#------------------------------------------------------------------------------ #$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/02/2100296.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_2100296 _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 Mg 2+), 2(N O3 1-)' _chemical_formula_sum 'C10 H24 Mg N2 O13' _chemical_formula_weight 404.62 _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 14.601(3) _cell_length_b 14.182(3) _cell_length_c 26.241(5) _cell_angle_alpha 90.00 _cell_angle_beta 96.77(3) _cell_angle_gamma 90.00 _cell_volume 5396.0(19) _cell_formula_units_Z 12 _cell_measurement_temperature 294(2) _exptl_crystal_density_diffrn 1.494 _diffrn_ambient_temperature 294(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 Mg1_1 0.25566(7) 0.49940(7) 0.00757(4) 0.0333(5) Uani d . 1 . . Mg O1_1 0.37515(17) 0.53291(18) -0.03526(9) 0.0402(7) Uani d . 1 . . O O2_1 0.34310(18) 0.59921(19) 0.05379(10) 0.0439(8) Uani d . 1 . . O O3_1 0.20308(19) 0.5106(2) 0.08242(9) 0.0453(8) Uani d . 1 . . O O4_1 0.12089(18) 0.4250(2) 0.00066(10) 0.0499(8) Uani d . 1 . . O O5_1 0.23358(18) 0.43317(17) -0.06525(9) 0.0422(7) Uani d . 1 . . O O6_1 0.3226(2) 0.3828(2) 0.03551(10) 0.0500(9) Uani d D 1 . . O H6W1_1 0.340(3) 0.343(2) 0.0192(12) 0.075 Uiso d D 1 . . H H6W2_1 0.340(3) 0.368(3) 0.0628(8) 0.075 Uiso d D 1 . . H O7_1 0.1891(2) 0.6148(2) -0.02187(11) 0.0531(9) Uani d D 1 . . O H7W1_1 0.167(3) 0.619(3) -0.0486(9) 0.080 Uiso d D 1 . . H H7W2_1 0.174(3) 0.655(2) -0.0065(13) 0.080 Uiso d D 1 . . H C1_1 0.4222(3) 0.6171(3) -0.01795(15) 0.0550(13) Uani d . 1 . . C H1A_1 0.3866 0.6721 -0.0301 0.066 Uiso calc R 1 . . H H1B_1 0.4819 0.6202 -0.0306 0.066 Uiso calc R 1 . . H C2_1 0.4334(3) 0.6132(3) 0.03960(16) 0.0575(14) Uani d . 1 . . C H2A_1 0.4737 0.5616 0.0519 0.069 Uiso calc R 1 . . H H2B_1 0.4596 0.6717 0.0540 0.069 Uiso calc R 1 . . H C3_1 0.3373(3) 0.5963(3) 0.10767(14) 0.0498(13) Uani d . 1 . . C H3A_1 0.3637 0.6529 0.1242 0.060 Uiso calc R 1 . . H H3B_1 0.3701 0.5420 0.1231 0.060 Uiso calc R 1 . . H C4_1 0.2368(3) 0.5896(3) 0.11326(15) 0.0499(13) Uani d . 1 . . C H4A_1 0.2277 0.5796 0.1489 0.060 Uiso calc R 1 . . H H4B_1 0.2051 0.6469 0.1012 0.060 Uiso calc R 1 . . H C5_1 0.1065(3) 0.4937(4) 0.08092(16) 0.0662(15) Uani d . 