#------------------------------------------------------------------------------ #$Date: 2019-06-05 04:02:48 +0300 (Wed, 05 Jun 2019) $ #$Revision: 215694 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/12/1551212.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_1551212 _journal_paper_doi 10.1039/C9DT02118C _chemical_formula_moiety 'C32 H38 B2 Mg N4 O3, 2(C4 H8 O)' _chemical_formula_sum 'C40 H54 B2 Mg N4 O5' _chemical_formula_weight 716.80 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _audit_creation_date 2019-04-16 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2019-04-28 deposited with the CCDC. 2019-06-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 101.772(9) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.2144(11) _cell_length_b 29.474(3) _cell_length_c 11.6873(11) _cell_measurement_reflns_used 14897 _cell_measurement_temperature 180.00(10) _cell_measurement_theta_max 28.7220 _cell_measurement_theta_min 2.2370 _cell_volume 3781.8(7) _computing_cell_refinement 'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'olex2.solve (Bourhis et al., 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 180.00(10) _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -46.00 -20.00 0.50 3.00 -- -15.70 77.00 150.00 52 2 \w -56.00 -30.00 0.50 3.00 -- -15.70 77.00 -90.00 52 3 \w -33.00 -7.00 0.50 3.00 -- -15.70 -77.00 150.00 52 4 \w -34.00 45.00 0.50 3.00 -- 15.80 -82.00-150.00 158 5 \w -31.00 60.00 0.50 3.00 -- 15.80 -82.00-180.00 182 6 \w -29.00 60.00 0.50 3.00 -- 15.80 -82.00 -60.00 178 7 \w -59.00 33.00 0.50 3.00 -- 15.80 -59.00 88.00 184 8 \w -41.00 46.00 0.50 3.00 -- 15.80 -77.00 60.00 174 9 \w -35.00 -9.00 0.50 3.00 -- 15.80 -57.00 0.00 52 10 \w -5.00 21.00 0.50 3.00 -- 15.80 -57.00 0.00 52 11 \w 34.00 59.00 0.50 3.00 -- 15.80 -82.00 60.00 50 12 \w -38.00 53.00 0.50 3.00 -- 15.80 -77.00 -30.00 182 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Pro: Kappa single' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0041458000 _diffrn_orient_matrix_UB_12 -0.0156859000 _diffrn_orient_matrix_UB_13 -0.0450381000 _diffrn_orient_matrix_UB_21 0.0617143000 _diffrn_orient_matrix_UB_22 0.0062094000 _diffrn_orient_matrix_UB_23 0.0034647000 _diffrn_orient_matrix_UB_31 0.0186374000 _diffrn_orient_matrix_UB_32 -0.0172324000 _diffrn_orient_matrix_UB_33 0.0422799000 _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0365 _diffrn_reflns_av_unetI/netI 0.0249 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 53589 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.483 _diffrn_reflns_theta_min 1.909 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.097 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.60578 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear yellowish yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier yellowish _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.259 _exptl_crystal_description block _exptl_crystal_F_000 