# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name _publ_author_address 'Lilit Aboshyan Sorgho' ; Department of Inorganic, Analytical and Applied Chemistry University of Geneva 30, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; 'Martine Cantuel' ; Department of Inorganic, Analytical and Applied Chemistry University of Geneva 30, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; 'Gerald Bernardinelli' ; Laboratoiry of X-ray Crystallography University of Geneva 24, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; 'Claude Piguet' ; Department of Inorganic, Analytical and Applied Chemistry University of Geneva 30, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; _publ_contact_author ; Prof. Claude Piguet Department of Inorganic, Analytical and Applied Chemistry University of Geneva 30, quai E. Ansermet CH - 1211 Geneva 4 Switzerland ; _publ_contact_author_email Claude.Piguet@unige.ch _publ_contact_author_phone '41 22 379 60 34' data_LILIT _database_code_depnum_ccdc_archive 'CCDC 865559' #TrackingRef 'lilit.cif' #--[(Zn2(L6)Cl](CF3SO3)3.2H2O.4CH3CN--------------------------------- _audit_creation_date 2007-04-30 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record 2012-02-03 _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.0.1 _chemical_formula_moiety ; C52 H47 Cl F3 N11 O5 S Zn2 , 2(C2 F6 O6 S2) , 4(C2 H3 N) ' ; _chemical_formula_sum 'C62 H59 Cl F9 N15 O11 S3 Zn2' _chemical_formula_weight 1623.7 _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 12.4234(8) _cell_length_b 17.5344(12) _cell_length_c 18.8655(13) _cell_angle_alpha 68.137(8) _cell_angle_beta 71.102(7) _cell_angle_gamma 73.688(8) _cell_volume 3547.8(5) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.52 _exptl_crystal_F_000 1660 _exptl_crystal_density_meas not_measured _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _cell_measurement_reflns_used 8000 _cell_measurement_theta_min 3.5 _cell_measurement_theta_max 51.2 _cell_measurement_temperature 150 _exptl_absorpt_coefficient_mu .894 _exptl_crystal_description prism _exptl_crystal_size_max .25 _exptl_crystal_size_mid .13 _exptl_crystal_size_min .054 _exptl_crystal_colour colorless _diffrn_measurement_device_type 'Stoe Ipds' _diffrn_measurement_method \f _diffrn_detector_area_resol_mean 6 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details 'XRED; Stoe & Cie, 1999' _exptl_absorpt_correction_T_min .8203 _exptl_absorpt_correction_T_max .9495 _diffrn_reflns_number 26547 _reflns_number_total 12893 _reflns_number_gt 5709 _reflns_threshold_expression 'refl observed if Fo > 2.99 \s(Fo)' _diffrn_reflns_theta_max 25.3 _diffrn_reflns_theta_full 25.3 _diffrn_measured_fraction_theta_max 1.0 _diffrn_measured_fraction_theta_full 1.0 _diffrn_reflns_av_R_equivalents .095 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_standards_decay_% 0 _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt .051 _refine_ls_wR_factor_ref .046 _refine_ls_goodness_of_fit_ref 1.01(1) _refine_ls_number_reflns 5816 _refine_ls_number_parameters 1000 _refine_ls_weighting_scheme calc _refine_ls_weighting_details \w=1/[\s^2^(Fo)+0.00025(Fo^2^)] _refine_ls_hydrogen_treatment noref _refine_ls_shift/su_max .015 _refine_diff_density_max 1.151 _refine_diff_density_min -1.015 _refine_ls_extinction_method none _refine_ls_abs_structure_details none _refine_special_details ; Hydrogen treatment: - Hydrogen atoms of water molecules and methyl groups were refined with restraints on bond lengths and bond angles and blocked in the last cylcles. - Other coordinates of hydrogen atoms were calulated. Disorders: The CF3SO3 "c" is disordered and have been refined on two sites with restraints on bond lengths and bond angles and population parameters of 0.5 ; _computing_data_collection 'EXPOSE (Stoe & Cie, 1999)' _computing_cell_refinement 'CELL (Stoe & Cie, 1999)' _computing_data_reduction 'XRED (Stoe & Cie, 1999)' _computing_structure_solution SIR97 _computing_structure_refinement xtal_CRYLSQ _computing_molecular_graphics xtal_gx3 _computing_publication_material xtal_CIFIO loop_ _atom_type_symbol _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag C Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .002 .002 H Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 