1 . . C H5A_1 0.0716 0.5473 0.0661 0.079 Uiso calc R 1 . . H H5B_1 0.0902 0.4831 0.1152 0.079 Uiso calc R 1 . . H C6_1 0.0865(3) 0.4078(4) 0.04838(17) 0.0689(15) Uani d . 1 . . C H6A_1 0.1166 0.3531 0.0651 0.083 Uiso calc R 1 . . H H6B_1 0.0207 0.3961 0.0429 0.083 Uiso calc R 1 . . H C7_1 0.1175(3) 0.3453(3) -0.03269(17) 0.0636(15) Uani d . 1 . . C H7A_1 0.0545 0.3231 -0.0404 0.076 Uiso calc R 1 . . H H7B_1 0.1547 0.2943 -0.0166 0.076 Uiso calc R 1 . . H C8_1 0.1543(3) 0.3764(3) -0.08059(16) 0.0592(15) Uani d . 1 . . C H8A_1 0.1711 0.3222 -0.1000 0.071 Uiso calc R 1 . . H H8B_1 0.1082 0.4127 -0.1019 0.071 Uiso calc R 1 . . H C9_1 0.3010(3) 0.4390(3) -0.10039(14) 0.0446(13) Uani d . 1 . . C H9A_1 0.2715 0.4372 -0.1355 0.054 Uiso calc R 1 . . H H9B_1 0.3440 0.3868 -0.0952 0.054 Uiso calc R 1 . . H C10_1 0.3499(3) 0.5303(3) -0.08984(14) 0.0471(13) Uani d . 1 . . C H10A_1 0.4043 0.5334 -0.1077 0.056 Uiso calc R 1 . . H H10B_1 0.3098 0.5828 -0.1009 0.056 Uiso calc R 1 . . H Mg2_2 0.24828(10) 0.49977(12) 0.33000(5) 0.0350(4) Uani d . 1 . . Mg O1_2 0.12594(16) 0.47087(18) 0.37086(9) 0.0432(7) Uani d . 1 . . O O2_2 0.15982(17) 0.40249(18) 0.28277(9) 0.0448(7) Uani d . 1 . . O O3_2 0.30187(18) 0.48786(19) 0.25539(9) 0.0451(8) Uani d . 1 . . O O4_2 0.38460(17) 0.57077(18) 0.33815(10) 0.0487(8) Uani d . 1 . . O O5_2 0.27023(18) 0.56418(17) 0.40294(9) 0.0453(7) Uani d . 1 . . O O6_2 0.1857(2) 0.6192(2) 0.30176(11) 0.0524(10) Uani d D 1 . . O H6W1_2 0.173(3) 0.660(3) 0.3179(13) 0.079 Uiso d D 1 . . H H6W2_2 0.159(3) 0.623(3) 0.2757(9) 0.079 Uiso d D 1 . . H O7_2 0.3112(2) 0.3826(2) 0.35928(11) 0.0501(9) Uani d D 1 . . O H7W1_2 0.342(3) 0.382(3) 0.3847(10) 0.075 Uiso d D 1 . . H H7W2_2 0.320(3) 0.337(2) 0.3458(14) 0.075 Uiso d D 1 . . H C1_2 0.0765(3) 0.3870(3) 0.35298(15) 0.0585(14) Uani d . 1 . . C H1A_2 0.0161 0.3857 0.3650 0.070 Uiso calc R 1 . . H H1B_2 0.1102 0.3311 0.3655 0.070 Uiso calc R 1 . . H C2_2 0.0673(3) 0.3904(3) 0.29551(15) 0.0603(13) Uani d . 1 . . C H2A_2 0.0406 0.3323 0.2809 0.072 Uiso calc R 1 . . H H2B_2 0.0285 0.4428 0.2827 0.072 Uiso calc R 1 . . H C3_2 0.1674(3) 0.4031(3) 0.22894(14) 0.0526(13) Uani d . 1 . . C H3A_2 0.1355 0.4571 0.2126 0.063 Uiso calc R 1 . . H H3B_2 0.1412 0.3461 0.2128 0.063 Uiso calc R 1 . . H C4_2 0.2684(3) 0.4086(3) 0.22455(15) 0.0516(13) Uani d . 