#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003165.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_2003165 _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 55 _journal_year 1999 _journal_page_first 380 _journal_page_last 388 _publ_section_title ; Four component Intergrowth Structures of the Metal Ion Cage Complexes fac-1,5,9,13,20-Pentamethyl-3,7,11,15,18,22- hexaazabicyclo[7.7.7]tricosane M(II) Diperchlorate Hydrate, [M(C~22~H~48~N~6~)](ClO~4~)~2~.xH~2~O, M = Ni, Zn. ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Haller, Kenneth J.' 'Rae, A. David' 'Bygott, Alexia M. T.' 'Hockless, David C. R.' 'Ralph, Stephen F.' 'Geue, Rodney J.' 'Sargeson, Alan M.' _chemical_formula_sum 'C22 H48 Cl2 N6 O8 Zn' _chemical_formula_iupac '[Zn(C~22~H~48~N~6~)](ClO~4~)~2~.xH~2~O' _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '1/2-x, 1/2-y, -z' 'x+1/2, -y-1/2, z-1/2' _cell_length_a 10.191(5) _cell_length_b 17.678(8) _cell_length_c 17.754(9) _cell_angle_alpha 90.00 _cell_angle_beta 99.42(2) _cell_angle_gamma 90.00 _cell_volume 3155(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 31.9 _cell_measurement_theta_max 38.6 _cell_measurement_temperature 295(2) _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.16 _exptl_crystal_density_diffrn 1.41 _exptl_crystal_density_meas none _exptl_crystal_density_method ? _exptl_crystal_F_000 1425.1 _exptl_absorpt_coefficient_mu 3.15 _exptl_absorpt_correction_type 'analytical (de Meulenaer & Tompa, 1965)' _exptl_absorpt_correction_T_min 0.567 _exptl_absorpt_correction_T_max 0.725 _diffrn_ambient_temperature 295(2) _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Philips PW1100/20 4-circle diffractometer' _diffrn_measurement_method '\w/2\q scan' _diffrn_reflns_number 2798 _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_theta_min 3.0 _diffrn_reflns_theta_max 64.00 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 20 _diffrn_standards_number 3 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 90 _diffrn_standards_decay_% 7.1 _reflns_number_total 2798 _reflns_number_observed 2255 _reflns_observed_criterion >3sigma(I) _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_R_factor_all 0.069 _refine_ls_R_factor_obs 0.054 _refine_ls_wR_factor_all 0.090 _refine_ls_wR_factor_obs 0.083 _refine_ls_goodness_of_fit_all 1.73 _refine_ls_goodness_of_fit_obs 1.78 _refine_ls_number_reflns 2255 _refine_ls_number_parameters 254 _refine_ls_number_restraints 62 _refine_ls_hydrogen_treatment noref _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo)+(0.04Fo)^2^]' _refine_ls_shift/esd_max 0.29 _refine_ls_shift/esd_mean 0.12 _refine_ls_extinction_method none _refine_ls_extinction_coef 0.0 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' 'Zn' 'Zn' -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' 'Cl' 'Cl' 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.1' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy Zn 0.5005(2) 0.15680(10) 0.25520(10) 0.0430(10) Uani d . . 