0 0 Cl Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .132 .159 F Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .014 .01 N Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .004 .003 O Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .008 .006 S Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .11 .124 Zn Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 .222 1.431 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_adp_type Zn1 .28603(8) .60852(6) .41164(5) .0360(11) 1.00000 Uani Zn2 .15196(7) .99590(6) .23556(5) .0282(10) 1.00000 Uani N1 .3317(6) .4833(5) .4796(4) .038(8) 1.00000 Uani N2 .4682(5) .5767(5) .3676(4) .037(8) 1.00000 Uani N3 .6263(6) .4780(5) .3543(4) .040(9) 1.00000 Uani N4 .2696(5) .9892(4) .1292(4) .027(7) 1.00000 Uani N5 .2863(5) .9857(4) .0093(4) .031(7) 1.00000 Uani N6 .0450(5) 1.0586(4) .1538(3) .025(7) 1.00000 Uani N7 .1282(5) .5772(5) .4943(4) .038(8) 1.00000 Uani N8 .0389(6) .4898(5) .6042(4) .039(9) 1.00000 Uani N9 .0244(5) 1.0190(4) .3321(4) .029(7) 1.00000 Uani N10 -.0492(6) 1.0900(4) .4190(4) .032(7) 1.00000 Uani N11 .1914(5) 1.1049(4) .2423(4) .032(7) 1.00000 Uani C1 .4392(7) .4403(6) .4619(5) .044(11) 1.00000 Uani C2 .4710(7) .3573(7) .5015(6) .050(12) 1.00000 Uani C3 .3874(9) .3177(6) .5626(5) .049(11) 1.00000 Uani C4 .2779(7) .3605(6) .5811(5) .043(11) 1.00000 Uani C5 .2506(7) .4440(6) .5386(5) .039(10) 1.00000 Uani C6 .5136(7) .4972(6) .3940(5) .039(10) 1.00000 Uani C7 .5541(6) .6127(5) .3060(5) .033(9) 1.00000 Uani C8 .5516(6) .6949(6) .2576(5) .038(10) 1.00000 Uani C9 .6514(6) .7161(6) .1983(5) .037(10) 1.00000 Uani C10 .7494(7) .6518(6) .1919(5) .044(11) 1.00000 Uani C11 .7524(7) .5713(6) .2389(6) .047(11) 1.00000 Uani C12 .6523(7) .5521(6) .2968(5) .040(10) 1.00000 Uani C13 .6588(7) .8054(6) .1475(5) .049(11) 1.00000 Uani C14 .5607(6) .8523(5) .1070(5) .034(9) 1.00000 Uani C15 .4654(6) .8973(5) .1448(4) .035(9) 1.00000 Uani C16 .3767(6) .9392(5) .1068(4) .029(8) 1.00000 Uani C17 .3857(7) .9382(5) .0310(5) .032(9) 1.00000 Uani C18 .4851(7) .8934(5) -.0079(5) .037(9) 1.00000 Uani C19 .5695(7) .8501(6) .0322(5) .043(10) 1.00000 Uani C20 .2193(6) 1.0147(5) .0706(4) .028(8) 1.00000 Uani C21 .1007(6) 1.0635(5) .0773(4) .027(8) 1.00000 Uani C22 .0484(7) 1.1074(5) .0180(4) .034(9) 1.00000 Uani C23 -.0666(7) 1.1488(6) .0339(5) .039(10) 1.00000 Uani C24 -.1263(6) 1.1422(5) .1123(5) .037(10) 1.00000 Uani C25 -.0645(6) 1.0983(5) .1691(4) .029(8) 1.00000 Uani C26 .1392(7) .5016(5) .5471(5) .033(9) 1.00000 Uani C27 .0135(7) .6172(6) .5170(5) .035(10) 1.00000 Uani C28 -.0433(7) .6966(6) .4833(4) .035(9) 1.00000 Uani C29 -.1593(7) .7205(6) .5191(5) .036(10) 1.00000 Uani C30 -.2119(7) .6634(6) .5893(5) .036(10) 1.00000 Uani C31 -.1573(7) .5861(6) .6234(5) .041(10) 1.00000 Uani C32 -.0410(7) .5631(6) .5858(5) .039(10) 1.00000 Uani C33 -.2305(6) .8030(6) .4846(5) .038(9) 1.00000 Uani C34 -.1856(6) .8813(5) .4700(4) .030(9) 1.00000 Uani C35 -.0995(6) .9091(5) .4025(5) .032(9) 1.00000 Uani C36 -.0612(6) .9793(5) .3921(4) .027(8) 1.00000 Uani C37 -.1066(6) 1.0247(5) .4460(4) .028(8) 1.00000 Uani C38 -.1945(6) .9985(5) .5137(4) .030(8) 1.00000 Uani C39 -.2319(6) .9280(6) .5238(4) .035(9) 1.00000 Uani C40 .0307(6) 1.0858(5) .3487(4) .027(8) 1.00000 Uani C41 .1173(6) 1.1364(5) .2999(4) .028(8) 1.00000 Uani C42 .1339(7) 1.2090(5) .3059(5) .037(9) 1.00000 Uani C43 .2259(8) 1.2460(5) .2565(5) .041(10) 1.00000 Uani C44 .3025(7) 1.2137(6) .1988(5) .044(10) 1.00000 Uani C45 .2789(7) 1.1424(5) .1943(5) .038(10) 1.00000 Uani C46 .7029(7) .3977(6) .3619(6) .054(11) 1.00000 Uani C47 .2535(7) .9901(6) -.0604(5) .045(10) 1.00000 Uani C48 -.2506(7) 1.1839(6) .1355(5) .048(10) 1.00000 Uani C49 .0174(8) .4182(6) .6721(6) .054(12) 1.00000 Uani C50 -.0729(7) 1.1558(5) .4561(4) .039(9) 1.00000 Uani C51 .4061(8) 1.2505(6) .1429(6) .061(13) 1.00000 Uani Cl1 .27270(18) .73312(13) .42568(12) .045(3) 1.00000 Uani O1w .2543(4) .6069(4) .3147(3) .040(6) 1.00000 Uani O2w .2606(4) .9119(3) .3044(3) .040(6) 1.00000 Uani S1a .09290(16) .82579(13) .20193(11) .032(3) 1.00000 Uani O1a .0964(4) .8733(4) .2493(3) .035(6) 1.00000 Uani O2a .1304(5) .8630(4) .1185(3) .049(7) 1.00000 Uani O3a .1326(5) .7384(4) .2310(4) .053(8) 1.00000 Uani C1a -.0622(7) .8321(6) .2178(5) .040(10) 1.00000 Uani F1a -.0798(5) .7898(4) .1767(3) .065(7) 1.00000 Uani F2a -.1108(4) .7961(3) .2934(3) .049(6) 1.00000 Uani F3a -.1155(5) .9094(4) .1950(4) .068(7) 1.00000 Uani S1b .45828(19) .43450(16) .23425(14) .050(3) 1.00000 Uani O1b .4359(6) .5181(5) .2371(4) .071(9) 1.00000 Uani O2b .3715(5) .4164(5) .2118(4) .073(9) 1.00000 Uani O3b .5000(7) .3722(5) .2993(5) .093(11) 1.00000 Uani C1b .5800(10) .4387(9) .1490(9) .082(17) 1.00000 Uani F1b .5562(7) .4985(6) .0853(5) .126(11) 1.00000 Uani F2b .6132(6) .3706(5) .1304(5) .137(12) 1.00000 Uani F3b .6713(6) .4508(6) .1629(5) .130(13) 1.00000 Uani S1c .5364(4) .9635(4) .2999(3) .044(6) .50000 Uani O1c .610(3) .8850(15) .3055(15) .09(3) .50000 Uani O2c .4215(19) .9550(15) .3393(15) .06(3) .50000 Uani O3c .552(2) 1.0169(15) .2183(12) .04(2) .50000 Uani C1c .5771(11) 1.0200(9) .3472(8) .04(3) .50000 Uani F1c .5611(16) .9808(13) .4244(11) .08(3) .50000 Uani F2c .6875(18) 1.0262(13) .3182(11) .064(19) .50000 Uani F3c .5130(11) 1.0966(8) .3358(8) .062(17) .50000 Uani S1c' .4924(4) 1.0272(4) .2916(3) .045(6) .50000 Uani O1c' .4698(13) 1.1065(10) .3072(9) .07(2) .50000 Uani O2c' .3988(18) .9827(14) .3366(11) .04(3) .50000 Uani O3c' .527(3) 1.0405(15) .2077(13) .05(3) .50000 Uani C1c' .6106(12) .9659(9) .3317(8) .07(4) .50000 Uani F1c' .5814(19) .9534(13) .4089(11) .09(3) .50000 Uani F2c' .6370(15) .8926(11) .3210(11) .073(19) .50000 Uani F3c' .7045(17) 1.0047(15) .2977(13) .10(3) .50000 Uani N1m .2165(8) .7952(6) .6898(6) .074(13) 1.00000 Uani C1m .2993(11) .8095(7) .6422(7) .071(15) 1.00000 Uani C2m .4083(13) .8254(8) .5829(9) .13(3) 1.00000 Uani N1n .0170(12) .4417(12) .2207(13) .16(3) 1.00000 Uani C1n .0892(19) .4478(15) .1726(17) .17(5) 1.00000 Uani C2n .1891(19) .4531(10) .1025(14) .17(4) 1.00000 Uani N1o -.1457(9) .7320(7) -.0503(7) .101(15) 1.00000 Uani C1o -.0536(11) .7069(7) -.0789(8) .080(16) 1.00000 Uani C2o .0662(12) .6721(9) -.1140(9) .12(3) 1.00000 Uani N1p .201(3) .6472(14) .0709(16) .22(4) 1.00000 Uani C1p .276(3) .6679(12) .0765(11) .14(4) 1.00000 Uani C2p .3670(16) .6932(12) .0838(12) .16(3) 1.00000 Uani H2 .54973 .32728 .48697 .05000 1.00000 Uiso H3 .40836 .25917 .59288 .05000 1.00000 Uiso H4 .21869 .33117 .62448 .05000 1.00000 Uiso H8 .48203 .73746 .26341 .05000 1.00000 Uiso H10 .81916 .66626 .15035 .05000 1.00000 Uiso H11 .82273 .52824 .23253 .05000 1.00000 Uiso H131 .65868 .83712 .18131 .05000 1.00000 Uiso H132 .73123 .80547 .10708 .05000 1.00000 Uiso H15 .45758 .90022 .19723 .05000 1.00000 Uiso H18 .49298 .89283 -.06176 .05000 1.00000 Uiso H19 .63811 .81641 .00692 .05000 1.00000 Uiso H22 .08825 1.11203 -.03687 .05000 1.00000 Uiso H23 -.10635 1.17990 -.00843 .05000 1.00000 Uiso H25 -.10425 1.09605 .22357 .05000 1.00000 Uiso H28 -.00222 .73425 .43553 .05000 1.00000 Uiso H30 -.29406 .68182 .61381 .05000 1.00000 Uiso H31 -.19406 .54795 .67342 .05000 1.00000 Uiso H331 -.23465 .80412 .43236 .05000 1.00000 Uiso H332 -.30790 .80747 .51859 .05000 1.00000 Uiso H35 -.06606 .87761 .36428 .05000 1.00000 Uiso H38 -.22686 1.02833 .55234 .05000 1.00000 Uiso H39 -.29427 .90911 .57001 .05000 1.00000 Uiso H42 .08034 1.23285 .34707 .05000 1.00000 Uiso H43 .23777 1.29716 .26160 .05000 1.00000 Uiso H45 .32987 1.12038 .15152 .05000 1.00000 Uiso H461 .71682 .37457 .41448 .05000 1.00000 Uiso H462 .66688 .35973 .35346 .05000 1.00000 Uiso H463 .77521 .40480 .32255 .05000 1.00000 Uiso H471 .17310 .98372 -.04556 .05000 1.00000 Uiso H472 .26313 1.04343 -.10018 .05000 1.00000 Uiso H473 .30214 .94575 -.08066 .05000 1.00000 Uiso H481 -.27168 1.22876 .09029 .05000 1.00000 Uiso H482 -.30097 1.14239 .15439 .05000 1.00000 Uiso H483 -.26024 1.20647 .17736 .05000 1.00000 Uiso H491 .01315 .37237 .65531 .05000 1.00000 Uiso H492 .08114 .40006 .69848 .05000 1.00000 Uiso H493 -.05440 .43214 .70804 .05000 1.00000 Uiso H501 -.00328 1.15617 .46936 .05000 1.00000 Uiso H502 -.09660 1.21026 .41951 .05000 1.00000 Uiso H503 -.13470 1.14468 .50361 .05000 1.00000 Uiso H511 .40682 1.30209 .15100 .05000 1.00000 Uiso H512 .47821 1.20943 .15329 .05000 1.00000 Uiso H513 .40424 1.26151 .08914 .05000 1.00000 Uiso H11w .31524 .58555 .27649 .05000 1.00000 Uiso H12w .21297 .66133 .28807 .05000 1.00000 Uiso H21w .25438 .85436 .33717 .05000 1.00000 Uiso H22w .32500 .92708 .31133 .05000 1.00000 Uiso H21m .42419 .87676 .57895 .15000 1.00000 Uiso H22m .39905 .82868 .53200 .15000 1.00000 Uiso H23m .47029 .77915 .59698 .15000 1.00000 Uiso H21n .16144 .47715 .05436 .15000 1.00000 Uiso H22n .23770 .48942 .10130 .15000 1.00000 Uiso H23n .23539 .39812 .10389 .15000 1.00000 Uiso H21o .11998 .68396 -.09275 .15000 1.00000 Uiso H22o .07370 .61100 -.09936 .15000 1.00000 Uiso H23o .08399 .69617 -.17158 .15000 1.00000 Uiso H21p .42424 .70453 .03347 .15000 1.00000 Uiso H22p .33694 .74493 .09884 .15000 1.00000 Uiso H23p .40139 .65036 .12390 .15000 1.00000 Uiso 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 Zn1 .0307(6) .0449(7) .0373(6) -.0075(5) -.0015(5) -.0233(6) Zn2 .0249(5) .0416(7) .0237(5) -.0076(5) .0009(4) -.0212(5) N1 .039(4) .047(5) .038(4) -.007(4) -.007(4) -.028(4) N2 .024(4) .044(5) .048(4) .001(4) -.008(4) -.027(4) N3 .028(4) .053(5) .047(5) -.007(4) -.006(4) -.028(5) N4 .021(4) .039(4) .029(4) -.017(3) .008(3) -.021(4) N5 .031(4) .048(5) .022(4) -.019(4) .007(3) -.023(4) N6 .023(4) .031(4) .025(4) -.006(3) -.004(3) -.015(3) N7 .032(4) .044(5) .039(4) -.006(4) -.000(4) -.023(4) N8 .051(5) .034(5) .037(4) -.020(4) -.002(4) -.013(4) N9 .031(4) .032(4) .029(4) -.001(4) -.007(3) -.020(4) N10 .039(4) .033(4) .026(4) -.002(4) -.009(3) -.015(4) N11 .024(4) .048(5) .032(4) -.011(4) .000(3) -.023(4) C1 .039(6) .053(7) .054(6) -.001(5) -.016(5) -.034(6) C2 .037(6) .063(7) .059(6) -.000(6) -.012(5) -.034(6) C3 .058(7) .056(7) .043(6) -.011(6) -.020(5) -.018(5) C4 .044(6) .052(7) .044(5) -.015(5) -.008(5) -.026(5) C5 .039(5) .048(6) .040(5) -.005(5) -.012(5) -.026(5) C6 .030(5) .050(6) .049(5) -.006(5) -.006(5) -.032(5) C7 .021(5) .038(6) .048(5) -.002(4) -.008(4) -.026(5) C8 .017(4) .046(6) .061(6) .006(5) -.007(4) -.038(5) C9 .023(5) .044(6) .054(5) -.002(5) -.004(4) -.032(5) C10 .025(5) .053(7) .062(6) -.010(5) -.004(5) -.029(6) C11 .034(5) .049(7) .065(6) -.007(5) -.004(5) -.031(6) C12 .030(5) .048(6) .052(6) -.009(5) -.002(5) -.034(5) C13 .024(5) .063(7) .070(6) -.016(5) .016(5) -.050(6) C14 .016(4) .045(6) .043(5) -.007(4) .001(4) -.023(5) C15 .029(5) .053(6) .029(5) -.014(5) .004(4) -.025(5) C16 .022(4) .043(5) .030(4) -.014(4) .004(4) -.024(4) C17 .028(5) .037(5) .037(5) -.019(4) .007(4) -.022(5) C18 .035(5) .047(6) .033(5) -.022(5) .013(4) -.026(5) C19 .024(5) .054(6) .056(6) -.007(5) .010(5) -.039(5) C20 .030(5) .035(5) .022(4) -.013(4) .004(4) -.014(4) C21 .028(4) .035(5) .026(4) -.012(4) -.002(4) -.018(4) C22 .042(5) .039(5) .021(4) -.017(5) .004(4) -.012(4) C23 .043(5) .053(6) .031(5) -.009(5) -.013(4) -.020(5) C24 .028(5) .048(6) .045(5) -.021(5) .001(4) -.025(5) C25 .028(5) .036(5) .028(4) -.007(4) -.006(4) -.015(4) C26 .039(5) .035(6) .031(5) -.012(5) -.003(4) -.016(5) C27 .037(5) .040(6) .036(5) -.015(5) .002(4) -.024(5) C28 .031(5) .050(6) .026(5) -.019(5) .005(4) -.017(5) C29 .033(5) .054(6) .031(5) -.021(5) .002(4) -.023(5) C30 .028(5) .046(6) .037(5) -.013(5) .001(4) -.020(5) C31 .040(5) .041(6) .044(5) -.013(5) -.003(5) -.018(5) C32 .041(5) .048(6) .040(5) -.019(5) -.002(5) -.025(5) C33 .020(4) .059(6) .039(5) -.013(5) .007(4) -.028(5) C34 .017(4) .045(6) .029(5) -.005(4) -.001(4) -.016(5) C35 .024(5) .040(6) .035(5) .002(4) -.011(4) -.018(5) C36 .020(4) .038(5) .019(4) -.001(4) -.001(4) -.013(4) C37 .018(4) .038(5) .031(5) -.000(4) -.009(4) -.016(4) C38 .030(5) .036(5) .024(4) -.000(4) -.002(4) -.018(4) C39 .022(4) .053(6) .019(4) -.006(4) .006(4) -.010(4) C40 .021(4) .035(5) .024(4) .005(4) -.004(4) -.016(4) C41 .034(5) .029(5) .027(4) -.001(4) -.012(4) -.015(4) C42 .041(5) .040(5) .030(5) -.002(5) -.001(4) -.020(4) C43 .056(6) .032(5) .039(5) -.015(5) -.009(5) -.015(5) C44 .044(5) .050(6) .047(5) -.014(5) -.002(5) -.028(5) C45 .036(5) .045(6) .041(5) -.011(5) -.002(5) -.027(5) C46 .038(5) .046(6) .069(6) .002(5) -.006(5) -.023(6) C47 .050(6) .065(7) .025(5) -.014(5) .005(4) -.030(5) C48 .036(5) .063(7) .053(6) -.005(5) -.012(5) -.031(5) C49 .046(6) .046(7) .068(7) .000(5) -.008(5) -.027(6) C50 .048(5) .036(5) .029(5) .001(5) -.001(4) -.021(4) C51 .051(6) .061(7) .081(7) -.024(6) .007(6) -.042(7) Cl1 .0466(13) .0404(13) .0473(12) -.0022(11) -.0050(10) -.0229(11) O1w .034(3) .055(4) .035(3) -.002(3) -.006(3) -.024(3) O2w .035(3) .040(4) .053(4) -.011(3) -.015(3) -.015(3) S1a .0315(11) .0413(14) .0301(11) -.0113(11) -.0034(9) -.0179(11) O1a .038(3) .048(4) .029(3) -.016(3) -.002(3) -.022(3) O2a .059(4) .063(5) .035(4) -.040(4) .012(3) -.024(4) O3a .049(4) .054(5) .063(4) -.010(4) -.014(4) -.024(4) C1a .039(5) .046(6) .039(5) -.014(5) -.017(5) -.008(5) F1a .079(4) .090(5) .054(3) -.048(4) -.027(3) -.019(4) F2a .040(3) .069(4) .041(3) -.030(3) .008(3) -.019(3) F3a .052(4) .056(4) .089(4) -.011(4) -.035(3) -.001(4) S1b .0406(13) .0542(16) .0619(15) -.0087(12) -.0046(12) -.0335(14) O1b .063(5) .078(5) .086(5) -.010(4) .002(4) -.061(5) O2b .054(4) .112(6) .082(5) -.035(5) .001(4) -.062(5) O3b .081(6) .089(6) .091(6) -.021(5) -.038(5) .009(5) C1b .049(7) .087(10) .130(11) -.017(7) .008(8) -.078(10) F1b .133(7) .141(8) .068(5) -.021(6) .018(5) -.032(5) F2b .096(5) .130(7) .198(8) -.019(5) .040(5) -.132(7) F3b .052(4) .192(9) .174(7) -.043(5) .018(5) -.113(7) S1c .033(3) .049(4) .060(4) -.008(3) -.002(3) -.037(3) O1c .15(2) .071(14) .093(15) -.030(13) -.038(13) -.054(12) O2c .026(11) .073(15) .080(13) -.028(11) .012(9) -.044(11) O3c .026(9) .083(15) .017(9) -.002(11) -.003(7) -.016(9) C1c .031(11) .058(15) .045(12) -.022(12) -.001(9) -.016(12) F1c .062(10) .15(2) .041(9) -.055(12) -.002(7) -.038(10) F2c .050(11) .097(12) .056(9) -.027(9) -.015(8) -.025(9) F3c .063(9) .045(9) .091(11) .001(7) -.029(7) -.034(8) S1c' .035(3) .074(4) .037(3) -.012(3) -.004(3) -.032(3) O1c' .073(13) .061(10) .054(10) .025(9) -.024(8) -.026(9) O2c' .020(9) .098(18) .034(9) -.019(10) .006(7) -.046(11) O3c' .050(14) .078(15) .046(12) .008(11) -.020(9) -.039(11) C1c' .081(18) .09(2) .052(14) -.010(16) -.023(13) -.032(14) F1c' .102(13) .115(15) .042(11) .003(11) -.039(9) -.015(11) F2c' .087(11) .047(10) .074(11) .005(9) -.003(9) -.036(8) F3c' .026(9) .16(2) .118(17) -.039(11) .002(10) -.044(13) N1m .071(7) .081(7) .079(7) .013(6) -.035(6) -.040(6) C1m .081(9) .059(8) .084(9) .021(7) -.040(7) -.042(8) C2m .116(12) .072(10) .149(13) -.006(9) .022(10) -.033(9) N1n .081(10) .159(13) .28(3) .065(11) -.080(12) -.147(15) C1n .127(18) .18(2) .29(4) .11(2) -.14(3) -.18(3) C2n .22(3) .076(11) .30(3) .032(13) -.19(2) -.088(15) N1o .068(7) .114(9) .124(9) -.010(7) -.010(7) -.057(8) C1o .065(8) .074(9) .115(10) -.012(7) -.012(8) -.056(8) C2o .107(11) .099(11) .169(14) -.037(9) .006(10) -.076(11) N1p .33(4) .091(15) .223(19) -.017(17) -.09(3) -.042(14) C1p .21(3) .055(12) .094(12) -.018(17) .041(19) -.018(9) C2p .118(14) .076(13) .146(15) .014(11) .063(13) .002(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance Zn1 N1 . . 2.113(6) Zn1 N2 . . 2.131(6) Zn1 N7 . . 2.137(6) Zn1 Cl1 . . 2.252(3) Zn1 O1w . . 2.004(6) Zn2 N4 . . 2.087(6) Zn2 N6 . . 2.144(6) Zn2 N9 . . 2.077(6) Zn2 N11 . . 2.157(9) Zn2 O2w . . 2.067(5) Zn2 O1a . . 2.340(7) N1 C1 . . 1.340(10) N1 C5 . . 1.349(10) N2 C6 . . 1.316(10) N2 C7 . . 1.385(9) N3 C6 . . 1.370(9) N3 C12 . . 1.388(11) N3 C46 . . 1.447(11) N4 C16 . . 1.406(8) N4 C20 . . 1.318(10) N5 C17 . . 1.373(9) N5 C20 . . 1.365(10) N5 C47 . . 1.468(12) N6 C21 . . 1.364(9) N6 C25 . . 1.335(8) N7 C26 . . 1.331(9) N7 C27 . . 1.405(9) N8 C26 . . 1.366(9) N8 C32 . . 1.391(10) N8 C49 . . 1.434(10) N9 C36 . . 1.396(8) N9 C40 . . 1.347(12) N10 C37 . . 1.367(11) N10 C40 . . 1.388(9) N10 C50 . . 1.479(12) N11 C41 . . 1.360(10) N11 C45 . . 1.324(10) C1 C2 . . 1.376(13) C1 C6 . . 1.513(11) C2 C3 . . 1.386(12) C3 C4 . . 1.360(12) C4 C5 . . 1.387(12) C5 C26 . . 1.467(11) C7 C8 . . 1.388(11) C7 C12 . . 1.387(11) C8 C9 . . 1.406(10) C9 C10 . . 1.415(11) C9 C13 . . 1.512(12) C10 C11 . . 1.356(12) C11 C12 . . 1.391(11) C13 C14 . . 1.521(12) C14 C15 . . 1.371(10) C14 C19 . . 1.395(13) C15 C16 . . 1.390(11) C16 C17 . . 1.403(12) C17 C18 . . 1.406(10) C18 C19 . . 1.373(12) C20 C21 . . 1.474(9) C21 C22 . . 1.347(11) C22 C23 . . 1.400(10) C23 C24 . . 1.400(11) C24 C25 . . 1.384(11) C24 C48 . . 1.509(10) C27 C28 . . 1.386(11) C27 C32 . . 1.385(10) C28 C29 . . 1.396(10) C29 C30 . . 1.415(10) C29 C33 . . 1.500(10) C30 C31 . . 1.353(11) C31 C32 . . 1.405(11) C33 C34 . . 1.524(14) C34 C35 . . 1.396(9) C34 C39 . . 1.417(13) C35 C36 . . 1.366(13) C36 C37 . . 1.401(12) C37 C38 . . 1.405(9) C38 C39 . . 