1 . . C H4A_2 0.2992 0.3511 0.2372 0.062 Uiso calc R 1 . . H H4B_2 0.2790 0.4179 0.1891 0.062 Uiso calc R 1 . . H C5_2 0.3995(3) 0.5017(3) 0.25834(16) 0.0615(14) Uani d . 1 . . C H5A_2 0.4180 0.5104 0.2243 0.074 Uiso calc R 1 . . H H5B_2 0.4321 0.4478 0.2743 0.074 Uiso calc R 1 . . H C6_2 0.4198(3) 0.5882(3) 0.29016(16) 0.0628(15) Uani d . 1 . . C H6A_2 0.4858 0.5997 0.2957 0.075 Uiso calc R 1 . . H H6B_2 0.3899 0.6428 0.2732 0.075 Uiso calc R 1 . . H C7_2 0.3888(3) 0.6510(3) 0.37130(16) 0.0591(14) Uani d . 1 . . C H7A_2 0.3527 0.7025 0.3550 0.071 Uiso calc R 1 . . H H7B_2 0.4521 0.6720 0.3794 0.071 Uiso calc R 1 . . H C8_2 0.3501(3) 0.6200(3) 0.41891(16) 0.0564(14) Uani d . 1 . . C H8A_2 0.3953 0.5831 0.4404 0.068 Uiso calc R 1 . . H H8B_2 0.3335 0.6743 0.4383 0.068 Uiso calc R 1 . . H C9_2 0.2015(3) 0.5629(3) 0.43719(15) 0.0497(13) Uani d . 1 . . C H9A_2 0.1613 0.6173 0.4315 0.060 Uiso calc R 1 . . H H9B_2 0.2297 0.5635 0.4726 0.060 Uiso calc R 1 . . H C10_2 0.1482(3) 0.4735(3) 0.42573(14) 0.0531(13) Uani d . 1 . . C H10A_2 0.1851 0.4192 0.4376 0.064 Uiso calc R 1 . . H H10B_2 0.0924 0.4736 0.4425 0.064 Uiso calc R 1 . . H Mg3_3 0.24682(10) 0.50081(11) 0.66328(5) 0.0342(3) Uani d . 1 . . Mg O1_3 0.12759(16) 0.46632(18) 0.70603(9) 0.0413(7) Uani d . 1 . . O O2_3 0.16214(17) 0.39780(18) 0.61815(9) 0.0445(7) Uani d . 1 . . O O3_3 0.29802(18) 0.49063(19) 0.58871(9) 0.0451(7) Uani d . 1 . . O O4_3 0.37896(17) 0.58149(19) 0.66839(10) 0.0493(8) Uani d . 1 . . O O5_3 0.26778(17) 0.56794(18) 0.73571(9) 0.0441(7) Uani d . 1 . . O O6_3 0.1769(2) 0.6145(2) 0.63416(11) 0.0519(9) Uani d D 1 . . O H6W1_3 0.162(3) 0.655(2) 0.6500(12) 0.078 Uiso d D 1 . . H H6W2_3 0.161(3) 0.626(3) 0.6064(8) 0.078 Uiso d D 1 . . H O7_3 0.3177(2) 0.3883(2) 0.69317(11) 0.0499(9) Uani d D 1 . . O H7W1_3 0.347(3) 0.392(3) 0.7194(10) 0.075 Uiso d D 1 . . H H7W2_3 0.335(3) 0.346(2) 0.6800(14) 0.075 Uiso d D 1 . . H C1_3 0.0820(3) 0.3807(3) 0.68946(16) 0.0599(14) Uani d . 1 . . C H1A_3 0.0220 0.3772 0.7017 0.072 Uiso calc R 1 . . H H1B_3 0.1183 0.3267 0.7024 0.072 Uiso calc R 1 . . H C2_3 0.0720(3) 0.3828(3) 0.63205(15) 0.0617(14) Uani d . 1 . . C H2A_3 0.0471 0.3235 0.6181 0.074 Uiso calc R 1 . . H H2B_3 0.0310 0.4333 0.6191 0.074 Uiso calc R 1 . . H C3_3 0.1687(3) 0.3977(3) 0.56420(14) 0.0548(14) Uani d . 