0.604(4) C1 0.8091(6) 0.1506(3) 0.0856(4) 0.084(2) Uani d . . 0.604(4) C2 0.7066(5) 0.1529(2) 0.1412(3) 0.0590(10) Uani d . . 0.604(4) C3 0.2953(5) 0.1619(2) 0.3732(3) 0.0590(10) Uani d . . 0.604(4) C4 0.1979(6) 0.1638(3) 0.4317(4) 0.084(2) Uani d . . 0.604(4) C11 0.6538(5) 0.2337(3) 0.1399(3) 0.065(2) Uani d . . 0.604(4) N12 0.5206(5) 0.2388(2) 0.1648(2) 0.0570(10) Uani d . . 0.604(4) C13 0.4833(7) 0.3201(3) 0.1721(4) 0.075(2) Uani d . . 0.604(4) C14 0.5238(7) 0.3528(2) 0.2510(4) 0.082(2) Uani d . . 0.604(4) C14 0.5108(19) 0.4389(3) 0.2465(7) 0.150(3) Uani d . . 0.604(4) C15 0.4413(7) 0.3234(3) 0.3080(4) 0.075(2) Uani d . . 0.604(4) N16 0.4810(6) 0.2462(2) 0.3386(2) 0.0570(10) Uani d . . 0.604(4) C17 0.3988(5) 0.2232(3) 0.3975(3) 0.065(2) Uani d . . 0.604(4) C21 0.7811(5) 0.1308(3) 0.2196(3) 0.0580(10) Uani d . . 0.604(4) N22 0.7183(3) 0.1582(3) 0.2851(3) 0.0480(10) Uani d . . 0.604(4) C23 0.7872(6) 0.1234(4) 0.3579(3) 0.069(2) Uani d . . 0.604(4) C24 0.7283(4) 0.0494(3) 0.3784(3) 0.072(2) Uani d . . 0.604(4) C24 0.8269(6) 0.0109(6) 0.4408(5) 0.115(2) Uani d . . 0.604(4) C25 0.5971(5) 0.0582(4) 0.4064(3) 0.0690(10) Uani d . . 0.604(4) N26 0.4812(4) 0.0737(3) 0.3446(3) 0.0560(10) Uani d . . 0.604(4) C27 0.3560(5) 0.0828(3) 0.3778(3) 0.063(2) Uani d . . 0.604(4) C31 0.5978(5) 0.0962(3) 0.1112(3) 0.063(2) Uani d . . 0.604(4) N32 0.5185(5) 0.0692(2) 0.1698(3) 0.0560(10) Uani d . . 0.604(4) C33 0.3964(5) 0.0289(3) 0.1314(4) 0.0690(10) Uani d . . 0.604(4) C34 0.2751(5) 0.0786(3) 0.1123(3) 0.072(2) Uani d . . 0.604(4) C34 0.1725(6) 0.0372(6) 0.0542(5) 0.115(2) Uani d . . 0.604(4) C35 0.2105(6) 0.1000(4) 0.1800(3) 0.069(2) Uani d . . 0.604(4) N36 0.2823(3) 0.1608(3) 0.2293(3) 0.0480(10) Uani d . . 0.604(4) C37 0.2123(5) 0.1779(3) 0.2953(3) 0.0580(10) Uani d . . 0.604(4) Cl 0.9053(4) 0.35310(10) 0.3671(2) 0.139(5) Uani d . . 0.604(4) O1 0.8938(11) 0.2835(3) 0.3319(6) 0.232(8) Uani d . . 0.604(4) O2 0.8153(10) 0.3581(7) 0.4168(6) 0.413(19) Uani d . . 0.604(4) O3 1.0322(7) 0.3615(5) 0.4068(6) 0.255(8) Uani d . . 0.604(4) O4 0.8801(11) 0.4091(4) 0.3129(5) 0.257(6) Uani d . . 0.604(4) Cl 0.0648(7) 0.3414(4) 0.1140(7) 0.25(2) Uani d . . 0.301(4) O1 0.1150(17) 0.2949(10) 0.1739(11) 0.155(14) Uani d . . 0.301(4) O2 0.053(2) 0.3014(11) 0.0467(10) 0.56(3) Uani d . . 0.301(4) O3 -0.0584(11) 0.3676(10) 0.1239(15) 0.80(7) Uani d . . 0.301(4) O4 0.1493(12) 0.4017(7) 0.1114(13) 0.154(19) Uani d . . 0.301(4) Cl 0.8646(6) 0.3186(3) 0.4248(3) 0.140(9) Uani d . . 0.303(4) O1 0.8836(14) 0.2933(7) 0.3541(5) 0.194(15) Uani d . . 0.303(4) O2 0.8968(12) 0.3941(4) 0.4320(7) 0.107(6) Uani d . . 0.303(4) O3 0.7335(9) 0.3089(8) 0.4324(8) 0.254(15) Uani d . . 0.303(4) O4 0.9444(15) 0.2781(6) 0.4806(7) 0.33(2) Uani d . . 0.303(4) Ow 0.6423(19) -0.0780(7) 0.2429(12) 0.176(6) Uani d . . 