? N4 C20 C21 116.7(3) . . . ? C19 C20 C21 120.4(3) . . . ? C20 C21 N5 118.2(3) . . . ? C20 C21 C25 119.2(3) . . . ? N5 C21 C25 122.6(3) . . . ? C21 N5 C22 118.5(3) . . . ? N5 C22 C23 122.8(3) . . . ? C22 C23 C24 118.7(3) . . . ? C23 C24 C25 121.0(3) . . . ? C21 C25 C24 116.4(3) . . . ? C21 C25 C26 118.8(3) . . . ? C24 C25 C26 124.8(3) . . . ? C25 C26 C27 122.0(3) . . . ? C19 C27 C26 120.9(3) . . . ? C1 C28 C29 120.9(3) . . . ? C1 C28 C40 119.2(3) . . . ? C29 C28 C40 119.6(3) . . . ? C28 C29 C30 124.0(3) . . . ? C28 C29 C34 118.3(3) . . . ? C30 C29 C34 117.7(3) . . . ? C29 C30 C31 121.1(3) . . . ? C30 C31 C32 120.6(3) . . . ? C31 C32 C33 120.3(3) . . . ? C32 C33 C34 121.4(3) . . . ? C29 C34 C33 118.8(3) . . . ? C29 C34 N6 122.8(3) . . . ? C33 C34 N6 118.4(3) . . . ? C34 N6 C35 118.4(3) . . . ? N6 C35 C36 119.0(3) . . . ? N6 C35 C40 123.7(3) . . . ? C36 C35 C40 117.3(3) . . . ? C35 C36 C37 121.6(3) . . . ? C36 C37 C38 121.1(3) . . . ? C37 C38 C39 120.2(3) . . . ? C38 C39 C40 121.1(3) . . . ? C28 C40 C35 117.2(3) . . . ? C28 C40 C39 124.1(3) . . . ? C35 C40 C39 118.7(3) . . . ? C12 C41 C42 119.8(3) . . . ? C12 C41 C53 119.7(3) . . . ? C42 C41 C53 120.1(3) . . . ? C41 C42 C43 123.6(3) . . . ? C41 C42 C47 118.0(3) . . . ? C43 C42 C47 118.4(3) . . . ? C42 C43 C44 121.1(3) . . . ? C43 C44 C45 120.4(3) . . . ? C44 C45 C46 120.8(4) . . . ? C45 C46 C47 120.9(3) . . . ? C42 C47 C46 118.4(3) . . . ? C42 C47 N7 122.7(3) . . . ? C46 C47 N7 118.9(3) . . . ? C47 N7 C48 118.9(3) . . . ? N7 C48 C49 118.7(3) . . . ? N7 C48 C53 123.2(3) . . . ? C49 C48 C53 118.1(4) . . . ? C48 C49 C50 121.0(3) . . . ? C49 C50 C51 121.0(4) . . . ? C50 C51 C52 120.3(4) . . . ? C51 C52 C53 121.3(3) . . . ? C41 C53 C48 117.1(3) . . . ? C41 C53 C52 124.6(3) . . . ? C48 C53 C52 118.2(3) . . . ? O1 S1 O2 114.5(2) . . . ? O1 S1 O3 116.0(2) . . . ? O1 S1 C54 102.7(2) . . . ? O2 S1 O3 114.3(2) . . . ? O2 S1 C54 103.1(2) . . . ? O3 S1 C54 103.9(2) . . . ? S1 O2 H01 127.96 . . 2_656 ? S1 C54 F1 112.1(3) . . . ? S1 C54 F2 110.5(3) . . . ? S1 C54 F3 111.5(3) . . . ? F1 C54 F2 107.2(4) . . . ? F1 C54 F3 107.0(4) . . . ? F2 C54 F3 108.3(3) . . . ? O4 S2 O5 114.6(1) . . . ? O4 S2 O6 114.3(2) . . . ? O4 S2 C55 103.3(2) . . . ? O5 S2 O6 116.06(9) . . . ? O5 S2 C55 103.9(2) . . . ? O6 S2 C55 102.3(2) . . . ? S2 O4 H02 129.40 . . . ? S2 C55 F4 111.8(3) . . . ? S2 C55 F5 112.0(3) . . . ? S2 C55 F6 113.1(3) . . . ? F4 C55 F5 106.7(3) . . . ? F4 C55 F6 106.5(3) . . . ? F5 C55 F6 106.2(3) . . . ?