#------------------------------------------------------------------------------ #$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100295.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_2100295 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2005 _journal_volume 61 _journal_page_first 675 _journal_page_last 688 _chemical_formula_moiety '(C10 H24 O7 Zn 2+), 2(N O3 1-)' _chemical_formula_sum 'C10 H24 N2 O13 Zn' _chemical_formula_weight 445.68 _symmetry_cell_setting monoclinic _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.633(3) _cell_length_b 14.034(3) _cell_length_c 25.561(5) _cell_angle_alpha 90.00 _cell_angle_beta 96.48(3) _cell_angle_gamma 90.00 _cell_volume 5215.6(18) _cell_formula_units_Z 12 _cell_measurement_temperature 90(2) _exptl_crystal_density_diffrn 1.703 _diffrn_ambient_temperature 90(2) 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_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Zn1_1 0.25821(2) 0.50245(2) 0.010264(11) 0.01211(10) Uani d . 1 . . Zn O1_1 0.38284(12) 0.53168(13) -0.03328(7) 0.0147(5) Uani d . 1 . . O O2_1 0.34591(13) 0.60490(13) 0.05861(7) 0.0155(5) Uani d . 1 . . O O3_1 0.20258(13) 0.51231(13) 0.08765(7) 0.0152(5) Uani d . 1 . . O O4_1 0.11710(12) 0.43312(13) -0.00045(7) 0.0168(5) Uani d . 1 . . O O5_1 0.23807(13) 0.43404(13) -0.06534(7) 0.0165(5) Uani d . 1 . . O O6_1 0.31878(16) 0.38233(15) 0.03826(7) 0.0192(5) Uani d D 1 . . O H6W1_1 0.333(2) 0.3469(19) 0.0163(8) 0.029 Uiso d D 1 . . H H6W2_1 0.338(2) 0.365(2) 0.0639(7) 0.029 Uiso d D 1 . . H O7_1 0.20093(15) 0.62127(15) -0.02064(8) 0.0196(5) Uani d D 1 . . O H7W1_1 0.186(2) 0.6643(17) -0.0062(10) 0.029 Uiso d D 1 . . H H7W2_1 0.1693(18) 0.617(2) -0.0480(8) 0.029 Uiso d D 1 . . H C1_1 0.4303(2) 0.6162(2) -0.01420(10) 0.0178(7) Uani d . 1 . . C H1A_1 0.3953 0.6736 -0.0270 0.021 Uiso calc R 1 . . H H1B_1 0.4920 0.6190 -0.0265 0.021 Uiso calc R 1 . . H C2_1 0.43855(19) 0.6113(2) 0.04499(10) 0.0204(8) Uani d . 1 . . C H2A_1 0.4746 0.5546 0.0579 0.024 Uiso calc R 1 . . H H2B_1 0.4694 0.6690 0.0607 0.024 Uiso calc R 1 . . H C3_1 0.33964(19) 0.5954(2) 0.11422(10) 0.0169(7) Uani d . 1 . . C H3A_1 0.3688 0.6505 0.1338 0.020 Uiso calc R 1 . . H H3B_1 0.3702 0.5362 0.1281 0.020 Uiso calc R 1 . . H C4_1 0.23849(19) 0.5922(2) 0.11917(10) 0.0163(7) Uani d . 1 . . C H4A_1 0.2277 0.5832 0.1564 0.020 Uiso calc R 1 . . H H4B_1 0.2084 0.6521 0.1061 0.020 Uiso calc R 1 . . H C5_1 0.10372(19) 0.5045(2) 0.08190(10) 0.0185(7) Uani d . 