0.303(4) Zn 0.4995(2) 0.1568 0.24480(10) 0.043 Uani d . . 0.396(4) C1 0.1909(6) 0.1506(3) 0.4144(4) 0.084(2) Uani d . . 0.396(4) C2 0.2934(5) 0.1529(2) 0.3588(3) 0.0590(10) Uani d . . 0.396(4) C3 0.7047(5) 0.1619(2) 0.1268(3) 0.0590(10) Uani d . . 0.396(4) C4 0.8021(6) 0.1638(3) 0.0683(4) 0.084(2) Uani d . . 0.396(4) C11 0.3462(5) 0.2337(3) 0.3601(3) 0.065(2) Uani d . . 0.396(4) N12 0.4794(5) 0.2388(2) 0.3352(2) 0.0570(10) Uani d . . 0.396(4) C13 0.5167(7) 0.3201(3) 0.3279(4) 0.075(2) Uani d . . 0.396(4) C14 0.4762(7) 0.3528(2) 0.2490(4) 0.082(2) Uani d . . 0.396(4) C14 0.4892(19) 0.4389(3) 0.2535(7) 0.150(3) Uani d . . 0.396(4) C15 0.5587(7) 0.3234(3) 0.1920(4) 0.075(2) Uani d . . 0.396(4) N16 0.5190(6) 0.2462(2) 0.1614(2) 0.0570(10) Uani d . . 0.396(4) C17 0.6012(5) 0.2232(3) 0.1025(3) 0.065(2) Uani d . . 0.396(4) C21 0.2189(5) 0.1308(3) 0.2804(3) 0.0580(10) Uani d . . 0.396(4) N22 0.2817(3) 0.1582(3) 0.2149(3) 0.0480(10) Uani d . . 0.396(4) C23 0.2128(6) 0.1234(4) 0.1421(3) 0.069(2) Uani d . . 0.396(4) C24 0.2717(4) 0.0494(3) 0.1216(3) 0.072(2) Uani d . . 0.396(4) C24 0.1731(6) 0.0109(6) 0.0592(5) 0.115(2) Uani d . . 0.396(4) C25 0.4029(5) 0.0582(4) 0.0936(3) 0.0690(10) Uani d . . 0.396(4) N26 0.5188(4) 0.0737(3) 0.1554(3) 0.0560(10) Uani d . . 0.396(4) C27 0.6440(5) 0.0828(3) 0.1222(3) 0.063(2) Uani d . . 0.396(4) C31 0.4022(5) 0.0962(3) 0.3888(3) 0.063(2) Uani d . . 0.396(4) N32 0.4815(5) 0.0692(2) 0.3302(3) 0.0560(10) Uani d . . 0.396(4) C33 0.6036(5) 0.0289(3) 0.3686(4) 0.0690(10) Uani d . . 0.396(4) C34 0.7249(5) 0.0786(3) 0.3877(3) 0.072(2) Uani d . . 0.396(4) C34 0.8275(6) 0.0372(6) 0.4458(5) 0.115(2) Uani d . . 0.396(4) C35 0.7895(6) 0.1000(4) 0.3200(3) 0.069(2) Uani d . . 0.396(4) N36 0.7177(3) 0.1608(3) 0.2707(3) 0.0480(10) Uani d . . 0.396(4) C37 0.7877(5) 0.1779(3) 0.2047(3) 0.0580(10) Uani d . . 0.396(4) Cl 0.0947(4) 0.35310(10) 0.1329(2) 0.139(6) Uani d . . 0.396(4) O1 0.1062(11) 0.2835(3) 0.1681(6) 0.232(5) Uani d . . 0.396(4) O2 0.1847(10) 0.3581(7) 0.0832(6) 0.41(2) Uani d . . 0.396(4) O3 -0.0322(7) 0.3615(5) 0.0932(6) 0.255(9) Uani d . . 0.396(4) O4 0.1199(11) 0.4091(4) 0.1871(5) 0.257(10) Uani d . . 0.396(4) Cl 0.9352(7) 0.3414(4) 0.3860(7) 0.247(13) Uani d . . 0.094(5) O1 0.8850(17) 0.2949(10) 0.3261(11) 0.155(15) Uani d . . 0.094(5) O2 0.947(2) 0.3014(11) 0.4533(10) 0.56(5) Uani d . . 0.094(5) O3 1.0584(11) 0.3676(10) 0.3761(15) 0.80(4) Uani d . . 0.094(5) O4 0.8507(12) 0.4017(7) 0.3886(13) 0.154(11) Uani d . . 0.094(5) Cl 0.1354(6) 0.3186(3) 0.0752(3) 0.120(7) Uani d . . 0.303(4) O1 0.1164(14) 0.2933(7) 0.1459(5) 0.150(9) Uani d . . 0.303(4) O2 0.1032(12) 0.3941(4) 0.0680(7) 0.138(8) Uani d . . 0.303(4) O3 0.2665(9) 0.3089(8) 0.0676(8) 0.219(12) Uani d . . 0.303(4) O4 0.0556(15) 0.2781(6) 0.0194(7) 0.296(16) Uani d . . 0.303(4) Ow 0.3577(19) -0.0780(7) 0.2571(12) 0.176(6) Uani d . . 0.303(4) H1 0.8465 0.0984 0.0847 0.084 Uani c C1 . 