#------------------------------------------------------------------------------ #$Date: 2019-12-11 12:32:21 +0200 (Wed, 11 Dec 2019) $ #$Revision: 244995 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/65/1556510.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_1556510 loop_ _publ_author_name 'Vindus, D.' 'Niemeyer, M.' _publ_section_title ; Hetero- and Homoleptic Magnesium Triazenides ; _journal_name_full Inorganics _journal_page_first 33 _journal_paper_doi 10.3390/inorganics5020033 _journal_volume 5 _journal_year 2017 _chemical_formula_sum 'C48 H52 I Mg N3 O' _chemical_formula_weight 838.14 _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.386(14) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 19.848(4) _cell_length_b 9.373(2) _cell_length_c 23.033(4) _cell_measurement_reflns_used 45 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 12.6 _cell_measurement_theta_min 5.1 _cell_volume 4284.9(15) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Siemens P4' _diffrn_measurement_method '\w/2\q scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0456 _diffrn_reflns_av_sigmaI/netI 0.0574 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 10104 _diffrn_reflns_theta_full 27.50 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_min 2.35 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 198 _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.800 _exptl_absorpt_correction_T_max 0.7402 _exptl_absorpt_correction_T_min 0.5329 _exptl_absorpt_correction_type psi-scan _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.299 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 1736 _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.25 _refine_diff_density_max 0.519 _refine_diff_density_min -0.774 _refine_diff_density_rms 0.068 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.886 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 501 _refine_ls_number_reflns 9823 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.886 _refine_ls_R_factor_all 0.0545 _refine_ls_R_factor_gt 0.0359 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0456P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0858 _refine_ls_wR_factor_ref 0.0897 _reflns_number_gt 6945 _reflns_number_total 9823 _reflns_threshold_expression >2sigma(I) _cod_data_source_file Inorganics-2017-5-33.cif _cod_data_source_block 2b _cod_original_cell_volume 4284.9(14) _cod_original_sg_symbol_H-M P2(1)/c _cod_database_code 1556510 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' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mg Mg 0.29194(4) -0.13014(9) 0.34605(3) 0.02846(18) Uani 1 1 d . . . I I 0.345133(10) 0.06078(2) 0.274266(8) 0.04195(6) Uani 1 1 d . . . N1 N 0.21839(9) -0.0141(2) 0.39116(7) 0.0208(4) Uani 1 1 d . . . N2 N 0.23295(9) -0.0709(2) 0.44175(7) 0.0209(4) Uani 1 1 d . . . N3 N 0.27533(9) -0.1764(2) 0.43381(7) 0.0219(4) Uani 1 1 d . . . O73 O 0.27240(9) -0.3077(2) 0.30110(7) 0.0347(4) Uani 1 1 d . . . C11 C 0.17989(11) 0.1127(2) 0.39385(9) 0.0212(4) Uani 1 1 d . . . C12 C 0.13221(11) 0.1363(3) 0.34898(9) 0.0240(5) Uani 1 1 d . . . C13 C 0.09327(12) 0.2606(3) 0.34983(10) 0.0315(5) Uani 1 1 d . . . H13A H 0.0621 0.2787 0.3192 0.0353(18) Uiso 1 1 calc R . . C14 C 0.09971(14) 0.3580(3) 0.39498(11) 0.0353(6) Uani 1 1 d . . . H14A H 0.0712 0.4392 0.3964 0.0353(18) Uiso 1 1 calc R . . C15 C 0.14776(14) 0.3365(3) 0.43795(10) 0.0320(5) Uani 1 1 d . . . H15A H 0.1523 0.4045 0.4683 0.0353(18) Uiso 1 1 calc R . . C16 C 0.19006(12) 0.2161(3) 0.43751(9) 0.0249(5) Uani 1 1 d . . . C21 C 0.12060(11) 0.0287(3) 0.30199(10) 0.0247(5) Uani 1 1 d . . . C22 C 0.09801(12) -0.1085(3) 0.31532(10) 0.0297(5) Uani 1 1 d . . . H22A H 0.0948 -0.1366 0.3548 0.0353(18) Uiso 1 1 calc R . . C23 C 0.08009(12) -0.2049(3) 0.27198(11) 0.0312(5) Uani 1 1 d . . . C24 C 0.08671(12) -0.1627(3) 0.21390(11) 0.0304(5) Uani 1 1 d . . . H24A H 0.0748 -0.2278 0.1839 0.0353(18) Uiso 1 1 calc R . . C25 C 0.11041(12) -0.0276(3) 0.19899(10) 0.0285(5) Uani 1 1 d . . . C26 C 0.12712(11) 0.0674(3) 0.24380(9) 0.0262(5) Uani 1 1 d . . . H26A H 0.1432 0.1600 0.2344 0.0353(18) Uiso 1 1 calc R . . C31 C 0.24709(13) 0.2097(3) 0.48020(10) 0.0281(5) Uani 1 1 d . . . C32 C 0.23527(15) 0.2161(3) 0.53947(10) 0.0338(6) Uani 1 1 d . . . H32A H 0.1902 0.2218 0.5530 0.0353(18) Uiso 1 1 calc R . . C33 C 0.28778(17) 0.2145(3) 0.57925(11) 0.0421(7) Uani 1 1 d . . . C34 C 0.35332(16) 0.2082(3) 0.55885(12) 0.0443(7) Uani 1 1 d . . . H34A H 0.3896 0.2078 0.5860 0.0353(18) Uiso 1 1 calc R . . C35 C 0.36743(14) 0.2024(3) 0.49959(12) 0.0371(6) Uani 1 1 d . . . C36 C 0.31337(13) 0.2028(3) 0.46080(11) 0.0321(5) Uani 1 1 d . . . H36A H 0.3218 0.1982 0.4203 0.0353(18) Uiso 1 1 calc R . . C41 C 0.29436(11) -0.2542(2) 0.48359(9) 0.0225(5) Uani 1 1 d . . . C42 C 0.35727(12) -0.3252(3) 0.48141(10) 0.0250(5) Uani 1 1 d . . . C43 C 0.37929(13) -0.4043(3) 0.52905(10) 0.0310(5) Uani 1 1 d . . . H43A H 0.4211 -0.4533 0.5271 0.0353(18) Uiso 1 1 calc R . . C44 C 0.34151(14) -0.4131(3) 0.57910(11) 0.0345(6) Uani 1 1 d . . . H44A H 0.3578 -0.4649 0.6117 0.0353(18) Uiso 1 1 calc R . . C45 C 0.27922(13) -0.3449(3) 0.58104(10) 0.0317(6) Uani 1 1 d . . . H45A H 0.2533 -0.3506 0.6155 0.0353(18) Uiso 1 1 calc R . . C46 C 0.25378(12) -0.2684(2) 0.53381(9) 0.0244(5) Uani 1 1 d . . . C51 C 0.40129(11) -0.3193(3) 0.42871(10) 0.0259(5) Uani 1 1 d . . . C52 C 0.42095(12) -0.4462(3) 0.40253(10) 0.0310(5) Uani 1 1 d . . . H52A H 0.4030 -0.5339 0.4162 0.0353(18) Uiso 1 1 calc R . . C53 C 0.46682(13) -0.4473(3) 0.35624(11) 0.0374(6) Uani 1 1 d . . . C54 C 0.49362(13) -0.3177(3) 0.33826(11) 0.0392(6) Uani 1 1 d . . . H54A H 0.5252 -0.3173 0.3075 0.0353(18) Uiso 1 1 calc R . . C55 C 0.47592(13) -0.1892(3) 0.36361(11) 0.0364(6) Uani 1 1 d . . . C56 C 0.42837(12) -0.1906(3) 0.40832(10) 0.0308(5) Uani 1 1 d . . . H56A H 0.4143 -0.1030 0.4251 0.0353(18) Uiso 1 1 calc R . . C61 C 0.18335(12) -0.2115(3) 0.53907(9) 0.0254(5) Uani 1 1 d . . . C62 C 0.13145(13) -0.2597(3) 0.50273(10) 0.0289(5) Uani 1 1 d . . . H62A H 0.1417 -0.3237 0.4720 0.0353(18) Uiso 1 1 calc R . . C63 C 0.06523(13) -0.2161(3) 0.51053(11) 0.0316(5) Uani 1 1 d . . . C64 C 0.05082(13) -0.1206(3) 0.55534(11) 0.0348(6) Uani 1 1 d . . . H64A H 0.0057 -0.0897 0.5608 0.0353(18) Uiso 1 1 calc R . . C65 C 0.10141(14) -0.0697(3) 0.59215(10) 0.0336(6) Uani 1 1 d . . . C66 C 0.16735(13) -0.1168(3) 0.58358(10) 0.0304(5) Uani 1 1 d . . . H66A H 0.2021 -0.0836 0.6087 0.0353(18) Uiso 1 1 calc R . . C71 C 0.34040(19) -0.3522(4) 0.21510(13) 0.0578(9) Uani 1 1 d . . . H71A H 0.3404 -0.3444 0.1727 0.081(5) Uiso 1 1 calc R . . H71B H 0.3505 -0.4508 0.2264 0.081(5) Uiso 1 1 calc R . . H71C H 0.3747 -0.2883 0.2315 0.081(5) Uiso 1 1 calc R . . C72 C 0.27244(17) -0.3110(4) 0.23777(11) 0.0466(7) Uani 1 1 d . . . H72A H 0.2600 -0.2158 0.2226 0.077(6) Uiso 1 1 calc R . . H72B H 0.2384 -0.3804 0.2239 0.077(6) Uiso 1 1 calc R . . C74 C 0.23820(18) -0.4271(3) 0.32882(14) 0.0512(8) Uani 1 1 d . . . H74A H 0.1903 -0.4268 0.3164 0.077(6) Uiso 1 1 calc R . . H74B H 0.2394 -0.4127 0.3714 0.077(6) Uiso 1 1 calc R . . C75 C 0.26745(18) -0.5686(4) 0.31554(14) 0.0524(8) Uani 1 1 d . . . H75A H 0.2432 -0.6425 0.3371 0.081(5) Uiso 1 1 calc R . . H75B H 0.3151 -0.5697 0.3269 0.081(5) Uiso 1 1 calc R . . H75C H 0.2634 -0.5873 0.2738 0.081(5) Uiso 1 1 calc R . . C231 C 0.05108(17) -0.3490(3) 0.28704(13) 0.0483(8) Uani 1 1 d . . . H23A H 0.0439 -0.3547 0.3290 0.087(3) Uiso 1 1 calc R . . H23B H 0.0825 -0.4240 0.2752 0.087(3) Uiso 1 1 calc R . . H23C H 0.0080 -0.3620 0.2667 0.087(3) Uiso 1 1 calc R . . C251 C 0.11491(16) 0.0157(3) 0.13579(11) 0.0416(7) Uani 1 1 d . . . H25A H 0.1132 -0.0697 0.1112 0.087(3) Uiso 1 1 calc R . . H25B H 0.1574 0.0663 0.1293 0.087(3) Uiso 1 1 calc R . . H25C H 0.0770 0.0785 0.1259 0.087(3) Uiso 1 1 calc R . . C331 C 0.2744(2) 0.2194(4) 0.64399(12) 0.0624(10) Uani 1 1 d . . . H33A H 0.2349 0.1607 0.6529 0.087(3) Uiso 1 1 calc R . . H33B H 0.2660 0.3182 0.6558 0.087(3) Uiso 1 1 calc R . . H33C H 0.3137 0.1824 0.6651 0.087(3) Uiso 1 1 calc R . . C351 C 0.43991(15) 0.1958(4) 0.47862(15) 0.0522(8) Uani 1 1 d . . . H35A H 0.4403 0.1862 0.4363 0.087(3) Uiso 1 1 calc R . . H35B H 0.4626 0.1135 0.4962 0.087(3) Uiso 1 1 calc R . . H35C H 0.4635 0.2835 0.4899 0.087(3) Uiso 1 1 calc R . . C531 C 0.48676(17) -0.5877(4) 0.32843(14) 0.0535(9) Uani 1 1 d . . . H53A H 0.5185 -0.5695 0.2968 0.087(3) Uiso 1 1 calc R . . H53B H 0.4465 -0.6351 0.3129 0.087(3) Uiso 1 1 calc R . . H53C H 0.5082 -0.6491 0.3576 0.087(3) Uiso 1 1 calc R . . C551 C 0.51000(15) -0.0512(4) 0.34609(14) 0.0499(8) Uani 1 1 d . . . H55A H 0.5361 -0.0669 0.3107 0.087(3) Uiso 1 1 calc R . . H55B H 0.5402 -0.0197 0.3774 0.087(3) Uiso 1 1 calc R . . H55C H 0.4758 0.0221 0.3388 0.087(3) Uiso 1 1 calc R . . C631 C 0.00895(14) -0.2731(4) 0.47176(13) 0.0455(7) Uani 1 1 d . . . H63A H 0.0205 -0.2571 0.4310 0.087(3) Uiso 1 1 calc R . . H63B H -0.0332 -0.2233 0.4807 0.087(3) Uiso 1 1 calc R . . H63C H 0.0033 -0.3755 0.4787 0.087(3) Uiso 1 1 calc R . . C651 C 0.08549(16) 0.0352(3) 0.63989(12) 0.0463(7) Uani 1 1 d . . . H65A H 0.0404 0.0157 0.6550 0.087(3) Uiso 1 1 calc R . . H65B H 0.0870 0.1325 0.6244 0.087(3) Uiso 1 1 calc R . . H65C H 0.1187 0.0255 0.6713 0.087(3) Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mg 0.0392(5) 