#------------------------------------------------------------------------------ #$Date: 2019-12-11 12:32:21 +0200 (Wed, 11 Dec 2019) $ #$Revision: 244995 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/65/1556511.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_1556511 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 'C90 H104 I4 Mg3 N6' _chemical_formula_weight 1850.32 _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 20.4142(4) _cell_length_b 22.2202(4) _cell_length_c 39.3523(7) _cell_measurement_reflns_used 4447 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 18.8 _cell_measurement_theta_min 2.2 _cell_volume 17850.5(6) _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 'Bruker Smart Apex 2' _diffrn_measurement_method '\w 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 0.2537 _diffrn_reflns_av_sigmaI/netI 0.3059 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 51 _diffrn_reflns_limit_l_min -51 _diffrn_reflns_number 188607 _diffrn_reflns_theta_full 27.91 _diffrn_reflns_theta_max 27.91 _diffrn_reflns_theta_min 1.70 _exptl_absorpt_coefficient_mu 1.462 _exptl_absorpt_correction_T_max 0.517 _exptl_absorpt_correction_T_min 0.426 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 1.377 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 7472 _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.550 _refine_diff_density_min -0.635 _refine_diff_density_rms 0.093 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.653 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 952 _refine_ls_number_reflns 21302 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.653 _refine_ls_R_factor_all 0.2154 _refine_ls_R_factor_gt 0.0411 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0470 _refine_ls_wR_factor_ref 0.0665 _reflns_number_gt 6128 _reflns_number_total 21302 _reflns_threshold_expression >2sigma(I) _cod_data_source_file Inorganics-2017-5-33.cif _cod_data_source_block 3a _cod_original_sg_symbol_H-M Pbca _cod_database_code 1556511 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' 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 Mg1 Mg 0.34201(11) 0.39724(9) 0.13833(4) 0.0344(6) Uani 1 1 d . . . Mg2 Mg 0.34862(11) 0.39144(9) 0.23226(4) 0.0401(6) Uani 1 1 d . . . Mg3 Mg 0.35192(11) 0.38880(8) 0.32486(4) 0.0344(6) Uani 1 1 d . . . I1 I 0.27234(2) 0.330707(19) 0.186530(10) 0.05323(15) Uani 1 1 d . . . I2 I 0.41954(2) 0.455291(17) 0.184935(9) 0.04035(12) Uani 1 1 d . . . I3 I 0.41046(2) 0.316665(17) 0.277287(9) 0.04078(12) Uani 1 1 d . . . I4 I 0.27883(2) 0.456245(18) 0.278967(10) 0.04654(13) Uani 1 1 d . . . N1 N 0.3442(2) 0.3513(2) 0.09241(10) 0.0247(12) Uani 1 1 d . . . N2 N 0.3035(2) 0.3891(2) 0.07734(11) 0.0286(13) Uani 1 1 d . . . N3 N 0.2890(2) 0.43326(19) 0.09827(10) 0.0285(13) Uani 1 1 d . . . N4 N 0.3744(2) 0.4414(2) 0.36662(10) 0.0300(13) Uani 1 1 d . . . N5 N 0.3377(2) 0.4109(2) 0.38743(10) 0.0291(13) Uani 1 1 d . . . N6 N 0.3100(2) 0.36573(19) 0.37107(10) 0.0224(12) Uani 1 1 d . . . C11 C 0.3632(3) 0.3009(2) 0.07169(13) 0.0243(15) Uani 1 1 d . . . C12 C 0.4277(3) 0.2823(2) 0.07510(13) 0.0296(16) Uani 1 1 d . . . C13 C 0.4505(3) 0.2334(3) 0.05652(14) 0.0400(18) Uani 1 1 d . . . H13A H 0.4950 0.2214 0.0582 0.048 Uiso 1 1 calc R . . C14 C 0.4076(4) 0.2023(3) 0.03546(14) 0.0413(18) Uani 1 1 d . . . H14A H 0.4226 0.1680 0.0233 0.050 Uiso 1 1 calc R . . C15 C 0.3432(3) 0.2209(3) 0.03204(14) 0.0351(17) Uani 1 1 d . . . H15A H 0.3148 0.2000 0.0170 0.042 Uiso 1 1 calc R . . C16 C 0.3196(3) 0.2699(2) 0.05037(13) 0.0253(15) Uani 1 1 d . . . C21 C 0.4761(3) 0.3179(3) 0.09639(14) 0.0322(16) Uani 1 1 d . . . C22 C 0.4912(3) 0.3019(3) 0.12957(15) 0.0375(17) Uani 1 1 d . . . C23 C 0.5379(3) 0.3345(3) 0.14716(15) 0.0427(18) Uani 1 1 d . . . H23A H 0.5468 0.3243 0.1701 0.051 Uiso 1 1 calc R . . C24 C 0.5717(3) 0.3811(3) 0.13261(17) 0.0450(19) Uani 1 1 d . . . C25 C 0.5557(3) 0.3972(3) 0.10001(17) 0.049(2) Uani 1 1 d . . . H25A H 0.5767 0.4312 0.0903 0.059 Uiso 1 1 calc R . . C26 C 0.5097(3) 0.3655(3) 0.08042(16) 0.0374(18) Uani 1 1 d . . . C31 C 0.2499(3) 0.2865(2) 0.04506(13) 0.0271(16) Uani 1 1 d . . . C32 C 0.2021(3) 0.2706(2) 0.06904(13) 0.0270(16) Uani 1 1 d . . . C33 C 0.1364(3) 0.2833(2) 0.06227(15) 0.0412(18) Uani 1 1 d . . . H33A H 0.1042 0.2727 0.0787 0.049 Uiso 1 1 calc R . . C34 C 0.1167(4) 0.3106(3) 0.03259(17) 0.0445(19) Uani 1 1 d . . . C35 C 0.1640(4) 0.3263(3) 0.00954(14) 0.0385(18) Uani 1 1 d . . . H35A H 0.1512 0.3459 -0.0108 0.046 Uiso 1 1 calc R . . C36 C 0.2304(3) 0.3143(2) 0.01498(13) 0.0319(16) Uani 1 1 d . . . C41 C 0.2389(3) 0.4717(2) 0.08505(13) 0.0289(16) Uani 1 1 d . . . C42 C 0.2374(3) 0.5328(2) 0.09415(12) 0.0251(15) Uani 1 1 d . . . C43 C 0.1882(3) 0.5682(2) 0.08067(13) 0.0343(17) Uani 1 1 d . . . H43A H 0.1874 0.6099 0.0861 0.041 Uiso 1 1 calc R . . C44 C 0.1400(3) 0.5451(3) 0.05960(13) 0.0381(17) Uani 1 1 d . . . H44A H 0.1065 0.5705 0.0509 0.046 Uiso 1 1 calc R . . C45 C 0.1413(3) 0.4845(3) 0.05146(13) 0.0354(17) Uani 1 1 d . . . H45A H 0.1083 0.4676 0.0374 0.042 Uiso 1 1 calc R . . C46 C 0.1910(3) 0.4490(3) 0.06399(13) 0.0314(16) Uani 1 1 d . . . H46A H 0.1923 0.4076 0.0579 0.038 Uiso 1 1 calc R . . C51 C 0.2855(3) 0.5610(2) 0.11822(13) 0.0268(15) Uani 1 1 d . . . C52 C 0.2633(3) 0.5778(2) 0.15048(13) 0.0280(15) Uani 1 1 d . . . C53 C 0.3058(3) 0.6095(2) 0.17207(14) 0.0338(17) Uani 1 1 d . . . H53A H 0.2906 0.6204 0.1940 0.041 Uiso 1 1 calc R . . C54 C 0.3684(3) 0.6256(2) 0.16283(14) 0.0313(17) Uani 1 1 d . . . C55 C 0.3900(3) 0.6079(2) 0.13130(14) 0.0348(17) Uani 1 1 d . . . H55A H 0.4336 0.6174 0.1247 0.042 Uiso 1 1 calc R . . C56 C 0.3494(3) 0.5760(2) 0.10829(14) 0.0299(16) Uani 1 1 d . . . C61 C 0.4057(3) 0.4923(3) 0.38135(13) 0.0318(17) Uani 1 1 d . . . C62 C 0.4646(3) 0.5085(3) 0.36729(15) 0.0399(18) Uani 1 1 d . . . C63 C 0.4990(3) 0.5588(3) 0.37961(16) 0.061(2) Uani 1 1 d . . . H63A H 0.5402 0.5695 0.3702 0.073 Uiso 1 1 calc R . . C64 C 0.4717(4) 0.5926(3) 0.40581(18) 0.081(3) Uani 1 1 d . . . H64A H 0.4936 0.6273 0.4142 0.098 Uiso 1 1 calc R . . C65 C 0.4132(4) 0.5753(3) 0.41937(16) 0.071(2) Uani 1 1 d . . . H65A H 0.3962 0.5980 0.4378 0.085 Uiso 1 1 calc R . . C66 C 0.3767(3) 0.5263(3) 0.40785(14) 0.0433(19) Uani 1 1 d . . . C71 C 0.4952(3) 0.4753(2) 0.33795(13) 0.0253(15) Uani 1 1 d . . . C72 C 0.5374(3) 0.4265(3) 0.34353(15) 0.0367(18) Uani 1 1 d . . . C73 C 0.5667(3) 0.3997(2) 0.31587(18) 0.0403(17) Uani 1 1 d . . . H73A H 0.5954 0.3667 0.3196 0.048 Uiso 1 1 calc R . . C74 C 0.5562(3) 0.4187(3) 0.28323(16) 0.0412(18) Uani 1 1 d . . . C75 C 0.5145(3) 0.4667(3) 0.27804(14) 0.0394(17) Uani 1 1 d . . . H75A H 0.5064 0.4802 0.2555 0.047 Uiso 1 1 calc R . . C76 C 0.4841(3) 0.4957(3) 0.30495(15) 0.0330(16) Uani 1 1 d . . . C81 C 0.3124(4) 0.5154(3) 0.42369(15) 0.0355(18) Uani 1 1 d . . . C82 C 0.3093(4) 0.4879(3) 0.45583(16) 0.046(2) Uani 1 1 d . . . C83 C 0.2507(4) 0.4867(3) 0.47328(15) 0.047(2) Uani 1 1 d . . . H83A H 0.2495 0.4690 0.4953 0.057 Uiso 1 1 calc