0.604 H2 0.7643 0.1649 0.0332 0.084 Uani c C1 . 0.604 H3 0.8827 0.1872 0.1032 0.084 Uani c C1 . 0.604 H1 0.1278 0.1244 0.4181 0.084 Uani c C4 . 0.604 H2 0.2480 0.1535 0.4840 0.084 Uani c C4 . 0.604 H3 0.1553 0.2149 0.4308 0.084 Uani c C4 . 0.604 H11 0.7185 0.2653 0.1750 0.065 Uani c C11 . 0.604 H21 0.6459 0.2538 0.0867 0.065 Uani c C11 . 0.604 H1 0.3844 0.3245 0.1581 0.075 Uani c C13 . 0.604 H2 0.5268 0.3505 0.1356 0.075 Uani c C13 . 0.604 H1 0.6191 0.3397 0.2694 0.082 Uani c C14 . 0.604 H1 0.5652 0.4589 0.2088 0.150 Uani c C14a . 0.604 H2 0.4154 0.4529 0.2298 0.150 Uani c C14a . 0.604 H3 0.5433 0.4613 0.2979 0.150 Uani c C14a . 0.604 H1 0.3605 0.3099 0.2704 0.075 Uani c C15 . 0.604 H2 0.4136 0.3465 0.3543 0.075 Uani c C15 . 0.604 H1 0.3512 0.2691 0.4118 0.065 Uani c C17 . 0.604 H2 0.4606 0.2042 0.4432 0.065 Uani c C17 . 0.604 H1 0.7862 0.0743 0.2222 0.058 Uani c C21 . 0.604 H2 0.8730 0.1522 0.2253 0.058 Uani c C21 . 0.604 H1 0.7830 0.1601 0.4003 0.069 Uani c C23 . 0.604 H2 0.8822 0.1144 0.3528 0.069 Uani c C23 . 0.604 H1 0.7146 0.0162 0.3322 0.072 Uani c C24 . 0.604 H1 0.9144 0.0047 0.4229 0.115 Uani c C24a . 0.604 H2 0.8390 0.0426 0.4880 0.115 Uani c C24a . 0.604 H3 0.7919 -0.0400 0.4523 0.115 Uani c C24a . 0.604 H1 0.6091 0.1099 0.4294 0.069 Uani c C25 . 0.604 H2 0.5522 0.0249 0.4400 0.069 Uani c C25 . 0.604 H1 0.3761 0.0683 0.4329 0.063 Uani c C27 . 0.604 H2 0.2881 0.0474 0.3502 0.063 Uani c C27 . 0.604 H1 0.5356 0.1208 0.0688 0.063 Uani c C31 . 0.604 H2 0.6405 0.0514 0.0909 0.063 Uani c C31 . 0.604 H1 0.3753 -0.0124 0.1661 0.069 Uani c C33 . 0.604 H2 0.4162 0.0063 0.0828 0.069 Uani c C33 . 0.604 H1 0.3017 0.1261 0.0881 0.072 Uani c C34 . 0.604 H1 0.2139 0.0226 0.0090 0.115 Uani c C34a . 0.604 H2 0.1418 -0.0093 0.0782 0.115 Uani c C34a . 0.604 H3 0.0949 0.0712 0.0375 0.115 Uani c C34a . 0.604 H1 0.2379 0.0551 0.2131 0.069 Uani c C35 . 0.604 H2 0.1168 0.1139 0.1839 0.069 Uani c C35 . 0.604 H1 0.1299 0.1464 0.2900 0.058 Uani c C37 . 0.604 H2 0.1876 0.2327 0.2931 0.058 Uani c C37 . 0.604 H1 0.4571 0.2203 0.1196 0.057 Uani c N12 . 0.604 H1 0.7420 0.2131 0.2899 0.048 Uani c N22 . 0.604 H1 0.5745 0.0288 0.1986 0.056 Uani c N32 . 0.604 H1 0.5729 0.2529 0.3677 0.057 Uani c N16 . 0.604 H1 0.4678 0.0247 0.3163 0.056 Uani c N26 . 0.604 H1 0.2649 0.2071 0.1967 0.048 Uani c N36 . 0.604 H1 0.1535 0.0984 0.4153 0.084 Uani c C1' . 0.604 H2 0.2357 0.1649 0.4668 0.084 Uani c C1' . 0.604 H3 0.1173 0.1872 0.3968 0.084 Uani c C1' . 0.604 H1 0.8722 0.1244 0.0819 0.084 Uani c C4' . 0.604 H2 0.7520 0.1535 0.0160 0.084 Uani c C4' . 0.604 H3 0.8447 0.2149 0.0692 0.084 Uani c C4' . 0.604 H1 0.2815 0.2653 0.3250 0.065 Uani c C11' . 0.604 H2 0.3541 0.2538 0.4133 0.065 Uani c C11' . 0.604 H1 0.6156 0.3245 0.3419 0.075 Uani c C13' . 0.604 H2 0.4732 0.3505 0.3644 0.075 Uani c C13' . 0.604 H1 0.3809 0.3397 0.2306 0.082 Uani c C14' . 0.604 H1 0.4348 0.4589 0.2912 0.150 Uani c C14a' . 