1 . . C H5A_1 0.0752 0.5619 0.0644 0.022 Uiso calc R 1 . . H H5B_1 0.0810 0.4976 0.1167 0.022 Uiso calc R 1 . . H C6_1 0.0809(2) 0.4173(2) 0.04869(10) 0.0201(8) Uani d . 1 . . C H6A_1 0.1092 0.3600 0.0664 0.024 Uiso calc R 1 . . H H6B_1 0.0134 0.4079 0.0428 0.024 Uiso calc R 1 . . H C7_1 0.1187(2) 0.3491(2) -0.03277(10) 0.0187(8) Uani d . 1 . . C H7A_1 0.0557 0.3238 -0.0414 0.022 Uiso calc R 1 . . H H7B_1 0.1572 0.2991 -0.0140 0.022 Uiso calc R 1 . . H C8_1 0.1583(2) 0.3786(2) -0.08223(10) 0.0192(8) Uani d . 1 . . C H8A_1 0.1751 0.3219 -0.1021 0.023 Uiso calc R 1 . . H H8B_1 0.1132 0.4168 -0.1051 0.023 Uiso calc R 1 . . H C9_1 0.30565(19) 0.4412(2) -0.10142(10) 0.0159(7) Uani d . 1 . . C H9A_1 0.2759 0.4410 -0.1382 0.019 Uiso calc R 1 . . H H9B_1 0.3491 0.3870 -0.0967 0.019 Uiso calc R 1 . . H C10_1 0.35531(19) 0.5339(2) -0.08914(10) 0.0164(7) Uani d . 1 . . C H10A_1 0.4097 0.5391 -0.1088 0.020 Uiso calc R 1 . . H H10B_1 0.3141 0.5887 -0.0986 0.020 Uiso calc R 1 . . H Zn2_2 0.24791(2) 0.49677(3) 0.328976(12) 0.01219(10) Uani d . 1 . . Zn O1_2 0.11809(12) 0.47584(13) 0.36909(7) 0.0147(5) Uani d . 1 . . O O2_2 0.15840(13) 0.39695(13) 0.27944(7) 0.0149(5) Uani d . 1 . . O O3_2 0.30580(12) 0.48311(13) 0.25254(7) 0.0154(5) Uani d . 1 . . O O4_2 0.39112(13) 0.56168(13) 0.34131(7) 0.0161(5) Uani d . 1 . . O O5_2 0.26903(13) 0.56239(13) 0.40536(7) 0.0173(5) Uani d . 1 . . O O6_2 0.19611(14) 0.62036(15) 0.30000(7) 0.0172(5) Uani d D 1 . . O H6W1_2 0.1788(19) 0.6556(19) 0.3201(9) 0.026 Uiso d D 1 . . H H6W2_2 0.1611(17) 0.617(2) 0.2754(8) 0.026 Uiso d D 1 . . H O7_2 0.29968(15) 0.37684(15) 0.36130(8) 0.0183(5) Uani d D 1 . . O H7W1_2 0.3344(17) 0.3799(19) 0.3876(8) 0.027 Uiso d D 1 . . H H7W2_2 0.307(2) 0.3323(16) 0.3465(10) 0.027 Uiso d D 1 . . H C1_2 0.0693(2) 0.3917(2) 0.35005(10) 0.0198(8) Uani d . 1 . . C H1A_2 0.0065 0.3915 0.3610 0.024 Uiso calc R 1 . . H H1B_2 0.1019 0.3339 0.3644 0.024 Uiso calc R 1 . . H C2_2 0.06480(19) 0.3932(2) 0.29109(10) 0.0183(7) Uani d . 1 . . C H2A_2 0.0340 0.3351 0.2758 0.022 Uiso calc R 1 . . H H2B_2 0.0303 0.4497 0.2765 0.022 Uiso calc R 1 . . H C3_2 0.16839(19) 0.4005(2) 0.22424(10) 0.0191(8) Uani d . 1 . . C H3A_2 0.1383 0.4582 0.2079 0.023 Uiso calc R 1 . . H H3B_2 0.1406 0.3435 0.2060 0.023 Uiso calc R 1 . . H C4_2 0.27021(19) 0.4033(2) 0.22112(10) 0.0168(7) Uani d . 