1536 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 0.805 _refine_diff_density_min -0.376 _refine_diff_density_rms 0.051 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 469 _refine_ls_number_reflns 8653 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.041 _refine_ls_R_factor_all 0.0713 _refine_ls_R_factor_gt 0.0590 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+2.9518P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1522 _refine_ls_wR_factor_ref 0.1598 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7134 _reflns_number_total 8653 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL exp_2691_a.res in P2(1)/c exp_2691.res created by SHELXL-2017/1 at 20:13:32 on 16-Apr-2019 REM Old TITL exp_2691 in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.163, Rweak 0.024, Alpha 0.033, Orientation as input REM Formula found by SHELXT: C41 N2 O8 Mg CELL 0.71073 11.2144 29.4737 11.6873 90 101.772 90 ZERR 4 0.0011 0.0033 0.0011 0 0.009 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H B Mg N O UNIT 160 216 8 4 16 20 L.S. 20 0 0 PLAN 1 SIZE 0.1 0.1 0.1 BOND $H list 4 fmap 2 53 acta SHEL 999 0.77 OMIT 3 25 0 OMIT -3 27 2 OMIT 4 0 2 OMIT 6 0 0 OMIT 0 1 4 OMIT -4 28 3 OMIT -3 25 2 OMIT 3 3 4 OMIT 4 4 0 OMIT -1 4 4 OMIT -4 3 2 OMIT 1 5 3 OMIT 6 1 6 REM REM REM WGHT 0.070600 2.951800 FVAR 0.29574 MG1 4 0.652581 0.353941 0.622100 11.00000 0.01970 0.02531 = 0.02533 0.00039 0.00350 0.00119 O3 6 0.602864 0.285073 0.606282 11.00000 0.02803 0.02570 = 0.03662 0.00538 0.00098 -0.00182 O2 6 0.798091 0.331462 0.550929 11.00000 0.02499 0.03456 = 0.03922 -0.00790 0.01077 -0.00331 O1 6 0.727292 0.421129 0.604371 11.00000 0.03053 0.02891 = 0.03939 0.00142 0.00465 -0.00218 N2 5 0.478469 0.375486 0.565465 11.00000 0.01925 0.02490 = 0.02645 0.00079 0.00203 0.00160 N1 5 0.326088 0.408488 0.663549 11.00000 0.02254 0.03340 = 0.02461 -0.00075 0.00444 0.00345 AFIX 43 H1 2 0.304515 0.415883 0.727562 11.00000 -1.20000 AFIX 0 N3 5 0.659351 0.360591 0.795572 11.00000 0.02143 0.02969 = 0.02368 0.00048 0.00141 0.00118 N4 5 0.523350 0.396218 0.907722 11.00000 0.02414 0.03396 = 0.02833 -0.00058 0.00510 0.00301 AFIX 43 H4 2 0.452460 0.406756 0.910403 11.00000 -1.20000 AFIX 0 C4 1 0.246641 0.416809 0.559309 11.00000 0.01944 0.02356 = 0.03112 0.00154 0.00305 -0.00129 C10 1 0.399521 0.382137 0.460967 11.00000 0.02193 0.02042 = 0.02723 0.00150 0.00318 -0.00204 C5 1 0.282408 0.402393 0.455793 11.00000 0.02103 0.02002 = 0.02869 0.00143 0.00268 -0.00267 C6 1 0.201938 0.409740 0.346971 11.00000 0.02477 0.02382 = 0.03100 0.00296 -0.00053 -0.00346 C17 1 0.745481 0.356680 0.896873 11.00000 0.02403 0.02708 = 0.02724 0.00342 0.00123 -0.00400 C16 1 0.723625 0.374541 1.004321 11.00000 0.02637 0.02777 = 0.02606 0.00303 0.00216 -0.00593 C11 1 0.610476 0.395166 1.008837 11.00000 0.02946 0.02646 = 0.02681 0.00167 0.00444 -0.00557 C9 1 0.431178 0.370629 0.356468 11.00000 0.02561 0.02986 = 0.02949 -0.00090 0.00565 0.00167 AFIX 43 H9 2 0.507627 0.358266 0.357193 11.00000 -1.20000 AFIX 0 C7 1 0.238773 0.395916 0.244603 11.00000 0.03322 0.03218 = 0.02640 0.00330 -0.00328 -0.00380 AFIX 43 H7 2 0.186382 0.399556 0.172494 11.00000 -1.20000 AFIX 0 C8 1 0.350939 0.377185 0.250358 11.00000 0.03776 0.03279 = 0.02510 -0.00082 0.00636 -0.00258 AFIX 43 H8 2 0.374328 0.368584 0.181596 11.00000 -1.20000 AFIX 0 C1 1 0.090115 0.431834 0.345147 11.00000 0.02411 0.03267 = 0.03736 0.00649 -0.00547 -0.00094 AFIX 43 H1A 2 0.036756 0.436744 0.274152 11.00000 -1.20000 AFIX 0 C18 1 0.857203 0.336091 0.898802 11.00000 0.02686 0.03680 = 0.03094 0.00211 0.00187 0.00212 AFIX 43 H18 2 0.873385 0.324009 0.830050 11.00000 -1.20000 AFIX 0 C3 1 0.136406 0.438791 0.553219 11.00000 0.02262 0.03322 = 0.03756 -0.00042 0.00632 0.00325 AFIX 43 H3 2 0.113886 0.448738 0.621304 11.00000 -1.20000 AFIX 0 C15 1 0.815003 0.372037 1.108170 11.00000 0.03168 0.03405 = 0.02914 0.00430 -0.00162 -0.01050 C2 1 0.059395 0.446016 0.445638 11.00000 0.02155 0.03160 = 0.04895 0.00277 0.00247 0.00449 AFIX 43 H2 2 -0.014438 0.460822 0.442488 11.00000 -1.20000 AFIX 0 C19 1 0.945869 0.333084 1.001474 11.00000 0.02433 0.04361 = 0.04407 0.00897 -0.00096 0.00159 AFIX 43 H19 2 1.019528 0.318827 1.000025 11.00000 -1.20000 AFIX 0 C20 1 0.926168 0.350661 1.103400 11.00000 0.03041 0.04530 = 0.03378 0.00833 -0.00810 -0.00814 AFIX 43 H20 2 0.986664 0.348560 1.170692 11.00000 -1.20000 AFIX 0 C12 1 0.590298 0.413206 1.112189 11.00000 0.03937 0.03609 = 0.03091 -0.00383 0.01094 -0.00533 AFIX 43 H12 2 0.516151 0.426880 1.114747 11.00000 -1.20000 AFIX 0 C00S 1 0.496774 0.266193 0.530848 11.00000 0.03260 0.03221 = 0.04075 0.00074 -0.00100 -0.00351 AFIX 23 H00A 2 0.494654 0.274333 0.450041 11.00000 -1.20000 H00B 2 0.422937 0.277095 0.552750 11.00000 -1.20000 AFIX 0 C14 1 0.790061 0.390922 1.211622 11.00000 0.04503 0.04500 = 0.02389 0.00085 -0.00291 -0.01696 AFIX 43 H14 2 0.849027 0.389692 1.280212 11.00000 -1.20000 AFIX 0 C13 1 0.681363 0.410838 1.212469 11.00000 0.05368 0.04213 = 0.02734 -0.00527 0.00953 -0.01459 AFIX 43 H13 2 0.667337 0.423210 1.281728 11.00000 -1.20000 AFIX 0 C00V 1 0.803265 0.442468 0.702603 11.00000 0.04283 0.03676 = 0.04503 0.00378 -0.00344 -0.01296 AFIX 23 H00C 2 0.871387 0.457596 0.679359 11.00000 -1.20000 H00D 2 0.834656 0.420273 0.762469 11.00000 -1.20000 AFIX 0 C00Z 1 0.575299 0.211329 0.671858 11.00000 0.05571 0.03023 = 0.04935 0.00861 0.00449 0.00005 AFIX 23 H00E 2 0.518994 0.211713 0.724790 11.00000 -1.20000 H00F 2 0.622236 0.183463 0.683502 11.00000 -1.20000 AFIX 0 C01D 1 0.793684 0.294488 0.470517 11.00000 0.05925 0.09543 = 0.10079 -0.06699 0.04277 -0.02889 AFIX 23 H01A 2 0.721944 0.297206 0.408514 11.00000 -1.20000 H01B 2 0.788852 0.265960 0.510703 11.00000 -1.20000 AFIX 0 C010 1 0.656290 0.458305 0.544980 11.00000 0.04095 0.04048 = 0.04974 0.01818 -0.00012 -0.00702 AFIX 23 H01C 2 0.584219 0.447188 0.491896 11.00000 -1.20000 H01D 2 0.704102 0.476217 0.501134 11.00000 -1.20000 AFIX 0 C012 1 0.508824 0.215798 0.547320 11.00000 0.05744 0.03002 = 0.05446 -0.00171 -0.00332 -0.00464 AFIX 23 H01E 2 0.429561 0.201325 0.535337 11.00000 -1.20000 H01F 2 0.555275 0.202599 0.494153 11.00000 -1.20000 AFIX 0 C013 1 0.902254 0.295241 0.421502 11.00000 0.05110 0.04425 = 0.06955 -0.01241 0.03077 0.00073 AFIX 23 H01G 2 0.885131 0.308352 0.343743 11.00000 -1.20000 H01H 2 0.934099 0.264831 0.417127 11.00000 -1.20000 AFIX 0 C014 1 0.656099 0.251510 0.689981 11.00000 0.05846 0.03747 = 0.06051 0.01940 -0.01748 -0.00334 AFIX 23 H01I 2 0.663073 0.263107 0.768742 11.00000 -1.20000 H01J 2 0.736801 0.243479 0.678738 11.00000 -1.20000 AFIX 0 C015 1 0.911820 0.355055 0.557950 11.00000 0.02980 0.05878 = 0.06893 -0.02356 0.02021 -0.01224 AFIX 23 H01K 2 0.949325 0.361367 0.638735 11.00000 -1.20000 H01L 2 0.898987 0.383523 0.515574 11.00000 -1.20000 AFIX 0 C016 1 0.723930 0.475996 0.746731 11.00000 0.08065 0.03440 = 0.05584 -0.00625 0.02443 -0.01488 AFIX 23 H01M 2 0.768987 0.503391 0.773558 11.00000 -1.20000 H01N 2 0.691532 0.463332 0.810688 11.00000 -1.20000 AFIX 0 C018 1 0.622000 0.485955 0.642071 11.00000 0.04496 0.02505 = 0.10763 0.00343 0.02596 -0.00034 AFIX 23 H01O 2 0.543717 0.476516 0.656983 11.00000 -1.20000 H01P 2 0.618627 0.518035 0.623150 11.00000 -1.20000 AFIX 0 C019 1 0.990727 0.324056 0.503914 11.00000 0.03024 0.06851 = 0.07963 -0.01858 0.01728 0.00351 AFIX 23 H01Q 2 1.042203 0.341216 0.462247 11.00000 -1.20000 H01R 2 1.041847 0.305562 0.562984 11.00000 -1.20000 AFIX 0 B1 3 0.443056 0.388056 0.669957 11.00000 0.02097 0.02344 = 0.02829 0.00169 0.00298 -0.00116 B2 3 0.545159 0.380606 0.798352 11.00000 0.02381 0.02557 = 0.02673 0.00188 0.00340 -0.00225 O5 6 0.265791 0.432856 0.896008 11.00000 0.03714 0.03927 = 0.05792 -0.00842 0.01720 0.00530 C00Y 1 0.146906 0.419179 0.905275 11.00000 0.04506 0.04226 = 0.04692 -0.00829 0.01838 -0.00228 AFIX 23 H00G 2 0.150732 0.394981 0.962162 11.00000 -1.20000 H00H 2 0.101675 0.408464 0.830445 11.00000 -1.20000 AFIX 0 C01C 1 0.154331 0.498684 0.905800 11.00000 0.08760 0.04085 = 0.10327 0.00599 0.04433 0.01931 AFIX 23 H01S 2 0.154435 0.524802 0.956319 11.00000 -1.20000 H01T 2 0.119364 0.507357 0.825940 11.00000 -1.20000 AFIX 0 C01E 1 0.278462 0.480336 0.915481 11.00000 0.06188 0.04324 = 0.13688 -0.02453 0.04501 -0.00817 AFIX 23 H01U 2 0.317835 0.494206 0.857637 11.00000 -1.20000 H01V 2 0.327246 0.486370 0.992536 11.00000 -1.20000 AFIX 0 C017 1 0.087088 0.460499 0.943784 11.00000 0.04331 0.05698 = 0.06734 -0.01354 0.01543 0.00840 AFIX 23 H01W 2 0.001492 0.461722 0.906684 11.00000 -1.20000 H01X 2 0.094479 0.460707 1.027935 11.00000 -1.20000 AFIX 0 O4 6 0.192435 0.236098 0.391542 11.00000 0.12047 0.10818 = 0.09117 0.02629 0.04966 -0.00716 C01A 1 0.237467 0.259726 0.215040 11.00000 0.07597 0.04656 = 0.07312 0.00219 0.03229 -0.00281 AFIX 23 H01Y 2 0.305020 0.279898 0.211718 11.00000 -1.20000 H 2 0.179515 0.261234 0.141161 11.00000 -1.20000 AFIX 0 C01B 1 0.281763 0.211709 0.240976 11.00000 0.05318 0.05060 = 0.08649 -0.00790 0.00941 0.00493 AFIX 23 H01Z 2 0.264941 0.193148 0.170993 11.00000 -1.20000 HA 2 0.368533 0.211057 0.273527 11.00000 -1.20000 AFIX 0 C01F 1 0.211044 0.195959 0.327532 11.00000 0.07666 0.05545 = 0.10468 0.03132 -0.00947 -0.01990 AFIX 23 H01 2 0.133784 0.183037 0.288758 11.00000 -1.20000 HB 2 0.256214 0.173316 0.379121 11.00000 -1.20000 AFIX 0 C01G 1 0.179556 0.271919 0.311689 11.00000 0.08184 0.07441 = 0.09557 0.02260 0.04734 0.02501 AFIX 23 H0AA 2 0.217239 0.299052 0.349942 11.00000 -1.20000 HC 2 0.093838 0.278165 0.282389 11.00000 -1.20000 AFIX 0 HKLF 4 REM exp_2691_a.res in P2(1)/c REM R1 = 0.0590 for 7134 Fo > 4sig(Fo) and 0.0713 for all 8653 data REM 469 parameters refined using 0 restraints END WGHT 0.0706 2.9518 REM Highest difference peak 0.805, deepest hole -0.376, 1-sigma level 0.051 Q1 1 0.1035 0.2203 0.3023 11.00000 0.05 0.81 REM The information below was added by Olex2. REM REM R1 = 0.0590 for 7134 Fo > 4sig(Fo) and 0.0713 for all 56584 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.81, deepest hole -0.38 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0713 REM R1_gt = 0.0590 REM wR_ref = 0.1598 REM GOOF = 1.041 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 56584 REM Reflections_gt = 7134 REM Parameters = n/a REM Hole = -0.38 REM Peak = 0.81 REM Flack = n/a ; _cod_data_source_file c9dt02118c2.cif _cod_data_source_block 2a-2THF _cod_database_code 1551212 _shelx_shelxl_version_number 2017/1 _chemical_oxdiff_formula 'C H B N O Mg' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.990 _shelx_estimated_absorpt_t_min 0.990 _reflns_odcompleteness_completeness 99.95 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 27.42 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups 2.a Secondary CH2 refined with riding coordinates: C00S(H00a,H00b), C00V(H00c,H00d), C00Z(H00e,H00f), C01D(H01a,H01b), C010(H01c, H01d), C012(H01e,H01f), C013(H01g,H01h), C014(H01i,H01j), C015(H01k,H01l), C016(H01m,H01n), C018(H01o,H01p), C019(H01q,H01r), C00Y(H00g,H00h), C01C(H01s, H01t), C01E(H01u,H01v), C017(H01w,H01x), C01A(H01y,H), C01B(H01z,Ha), C01F(H01, Hb), C01G(H0aa,Hc) 2.b Aromatic/amide H refined with riding coordinates: N1(H1), N4(H4), C9(H9), C7(H7), C8(H8), C1(H1a), C18(H18), C3(H3), C2(H2), C19(H19), C20(H20), C12(H12), C14(H14), C13(H13) ; _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling - Detector area scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.578 _oxdiff_exptl_absorpt_empirical_full_min 0.676 loop_ _space_group_symop_operation_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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn Mg1 Mg 0.65258(5) 0.35394(2) 0.62210(5) 0.02360(15) Uani 1 1 d . O3 O 0.60286(12) 0.28507(4) 0.60628(12) 0.0309(3) Uani 1 1 d . O2 O 0.79809(12) 0.33146(5) 