0.604 H2 0.5846 0.4529 0.2702 0.150 Uani c C14a' . 0.604 H3 0.4567 0.4613 0.2021 0.150 Uani c C14a' . 0.604 H1 0.6395 0.3099 0.2296 0.075 Uani c C15' . 0.604 H215' 0.5864 0.3465 0.1457 0.075 Uani c C15' . 0.604 H1C17' 0.6488 0.2691 0.0882 0.065 Uani c C17' . 0.604 H2C17' 0.5394 0.2042 0.0568 0.065 Uani c C17' . 0.604 H1C21' 0.2138 0.0743 0.2778 0.058 Uani c C21' . 0.604 H2C21' 0.1270 0.1522 0.2747 0.058 Uani c C21' . 0.604 H1C23' 0.2170 0.1601 0.0997 0.069 Uani c C23' . 0.396 H2C23' 0.1178 0.1144 0.1472 0.069 Uani c C23' . 0.396 H1C24' 0.2854 0.0162 0.1678 0.072 Uani c C24' . 0.396 H1C24a' 0.0856 0.0047 0.0771 0.115 Uani c C24a' . 0.396 H2C24a' 0.1610 0.0426 0.0120 0.115 Uani c C24a' . 0.396 H3C24a' 0.2081 -0.0400 0.0477 0.115 Uani c C24a' . 0.396 H1C25' 0.3909 0.1099 0.0706 0.069 Uani c C25' . 0.396 H2C25' 0.4478 0.0249 0.0600 0.069 Uani c C25' . 0.396 H1C27' 0.6239 0.0683 0.0671 0.063 Uani c C27' . 0.396 H2C27' 0.7119 0.0474 0.1498 0.063 Uani c C27' . 0.396 H1C31' 0.4644 0.1208 0.4312 0.063 Uani c C31' . 0.396 H2C31' 0.3595 0.0514 0.4091 0.063 Uani c C31' . 0.396 H1C33' 0.6247 -0.0124 0.3339 0.069 Uani c C33' . 0.396 H2C33' 0.5838 0.0063 0.4172 0.069 Uani c C33' . 0.396 H1C34' 0.6983 0.1261 0.4119 0.072 Uani c C34' . 0.396 H1C34a' 0.7861 0.0226 0.4910 0.115 Uani c C34a' . 0.396 H2C34a' 0.8582 -0.0093 0.4218 0.115 Uani c C34a' . 0.396 H3C34a' 0.9051 0.0712 0.4625 0.115 Uani c C34a' . 0.396 H1C35' 0.7621 0.0551 0.2869 0.069 Uani c C35' . 0.396 H2C35' 0.8832 0.1139 0.3161 0.069 Uani c C35' . 0.396 H1C37' 0.8701 0.1464 0.2100 0.058 Uani c C37' . 0.396 H2C37' 0.8124 0.2327 0.2069 0.058 Uani c C37' . 0.396 H1N12' 0.5429 0.2203 0.3804 0.057 Uani c N12' . 0.396 H1N22' 0.2580 0.2131 0.2101 0.048 Uani c N22' . 0.396 H1N32' 0.4255 0.0288 0.3014 0.056 Uani c N32' . 0.396 H1N16' 0.4271 0.2529 0.1323 0.057 Uani c N16' . 0.396 H1N26' 0.5322 0.0247 0.1837 0.056 Uani c N26' . 0.396 H1N36' 0.7351 0.2071 0.3033 0.048 Uani c N36' . 0.396 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 Zn 0.041 0.036 0.0490(10) 0.000 0.002 0.000 C1 0.072(3) 0.116(4) 0.073(4) -0.008(4) 0.035(2) -0.006(5) C2 0.050(2) 0.074(2) 0.055(2) 0.003(3) 0.017(2) -0.006(3) C3 0.050(2) 0.074(2) 0.055(2) -0.003(3) 0.017(2) 0.006(3) C4 0.072(3) 0.116(4) 0.073(4) 0.008(4) 0.035(2) 0.006(5) C11 0.062(4) 0.069(3) 0.065(4) -0.008(3) 0.016(3) 0.012(3) N12 0.054(2) 0.054(2) 0.062(2) 0.0020(10) 0.0110(10) 0.0120(10) C13 0.079(4) 0.045(2) 0.106(5) 0.009(3) 0.027(4) 0.022(2) C14 0.070(6) 0.039(3) 0.142(6) 0.000 0.038(6) 0.000 C14a 0.156(7) 0.038(3) 0.283(8) 0.000 0.113(8) 0.000 C15 0.079(4) 0.045(2) 0.106(5) -0.009(3) 0.027(4) -0.022(2) N16 0.054(2) 0.054(2) 0.062(2) -0.0020(10) 0.0110(10) -0.0120(10) C17 0.062(4) 0.069(3) 0.065(4) 0.008(3) 0.016(3) -0.012(3) C21 0.046(2) 0.064(3) 0.066(3) 0.000(3) 0.017(2) -0.001(3) N22 0.0410(10) 0.0540(10) 0.048(2) -0.0010(10) 0.0010(10) 0.0010(10) C23 0.050(2) 0.079(4) 0.075(5) 