#------------------------------------------------------------------------------ #$Date: 2019-06-04 07:09:54 +0300 (Tue, 04 Jun 2019) $ #$Revision: 215687 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/12/1551202.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_1551202 loop_ _publ_author_name 'Nandi, Shyamapada' 'De Luna, Phil' 'Maity, Rahul' 'Chakraborty, Debanjan' 'Daff, Thomas Duncan' 'Burns, Thomas Daniel' 'Woo, Tom K.' 'Ramanathan, Vaidhyanathan' _publ_section_title ; Imparting Gas Selective and Pressure Dependent Porosity into a Non-Porous Solid via Coordination Flexibility ; _journal_name_full 'Materials Horizons' _journal_paper_doi 10.1039/C9MH00133F _journal_year 2019 _chemical_formula_moiety 'C27 H23 Mg2 N5 O9' _chemical_formula_sum 'C27 H23 Mg2 N5 O9' _chemical_formula_weight 610.12 _chemical_name_common 'Magnesium isonicotinate' _chemical_name_systematic ; 'Magnesium 4-pyridine carboxylate' ; _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _audit_update_record ; 2019-01-23 deposited with the CCDC. 2019-06-03 downloaded from the CCDC. ; _cell_angle_alpha 90.00 _cell_angle_beta 100.8430(19) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 9.8763(6) _cell_length_b 13.0177(9) _cell_length_c 10.6775(7) _cell_measurement_reflns_used 4543 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 72.05 _cell_measurement_theta_min 4.22 _cell_volume 1348.26(15) _computing_cell_refinement 'SHELXTL Suite' _computing_data_collection 'Bruker APEXII' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Diamond 3.0' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.968 _diffrn_measured_fraction_theta_max 0.968 _diffrn_measurement_device_type 'D8-Venture -Photon100' _diffrn_measurement_method 'APEX II' _diffrn_radiation_monochromator Micro-focus _diffrn_radiation_source Micro-focus _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0269 _diffrn_reflns_av_sigmaI/netI 0.0248 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 17875 _diffrn_reflns_theta_full 72.05 _diffrn_reflns_theta_max 72.05 _diffrn_reflns_theta_min 4.22 _exptl_absorpt_coefficient_mu 1.374 _exptl_absorpt_correction_T_max 0.7536 _exptl_absorpt_correction_T_min 0.7123 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS,2008 _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 1.503 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Cube _exptl_crystal_F_000 632 _exptl_crystal_size_max 0.07 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.07 _refine_diff_density_max 0.918 _refine_diff_density_min -0.855 _refine_diff_density_rms 0.079 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.43(10) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 391 _refine_ls_number_reflns 4543 