1 . . C H4A_2 0.2993 0.3434 0.2349 0.020 Uiso calc R 1 . . H H4B_2 0.2829 0.4114 0.1841 0.020 Uiso calc R 1 . . H C5_2 0.40496(19) 0.4892(2) 0.25951(10) 0.0192(7) Uani d . 1 . . C H5A_2 0.4292 0.4948 0.2250 0.023 Uiso calc R 1 . . H H5B_2 0.4318 0.4317 0.2777 0.023 Uiso calc R 1 . . H C6_2 0.4282(2) 0.5762(2) 0.29216(10) 0.0197(8) Uani d . 1 . . C H6A_2 0.4957 0.5849 0.2982 0.024 Uiso calc R 1 . . H H6B_2 0.4007 0.6335 0.2741 0.024 Uiso calc R 1 . . H C7_2 0.3903(2) 0.6459(2) 0.37302(10) 0.0189(8) Uani d . 1 . . C H7A_2 0.3530 0.6963 0.3538 0.023 Uiso calc R 1 . . H H7B_2 0.4536 0.6702 0.3820 0.023 Uiso calc R 1 . . H C8_2 0.34898(19) 0.6186(2) 0.42233(11) 0.0179(7) Uani d . 1 . . C H8A_2 0.3935 0.5811 0.4461 0.022 Uiso calc R 1 . . H H8B_2 0.3316 0.6762 0.4413 0.022 Uiso calc R 1 . . H C9_2 0.19679(19) 0.5642(2) 0.43834(10) 0.0171(7) Uani d . 1 . . C H9A_2 0.1584 0.6218 0.4313 0.021 Uiso calc R 1 . . H H9B_2 0.2222 0.5641 0.4759 0.021 Uiso calc R 1 . . H C10_2 0.1410(2) 0.4758(2) 0.42523(10) 0.0194(8) Uani d . 1 . . C H10A_2 0.1771 0.4183 0.4366 0.023 Uiso calc R 1 . . H H10B_2 0.0845 0.4766 0.4432 0.023 Uiso calc R 1 . . H Zn3_3 0.24558(2) 0.50135(2) 0.661487(12) 0.01252(10) Uani d . 1 . . Zn O1_3 0.12248(12) 0.46862(13) 0.70590(7) 0.0149(5) Uani d . 1 . . O O2_3 0.16345(13) 0.39270(13) 0.61564(7) 0.0155(5) Uani d . 1 . . O O3_3 0.29808(13) 0.49425(13) 0.58340(7) 0.0162(5) Uani d . 1 . . O O4_3 0.38131(13) 0.58307(13) 0.66888(7) 0.0183(5) Uani d . 1 . . O O5_3 0.26557(13) 0.56973(13) 0.73725(7) 0.0174(5) Uani d . 1 . . O O6_3 0.17605(16) 0.61460(15) 0.63148(7) 0.0193(5) Uani d D 1 . . O H6W1_3 0.161(2) 0.6523(18) 0.6503(9) 0.029 Uiso d D 1 . . H H6W2_3 0.168(2) 0.627(2) 0.6037(7) 0.029 Uiso d D 1 . . H O7_3 0.31440(15) 0.38967(16) 0.69302(8) 0.0208(5) Uani d D 1 . . O H7W1_3 0.329(2) 0.3453(17) 0.6792(10) 0.031 Uiso d D 1 . . H H7W2_3 0.3416(19) 0.395(2) 0.7203(8) 0.031 Uiso d D 1 . . H C1_3 0.0785(2) 0.3808(2) 0.68808(10) 0.0221(8) Uani d . 1 . . C H1A_3 0.0168 0.3760 0.7003 0.027 Uiso calc R 1 . . H H1B_3 0.1158 0.3256 0.7019 0.027 Uiso calc R 1 . . H C2_3 0.0706(2) 0.3828(2) 0.62893(10) 0.0225(8) Uani d . 1 . . C H2A_3 0.0425 0.3231 0.6141 0.027 Uiso calc R 1 . . H H2B_3 0.0322 0.4372 0.6150 0.027 Uiso calc R 1 . . H C3_3 0.16881(19) 0.3978(2) 0.55972(10) 0.0178(7) Uani d . 1 . . C H3A_3 0.1331 0.4528 0.5441 0.021 Uiso calc R 1 . . H H3B_3 0.1446 0.3388 0.5420 0.021 Uiso calc R 1 . . H C4_3 0.26987(19) 0.4098(2) 0.55422(10) 0.0166(7) Uani d . 