R . . C84 C 0.1939(4) 0.5102(3) 0.45987(17) 0.0404(19) Uani 1 1 d . . . C85 C 0.1965(3) 0.5337(2) 0.42743(16) 0.0437(19) Uani 1 1 d . . . H85A H 0.1573 0.5481 0.4172 0.052 Uiso 1 1 calc R . . C86 C 0.2552(4) 0.5370(2) 0.40912(14) 0.0350(17) Uani 1 1 d . . . C91 C 0.2649(3) 0.3327(3) 0.39227(13) 0.0289(16) Uani 1 1 d . . . C92 C 0.2532(3) 0.2712(3) 0.38514(13) 0.0295(16) Uani 1 1 d . . . C93 C 0.2096(3) 0.2408(2) 0.40602(14) 0.0342(17) Uani 1 1 d . . . H93A H 0.2020 0.1991 0.4022 0.041 Uiso 1 1 calc R . . C94 C 0.1767(3) 0.2693(3) 0.43232(15) 0.0466(19) Uani 1 1 d . . . H94A H 0.1467 0.2475 0.4460 0.056 Uiso 1 1 calc R . . C95 C 0.1878(3) 0.3296(3) 0.43852(15) 0.054(2) Uani 1 1 d . . . H95A H 0.1661 0.3491 0.4568 0.064 Uiso 1 1 calc R . . C96 C 0.2302(3) 0.3613(2) 0.41829(13) 0.0320(16) Uani 1 1 d . . . H96A H 0.2360 0.4032 0.4220 0.038 Uiso 1 1 calc R . . C101 C 0.2891(3) 0.2365(2) 0.35836(13) 0.0278(16) Uani 1 1 d . . . C102 C 0.3530(3) 0.2166(3) 0.36353(16) 0.0394(18) Uani 1 1 d . . . C103 C 0.3825(3) 0.1779(3) 0.33983(18) 0.056(2) Uani 1 1 d . . . H10A H 0.4260 0.1643 0.3436 0.067 Uiso 1 1 calc R . . C104 C 0.3492(4) 0.1591(3) 0.31112(19) 0.062(2) Uani 1 1 d . . . C105 C 0.2878(4) 0.1809(3) 0.30618(15) 0.050(2) Uani 1 1 d . . . H10B H 0.2652 0.1696 0.2861 0.060 Uiso 1 1 calc R . . C106 C 0.2561(3) 0.2192(2) 0.32900(14) 0.0317(17) Uani 1 1 d . . . C107 C 0.3922(3) 0.2348(3) 0.39488(17) 0.0492(19) Uani 1 1 d . . . H10C H 0.3646 0.2636 0.4082 0.059 Uiso 1 1 calc R . . C108 C 0.4550(4) 0.2671(3) 0.38573(17) 0.097(3) Uani 1 1 d . . . H10D H 0.4450 0.3013 0.3709 0.145 Uiso 1 1 calc R . . H10E H 0.4844 0.2393 0.3739 0.145 Uiso 1 1 calc R . . H10F H 0.4762 0.2817 0.4065 0.145 Uiso 1 1 calc R . . C109 C 0.4082(3) 0.1818(3) 0.41812(15) 0.068(2) Uani 1 1 d . . . H10G H 0.3674 0.1633 0.4260 0.102 Uiso 1 1 calc R . . H10H H 0.4334 0.1961 0.4377 0.102 Uiso 1 1 calc R . . H10I H 0.4340 0.1520 0.4055 0.102 Uiso 1 1 calc R . . C110 C 0.3820(5) 0.1156(4) 0.2860(2) 0.132(5) Uani 1 1 d . . . H11N H 0.3401 0.1036 0.2747 0.158 Uiso 1 1 calc R . . C111 C 0.4088(4) 0.1402(3) 0.25734(16) 0.103(3) Uani 1 1 d . . . H11A H 0.4247 0.1080 0.2425 0.155 Uiso 1 1 calc R . . H11B H 0.4454 0.1665 0.2637 0.155 Uiso 1 1 calc R . . H11C H 0.3754 0.1639 0.2454 0.155 Uiso 1 1 calc R . . C112 C 0.3949(5) 0.0596(3) 0.29869(19) 0.150(5) Uani 1 1 d . . . H11D H 0.4034 0.0317 0.2799 0.225 Uiso 1 1 calc R . . H11E H 0.3571 0.0454 0.3118 0.225 Uiso 1 1 calc R . . H11F H 0.4335 0.0614 0.3135 0.225 Uiso 1 1 calc R . . C113 C 0.1878(3) 0.2399(3) 0.32136(14) 0.0435(19) Uani 1 1 d . . . H11G H 0.1750 0.2692 0.3395 0.052 Uiso 1 1 calc R . . C114 C 0.1841(3) 0.2733(3) 0.28702(15) 0.074(2) Uani 1 1 d . . . H11H H 0.2138 0.3080 0.2875 0.111 Uiso 1 1 calc R . . H11I H 0.1392 0.2872 0.2831 0.111 Uiso 1 1 calc R . . H11J H 0.1971 0.2460 0.2687 0.111 Uiso 1 1 calc R . . C115 C 0.1372(3) 0.1888(3) 0.32180(15) 0.063(2) Uani 1 1 d . . . H11K H 0.1343 0.1721 0.3448 0.095 Uiso 1 1 calc R . . H11L H 0.1507 0.1572 0.3059 0.095 Uiso 1 1 calc R . . H11M H 0.0943 0.2046 0.3150 0.095 Uiso 1 1 calc R . . C221 C 0.4555(3) 0.2498(3) 0.14617(13) 0.059(2) Uani 1 1 d . . . H22A H 0.4689 0.2466 0.1700 0.089 Uiso 1 1 calc R . . H22B H 0.4664 0.2123 0.1343 0.089 Uiso 1 1 calc R . . H22C H 0.4081 0.2567 0.1450 0.089 Uiso 1 1 calc R . . C241 C 0.6247(3) 0.4156(3) 0.15148(15) 0.064(2) Uani 1 1 d . . . H24A H 0.6531 0.4362 0.1351 0.097 Uiso 1 1 calc R . . H24B H 0.6509 0.3876 0.1651 0.097 Uiso 1 1 calc R . . H24C H 0.6043 0.4455 0.1665 0.097 Uiso 1 1 calc R . . C261 C 0.4951(3) 0.3834(3) 0.04425(14) 0.066(2) Uani 1 1 d . . . H26A H 0.4482 0.3914 0.0418 0.100 Uiso 1 1 calc R . . H26B H 0.5079 0.3506 0.0289 0.100 Uiso 1 1 calc R . . H26C H 0.5199 0.4197 0.0385 0.100 Uiso 1 1 calc R . . C321 C 0.2203(3) 0.2393(2) 0.10185(12) 0.0373(17) Uani 1 1 d . . . H32A H 0.2444 0.2023 0.0967 0.056 Uiso 1 1 calc R . . H32B H 0.1803 0.2294 0.1145 0.056 Uiso 1 1 calc R . . H32C H 0.2478 0.2661 0.1156 0.056 Uiso 1 1 calc R . . C341 C 0.0455(3) 0.3235(3) 0.02613(15) 0.073(2) Uani 1 1 d . . . H34A H 0.0408 0.3448 0.0044 0.109 Uiso 1 1 calc R . . H34B H 0.0282 0.3487 0.0445 0.109 Uiso 1 1 calc R . . H34C H 0.0211 0.2856 0.0252 0.109 Uiso 1 1 calc R . . C361 C 0.2801(3) 0.3337(2) -0.01126(12) 0.0480(19) Uani 1 1 d . . . H36A H 0.3178 0.3521 0.0001 0.072 Uiso 1 1 calc R . . H36B H 0.2601 0.3630 -0.0267 0.072 Uiso 1 1 calc R . . H36C H 0.2946 0.2985 -0.0242 0.072 Uiso 1 1 calc R . . C521 C 0.1958(3) 0.5629(3) 0.16311(14) 0.0388(18) Uani 1 1 d . . . H52A H 0.1737 0.5383 0.1452 0.047 Uiso 1 1 calc R . . C522 C 0.1975(3) 0.5245(3) 0.19622(14) 0.058(2) Uani 1 1 d . . . H52B H 0.2220 0.4873 0.1921 0.087 Uiso 1 1 calc R . . H52C H 0.1526 0.5146 0.2031 0.087 Uiso 1 1 calc R . . H52D H 0.2189 0.5475 0.2143 0.087 Uiso 1 1 calc R . . C523 C 0.1541(3) 0.6199(3) 0.16871(13) 0.054(2) Uani 1 1 d . . . H52E H 0.1507 0.6423 0.1473 0.081 Uiso 1 1 calc R . . H52F H 0.1749 0.6453 0.1860 0.081 Uiso 1 1 calc R . . H52G H 0.1102 0.6084 0.1764 0.081 Uiso 1 1 calc R . . C541 C 0.4127(3) 0.6609(2) 0.18655(14) 0.0378(16) Uani 1 1 d . . . H54A H 0.4589 0.6522 0.1797 0.045 Uiso 1 1 calc R . . C542 C 0.4058(4) 0.6438(3) 0.22370(15) 0.092(3) Uani 1 1 d . . . H54B H 0.4149 0.6007 0.2264 0.137 Uiso 1 1 calc R . . H54C H 0.3611 0.6524 0.2314 0.137 Uiso 1 1 calc R . . H54D H 0.4370 0.6671 0.2373 0.137 Uiso 1 1 calc R . . C543 C 0.4017(3) 0.7279(3) 0.18184(17) 0.084(3) Uani 1 1 d . . . H54E H 0.4044 0.7379 0.1576 0.126 Uiso 1 1 calc R . . H54F H 0.4352 0.7503 0.1944 0.126 Uiso 1 1 calc R . . H54G H 0.3582 0.7387 0.1905 0.126 Uiso 1 1 calc R . . C561 C 0.3758(3) 0.5615(3) 0.07254(13) 0.0377(18) Uani 1 1 d . . . H56A H 0.3461 0.5307 0.0623 0.045 Uiso 1 1 calc R . . C562 C 0.4446(3) 0.5354(3) 0.07253(15) 0.077(2) Uani 1 1 d . . . H56B H 0.4455 0.4990 0.0866 0.115 Uiso 1 1 calc R . . H56C H 0.4753 0.5651 0.0818 0.115 Uiso 1 1 calc R . . H56D H 0.4573 0.5252 0.0492 0.115 Uiso 1 1 calc R . . C563 C 0.3718(4) 0.6183(3) 0.05007(15) 0.109(4) Uani 1 1 d . . . H56E H 0.3270 0.6340 0.0503 0.164 Uiso 1 1 calc R . . H56F H 0.3842 0.6080 0.0267 0.164 Uiso 1 1 calc R . . H56G H 0.4019 0.6490 0.0589 0.164 Uiso 1 1 calc R . . C721 C 0.5533(3) 0.4065(3) 0.37909(14) 0.069(2) Uani 1 1 d . . . H72A H 0.5832 0.3720 0.3782 0.104 Uiso 1 1 calc R . . H72B H 0.5129 0.3948 0.3908 0.104 Uiso 1 1 calc R . . H72C H 0.5742 0.4397 0.3914 0.104 Uiso 1 1 calc R . . C741 C 0.5899(3) 0.3864(3) 0.25339(15) 0.075(2) Uani 1 1 d . . . H74A H 0.5566 0.3685 0.2385 0.112 Uiso 1 1 calc R . . H74B H 0.6185 0.3546 0.2622 0.112 Uiso 1 1 calc R . . H74C H 0.6161 0.4154 0.2404 0.112 Uiso 1 1 calc R . . C761 C 0.4411(3) 0.5496(3) 0.29807(14) 0.057(2) Uani 1 1 d . . . H76A H 0.3996 0.5451 0.3103 0.086 Uiso 1 1 calc R . . H76B H 0.4324 0.5525 0.2736 0.086 Uiso 1 1 calc R . . H76C H 0.4634 0.5862 0.3058 0.086 Uiso 1 1 calc R . . C821 C 0.3697(3) 0.4575(3) 0.46970(14) 0.078(3) Uani 1 1 d . . . H82A H 0.3581 0.4345 0.4901 0.117 Uiso 