0.0246(4) 0.0218(4) 0.0024(3) 0.0090(3) 0.0030(4) I 0.04361(10) 0.04204(11) 0.04034(10) 0.01922(8) 0.01136(7) 0.00317(9) N1 0.0242(9) 0.0204(9) 0.0178(8) 0.0007(7) -0.0005(7) 0.0026(8) N2 0.0220(9) 0.0194(9) 0.0213(8) 0.0024(7) 0.0000(7) -0.0005(8) N3 0.0261(10) 0.0210(10) 0.0184(8) 0.0011(7) 0.0003(7) 0.0034(8) O73 0.0469(11) 0.0312(10) 0.0261(8) -0.0031(7) 0.0061(7) 0.0002(9) C11 0.0235(11) 0.0201(11) 0.0201(10) 0.0052(8) 0.0022(8) 0.0020(9) C12 0.0248(11) 0.0248(12) 0.0223(10) 0.0031(9) 0.0007(8) -0.0010(10) C13 0.0304(13) 0.0372(15) 0.0269(11) 0.0051(10) -0.0051(9) 0.0095(11) C14 0.0395(14) 0.0316(15) 0.0346(13) 0.0019(11) 0.0014(11) 0.0151(12) C15 0.0450(15) 0.0264(13) 0.0247(11) -0.0031(9) 0.0045(10) 0.0066(11) C16 0.0315(12) 0.0230(12) 0.0202(10) 0.0015(9) 0.0015(9) 0.0021(10) C21 0.0198(10) 0.0299(13) 0.0244(11) 0.0033(9) -0.0019(8) 0.0028(9) C22 0.0272(12) 0.0379(14) 0.0239(11) 0.0048(10) -0.0034(9) -0.0034(11) C23 0.0269(12) 0.0306(14) 0.0360(13) 0.0033(10) -0.0032(10) -0.0024(11) C24 0.0276(12) 0.0323(14) 0.0310(12) -0.0046(10) -0.0042(9) 0.0029(11) C25 0.0280(12) 0.0344(14) 0.0230(11) -0.0020(9) -0.0011(9) 0.0063(10) C26 0.0271(11) 0.0257(12) 0.0257(10) 0.0043(10) -0.0010(9) 0.0027(11) C31 0.0387(13) 0.0192(11) 0.0265(11) -0.0009(9) -0.0057(10) -0.0004(10) C32 0.0511(16) 0.0251(13) 0.0253(11) -0.0012(10) -0.0023(11) 0.0021(12) C33 0.069(2) 0.0304(15) 0.0264(13) -0.0032(11) -0.0122(13) 0.0009(14) C34 0.0590(19) 0.0304(15) 0.0432(15) -0.0016(12) -0.0284(14) -0.0018(14) C35 0.0375(14) 0.0237(13) 0.0498(15) 0.0030(11) -0.0131(12) -0.0019(12) C36 0.0400(14) 0.0243(13) 0.0318(12) 0.0016(10) -0.0065(11) -0.0022(11) C41 0.0274(12) 0.0201(11) 0.0200(10) 0.0021(8) -0.0017(8) 0.0012(9) C42 0.0280(12) 0.0221(11) 0.0249(11) 0.0018(9) -0.0014(9) 0.0000(10) C43 0.0323(13) 0.0294(14) 0.0312(12) 0.0054(10) -0.0028(10) 0.0067(10) C44 0.0437(15) 0.0317(15) 0.0279(12) 0.0095(10) -0.0059(10) 0.0045(12) C45 0.0403(14) 0.0340(14) 0.0209(11) 0.0042(10) 0.0030(10) 0.0012(12) C46 0.0292(12) 0.0199(11) 0.0240(11) 0.0003(9) 0.0017(9) 0.0009(10) C51 0.0222(11) 0.0299(13) 0.0256(11) 0.0043(9) -0.0027(9) 0.0031(10) C52 0.0276(12) 0.0321(13) 0.0334(12) 0.0008(11) 0.0021(9) 0.0031(11) C53 0.0308(13) 0.0465(16) 0.0349(13) -0.0031(12) 0.0041(10) 0.0068(13) C54 0.0283(13) 0.0563(19) 0.0332(13) 0.0057(13) 0.0049(10) 0.0015(13) C55 0.0255(12) 0.0462(17) 0.0375(13) 0.0121(12) -0.0008(10) -0.0021(12) C56 0.0285(12) 0.0308(14) 0.0330(12) 0.0051(10) -0.0008(10) 0.0015(11) C61 0.0337(13) 0.0220(12) 0.0206(10) 0.0045(9) 0.0061(9) 0.0023(10) C62 0.0361(13) 0.0252(12) 0.0256(11) 0.0015(9) 0.0071(10) -0.0003(11) C63 0.0319(13) 0.0308(14) 0.0322(12) 0.0075(10) 0.0042(10) -0.0015(11) C64 0.0333(14) 0.0343(14) 0.0369(13) 0.0048(11) 0.0102(11) 0.0063(12) C65 0.0462(15) 0.0272(13) 0.0276(11) 0.0018(10) 0.0114(10) 0.0060(12) C66 0.0391(14) 0.0289(12) 0.0231(11) 0.0017(10) 0.0030(10) 0.0026(11) C71 0.081(2) 0.055(2) 0.0382(16) -0.0035(14) 0.0216(16) 0.0089(19) C72 0.066(2) 0.0472(18) 0.0261(13) -0.0038(12) -0.0051(12) 0.0094(16) C74 0.064(2) 0.0419(18) 0.0483(16) -0.0083(14) 0.0192(15) -0.0156(16) C75 0.069(2) 0.0396(17) 0.0485(17) 0.0014(14) 0.0066(15) -0.0070(17) C231 0.0574(19) 0.0399(17) 0.0475(17) 0.0063(13) -0.0053(14) -0.0192(15) C251 0.0577(18) 0.0432(17) 0.0240(12) -0.0017(11) 0.0026(11) 0.0047(14) C331 0.093(3) 0.067(2) 0.0270(14) -0.0045(15) -0.0170(16) -0.002(2) C351 0.0391(16) 0.0420(18) 0.075(2) 0.0010(16) -0.0182(15) 0.0007(14) C531 0.0520(19) 0.056(2) 0.0528(18) -0.0110(15) 0.0193(15) 0.0098(16) C551 0.0394(15) 0.055(2) 0.0553(18) 0.0197(16) 0.0036(13) -0.0086(15) C631 0.0352(15) 0.0528(19) 0.0485(16) 0.0015(14) -0.0024(12) -0.0043(14) C651 0.0589(19) 0.0450(19) 0.0353(14) -0.0064(12) 0.0125(13) 0.0161(15) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O73 Mg N3 107.24(8) . . O73 Mg N1 123.70(9) . . N3 Mg N1 61.04(7) . . O73 Mg N2 122.56(7) . . N3 Mg N2 30.67(7) . . N1 Mg N2 30.66(6) . . O73 Mg I 108.36(6) . . N3 Mg I 143.56(7) . . N1 Mg I 103.83(6) . . N2 Mg I 125.04(5) . . N2 N1 C11 114.70(17) . . N2 N1 Mg 94.56(13) . . C11 N1 Mg 146.53(14) . . N1 N2 N3 108.66(17) . . N1 N2 Mg 54.78(10) . . N3 N2 Mg 54.55(10) . . N2 N3 C41 116.46(17) . . N2 N3 Mg 94.79(12) . . C41 N3 Mg 148.16(15) . . C74 O73 C72 115.1(2) . . C74 O73 Mg 120.14(16) . . C72 O73 Mg 122.35(18) . . C16 C11 C12 120.4(2) . . C16 C11 N1 122.28(19) . . C12 C11 N1 117.3(2) . . C13 C12 C11 119.2(2) . . C13 C12 C21 119.3(2) . . C11 C12 C21 121.5(2) . . C14 C13 C12 120.7(2) . . C15 C14 C13 120.0(2) . . C14 C15 C16 121.3(2) . . C15 C16 C11 118.3(2) . . C15 C16 C31 118.5(2) . . C11 C16 C31 123.0(2) . . C26 C21 C22 118.9(2) . . C26 