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.044 _refine_ls_R_factor_all 0.0514 _refine_ls_R_factor_gt 0.0502 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0846P)^2^+1.3028P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1362 _refine_ls_wR_factor_ref 0.1380 _reflns_number_gt 4410 _reflns_number_total 4543 _reflns_threshold_expression >2sigma(I) _cod_data_source_file c9mh00133f2.cif _cod_data_source_block sn_574data_0m_a _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas ; _cod_original_sg_symbol_H-M P2(1) _cod_database_code 1551202 _shelxl_version_number 2014-3 _shelx_res_file ; TITL SN_574data_0m in P2(1) CELL 1.54178 9.8763 13.0177 10.6775 90.000 100.843 90.000 ZERR 2.00 0.00060 0.00090 0.00070 0.0000 0.0019 0.0000 LATT -1 SYMM -X, 1/2+Y, -Z SFAC C H N O Mg UNIT 54 46 10 18 4 L.S. 30 ACTA BOND $H FMAP 2 PLAN 20 twin FREE C101 C103 FREE C102 C103 WGHT 0.084600 1.302800 BASF 0.42823 FVAR 0.670950 0.600630 TEMP -173.000 Mg1 5 1.122928 0.585864 0.751468 11.000000 0.007680 = 0.006790 0.009810 0.000010 0.002880 -0.000110 Mg2 5 0.626483 0.586781 0.748946 11.000000 0.007670 = 0.007160 0.009590 0.000600 0.002870 0.001320 C1 1 0.841485 0.677774 0.597486 11.000000 0.011740 = 0.008680 0.006620 0.000640 -0.002420 0.002610 C2 1 0.850137 0.769093 0.508511 11.000000 0.009060 = 0.015670 0.011010 0.000280 0.002240 0.002490 C3 1 0.970331 0.794040 0.466673 11.000000 0.012880 = 0.015900 0.018730 0.005410 0.001240 0.002450 AFIX 43 H3 2 1.050443 0.752755 0.489885 11.000000 -1.200000 AFIX 0 C4 1 0.972459 0.880403 0.390123 11.000000 0.011270 = 0.016300 0.021680 0.005290 0.005020 -0.000660 AFIX 43 H4 2 1.055426 0.896502 0.361548 11.000000 -1.200000 AFIX 0 C5 1 0.745148 0.916222 0.392120 11.000000 0.010120 = 0.016340 0.017420 0.001810 0.002020 0.002670 AFIX 43 H5 2 0.665747 0.957581 0.365247 11.000000 -1.200000 AFIX 0 C6 1 0.734700 0.831128 0.468819 11.000000 0.010930 = 0.017530 0.014480 0.000670 0.005020 -0.000860 AFIX 43 H6 2 0.649729 0.815425 0.493921 11.000000 -1.200000 AFIX 0 C7 1 0.906661 0.492048 0.904269 11.000000 0.006530 = 0.009800 0.010630 -0.004310 0.003680 -0.005570 C8 1 0.902019 0.401930 0.991582 11.000000 0.012800 = 0.004660 0.010140 -0.001370 0.003460 -0.004140 C9 1 0.779158 0.374687 1.029210 11.000000 0.011360 = 0.014210 0.016230 0.002770 0.004840 0.001470 AFIX 43 H9 2 0.698255 0.414840 1.004274 11.000000 -1.200000 AFIX 0 C10 1 0.777648 0.287737 1.103796 11.000000 0.010180 = 0.014880 0.017970 0.001690 0.005170 -0.000430 AFIX 43 H10 2 0.693298 0.268530 1.127798 11.000000 -1.200000 AFIX 0 C11 1 1.007982 0.258378 1.109563 11.000000 0.013350 = 0.014070 0.018310 0.003880 0.003650 0.001430 AFIX 43 H11 2 1.088619 0.218921 1.138950 11.000000 -1.200000 AFIX 0 C12 1 1.017836 0.342836 1.033739 11.000000 