data_2100297 _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 _symmetry_space_group_name_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 14.497(3) _cell_length_b 14.181(3) _cell_length_c 25.700(5) _cell_angle_alpha 90.00 _cell_angle_beta 96.46(3) _cell_angle_gamma 90.00 _cell_volume 5249.9(18) _cell_formula_units_Z 12 _cell_measurement_temperature 90(2) _exptl_crystal_density_diffrn 1.536 _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 Mg1_1 0.25722(4) 0.50065(5) 0.00966(3) 0.01443(19) Uani d . 1 . . Mg O1_1 0.37850(9) 0.53298(10) -0.03390(5) 0.0161(4) Uani d . 1 . . O O2_1 0.34533(9) 0.59993(10) 0.05733(5) 0.0164(4) Uani d . 1 . . O O3_1 0.20186(9) 0.51255(10) 0.08583(5) 0.0167(4) Uani d . 1 . . O O4_1 0.11935(9) 0.42951(10) 0.00091(5) 0.0174(4) Uani d . 1 . . O O5_1 0.23703(9) 0.43320(10) -0.06448(5) 0.0162(4) Uani d . 1 . . O O6_1 0.32189(11) 0.38229(11) 0.03810(6) 0.0201(4) Uani d D 1 . . O H6W1_1 0.3334(16) 0.3391(14) 0.0183(7) 0.030 Uiso d D 1 . . H H6W2_1 0.3419(15) 0.3688(15) 0.0675(6) 0.030 Uiso d D 1 . . H O7_1 0.19399(11) 0.61741(11) -0.02048(6) 0.0201(4) Uani d D 1 . . O H7W1_1 0.1617(14) 0.6175(15) -0.0497(6) 0.030 Uiso d D 1 . . H H7W2_1 0.1814(15) 0.6661(13) -0.0053(7) 0.030 Uiso d D 1 . . H C1_1 0.42767(15) 0.61685(16) -0.01559(8) 0.0204(6) Uani d . 1 . . C H1A_1 0.3923 0.6738 -0.0280 0.024 Uiso calc R 1 . . H H1B_1 0.4894 0.6191 -0.0285 0.024 Uiso calc R 1 . . H C2_1 0.43769(14) 0.61170(16) 0.04318(8) 0.0199(6) Uani d . 1 . . C H2A_1 0.4773 0.5576 0.0557 0.024 Uiso calc R 1 . . H H2B_1 0.4659 0.6703 0.0586 0.024 Uiso calc R 1 . . H C3_1 0.33933(14) 0.59432(15) 0.11252(8) 0.0178(5) Uani d . 1 . . C H3A_1 0.3684 0.6502 0.1308 0.021 Uiso calc R 1 . . H H3B_1 0.3706 0.5368 0.1275 0.021 Uiso calc R 1 . . H C4_1 0.23736(14) 0.59117(15) 0.11767(8) 0.0174(5) Uani d . 1 . . C H4A_1 0.2265 0.5815 0.1547 0.021 Uiso calc R 1 . . H H4B_1 0.2069 0.6506 0.1049 0.021 Uiso calc R 1 . . H C5_1 0.10265(14) 0.50117(16) 0.08184(8) 0.0211(6) Uani d . 1 . . C H5A_1 0.0710 0.5567 0.0646 0.025 Uiso calc R 1 . . H H5B_1 0.0819 0.4936 0.1170 0.025 Uiso calc R 1 . . H C6_1 0.08145(15) 0.41385(16) 0.04945(8) 0.0227(6) Uani d . 1 . . C H6A_1 0.1104 0.3579 0.0676 0.027 Uiso calc R 1 . . H H6B_1 0.0136 0.4035 0.0431 0.027 Uiso calc R 1 . . H C7_1 0.11745(15) 0.34723(15) -0.03199(8) 0.0200(6) Uani d . 