C21 C12 120.3(2) . . C22 C21 C12 120.6(2) . . C23 C22 C21 121.4(2) . . C22 C23 C24 118.5(2) . . C22 C23 C231 120.8(2) . . C24 C23 C231 120.6(2) . . C25 C24 C23 121.7(2) . . C24 C25 C26 118.3(2) . . C24 C25 C251 120.2(2) . . C26 C25 C251 121.5(2) . . C21 C26 C25 121.3(2) . . C32 C31 C36 118.9(2) . . C32 C31 C16 120.8(2) . . C36 C31 C16 120.2(2) . . C33 C32 C31 121.3(3) . . C32 C33 C34 118.7(2) . . C32 C33 C331 121.0(3) . . C34 C33 C331 120.3(3) . . C33 C34 C35 121.8(2) . . C36 C35 C34 117.9(3) . . C36 C35 C351 121.5(3) . . C34 C35 C351 120.5(3) . . C35 C36 C31 121.3(2) . . N3 C41 C42 116.50(19) . . N3 C41 C46 124.2(2) . . C42 C41 C46 119.3(2) . . C43 C42 C41 119.6(2) . . C43 C42 C51 118.4(2) . . C41 C42 C51 121.9(2) . . C44 C43 C42 121.3(2) . . C43 C44 C45 119.1(2) . . C44 C45 C46 121.8(2) . . C45 C46 C41 118.7(2) . . C45 C46 C61 116.9(2) . . C41 C46 C61 124.4(2) . . C52 C51 C56 118.8(2) . . C52 C51 C42 119.0(2) . . C56 C51 C42 121.9(2) . . C51 C52 C53 121.3(3) . . C54 C53 C52 118.0(3) . . C54 C53 C531 122.0(2) . . C52 C53 C531 119.9(3) . . C55 C54 C53 122.4(2) . . C54 C55 C56 118.4(3) . . C54 C55 C551 121.0(2) . . C56 C55 C551 120.5(3) . . C55 C56 C51 121.0(3) . . C66 C61 C62 118.4(2) . . C66 C61 C46 120.2(2) . . C62 C61 C46 121.3(2) . . C63 C62 C61 121.4(2) . . C62 C63 C64 118.9(2) . . C62 C63 C631 120.8(2) . . C64 C63 C631 120.3(2) . . C65 C64 C63 121.2(2) . . C64 C65 C66 118.5(2) . . C64 C65 C651 120.8(2) . . C66 C65 C651 120.7(3) . . C61 C66 C65 121.6(2) . . O73 C72 C71 111.1(2) . . O73 C74 C75 114.4(2) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Mg O73 1.996(2) . Mg N3 2.0958(19) . Mg N1 2.101(2) . Mg N2 2.5638(19) . Mg I 2.6596(9) . N1 N2 1.312(2) . N1 C11 1.414(3) . N2 N3 1.312(3) . N3 C41 1.408(3) . O73 C74 1.459(3) . O73 C72 1.459(3) . C11 C16 1.411(3) . C11 C12 1.414(3) . C12 C13 1.399(3) . C12 C21 1.496(3) . C13 C14 1.389(4) . C14 C15 1.385(4) . C15 C16 1.407(3) . C16 C31 1.495(3) . C21 C26 1.395(3) . C21 C22 1.397(3) . C22 C23 1.391(4) . C23 C24 1.402(3) . C23 C231 1.510(4) . C24 C25 1.394(4) . C25 C26 1.402(3) . C25 C251 1.515(3) . C31 C32 1.388(3) . C31 C36 1.394(4) . C32 C33 1.383(4) . C33 C34 1.387(4) . C33 C331 1.517(4) . C34 C35 1.396(4) . C35 C36 1.392(3) . C35 C351 1.522(4) . C41 C42 1.416(3) . C41 C46 1.420(3) . C42 C43 1.392(3) . C42 C51 1.501(3) . C43 C44 1.382(4) . C44 C45 1.393(4) . C45 C46 1.394(3) . C46 C61 1.502(3) . C51 C52 1.390(4) . C51 C56 1.403(3) . C52 C53 1.407(3) . C53 C54 1.390(4) . C53 C531 1.518(4) . C54 C55 1.385(4) . C55 C56 1.402(3) . C55 C551 1.515(4) . C61 C66 1.394(3) . C61 C62 1.398(3) . C62 C63 1.389(3) . C63 C64 1.397(4) . C63 C631 1.523(4) . C64 C65 1.394(4) . C65 C66 1.396(4) . C65 C651 1.510(3) . C71 C72 1.500(4) . C74 C75 1.480(4) . 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O73 Mg N1 N2 98.25(14) . . . . N3 Mg N1 N2 6.07(12) . . . . I Mg N1 N2 -138.10(12) . . . . O73 Mg N1 C11 -110.0(3) . . . . N3 Mg N1 C11 157.8(3) . . . . N2 Mg N1 C11 151.7(3) . . . . I Mg N1 C11 13.6(3) . . . . C11 N1 N2 N3 -172.27(18) . . . . Mg N1 N2 N3 -8.97(18) . . . . C11 N1 N2 Mg -163.3(2) . . . . O73 Mg N2 N1 -102.34(15) . . . . N3 Mg N2 N1 -169.6(2) . . . . I Mg N2 N1 52.38(14) . . . . O73 Mg N2 N3 67.21(15) . . . . N1 Mg N2 N3 169.6(2) . . . . I Mg N2 N3 -138.07(13) . . . . N1 N2 N3 C41 -177.35(18) . . . . Mg N2 N3 C41 173.7(2) . . . . N1 N2 N3 Mg 8.99(18) . . . . O73 Mg N3 N2 -125.55(13) . . . . N1 Mg N3 N2 -6.06(12) . . . . I Mg N3 N2 67.10(17) . . . . O73 Mg N3 C41 65.3(3) . . . . N1 Mg N3 C41 -175.3(3) . . . . N2 Mg N3 C41 -169.2(4) . . . . I Mg N3 C41 -102.1(3) . . . . N3 Mg O73 C74 12.4(2) . . . . N1 Mg O73 C74 -53.9(2) . . . . N2 Mg O73 C74 -17.1(2) . . . . I Mg O73 C74 -175.5(2) . . . . N3 Mg O73 C72 173.98(19) . . . . N1 Mg O73 C72 107.7(2) . . . . N2 Mg O73 C72 144.49(19) . . . . I Mg O73 C72 -13.9(2) . . . . N2 N1 C11 C16 37.8(3) . . . . Mg N1 C11 C16 -110.9(3) . . . . N2 N1 C11 C12 -145.3(2) . . . . Mg N1 C11 C12 66.0(3) . . . . C16 C11 C12 C13 -2.7(3) . . . . N1 C11 C12 C13 -179.7(2) . . . . C16 C11 C12 C21 179.7(2) . . . . N1 C11 C12 C21 2.7(3) . . . . C11 C12 C13 C14 -1.9(4) . . . . C21 C12 C13 C14 175.7(2) . . . . C12 C13 C14 C15 3.8(4) . . . . C13 C14 C15 C16 -1.0(4) . . . . C14 C15 C16 C11 -3.6(4) . . . . C14 C15 C16 C31 171.5(2) . . . . C12 C11 C16 C15 5.4(3) . . . . N1 C11 C16 C15 -177.8(2) . . . . C12 C11 C16 C31 -169.5(2) . . . . N1 C11 C16 C31 7.4(3) . . . . C13 C12 C21 C26 58.3(3) . . . . C11 C12 C21 C26 -124.1(2) . . . . C13 C12 C21 C22 -116.7(3) . . . . C11 C12 C21 C22 60.9(3) . . . . C26 C21 C22 C23 -2.0(3) . . . . C12 C21 C22 C23 173.0(2) . . . . C21 C22 C23 C24 1.6(4) . . . . C21 C22 