1 . . C H4A_3 0.3052 0.3538 0.5688 0.020 Uiso calc R 1 . . H H4B_3 0.2797 0.4171 0.5167 0.020 Uiso calc R 1 . . H C5_3 0.39486(19) 0.5152(2) 0.58569(11) 0.0213(8) Uani d . 1 . . C H5A_3 0.4125 0.5256 0.5499 0.026 Uiso calc R 1 . . H H5B_3 0.4319 0.4620 0.6023 0.026 Uiso calc R 1 . . H C6_3 0.4101(2) 0.6042(2) 0.61807(10) 0.0236(8) Uani d . 1 . . C H6A_3 0.4758 0.6224 0.6217 0.028 Uiso calc R 1 . . H H6B_3 0.3734 0.6574 0.6012 0.028 Uiso calc R 1 . . H C7_3 0.3738(2) 0.6661(2) 0.70116(10) 0.0205(8) Uani d . 1 . . C H7A_3 0.3294 0.7118 0.6831 0.025 Uiso calc R 1 . . H H7B_3 0.4343 0.6980 0.7083 0.025 Uiso calc R 1 . . H C8_3 0.3413(2) 0.6329(2) 0.75166(11) 0.0202(8) Uani d . 1 . . C H8A_3 0.3912 0.5992 0.7736 0.024 Uiso calc R 1 . . H H8B_3 0.3212 0.6878 0.7719 0.024 Uiso calc R 1 . . H C9_3 0.19655(19) 0.5646(2) 0.77257(10) 0.0150(7) Uani d . 1 . . C H9A_3 0.1525 0.6181 0.7662 0.018 Uiso calc R 1 . . H H9B_3 0.2250 0.5677 0.8096 0.018 Uiso calc R 1 . . H C10_3 0.1483(2) 0.4705(2) 0.76180(10) 0.0176(7) Uani d . 1 . . C H10A_3 0.1900 0.4168 0.7728 0.021 Uiso calc R 1 . . H H10B_3 0.0933 0.4662 0.7809 0.021 Uiso calc R 1 . . H N1_4 0.10262(17) 0.68233(18) -0.14156(9) 0.0157(6) Uani d . 1 . . N O8_4 0.09713(13) 0.60670(14) -0.11578(7) 0.0197(5) Uani d . 1 . . O O9_4 0.17279(14) 0.73506(14) -0.13169(7) 0.0230(5) Uani d . 1 . . O O10_4 0.04091(14) 0.70513(14) -0.17637(7) 0.0251(6) Uani d . 1 . . O N2_5 0.07943(17) 0.68780(18) 0.18339(9) 0.0170(6) Uani d . 1 . . N O8_5 0.07016(13) 0.61494(14) 0.21130(7) 0.0201(5) Uani d . 1 . . O O9_5 0.14113(13) 0.74741(14) 0.19912(7) 0.0212(5) Uani d . 1 . . O O10_5 0.02986(14) 0.70014(14) 0.14160(7) 0.0240(5) Uani d . 1 . . O N3_6 0.08159(18) 0.68777(19) 0.51227(9) 0.0186(6) Uani d . 1 . . N O8_6 0.05045(15) 0.61113(15) 0.52683(8) 0.0342(6) Uani d . 1 . . O O9_6 0.15784(14) 0.71792(14) 0.53563(7) 0.0237(5) Uani d . 1 . . O O10_6 0.04176(13) 0.73448(15) 0.47573(7) 0.0248(5) Uani d . 1 . . O N4_7 0.42536(17) 0.30867(18) 0.15750(9) 0.0167(6) Uani d . 1 . . N O8_7 0.45255(16) 0.38176(15) 0.13643(8) 0.0351(6) Uani d . 1 . . O O9_7 0.35447(14) 0.26649(15) 0.13552(7) 0.0258(6) Uani d . 1 . . O O10_7 0.46499(13) 0.27721(14) 0.19915(7) 0.0247(5) Uani d . 1 . . O N5_8 0.40960(17) 0.31575(18) 0.48080(9) 0.0157(6) Uani d . 1 . . N O8_8 0.41508(13) 0.38863(14) 0.45253(7) 0.0197(5) Uani d . 1 . . O O9_8 0.34573(14) 0.25648(14) 0.46812(7) 0.0220(5) Uani d . 1 . . O O10_8 0.46404(14) 0.30282(14) 0.52061(7) 0.0240(5) Uani d . 