0.012800 = 0.015490 0.019010 0.002450 0.005790 -0.001030 AFIX 43 H12 2 1.103352 0.360179 1.010755 11.000000 -1.200000 AFIX 0 C13 1 0.404941 0.492734 0.897647 11.000000 0.010020 = 0.010550 0.010380 -0.004180 0.003980 -0.004730 C14 1 0.395534 0.400015 0.980775 11.000000 0.010530 = 0.007780 0.017630 0.001710 0.004810 -0.004080 C15 1 0.391312 0.409790 1.107890 11.000000 0.022150 = 0.011850 0.018000 -0.000590 0.003280 -0.000770 AFIX 43 H15 2 0.392356 0.475923 1.145680 11.000000 -1.200000 AFIX 0 C16 1 0.385515 0.322396 1.180652 11.000000 0.020850 = 0.016330 0.015990 0.000980 0.004630 -0.003060 AFIX 43 H16 2 0.382577 0.330832 1.268476 11.000000 -1.200000 AFIX 0 C17 1 0.385417 0.218176 1.008483 11.000000 0.029130 = 0.014170 0.020400 -0.000210 0.007680 -0.001630 AFIX 43 H17 2 0.381911 0.151328 0.972321 11.000000 -1.200000 AFIX 0 C18 1 0.391862 0.301165 0.929622 11.000000 0.030950 = 0.020320 0.016460 0.001840 0.008070 -0.001810 AFIX 43 H18 2 0.393774 0.291229 0.841828 11.000000 -1.200000 AFIX 0 C19 1 0.343232 0.678435 0.601665 11.000000 0.009170 = 0.009410 0.007170 0.004210 -0.001380 0.002450 C20 1 0.352072 0.773845 0.519575 11.000000 0.003100 = 0.019520 0.014350 0.004920 0.001560 0.002730 C21 1 0.341461 0.871539 0.567381 11.000000 0.023510 = 0.013940 0.015170 0.000450 0.007540 0.000930 AFIX 43 H21 2 0.327894 0.880806 0.652407 11.000000 -1.200000 AFIX 0 C22 1 0.350765 0.955834 0.490348 11.000000 0.023190 = 0.015900 0.016470 -0.000320 0.006690 0.002640 AFIX 43 H22 2 0.348250 1.022540 0.525924 11.000000 -1.200000 AFIX 0 C23 1 0.370298 0.852624 0.320994 11.000000 0.021480 = 0.017500 0.014210 -0.000220 0.005350 -0.001820 AFIX 43 H23 2 0.377101 0.845493 0.233848 11.000000 -1.200000 AFIX 0 C24 1 0.368266 0.764479 0.393109 11.000000 0.019130 = 0.017180 0.019990 -0.000420 0.006840 -0.001650 AFIX 43 H24 2 0.377736 0.698742 0.357088 11.000000 -1.200000 AFIX 0 N1 3 0.862806 0.942091 0.354702 11.000000 0.009170 = 0.011120 0.016160 0.001900 0.004850 -0.003000 N2 3 0.889239 0.229345 1.143797 11.000000 0.010750 = 0.008960 0.011230 0.001060 0.000960 0.001260 N3 3 0.383808 0.226573 1.134345 11.000000 0.011650 = 0.012100 0.014540 0.001480 0.004100 -0.000500 N4 3 0.363142 0.947617 0.368007 11.000000 0.010870 = 0.012030 0.011930 0.000220 0.004420 -0.001430 O1 4 0.945082 0.621825 0.623852 11.000000 0.012200 = 0.013790 0.011470 -0.001790 0.001520 0.002120 O2 4 0.730576 0.670436 0.635836 11.000000 0.009490 = 0.012000 0.013650 0.004310 0.004790 -0.000910 O3 4 1.020346 0.507262 0.869797 11.000000 0.010700 = 0.012220 0.015440 0.000840 0.003900 0.001010 O4 4 0.800240 0.545621 0.873260 11.000000 0.008760 = 0.009820 0.014800 0.005370 0.000910 0.000220 O5 4 0.306483 0.553844 0.876548 11.000000 0.008270 = 0.011080 0.014790 0.004260 