C23 C231 -175.6(2) . . . . C22 C23 C24 C25 -0.2(4) . . . . C231 C23 C24 C25 177.0(2) . . . . C23 C24 C25 C26 -0.7(4) . . . . C23 C24 C25 C251 -178.2(2) . . . . C22 C21 C26 C25 1.1(3) . . . . C12 C21 C26 C25 -174.0(2) . . . . C24 C25 C26 C21 0.2(3) . . . . C251 C25 C26 C21 177.7(2) . . . . C15 C16 C31 C32 58.8(3) . . . . C11 C16 C31 C32 -126.4(3) . . . . C15 C16 C31 C36 -118.7(3) . . . . C11 C16 C31 C36 56.1(3) . . . . C36 C31 C32 C33 -0.6(4) . . . . C16 C31 C32 C33 -178.1(2) . . . . C31 C32 C33 C34 0.9(4) . . . . C31 C32 C33 C331 -179.1(3) . . . . C32 C33 C34 C35 -0.5(4) . . . . C331 C33 C34 C35 179.5(3) . . . . C33 C34 C35 C36 -0.2(4) . . . . C33 C34 C35 C351 179.9(3) . . . . C34 C35 C36 C31 0.5(4) . . . . C351 C35 C36 C31 -179.6(3) . . . . C32 C31 C36 C35 -0.1(4) . . . . C16 C31 C36 C35 177.4(2) . . . . N2 N3 C41 C42 -155.1(2) . . . . Mg N3 C41 C42 12.8(4) . . . . N2 N3 C41 C46 27.0(3) . . . . Mg N3 C41 C46 -165.1(2) . . . . N3 C41 C42 C43 -179.9(2) . . . . C46 C41 C42 C43 -1.9(3) . . . . N3 C41 C42 C51 -0.5(3) . . . . C46 C41 C42 C51 177.5(2) . . . . C41 C42 C43 C44 -1.2(4) . . . . C51 C42 C43 C44 179.4(2) . . . . C42 C43 C44 C45 2.0(4) . . . . C43 C44 C45 C46 0.2(4) . . . . C44 C45 C46 C41 -3.3(4) . . . . C44 C45 C46 C61 174.3(2) . . . . N3 C41 C46 C45 -178.1(2) . . . . C42 C41 C46 C45 4.1(3) . . . . N3 C41 C46 C61 4.5(4) . . . . C42 C41 C46 C61 -173.3(2) . . . . C43 C42 C51 C52 55.8(3) . . . . C41 C42 C51 C52 -123.6(3) . . . . C43 C42 C51 C56 -118.1(3) . . . . C41 C42 C51 C56 62.5(3) . . . . C56 C51 C52 C53 -0.3(4) . . . . C42 C51 C52 C53 -174.4(2) . . . . C51 C52 C53 C54 1.8(4) . . . . C51 C52 C53 C531 -179.6(2) . . . . C52 C53 C54 C55 -1.0(4) . . . . C531 C53 C54 C55 -179.7(3) . . . . C53 C54 C55 C56 -1.1(4) . . . . C53 C54 C55 C551 175.3(3) . . . . C54 C55 C56 C51 2.6(4) . . . . C551 C55 C56 C51 -173.8(2) . . . . C52 C51 C56 C55 -1.9(4) . . . . C42 C51 C56 C55 172.0(2) . . . . C45 C46 C61 C66 59.6(3) . . . . C41 C46 C61 C66 -123.0(3) . . . . C45 C46 C61 C62 -115.5(3) . . . . C41 C46 C61 C62 62.0(3) . . . . C66 C61 C62 C63 -0.4(3) . . . . C46 C61 C62 C63 174.7(2) . . . . C61 C62 C63 C64 0.8(4) . . . . C61 C62 C63 C631 -178.1(2) . . . . C62 C63 C64 C65 -0.4(4) . . . . C631 C63 C64 C65 178.5(2) . . . . C63 C64 C65 C66 -0.3(4) . . . . C63 C64 C65 C651 179.1(3) . . . . C62 C61 C66 C65 -0.3(4) . . . . C46 C61 C66 C65 -175.4(2) . . . . C64 C65 C66 C61 0.6(4) . . . . C651 C65 C66 C61 -178.7(2) . . . . C74 O73 C72 C71 -105.4(3) . . . . Mg O73 C72 C71 92.2(3) . . . . C72 O73 C74 C75 60.7(4) . . . . Mg O73 C74 C75 -136.5(2) . . . . loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 3 0 0 18956.82 18267.51 184.70 o 4 0 0 11608.99 11968.79 191.38 o 5 0 0 85234.09 80108.69 496.24 o 6 0 0 207.86 50.07 37.83 o 7 0 0 15975.20 15176.57 272.60 o 8 0 0 10639.29 10238.62 250.35 o 9 0 0 5590.50 5013.61 205.84 o 10 0 0 6881.88 6038.36 238.11 o 11 0 0 9735.25 9921.51 308.20 o 12 0 0 4928.36 4466.18 201.39 o 13 0 0 19010.66 18316.47 435.05 o 14 0 0 5971.07 6468.96 288.18 o 15 0 0 213.49 129.07 77.89 o 16 0 0 5979.85 3652.84 333.80 o 17 0 0 6661.91 4370.50 347.15 o 18 0 0 297.60 301.53 92.35 o 19 0 0 4314.72 3037.54 224.76 o 20 0 0 718.07 521.83 72.32 o 21 0 0 633.94 521.83 75.66 o 22 0 0 213.50 164.67 74.55 o 23 0 0 1547.58 1359.66 90.12 o 24 0 0 56.39 83.45 81.22 o 25 0 0 301.15 315.99 87.90 o 1 1 0 2471.41 2571.34 74.55 o 2 1 0 1110.32 1308.48 58.97 o 3 1 0 164.74 204.73 32.27 o 4 1 0 4232.36 4244.77 160.22 o 5 1 0 30616.14 29615.45 333.80 o 6 1 0 561.18 591.93 38.94 o 7 1 0 1467.63 1627.81 74.55 o 8 1 0 13355.88 13335.13 283.73 o 9 1 0 2466.72 2638.10 134.63 o 10 1 0 5286.33 5625.57 221.42 o 11 1 0 2116.94 1882.61 86.79 o 12 1 0 500.35 586.37 55.63 o 13 1 0 72.10 82.34 56.75 o 14 1 0 3.09 22.25 57.86 o 15 1 0 279.74 310.43 66.76 o 16 1 0 10.26 10.01 65.65 o 17 1 0 1.15 -1.11 68.98 o 18 1 0 19.19 46.73 72.32 o 19 1 0 565.26 516.27 55.63 o 20 1 0 99.72 56.75 53.41 o 21 1 0 132.33 160.22 57.86 o 22 1 0 124.45 119.05 61.20 o 23 1 0 20.83 54.52 63.42 o 24 1 0 3.81 76.77 66.76 o 25 1 0 74.58 109.04 72.32 o 0 2 0 6882.55 7729.59 179.14 o 1 2 0 2504.10 2663.69 125.73 o 2 2 0 3036.86 3138.79 153.55 o 3 2 0 204.67 357.16 42.28 o 4 2 0 28357.10 30067.19 341.58 o 5 2 0 3.44 -4.45 36.72 o 6 2 0 11298.78 10843.90 248.12 o 7 2 0 20382.55 20581.83 348.26 o 8 2 0 1790.89 1922.66 106.81 o 9 2 0 26918.17 26594.60 439.50 o 10 2 0 3429.93 3057.57 149.10 o 11 2 0 2006.59 2081.77 109.04 o 12 2 0 695.53 647.56 63.42 o 13 2 0 4445.63 4349.35 213.63 o 14 2 0 12.58 -27.82 70.10 o 15 2 0 143.38 123.50 77.89 o 16 2 0 3782.95 3868.69 164.67 o 17 2 0 1750.09 1713.48 103.48 o 18 2 0 1299.80 1261.75 95.69 