1 . . O N6_9 0.39767(18) 0.31952(18) 0.81310(9) 0.0170(6) Uani d . 1 . . N O8_9 0.41554(14) 0.39554(14) 0.78942(7) 0.0220(5) Uani d . 1 . . O O9_9 0.31877(13) 0.28233(14) 0.80273(7) 0.0199(5) Uani d . 1 . . O O10_9 0.45534(13) 0.28318(14) 0.84635(7) 0.0217(5) Uani d . 1 . . O 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_1 0.0129(2) 0.0121(2) 0.01145(17) 0.00096(17) 0.00171(15) -0.00028(16) O1_1 0.0169(12) 0.0148(12) 0.0119(10) -0.0029(10) -0.0002(9) -0.0017(9) O2_1 0.0129(12) 0.0185(12) 0.0154(11) 0.0000(10) 0.0031(9) -0.0023(9) O3_1 0.0144(12) 0.0176(13) 0.0139(10) -0.0011(10) 0.0033(9) -0.0051(9) O4_1 0.0171(12) 0.0199(13) 0.0140(10) -0.0041(10) 0.0035(9) -0.0028(9) O5_1 0.0162(12) 0.0191(13) 0.0142(10) -0.0039(10) 0.0024(9) -0.0027(9) O6_1 0.0278(14) 0.0182(14) 0.0113(11) 0.0095(11) 0.0012(11) 0.0010(10) O7_1 0.0230(14) 0.0174(14) 0.0174(12) 0.0084(11) -0.0024(10) -0.0016(10) C1_1 0.0168(18) 0.0153(19) 0.0223(17) -0.0059(15) 0.0064(14) -0.0038(14) C2_1 0.0138(18) 0.024(2) 0.0233(17) -0.0026(16) 0.0033(15) -0.0073(15) C3_1 0.0230(19) 0.0169(19) 0.0104(15) -0.0010(15) 0.0002(14) -0.0025(13) C4_1 0.024(2) 0.0140(18) 0.0113(15) -0.0003(15) 0.0036(14) -0.0038(13) C5_1 0.0143(17) 0.029(2) 0.0140(14) -0.0009(16) 0.0086(13) 0.0004(15) C6_1 0.0200(19) 0.024(2) 0.0175(16) -0.0087(16) 0.0075(14) -0.0013(14) C7_1 0.022(2) 0.017(2) 0.0175(16) -0.0058(16) 0.0018(14) -0.0043(14) C8_1 0.022(2) 0.0153(19) 0.0194(17) -0.0003(15) -0.0004(15) -0.0038(14) C9_1 0.0153(18) 0.021(2) 0.0120(15) 0.0014(15) 0.0037(14) 0.0007(14) C10_1 0.0186(18) 0.0196(19) 0.0119(15) -0.0022(16) 0.0050(14) 0.0018(13) Zn2_2 0.01263(19) 0.0114(2) 0.01266(17) 0.00049(15) 0.00197(14) -0.00005(14) O1_2 0.0165(12) 0.0169(12) 0.0107(10) -0.0036(10) 0.0011(9) -0.0005(9) O2_2 0.0131(12) 0.0211(12) 0.0113(10) -0.0014(10) 0.0046(9) -0.0007(9) O3_2 0.0127(12) 0.0181(13) 0.0155(10) -0.0041(10) 0.0020(9) -0.0034(9) O4_2 0.0191(12) 0.0161(12) 0.0138(10) -0.0037(10) 0.0047(9) -0.0015(9) O5_2 0.0162(12) 0.0203(13) 0.0158(10) -0.0047(10) 0.0038(9) -0.0066(9) O6_2 0.0234(14) 0.0150(14) 0.0127(12) 0.0043(11) 0.0001(10) -0.0022(10) O7_2 0.0239(14) 0.0143(14) 0.0154(12) 0.0043(11) -0.0029(10) -0.0032(10) C1_2 0.0178(18) 0.021(2) 0.0208(17) -0.0057(16) 0.0014(14) -0.0002(14) C2_2 0.0184(19) 0.0177(19) 0.0193(16) -0.0061(15) 0.0041(14) -0.0016(14) C3_2 0.0228(19) 0.0206(19) 0.0133(15) -0.0019(16) -0.0007(14) -0.0030(14) C4_2 0.0198(19) 0.0156(18) 0.0155(15) 0.0029(15) 