1.366(14) C40 C41 . . 1.442(10) C41 C42 . . 1.394(14) C42 C43 . . 1.369(11) C43 C44 . . 1.376(12) C44 C45 . . 1.400(15) C44 C51 . . 1.505(12) S1a O1a . . 1.446(7) S1a O2a . . 1.431(5) S1a O3a . . 1.421(6) S1a C1a . . 1.829(9) C1a F1a . . 1.353(14) C1a F2a . . 1.336(9) C1a F3a . . 1.306(10) S1b O1b . . 1.431(8) S1b O2b . . 1.425(9) S1b O3b . . 1.437(8) S1b C1b . . 1.811(12) C1b F1b . . 1.322(15) C1b F2b . . 1.289(18) C1b F3b . . 1.331(18) S1c O1c . . 1.41(3) S1c O2c . . 1.40(3) S1c O3c . . 1.455(19) S1c C1c . . 1.808(19) C1c F1c . . 1.33(3) C1c F2c . . 1.32(3) C1c F3c . . 1.333(17) S1c' O1c' . . 1.46(2) S1c' O2c' . . 1.43(3) S1c' O3c' . . 1.44(3) S1c' C1c' . . 1.765(15) C1c' F1c' . . 1.33(3) C1c' F2c' . . 1.31(3) C1c' F3c' . . 1.37(3) N1m C1m . . 1.143(14) C1m C2m . . 1.470(18) N1n C1n . . 1.05(3) C1n C2n . . 1.49(4) N1o C1o . . 1.135(15) C1o C2o . . 1.476(17) N1p C1p . . 1.14(5) C1p C2p . . 1.38(4) loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle N1 Zn1 N2 . . . 75.1(3) N1 Zn1 N7 . . . 75.2(3) N1 Zn1 Cl1 . . . 133.9(3) N1 Zn1 O1w . . . 107.7(3) N2 Zn1 N7 . . . 150.2(3) N2 Zn1 Cl1 . . . 100.7(3) N2 Zn1 O1w . . . 92.1(3) N7 Zn1 Cl1 . . . 98.1(3) N7 Zn1 O1w . . . 99.0(3) Cl1 Zn1 O1w . . . 118.45(16) N4 Zn2 N6 . . . 78.4(3) N4 Zn2 N9 . . . 171.8(2) N4 Zn2 N11 . . . 98.7(3) N4 Zn2 O2w . . . 94.39(19) N4 Zn2 O1a . . . 89.7(3) N6 Zn2 N9 . . . 94.9(3) N6 Zn2 N11 . . . 98.1(3) N6 Zn2 O2w . . . 166.3(3) N6 Zn2 O1a . . . 86.4(3) N9 Zn2 N11 . . . 77.5(3) N9 Zn2 O2w . . . 93.1(2) N9 Zn2 O1a . . . 94.6(3) N11 Zn2 O2w . . . 94.5(3) N11 Zn2 O1a . . . 171.12(19) O2w Zn2 O1a . . . 81.9(3) Zn1 N1 C1 . . . 120.8(5) Zn1 N1 C5 . . . 120.0(5) C1 N1 C5 . . . 119.1(7) Zn1 N2 C6 . . . 115.5(5) Zn1 N2 C7 . . . 137.3(5) C6 N2 C7 . . . 105.8(6) C6 N3 C12 . . . 105.6(7) C6 N3 C46 . . . 129.6(7) C12 N3 C46 . . . 124.5(6) Zn2 N4 C16 . . . 135.7(5) Zn2 N4 C20 . . . 112.6(4) C16 N4 C20 . . . 106.8(6) C17 N5 C20 . . . 106.5(7) C17 N5 C47 . . . 124.7(7) C20 N5 C47 . . . 128.0(6) Zn2 N6 C21 . . . 114.6(5) Zn2 N6 C25 . . . 127.0(5) C21 N6 C25 . . . 118.1(6) Zn1 N7 C26 . . . 114.6(5) Zn1 N7 C27 . . . 138.2(5) C26 N7 C27 . . . 106.6(6) C26 N8 C32 . . . 106.5(6) C26 N8 C49 . . . 128.3(7) C32 N8 C49 . . . 125.1(6) Zn2 N9 C36 . . . 137.7(6) Zn2 N9 C40 . . . 113.9(5) C36 N9 C40 . . . 107.9(6) C37 N10 C40 . . . 107.8(8) C37 N10 C50 . . . 125.7(6) C40 N10 C50 . . . 126.3(7) Zn2 N11 C41 . . . 115.4(5) Zn2 N11 C45 . . . 125.0(6) C41 N11 C45 . . . 119.6(9) N1 C1 C2 . . . 122.8(8) N1 C1 C6 . . . 109.3(7) C2 C1 C6 . . . 127.9(7) C1 C2 C3 . . . 117.7(8) C2 C3 C4 . . . 120.1(8) C3 C4 C5 . . . 119.6(7) N1 C5 C4 . . . 120.7(7) N1 C5 C26 . . . 110.3(7) C4 C5 C26 . . . 129.0(7) N2 C6 N3 . . . 112.8(7) N2 C6 C1 . . . 118.4(7) N3 C6 C1 . . . 128.8(7) N2 C7 C8 . . . 129.6(7) N2 C7 C12 . . . 109.1(7) C8 C7 C12 . . . 121.3(7) C7 C8 C9 . . . 118.6(7) C8 C9 C10 . . . 117.6(7) C8 C9 C13 . . . 121.8(7) C10 C9 C13 . . . 120.4(7) C9 C10 C11 . . . 124.1(7) C10 C11 C12 . . . 117.1(8) N3 C12 C7 . . . 106.6(6) N3 C12 C11 . . . 132.1(8) C7 C12 C11 . . . 121.3(8) C9 C13 C14 . . . 116.1(8) C13 C14 C15 . . . 118.9(8) C13 C14 C19 . . . 120.0(7) C15 C14 C19 . . . 121.1(7) C14 C15 C16 . . . 117.8(8) N4 C16 C15 . . . 131.7(8) N4 C16 C17 . . . 106.9(6) C15 C16 C17 . . . 121.4(7) N5 C17 C16 . . . 107.6(6) N5 C17 C18 . . . 132.1(8) C16 C17 C18 . . . 120.2(7) C17 C18 C19 . . . 117.1(8) C14 C19 C18 . . . 122.3(7) N4 C20 N5 . . . 112.2(6) N4 C20 C21 . . . 120.9(7) N5 C20 C21 . . . 126.8(8) N6 C21 C20 . . . 111.5(6) N6 C21 C22 . . . 121.8(6) C20 C21 C22 . . . 126.6(7) C21 C22 C23 . . . 120.2(7) C22 C23 C24 . . . 118.8(7) C23 C24 C25 . . . 117.0(7) C23 C24 C48 . . . 122.8(7) C25 C24 C48 . . . 120.1(7) N6 C25 C24 . . . 124.0(7) N7 C26 N8 . . . 111.6(6) N7 C26 C5 . . . 119.4(6) N8 C26 C5 . . . 129.0(7) N7 C27 C28 . . . 130.5(7) N7 C27 C32 . . . 107.8(7) C28 C27 C32 . . . 121.6(7) C27 C28 C29 . . . 118.3(7) C28 C29 C30 . . . 118.4(7) C28 C29 C33 . . . 122.5(6) C30 C29 C33 . . . 119.1(6) C29 C30 C31 . . . 124.0(7) C30 C31 C32 . . . 116.6(7) N8 C32 C27 . . . 107.4(7) N8 C32 C31 . . . 131.5(7) C27 C32 C31 . . . 121.1(7) C29 C33 C34 . . . 117.0(8) C33 C34 C35 . . . 120.5(8) C33 C34 C39 . . . 120.6(6) C35 C34 C39 . . . 118.9(9) C34 C35 C36 . . . 