1 . . C H7A_1 0.0531 0.3239 -0.0402 0.024 Uiso calc R 1 . . H H7B_1 0.1558 0.2962 -0.0144 0.024 Uiso calc R 1 . . H C8_1 0.15630(14) 0.37759(16) -0.08117(8) 0.0203(6) Uani d . 1 . . C H8A_1 0.1733 0.3220 -0.1013 0.024 Uiso calc R 1 . . H H8B_1 0.1101 0.4155 -0.1035 0.024 Uiso calc R 1 . . H C9_1 0.30365(14) 0.44070(15) -0.10107(8) 0.0182(6) Uani d . 1 . . C H9A_1 0.2725 0.4399 -0.1374 0.022 Uiso calc R 1 . . H H9B_1 0.3482 0.3876 -0.0967 0.022 Uiso calc R 1 . . H C10_1 0.35293(14) 0.53290(15) -0.08966(7) 0.0175(5) Uani d . 1 . . C H10A_1 0.4087 0.5372 -0.1085 0.021 Uiso calc R 1 . . H H10B_1 0.3114 0.5866 -0.1003 0.021 Uiso calc R 1 . . H Mg2_2 0.24777(5) 0.49803(5) 0.32940(3) 0.01364(17) Uani d . 1 . . Mg O1_2 0.12228(9) 0.47160(10) 0.37025(5) 0.0168(4) Uani d . 1 . . O O2_2 0.15833(9) 0.40088(10) 0.28081(5) 0.0160(4) Uani d . 1 . . O O3_2 0.30475(9) 0.48396(10) 0.25392(5) 0.0170(4) Uani d . 1 . . O O4_2 0.38705(9) 0.56627(10) 0.33920(5) 0.0169(4) Uani d . 1 . . O O5_2 0.26867(9) 0.56373(10) 0.40406(5) 0.0174(4) Uani d . 1 . . O O6_2 0.18861(11) 0.61868(11) 0.30064(6) 0.0197(4) Uani d D 1 . . O H6W1_2 0.1788(15) 0.6637(14) 0.3186(7) 0.030 Uiso d D 1 . . H H6W2_2 0.1579(14) 0.6216(15) 0.2730(6) 0.030 Uiso d D 1 . . H O7_2 0.30672(11) 0.37982(11) 0.36033(6) 0.0189(4) Uani d D 1 . . O H7W1_2 0.3447(13) 0.3811(14) 0.3882(7) 0.028 Uiso d D 1 . . H H7W2_2 0.3153(15) 0.3313(13) 0.3449(7) 0.028 Uiso d D 1 . . H C1_2 0.07179(15) 0.38887(16) 0.35196(8) 0.0205(6) Uani d . 1 . . C H1A_2 0.0091 0.3891 0.3638 0.025 Uiso calc R 1 . . H H1B_2 0.1049 0.3314 0.3656 0.025 Uiso calc R 1 . . H C2_2 0.06483(14) 0.39111(16) 0.29338(8) 0.0196(6) Uani d . 1 . . C H2A_2 0.0367 0.3321 0.2784 0.024 Uiso calc R 1 . . H H2B_2 0.0263 0.4451 0.2794 0.024 Uiso calc R 1 . . H C3_2 0.16778(14) 0.40163(16) 0.22580(8) 0.0181(5) Uani d . 1 . . C H3A_2 0.1362 0.4573 0.2087 0.022 Uiso calc R 1 . . H H3B_2 0.1405 0.3439 0.2088 0.022 Uiso calc R 1 . . H C4_2 0.26996(14) 0.40564(15) 0.22197(8) 0.0178(5) Uani d . 1 . . C H4A_2 0.3003 0.3463 0.2350 0.021 Uiso calc R 1 . . H H4B_2 0.2820 0.4153 0.1852 0.021 Uiso calc R 1 . . H C5_2 0.40420(14) 0.49373(16) 0.25863(8) 0.0200(6) Uani d . 