1 . . C H3A_3 0.1332 0.4493 0.5475 0.066 Uiso calc R 1 . . H H3B_3 0.1457 0.3388 0.5488 0.066 Uiso calc R 1 . . H C4_3 0.2695(3) 0.4095(3) 0.55890(14) 0.0504(13) Uani d . 1 . . C H4A_3 0.3041 0.3544 0.5718 0.060 Uiso calc R 1 . . H H4B_3 0.2787 0.4190 0.5233 0.060 Uiso calc R 1 . . H C5_3 0.3925(3) 0.5152(4) 0.58803(16) 0.0646(15) Uani d . 1 . . C H5A_3 0.4054 0.5267 0.5531 0.078 Uiso calc R 1 . . H H5B_3 0.4322 0.4647 0.6025 0.078 Uiso calc R 1 . . H C6_3 0.4086(3) 0.6022(3) 0.61946(15) 0.0704(16) Uani d . 1 . . C H6A_3 0.4735 0.6189 0.6234 0.084 Uiso calc R 1 . . H H6B_3 0.3735 0.6544 0.6032 0.084 Uiso calc R 1 . . H C7_3 0.3792(3) 0.6609(3) 0.70200(15) 0.0574(13) Uani d . 1 . . C H7A_3 0.3391 0.7100 0.6863 0.069 Uiso calc R 1 . . H H7B_3 0.4410 0.6862 0.7093 0.069 Uiso calc R 1 . . H C8_3 0.3452(3) 0.6270(3) 0.75031(16) 0.0571(14) Uani d . 1 . . C H8A_3 0.3932 0.5920 0.7709 0.069 Uiso calc R 1 . . H H8B_3 0.3273 0.6801 0.7703 0.069 Uiso calc R 1 . . H C9_3 0.2001(3) 0.5635(3) 0.77051(14) 0.0462(13) Uani d . 1 . . C H9A_3 0.1569 0.6154 0.7645 0.055 Uiso calc R 1 . . H H9B_3 0.2291 0.5667 0.8057 0.055 Uiso calc R 1 . . H C10_3 0.1511(3) 0.4708(3) 0.76071(13) 0.0468(12) Uani d . 1 . . C H10A_3 0.1911 0.4188 0.7727 0.056 Uiso calc R 1 . . H H10B_3 0.0960 0.4685 0.7781 0.056 Uiso calc R 1 . . H N1_4 0.0989(3) 0.6795(3) -0.14317(15) 0.0481(12) Uani d . 1 . . N O8_4 0.0924(2) 0.6054(2) -0.11887(12) 0.0686(11) Uani d . 1 . . O O9_4 0.1689(3) 0.7288(2) -0.13210(12) 0.0763(12) Uani d . 1 . . O O10_4 0.0412(2) 0.7030(2) -0.17852(13) 0.0869(13) Uani d . 1 . . O N2_5 0.0815(3) 0.6856(3) 0.18305(16) 0.0477(12) Uani d . 1 . . N O8_5 0.0637(3) 0.6147(3) 0.20634(14) 0.0861(13) Uani d . 1 . . O O9_5 0.1463(2) 0.7357(3) 0.20024(12) 0.0829(13) Uani d . 1 . . O O10_5 0.0385(2) 0.7055(2) 0.14103(13) 0.0854(13) Uani d . 1 . . O N3_6 0.0857(3) 0.6846(3) 0.51453(15) 0.0479(12) Uani d . 1 . . N O8_6 0.0575(3) 0.6135(3) 0.53398(13) 0.0961(14) Uani d . 1 . . O O9_6 0.1612(3) 0.7184(3) 0.53341(12) 0.0786(12) Uani d . 1 . . O O10_6 0.0435(2) 0.7214(2) 0.47648(12) 0.0774(12) Uani d . 1 . . O N4_7 0.4216(3) 0.3136(3) 0.15579(16) 0.0466(11) Uani d . 1 . . N O8_7 0.4503(3) 0.3824(3) 0.13434(13) 0.0955(14) Uani d . 1 . . O O9_7 0.3503(2) 0.2740(2) 0.13574(11) 0.0750(11) Uani d . 1 . . O O10_7 0.4606(2) 0.2835(2) 0.19640(12) 0.0706(11) Uani d . 1 . . O N5_8 0.4085(3) 0.3184(3) 0.48051(15) 0.0459(12) Uani d . 