118.5(8) N9 C36 C35 . . . 130.3(8) N9 C36 C37 . . . 107.4(8) C35 C36 C37 . . . 122.3(6) N10 C37 C36 . . . 107.6(6) N10 C37 C38 . . . 132.3(9) C36 C37 C38 . . . 120.1(8) C37 C38 C39 . . . 117.2(8) C34 C39 C38 . . . 123.0(6) N9 C40 N10 . . . 109.3(7) N9 C40 C41 . . . 120.9(6) N10 C40 C41 . . . 129.6(9) N11 C41 C40 . . . 112.1(8) N11 C41 C42 . . . 118.9(7) C40 C41 C42 . . . 129.0(7) C41 C42 C43 . . . 120.5(8) C42 C43 C44 . . . 121.0(10) C43 C44 C45 . . . 115.7(8) C43 C44 C51 . . . 124.0(10) C45 C44 C51 . . . 120.4(8) N11 C45 C44 . . . 124.3(8) O1a S1a O2a . . . 115.2(4) O1a S1a O3a . . . 114.6(4) O1a S1a C1a . . . 103.0(4) O2a S1a O3a . . . 115.7(4) O2a S1a C1a . . . 103.3(4) O3a S1a C1a . . . 102.3(4) Zn2 O1a S1a . . . 140.4(3) S1a C1a F1a . . . 110.1(6) S1a C1a F2a . . . 111.2(6) S1a C1a F3a . . . 111.7(7) F1a C1a F2a . . . 106.1(8) F1a C1a F3a . . . 108.1(8) F2a C1a F3a . . . 109.5(7) O1b S1b O2b . . . 113.9(5) O1b S1b O3b . . . 113.9(6) O1b S1b C1b . . . 100.9(6) O2b S1b O3b . . . 116.7(5) O2b S1b C1b . . . 103.3(7) O3b S1b C1b . . . 105.7(5) S1b C1b F1b . . . 112.2(8) S1b C1b F2b . . . 113.3(9) S1b C1b F3b . . . 110.4(12) F1b C1b F2b . . . 105.8(14) F1b C1b F3b . . . 108.9(11) F2b C1b F3b . . . 106.0(9) O1c S1c O2c . . . 111.4(15) O1c S1c O3c . . . 110.9(14) O1c S1c C1c . . . 110.3(15) O2c S1c O3c . . . 114.6(14) O2c S1c C1c . . . 105.8(14) O3c S1c C1c . . . 103.3(13) S1c C1c F1c . . . 110.8(15) S1c C1c F2c . . . 110.9(14) S1c C1c F3c . . . 109.6(12) F1c C1c F2c . . . 107.6(16) F1c C1c F3c . . . 108.9(14) F2c C1c F3c . . . 109.0(15) O1c' S1c' O2c' . . . 110.6(12) O1c' S1c' O3c' . . . 109.9(12) O1c' S1c' C1c' . . . 105.4(10) O2c' S1c' O3c' . . . 117.4(17) O2c' S1c' C1c' . . . 104.6(10) O3c' S1c' C1c' . . . 108.1(11) S1c' C1c' F1c' . . . 109.5(12) S1c' C1c' F2c' . . . 109.8(15) S1c' C1c' F3c' . . . 110.7(12) F1c' C1c' F2c' . . . 107.6(15) F1c' C1c' F3c' . . . 109(3) F2c' C1c' F3c' . . . 109.9(16) N1m C1m C2m . . . 177.9(13) N1n C1n C2n . . . 176(4) N1o C1o C2o . . . 178.3(12) N1p C1p C2p . . . 180(3) 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion C5 N1 C1 C2 . . . . -.2(17) C5 N1 C1 C6 . . . . 179.7(10) C1 N1 C5 C4 . . . . .7(16) C1 N1 C5 C26 . . . . -178.9(10) C7 N2 C6 N3 . . . . 1.0(12) C7 N2 C6 C1 . . . . -179.4(10) C6 N2 C7 C8 . . . . 179.6(12) C6 N2 C7 C12 . . . . -.2(12) C12 N3 C6 N2 . . . . -1.4(13) C12 N3 C6 C1 . . . . 179.0(11) C46 N3 C6 N2 . . . . -175.5(10) C46 N3 C6 C1 . . . . 4.9(19) C6 N3 C12 C7 . . . . 1.2(12) C6 N3 C12 C11 . . . . -179.7(13) C46 N3 C12 C7 . . . . 175.7(10) C46 N3 C12 C11 . . . . -5(2) C20 N4 C16 C15 . . . . 179.0(9) C20 N4 C16 C17 . . . . .7(9) C16 N4 C20 N5 . . . . -.7(9) C16 N4 C20 C21 . . . . 175.2(7) C20 N5 C17 C16 . . . . .2(9) C20 N5 C17 C18 . . . . -179.8(9) C47 N5 C17 C16 . . . . -170.0(7) C47 N5 C17 C18 . . . . 10.0(14) C17 N5 C20 N4 . . . . .3(9) C17 N5 C20 C21 . . . . -175.2(8) C47 N5 C20 N4 . . . . 170.1(8) C47 N5 C20 C21 . . . . -5.4(13) C25 N6 C21 C20 . . . . -178.5(8) C25 N6 C21 C22 . . . . .5(13) C21 N6 C25 C24 . . . . 2.0(13) C27 N7 C26 N8 . . . . -1.1(12) C27 N7 C26 C5 . . . . 179.4(10) C26 N7 C27 C28 . . . . 179.4(11) C26 N7 C27 C32 . . . . 1.4(12) C32 N8 C26 N7 . . . . .4(12) C32 N8 C26 C5 . . . . 179.8(11) C49 N8 C26 N7 . . . . -177.9(11) C49 N8 C26 C5 . . . . 1.5(19) C26 N8 C32 C27 . . . . .5(12) C26 N8 C32 C31 . . . . 179.8(12) C49 N8 C32 C27 . . . . 178.9(11) C49 N8 C32 C31 . . . . -1.8(19) C40 N9 C36 C35 . . . . -179.5(8) C40 N9 C36 C37 . . . . -.1(8) C36 N9 C40 N10 . . . . .4(8) C36 N9 C40 C41 . . . . 175.7(7) C40 N10 C37 C36 . . . . .5(8) C40 N10 C37 C38 . . . . 179.4(8) C50 N10 C37 C36 . . . . 177.3(7) C50 N10 C37 C38 . . . . -3.7(13) C37 N10 C40 N9 . . . . -.5(8) C37 N10 C40 C41 . . . . -175.3(7) C50 N10 C40 N9 . . . . -177.4(7) C50 N10 C40 C41 . . . . 7.8(12) C45 N11 C41 C40 . . . . -177.3(7) C45 N11 C41 C42 . . . . 1.6(11) C41 N11 C45 C44 . . . . .5(12) N1 C1 C2 C3 . . . . -.5(19) C6 C1 C2 C3 . . . . 179.7(12) N1 C1 C6 N2 . . . . 4.6(15) N1 C1 C6 N3 . . . . -175.8(11) C2 C1 C6 N2 . . . . -175.5(12) C2 C1 C6 N3 . . . . 4(2) C1 C2 C3 C4 . . . . .7(18) C2 C3 C4 C5 . . . . -.2(18) C3 C4 C5 N1 . . . . -.5(17) C3 C4 C5 C26 . . . . 179.0(12) N1 C5 C26 N7 . . . . 