1 . . C H5A_2 0.4260 0.5007 0.2237 0.024 Uiso calc R 1 . . H H5B_2 0.4346 0.4378 0.2761 0.024 Uiso calc R 1 . . H C6_2 0.42585(15) 0.58049(16) 0.29088(8) 0.0215(6) Uani d . 1 . . C H6A_2 0.4938 0.5898 0.2975 0.026 Uiso calc R 1 . . H H6B_2 0.3980 0.6367 0.2725 0.026 Uiso calc R 1 . . H C7_2 0.38947(15) 0.64879(15) 0.37186(8) 0.0188(5) Uani d . 1 . . C H7A_2 0.3523 0.7002 0.3538 0.023 Uiso calc R 1 . . H H7B_2 0.4541 0.6711 0.3804 0.023 Uiso calc R 1 . . H C8_2 0.34904(14) 0.61985(16) 0.42095(8) 0.0202(6) Uani d . 1 . . C H8A_2 0.3947 0.5827 0.4441 0.024 Uiso calc R 1 . . H H8B_2 0.3313 0.6761 0.4404 0.024 Uiso calc R 1 . . H C9_2 0.19742(15) 0.56282(15) 0.43841(8) 0.0185(6) Uani d . 1 . . C H9A_2 0.1565 0.6185 0.4321 0.022 Uiso calc R 1 . . H H9B_2 0.2249 0.5632 0.4755 0.022 Uiso calc R 1 . . H C10_2 0.14388(15) 0.47374(15) 0.42603(8) 0.0188(5) Uani d . 1 . . C H10A_2 0.1816 0.4181 0.4382 0.023 Uiso calc R 1 . . H H10B_2 0.0863 0.4735 0.4434 0.023 Uiso calc R 1 . . H Mg3_3 0.24642(5) 0.50178(5) 0.66212(3) 0.01403(17) Uani d . 1 . . Mg O1_3 0.12603(9) 0.46731(10) 0.70600(5) 0.0168(4) Uani d . 1 . . O O2_3 0.16236(9) 0.39791(10) 0.61638(5) 0.0165(4) Uani d . 1 . . O O3_3 0.29983(9) 0.49184(10) 0.58603(5) 0.0166(4) Uani d . 1 . . O O4_3 0.37996(9) 0.58281(10) 0.66817(5) 0.0182(4) Uani d . 1 . . O O5_3 0.26571(9) 0.56992(10) 0.73598(5) 0.0174(4) Uani d . 1 . . O O6_3 0.17653(11) 0.61531(11) 0.63196(6) 0.0204(4) Uani d D 1 . . O H6W1_3 0.1576(15) 0.6580(14) 0.6506(7) 0.031 Uiso d D 1 . . H H6W2_3 0.1625(15) 0.6270(15) 0.6021(6) 0.031 Uiso d D 1 . . H O7_3 0.31746(11) 0.39007(11) 0.69278(6) 0.0202(4) Uani d D 1 . . O H7W1_3 0.3462(14) 0.3912(15) 0.7228(6) 0.030 Uiso d D 1 . . H H7W2_3 0.3320(15) 0.3402(13) 0.6793(8) 0.030 Uiso d D 1 . . H C1_3 0.07953(15) 0.38169(16) 0.68892(8) 0.0217(6) Uani d . 1 . . C H1A_3 0.0176 0.3786 0.7016 0.026 Uiso calc R 1 . . H H1B_3 0.1162 0.3263 0.7024 0.026 Uiso calc R 1 . . H C2_3 0.07009(14) 0.38326(16) 0.63008(8) 0.0218(6) Uani d . 1 . . C H2A_3 0.0446 0.3228 0.6156 0.026 Uiso calc R 1 . . H H2B_3 0.0285 0.4350 0.6163 0.026 Uiso calc R 1 . . H C3_3 0.16881(14) 0.39872(16) 0.56103(8) 0.0188(5) Uani d . 1 . . C H3A_3 0.1331 0.4521 0.5441 0.023 Uiso calc R 1 . . H H3B_3 0.1445 0.3392 0.5447 0.023 Uiso calc R 1 . . H C4_3 0.27041(14) 0.40931(15) 0.55583(8) 0.0175(5) Uani d . 