1 . . N O8_8 0.4161(2) 0.3904(2) 0.45428(11) 0.0684(11) Uani d . 1 . . O O9_8 0.3433(2) 0.2643(2) 0.46795(12) 0.0720(11) Uani d . 1 . . O O10_8 0.4626(2) 0.3020(2) 0.51876(13) 0.0830(12) Uani d . 1 . . O N6_9 0.4009(3) 0.3210(3) 0.81411(15) 0.0452(11) Uani d . 1 . . N O8_9 0.4173(2) 0.3943(3) 0.79071(12) 0.0746(11) Uani d . 1 . . O O9_9 0.3245(2) 0.2822(2) 0.80294(11) 0.0652(10) Uani d . 1 . . O O10_9 0.4557(2) 0.2893(2) 0.84882(12) 0.0736(11) 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 Mg1_1 0.0317(10) 0.0338(12) 0.0347(8) 0.0010(9) 0.0047(7) -0.0025(8) O1_1 0.0411(18) 0.042(2) 0.0377(17) -0.0062(16) 0.0063(14) 0.0012(15) O2_1 0.0403(19) 0.050(2) 0.0414(18) -0.0016(17) 0.0033(15) -0.0060(16) O3_1 0.049(2) 0.046(2) 0.0426(17) -0.0023(17) 0.0109(15) -0.0096(16) O4_1 0.051(2) 0.053(2) 0.0489(18) -0.0122(16) 0.0156(16) -0.0047(17) O5_1 0.0408(18) 0.048(2) 0.0387(17) -0.0095(16) 0.0079(15) -0.0066(15) O6_1 0.066(2) 0.044(2) 0.0391(17) 0.0200(19) 0.0046(19) 0.0005(17) O7_1 0.059(2) 0.056(3) 0.0428(18) 0.019(2) 0.0014(18) 0.0026(18) C1_1 0.050(3) 0.052(4) 0.068(3) -0.018(3) 0.024(3) -0.003(3) C2_1 0.036(3) 0.065(4) 0.071(3) -0.012(3) 0.004(3) -0.015(3) C3_1 0.059(3) 0.046(3) 0.043(3) 0.000(3) -0.001(3) -0.010(2) C4_1 0.064(4) 0.050(3) 0.038(3) 0.012(3) 0.014(3) -0.011(2) C5_1 0.052(3) 0.095(4) 0.057(3) -0.013(3) 0.027(3) -0.012(3) C6_1 0.055(3) 0.091(4) 0.065(3) -0.036(3) 0.024(3) -0.010(3) C7_1 0.069(4) 0.059(4) 0.064(3) -0.024(3) 0.014(3) -0.011(3) C8_1 0.063(3) 0.061(4) 0.053(3) -0.011(3) 0.001(3) -0.021(3) C9_1 0.045(3) 0.055(4) 0.034(3) 0.006(3) 0.004(2) -0.003(2) C10_1 0.047(3) 0.058(4) 0.038(3) -0.001(3) 0.014(2) 0.007(2) Mg2_2 0.0355(8) 0.0327(8) 0.0376(7) 0.0016(7) 0.0076(6) -0.0019(6) O1_2 0.0425(18) 0.050(2) 0.0379(16) -0.0065(15) 0.0068(13) -0.0030(15) O2_2 0.0411(18) 0.050(2) 0.0425(17) -0.0021(16) 0.0035(15) -0.0070(15) O3_2 0.0438(19) 0.047(2) 0.0467(17) 0.0026(16) 0.0124(15) -0.0066(16) O4_2 0.0490(19) 0.048(2) 0.0501(18) -0.0090(15) 0.0099(16) -0.0058(16) O5_2 0.0457(18) 0.048(2) 0.0430(16) -0.0070(16) 0.0105(15) -0.0138(15) O6_2 0.068(2) 0.042(3) 0.045(2) 0.016(2) 0.0016(19) -0.0013(17) O7_2 0.058(2) 0.044(2) 0.0452(19) 0.016(2) -0.0032(17) -0.0052(17) C1_2 0.048(3) 0.065(4) 0.063(3) -0.018(3) 0.009(3) -0.002(3) C2_2 0.050(3) 0.069(4) 