1 1 calc R . . H82B H 0.4025 0.4880 0.4755 0.117 Uiso 1 1 calc R . . H82C H 0.3877 0.4302 0.4525 0.117 Uiso 1 1 calc R . . C841 C 0.1316(3) 0.5113(3) 0.48030(15) 0.060(2) Uani 1 1 d . . . H84A H 0.1385 0.5348 0.5011 0.090 Uiso 1 1 calc R . . H84B H 0.1191 0.4701 0.4863 0.090 Uiso 1 1 calc R . . H84C H 0.0966 0.5298 0.4668 0.090 Uiso 1 1 calc R . . C861 C 0.2555(3) 0.5635(2) 0.37359(13) 0.054(2) Uani 1 1 d . . . H86A H 0.2964 0.5858 0.3700 0.081 Uiso 1 1 calc R . . H86B H 0.2182 0.5909 0.3710 0.081 Uiso 1 1 calc R . . H86C H 0.2522 0.5311 0.3568 0.081 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 Mg1 0.0364(16) 0.0356(14) 0.0311(12) -0.0039(10) -0.0045(11) 0.0048(11) Mg2 0.0503(17) 0.0418(13) 0.0283(11) -0.0031(10) 0.0013(11) -0.0037(12) Mg3 0.0452(17) 0.0330(13) 0.0251(11) -0.0043(9) 0.0021(11) -0.0010(11) I1 0.0594(4) 0.0635(3) 0.0368(2) -0.0042(2) -0.0001(3) -0.0252(3) I2 0.0446(3) 0.0444(3) 0.0320(2) 0.0004(2) -0.0044(2) -0.0094(3) I3 0.0522(3) 0.0369(3) 0.0333(2) -0.0031(2) 0.0042(2) 0.0012(2) I4 0.0521(4) 0.0522(3) 0.0353(2) -0.0018(2) -0.0009(2) 0.0071(3) N1 0.014(3) 0.031(3) 0.029(3) -0.001(2) 0.001(2) -0.004(3) N2 0.028(4) 0.023(3) 0.034(3) 0.000(2) -0.004(3) -0.002(3) N3 0.028(4) 0.024(3) 0.034(3) -0.011(2) 0.004(3) -0.001(3) N4 0.028(4) 0.030(3) 0.033(3) -0.003(2) 0.010(3) -0.011(3) N5 0.031(4) 0.027(3) 0.029(3) -0.004(2) -0.006(3) -0.005(3) N6 0.025(4) 0.017(3) 0.025(3) 0.004(2) 0.002(2) -0.005(2) C11 0.023(5) 0.025(4) 0.025(3) 0.002(3) 0.002(3) 0.006(3) C12 0.030(5) 0.024(4) 0.035(4) 0.003(3) 0.008(3) 0.004(4) C13 0.032(5) 0.028(4) 0.060(5) 0.008(3) 0.007(4) 0.001(4) C14 0.052(6) 0.027(4) 0.045(4) -0.005(3) 0.016(4) -0.010(4) C15 0.037(5) 0.028(4) 0.040(4) -0.006(3) 0.009(4) -0.004(4) C16 0.029(5) 0.023(4) 0.024(3) 0.008(3) 0.001(3) -0.003(3) C21 0.024(5) 0.030(4) 0.043(4) 0.006(3) 0.004(3) 0.010(3) C22 0.026(5) 0.037(4) 0.050(4) 0.005(3) 0.002(4) 0.001(4) C23 0.035(5) 0.051(5) 0.042(4) 0.003(4) -0.005(4) 0.004(4) C24 0.039(6) 0.041(5) 0.055(5) -0.011(4) -0.006(4) -0.002(4) C25 0.041(6) 0.036(5) 0.071(5) 0.003(4) 0.008(4) -0.006(4) C26 0.022(5) 0.031(4) 0.059(5) -0.001(3) 0.001(4) 0.001(4) C31 0.035(5) 0.024(4) 0.022(3) -0.003(3) 0.005(3) -0.009(3) C32 0.022(5) 0.028(4) 0.031(4) -0.002(3) -0.009(3) -0.001(3) C33 0.041(6) 0.042(4) 0.042(4) -0.017(3) 0.008(4) -0.013(4) C34 0.037(6) 0.051(5) 0.045(4) -0.018(4) -0.020(4) 0.001(4) C35 0.048(6) 0.038(4) 0.029(4) -0.006(3) -0.013(4) 0.005(4) C36 0.037(5) 0.031(4) 0.028(3) -0.003(3) -0.001(3) -0.004(4) C41 0.034(5) 0.025(4) 0.027(3) 0.004(3) 0.004(3) 0.002(3) C42 0.033(5) 0.020(4) 0.022(3) 0.002(3) 0.007(3) -0.001(3) C43 0.049(5) 0.024(4) 0.030(4) 0.001(3) -0.004(3) 0.005(4) C44 0.048(5) 0.035(4) 0.031(4) 0.009(3) 0.002(3) 0.013(4) C45 0.036(5) 0.044(5) 0.026(3) -0.002(3) -0.014(3) -0.001(4) C46 0.027(5) 0.033(4) 0.034(4) -0.006(3) 0.000(3) -0.005(4) C51 0.029(5) 0.016(3) 0.035(4) 0.006(3) -0.003(3) 0.003(3) C52 0.023(5) 0.026(4) 0.035(4) 0.003(3) 0.005(3) -0.007(3) C53 0.047(6) 0.022(4) 0.033(4) -0.003(3) 0.005(4) 0.005(4) C54 0.037(5) 0.022(4) 0.035(4) 0.004(3) -0.003(3) 0.008(3) C55 0.025(5) 0.040(4) 0.039(4) 0.003(3) 0.004(3) 0.004(3) C56 0.029(5) 0.021(4) 0.040(4) 0.002(3) 0.006(4) 0.006(3) C61 0.034(5) 0.033(4) 0.029(3) -0.007(3) 0.004(3) -0.015(4) C62 0.043(6) 0.032(4) 0.045(4) -0.016(3) -0.001(4) -0.006(4) C63 0.047(6) 0.054(5) 0.081(5) -0.036(4) 0.025(4) -0.019(4) C64 0.056(7) 0.075(6) 0.114(7) -0.072(5) 0.023(5) -0.037(5) C65 0.056(6) 0.075(6) 0.081(5) -0.057(4) 0.030(5) -0.019(5) C66 0.044(6) 0.048(5) 0.038(4) -0.022(3) 0.005(4) -0.010(4) C71 0.022(5) 0.023(4) 0.031(4) -0.007(3) 0.008(3) -0.009(3) C72 0.043(5) 0.033(4) 0.035(4) 0.002(3) -0.014(4) -0.016(4) C73 0.018(5) 0.022(4) 0.081(5) -0.010(4) -0.004(4) 0.002(3) C74 0.039(5) 0.043(4) 0.042(4) -0.014(4) 0.007(4) -0.017(4) C75 0.047(5) 0.042(4) 0.029(3) 0.004(3) -0.010(4) -0.019(4) C76 0.021(5) 0.028(4) 0.050(4) -0.004(3) 0.003(3) 0.001(3) C81 0.038(6) 0.034(4) 0.034(4) -0.015(3) 0.010(4) -0.012(4) C82 0.057(6) 0.047(5) 0.033(4) -0.012(3) -0.002(4) 0.008(4) C83 0.069(7) 0.045(5) 0.028(4) -0.007(3) 0.005(4) -0.001(5) C84 0.042(6) 0.036(4) 0.043(4) -0.014(3) 0.013(4) -0.010(4) C85 0.045(6) 0.027(4) 0.059(5) -0.005(3) 0.001(4) 0.002(4) C86 0.047(6) 0.024(4) 0.034(4) -0.014(3) 0.009(4) -0.004(4) C91 0.029(5) 0.031(4) 0.027(3) 0.004(3) -0.002(3) 0.005(3) C92 0.030(5) 0.029(4) 0.029(3) 0.006(3) -0.005(3) -0.005(3) C93 0.035(5) 0.028(4) 0.039(4) 0.005(3) -0.001(3) -0.003(3) C94 0.040(5) 0.046(5) 0.054(5) 0.015(4) 0.017(4) -0.003(4) C95 0.057(6) 0.053(5) 0.052(4) 0.002(4) 0.021(4) 0.002(4) C96 0.032(5) 0.032(4) 0.032(3) -0.001(3) 0.008(3) -0.002(4) C101 0.031(5) 0.017(3) 0.035(4) -0.005(3) 0.009(3) -0.009(3) C102 0.026(5) 0.030(4) 0.063(5) 0.014(3) 0.003(4) 0.000(4) C103 0.046(6) 0.034(5) 0.087(6) 0.010(4) 0.026(5) 0.004(4) C104 0.086(8) 0.040(5) 0.059(5) 0.002(4) 0.034(5) 0.015(5) C105 0.086(7) 0.030(4) 0.035(4) 0.009(3) 0.007(4) -0.001(4) C106 0.042(5) 0.015(4) 0.037(4) 0.003(3) 0.002(4) 0.003(3) C107 0.020(5) 0.040(5) 0.088(5) 0.009(4) -0.017(4) 0.005(4) C108 0.074(8) 0.104(7) 0.112(7) 0.035(5) -0.047(6) -0.043(6) C109 0.064(6) 0.057(5) 0.082(5) 0.008(4) -0.001(4) 0.002(5) C110 0.228(13) 0.072(7) 0.096(7) 0.011(5) 0.110(7) 0.072(7) C111 0.174(10) 0.075(6) 0.060(5) -0.015(4) 0.027(6) 0.053(6) C112 0.266(14) 0.053(6) 0.132(8) 0.015(5) 0.109(8) 0.056(8) C113 0.054(6) 0.033(4) 0.044(4) 0.005(3) -0.017(4) -0.008(4) C114 0.103(7) 0.046(5) 0.072(5) 0.024(4) -0.028(5) -0.007(5) C115 0.052(6) 0.048(5) 0.089(5) 0.011(4) -0.020(4) -0.009(4) C221 0.071(6) 0.063(5) 0.045(4) 0.015(4) 0.003(4) -0.008(5) C241 0.039(6) 0.079(6) 0.075(5) -0.017(4) -0.010(4) -0.003(4) C261 0.089(7) 0.047(5) 0.063(5) 0.017(4) -0.019(4) -0.021(4) C321 0.039(5) 0.035(4) 0.038(4) -0.007(3) 0.008(3) -0.002(4) C341 0.044(6) 0.098(6) 0.076(5) -0.021(4) -0.023(4) 0.003(5) C361 0.062(6) 0.049(4) 0.033(4) 0.014(3) 0.002(4) -0.005(4) C521 0.037(5) 0.041(5) 0.038(4) -0.005(3) 0.001(3) -0.010(4) C522 0.051(6) 0.063(5) 0.060(5) 0.012(4) 0.014(4) -0.006(4) C523 0.041(5) 0.056(5) 0.066(5) -0.003(4) -0.001(4) 0.005(4) C541 0.030(5) 0.037(4) 0.046(4) -0.014(3) -0.008(4) 0.002(4) C542 0.119(8) 0.104(6) 0.052(5) 0.001(4) -0.019(5) -0.054(6) C543 0.088(7) 0.053(5) 0.111(6) -0.013(5) -0.055(5) -0.007(5) C561 0.040(5) 0.037(4) 0.036(4) -0.012(3) 0.011(3) -0.005(4) C562 0.050(6) 0.106(7) 0.075(5) -0.051(5) 0.014(4) 0.003(5) C563 0.211(12) 0.055(6) 0.061(5) 0.012(4) 0.054(6) 0.013(6) C721 0.099(7) 0.049(5) 0.060(5) 0.006(4) -0.024(5) -0.005(5) C741 0.076(6) 0.072(5) 0.077(5) -0.035(4) 0.043(5) -0.005(5) C761 0.055(6) 0.039(4) 0.078(5) 0.016(4) -0.009(4) -0.004(4) C821 0.073(7) 0.120(7) 0.040(4) -0.016(4) -0.002(4) 0.036(6) C841 0.057(6) 0.054(5) 0.068(5) -0.013(4) 0.026(4) -0.012(4) C861 0.073(6) 0.043(4) 0.045(4) 0.008(3) 0.006(4) -0.007(4) 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' 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 N3 Mg1 N1 62.54(17) . . N3 Mg1 