0.002700 0.001420 O6 4 0.518354 0.500906 0.858934 11.000000 0.009590 = 0.010140 0.014720 0.000750 0.005260 -0.000190 O7 4 0.448949 0.623491 0.624263 11.000000 0.009760 = 0.017000 0.015950 0.000380 0.003070 0.002620 O8 4 0.231643 0.665678 0.635693 11.000000 0.010160 = 0.013460 0.015890 0.006350 0.005280 0.000010 O100 4 0.260913 0.085386 0.743961 11.000000 0.058500 = 0.061510 0.056370 -0.019190 0.013390 -0.010110 N100 3 0.028567 0.076254 0.742792 11.000000 0.047470 = 0.035450 0.050730 0.003760 0.008660 -0.000450 C100 1 -0.070727 0.016173 0.677999 11.000000 0.670050 = 0.157400 0.052830 0.028660 -0.094750 -0.272150 AFIX 137 H10D 2 -0.115581 0.051572 0.600188 11.000000 -1.500000 H10E 2 -0.139109 0.001286 0.731180 11.000000 -1.500000 H10F 2 -0.030084 -0.048266 0.655259 11.000000 -1.500000 AFIX 0 C101 1 -0.009355 0.147923 0.820148 11.000000 0.436090 = 0.154430 0.067690 0.032980 0.089380 0.209460 AFIX 137 H10A 2 0.053378 0.145867 0.902965 11.000000 -1.500000 H10B 2 -0.103670 0.134114 0.832008 11.000000 -1.500000 H10C 2 -0.005400 0.216005 0.781831 11.000000 -1.500000 AFIX 0 C102 1 0.143075 0.049940 0.699982 21.000000 0.033730 AFIX 43 H102 2 0.134652 0.001583 0.632321 21.000000 -1.200000 AFIX 0 C103 1 0.162913 0.115725 0.790551 -21.000000 0.047790 AFIX 43 H103 2 0.176856 0.164860 0.857531 -21.000000 -1.200000 AFIX HKLF 4 END HKLF 4 REM SN_574data_0m in P2(1) REM R1= 0.0502 for 4410 Fo > 4sig(Fo) and 0.0514 for all 4543 data REM 391 parameters refined using 1 restraints ; loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, 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 Mg1 Mg 1.12293(10) 0.58586(13) 0.75147(10) 0.00793(19) Uani 1 1 d . Mg2 Mg 0.62648(10) 0.58678(13) 0.74895(10) 0.00798(19) Uani 1 1 d . C1 C 0.8415(3) 0.6778(3) 0.5975(3) 0.0096(7) Uani 1 1 d . C2 C 0.8501(3) 0.7691(3) 0.5085(3) 0.0119(7) Uani 1 1 d . C3 C 0.9703(3) 0.7940(3) 0.4667(3) 0.0161(6) Uani 1 1 d . H3 H 1.0504 0.7528 0.4899 0.019 Uiso 1 1 calc R C4 C 0.9725(3) 0.8804(3) 0.3901(3) 0.0162(6) Uani 1 1 d . H4 H 1.0554 0.8965 0.3615 0.019 Uiso 1 1 calc R C5 C 0.7451(3) 0.9162(3) 0.3921(3) 0.0147(6) Uani 1 1 d . H5 H 0.6657 0.9576 0.3652 0.018 Uiso 1 1 calc R C6 C 0.7347(3) 0.8311(3) 0.4688(2) 0.0140(6) Uani 1 1 d . H6 H 0.6497 0.8154 0.4939 0.017 Uiso 1 1 calc R C7 C 0.9067(3) 0.4920(3) 0.9043(3) 0.0087(7) Uani 1 1 d . C8 C 0.9020(3) 0.4019(3) 0.9916(3) 0.0090(7) Uani 1 1 d . C9 C 0.7792(3) 0.3747(3) 1.0292(2) 0.0136(6) Uani 1 1 d . H9 H 0.6983 0.4148 1.0043 0.016 Uiso 1 1 calc R C10 C 0.7776(3) 0.2877(3) 1.1038(3) 0.0140(6) Uani 1 1 d . H10 H 0.6933 0.2685 1.1278 0.017 Uiso 1 1 calc R C11 C 1.0080(3) 0.2584(3) 1.1096(3) 0.0152(6) Uani 1 1 d . H11 H 1.0886 0.2189 1.1389 0.018 Uiso 1 1 calc R C12 C 1.0178(3) 0.3428(3) 1.0337(3) 