0.061(3) -0.017(3) 0.004(3) -0.009(3) C3_2 0.069(3) 0.045(3) 0.042(3) -0.004(3) -0.003(3) -0.010(2) C4_2 0.065(4) 0.049(3) 0.043(3) 0.006(3) 0.014(3) -0.007(2) C5_2 0.045(3) 0.078(4) 0.066(3) -0.009(3) 0.023(3) -0.012(3) C6_2 0.053(3) 0.072(4) 0.066(3) -0.015(3) 0.020(3) -0.001(3) C7_2 0.061(3) 0.056(3) 0.061(3) -0.023(3) 0.010(3) -0.008(3) C8_2 0.049(3) 0.055(3) 0.064(3) -0.017(3) 0.000(3) -0.016(3) C9_2 0.057(3) 0.059(4) 0.034(3) 0.009(3) 0.011(2) 0.002(3) C10_2 0.052(3) 0.066(4) 0.041(3) -0.005(3) 0.009(2) 0.003(3) Mg3_3 0.0350(8) 0.0335(8) 0.0343(7) 0.0012(7) 0.0051(6) -0.0024(6) O1_3 0.0388(17) 0.0467(19) 0.0393(17) -0.0085(15) 0.0084(13) -0.0046(15) O2_3 0.0430(18) 0.052(2) 0.0390(17) -0.0047(16) 0.0088(14) -0.0096(15) O3_3 0.0420(19) 0.050(2) 0.0439(16) -0.0029(16) 0.0080(15) -0.0079(16) O4_3 0.0458(18) 0.054(2) 0.0491(18) -0.0130(15) 0.0110(15) -0.0065(16) O5_3 0.0426(18) 0.050(2) 0.0411(17) -0.0090(16) 0.0089(15) -0.0097(14) O6_3 0.064(2) 0.050(2) 0.0405(17) 0.018(2) 0.000(2) -0.0001(18) O7_3 0.057(2) 0.047(3) 0.0448(19) 0.017(2) -0.0007(17) -0.0045(17) C1_3 0.059(3) 0.054(4) 0.069(3) -0.019(3) 0.021(3) -0.012(3) C2_3 0.049(3) 0.071(4) 0.066(3) -0.015(3) 0.008(3) -0.020(3) C3_3 0.063(3) 0.053(3) 0.047(3) -0.003(3) 0.000(3) -0.020(2) C4_3 0.063(4) 0.054(3) 0.034(2) 0.012(3) 0.004(2) -0.002(2) C5_3 0.055(4) 0.085(4) 0.057(3) -0.014(3) 0.021(3) -0.005(3) C6_3 0.071(4) 0.091(4) 0.056(3) -0.027(3) 0.032(3) -0.003(3) C7_3 0.060(3) 0.055(3) 0.059(3) -0.021(3) 0.011(3) -0.014(3) C8_3 0.053(3) 0.058(4) 0.059(3) -0.019(3) 0.005(3) -0.018(3) C9_3 0.052(3) 0.059(4) 0.028(2) 0.006(3) 0.008(2) -0.005(2) C10_3 0.048(3) 0.054(3) 0.039(3) 0.001(3) 0.006(2) 0.005(2) N1_4 0.052(3) 0.052(3) 0.041(3) 0.007(3) 0.009(2) -0.003(2) O8_4 0.084(3) 0.054(2) 0.068(2) -0.022(2) 0.0069(19) 0.0146(19) O9_4 0.093(3) 0.069(3) 0.066(2) -0.035(2) 0.001(2) 0.007(2) O10_4 0.083(3) 0.097(3) 0.074(2) 0.033(2) -0.022(2) 0.009(2) N2_5 0.058(3) 0.033(3) 0.054(3) 0.002(3) 0.014(3) -0.005(2) O8_5 0.107(3) 0.056(3) 0.100(3) -0.014(2) 0.034(2) 0.017(2) O9_5 0.091(3) 0.090(3) 0.067(2) -0.044(2) 0.006(2) -0.017(2) O10_5 0.091(3) 0.093(3) 0.066(2) 0.029(2) -0.016(2) 0.006(2) N3_6 0.064(3) 0.038(3) 0.045(3) -0.002(3) 0.021(3) -0.006(2) O8_6 0.119(3) 0.067(3) 0.108(3) -0.021(2) 0.036(2) 0.026(2) O9_6 0.081(3) 0.086(3) 