1 . . C H4A_3 0.3052 0.3530 0.5697 0.021 Uiso calc R 1 . . H H4B_3 0.2806 0.4178 0.5187 0.021 Uiso calc R 1 . . H C5_3 0.39598(14) 0.51444(16) 0.58636(8) 0.0230(6) Uani d . 1 . . C H5A_3 0.4115 0.5250 0.5503 0.028 Uiso calc R 1 . . H H5B_3 0.4353 0.4627 0.6024 0.028 Uiso calc R 1 . . H C6_3 0.41077(15) 0.60290(16) 0.61827(8) 0.0233(6) Uani d . 1 . . C H6A_3 0.4773 0.6206 0.6225 0.028 Uiso calc R 1 . . H H6B_3 0.3745 0.6556 0.6009 0.028 Uiso calc R 1 . . H C7_3 0.37608(15) 0.66481(15) 0.70081(8) 0.0210(6) Uani d . 1 . . C H7A_3 0.3325 0.7119 0.6835 0.025 Uiso calc R 1 . . H H7B_3 0.4382 0.6941 0.7077 0.025 Uiso calc R 1 . . H C8_3 0.34314(14) 0.63146(16) 0.75108(8) 0.0204(6) Uani d . 1 . . C H8A_3 0.3932 0.5970 0.7726 0.024 Uiso calc R 1 . . H H8B_3 0.3236 0.6855 0.7716 0.024 Uiso calc R 1 . . H C9_3 0.19750(14) 0.56428(15) 0.77207(8) 0.0169(5) Uani d . 1 . . C H9A_3 0.1523 0.6166 0.7661 0.020 Uiso calc R 1 . . H H9B_3 0.2274 0.5677 0.8086 0.020 Uiso calc R 1 . . H C10_3 0.15000(14) 0.47098(15) 0.76192(7) 0.0174(5) Uani d . 1 . . C H10A_3 0.1921 0.4185 0.7739 0.021 Uiso calc R 1 . . H H10B_3 0.0936 0.4670 0.7803 0.021 Uiso calc R 1 . . H N1_4 0.10169(13) 0.68162(13) -0.14284(7) 0.0175(5) Uani d . 1 . . N O8_4 0.09621(10) 0.60528(11) -0.11800(5) 0.0215(4) Uani d . 1 . . O O9_4 0.17255(11) 0.73294(11) -0.13241(6) 0.0240(4) Uani d . 1 . . O O10_4 0.03935(10) 0.70501(11) -0.17722(6) 0.0257(4) Uani d . 1 . . O N2_5 0.07894(13) 0.68754(13) 0.18159(7) 0.0176(5) Uani d . 1 . . N O8_5 0.06712(10) 0.61485(11) 0.20824(6) 0.0245(4) Uani d . 1 . . O O9_5 0.14166(10) 0.74492(11) 0.19887(5) 0.0243(4) Uani d . 1 . . O O10_5 0.03169(10) 0.70170(10) 0.13933(6) 0.0258(4) Uani d . 1 . . O N3_6 0.08261(13) 0.68642(14) 0.51181(7) 0.0199(5) Uani d . 1 . . N O8_6 0.05193(12) 0.61058(12) 0.52770(6) 0.0379(5) Uani d . 1 . . O O9_6 0.15877(11) 0.71848(11) 0.53384(6) 0.0261(4) Uani d . 1 . . O O10_6 0.04036(10) 0.72926(11) 0.47449(6) 0.0243(4) Uani d . 1 . . O N4_7 0.42566(13) 0.31036(13) 0.15877(7) 0.0176(5) Uani d . 1 . . N O8_7 0.45456(12) 0.38269(11) 0.13842(6) 0.0362(5) Uani d . 1 . . O O9_7 0.35412(10) 0.27010(11) 0.13647(6) 0.0260(4) Uani d . 1 . . O O10_7 0.46432(10) 0.27834(11) 0.20034(6) 0.0252(4) Uani d . 