0.0154(6) Uani 1 1 d . H12 H 1.1034 0.3602 1.0108 0.018 Uiso 1 1 calc R C13 C 0.4049(3) 0.4927(3) 0.8976(3) 0.0101(7) Uani 1 1 d . C14 C 0.3955(3) 0.4000(3) 0.9808(3) 0.0117(7) Uani 1 1 d . C15 C 0.3913(3) 0.4098(3) 1.1079(3) 0.0174(6) Uani 1 1 d . H15 H 0.3924 0.4759 1.1457 0.021 Uiso 1 1 calc R C16 C 0.3855(3) 0.3224(3) 1.1807(3) 0.0176(6) Uani 1 1 d . H16 H 0.3826 0.3308 1.2685 0.021 Uiso 1 1 calc R C17 C 0.3854(3) 0.2182(3) 1.0085(3) 0.0208(6) Uani 1 1 d . H17 H 0.3819 0.1513 0.9723 0.025 Uiso 1 1 calc R C18 C 0.3919(3) 0.3012(3) 0.9296(3) 0.0221(7) Uani 1 1 d . H18 H 0.3938 0.2912 0.8418 0.027 Uiso 1 1 calc R C19 C 0.3432(3) 0.6784(3) 0.6017(3) 0.0090(7) Uani 1 1 d . C20 C 0.3521(3) 0.7738(3) 0.5196(3) 0.0123(8) Uani 1 1 d . C21 C 0.3415(3) 0.8715(3) 0.5674(3) 0.0170(6) Uani 1 1 d . H21 H 0.3279 0.8808 0.6524 0.020 Uiso 1 1 calc R C22 C 0.3508(3) 0.9558(3) 0.4903(3) 0.0181(6) Uani 1 1 d . H22 H 0.3483 1.0225 0.5259 0.022 Uiso 1 1 calc R C23 C 0.3703(3) 0.8526(3) 0.3210(3) 0.0175(6) Uani 1 1 d . H23 H 0.3771 0.8455 0.2338 0.021 Uiso 1 1 calc R C24 C 0.3683(3) 0.7645(3) 0.3931(3) 0.0184(6) Uani 1 1 d . H24 H 0.3777 0.6987 0.3571 0.022 Uiso 1 1 calc R N1 N 0.8628(2) 0.9421(3) 0.3547(2) 0.0118(6) Uani 1 1 d . N2 N 0.8892(2) 0.2293(3) 1.1438(2) 0.0105(6) Uani 1 1 d . N3 N 0.3838(2) 0.2266(3) 1.1343(2) 0.0126(6) Uani 1 1 d . N4 N 0.3631(3) 0.9476(3) 0.3680(2) 0.0113(6) Uani 1 1 d . O1 O 0.9451(2) 0.6218(2) 0.62385(19) 0.0126(5) Uani 1 1 d . O2 O 0.7306(2) 0.6704(2) 0.6358(2) 0.0114(5) Uani 1 1 d . O3 O 1.0203(2) 0.5073(2) 0.8698(2) 0.0126(5) Uani 1 1 d . O4 O 0.8002(2) 0.54562(19) 0.8733(2) 0.0113(5) Uani 1 1 d . O5 O 0.30648(19) 0.55384(19) 0.87655(19) 0.0113(5) Uani 1 1 d . O6 O 0.5184(2) 0.5009(2) 0.8589(2) 0.0111(5) Uani 1 1 d . O7 O 0.4489(2) 0.6235(2) 0.6243(2) 0.0141(5) Uani 1 1 d . O8 O 0.2316(2) 0.6657(2) 0.6357(2) 0.0128(5) Uani 1 1 d . O100 O 0.2609(3) 0.0854(3) 0.7440(3) 0.0585(9) Uani 1 1 d . N100 N 0.0286(4) 0.0763(3) 0.7428(3) 0.0446(8) Uani 1 1 d . C100 C -0.0707(19) 0.0162(8) 0.6780(7) 0.315(13) Uani 1 1 d . H10D H -0.1156 0.0516 0.6002 0.472 Uiso 1 1 calc R H10E H -0.1391 0.0013 0.7312 0.472 Uiso 1 1 calc R H10F H -0.0301 -0.0483 0.6553 0.472 Uiso 1 1 calc R C101 C -0.0094(15) 0.1479(8) 0.8201(7) 0.214(8) Uani 1 1 d . H10A H 0.0534 0.1459 0.9030 0.321 Uiso 1 1 calc R H10B H -0.1037 0.1341 0.8320 0.321 Uiso 1 1 calc R H10C H -0.0054 0.2160 0.7818 0.321 Uiso 1 1 calc R C102 C 0.1431(6) 0.0499(5) 0.7000(6) 0.0337(18) Uiso 0.601(11) 1 d P H102 H 0.1347 0.0016 0.6323 0.040 Uiso 0.601(11) 1 calc PR C103 C 0.1629(11) 0.1157(9) 0.7906(11) 0.048(3) Uiso 0.399(11) 1 d P H103 H 0.1769 0.1649 0.8575 0.057 Uiso 0.399(11) 1 calc PR 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 0.0077(4) 