0.003(2) -0.003(3) 0.019(3) C24 0.058(2) 0.081(5) 0.076(3) 0.025(3) 0.008(2) 0.031(3) C24a 0.078(3) 0.154(5) 0.110(4) 0.039(3) 0.005(3) 0.068(4) C25 0.065(3) 0.062(3) 0.076(4) 0.008(2) 0.002(3) 0.025(2) N26 0.0500(10) 0.0480(10) 0.072(2) 0.0030(10) 0.0090(10) 0.0130(10) C27 0.052(4) 0.072(3) 0.069(3) 0.000(3) 0.016(3) 0.018(2) C31 0.052(4) 0.072(3) 0.069(3) 0.000(3) 0.016(3) -0.018(2) N32 0.0500(10) 0.0480(10) 0.072(2) -0.0030(10) 0.0090(10) -0.0130(10) C33 0.065(3) 0.062(3) 0.076(4) -0.008(2) 0.002(3) -0.025(2) C34 0.058(2) 0.081(5) 0.076(3) -0.025(3) 0.008(2) -0.031(3) C34a 0.078(3) 0.154(5) 0.110(4) -0.039(3) 0.005(3) -0.068(4) C35 0.050(2) 0.079(4) 0.075(5) -0.003(2) -0.003(3) -0.019(3) N36 0.0410(10) 0.0540(10) 0.048(2) 0.0010(10) 0.0010(10) -0.0010(10) C37 0.046(2) 0.064(3) 0.066(3) 0.000(3) 0.017(2) 0.001(3) ClA 0.216(5) 0.072(4) 0.099(7) -0.014(2) -0.067(3) -0.009(4) O1A 0.337(11) 0.076(9) 0.225(10) -0.033(4) -0.122(7) -0.044(6) O2A 0.444(17) 0.53(3) 0.286(17) 0.116(17) 0.133(17) 0.010(15) O3A 0.308(8) 0.170(9) 0.212(12) -0.098(8) -0.183(9) 0.042(8) O4A 0.262(13) 0.121(5) 0.327(16) -0.039(5) -0.131(9) 0.121(9) ClB 0.060(11) 0.163(16) 0.49(4) -0.031(5) -0.050(11) 0.22(2) O1B 0.094(13) 0.114(17) 0.26(3) 0.004(8) 0.043(11) 0.09(2) O2B 0.76(5) 0.40(4) 0.36(5) -0.43(4) -0.39(3) 0.19(3) O3B 0.113(11) 0.47(5) 1.85(10) 0.149(14) 0.30(2) 0.81(7) O4B 0.071(13) 0.068(14) 0.32(4) 0.008(5) 0.020(10) 0.077(19) ClD 0.183(11) 0.093(10) 0.121(9) -0.017(5) -0.041(6) -0.020(8) O1D 0.197(19) 0.176(14) 0.195(13) -0.027(11) -0.009(12) -0.119(13) O2D 0.125(9) 0.089(8) 0.084(8) -0.001(6) -0.048(6) -0.020(7) O3D 0.255(15) 0.27(3) 0.25(3) -0.153(17) 0.067(15) -0.127(18) O4D 0.50(4) 0.134(15) 0.27(2) 0.032(12) -0.16(2) 0.055(13) Ow 0.181(13) 0.065(7) 0.258(17) 0.013(8) -0.029(15) 0.012(10) Zn' 0.041 0.036 0.0490(10) 0.000 0.002 0.000 C1' 0.072(3) 0.116(4) 0.073(4) 0.008(4) 0.035(2) 0.006(5) C2' 0.050(2) 0.074(2) 0.055(2) -0.003(3) 0.017(2) 0.006(3) C3' 0.050(2) 0.074(2) 0.055(2) -0.003(3) 0.017(2) 0.006(3) C4' 0.072(3) 0.116(4) 0.073(4) 0.008(4) 0.035(2) 0.006(5) C11' 0.062(4) 0.069(3) 0.065(4) 0.008(3) 0.016(3) -0.012(3) N12' 0.054(2) 0.054(2) 0.062(2) -0.0020(10) 0.0110(10) -0.0120(10) C13' 0.079(4) 0.045(2) 0.106(5) -0.009(3) 0.027(4) -0.022(2) C14' 0.070(6) 0.039(3) 0.142(6) 0.000 0.038(6) 0.000 C14a' 0.156(7) 0.038(3) 0.283(8) 0.000 0.113(8) 0.000 C15' 0.079(4) 0.045(2) 0.106(5) 0.009(3) 0.027(4) 0.022(2) N16' 0.054(2) 0.054(2) 0.062(2) 0.0020(10) 0.0110(10) 0.0120(10) C17' 0.062(4) 0.069(3) 0.065(4) -0.008(3) 0.016(3) 0.012(3) C21' 0.046(2) 0.064(3) 0.066(3) 0.000(3) 0.017(2) 0.001(3) N22' 0.0410(10) 0.0540(10) 0.048(2) 0.0010(10) 0.0010(10) -0.0010(10) C23' 0.050(2) 0.079(4) 0.075(5) -0.003(2) -0.003(3) -0.019(3) C24' 0.058(2) 0.081(5) 0.076(3) -0.025(3) 0.008(2) -0.031(3) C24a' 0.078(3) 0.154(5) 0.110(4) -0.039(3) 0.005(3) -0.068(4) C25' 0.065(3) 0.062(3) 0.076(4) -0.008(2) 