N2 31.21(14) . . N1 Mg1 N2 31.37(14) . . N3 Mg1 I2 128.89(14) . . N1 Mg1 I2 143.16(16) . . N2 Mg1 I2 147.79(13) . . N3 Mg1 I1 117.06(15) . . N1 Mg1 I1 110.00(14) . . N2 Mg1 I1 116.59(13) . . I2 Mg1 I1 95.08(5) . . I4 Mg2 I1 113.90(8) . . I4 Mg2 I3 97.16(6) . . I1 Mg2 I3 112.88(7) . . I4 Mg2 I2 117.21(7) . . I1 Mg2 I2 96.24(6) . . I3 Mg2 I2 120.55(8) . . I4 Mg2 Mg3 49.18(4) . . I1 Mg2 Mg3 131.31(8) . . I3 Mg2 Mg3 48.29(4) . . I2 Mg2 Mg3 132.45(8) . . N4 Mg3 N6 62.28(17) . . N4 Mg3 N5 30.88(14) . . N6 Mg3 N5 31.41(14) . . N4 Mg3 I3 140.98(16) . . N6 Mg3 I3 129.39(14) . . N5 Mg3 I3 146.05(13) . . N4 Mg3 I4 109.31(15) . . N6 Mg3 I4 118.75(15) . . N5 Mg3 I4 117.81(12) . . I3 Mg3 I4 96.06(5) . . N4 Mg3 Mg2 142.12(15) . . N6 Mg3 Mg2 150.78(16) . . N5 Mg3 Mg2 165.63(13) . . I3 Mg3 Mg2 48.25(4) . . I4 Mg3 Mg2 48.10(4) . . Mg2 I1 Mg1 84.02(6) . . Mg1 I2 Mg2 84.64(6) . . Mg2 I3 Mg3 83.46(6) . . Mg2 I4 Mg3 82.72(6) . . N2 N1 C11 114.2(4) . . N2 N1 Mg1 93.7(3) . . C11 N1 Mg1 151.9(4) . . N3 N2 N1 109.5(4) . . N3 N2 Mg1 54.8(3) . . N1 N2 Mg1 54.9(2) . . N2 N3 C41 112.3(4) . . N2 N3 Mg1 94.0(3) . . C41 N3 Mg1 151.7(4) . . N5 N4 C61 114.7(4) . . N5 N4 Mg3 94.4(3) . . C61 N4 Mg3 150.8(4) . . N4 N5 N6 109.7(4) . . N4 N5 Mg3 54.7(3) . . N6 N5 Mg3 55.0(2) . . N5 N6 C91 112.2(4) . . N5 N6 Mg3 93.6(3) . . C91 N6 Mg3 153.6(4) . . C12 C11 C16 121.0(5) . . C12 C11 N1 115.6(5) . . C16 C11 N1 123.4(6) . . C11 C12 C13 120.0(6) . . C11 C12 C21 121.1(5) . . C13 C12 C21 118.7(6) . . C14 C13 C12 119.4(6) . . C15 C14 C13 120.5(6) . . C14 C15 C16 120.8(6) . . C15 C16 C11 118.2(6) . . C15 C16 C31 117.0(6) . . C11 C16 C31 124.7(5) . . C22 C21 C26 120.2(6) . . C22 C21 C12 122.1(6) . . C26 C21 C12 117.5(5) . . C23 C22 C21 119.3(6) . . C23 C22 C221 121.1(6) . . C21 C22 C221 119.6(6) . . C24 C23 C22 122.3(6) . . C23 C24 C25 118.0(6) . . C23 C24 C241 122.4(6) . . C25 C24 C241 119.6(6) . . C24 C25 C26 122.8(6) . . C25 C26 C21 117.2(6) . . C25 C26 C261 121.3(6) . . C21 C26 C261 121.5(6) . . C36 C31 C32 119.0(6) . . C36 C31 C16 120.3(5) . . C32 C31 C16 120.5(5) . . C33 C32 C31 119.3(5) . . C33 C32 C321 119.4(6) . . C31 C32 C321 121.4(6) . . C34 C33 C32 122.1(6) . . C35 C34 C33 117.9(6) . . C35 C34 C341 121.4(6) . . C33 C34 C341 120.7(7) . . C34 C35 C36 122.3(6) . . C31 C36 C35 119.5(6) . . C31 C36 C361 121.0(6) . . C35 C36 C361 119.5(5) . . C46 C41 C42 119.5(6) . . C46 C41 N3 120.5(5) . . C42 C41 N3 120.0(5) . . C43 C42 C41 117.9(5) . . C43 C42 C51 118.7(5) . . C41 C42 C51 123.4(5) . . C42 C43 C44 122.4(5) . . C45 C44 C43 118.9(6) . . C46 C45 C44 119.3(6) . . C45 C46 C41 121.9(6) . . C52 C51 C56 119.5(5) . . C52 C51 C42 118.1(5) . . C56 C51 C42 122.1(5) . . C51 C52 C53 118.8(6) . . C51 C52 C521 122.7(5) . . C53 C52 C521 118.5(5) . . C54 C53 C52 123.0(5) . . C55 C54 C53 117.5(6) . . C55 C54 C541 120.8(6) . . C53 C54 C541 121.7(5) . . C54 C55 C56 122.2(6) . . C51 C56 C55 119.0(5) . . C51 C56 C561 122.1(5) . . C55 C56 C561 118.9(6) . . C62 C61 C66 121.5(6) . . C62 C61 N4 116.0(5) . . C66 C61 N4 122.4(6) . . C61 C62 C63 120.5(6) . . C61 C62 C71 122.9(5) . . C63 C62 C71 116.6(6) . . C64 C63 C62 119.0(6) . . C65 C64 C63 119.2(6) . . C64 C65 C66 124.1(6) . . C65 C66 C61 115.5(6) . . C65 C66 C81 117.9(6) . . C61 C66 C81 126.6(6) . . C76 C71 C72 119.9(5) . . C76 C71 C62 119.1(6) . . C72 C71 C62 120.9(5) . . C73 C72 C71 118.5(5) . . C73 C72 C721 120.9(6) . . C71 C72 C721 120.5(6) . . C74 C73 C72 122.6(6) . . C73 C74 C75 118.4(6) . . C73 C74 C741 120.0(6) . . C75 C74 C741 121.6(6) . . C74 C75 C76 121.5(6) . . C75 C76 C71 119.1(6) . . C75 C76 C761 119.4(6) . . C71 C76 C761 121.4(5) . . C86 C81 C82 119.1(6) . . C86 C81 C66 121.2(6) . . C82 C81 C66 119.4(7) . . C83 C82 C81 119.6(7) . . C83 C82 C821 121.3(6) . . C81 C82 C821 119.0(7) . . C84 C83 C82 122.1(6) . . C83 C84 C85 117.8(6) . . C83 C84 C841 120.9(7) . . C85 C84 C841 121.4(7) . . C84 C85 C86 121.9(6) . . C81 C86 C85 119.3(6) . . C81 C86 C861 120.8(6) . . C85 C86 C861 119.9(6) . . C96 C91 C92 119.9(5) . . C96 C91 N6 121.1(5) . . C92 C91 N6 118.9(5) . . C93 C92 C91 117.5(5) . . C93 C92 C101 118.7(5) . . C91 C92 C101 123.6(5) . . C92 C93 C94 122.0(6) . . C95 C94 C93 119.8(6) . . C96 C95 C94 120.0(6) . . C95 C96 C91 120.8(6) . . C102 C101 C106 119.2(6) . . C102 C101 C92 121.3(6) . . C106 C101 C92 119.3(6) . . C101 C102 C103 120.0(6) . . C101 C102 C107 121.7(6) . . C103 C102 C107 118.3(7) . . C104 C103 C102 121.1(7) . . C105 C104 C103 117.6(7) . . C105 C104 C110 122.3(8) . . C103 C104 C110 120.1(8) . . C104 C105 C106 123.6(7) . . C101 C106 C105 118.5(6) . . C101 C106 C113 122.1(6) . . C105 C106 C113 119.4(6) . . C108 C107 C102 112.2(6) . . C108 C107 C109 109.2(5) . . C102 C107 C109 113.1(5) . . C111 C110 C112 126.0(7) . . C111 C110 C104 117.0(7) . . C112 C110 C104 115.0(7) . . C106 C113 C115 113.3(5) . . C106 C113 C114 111.6(5) . . C115 C113 C114 109.5(5) . . C52 C521 C523 111.9(5) . . C52 C521 C522 112.2(5) . . C523 C521 C522 110.0(5) . . C543 C541 C542 110.5(5) . . C543 C541 C54 110.1(5) . . C542 C541 C54 114.0(5) . . C562 C561 C56 113.8(5) . . C562 C561 C563 111.1(6) . . C56 C561 C563 109.6(5) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Mg1 N3 2.073(5) . Mg1 N1 2.075(4) . Mg1 N2 2.532(4) . Mg1 I2 2.7446(19) . Mg1 I1 2.794(2) . Mg2 I4 2.735(2) . Mg2 I1 2.736(2) . Mg2 I3 2.738(2) . Mg2 I2 2.753(2) . Mg2 Mg3 3.645(2) . Mg3 N4 2.068(5) . Mg3 N6 2.074(4) . Mg3 N5 2.527(4) . Mg3 I3 2.7390(18) . Mg3 I4 2.7811(19) . N1 N2 1.321(5) . N1 C11 1.440(6) . N2 N3 1.315(5) . N3 C41 1.431(6) . N4 N5 1.301(5) . N4 C61 1.422(6) . N5 N6 1.319(5) . N6 C91 1.442(6) . C11 C12 1.386(7) . C11 C16 1.404(7) . C12 C13 1.390(7) . C12 C21 1.518(7) . C13 C14 1.390(7) . C14 C15 1.384(8) . C15 C16 1.392(7) . C16 C31 1.484(8) . C21 C22 1.388(7) . C21 C26 1.410(7) . C22 C23 1.383(7) . C22 C221 1.516(7) . C23 C24 1.369(7) . C24 C25 1.371(7) . C24 C241 1.522(8) . C25 C26 1.404(7) . C26 C261 1.507(7) . C31 C36 1.394(7) . C31 C32 1.403(7) . C32 C33 1.397(7) . C32 C321 1.512(6) . C33 C34 1.377(7) . C34 C35 1.369(8) . C34 C341 1.503(8) . C35 C36 1.397(7) . C36 C361 1.511(7) . C41 C46 1.378(7) . C41 C42 1.403(6) . C42 C43 1.382(7) . C42 C51 1.501(7) . C43 C44 1.386(7) . C44 C45 1.384(7) . C45 C46 1.377(7) . C51 C52 1.399(7) . C51 C56 1.401(7) . C52 C53 1.404(7) . C52 C521 1.501(7) . C53 C54 1.377(7) . C54 C55 1.374(7) . C54 C541 1.518(7) . C55 C56 1.418(7) . C56 C561 1.541(7) . C61 C62 1.373(8) . C61 C66 1.418(7) . C62 C63 1.404(7) . C62 C71 1.507(7) . C63 C64 1.392(7) . C64 C65 1.364(8) . C65 C66 1.395(8) . C66 C81 1.474(8) . C71 C76 1.394(7) . C71 C72 1.400(7) . C72 C73 1.378(7) . C72 C721 1.504(7) . C73 C74 1.369(7) . C74 C75 1.380(7) . C74 C741 1.540(7) . C75 C76 1.386(7) . C76 C761 1.508(7) . C81 C86 1.387(8) . C81 C82 1.406(8) . C82 C83 1.380(8) . C82 C821 1.507(8) . C83 C84 1.378(8) . C84 C85 1.380(7) . C84 C841 1.505(8) . C85 C86 1.400(7) . C86 C861 1.517(7) . C91 C96 1.398(7) . C91 C92 1.416(7) . C92 C93 1.387(7) . C92 C101 1.497(7) . C93 C94 1.387(7) . C94 C95 1.379(7) . C95 C96 1.370(7) . C101 C102 1.391(8) . C101 C106 1.392(7) . C102 C103 1.406(8) . C102 C107 1.526(8) . C103 C104 1.383(9) . C104 C105 1.357(9) . C104 C110 1.536(9) . C105 C106 1.395(7) . C106 C113 1.499(8) . C107 C108 1.512(8) . C107 C109 1.527(7) . C110 C111 1.367(8) . C110 C112 1.368(8) . C113 C115 1.534(7) . C113 C114 1.544(7) . C521 C523 1.542(7) . C521 C522 1.558(7) . C541 C543 1.516(7) . C541 C542 1.517(7) . C561 C562 1.519(7) . C561 C563 1.542(7) . 