0.0068(4) 0.0098(4) 0.0000(3) 0.0029(3) -0.0001(3) Mg2 0.0077(4) 0.0072(4) 0.0096(4) 0.0006(3) 0.0029(3) 0.0013(3) C1 0.0117(14) 0.0087(19) 0.0066(14) 0.0006(14) -0.0024(11) 0.0026(13) C2 0.0091(13) 0.0157(19) 0.0110(14) 0.0003(14) 0.0022(10) 0.0025(14) C3 0.0129(12) 0.0159(15) 0.0187(14) 0.0054(12) 0.0012(10) 0.0025(11) C4 0.0113(12) 0.0163(15) 0.0217(14) 0.0053(12) 0.0050(11) -0.0007(11) C5 0.0101(12) 0.0163(15) 0.0174(13) 0.0018(11) 0.0020(10) 0.0027(11) C6 0.0109(12) 0.0175(15) 0.0145(13) 0.0007(11) 0.0050(10) -0.0009(11) C7 0.0065(13) 0.0098(19) 0.0106(14) -0.0043(15) 0.0037(11) -0.0056(13) C8 0.0128(13) 0.0047(17) 0.0101(14) -0.0014(13) 0.0035(10) -0.0041(13) C9 0.0114(12) 0.0142(14) 0.0162(13) 0.0028(11) 0.0048(10) 0.0015(11) C10 0.0102(12) 0.0149(15) 0.0180(13) 0.0017(12) 0.0052(10) -0.0004(11) C11 0.0134(12) 0.0141(15) 0.0183(14) 0.0039(11) 0.0037(10) 0.0014(11) C12 0.0128(13) 0.0155(15) 0.0190(14) 0.0024(12) 0.0058(10) -0.0010(11) C13 0.0100(14) 0.0106(19) 0.0104(15) -0.0042(15) 0.0040(11) -0.0047(14) C14 0.0105(13) 0.0078(18) 0.0176(16) 0.0017(15) 0.0048(11) -0.0041(13) C15 0.0222(15) 0.0118(15) 0.0180(15) -0.0006(11) 0.0033(11) -0.0008(11) C16 0.0209(13) 0.0163(16) 0.0160(14) 0.0010(11) 0.0046(11) -0.0031(12) C17 0.0291(15) 0.0142(16) 0.0204(15) -0.0002(12) 0.0077(12) -0.0016(13) C18 0.0309(15) 0.0203(17) 0.0165(14) 0.0018(12) 0.0081(12) -0.0018(14) C19 0.0092(14) 0.009(2) 0.0072(14) 0.0042(14) -0.0014(11) 0.0025(13) C20 0.0031(12) 0.020(2) 0.0144(15) 0.0049(15) 0.0016(11) 0.0027(13) C21 0.0235(14) 0.0139(15) 0.0152(13) 0.0004(11) 0.0075(11) 0.0009(12) C22 0.0232(15) 0.0159(16) 0.0165(14) -0.0003(12) 0.0067(11) 0.0026(12) C23 0.0215(14) 0.0175(17) 0.0142(13) -0.0002(12) 0.0054(11) -0.0018(12) C24 0.0191(14) 0.0172(16) 0.0200(15) -0.0004(12) 0.0068(11) -0.0017(11) N1 0.0092(11) 0.0111(16) 0.0162(13) 0.0019(12) 0.0049(9) -0.0030(12) N2 0.0108(11) 0.0090(16) 0.0112(12) 0.0011(11) 0.0010(9) 0.0013(12) N3 0.0117(12) 0.0121(16) 0.0145(13) 0.0015(12) 0.0041(9) -0.0005(12) N4 0.0109(12) 0.0120(16) 0.0119(12) 0.0002(12) 0.0044(9) -0.0014(12) O1 0.0122(10) 0.0138(13) 0.0115(10) -0.0018(10) 0.0015(8) 0.0021(9) O2 0.0095(9) 0.0120(14) 0.0136(10) 0.0043(10) 0.0048(7) -0.0009(10) O3 0.0107(10) 0.0122(14) 0.0154(11) 0.0008(11) 0.0039(8) 0.0010(10) O4 0.0088(9) 0.0098(13) 0.0148(10) 0.0054(10) 0.0009(7) 0.0002(9) O5 0.0083(9) 0.0111(13) 0.0148(10) 0.0043(10) 0.0027(7) 0.0014(9) O6 0.0096(9) 0.0101(14) 0.0147(10) 0.0008(10) 0.0053(8) -0.0002(10) O7 0.0098(10) 0.0170(14) 0.0159(10) 0.0004(11) 0.0031(8) 0.0026(9) O8 0.0102(10) 0.0135(14) 0.0159(11) 0.0064(11) 0.0053(8) 0.0000(10) O100 0.0585(19) 0.062(2) 0.0564(18) -0.0192(17) 0.0134(15) -0.0101(17) N100 0.0475(19) 0.035(2) 0.051(2) 0.0038(16) 0.0087(15) -0.0005(16) C100 0.67(3) 0.157(10) 0.053(4) 0.029(5) -0.095(9) -0.272(16) C101 0.44(2) 0.154(9) 0.068(5) 0.033(5) 0.089(8) 0.209(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mg Mg 0.1719 0.1771 '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 O3 Mg1 O1 93.59(10) . . O3 Mg1 O8 178.39(12) . 