o 19 2 0 304.87 356.05 63.42 o 20 2 0 154.98 192.49 64.53 o 21 2 0 154.71 190.26 65.65 o 22 2 0 1019.71 1124.89 77.89 o 23 2 0 239.25 320.44 72.32 o 24 2 0 41.21 35.60 74.55 o 25 2 0 402.01 447.29 81.22 o 1 3 0 1413.86 1263.97 62.31 o 2 3 0 2542.31 2046.17 117.94 o 3 3 0 3135.22 3053.12 152.43 o 4 3 0 6066.29 6181.89 200.28 o 5 3 0 22072.73 22942.88 361.61 o 6 3 0 194.73 299.30 48.96 o 7 3 0 4592.33 4478.42 210.29 o 8 3 0 3139.89 2704.86 130.18 o 9 3 0 8011.70 7890.92 290.40 o 10 3 0 26.09 54.52 56.75 o 11 3 0 6221.00 5803.59 275.94 o 12 3 0 3754.34 3962.15 184.70 o 13 3 0 29.95 25.59 71.21 o 14 3 0 12791.50 13025.81 440.61 o 15 3 0 3635.92 3477.04 155.77 o 16 3 0 762.50 895.68 92.35 o 17 3 0 7.16 -22.25 85.67 o 18 3 0 2964.26 2919.60 137.97 o 19 3 0 16.41 40.06 64.53 o 20 3 0 282.20 334.91 70.10 o 21 3 0 766.02 854.52 77.89 o 22 3 0 2419.09 2410.00 142.42 o 23 3 0 57.25 41.17 79.00 o 24 3 0 465.54 566.34 86.79 o 0 4 0 20.08 109.04 44.51 o 1 4 0 83.02 92.35 44.51 o 2 4 0 56.25 140.19 46.73 o 3 4 0 151.24 169.12 50.07 o 4 4 0 347.52 499.58 55.63 o 5 4 0 172.71 164.67 53.41 o 6 4 0 1046.72 1377.46 61.20 o 7 4 0 255.66 294.85 57.86 o 8 4 0 488.84 576.35 62.31 o 9 4 0 3136.49 3020.85 146.87 o 10 4 0 35.85 77.89 66.76 o 11 4 0 15.98 41.17 67.87 o 12 4 0 67.95 101.25 71.21 o 13 4 0 15.14 40.06 76.77 o 14 4 0 11.32 16.69 82.34 o 15 4 0 358.18 372.74 84.56 o 16 4 0 513.92 408.34 89.01 o 17 4 0 0.18 -44.51 91.24 o 18 4 0 124.58 102.36 66.76 o 19 4 0 2.61 57.86 68.98 o 20 4 0 52.54 112.38 71.21 o 21 4 0 349.45 277.05 76.77 o 22 4 0 84.25 144.64 80.11 o 23 4 0 3.32 28.93 85.67 o 24 4 0 14.29 -23.37 85.67 o 1 5 0 16624.19 17063.63 376.08 o 2 5 0 17636.37 18900.61 389.43 o 3 5 0 196.38 182.47 63.42 o 4 5 0 21470.07 21657.76 437.27 o 5 5 0 6606.78 6849.48 278.16 o 6 5 0 604.13 704.31 65.65 o 7 5 0 3080.83 3123.21 150.21 o 8 5 0 3994.71 4213.61 192.49 o 9 5 0 1357.11 1350.76 77.89 o 10 5 0 779.88 824.47 77.89 o 11 5 0 3019.31 3147.69 147.98 o 12 5 0 5259.35 5002.48 238.11 o 13 5 0 22.40 50.07 84.56 o 14 5 0 5145.42 5055.89 258.14 o 15 5 0 3998.72 3906.52 161.33 o 16 5 0 121.34 153.55 65.65 o 17 5 0 2136.65 2119.60 81.22 o 18 5 0 1137.41 1169.40 79.00 o 19 5 0 34.47 86.79 72.32 o 20 5 0 947.09 881.22 82.34 o 21 5 0 779.41 689.84 86.79 o 22 5 0 767.81 961.33 90.12 o 23 5 0 9.94 50.07 85.67 o 0 6 0 3930.68 3577.18 215.85 o 1 6 0 529.06 509.59 71.21 o 2 6 0 949.77 950.20 75.66 o 3 6 0 2532.96 2443.38 122.39 o 4 6 0 1164.64 1209.45 76.77 o 5 6 0 56.51 83.45 68.98 o 6 6 0 3345.29 3356.87 153.55 o 7 6 0 3979.93 4205.82 203.62 o 8 6 0 211.95 205.84 74.55 o 9 6 0 2787.02 2929.61 156.88 o 10 6 0 1982.17 2138.52 96.80 o 11 6 0 111.97 132.41 85.67 o 12 6 0 1653.95 1727.95 101.25 o 13 6 0 418.62 445.06 93.46 o 14 6 0 7.65 -26.70 86.79 o 15 6 0 11.56 38.94 63.42 o 16 6 0 69.77 80.11 67.87 o 17 6 0 1038.11 1034.77 76.77 o 18 6 0 42.20 15.58 71.21 o 19 6 0 815.82 771.07 83.45 o 20 6 0 394.48 467.31 83.45 o 21 6 0 156.97 144.64 83.45 o 22 6 0 323.30 366.06 89.01 o 1 7 0 1162.73 1128.23 83.45 o 2 7 0 387.93 407.23 76.77 o 3 7 0 155.08 147.98 81.22 o 4 7 0 2326.88 2327.67 122.39 o 5 7 0 4061.46 4273.69 206.95 o 6 7 0 22.28 30.04 97.91 o 7 7 0 511.04 521.83 94.58 o 8 7 0 552.75 605.28 92.35 o 9 7 0 495.17 491.79 93.46 o 10 7 0 879.15 881.22 95.69 o 11 7 0 509.04 539.64 94.58 o 12 7 0 5.88 36.72 92.35 o 13 7 0 138.96 84.56 65.65 o 14 7 0 24.49 50.07 65.65 o 15 7 0 28.64 23.37 67.87 o 16 7 0 4.27 17.80 70.10 o 17 7 0 11.99 -20.03 73.44 o 18 7 0 382.51 361.61 80.11 o 19 7 0 38.82 66.76 79.00 o 20 7 0 141.16 126.84 85.67 o 21 7 0 716.57 649.79 94.58 o 0 8 0 9823.66 8975.76 421.69 o 1 8 0 7460.96 7408.03 376.08 o 2 8 0 202.96 192.49 90.12 o 3 8 0 3695.84 3694.00 165.79 o 4 8 0 1016.07 949.09 93.46 o 5 8 0 1.40 21.14 85.67 o 6 8 0 1248.54 1301.80 97.91 o 7 8 0 4012.92 4081.21 199.16 o 8 8 0 630.95 589.71 97.91 o 9 8 0 1784.63 1889.28 80.11 o 10 8 0 4335.91 4309.30 219.19 o 11 8 0 314.60 368.29 70.10 o 12 8 0 2561.15 2632.53 107.93 o 13 8 0 2724.89 2595.82 180.25 o 14 8 0 554.04 615.30 76.77 o 15 8 0 491.64 498.47 77.89 o 16 8 0 917.17 867.87 83.45 o 17 8 0 73.80 64.53 77.89 o 18 8 0 8.95 66.76 82.34 o 19 8 0 278.42 290.40 83.45 o 1 9 0 445.40 441.72 89.01 o 2 9 0 1221.54 1263.97 72.32 o 3 9 0 552.72 530.73 67.87 o 4 9 0 470.23 450.62 66.76 o 5 9 0 203.19 160.22 66.76 o 6 9 0 0.23 12.24 66.76 o 7 9 0 822.75 666.48 71.21 o 8 9 0 30.05 -46.73 70.10 o 9 9 0 86.81 70.10 70.10 o 10 9 0 24.43 23.37 68.98 o 11 9 0 0.49 -31.15 70.10 o 12 9 0 5.81 63.42 71.21 o 13 9 0 555.96 560.78 79.00 o 14 9 0 0.34 -37.83 74.55 o 15 9 0 4.79 55.63 79.00 o 16 9 0 160.73 150.21 81.22 o 17 9 0 4.09 60.08 84.56 o 0 10 0 308.19 