1 . . O N5_8 0.40973(12) 0.31630(13) 0.48162(7) 0.0166(5) Uani d . 1 . . N O8_8 0.41637(10) 0.38960(11) 0.45454(6) 0.0216(4) Uani d . 1 . . O O9_8 0.34464(10) 0.25921(11) 0.46852(6) 0.0230(4) Uani d . 1 . . O O10_8 0.46502(10) 0.30133(10) 0.52104(6) 0.0258(4) Uani d . 1 . . O N6_9 0.39843(13) 0.32044(13) 0.81432(7) 0.0171(5) Uani d . 1 . . N O8_9 0.41590(10) 0.39532(11) 0.79071(6) 0.0241(4) Uani d . 1 . . O O9_9 0.31931(10) 0.28272(10) 0.80347(5) 0.0208(4) Uani d . 1 . . O O10_9 0.45644(10) 0.28549(11) 0.84780(6) 0.0235(4) 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 0.0146(4) 0.0143(5) 0.0144(4) 0.0010(4) 0.0016(3) -0.0002(3) O1_1 0.0152(8) 0.0169(9) 0.0163(8) -0.0027(7) 0.0021(7) -0.0004(7) O2_1 0.0152(8) 0.0192(9) 0.0151(8) -0.0002(7) 0.0022(7) -0.0006(7) O3_1 0.0127(8) 0.0193(10) 0.0185(8) -0.0007(7) 0.0040(7) -0.0030(7) O4_1 0.0192(9) 0.0181(9) 0.0154(8) -0.0020(7) 0.0037(7) -0.0021(7) O5_1 0.0135(8) 0.0178(9) 0.0178(8) -0.0041(7) 0.0038(7) -0.0016(7) O6_1 0.0259(10) 0.0208(11) 0.0129(9) 0.0070(8) -0.0007(8) -0.0006(7) O7_1 0.0234(9) 0.0187(10) 0.0175(9) 0.0049(8) -0.0002(7) -0.0003(8) C1_1 0.0181(13) 0.0191(15) 0.0242(13) -0.0048(11) 0.0040(11) -0.0027(11) C2_1 0.0134(12) 0.0217(15) 0.0249(13) -0.0010(11) 0.0030(10) -0.0052(11) C3_1 0.0212(13) 0.0169(14) 0.0154(12) 0.0002(11) 0.0018(10) -0.0030(10) C4_1 0.0238(14) 0.0146(14) 0.0140(12) 0.0011(11) 0.0032(10) -0.0019(10) C5_1 0.0159(13) 0.0294(16) 0.0189(12) -0.0014(11) 0.0055(10) -0.0022(11) C6_1 0.0217(13) 0.0282(16) 0.0199(13) -0.0064(11) 0.0094(11) -0.0010(11) C7_1 0.0214(13) 0.0183(14) 0.0211(13) -0.0048(11) 0.0058(11) -0.0041(11) C8_1 0.0190(13) 0.0172(14) 0.0242(13) -0.0047(11) 0.0003(11) -0.0040(11) C9_1 0.0148(13) 0.0241(15) 0.0164(12) 0.0015(11) 0.0041(10) 0.0029(11) C10_1 0.0177(13) 0.0210(15) 0.0140(12) -0.0010(11) 0.0029(10) 0.0012(10) Mg2_2 0.0131(4) 0.0134(4) 0.0146(4) 0.0000(3) 0.0026(3) -0.0010(3) O1_2 0.0178(9) 0.0164(9) 0.0162(8) -0.0027(7) 0.0023(7) 0.0001(7) O2_2 0.0141(8) 0.0202(9) 0.0139(8) -0.0016(7) 0.0020(7) -0.0027(7) O3_2 0.0153(8) 0.0164(9) 0.0194(8) -0.0019(7) 0.0026(7) -0.0047(7) O4_2 0.0172(8) 0.0183(9) 0.0159(8) -0.0023(7) 0.0042(7) -0.0023(7) O5_2 0.0152(8) 0.0198(9) 0.0177(8) -0.0049(7) 0.0042(7) -0.0050(7) O6_2 0.0262(10) 0.0160(10) 