1_655 O1 Mg1 O8 87.96(10) . 1_655 O3 Mg1 O5 88.64(10) . 1_655 O1 Mg1 O5 177.72(15) . 1_655 O8 Mg1 O5 89.81(9) 1_655 1_655 O3 Mg1 N2 91.73(11) . 2_757 O1 Mg1 N2 91.26(11) . 2_757 O8 Mg1 N2 87.78(12) 1_655 2_757 O5 Mg1 N2 88.17(11) 1_655 2_757 O3 Mg1 N1 88.85(12) . 2_746 O1 Mg1 N1 88.96(11) . 2_746 O8 Mg1 N1 91.64(11) 1_655 2_746 O5 Mg1 N1 91.59(11) 1_655 2_746 N2 Mg1 N1 179.37(13) 2_757 2_746 O4 Mg2 O2 93.99(10) . . O4 Mg2 O7 178.12(17) . . O2 Mg2 O7 87.47(10) . . O4 Mg2 O6 87.09(10) . . O2 Mg2 O6 178.54(12) . . O7 Mg2 O6 91.43(10) . . O4 Mg2 N4 91.70(12) . 2_646 O2 Mg2 N4 91.20(11) . 2_646 O7 Mg2 N4 87.08(11) . 2_646 O6 Mg2 N4 87.79(12) . 2_646 O4 Mg2 N3 88.38(11) . 2_657 O2 Mg2 N3 88.63(12) . 2_657 O7 Mg2 N3 92.85(12) . 2_657 O6 Mg2 N3 92.38(11) . 2_657 N4 Mg2 N3 179.82(15) 2_646 2_657 O2 C1 O1 128.2(3) . . O2 C1 C2 114.8(3) . . O1 C1 C2 117.0(3) . . C3 C2 C6 117.9(3) . . C3 C2 C1 122.2(3) . . C6 C2 C1 119.9(3) . . C2 C3 C4 119.2(3) . . C2 C3 H3 120.4 . . C4 C3 H3 120.4 . . N1 C4 C3 123.2(3) . . N1 C4 H4 118.4 . . C3 C4 H4 118.4 . . N1 C5 C6 122.6(3) . . N1 C5 H5 118.7 . . C6 C5 H5 118.7 . . C5 C6 C2 119.5(3) . . C5 C6 H6 120.3 . . C2 C6 H6 120.3 . . O4 C7 O3 125.7(3) . . O4 C7 C8 118.4(3) . . O3 C7 C8 115.8(3) . . C12 C8 C9 118.5(3) . . C12 C8 C7 121.1(3) . . C9 C8 C7 120.4(3) . . C10 C9 C8 118.5(3) . . C10 C9 H9 120.7 . . C8 C9 H9 120.7 . . N2 C10 C9 123.3(3) . . N2 C10 H10 118.3 . . C9 C10 H10 118.3 . . N2 C11 C12 123.0(3) . . N2 C11 H11 118.5 . . C12 C11 H11 118.5 . . C11 C12 C8 119.3(3) . . C11 C12 H12 120.3 . . C8 C12 H12 120.3 . . O5 C13 O6 126.5(3) . . O5 C13 C14 119.0(3) . . O6 C13 C14 114.4(3) . . C15 C14 C18 118.0(3) . . C15 C14 C13 121.6(3) . . C18 C14 C13 120.4(3) . . C14 C15 C16 119.4(3) . . C14 C15 H15 120.3 . . C16 C15 H15 120.3 . . N3 C16 C15 123.8(3) . . N3 C16 H16 118.1 . . C15 C16 H16 118.1 . . N3 C17 C18 123.7(3) . . N3 C17 H17 118.2 . . C18 C17 H17 118.2 . . C17 C18 C14 119.0(3) . . C17 C18 H18 120.5 . . C14 C18 H18 120.5 . . O8 C19 O7 128.7(3) . . O8 C19 C20 115.3(3) . . O7 C19 C20 116.0(3) . . C21 C20 C24 117.9(3) . . C21 C20 C19 121.2(3) . . C24 C20 C19 120.8(3) . . C20 C21 C22 119.5(3) . . C20 C21 H21 120.3 . . C22 C21 H21 120.3 . . N4 C22 C21 123.0(3) . . N4 C22 H22 118.5 . . C21 C22 H22 118.5 . . N4 C23 C24 123.3(3) . . N4 C23 H23 118.4 . . C24 C23 H23 118.4 . . C23 C24 C20 118.8(3) . . C23 C24 H24 120.6 . . C20 C24 H24 120.6 . . C5 N1 C4 117.6(3) . . C5 N1 Mg1 120.6(2) . 