322.67 70.10 o 1 10 0 8.22 24.48 68.98 o 2 10 0 1.83 -68.98 68.98 o 3 10 0 702.25 727.67 74.55 o 4 10 0 698.99 712.10 75.66 o 5 10 0 868.36 793.32 76.77 o 6 10 0 433.23 490.68 74.55 o 7 10 0 19.34 -38.94 70.10 o 8 10 0 83.41 77.89 73.44 o 9 10 0 692.60 716.55 79.00 o 10 10 0 345.56 348.26 75.66 o 11 10 0 32.60 41.17 75.66 o 12 10 0 63.80 112.38 76.77 o 13 10 0 395.14 380.53 83.45 o 14 10 0 159.66 235.88 86.79 o 1 11 0 21.01 4.45 73.44 o 2 11 0 87.13 163.56 73.44 o 3 11 0 286.32 298.19 76.77 o 4 11 0 185.31 263.70 76.77 o 5 11 0 673.33 599.72 81.22 o 6 11 0 87.70 46.73 75.66 o 7 11 0 280.27 216.97 77.89 o 8 11 0 231.40 310.43 79.00 o 9 11 0 26.98 51.18 80.11 o 10 11 0 2.81 -22.25 81.22 o 11 11 0 302.99 393.88 84.56 o 0 12 0 373.07 294.85 81.22 o 1 12 0 0.22 14.46 80.11 o 2 12 0 29.44 2.23 80.11 o 3 12 0 1.65 16.69 79.00 o 4 12 0 0.59 -25.59 80.11 o -25 1 1 173.02 137.97 89.01 o -24 1 1 952.09 867.87 93.46 o -23 1 1 1134.70 982.47 89.01 o -22 1 1 777.41 665.37 77.89 o -21 1 1 861.33 712.10 67.87 o -20 1 1 748.32 687.62 58.97 o -19 1 1 83.23 41.17 54.52 o -18 1 1 4192.60 4214.72 206.95 o -17 1 1 3636.98 3730.72 166.90 o -16 1 1 92.77 201.39 75.66 o -15 1 1 5125.46 5480.92 278.16 o -14 1 1 5362.19 5653.38 269.26 o -13 1 1 638.72 595.27 64.53 o -12 1 1 8002.27 7344.61 288.18 o -11 1 1 3303.58 3172.17 156.88 o -10 1 1 7280.78 6997.47 254.80 o -9 1 1 1045.14 1029.20 61.20 o -8 1 1 9003.83 9118.18 243.67 o -7 1 1 4521.50 4122.37 170.24 o -6 1 1 6.92 17.80 34.49 o -5 1 1 57516.94 54976.12 435.05 o -4 1 1 6455.94 6315.41 171.35 o -3 1 1 6381.43 6888.43 150.21 o -2 1 1 189.32 189.15 22.25 o -1 1 1 14536.16 15785.19 154.66 o 0 1 1 6876.04 7409.05 204.17 o 1 1 1 48627.64 48990.05 259.25 o 2 1 1 19769.85 19286.70 188.04 o 3 1 1 2357.11 2085.11 104.59 o 4 1 1 25224.87 24670.82 263.70 o 5 1 1 62169.34 56547.18 415.02 o 6 1 1 710.08 660.92 34.49 o 7 1 1 359.42 488.45 35.60 o 8 1 1 34109.78 32845.48 379.41 o 9 1 1 5291.85 4752.13 184.70 o 10 1 1 5655.27 5507.63 201.39 o 11 1 1 2626.24 2491.23 119.05 o 12 1 1 6964.42 6812.77 236.99 o 13 1 1 672.73 648.68 58.97 o 14 1 1 2371.15 2205.28 85.67 o 15 1 1 1307.39 1201.66 80.11 o 16 1 1 457.61 403.89 70.10 o 17 1 1 707.25 580.80 74.55 o 18 1 1 6832.70 6708.18 331.57 o 19 1 1 556.29 593.04 55.63 o 20 1 1 793.76 724.34 60.08 o 21 1 1 1125.27 979.13 65.65 o 22 1 1 377.85 372.74 62.31 o 23 1 1 108.72 110.15 63.42 o 24 1 1 498.16 536.30 72.32 o 25 1 1 213.92 243.67 72.32 o -25 2 1 101.33 214.74 87.90 o -24 2 1 6.27 2.23 83.45 o -23 2 1 470.98 586.37 84.56 o -22 2 1 504.24 571.90 80.11 o -21 2 1 362.85 370.51 74.55 o -20 2 1 185.77 223.64 68.98 o -19 2 1 1372.74 1478.71 76.77 o -18 2 1 986.13 1011.40 96.80 o -17 2 1 3621.11 3791.92 170.24 o -16 2 1 7.50 62.31 84.56 o -15 2 1 2167.90 2431.14 125.73 o -14 2 1 91.67 95.69 73.44 o -13 2 1 7072.09 6929.59 319.33 o -12 2 1 3405.76 3661.74 189.15 o -11 2 1 933.24 1173.85 66.76 o -10 2 1 15577.09 14829.42 367.18 o -9 2 1 12775.56 12837.77 330.46 o -8 2 1 272.41 230.32 51.18 o -7 2 1 6071.56 5934.88 212.52 o -6 2 1 38038.26 38407.62 439.50 o -5 2 1 666.41 637.55 41.17 o -4 2 1 15061.48 16526.21 263.70 o -3 2 1 11465.38 12394.94 228.09 o -2 2 1 38547.78 42685.77 372.74 o -1 2 1 425.62 605.28 44.51 o 0 2 1 12025.03 12928.66 326.56 o 1 2 1 8855.76 9575.48 195.83 o 2 2 1 10067.69 11324.57 203.62 o 3 2 1 6608.61 6945.17 178.02 o 4 2 1 10923.79 11369.07 220.31 o 5 2 1 17172.77 16905.63 273.71 o 6 2 1 9963.53 9463.10 223.64 o 7 2 1 4590.56 4220.29 181.36 o 8 2 1 1957.61 1776.90 70.10 o 9 2 1 695.70 504.03 52.29 o 10 2 1 19393.71 17784.62 371.63 o 11 2 1 10.49 17.80 53.41 o 12 2 1 167.16 175.80 55.63 o 13 2 1 7460.29 7056.44 293.74 o 14 2 1 649.10 541.86 71.21 o 15 2 1 3353.17 3337.96 144.64 o 16 2 1 750.29 718.77 81.22 o 17 2 1 380.38 401.67 81.22 o 18 2 1 6.66 11.13 79.00 o 19 2 1 577.42 637.55 60.08 o 20 2 1 403.77 504.03 61.20 o 21 2 1 133.97 143.53 60.08 o 22 2 1 37.85 53.41 63.42 o 23 2 1 484.02 557.44 70.10 o 24 2 1 4.40 11.13 68.98 o 25 2 1 170.02 145.76 75.66 o -24 3 1 9.56 40.06 87.90 o -23 3 1 0.31 2.23 83.45 o -22 3 1 296.90 307.09 82.34 o -21 3 1 1486.74 1539.91 86.79 o -20 3 1 58.76 60.08 70.10 o -19 3 1 162.42 193.60 66.76 o -18 3 1 86.94 110.15 65.65 o -17 3 1 584.66 507.37 91.24 o -16 3 1 364.14 392.77 86.79 o -15 3 1 45.83 56.75 84.56 o -14 3 1 4415.19 4219.17 210.29 o -13 3 1 132.83 229.21 73.44 o -12 3 1 476.29 446.17 70.10 o -11 3 1 333.65 288.18 64.53 o -10 3 1 1776.71 1806.95 81.22 o -9 3 1 3139.51 2986.36 132.41 o -8 3 1 12265.50 13109.26 331.57 o -7 3 1 2080.91 2126.28 102.36 o -6 3 1 2050.92 2557.99 122.39 o -5 3 1 8633.63 8979.10 252.57 o -4 3 1 4284.07 4442.82 182.47 o -3 3 1 12.56 -1.11 