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 I4 Mg2 Mg3 N4 -64.5(3) . . . . I1 Mg2 Mg3 N4 -151.9(2) . . . . I3 Mg2 Mg3 N4 123.3(3) . . . . I2 Mg2 Mg3 N4 27.1(3) . . . . I4 Mg2 Mg3 N6 73.7(3) . . . . I1 Mg2 Mg3 N6 -13.6(3) . . . . I3 Mg2 Mg3 N6 -98.5(3) . . . . I2 Mg2 Mg3 N6 165.4(3) . . . . I4 Mg2 Mg3 N5 -12.5(6) . . . . I1 Mg2 Mg3 N5 -99.8(6) . . . . I3 Mg2 Mg3 N5 175.4(6) . . . . I2 Mg2 Mg3 N5 79.2(6) . . . . I4 Mg2 Mg3 I3 172.19(8) . . . . I1 Mg2 Mg3 I3 84.84(10) . . . . I2 Mg2 Mg3 I3 -96.16(11) . . . . I1 Mg2 Mg3 I4 -87.34(11) . . . . I3 Mg2 Mg3 I4 -172.19(8) . . . . I2 Mg2 Mg3 I4 91.65(11) . . . . I4 Mg2 I1 Mg1 122.24(8) . . . . I3 Mg2 I1 Mg1 -128.18(8) . . . . I2 Mg2 I1 Mg1 -1.23(6) . . . . Mg3 Mg2 I1 Mg1 178.02(11) . . . . N3 Mg1 I1 Mg2 -137.63(16) . . . . N1 Mg1 I1 Mg2 153.78(17) . . . . N2 Mg1 I1 Mg2 -172.72(15) . . . . I2 Mg1 I1 Mg2 1.24(6) . . . . N3 Mg1 I2 Mg2 130.0(2) . . . . N1 Mg1 I2 Mg2 -135.0(3) . . . . N2 Mg1 I2 Mg2 168.6(3) . . . . I1 Mg1 I2 Mg2 -1.23(6) . . . . I4 Mg2 I2 Mg1 -119.71(9) . . . . I1 Mg2 I2 Mg1 1.26(6) . . . . I3 Mg2 I2 Mg1 122.50(8) . . . . Mg3 Mg2 I2 Mg1 -177.98(12) . . . . I4 Mg2 I3 Mg3 -5.95(6) . . . . I1 Mg2 I3 Mg3 -125.71(9) . . . . I2 Mg2 I3 Mg3 121.59(9) . . . . N4 Mg3 I3 Mg2 -125.4(2) . . . . N6 Mg3 I3 Mg2 141.3(2) . . . . N5 Mg3 I3 Mg2 -177.9(3) . . . . I4 Mg3 I3 Mg2 5.84(6) . . . . I1 Mg2 I4 Mg3 124.84(8) . . . . I3 Mg2 I4 Mg3 5.87(6) . . . . I2 Mg2 I4 Mg3 -123.97(9) . . . . N4 Mg3 I4 Mg2 144.03(17) . . . . N6 Mg3 I4 Mg2 -147.69(17) . . . . N5 Mg3 I4 Mg2 176.53(16) . . . . I3 Mg3 I4 Mg2 -5.85(6) . . . . N3 Mg1 N1 N2 -2.3(3) . . . . I2 Mg1 N1 N2 -121.4(3) . . . . I1 Mg1 N1 N2 108.5(3) . . . . N3 Mg1 N1 C11 -175.2(8) . . . . N2 Mg1 N1 C11 -172.8(10) . . . . I2 Mg1 N1 C11 65.7(9) . . . . I1 Mg1 N1 C11 -64.3(8) . . . . C11 N1 N2 N3 179.8(4) . . . . Mg1 N1 N2 N3 3.5(4) . . . . C11 N1 N2 Mg1 176.3(5) . . . . N1 Mg1 N2 N3 -176.0(5) . . . . I2 Mg1 N2 N3 -69.7(4) . . . . I1 Mg1 N2 N3 98.9(3) . . . . N3 Mg1 N2 N1 176.0(5) . . . . I2 Mg1 N2 N1 106.3(3) . . . . I1 Mg1 N2 N1 -85.1(3) . . . . N1 N2 N3 C41 -172.8(4) . . . . Mg1 N2 N3 C41 -169.3(5) . . . . N1 N2 N3 Mg1 -3.5(4) . . . . N1 Mg1 N3 N2 2.3(3) . . . . I2 Mg1 N3 N2 140.0(3) . . . . I1 Mg1 N3 N2 -97.3(3) . . . . N1 Mg1 N3 C41 161.2(8) . . . . N2 Mg1 N3 C41 158.8(10) . . . . I2 Mg1 N3 C41 -61.1(8) . . . . I1 Mg1 N3 C41 61.5(8) . . . . N6 Mg3 N4 N5 -0.9(3) . . . . I3 Mg3 N4 N5 -120.2(3) . . . . I4 Mg3 N4 N5 112.2(3) . . . . Mg2 Mg3 N4 N5 157.6(3) . . . . N6 Mg3 N4 C61 -175.7(9) . . . . N5 Mg3 N4 C61 -174.8(10) . . . . I3 Mg3 N4 C61 65.0(9) . . . . I4 Mg3 N4 C61 -62.6(9) . . . . Mg2 Mg3 N4 C61 -17.2(10) . . . . C61 N4 N5 N6 178.5(5) . . . . Mg3 N4 N5 N6 1.3(4) . . . . C61 N4 N5 Mg3 177.2(5) . . . . N6 Mg3 N5 N4 178.5(5) . . . . I3 Mg3 N5 N4 103.1(4) . . . . I4 Mg3 N5 N4 -81.2(3) . . . . Mg2 Mg3 N5 N4 -70.7(7) . . . . N4 Mg3 N5 N6 -178.5(5) . . . . I3 Mg3 N5 N6 -75.4(4) . . . . I4 Mg3 N5 N6 100.4(3) . . . . Mg2 Mg3 N5 N6 110.8(6) . . . . N4 N5 N6 C91 -175.8(4) . . . . Mg3 N5 N6 C91 -174.5(5) . . . . N4 N5 N6 Mg3 -1.3(4) . . . . N4 Mg3 N6 N5 0.9(3) . . . . I3 Mg3 N6 N5 135.6(3) . . . . I4 Mg3 N6 N5 -97.0(3) . . . . Mg2 Mg3 N6 N5 -151.6(3) . . . . N4 Mg3 N6 C91 169.4(9) . . . . N5 Mg3 N6 C91 168.5(10) . . . . I3 Mg3 N6 C91 -55.8(9) . . . . I4 Mg3 N6 C91 71.5(8) . . . . Mg2 Mg3 N6 C91 16.9(10) . . . . N2 N1 C11 C12 142.5(5) . . . . Mg1 N1 C11 C12 -45.4(10) . . . . N2 N1 C11 C16 -40.3(7) . . . . Mg1 N1 C11 C16 131.8(7) . . . . C16 C11 C12 C13 1.9(8) . . . . N1 C11 C12 C13 179.1(5) . . . . C16 C11 C12 C21 176.2(5) . . . . N1 C11 C12 C21 -6.6(8) . . . . C11 C12 C13 C14 -2.1(8) . . . . C21 C12 C13 C14 -176.6(5) . . . . C12 C13 C14 C15 2.2(9) . . . . C13 C14 C15 C16 -2.0(9) . . . . C14 C15 C16 C11 1.7(8) . . . . C14 C15 C16 C31 180.0(5) . . . . C12 C11 C16 C15 -1.7(8) . . . . N1 C11 C16 C15 -178.7(5) . . . . C12 C11 C16 C31 -179.8(5) . . . . N1 C11 C16 C31 3.2(8) . . . . C11 C12 C21 C22 98.3(7) . . . . C13 C12 C21 C22 -87.3(7) . . . . C11 C12 C21 C26 -86.8(7) . . . . C13 C12 C21 C26 87.6(7) . . . . C26 C21 C22 C23 2.3(9) . . . . C12 C21 C22 C23 177.1(5) . . . . C26 C21 C22 C221 -178.8(5) . . . . C12 C21 C22 C221 -4.1(9) . . . . C21 C22 C23 C24 -2.4(10) . . . . C221 C22 C23 C24 178.8(6) . . . . C22 C23 C24 C25 3.4(10) . . . . C22 C23 C24 C241 -177.8(6) . . . . C23 C24 C25 C26 -4.4(10) . . . . C241 C24 C25 C26 176.7(6) . . . . C24 C25 C26 C21 4.4(9) . . . . C24 C25 C26 C261 -177.9(6) . . . . C22 C21 C26 C25 -3.2(9) . . . . C12 C21 C26 C25 -178.3(5) . . . . C22 C21 C26 C261 179.0(6) . . . . C12 C21 C26 C261 4.0(9) . . . . C15 C16 C31 C36 -73.1(7) . . . . C11 C16 C31 C36 105.0(6) . . . . C15 C16 C31 C32 102.1(6) . . . . C11 C16 C31 C32 -79.7(7) . . . . C36 C31 C32 C33 -0.4(8) . . . . C16 C31 C32 C33 -175.7(5) . . . . C36 C31 C32 C321 178.9(5) . . . . C16 C31 C32 C321 3.6(8) . . . . C31 C32 C33 C34 0.5(8) . . . . C321 C32 C33 C34 -178.8(5) . . . . C32 C33 C34 C35 -1.0(9) . . . . C32 C33 C34 C341 180.0(5) . . . . C33 C34 C35 C36 1.3(9) . . . . C341 C34 C35 C36 -179.6(6) . . . . C32 C31 C36 C35 0.7(8) . . . . C16 C31 C36 C35 176.0(5) . . . . C32 C31 C36 C361 178.6(5) . . . . C16 C31 C36 C361 -6.2(8) . . . . C34 C35 C36 C31 -1.2(9) . . . . C34 C35 C36 C361 -179.1(5) . . . . N2 N3 C41 C46 31.1(7) . . . . Mg1 N3 C41 C46 -126.0(7) . . . . N2 N3 C41 C42 -150.4(5) . . . . Mg1 N3 C41 C42 52.6(10) . . . . C46 C41 C42 C43 -1.6(8) . . . . N3 C41 C42 C43 179.8(5) . . . . C46 C41 C42 C51 177.0(5) . . . . N3 C41 C42 C51 -1.5(8) . . . . C41 C42 C43 C44 1.9(8) . . . . C51 C42 C43 C44 -176.8(5) . . . . C42 C43 C44 C45 -0.5(8) . . . . C43 C44 C45 C46 -1.1(8) . . . . C44 C45 C46 C41 1.4(8) . . . . C42 C41 C46 C45 0.0(8) . . . . N3 C41 C46 C45 178.5(5) . . . . C43 C42 C51 C52 69.9(6) . . . . C41 C42 C51 C52 -108.8(6) . . . . C43 C42 C51 C56 -103.9(6) . . . . C41 C42 C51 C56 77.5(7) . . . . C56 C51 C52 C53 0.1(8) . . . . C42 C51 C52 C53 -173.8(5) . . . . C56 C51 C52 C521 -179.4(5) . . . . C42 C51 C52 C521 6.6(8) . . . . C51 C52 C53 C54 0.8(8) . . . . C521 C52 C53 C54 -179.6(5) . . . . C52 C53 C54 C55 -1.8(8) . . . . C52 C53 C54 C541 178.9(5) . . . . C53 C54 C55 C56 2.1(8) . . . . C541 C54 C55 C56 -178.6(5) . . . . C52 C51 C56 C55 0.1(8) . . . . C42 C51 C56 C55 173.8(5) . . . . C52 C51 C56 C561 -177.0(5) . . . . C42 C51 C56 C561 -3.3(8) . . . . C54 C55 C56 C51 -1.3(8) . . . . C54 C55 C56 C561 175.9(5) . . . . N5 N4 C61 C62 150.8(5) . . . . Mg3 N4 C61 C62 -35.0(11) . . . . N5 N4 C61 C66 -32.2(8) . . . . Mg3 N4 C61 C66 