2_756 C4 N1 Mg1 121.7(2) . 2_756 C10 N2 C11 117.4(3) . . C10 N2 Mg1 121.7(2) . 2_747 C11 N2 Mg1 120.8(2) . 2_747 C16 N3 C17 116.1(3) . . C16 N3 Mg2 123.7(2) . 2_647 C17 N3 Mg2 120.2(3) . 2_647 C22 N4 C23 117.4(3) . . C22 N4 Mg2 120.5(3) . 2_656 C23 N4 Mg2 122.1(2) . 2_656 C1 O1 Mg1 147.5(2) . . C1 O2 Mg2 144.0(2) . . C7 O3 Mg1 146.5(2) . . C7 O4 Mg2 151.9(2) . . C13 O5 Mg1 143.2(2) . 1_455 C13 O6 Mg2 144.6(2) . . C19 O7 Mg2 147.1(2) . . C19 O8 Mg1 146.9(2) . 1_455 C103 O100 C102 61.8(6) . . C100 N100 C101 117.4(11) . . C100 N100 C102 104.9(9) . . C101 N100 C102 137.4(8) . . C100 N100 C103 159.5(11) . . C101 N100 C103 83.0(8) . . C102 N100 C103 55.0(5) . . N100 C100 H10D 109.5 . . N100 C100 H10E 109.5 . . H10D C100 H10E 109.5 . . N100 C100 H10F 109.5 . . H10D C100 H10F 109.5 . . H10E C100 H10F 109.5 . . N100 C101 H10A 109.5 . . N100 C101 H10B 109.5 . . H10A C101 H10B 109.5 . . N100 C101 H10C 109.5 . . H10A C101 H10C 109.5 . . H10B C101 H10C 109.5 . . O100 C102 N100 124.0(5) . . O100 C102 H102 118.0 . . N100 C102 H102 118.0 . . O100 C103 N100 119.3(9) . . O100 C103 H103 120.4 . . N100 C103 H103 120.4 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Mg1 O3 2.037(3) . Mg1 O1 2.064(2) . Mg1 O8 2.064(2) 1_655 Mg1 O5 2.082(2) 1_655 Mg1 N2 2.192(4) 2_757 Mg1 N1 2.206(4) 2_746 Mg2 O4 2.034(2) . Mg2 O2 2.042(3) . Mg2 O7 2.049(2) . Mg2 O6 2.059(2) . Mg2 N4 2.214(4) 2_646 Mg2 N3 2.219(4) 2_657 C1 O2 1.243(4) . C1 O1 1.244(4) . C1 C2 1.534(5) . C2 C3 1.383(4) . C2 C6 1.396(4) . C3 C4 1.392(4) . C3 H3 0.9500 . C4 N1 1.344(4) . C4 H4 0.9500 . C5 N1 1.341(4) . C5 C6 1.393(4) . C5 H5 0.9500 . C6 H6 0.9500 . C7 O4 1.253(4) . C7 O3 1.261(4) . C7 C8 1.505(5) . C8 C12 1.382(4) . C8 C9 1.394(4) . C9 C10 1.386(4) . C9 H9 0.9500 . C10 N2 1.341(4) . C10 H10 0.9500 . C11 N2 1.347(4) . C11 C12 1.380(4) . C11 H11 0.9500 . C12 H12 0.9500 . C13 O5 1.244(4) . C13 O6 1.269(4) . C13 C14 1.511(5) . C14 C15 1.372(4) . C14 C18 1.396(5) . C15 C16 1.385(4) . C15 H15 0.9500 . C16 N3 1.341(5) . C16 H16 0.9500 . C17 N3 1.351(4) . C17 C18 1.379(4) . C17 H17 0.9500 . C18 H18 0.9500 . C19 O8 1.235(4) . C19 O7 1.251(4) . C19 C20 1.532(5) . C20 C21 1.382(5) . C20 C24 1.395(4) . C21 C22 1.385(4) . C21 H21 0.9500 . C22 N4 1.339(4) . C22 H22 0.9500 . C23 N4 1.341(5) . C23 C24 1.384(4) . C23 H23 0.9500 . C24 H24 0.9500 . N1 Mg1 2.206(4) 2_756 N2 Mg1 2.192(4) 2_747 N3 Mg2 2.219(4) 2_647 N4 Mg2 2.214(4) 2_656 O5 Mg1 2.082(2) 1_455 O8 Mg1 2.064(2) 1_455 O100 C103 1.233(11) . O100 C102 1.258(7) . N100 C100 1.340(9) . N100 C101 1.345(7) . N100 C102 1.342(7) . N100 C103 1.425(12) . C100 H10D 0.9800 . C100 H10E 0.9800 . C100 H10F 0.9800 . C101 H10A 0.9800 . C101 H10B 0.9800 . C101 H10C 0.9800 . C102 H102 0.9500 . C103 H103 0.9500 .