37.83 o -2 3 1 6316.03 7017.49 199.16 o -1 3 1 3396.71 3561.60 158.00 o 0 3 1 5689.54 6245.08 344.92 o 1 3 1 13932.09 14326.50 254.80 o 2 3 1 67.61 53.41 37.83 o 3 3 1 58.84 27.82 37.83 o 4 3 1 1501.65 1428.64 77.89 o 5 3 1 7225.75 7266.73 220.31 o 6 3 1 4241.76 4003.32 191.38 o 7 3 1 1131.39 1340.75 82.34 o 8 3 1 258.36 498.47 54.52 o 9 3 1 6938.77 6947.40 265.92 o 10 3 1 3542.48 3727.38 166.90 o 11 3 1 2957.62 2804.99 162.45 o 12 3 1 2764.57 2700.41 125.73 o 13 3 1 109.41 107.93 70.10 o 14 3 1 1959.00 1949.37 91.24 o 15 3 1 172.68 153.55 82.34 o 16 3 1 1476.62 1296.24 92.35 o 17 3 1 3795.25 3756.31 165.79 o 18 3 1 534.53 491.79 62.31 o 19 3 1 68.12 30.04 61.20 o 20 3 1 744.99 781.08 73.44 o 21 3 1 147.56 161.33 67.87 o 22 3 1 32.85 62.31 72.32 o 23 3 1 50.99 60.08 73.44 o 24 3 1 10.92 28.93 76.77 o -24 4 1 417.40 425.03 92.35 o -23 4 1 108.37 76.77 83.45 o -22 4 1 579.16 669.82 85.67 o -21 4 1 36.91 122.39 77.89 o -20 4 1 93.48 129.07 74.55 o -19 4 1 1028.20 1228.37 77.89 o -18 4 1 132.18 76.77 66.76 o -17 4 1 1927.96 2171.90 111.27 o -16 4 1 3143.71 3438.09 162.45 o -15 4 1 2080.51 2124.05 103.48 o -14 4 1 44.03 36.72 83.45 o -13 4 1 2319.17 2452.28 135.74 o -12 4 1 2538.47 2578.01 125.73 o -11 4 1 266.57 374.96 71.21 o -10 4 1 11889.86 12058.92 379.41 o -9 4 1 9971.62 9783.54 342.70 o -8 4 1 386.62 350.49 58.97 o -7 4 1 1470.01 1151.59 63.42 o -6 4 1 3774.78 2927.39 160.22 o -5 4 1 2053.66 2408.89 119.05 o -4 4 1 22275.57 24530.63 408.34 o -3 4 1 26857.84 29149.25 438.38 o -2 4 1 1134.69 974.68 60.08 o -1 4 1 9044.52 9792.45 262.59 o 0 4 1 18742.55 19161.15 563.56 o 1 4 1 241.18 343.81 50.07 o 2 4 1 2042.25 2155.21 105.70 o 3 4 1 2507.13 2186.36 107.93 o 4 4 1 17009.77 17308.41 349.37 o 5 4 1 3.43 7.79 51.18 o 6 4 1 8550.23 9014.70 281.50 o 7 4 1 14545.70 14859.46 350.49 o 8 4 1 2.51 23.37 58.97 o 9 4 1 14671.75 14149.59 386.09 o 10 4 1 6154.82 5839.20 275.94 o 11 4 1 2672.90 3024.19 160.22 o 12 4 1 1252.92 1149.37 79.00 o 13 4 1 3259.05 3142.13 149.10 o 14 4 1 3959.82 3933.22 190.26 o 15 4 1 70.60 113.49 83.45 o 16 4 1 4137.04 4428.35 224.76 o 17 4 1 3194.48 3498.18 172.46 o 18 4 1 50.29 -1.11 64.53 o 19 4 1 2442.85 2243.11 105.70 o 20 4 1 421.26 463.98 74.55 o 21 4 1 96.37 62.31 74.55 o 22 4 1 1641.49 1816.96 91.24 o 23 4 1 2295.25 2384.41 139.08 o 24 4 1 104.78 169.12 86.79 o -23 5 1 19.87 26.70 87.90 o -22 5 1 81.02 77.89 85.67 o -21 5 1 229.82 259.25 83.45 o -20 5 1 1297.69 1260.63 87.90 o -19 5 1 110.44 131.29 73.44 o -18 5 1 385.16 473.99 74.55 o -17 5 1 922.21 884.56 73.44 o -16 5 1 361.08 390.54 65.65 o -15 5 1 552.44 565.23 93.46 o -14 5 1 84.79 82.34 89.01 o -13 5 1 77.06 130.18 83.45 o -12 5 1 678.65 755.49 89.01 o -11 5 1 125.02 96.80 77.89 o -10 5 1 423.69 479.55 76.77 o -9 5 1 552.94 616.41 74.55 o -8 5 1 56.05 76.77 64.53 o -7 5 1 175.60 211.40 62.31 o -6 5 1 51.04 71.21 60.08 o -5 5 1 1320.85 1346.31 71.21 o -4 5 1 5339.55 5819.17 267.04 o -3 5 1 107.99 89.01 63.42 o -2 5 1 8538.45 10384.38 311.54 o -1 5 1 15.91 -36.72 57.86 o 0 5 1 2481.05 2899.02 237.55 o 1 5 1 9361.23 9627.77 291.51 o 2 5 1 1494.13 1396.38 77.89 o 3 5 1 893.85 911.26 63.42 o 4 5 1 900.20 792.21 65.65 o 5 5 1 4421.90 4748.80 236.99 o 6 5 1 465.35 538.52 63.42 o 7 5 1 1393.09 1434.21 72.32 o 8 5 1 823.06 782.19 70.10 o 9 5 1 184.88 156.88 68.98 o 10 5 1 0.16 1.11 67.87 o 11 5 1 698.20 735.46 80.11 o 12 5 1 1736.10 1821.41 94.58 o 13 5 1 279.32 264.81 85.67 o 14 5 1 537.96 539.64 90.12 o 15 5 1 545.39 629.76 95.69 o 16 5 1 429.45 510.71 64.53 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1 28 33.39 25.59 68.98 o -4 1 28 13.27 99.03 67.87 o -3 1 28 26.61 45.62 67.87 o -2 1 28 7.51 24.48 66.76 o -1 1 28 16.57 26.70 67.87 o 0 1 28 213.61 231.23 48.34 o 1 1 28 159.88 170.24 66.76 o 2 1 28 34.84 86.79 64.53 o 3 1 28 264.88 262.59 67.87 o 4 1 28 562.79 608.62 72.32 o 5 1 28 21.90 25.59 67.87 o 6 1 28 445.17 373.85 70.10 o 7 1 28 130.79 156.88 67.87 o 8 1 28 2.22 50.07 68.98 o -8 2 28 31.59 37.83 72.32 o -7 2 28 4.13 -12.24 72.32 o -6 2 28 208.36 274.82 72.32 o -5 2 28 396.76 387.20 73.44 o -4 2 28 87.05 58.97 67.87 o -3 2 28 194.31 210.29 68.98 o -2 2 28 131.24 147.98 68.98 o -1 2 28 806.83 764.39 74.55 o 0 2 28 239.27 288.53 49.49 o 1 2 28 560.54 485.12 70.10 o 2 2 28 6.11 -33.38 65.65 o 3 2 28 19.07 45.62 65.65 o 4 2 28 489.81 535.19 70.10 o 5 2 28 74.78 104.59 68.98 o 6 2 28 19.65 13.35 67.87 o 7 2 28 57.33 51.18 68.98 o -6 3 28 381.55 417.24 76.77 o -5 3 28 134.79 119.05 74.55 o -4 3 28 864.69 872.32 79.00 o -3 3 28 399.70 342.70 73.44 o -2 3 28 1.14 -23.37 68.98 o -1 3 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7.30 -24.48 68.98 o 0 3 29 27.47 10.23 51.07 o