0.002(3) -0.025(2) N26' 0.0500(10) 0.0480(10) 0.072(2) -0.0030(10) 0.0090(10) -0.0130(10) C27' 0.052(4) 0.072(3) 0.069(3) 0.000(3) 0.016(3) -0.018(2) C31' 0.052(4) 0.072(3) 0.069(3) 0.000(3) 0.016(3) 0.018(2) N32' 0.0500(10) 0.0480(10) 0.072(2) 0.0030(10) 0.0090(10) 0.0130(10) C33' 0.065(3) 0.062(3) 0.076(4) 0.008(2) 0.002(3) 0.025(2) C34' 0.058(2) 0.081(5) 0.076(3) 0.025(3) 0.008(2) 0.031(3) C34a' 0.078(3) 0.154(5) 0.110(4) 0.039(3) 0.005(3) 0.068(4) C35' 0.050(2) 0.079(4) 0.075(5) 0.003(2) -0.003(3) 0.019(3) N36' 0.0410(10) 0.0540(10) 0.048(2) -0.0010(10) 0.0010(10) 0.0010(10) C37' 0.046(2) 0.064(3) 0.066(3) 0.000(3) 0.017(2) -0.001(3) ClA' 0.216(5) 0.072(4) 0.099(7) 0.014(2) -0.067(3) 0.009(4) O1A' 0.337(11) 0.076(9) 0.225(10) 0.033(4) -0.122(7) 0.044(6) O2A' 0.444(17) 0.53(3) 0.286(17) -0.116(17) 0.133(17) -0.010(15) O3A' 0.308(8) 0.170(9) 0.212(12) 0.098(8) -0.183(9) -0.042(8) O4A' 0.262(13) 0.121(5) 0.327(16) 0.039(5) -0.131(9) -0.121(9) ClB' 0.060(11) 0.163(16) 0.49(4) 0.031(5) -0.050(11) -0.22(2) O1B' 0.094(13) 0.114(17) 0.26(3) -0.004(8) 0.043(11) -0.09(2) O2B' 0.76(5) 0.40(4) 0.36(5) 0.43(4) -0.39(3) -0.19(3) O3B' 0.113(11) 0.47(5) 1.85(10) -0.149(14) 0.30(2) -0.81(7) O4B' 0.071(13) 0.068(14) 0.32(4) -0.008(5) 0.020(10) -0.077(19) ClD' 0.183(11) 0.093(10) 0.121(9) 0.017(5) -0.041(6) 0.020(8) O1D' 0.197(19) 0.176(14) 0.195(13) 0.027(11) -0.009(12) 0.119(13) O2D' 0.125(9) 0.089(8) 0.084(8) 0.001(6) -0.048(6) 0.020(7) O3D' 0.255(15) 0.27(3) 0.25(3) 0.153(17) 0.067(15) 0.127(18) O4D' 0.50(4) 0.134(15) 0.27(2) -0.032(12) -0.16(2) -0.055(13) Ow' 0.181(13) 0.065(7) 0.258(17) -0.013(8) -0.029(15) -0.012(10) H1C1 0.072 0.116 0.073 -0.008 0.035 -0.006 H2C1 0.072 0.116 0.073 -0.008 0.035 -0.006 H3C1 0.072 0.116 0.073 -0.008 0.035 -0.006 H1C4 0.072 0.116 0.073 0.008 0.035 0.006 H2C4 0.072 0.116 0.073 0.008 0.035 0.006 H3C4 0.072 0.116 0.073 0.008 0.035 0.006 H1C11 0.062 0.069 0.065 -0.008 0.016 0.012 H2C11 0.062 0.069 0.065 -0.008 0.016 0.012 H1C13 0.079 0.045 0.106 0.009 0.027 0.022 H2C13 0.079 0.045 0.106 0.009 0.027 0.022 H1C14 0.070 0.039 0.142 0.000 0.038 0.000 H1C14a 0.156 0.038 0.283 0.000 0.113 0.000 H2C14a 0.156 0.038 0.283 0.000 0.113 0.000 H3C14a 0.156 0.038 0.283 0.000 0.113 0.000 H1C15 0.079 0.045 0.106 -0.009 0.027 -0.022 H2C15 0.079 0.045 0.106 -0.009 0.027 -0.022 H1C17 0.062 0.069 0.065 0.008 0.016 -0.012 H2C17 0.062 0.069 0.065 0.008 0.016 -0.012 H1C21 0.046 0.064 0.066 0.000 0.017 -0.001 H2C21 0.046 0.064 0.066 0.000 0.017 -0.001 H1C23 0.050 0.079 0.075 0.003 -0.003 0.019 H2C23 0.050 0.079 0.075 0.003 -0.003 0.019 H1C24 0.058 0.081 0.076 0.025 0.008 0.031 H1C24a 0.078 0.154 0.110 0.039 0.005 0.068 H2C24a 0.078 0.154 0.110 0.039 0.005 0.068 H3C24a 0.078 0.154 0.110 0.039 0.005 0.068 H1C25 0.065 0.062 0.076 0.008 0.002 0.025 H2C25 0.065 0.062 0.076 0.008 0.002 0.025 H1C27 0.052 0.072 0.069 0.000 0.016 0.018 H2C27 0.052 0.072 0.069 0.000 