0.0043(14) -0.0038(14) C5_2 0.0155(17) 0.026(2) 0.0166(15) -0.0020(16) 0.0044(13) 0.0008(15) C6_2 0.0167(18) 0.027(2) 0.0161(16) -0.0058(16) 0.0062(14) -0.0006(14) C7_2 0.0218(19) 0.0165(19) 0.0188(16) -0.0017(15) 0.0046(15) -0.0026(14) C8_2 0.0153(18) 0.0176(19) 0.0206(17) -0.0030(15) 0.0006(14) -0.0045(14) C9_2 0.0199(19) 0.020(2) 0.0124(15) 0.0017(16) 0.0054(14) 0.0003(14) C10_2 0.0213(19) 0.024(2) 0.0128(15) -0.0006(16) 0.0033(14) 0.0016(14) Zn3_3 0.01274(19) 0.0124(2) 0.01267(17) 0.00061(15) 0.00236(14) -0.00056(15) O1_3 0.0143(11) 0.0181(12) 0.0123(10) -0.0024(10) 0.0007(9) -0.0009(9) O2_3 0.0146(12) 0.0174(12) 0.0152(11) -0.0006(10) 0.0039(9) -0.0009(9) O3_3 0.0157(12) 0.0181(13) 0.0149(10) 0.0017(10) 0.0016(9) -0.0016(10) O4_3 0.0216(12) 0.0204(13) 0.0133(11) -0.0025(10) 0.0041(9) -0.0024(9) O5_3 0.0164(12) 0.0216(13) 0.0145(10) -0.0074(10) 0.0034(9) -0.0048(9) O6_3 0.0284(14) 0.0181(14) 0.0114(11) 0.0094(11) 0.0026(12) 0.0002(10) O7_3 0.0271(14) 0.0191(14) 0.0153(12) 0.0084(11) -0.0010(11) -0.0014(10) C1_3 0.026(2) 0.018(2) 0.0224(17) -0.0061(16) 0.0042(15) -0.0046(15) C2_3 0.0202(19) 0.022(2) 0.0251(18) -0.0096(16) 0.0039(15) -0.0078(15) C3_3 0.0209(19) 0.0176(19) 0.0146(16) 0.0009(15) 0.0004(14) -0.0064(14) C4_3 0.0212(19) 0.0143(19) 0.0142(15) 0.0043(15) 0.0015(14) -0.0018(13) C5_3 0.0120(17) 0.035(2) 0.0182(16) -0.0058(16) 0.0054(14) -0.0010(15) C6_3 0.0217(19) 0.031(2) 0.0191(17) -0.0131(16) 0.0055(15) -0.0023(15) C7_3 0.0217(19) 0.018(2) 0.0219(17) -0.0050(15) 0.0049(15) -0.0030(14) C8_3 0.0185(19) 0.021(2) 0.0203(17) -0.0067(15) -0.0010(15) -0.0023(15) C9_3 0.0185(18) 0.0178(19) 0.0097(15) 0.0028(15) 0.0063(14) 0.0004(13) C10_3 0.0208(19) 0.0204(19) 0.0117(15) 0.0018(16) 0.0021(14) 0.0022(13) N1_4 0.0177(16) 0.0157(17) 0.0140(14) 0.0035(14) 0.0032(12) -0.0029(12) O8_4 0.0262(13) 0.0148(13) 0.0185(11) -0.0032(10) 0.0043(10) 0.0034(10) O9_4 0.0297(14) 0.0186(13) 0.0199(12) -0.0116(11) -0.0011(10) 0.0030(10) O10_4 0.0236(13) 0.0308(15) 0.0187(11) 0.0100(11) -0.0066(10) 0.0012(10) N2_5 0.0179(16) 0.0157(17) 0.0183(14) 0.0031(13) 0.0056(13) -0.0005(13) O8_5 0.0225(13) 0.0157(13) 0.0228(11) -0.0020(10) 0.0054(10) 0.0051(10) O9_5 0.0259(13) 0.0173(13) 0.0199(11) -0.0107(11) -0.0003(10) -0.0001(10) O10_5 0.0252(13) 0.0245(14) 0.0198(12) 0.0044(11) -0.0088(10) -0.0012(10) N3_6 0.0238(17) 0.0175(17) 0.0160(14) 0.0018(14) 0.0084(13) -0.0034(13) O8_6 0.0393(16) 0.0193(14) 0.0471(15) -0.0050(12) 0.0179(12) 