7.0(14) N1 C5 C26 N8 . . . . -172.4(11) C4 C5 C26 N7 . . . . -172.5(11) C4 C5 C26 N8 . . . . 8(2) N2 C7 C8 C9 . . . . -179.9(11) C12 C7 C8 C9 . . . . -.1(17) N2 C7 C12 N3 . . . . -.6(13) N2 C7 C12 C11 . . . . -179.8(11) C8 C7 C12 N3 . . . . 179.5(10) C8 C7 C12 C11 . . . . .3(17) C7 C8 C9 C10 . . . . -.2(16) C7 C8 C9 C13 . . . . -175.1(10) C8 C9 C10 C11 . . . . .4(18) C13 C9 C10 C11 . . . . 175.3(11) C8 C9 C13 C14 . . . . -52.1(14) C10 C9 C13 C14 . . . . 133.2(10) C9 C10 C11 C12 . . . . -.2(18) C10 C11 C12 N3 . . . . -179.1(12) C10 C11 C12 C7 . . . . -.2(18) C9 C13 C14 C15 . . . . 90.8(11) C9 C13 C14 C19 . . . . -90.1(10) C13 C14 C15 C16 . . . . -179.6(8) C19 C14 C15 C16 . . . . 1.3(13) C13 C14 C19 C18 . . . . -178.0(9) C15 C14 C19 C18 . . . . 1.1(14) C14 C15 C16 N4 . . . . 179.6(8) C14 C15 C16 C17 . . . . -2.2(13) N4 C16 C17 N5 . . . . -.6(9) N4 C16 C17 C18 . . . . 179.4(8) C15 C16 C17 N5 . . . . -179.1(8) C15 C16 C17 C18 . . . . .9(13) N5 C17 C18 C19 . . . . -178.6(9) C16 C17 C18 C19 . . . . 1.5(13) C17 C18 C19 C14 . . . . -2.5(14) N4 C20 C21 N6 . . . . -15.7(11) N4 C20 C21 C22 . . . . 165.4(9) N5 C20 C21 N6 . . . . 159.5(8) N5 C20 C21 C22 . . . . -19.4(14) N6 C21 C22 C23 . . . . -.7(14) C20 C21 C22 C23 . . . . 178.1(9) C21 C22 C23 C24 . . . . -1.5(15) C22 C23 C24 C25 . . . . 3.7(14) C22 C23 C24 C48 . . . . -179.5(10) C23 C24 C25 N6 . . . . -4.1(14) C48 C24 C25 N6 . . . . 179.0(9) N7 C27 C28 C29 . . . . -179.7(11) C32 C27 C28 C29 . . . . -2.0(16) N7 C27 C32 N8 . . . . -1.2(12) N7 C27 C32 C31 . . . . 179.4(10) C28 C27 C32 N8 . . . . -179.4(10) C28 C27 C32 C31 . . . . 1.2(17) C27 C28 C29 C30 . . . . 2.0(15) C27 C28 C29 C33 . . . . -176.2(10) C28 C29 C30 C31 . . . . -1.3(17) C33 C29 C30 C31 . . . . 177.0(11) C28 C29 C33 C34 . . . . -57.0(13) C30 C29 C33 C34 . . . . 124.8(10) C29 C30 C31 C32 . . . . .5(17) C30 C31 C32 N8 . . . . -179.6(12) C30 C31 C32 C27 . . . . -.5(17) C29 C33 C34 C35 . . . . 81.2(9) C29 C33 C34 C39 . . . . -100.0(8) C33 C34 C35 C36 . . . . -179.5(7) C39 C34 C35 C36 . . . . 1.7(11) C33 C34 C39 C38 . . . . 179.7(7) C35 C34 C39 C38 . . . . -1.5(11) C34 C35 C36 N9 . . . . 178.3(7) C34 C35 C36 C37 . . . . -1.1(11) N9 C36 C37 N10 . . . . -.2(8) N9 C36 C37 C38 . . . . -179.4(7) C35 C36 C37 N10 . . . . 179.3(7) C35 C36 C37 C38 . . . . .1(11) N10 C37 C38 C39 . . . . -178.7(8) C36 C37 C38 C39 . . . . .1(11) C37 C38 C39 C34 . . . . .5(11) N9 C40 C41 N11 . . . . -4.2(10) N9 C40 C41 C42 . . . . 177.1(8) N10 C40 C41 N11 . . . . 170.1(7) N10 C40 C41 C42 . . . . -8.6(13) N11 C41 C42 C43 . . . . -2.6(12) C40 C41 C42 C43 . . . . 176.1(8) C41 C42 C43 C44 . . . . 1.5(13) C42 C43 C44 C45 . . . . .5(12) C42 C43 C44 C51 . . . . -179.4(8) C43 C44 C45 N11 . . . . -1.6(12) C51 C44 C45 N11 . . . . 178.4(8) O1a S1a C1a F1a . . . . -179.9(5) O1a S1a C1a F2a . . . . -62.6(8) O1a S1a C1a F3a . . . . 60.0(7) O2a S1a C1a F1a . . . . 59.9(6) O2a S1a C1a F2a . . . . 177.2(7) O2a S1a C1a F3a . . . . -60.2(8) O3a S1a C1a F1a . . . . -60.6(6) O3a S1a C1a F2a . . . . 56.7(8) O3a S1a C1a F3a . . . . 179.3(7) O1b S1b C1b F1b . . . . -56.3(13) O1b S1b C1b F2b . . . . -175.9(10) O1b S1b C1b F3b . . . . 65.4(9) O2b S1b C1b F1b . . . . 61.7(13) O2b S1b C1b F2b . . . . -58.0(11) O2b S1b C1b F3b . . . . -176.6(8) O3b S1b C1b F1b . . . . -175.1(12) O3b S1b C1b F2b . . . . 65.2(12) O3b S1b C1b F3b . . . . -53.4(10) O1c S1c C1c F1c . . . . -64.7(15) O1c S1c C1c F2c . . . . 54.7(15) O1c S1c C1c F3c . . . . 175.0(12) O2c S1c C1c F1c . . . . 55.9(15) O2c S1c C1c F2c . . . . 175.3(14) O2c S1c C1c F3c . . . . -64.3(13) O3c S1c C1c F1c . . . . 176.7(13) O3c S1c C1c F2c . . . . -63.9(14) O3c S1c C1c F3c . . . . 56.5(13) O1c' S1c' C1c' F1c' . . . . 61.7(17) O1c' S1c' C1c' F2c' . . . . 179.6(11) O1c' S1c' C1c' F3c' . . . . -58.9(17) O2c' S1c' C1c' F1c' . . . . -55(2) O2c' S1c' C1c' F2c' . . . . 63.0(15) O2c' S1c' C1c' F3c' . . . . -175.5(19) O3c' S1c' C1c' F1c' . . . . 179.2(19) O3c' S1c' C1c' F2c' . . . . -62.9(17) O3c' S1c' C1c' F3c' . . . . 59(3) loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA O1w H11w O1b . . . 0.96 1.77 2.692(8) 160 O1w H12w O3a . . . 0.98 1.68 2.640(7) 164 O2w H21w Cl1 . . . 0.98 2.17 3.115(5) 163 O2w H22w O2c . . . 0.97 1.70 2.66(3) 170 #=END=====================================================================