0.064(2) -0.022(2) -0.012(2) -0.012(2) O10_6 0.077(3) 0.088(3) 0.063(2) 0.017(2) -0.005(2) 0.019(2) N4_7 0.047(3) 0.043(3) 0.051(3) 0.007(3) 0.011(2) -0.002(2) O8_7 0.124(3) 0.063(3) 0.107(3) -0.021(2) 0.046(3) 0.023(2) O9_7 0.078(3) 0.085(3) 0.058(2) -0.025(2) -0.012(2) -0.007(2) O10_7 0.069(2) 0.073(3) 0.065(2) 0.009(2) -0.0159(19) 0.0117(19) N5_8 0.051(3) 0.042(3) 0.046(3) 0.007(3) 0.010(2) -0.003(2) O8_8 0.085(3) 0.057(3) 0.063(2) -0.021(2) 0.0070(19) 0.0174(19) O9_8 0.089(3) 0.064(3) 0.060(2) -0.035(2) -0.004(2) -0.0014(19) O10_8 0.078(3) 0.082(3) 0.080(3) 0.014(2) -0.028(2) 0.008(2) N6_9 0.054(3) 0.040(3) 0.042(3) 0.002(3) 0.007(2) -0.008(2) O8_9 0.096(3) 0.057(3) 0.071(2) -0.022(2) 0.011(2) 0.015(2) O9_9 0.067(2) 0.060(3) 0.064(2) -0.015(2) -0.0110(19) 0.0052(18) O10_9 0.062(2) 0.083(3) 0.071(2) 0.022(2) -0.0128(19) 0.010(2) 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 Mg1_1 O7_1 . 2.011(3) no Mg1_1 O6_1 . 2.015(3) no Mg1_1 O5_1 . 2.119(2) no Mg1_1 O2_1 . 2.177(3) no Mg1_1 O3_1 . 2.197(3) no Mg1_1 O4_1 . 2.221(3) no Mg1_1 O1_1 . 2.235(3) no O1_1 C1_1 . 1.424(4) no O1_1 C10_1 . 1.437(4) no O2_1 C2_1 . 1.426(4) no O2_1 C3_1 . 1.427(4) no O3_1 C5_1 . 1.427(4) no O3_1 C4_1 . 1.435(4) no O4_1 C6_1 . 1.424(4) no O4_1 C7_1 . 1.427(4) no O5_1 C8_1 . 1.428(4) no O5_1 C9_1 . 1.428(4) no O6_1 H6W1_1 . 0.77(2) no O6_1 H6W2_1 . 0.76(2) no O7_1 H7W1_1 . 0.74(2) no O7_1 H7W2_1 . 0.75(2) no C1_1 C2_1 . 1.501(5) no C1_1 H1A_1 . 0.9700 no C1_1 H1B_1 . 0.9700 no C2_1 H2A_1 . 0.9700 no C2_1 H2B_1 . 0.9700 no C3_1 C4_1 . 1.495(5) no C3_1 H3A_1 . 0.9700 no C3_1 H3B_1 . 0.9700 no C4_1 H4A_1 . 0.9700 no C4_1 H4B_1 . 0.9700 no C5_1 C6_1 . 1.497(6) no C5_1 H5A_1 . 0.9700 no C5_1 H5B_1 . 0.9700 no C6_1 H6A_1 . 0.9700 no C6_1 H6B_1 . 0.9700 no C7_1 C8_1 . 1.491(5) no C7_1 H7A_1 . 0.9700 no C7_1 H7B_1 . 0.9700 no C8_1 H8A_1 . 0.9700 no C8_1 H8B_1 . 0.9700 no C9_1 C10_1 . 1.489(5) no C9_1 H9A_1 . 0.9700 no C9_1 H9B_1 . 0.9700 no C10_1 H10A_1 . 0.9700 no C10_1 H10B_1 . 0.9700 no Mg2_2 O7_2 . 2.008(3) no Mg2_2 O6_2 . 2.023(3) no Mg2_2 O5_2 . 2.111(3) no Mg2_2 O2_2 . 2.175(3) no Mg2_2 O3_2 . 2.199(3) no Mg2_2 O4_2 . 2.218(3) no Mg2_2 O1_2 . 2.227(3) no O1_2 C10_2 . 1.439(4) no O1_2 C1_2 . 1.441(4) no O2_2 C3_2 . 1.430(4) no O2_2 C2_2 . 1.440(4) no O3_2 C5_2 . 1.431(4) no O3_2 C4_2 . 1.437(4) no O4_2 C7_2 . 