142.1(7) . . . . C66 C61 C62 C63 1.9(10) . . . . N4 C61 C62 C63 179.0(5) . . . . C66 C61 C62 C71 -176.9(6) . . . . N4 C61 C62 C71 0.2(9) . . . . C61 C62 C63 C64 -1.3(10) . . . . C71 C62 C63 C64 177.5(6) . . . . C62 C63 C64 C65 1.5(12) . . . . C63 C64 C65 C66 -2.4(13) . . . . C64 C65 C66 C61 2.9(11) . . . . C64 C65 C66 C81 -176.3(8) . . . . C62 C61 C66 C65 -2.5(9) . . . . N4 C61 C66 C65 -179.4(6) . . . . C62 C61 C66 C81 176.6(6) . . . . N4 C61 C66 C81 -0.3(10) . . . . C61 C62 C71 C76 94.1(7) . . . . C63 C62 C71 C76 -84.7(7) . . . . C61 C62 C71 C72 -89.4(8) . . . . C63 C62 C71 C72 91.8(7) . . . . C76 C71 C72 C73 -0.2(8) . . . . C62 C71 C72 C73 -176.6(5) . . . . C76 C71 C72 C721 176.0(5) . . . . C62 C71 C72 C721 -0.4(8) . . . . C71 C72 C73 C74 -0.2(9) . . . . C721 C72 C73 C74 -176.4(6) . . . . C72 C73 C74 C75 0.0(9) . . . . C72 C73 C74 C741 -179.3(5) . . . . C73 C74 C75 C76 0.5(9) . . . . C741 C74 C75 C76 179.8(5) . . . . C74 C75 C76 C71 -0.9(9) . . . . C74 C75 C76 C761 177.4(6) . . . . C72 C71 C76 C75 0.7(8) . . . . C62 C71 C76 C75 177.2(5) . . . . C72 C71 C76 C761 -177.6(5) . . . . C62 C71 C76 C761 -1.1(8) . . . . C65 C66 C81 C86 95.4(7) . . . . C61 C66 C81 C86 -83.7(8) . . . . C65 C66 C81 C82 -78.0(8) . . . . C61 C66 C81 C82 102.9(7) . . . . C86 C81 C82 C83 -4.5(9) . . . . C66 C81 C82 C83 169.1(6) . . . . C86 C81 C82 C821 172.4(6) . . . . C66 C81 C82 C821 -14.0(9) . . . . C81 C82 C83 C84 1.8(10) . . . . C821 C82 C83 C84 -175.0(6) . . . . C82 C83 C84 C85 2.2(9) . . . . C82 C83 C84 C841 -176.6(5) . . . . C83 C84 C85 C86 -3.6(9) . . . . C841 C84 C85 C86 175.2(5) . . . . C82 C81 C86 C85 3.1(8) . . . . C66 C81 C86 C85 -170.3(5) . . . . C82 C81 C86 C861 -176.2(5) . . . . C66 C81 C86 C861 10.3(8) . . . . C84 C85 C86 C81 0.9(9) . . . . C84 C85 C86 C861 -179.7(5) . . . . N5 N6 C91 C96 30.9(7) . . . . Mg3 N6 C91 C96 -136.7(7) . . . . N5 N6 C91 C92 -152.7(5) . . . . Mg3 N6 C91 C92 39.7(11) . . . . C96 C91 C92 C93 -3.6(8) . . . . N6 C91 C92 C93 -180.0(5) . . . . C96 C91 C92 C101 -178.5(5) . . . . N6 C91 C92 C101 5.0(8) . . . . C91 C92 C93 C94 2.0(9) . . . . C101 C92 C93 C94 177.2(5) . . . . C92 C93 C94 C95 -0.9(9) . . . . C93 C94 C95 C96 1.3(10) . . . . C94 C95 C96 C91 -3.0(10) . . . . C92 C91 C96 C95 4.2(9) . . . . N6 C91 C96 C95 -179.5(5) . . . . C93 C92 C101 C102 -98.5(7) . . . . C91 C92 C101 C102 76.4(7) . . . . C93 C92 C101 C106 75.6(7) . . . . C91 C92 C101 C106 -109.5(6) . . . . C106 C101 C102 C103 -2.1(8) . . . . C92 C101 C102 C103 172.0(5) . . . . C106 C101 C102 C107 179.0(5) . . . . C92 C101 C102 C107 -6.9(9) . . . . C101 C102 C103 C104 0.3(9) . . . . C107 C102 C103 C104 179.2(6) . . . . C102 C103 C104 C105 2.0(10) . . . . C102 C103 C104 C110 -178.7(6) . . . . C103 C104 C105 C106 -2.5(10) . . . . C110 C104 C105 C106 178.2(6) . . . . C102 C101 C106 C105 1.7(8) . . . . C92 C101 C106 C105 -172.5(5) . . . . C102 C101 C106 C113 -178.7(5) . . . . C92 C101 C106 C113 7.1(8) . . . . C104 C105 C106 C101 0.7(9) . . . . C104 C105 C106 C113 -179.0(6) . . . . C101 C102 C107 C108 -121.3(7) . . . . C103 C102 C107 C108 59.8(8) . . . . C101 C102 C107 C109 114.7(6) . . . . C103 C102 C107 C109 -64.2(8) . . . . C105 C104 C110 C111 79.7(12) . . . . C103 C104 C110 C111 -99.6(10) . . . . C105 C104 C110 C112 -115.6(10) . . . . C103 C104 C110 C112 65.1(12) . . . . C101 C106 C113 C115 -113.6(6) . . . . C105 C106 C113 C115 66.1(7) . . . . C101 C106 C113 C114 122.3(6) . . . . C105 C106 C113 C114 -58.1(7) . . . . C51 C52 C521 C523 -114.8(6) . . . . C53 C52 C521 C523 65.7(7) . . . . C51 C52 C521 C522 121.0(6) . . . . C53 C52 C521 C522 -58.6(7) . . . . C55 C54 C541 C543 93.0(7) . . . . C53 C54 C541 C543 -87.7(7) . . . . C55 C54 C541 C542 -142.1(6) . . . . C53 C54 C541 C542 37.1(8) . . . . C51 C56 C561 C562 -135.7(6) . . . . C55 C56 C561 C562 47.2(7) . . . . C51 C56 C561 C563 99.3(7) . . . . C55 C56 C561 C563 -77.8(7) . . . . 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 2 0 0 748404.00 755776.31 9527.80 o 4 0 0 9822.33 7008.92 2050.67 o 6 0 0 719869.13 703782.31 12224.36 o 8 0 0 919.97 2155.73 3693.21 o 10 0 0 24834.11 23033.11 4882.29 o 12 0 0 55876.16 54770.80 5510.87 o 14 0 0 151894.91 157275.88 11680.18 o 16 0 0 98678.84 107426.85 11340.13 o 18 0 0 9733.48 -932.76 6529.29 o 20 0 0 4154.32 613.43 8117.50 o 22 0 0 22218.26 34768.26 13436.72 o 24 0 0 57.02 -3680.60 9596.46 o 26 0 0 7623.79 20398.78 13819.07 o 2 1 0 388671.97 384855.78 7923.12 o 4 1 0 3642.71 2857.55 970.12 o 6 1 0 10590.96 9086.56 1615.65 o 8 1 0 178964.94 163112.27 6120.07 o 10 1 0 1539.66 675.23 2105.32 o 12 1 0 53248.86 59761.63 3671.59 o 14 1 0 196506.72 195010.95 9050.00 o 16 1 0 1365.13 1821.86 3218.24 o 18 1 0 7118.13 11936.75 8483.04 o 20 1 0 5528.88 9031.16 6744.23 o 22 1 0 26.47 4290.54 6700.55 o 24 1 0 201.49 4104.42 7332.24 o 26 1 0 83.09 15368.37 9017.56 o 0 2 0 114184.78 39803.07 54190.17 o 2 2 0 102.02 115.28 462.43 o 4 2 0 13338.84 13601.68 1370.88 o 6 2 0 174.34 21.81 1060.92 o 8 2 0 1155.02 439.36 1227.72 o 10 2 0 855.43 201.94 1361.15 o 12 2 0 2063.64 1378.25 1551.53 o 14 2 0 50029.95 50322.21 5501.63 o 16 2 0 6025.29 6943.42 3767.72 o 18 2 0 1376.18 5827.62 7407.43 o 20 2 0 7560.75 11204.66 7005.78 o 22 2 0 874.06 671.46 5984.66 o 24 2 0 378.13 1245.24 7184.69 o 26 2 0 2361.26 -222.62 7973.81 o 2 3 0 38090.77 40494.41 1463.61 o 4 3 0 830505.31 796652.13 43140.63 o 6 3 0 128.17 759.60 1025.65 o 8 3 0 32527.98 35282.84 2517.98 o 10 3 0 5449.05 5008.27 1542.25 o 12 3 0 24695.37 24660.40 2784.20 o 14 3 0 20101.46 17850.89 3371.25 o 16 3 0 21392.66 8426.36 4159.62 o 18 3 0 1567.85 -491.59 8041.87 o 20 3 0 91.47 -2924.37 5445.93 o 22 3 0 7171.25 10280.76 7126.19 o 24 3 0 787.76 -3071.37 8987.23 o 26 3 0 4.77 3138.60 11159.46 o 0 4 0 41492.34 39696.74 4596.55 o 2 4 0 37808.47 41288.73 2408.92 o 4 4 0 124729.15 113237.86 13775.54 o 6 4 0 32345.50 31008.51 2178.93 o 8 4 0 6112.74 7219.78 1809.49 o 10 4 0 53318.44 55685.71 2703.95 o 12 4 0 8577.74 7722.47 2050.50 o 14 4 0 600.65 -1351.35 2250.27 o 16 4 0 6583.17 6281.51 5574.21 o 18 4 0 5349.69 -382.35 8457.83 o 20 4 0 1367.08 5768.80 7613.30 o 22 4 0 1003.63 1873.92 8415.81 o 24 4 0 3742.47 9180.50 10516.61 o 26 4 0 3220.67 9398.99 11268.70 o 2 5 0 33972.70 34305.81 3518.84 o 4 5 0 57565.84 59347.41 2084.16 o 6 5 0 11615.98 9153.59 1552.57 o 8 5 0 24382.81 24680.26 2455.68 o 10 5 0 9099.25 9754.41 1794.49 o 12 5 0 1367.38 1833.62 1737.48 o 14 5 0 1236.19 1965.38 2550.33 o 16 5 0 20786.21 25265.98 5836.54 o 20 5 0 736.54 -193.27 7504.06 o 22 5 0 18013.67 18071.09 10625.85 o 24 5 0 342.88 -2722.64 8520.85 o 26 5 0 19.09 1042.00 10096.45 o 0 6 0 48914.45 41591.66 5747.79 o 2 6 0 11921.65 12003.38 2221.82 o 4 6 0 34764.05 36778.02 2057.95 o 6 6 0 170962.98 174241.02 4398.17 o 8 6 0 60052.67 63019.26 3355.82 o 10 6 0 45020.78 47615.69 3737.55 o 12 6 0 20833.43 20048.81 2983.05 o 14 6 0 554.75 -1775.58 2553.00 o 16 6 0 21937.55 21774.92 8235.14 o 18 6 0 1308.71 -228.18 5037.39 o 20 6 0 5641.94 1121.83 7062.89 o 22 6 0 23800.06 15877.86 10314.93 o 24 6 0 