0.0102(12) O9_6 0.0228(13) 0.0273(14) 0.0192(11) -0.0031(11) -0.0058(10) -0.0030(10) O10_6 0.0234(13) 0.0291(14) 0.0204(12) 0.0060(11) -0.0039(10) 0.0033(10) N4_7 0.0217(16) 0.0132(17) 0.0160(14) 0.0048(13) 0.0053(13) -0.0033(12) O8_7 0.0484(17) 0.0160(14) 0.0459(15) -0.0013(12) 0.0273(13) 0.0108(12) O9_7 0.0239(14) 0.0336(15) 0.0181(12) -0.0073(11) -0.0055(10) -0.0064(10) O10_7 0.0230(13) 0.0288(14) 0.0202(12) 0.0063(11) -0.0072(10) 0.0019(10) N5_8 0.0185(16) 0.0157(17) 0.0135(14) 0.0016(13) 0.0046(13) -0.0042(12) O8_8 0.0264(13) 0.0150(13) 0.0174(11) -0.0049(10) 0.0014(10) 0.0050(10) O9_8 0.0308(13) 0.0155(13) 0.0188(11) -0.0118(11) -0.0019(10) -0.0002(9) O10_8 0.0225(13) 0.0254(14) 0.0216(12) 0.0044(11) -0.0086(10) 0.0026(10) N6_9 0.0219(17) 0.0168(17) 0.0128(13) 0.0007(14) 0.0040(13) -0.0051(12) O8_9 0.0284(14) 0.0165(13) 0.0214(11) -0.0057(11) 0.0043(10) 0.0041(10) O9_9 0.0210(13) 0.0166(13) 0.0211(11) -0.0045(10) -0.0022(10) 0.0015(9) O10_9 0.0185(13) 0.0270(14) 0.0182(11) 0.0060(11) -0.0047(10) 0.0023(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zn1_1 O7_1 . 1.989(2) no Zn1_1 O6_1 . 1.999(2) no Zn1_1 O5_1 . 2.1482(18) no Zn1_1 O2_1 . 2.2098(19) no Zn1_1 O3_1 . 2.2265(18) no Zn1_1 O4_1 . 2.2709(19) no Zn1_1 O1_1 . 2.2786(19) no O1_1 C1_1 . 1.432(3) no O1_1 C10_1 . 1.439(3) no O2_1 C2_1 . 1.440(3) no O2_1 C3_1 . 1.441(3) no O3_1 C5_1 . 1.442(3) no O3_1 C4_1 . 1.444(3) no O4_1 C6_1 . 1.435(3) no O4_1 C7_1 . 1.441(3) no O5_1 C8_1 . 1.428(3) no O5_1 C9_1 . 1.430(3) no O6_1 H6W1_1 . 0.794(17) no O6_1 H6W2_1 . 0.729(17) no O7_1 H7W1_1 . 0.756(18) no O7_1 H7W2_1 . 0.795(17) no C1_1 C2_1 . 1.506(3) no C1_1 H1A_1 . 0.9900 no C1_1 H1B_1 . 0.9900 no C2_1 H2A_1 . 0.9900 no C2_1 H2B_1 . 0.9900 no C3_1 C4_1 . 1.500(4) no C3_1 H3A_1 . 0.9900 no C3_1 H3B_1 . 0.9900 no C4_1 H4A_1 . 0.9900 no C4_1 H4B_1 . 0.9900 no C5_1 C6_1 . 1.506(4) no C5_1 H5A_1 . 0.9900 no C5_1 H5B_1 . 0.9900 no C6_1 H6A_1 . 0.9900 no C6_1 H6B_1 . 0.9900 no C7_1 C8_1 . 1.507(3) no C7_1 H7A_1 . 0.9900 no C7_1 H7B_1 . 0.9900 no C8_1 H8A_1 . 0.9900 no C8_1 H8B_1 . 0.9900 no C9_1 C10_1 . 1.507(4) no C9_1 H9A_1 . 0.9900 no C9_1 H9B_1 . 0.9900 no C10_1 H10A_1 . 0.9900 no C10_1 H10B_1 . 0.9900 no Zn2_2 O7_2 . 1.987(2) no Zn2_2 O6_2 . 2.001(2) no Zn2_2 O5_2 . 2.1494(18) no Zn2_2 O2_2 . 2.2152(19) no Zn2_2 O3_2 . 2.2238(18) no Zn2_2 O4_2 . 2.2741(19) no Zn2_2 O1_2 . 2.2773(19) no O1_2 C10_2 . 1.436(3) no O1_2 C1_2 . 1.437(3) no O2_2 C2_2 . 