0.0162(9) 0.0042(8) -0.0005(8) -0.0020(7) O7_2 0.0216(9) 0.0173(10) 0.0168(9) 0.0040(8) -0.0028(7) -0.0022(7) C1_2 0.0143(12) 0.0212(14) 0.0263(14) -0.0052(11) 0.0039(11) -0.0004(11) C2_2 0.0128(12) 0.0221(15) 0.0245(13) -0.0062(11) 0.0042(10) -0.0035(11) C3_2 0.0212(13) 0.0188(14) 0.0139(12) -0.0013(11) 0.0001(10) -0.0023(10) C4_2 0.0191(13) 0.0185(14) 0.0161(12) 0.0035(11) 0.0028(10) -0.0043(10) C5_2 0.0126(12) 0.0277(15) 0.0206(13) -0.0011(11) 0.0055(10) -0.0004(11) C6_2 0.0180(13) 0.0271(15) 0.0201(13) -0.0067(11) 0.0053(11) -0.0005(11) C7_2 0.0202(13) 0.0160(14) 0.0201(13) -0.0017(11) 0.0023(11) -0.0037(10) C8_2 0.0191(13) 0.0207(14) 0.0201(13) -0.0064(11) -0.0002(10) -0.0045(11) C9_2 0.0194(13) 0.0236(15) 0.0136(12) 0.0013(11) 0.0067(10) 0.0000(10) C10_2 0.0197(13) 0.0240(15) 0.0129(12) -0.0034(11) 0.0030(10) 0.0001(10) Mg3_3 0.0137(4) 0.0139(4) 0.0147(4) -0.0002(3) 0.0024(3) -0.0006(3) O1_3 0.0161(8) 0.0180(9) 0.0161(8) -0.0019(7) 0.0017(7) -0.0021(7) O2_3 0.0144(8) 0.0201(9) 0.0156(8) -0.0014(7) 0.0038(7) -0.0022(7) O3_3 0.0154(8) 0.0174(9) 0.0171(8) -0.0010(7) 0.0023(7) -0.0039(7) O4_3 0.0183(8) 0.0214(9) 0.0155(8) -0.0045(7) 0.0043(7) -0.0004(7) O5_3 0.0149(8) 0.0208(10) 0.0169(8) -0.0055(7) 0.0039(7) -0.0037(7) O6_3 0.0246(9) 0.0217(11) 0.0145(9) 0.0080(8) 0.0006(8) -0.0011(8) O7_3 0.0237(10) 0.0193(10) 0.0172(9) 0.0059(8) 0.0009(7) -0.0003(8) C1_3 0.0209(13) 0.0179(15) 0.0273(14) -0.0061(11) 0.0073(11) -0.0052(11) C2_3 0.0135(12) 0.0263(15) 0.0260(14) -0.0082(11) 0.0043(10) -0.0078(12) C3_3 0.0224(13) 0.0211(14) 0.0125(12) 0.0002(11) 0.0003(10) -0.0045(10) C4_3 0.0217(13) 0.0168(14) 0.0138(12) 0.0039(11) 0.0020(10) -0.0024(10) C5_3 0.0186(13) 0.0326(16) 0.0188(13) -0.0052(12) 0.0062(10) 0.0001(11) C6_3 0.0214(13) 0.0298(16) 0.0199(13) -0.0103(12) 0.0075(11) 0.0003(11) C7_3 0.0213(13) 0.0208(15) 0.0214(13) -0.0041(11) 0.0042(11) -0.0042(11) C8_3 0.0193(13) 0.0230(15) 0.0184(13) -0.0089(11) -0.0001(10) -0.0043(11) C9_3 0.0177(13) 0.0200(14) 0.0132(12) 0.0036(11) 0.0024(10) 0.0003(10) C10_3 0.0194(13) 0.0217(14) 0.0110(11) 0.0010(11) 0.0016(10) -0.0004(10) N1_4 0.0196(11) 0.0175(12) 0.0155(11) 0.0037(10) 0.0029(9) -0.0004(9) O8_4 0.0274(9) 0.0167(10) 0.0206(9) -0.0036(8) 0.0032(7) 0.0044(8) O9_4 0.0267(9) 0.0221(10) 