680.73 -852.93 8802.36 o 26 6 0 74.47 609.23 9974.60 o 2 7 0 549146.81 589118.75 13814.21 o 4 7 0 50552.28 52963.25 2267.46 o 6 7 0 200284.23 197614.81 4073.46 o 8 7 0 1347261.63 1377719.50 26025.60 o 10 7 0 11022.14 10143.12 2414.25 o 12 7 0 17141.13 16818.29 3187.17 o 14 7 0 133791.78 132679.34 8287.37 o 16 7 0 19711.28 17100.16 6529.70 o 18 7 0 7080.01 7686.14 5576.09 o 20 7 0 10887.26 11440.96 8310.77 o 22 7 0 18349.56 23982.75 10932.57 o 24 7 0 9119.02 3693.21 9306.55 o 26 7 0 0.22 3697.41 10104.85 o 0 8 0 479494.75 473205.84 13032.66 o 2 8 0 5529.83 4248.00 1702.74 o 4 8 0 6655.71 6195.93 1405.51 o 6 8 0 549686.06 548118.44 19306.55 o 8 8 0 1013.88 1879.01 1541.21 o 10 8 0 43796.46 50545.44 3919.81 o 12 8 0 10267.51 13435.43 2940.16 o 14 8 0 32329.56 32414.75 5281.00 o 16 8 0 43434.21 38960.57 8527.00 o 18 8 0 182.37 -1699.23 4390.86 o 20 8 0 28290.97 21066.83 7478.48 o 22 8 0 14777.49 13793.86 9604.86 o 24 8 0 2820.13 1117.63 8478.83 o 2 9 0 6.99 617.23 1674.33 o 4 9 0 2556.70 1102.00 1182.03 o 6 9 0 30819.37 34045.68 2273.96 o 8 9 0 203.17 730.96 1403.76 o 10 9 0 6470.90 9860.68 3038.73 o 12 9 0 23029.75 25752.45 3574.75 o 14 9 0 5539.97 8012.02 4369.18 o 16 9 0 1179.53 6225.44 5370.79 o 18 9 0 2386.12 449.07 4870.00 o 20 9 0 4.29 2667.46 5432.11 o 22 9 0 370.19 4506.81 6444.24 o 24 9 0 2342.44 16.81 8567.07 o 0 10 0 132214.14 132089.17 5111.21 o 2 10 0 115656.29 123941.67 3836.85 o 4 10 0 159627.97 158030.80 4049.50 o 6 10 0 142667.39 146707.63 3907.50 o 8 10 0 5548.37 8452.58 2218.54 o 10 10 0 8582.45 7150.80 2721.15 o 12 10 0 1879.43 1112.59 2625.69 o 14 10 0 19856.32 15130.37 5002.76 o 16 10 0 942.15 -957.34 3555.73 o 18 10 0 3850.60 1660.33 4719.95 o 20 10 0 26879.54 26834.73 7656.98 o 22 10 0 3861.25 932.60 5850.33 o 24 10 0 986.54 5799.27 7129.34 o 2 11 0 20030.57 22879.94 2270.99 o 4 11 0 3706.34 4317.17 1900.85 o 6 11 0 9236.09 7882.17 2063.02 o 8 11 0 27690.39 31056.98 2563.56 o 10 11 0 23702.25 24389.24 3713.10 o 12 11 0 8570.03 8211.19 3231.78 o 14 11 0 1073.25 1922.37 3025.60 o 16 11 0 21054.36 16263.23 5612.53 o 18 11 0 19100.94 18954.66 6271.26 o 20 11 0 18.10 2154.59 5428.57 o 22 11 0 29.06 -1050.23 5812.21 o 24 11 0 361.76 3522.72 7049.82 o 0 12 0 31503.59 34235.63 3454.27 o 2 12 0 2307.03 1515.27 1414.39 o 4 12 0 22506.84 21199.61 3139.45 o 6 12 0 7889.56 6746.05 1932.73 o 8 12 0 278.21 -443.32 1987.35 o 10 12 0 5793.07 7121.73 2144.61 o 12 12 0 9408.72 9103.63 2726.89 o 14 12 0 45323.11 46434.23 5724.71 o 16 12 0 3278.80 3269.38 6888.53 o 18 12 0 7276.60 2277.60 4916.73 o 20 12 0 749.60 -1571.32 5031.02 o 22 12 0 224.85 -3974.13 5309.53 o 24 12 0 1810.18 3324.44 6836.72 o 2 13 0 2027.56 1724.99 1678.35 o 4 13 0 6724.77 7823.28 2589.00 o 6 13 0 424.25 907.79 1545.72 o 8 13 0 14182.44 12289.83 2918.15 o 10 13 0 15244.13 9976.24 3617.48 o 12 13 0 1.08 -909.19 2458.48 o 14 13 0 27445.13 25160.58 4637.41 o 16 13 0 2299.61 2369.35 4208.66 o 18 13 0 2011.69 1300.29 4516.26 o 20 13 0 177.47 1123.10 5263.62 o 22 13 0 622.97 3353.58 6018.05 o 24 13 0 1814.58 -5812.65 5844.39 o 0 14 0 541714.44 541700.44 15076.44 o 2 14 0 11105.67 11916.77 2223.43 o 4 14 0 2148.87 2975.04 2238.10 o 6 14 0 113130.52 118000.90 5515.74 o 8 14 0 6368.93 5341.34 2604.81 o 10 14 0 20230.96 20376.86 4225.98 o 12 14 0 4476.20 4006.81 4267.09 o 14 14 0 35107.57 35233.91 4347.02 o 16 14 0 51611.08 60863.62 6431.95 o 18 14 0 621.42 1109.19 4449.86 o 20 14 0 5536.25 5556.20 5325.03 o 22 14 0 5419.70 201.43 5784.25 o 2 15 0 175385.94 169802.88 5293.11 o 4 15 0 34127.52 36053.87 4087.96 o 6 15 0 5806.31 5507.92 2878.79 o 8 15 0 112443.85 113669.89 5718.41 o 10 15 0 320.76 -289.01 2757.75 o 12 15 0 7052.22 8501.60 4484.09 o 14 15 0 47652.75 68355.57 9896.41 o 16 15 0 11782.05 13572.14 3971.81 o 18 15 0 3478.81 596.43 4167.95 o 20 15 0 5393.03 3988.02 5115.04 o 22 15 0 8003.09 8166.30 5918.43 o 0 16 0 3540.85 4903.42 3345.18 o 2 16 0 29332.36 30573.57 3041.00 o 4 16 0 23302.37 28339.95 3960.78 o 6 16 0 1437.39 2918.76 2759.25 o 8 16 0 1797.52 3872.96 3345.64 o 10 16 0 56140.54 53292.20 5122.13 o 12 16 0 3255.17 704.86 4052.50 o 14 16 0 101.26 -400.85 4377.54 o 16 16 0 2077.28 2803.35 5831.51 o 18 16 0 1522.88 -768.89 8289.76 o 20 16 0 299.47 870.16 4225.90 o 22 16 0 1717.39 -3203.48 4625.56 o 2 17 0 28446.20 32001.53 3449.56 o 4 17 0 29058.85 27315.50 4118.19 o 6 17 0 9094.24 8760.42 3348.80 o 8 17 0 6331.33 5131.21 3825.64 o 10 17 0 26265.45 26574.76 3961.85 o 12 17 0 115540.74 123307.32 8491.70 o 14 17 0 34576.65 39818.12 7094.11 o 16 17 0 257.50 -2093.31 5279.63 o 18 17 0 3783.41 10256.59 7427.37 o 20 17 0 163.37 -1420.14 9071.26 o 0 18 0 98158.48 96158.63 8908.56 o 2 18 0 31816.15 28688.18 3149.27 o 4 18 0 597.53 2746.70 2827.56 o 6 18 0 1183.23 1376.18 3062.79 o 8 18 0 81.03 2455.79 3497.53 o 10 18 0 10091.50 9287.27 4281.67 o 12 18 0 28.74 -1735.79 3497.35 o 14 18 0 5432.08 6334.71 5003.26 o 16 18 0 590.39 -2796.19 5406.65 o 18 18 0 132.41 5509.05 6942.92 o 20 18 0 1559.31 -1563.00 9369.57 o 2 19 0 5402.30 4080.75 2275.32 o 4 19 0 4621.92 4529.50 3099.43 o 6 19 0 184.65 389.20 2963.20 o 8 19 0 805.43 -278.56 3519.80 o 10 19 0 8637.34 11204.49 4680.54 o 12 19 0 232.11 2226.36 4779.65 o 14 19 0 746.66 -1342.41 4317.71 o 16 19 0 4856.67 7316.22 5546.05 o 18 19 0 2239.10 4465.95 6888.66 o 20 19 0 244.36 6775.15 7904.11 o 0 20 0 2139.35 5297.40 4859.88 o 2 20 0 6444.24 4187.81 3056.13 o 4 20 0 3170.70 5007.50 3180.22 o 6 20 0 7.27 3698.02 3345.29 o 8 20 0 3595.00 5513.61 4023.88 o 10 20 0 2222.93 914.97 4630.24 o 12 20 0 238.77 460.06 5551.12 o 14 20 0 5631.53 4356.34 6958.18 o 16 20 0 185.24 -2339.56 4945.19 o 18 20 0 13.27 -1571.17 6317.73 o 2 21 0 6146.90 6467.06 2974.53 o 4 21 0 7910.67 4040.87 3285.28 o 6 21 0 8734.12 5633.69 3842.30 o 8 21 0 60560.73 58155.30 7098.36 o 10 21 0 980.16 -2482.55 3755.06 o 12 21 0 1135.14 34.42 5649.68 o 14 21 0 2480.85 7018.00 6936.47 o 16 21 0 23.77 -567.17 6964.50 o 18 21 0 1155.04 -2575.81 6085.71 o 0 22 0 56946.88 56015.19 9871.67 o 2 22 0 2447.45 2611.35 2945.57 o 4 22 0 956.72 -1184.11 2945.05 o 6 22 0 44299.93 43204.93 5945.90 o 8 22 0 11000.83 11771.23 4636.94 o 10 22 0 13231.92 11052.38 5211.50 o 12 22 0 6037.75 6775.57 6319.33 o 14 22 0 2387.19 -1016.03 6262.31 o 16 22 0 8725.54 12716.24 8547.31 o 2 23 0 14438.93 12101.61 5459.85 o 4 23 0 12325.49 10585.65 3699.52 o 6 23 0 2939.82 2190.48 3619.44 o 8 23 0 1014.68 688.10 3929.37 o 10 23 0 7120.19 9439.21 5247.77 o 12 23 0 2452.80 5355.77 6380.46 o 14 23 0 2736.49 6831.58 7258.84 o 16 23 0 2108.48 6235.86 7759.39 o 0 24 0 69.66 -1710.15 4579.79 o 2 24 0 1843.89 1075.72 4702.93 o 4 24 0 12460.73 11365.93 6024.30 o 6 24 0 8123.57 7504.93 4601.19 o 8 24 0 1043.76 -77.63 4443.44 o 10 24 0 2390.23 2155.19 4923.16 o 12 24 0 1.33 -3183.72 5596.75 o 14 24 0 2549.38 -1813.87 6470.07 o 2 25 0 4.73 -2881.46 4383.92 o 4 25 0 33.43 -108.22 5038.45 o 6 25 0 2999.78 692.99 4103.06 o 8 25 0 9265.35 3731.88 4781.20 o 10 25 0 3043.34 4832.22 5371.92 o 12 25 0 5211.42 1749.80 