1.429(4) no O4_2 C6_2 . 1.437(4) no O5_2 C9_2 . 1.424(4) no O5_2 C8_2 . 1.431(4) no O6_2 H6W1_2 . 0.75(2) no O6_2 H6W2_2 . 0.75(2) no O7_2 H7W1_2 . 0.76(2) no O7_2 H7W2_2 . 0.75(2) no C1_2 C2_2 . 1.499(5) no C1_2 H1A_2 . 0.9700 no C1_2 H1B_2 . 0.9700 no C2_2 H2A_2 . 0.9700 no C2_2 H2B_2 . 0.9700 no C3_2 C4_2 . 1.494(5) no C3_2 H3A_2 . 0.9700 no C3_2 H3B_2 . 0.9700 no C4_2 H4A_2 . 0.9700 no C4_2 H4B_2 . 0.9700 no C5_2 C6_2 . 1.494(5) no C5_2 H5A_2 . 0.9700 no C5_2 H5B_2 . 0.9700 no C6_2 H6A_2 . 0.9700 no C6_2 H6B_2 . 0.9700 no C7_2 C8_2 . 1.497(5) no C7_2 H7A_2 . 0.9700 no C7_2 H7B_2 . 0.9700 no C8_2 H8A_2 . 0.9700 no C8_2 H8B_2 . 0.9700 no C9_2 C10_2 . 1.500(5) no C9_2 H9A_2 . 0.9700 no C9_2 H9B_2 . 0.9700 no C10_2 H10A_2 . 0.9700 no C10_2 H10B_2 . 0.9700 no Mg3_3 O7_3 . 2.011(3) no Mg3_3 O6_3 . 2.011(3) no Mg3_3 O5_3 . 2.116(3) no Mg3_3 O2_3 . 2.172(3) no Mg3_3 O3_3 . 2.180(3) no Mg3_3 O4_3 . 2.234(3) no Mg3_3 O1_3 . 2.234(3) no O1_3 C1_3 . 1.427(4) no O1_3 C10_3 . 1.437(4) no O2_3 C2_3 . 1.422(4) no O2_3 C3_3 . 1.430(4) no O3_3 C4_3 . 1.426(4) no O3_3 C5_3 . 1.425(4) no O4_3 C7_3 . 1.430(4) no O4_3 C6_3 . 1.433(4) no O5_3 C8_3 . 1.423(4) no O5_3 C9_3 . 1.424(4) no O6_3 H6W1_3 . 0.75(2) no O6_3 H6W2_3 . 0.75(2) no O7_3 H7W1_3 . 0.77(2) no O7_3 H7W2_3 . 0.75(2) no C1_3 C2_3 . 1.497(5) no C1_3 H1A_3 . 0.9700 no C1_3 H1B_3 . 0.9700 no C2_3 H2A_3 . 0.9700 no C2_3 H2B_3 . 0.9700 no C3_3 C4_3 . 1.504(5) no C3_3 H3A_3 . 0.9700 no C3_3 H3B_3 . 0.9700 no C4_3 H4A_3 . 0.9700 no C4_3 H4B_3 . 0.9700 no C5_3 C6_3 . 1.487(6) no C5_3 H5A_3 . 0.9700 no C5_3 H5B_3 . 0.9700 no C6_3 H6A_3 . 0.9700 no C6_3 H6B_3 . 0.9700 no C7_3 C8_3 . 1.494(5) no C7_3 H7A_3 . 0.9700 no C7_3 H7B_3 . 0.9700 no C8_3 H8A_3 . 0.9700 no C8_3 H8B_3 . 0.9700 no C9_3 C10_3 . 1.504(5) no C9_3 H9A_3 . 0.9700 no C9_3 H9B_3 . 0.9700 no C10_3 H10A_3 . 0.9700 no C10_3 H10B_3 . 0.9700 no N1_4 O10_4 . 1.224(4) no N1_4 O8_4 . 1.239(4) no N1_4 O9_4 . 1.244(4) no N2_5 O8_5 . 1.221(4) no N2_5 O9_5 . 1.225(4) no N2_5 O10_5 . 1.235(4) no N3_6 O8_6 . 1.224(4) no N3_6 O10_6 . 1.227(4) no N3_6 O9_6 . 1.249(4) no N4_7 O8_7 . 1.224(4) no N4_7 O10_7 . 1.225(4) no N4_7 O9_7 . 1.243(4) no N5_8 O10_8 . 1.224(4) no N5_8 O9_8 . 1.237(4) no N5_8 O8_8 . 1.243(4) no N6_9 O10_9 . 1.224(4) no N6_9 O8_9 . 1.245(4) no N6_9 O9_9 . 1.248(4) no _cod_database_code 2100296