1.435(3) no O2_2 C3_2 . 1.436(3) no O3_2 C4_2 . 1.441(3) no O3_2 C5_2 . 1.444(3) no O4_2 C7_2 . 1.435(3) no O4_2 C6_2 . 1.438(3) no O5_2 C9_2 . 1.425(3) no O5_2 C8_2 . 1.437(3) no O6_2 H6W1_2 . 0.776(17) no O6_2 H6W2_2 . 0.767(17) no O7_2 H7W1_2 . 0.796(17) no O7_2 H7W2_2 . 0.745(17) no C1_2 C2_2 . 1.501(3) no C1_2 H1A_2 . 0.9900 no C1_2 H1B_2 . 0.9900 no C2_2 H2A_2 . 0.9900 no C2_2 H2B_2 . 0.9900 no C3_2 C4_2 . 1.502(4) no C3_2 H3A_2 . 0.9900 no C3_2 H3B_2 . 0.9900 no C4_2 H4A_2 . 0.9900 no C4_2 H4B_2 . 0.9900 no C5_2 C6_2 . 1.496(4) no C5_2 H5A_2 . 0.9900 no C5_2 H5B_2 . 0.9900 no C6_2 H6A_2 . 0.9900 no C6_2 H6B_2 . 0.9900 no C7_2 C8_2 . 1.508(4) no C7_2 H7A_2 . 0.9900 no C7_2 H7B_2 . 0.9900 no C8_2 H8A_2 . 0.9900 no C8_2 H8B_2 . 0.9900 no C9_2 C10_2 . 1.502(4) no C9_2 H9A_2 . 0.9900 no C9_2 H9B_2 . 0.9900 no C10_2 H10A_2 . 0.9900 no C10_2 H10B_2 . 0.9900 no Zn3_3 O7_3 . 1.984(2) no Zn3_3 O6_3 . 1.993(2) no Zn3_3 O5_3 . 2.1514(18) no Zn3_3 O2_3 . 2.1967(19) no Zn3_3 O3_3 . 2.2204(18) no Zn3_3 O1_3 . 2.2817(19) no Zn3_3 O4_3 . 2.2826(19) no O1_3 C10_3 . 1.436(3) no O1_3 C1_3 . 1.440(3) no O2_3 C3_3 . 1.442(3) no O2_3 C2_3 . 1.444(3) no O3_3 C4_3 . 1.436(3) no O3_3 C5_3 . 1.441(3) no O4_3 C7_3 . 1.439(3) no O4_3 C6_3 . 1.441(3) no O5_3 C9_3 . 1.430(3) no O5_3 C8_3 . 1.434(3) no O6_3 H6W1_3 . 0.762(17) no O6_3 H6W2_3 . 0.727(17) no O7_3 H7W1_3 . 0.758(18) no O7_3 H7W2_3 . 0.767(18) no C1_3 C2_3 . 1.504(3) no C1_3 H1A_3 . 0.9900 no C1_3 H1B_3 . 0.9900 no C2_3 H2A_3 . 0.9900 no C2_3 H2B_3 . 0.9900 no C3_3 C4_3 . 1.511(4) no C3_3 H3A_3 . 0.9900 no C3_3 H3B_3 . 0.9900 no C4_3 H4A_3 . 0.9900 no C4_3 H4B_3 . 0.9900 no C5_3 C6_3 . 1.500(4) no C5_3 H5A_3 . 0.9900 no C5_3 H5B_3 . 0.9900 no C6_3 H6A_3 . 0.9900 no C6_3 H6B_3 . 0.9900 no C7_3 C8_3 . 1.499(4) no C7_3 H7A_3 . 0.9900 no C7_3 H7B_3 . 0.9900 no C8_3 H8A_3 . 0.9900 no C8_3 H8B_3 . 0.9900 no C9_3 C10_3 . 1.509(4) no C9_3 H9A_3 . 0.9900 no C9_3 H9B_3 . 0.9900 no C10_3 H10A_3 . 0.9900 no C10_3 H10B_3 . 0.9900 no N1_4 O10_4 . 1.236(3) no N1_4 O8_4 . 1.257(3) no N1_4 O9_4 . 1.268(3) no N2_5 O10_5 . 1.234(3) no N2_5 O9_5 . 1.263(3) no N2_5 O8_5 . 1.263(3) no N3_6 O10_6 . 1.232(3) no N3_6 O8_6 . 1.241(3) no N3_6 O9_6 . 1.277(3) no N4_7 O10_7 . 1.235(3) no N4_7 O8_7 . 1.244(3) no N4_7 O9_7 . 1.269(3) no N5_8 O10_8 . 1.233(3) no N5_8 O8_8 . 1.260(3) no N5_8 O9_8 . 1.266(3) no N6_9 O10_9 . 1.238(3) no N6_9 O9_9 . 1.268(3) no N6_9 O8_9 . 1.268(3) no _cod_database_code 2100295