0.0223(9) -0.0115(8) -0.0018(7) 0.0022(8) O10_4 0.0198(9) 0.0311(11) 0.0243(9) 0.0081(8) -0.0063(8) 0.0029(8) N2_5 0.0182(11) 0.0158(12) 0.0194(11) 0.0031(9) 0.0044(9) -0.0015(9) O8_5 0.0283(10) 0.0179(10) 0.0282(9) -0.0013(8) 0.0072(8) 0.0055(8) O9_5 0.0269(10) 0.0230(10) 0.0215(9) -0.0105(8) -0.0032(7) -0.0016(7) O10_5 0.0263(10) 0.0256(10) 0.0230(9) 0.0033(8) -0.0084(8) -0.0006(8) N3_6 0.0241(12) 0.0183(13) 0.0183(11) 0.0022(10) 0.0071(10) -0.0031(9) O8_6 0.0431(12) 0.0219(11) 0.0521(12) -0.0023(9) 0.0212(10) 0.0119(9) O9_6 0.0256(9) 0.0275(11) 0.0232(9) -0.0020(8) -0.0069(8) -0.0032(8) O10_6 0.0236(9) 0.0269(10) 0.0213(9) 0.0054(8) -0.0025(7) 0.0018(8) N4_7 0.0176(11) 0.0173(12) 0.0187(11) 0.0015(9) 0.0057(9) -0.0026(9) O8_7 0.0480(12) 0.0196(11) 0.0455(11) -0.0028(9) 0.0242(9) 0.0115(9) O9_7 0.0233(9) 0.0320(11) 0.0207(9) -0.0022(8) -0.0053(8) -0.0068(8) O10_7 0.0230(9) 0.0289(11) 0.0218(9) 0.0041(8) -0.0061(7) 0.0023(8) N5_8 0.0161(11) 0.0163(12) 0.0179(11) 0.0000(9) 0.0045(9) -0.0024(9) O8_8 0.0267(9) 0.0166(10) 0.0215(9) -0.0064(8) 0.0034(7) 0.0057(8) O9_8 0.0277(9) 0.0176(10) 0.0225(9) -0.0108(8) -0.0021(8) 0.0014(7) O10_8 0.0248(9) 0.0261(10) 0.0240(9) 0.0041(8) -0.0085(8) 0.0019(8) N6_9 0.0211(11) 0.0155(12) 0.0154(10) -0.0015(10) 0.0052(9) -0.0033(9) O8_9 0.0286(10) 0.0199(10) 0.0240(9) -0.0078(8) 0.0038(8) 0.0048(8) O9_9 0.0183(9) 0.0192(10) 0.0239(9) -0.0045(7) -0.0014(7) 0.0006(7) O10_9 0.0211(9) 0.0271(10) 0.0205(9) 0.0066(8) -0.0049(7) 0.0018(8) 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 . 2.0055(17) no Mg1_1 O6_1 . 2.0190(17) no Mg1_1 O5_1 . 2.1227(15) no Mg1_1 O2_1 . 2.1821(16) no Mg1_1 O3_1 . 2.2040(16) no Mg1_1 O4_1 . 2.2275(16) no Mg1_1 O1_1 . 2.2356(16) no O1_1 C1_1 . 1.438(2) no O1_1 C10_1 . 1.439(2) no O2_1 C3_1 . 1.433(2) no O2_1 C2_1 . 1.436(2) no O3_1 C5_1 . 1.439(2) no O3_1 C4_1 . 1.443(2) no O4_1 C6_1 . 1.436(2) no O4_1 C7_1 . 1.439(2) no O5_1 C9_1 . 1.426(2) no O5_1 C8_1 . 1.436(2) no O6_1 H6W1_1 . 0.826(15) no O6_1 H6W2_1 . 0.800(15) no O7_1 H7W1_1 . 0.839(15) no O7_1 H7W2_1 . 0.823(15) no C1_1 C2_1 . 1.503(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(3) 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 . 1.504(3) 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 . 