6278.29 o 0 26 0 4303.73 2133.08 4999.51 o 2 26 0 86.10 -2047.70 4791.10 o 4 26 0 1154.59 8738.56 6680.66 o 6 26 0 531.78 1692.93 4082.81 o 8 26 0 273.22 -3717.71 4304.85 o 10 26 0 205.73 -2399.09 4978.40 o 12 26 0 670.90 3984.88 6602.76 o 2 27 0 153.27 -391.04 4930.88 o 4 27 0 1143.94 922.55 6469.52 o 6 27 0 321.35 -3526.72 6558.30 o 8 27 0 998.78 212.86 4489.44 o 10 27 0 28.67 1437.05 5269.05 o 0 28 0 5856.33 4911.67 13239.25 o 2 28 0 97.11 2318.84 5458.88 o 4 28 0 136.94 4457.32 6828.73 o 6 28 0 823.37 2287.68 7010.16 o 2 29 0 10522.42 6510.86 6421.41 o 2 1 1 516491.25 451955.75 30138.16 o 3 1 1 98.73 94.38 485.83 o 4 1 1 2107.89 1750.86 529.12 o 5 1 1 13906.63 12103.38 1224.25 o 6 1 1 67188.80 55074.81 4440.32 o 7 1 1 18931.28 16307.08 1594.09 o 8 1 1 324827.16 300133.88 8106.75 o 9 1 1 2.74 -143.03 1322.23 o 10 1 1 11049.99 12807.85 1914.40 o 11 1 1 453.51 1232.06 1324.51 o 12 1 1 86180.06 84339.13 3396.82 o 13 1 1 9819.82 11551.09 2339.81 o 14 1 1 179950.61 174672.55 6447.00 o 15 1 1 1521.93 1848.32 2091.76 o 16 1 1 10352.45 12426.24 2790.34 o 17 1 1 1110.84 1404.10 2891.18 o 18 1 1 409.12 -2571.82 3193.16 o 19 1 1 125.12 2063.55 5449.00 o 20 1 1 2164.29 1001.11 4884.98 o 21 1 1 3278.13 -1155.19 4153.72 o 22 1 1 11191.65 9353.92 5240.16 o 23 1 1 16.57 972.01 4618.96 o 24 1 1 1403.56 -1943.83 4659.11 o 25 1 1 420.81 -1023.34 5005.46 o 26 1 1 48.89 3264.25 5576.94 o 0 2 1 1021933.56 1056185.88 17162.63 o 1 2 1 14728.06 14768.72 876.87 o 2 2 1 11364.93 11234.40 631.83 o 3 2 1 6901.71 5591.61 649.75 o 4 2 1 65511.86 64825.57 1772.32 o 5 2 1 47479.68 46177.40 1627.99 o 6 2 1 160192.81 154445.69 2728.45 o 7 2 1 243.72 1457.70 1034.07 o 8 2 1 10066.71 8441.66 1620.95 o 9 2 1 106.46 -102.85 956.13 o 10 2 1 215.54 -31.86 992.05 o 11 2 1 1034.33 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20 31 4518.31 6367.39 3082.28 o 2 20 31 1718.23 1270.57 2807.79 o 3 20 31 272.81 831.49 3296.87 o 4 20 31 2998.46 3266.48 3468.90 o 5 20 31 478.21 2481.07 3052.81 o 6 20 31 2002.61 3497.62 3115.86 o 7 20 31 613.47 1900.95 3252.98 o 8 20 31 2024.84 2141.73 3372.67 o 9 20 31 3443.16 1885.40 3522.92 o 10 20 31 2771.54 3219.88 4212.87 o 11 20 31 34.35 -1844.97 4037.24 o 1 21 31 1106.03 848.51 2943.20 o 2 21 31 5665.74 7967.08 3724.62 o 3 21 31 1401.35 1688.76 3381.93 o 4 21 31 3801.38 762.00 3425.18 o 5 21 31 131.98 -1790.67 3782.18 o 6 21 31 206.93 585.24 3184.65 o 7 21 31 3915.82 4827.39 3797.03 o 8 21 31 3831.15 4874.61 3535.35 o 9 21 31 1377.53 2608.49 3500.91 o 0 22 31 1209.43 556.16 4155.90 o 1 22 31 51.68 543.51 2843.14 o 2 22 31 1610.31 2163.09 3671.70 o 3 22 31 286.53 -3028.82 3255.64 o 4 22 31 168.80 1293.71 3522.42 o 5 22 31 63.42 1993.75 3918.80 o 6 22 31 900.17 1766.50 4021.91 o 7 22 31 5.10 -2678.06 3178.72 o 1 23 31 1094.26 7249.87 3814.56 o 2 23 31 7314.40 7860.93 3989.72 o 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32 2981.69 6077.51 3073.31 o 15 2 32 2000.53 57.53 2851.76 o 16 2 32 288.46 -1568.09 2939.25 o 17 2 32 2667.70 1416.59 3497.68 o 18 2 32 0.23 -2587.66 3364.69 o 19 2 32 1088.47 2745.81 3765.69 o 20 2 32 2314.76 -419.28 3802.87 o 21 2 32 300.35 -3015.78 4654.96 o 1 3 32 24.22 -1339.95 1339.95 o 2 3 32 1038.77 1002.20 1438.55 o 3 3 32 1995.41 2174.91 1519.81 o 4 3 32 101.72 -1193.53 1512.37 o 5 3 32 660.63 1594.31 1550.77 o 6 3 32 10584.77 10640.43 2044.05 o 7 3 32 1368.47 3347.92 1966.46 o 8 3 32 38404.17 37589.53 3179.13 o 9 3 32 3884.89 5485.43 2381.22 o 10 3 32 1211.47 628.75 2346.87 o 11 3 32 52.69 2235.77 2583.12 o 12 3 32 3335.51 4207.52 2925.26 o 13 3 32 668.06 2904.15 2950.18 o 14 3 32 157.09 468.12 2797.45 o 15 3 32 687.76 1651.76 2960.41 o 16 3 32 1210.66 1185.99 3181.71 o 17 3 32 554.81 -1963.47 3333.32 o 18 3 32 1208.80 1749.66 3658.24 o 19 3 32 2221.28 952.28 3656.58 o 20 3 32 150.86 -2090.75 3613.89 o 0 4 32 14011.28 13346.88 2726.70 o 1 4 32 2405.67 2796.28 1522.89 o 2 4 32 56.07 -172.37 1362.53 o 3 4 32 2758.56 2287.51 1496.33 o 4 4 32 3270.56 3623.20 1791.98 o 5 4 32 3670.19 2671.51 1782.45 o 6 4 32 2735.28 2378.09 1869.94 o 7 4 32 1376.42 1870.96 1952.43 o 8 4 32 262.87 1133.42 2018.53 o 9 4 32 933.56 1075.93 2163.63 o 10 4 32 132.00 452.93 2384.62 o 11 4 32 18.69 -525.81 2327.06 o 12 4 32 693.61 -1779.16 2531.67 o 13 4 32 50.85 1627.65 2674.85 o 14 4 32 6856.25 6030.57 3196.64 o 15 4 32 1953.86 2370.24 3023.51 o 16 4 32 3652.35 3624.74 3412.14 o 17 4 32 239.78 -296.88 3122.14 o 18 4 32 3.67 -1575.21 3376.54 o 19 4 32 101.28 -2072.47 3469.21 o 20 4 32 48.56 1536.25 3928.78 o 1 5 32 4383.48 3833.19 1567.67 o 2 5 32 4691.92 5877.36 1533.33 o 3 5 32 131.42 37.18 1505.36 o 4 5 32 6231.88 6233.48 1971.37 o 5 5 32 11.91 732.63 1728.73 o 6 5 32 82.12 818.77 1805.19 o 7 5 32 719.69 -1292.60 1800.63 o 8 5 32 5451.68 4740.63 2254.04 o 9 5 32 179.91 -419.88 2173.29 o 10 5 32 4291.31 4277.77 2469.73 o 11 5 32 23.80 186.12 2449.66 o 12 5 32 3869.53 1797.08 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7 32 138806.61 142199.13 3881.89 o 3 7 32 6171.52 5697.05 1723.70 o 4 7 32 17.63 476.55 1625.88 o 5 7 32 4754.12 5647.19 2012.80 o 6 7 32 23478.37 24368.70 2763.62 o 7 7 32 16891.67 14820.05 2519.02 o 8 7 32 74464.58 83391.95 4318.75 o 9 7 32 2222.31 1169.09 2175.53 o 10 7 32 1246.59 1117.17 2427.48 o 11 7 32 1770.36 3214.80 2620.81 o 12 7 32 34468.36 32531.25 3972.91 o 13 7 32 19331.43 19128.80 3701.02 o 14 7 32 52526.93 54056.57 5500.07 o 15 7 32 1576.14 -183.82 3218.25 o 16 7 32 1441.99 1828.61 3456.28 o 17 7 32 2244.19 -47.14 3224.66 o 18 7 32 1289.09 2157.52 3271.72 o 19 7 32 27.99 3906.92 3876.11 o 20 7 32 617.90 -2.25 3692.20 o 0 8 32 179953.59 179390.33 6757.06 o 1 8 32 20191.49 19047.20 2370.43 o 2 8 32 3965.54 5906.92 1789.57 o 3 8 32 4375.97 4588.61 1658.21 o 4 8 32 270.47 1116.67 1676.49 o 5 8 32 4540.96 5399.58 1870.02 o 6 8 32 23062.19 23325.31 2592.42 o 7 8 32 21467.91 22131.96 2738.07 o 8 8 32 867.18 264.92 1897.78 o 9 8 32 7915.00 7119.73 2300.03 o 10 8 32 4544.22 3021.77 2291.31 o 11 8 32 1021.29 -79.51 2193.59 o 12 8 32 3628.90 341.08 2435.74 o 13 8 32 265.95 2051.51 2578.45 o 14 8 32 9602.81 13836.79 3592.67 o 15 8 32 7854.19 11239.65 3672.21 o 16 8 32 11132.20 13075.95 3862.42 o 17 8 32 790.30 1604.28 3518.02 o 18 8 32 281.30 1358.03 3593.23 o 19 8 32 88.49 1132.18 5330.98 o 1 9 32 710.27 -320.83 1693.99 o 2 9 32 1674.20 1690.11 1796.43 o 3 9 32 233.45 -457.38 1612.89 o 4 9 32 881.23 2059.52 1908.60 o 5 9 32 16294.15 17846.81 2312.97 o 6 9 32 1973.50 2497.25 1898.17 o 7 9 32 430.75 -352.82 1865.53 o 8 9 32 526.75 1110.16 1885.97 o 9 9 32 23.35 -791.84 1908.01 o 10 9 32 256.26 -554.83 2096.45 o 11 9 32 3412.07 3438.10 2316.76 o 12 9 32 5463.72 5325.57 2515.69 o 13 9 32 774.69 1230.29 2472.99 o 14 9 32 61.97 -2582.66 2582.66 o 15 9 32 1978.95 -1491.80 3614.09 o 16 9 32 634.49 -1244.61 4664.14 o 17 9 32 508.80 -47.85 4719.07 o 18 9 32 925.84 2398.79 5054.76 o 19 9 32 6.06 -2074.19 4915.71 o 0 10 32 89985.34 88931.88 5426.48 o 1 10 32 11296.46 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