0.016 0.018 H1C31 0.052 0.072 0.069 0.000 0.016 -0.018 H2C31 0.052 0.072 0.069 0.000 0.016 -0.018 H1C33 0.065 0.062 0.076 -0.008 0.002 -0.025 H2C33 0.065 0.062 0.076 -0.008 0.002 -0.025 H1C34 0.058 0.081 0.076 -0.025 0.008 -0.031 H1C34a 0.078 0.154 0.110 -0.039 0.005 -0.068 H2C34a 0.078 0.154 0.110 -0.039 0.005 -0.068 H3C34a 0.078 0.154 0.110 -0.039 0.005 -0.068 H1C35 0.050 0.079 0.075 -0.003 -0.003 -0.019 H2C35 0.050 0.079 0.075 -0.003 -0.003 -0.019 H1C37 0.046 0.064 0.066 0.000 0.017 0.001 H2C37 0.046 0.064 0.066 0.000 0.017 0.001 H1N12 0.054 0.054 0.062 0.002 0.011 0.012 H1N22 0.041 0.054 0.048 -0.001 0.001 0.001 H1N32 0.050 0.048 0.072 -0.003 0.009 -0.013 H1N16 0.054 0.054 0.062 -0.002 0.011 -0.012 H1N26 0.050 0.048 0.072 0.003 0.009 0.013 H1N36 0.041 0.054 0.048 0.001 0.001 -0.001 H1C1' 0.072 0.116 0.073 0.008 0.035 0.006 H2C1' 0.072 0.116 0.073 0.008 0.035 0.006 H3C1' 0.072 0.116 0.073 0.008 0.035 0.006 H1C4' 0.072 0.116 0.073 -0.008 0.035 -0.006 H2C4' 0.072 0.116 0.073 -0.008 0.035 -0.006 H3C4' 0.072 0.116 0.073 -0.008 0.035 -0.006 H1C11' 0.062 0.069 0.065 0.008 0.016 -0.012 H2C11' 0.062 0.069 0.065 0.008 0.016 -0.012 H1C13' 0.079 0.045 0.106 -0.009 0.027 -0.022 H2C13' 0.079 0.045 0.106 -0.009 0.027 -0.022 H1C14' 0.070 0.039 0.142 0.000 0.038 0.000 H1C14a' 0.156 0.038 0.283 0.000 0.113 0.000 H2C14a' 0.156 0.038 0.283 0.000 0.113 0.000 H3C14a' 0.156 0.038 0.283 0.000 0.113 0.000 H1C15' 0.079 0.045 0.106 0.009 0.027 0.022 H2C15' 0.079 0.045 0.106 0.009 0.027 0.022 H1C17' 0.062 0.069 0.065 -0.008 0.016 0.012 H2C17' 0.062 0.069 0.065 -0.008 0.016 0.012 H1C21' 0.046 0.064 0.066 0.000 0.017 0.001 H2C21' 0.046 0.064 0.066 0.000 0.017 0.001 H1C23' 0.050 0.079 0.075 -0.003 -0.003 -0.019 H2C23' 0.050 0.079 0.075 -0.003 -0.003 -0.019 H1C24' 0.058 0.081 0.076 -0.025 0.008 -0.031 H1C24a' 0.078 0.154 0.110 -0.039 0.005 -0.068 H2C24a' 0.078 0.154 0.110 -0.039 0.005 -0.068 H3C24a' 0.078 0.154 0.110 -0.039 0.005 -0.068 H1C25' 0.065 0.062 0.076 -0.008 0.002 -0.025 H2C25' 0.065 0.062 0.076 -0.008 0.002 -0.025 H1C27' 0.052 0.072 0.069 0.000 0.016 -0.018 H2C27' 0.052 0.072 0.069 0.000 0.016 -0.018 H1C31' 0.052 0.072 0.069 0.000 0.016 0.018 H2C31' 0.052 0.072 0.069 0.000 0.016 0.018 H1C33' 0.065 0.062 0.076 0.008 0.002 0.025 H2C33' 0.065 0.062 0.076 0.008 0.002 0.025 H1C34' 0.058 0.081 0.076 0.025 0.008 0.031 H1C34a' 0.078 0.154 0.110 0.039 0.005 0.068 H2C34a' 0.078 0.154 0.110 0.039 0.005 0.068 H3C34a' 0.078 0.154 0.110 0.039 0.005 0.068 H1C35' 0.050 0.079 0.075 0.003 -0.003 0.019 H2C35' 0.050 0.079 0.075 0.003 -0.003 0.019 H1C37' 0.046 0.064 0.066 0.000 0.017 -0.001 H2C37' 0.046 0.064 0.066 0.000 0.017 -0.001 H1N12' 0.054 0.054 0.062 -0.002 0.011 -0.012 H1N22' 0.041 0.054 0.048 0.001 0.001 -0.001 H1N32' 0.050 0.048 0.072 0.003 0.009 0.013 H1N16' 0.054 0.054 0.062 0.002 0.011 0.012 H1N26' 0.050 0.048 0.072 -0.003 0.009 -0.013 H1N36' 0.041 0.054 0.048 -0.001 0.001 0.001