1.503(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 . 1.503(3) 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 Mg2_2 O7_2 . 2.0048(17) no Mg2_2 O6_2 . 2.0165(17) no Mg2_2 O5_2 . 2.1238(15) no Mg2_2 O2_2 . 2.1850(16) no Mg2_2 O3_2 . 2.2014(16) no Mg2_2 O4_2 . 2.2277(16) no Mg2_2 O1_2 . 2.2320(16) no O1_2 C10_2 . 1.433(2) no O1_2 C1_2 . 1.434(2) no O2_2 C2_2 . 1.435(2) no O2_2 C3_2 . 1.436(2) no O3_2 C4_2 . 1.438(2) no O3_2 C5_2 . 1.440(2) no O4_2 C6_2 . 1.434(2) no O4_2 C7_2 . 1.438(2) no O5_2 C9_2 . 1.432(2) no O5_2 C8_2 . 1.437(2) no O6_2 H6W1_2 . 0.810(15) no O6_2 H6W2_2 . 0.796(15) no O7_2 H7W1_2 . 0.854(15) no O7_2 H7W2_2 . 0.811(15) no C1_2 C2_2 . 1.498(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 . 1.497(3) 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 . 1.497(3) 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 . 1.507(3) 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 . 1.498(3) 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 Mg3_3 O7_3 . 2.0021(17) no Mg3_3 O6_3 . 2.0105(17) no Mg3_3 O5_3 . 2.1203(15) no Mg3_3 O2_3 . 2.1712(16) no Mg3_3 O3_3 . 2.1874(16) no Mg3_3 O1_3 . 2.2359(17) no Mg3_3 O4_3 . 2.2417(16) no O1_3 C1_3 . 1.433(2) no O1_3 C10_3 . 1.441(2) no O2_3 C3_3 . 1.436(2) no O2_3 C2_3 . 1.436(2) no O3_3 C5_3 . 1.429(2) no O3_3 C4_3 . 1.442(2) no O4_3 C6_3 . 1.433(2) no O4_3 C7_3 . 1.439(2) no O5_3 C9_3 . 1.432(2) no O5_3 C8_3 . 1.440(2) no O6_3 H6W1_3 . 0.836(15) no O6_3 H6W2_3 . 0.788(15) no O7_3 H7W1_3 . 0.835(15) no O7_3 H7W2_3 . 0.825(15) no C1_3 C2_3 . 1.503(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 . 1.501(3) 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 . 1.501(3) 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 . 1.503(3) 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 . 1.501(3) 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(2) no N1_4 O9_4 . 1.263(2) no N1_4 O8_4 . 1.264(2) no N2_5 O10_5 . 1.234(2) no N2_5 O8_5 . 1.260(2) no N2_5 O9_5 . 1.263(2) no N3_6 O10_6 . 1.238(2) no N3_6 O8_6 . 1.250(2) no N3_6 O9_6 . 1.267(2) no N4_7 O10_7 . 1.236(2) no N4_7 O8_7 . 1.245(2) no N4_7 O9_7 . 1.263(2) no N5_8 O10_8 . 1.237(2) no N5_8 O9_8 . 1.260(2) no N5_8 O8_8 . 1.261(2) no N6_9 O10_9 . 1.237(2) no N6_9 O8_9 . 1.263(2) no N6_9 O9_9 . 1.268(2) no