0.55093(12) 0.0323(3) Uani 1 1 d . O1 O 0.72729(12) 0.42113(4) 0.60437(12) 0.0333(3) Uani 1 1 d . N2 N 0.47847(13) 0.37549(5) 0.56546(13) 0.0239(3) Uani 1 1 d . N1 N 0.32609(13) 0.40849(5) 0.66355(13) 0.0269(3) Uani 1 1 d . H1 H 0.304515 0.415883 0.727562 0.032 Uiso 1 1 calc R N3 N 0.65935(13) 0.36059(5) 0.79557(13) 0.0254(3) Uani 1 1 d . N4 N 0.52335(14) 0.39622(5) 0.90772(13) 0.0288(3) Uani 1 1 d . H4 H 0.452460 0.406756 0.910403 0.035 Uiso 1 1 calc R C4 C 0.24664(15) 0.41681(6) 0.55931(16) 0.0250(4) Uani 1 1 d . C10 C 0.39952(15) 0.38214(6) 0.46097(15) 0.0235(3) Uani 1 1 d . C5 C 0.28241(15) 0.40239(6) 0.45579(15) 0.0236(3) Uani 1 1 d . C6 C 0.20194(16) 0.40974(6) 0.34697(16) 0.0274(4) Uani 1 1 d . C17 C 0.74548(16) 0.35668(6) 0.89687(16) 0.0267(4) Uani 1 1 d . C16 C 0.72362(16) 0.37454(6) 1.00432(16) 0.0272(4) Uani 1 1 d . C11 C 0.61048(17) 0.39517(6) 1.00884(16) 0.0278(4) Uani 1 1 d . C9 C 0.43118(17) 0.37063(6) 0.35647(16) 0.0283(4) Uani 1 1 d . H9 H 0.507627 0.358266 0.357193 0.034 Uiso 1 1 calc R C7 C 0.23877(18) 0.39592(7) 0.24460(16) 0.0319(4) Uani 1 1 d . H7 H 0.186382 0.399556 0.172494 0.038 Uiso 1 1 calc R C8 C 0.35094(18) 0.37718(7) 0.25036(16) 0.0319(4) Uani 1 1 d . H8 H 0.374328 0.368584 0.181596 0.038 Uiso 1 1 calc R C1 C 0.09011(17) 0.43183(7) 0.34515(18) 0.0330(4) Uani 1 1 d . H1A H 0.036756 0.436744 0.274152 0.040 Uiso 1 1 calc R C18 C 0.85720(17) 0.33609(7) 0.89880(17) 0.0321(4) Uani 1 1 d . H18 H 0.873385 0.324009 0.830050 0.039 Uiso 1 1 calc R C3 C 0.13641(16) 0.43879(7) 0.55322(18) 0.0311(4) Uani 1 1 d . H3 H 0.113886 0.448738 0.621304 0.037 Uiso 1 1 calc R C15 C 0.81500(18) 0.37204(7) 1.10817(17) 0.0327(4) Uani 1 1 d . C2 C 0.05939(17) 0.44602(7) 0.44564(19) 0.0347(4) Uani 1 1 d . H2 H -0.014438 0.460822 0.442488 0.042 Uiso 1 1 calc R C19 C 0.94587(18) 0.33308(7) 1.00147(19) 0.0385(5) Uani 1 1 d . H19 H 1.019528 0.318827 1.000025 0.046 Uiso 1 1 calc R C20 C 0.92617(18) 0.35066(7) 1.10340(18) 0.0386(5) Uani 1 1 d . H20 H 0.986664 0.348560 1.170692 0.046 Uiso 1 1 calc R C12 C 0.5903(2) 0.41321(7) 1.11219(17) 0.0349(4) Uani 1 1 d . H12 H 0.516151 0.426880 1.114747 0.042 Uiso 1 1 calc R C00S C 0.49677(19) 0.26619(7) 0.53085(19) 0.0364(4) Uani 1 1 d . H00A H 0.494654 0.274333 0.450041 0.044 Uiso 1 1 calc R H00B H 0.422937 0.277095 0.552750 0.044 Uiso 1 1 calc R C14 C 0.7901(2) 0.39092(8) 1.21162(17) 0.0394(5) Uani 1 1 d . H14 H 0.849027 0.389692 1.280212 0.047 Uiso 1 1 calc R C13 C 0.6814(2) 0.41084(8) 1.21247(18) 0.0409(5) Uani 1 1 d . H13 H 0.667337 0.423210 1.281728 0.049 Uiso 1 1 calc R C00V C 0.8033(2) 0.44247(7) 0.7026(2) 0.0433(5) Uani 1 1 d . H00C H 0.871387 0.457596 0.679359 0.052 Uiso 1 1 calc R H00D H 0.834656 0.420273 0.762469 0.052 Uiso 1 1 calc R C00Z C 0.5753(2) 0.21133(7) 0.6719(2) 0.0460(5) Uani 1 1 d . H00E H 0.518994 0.211713 0.724790 0.055 Uiso 1 1 calc R H00F H 0.622236 0.183463 0.683502 0.055 Uiso 1 1 calc R C01D C 0.7937(3) 0.29449(13) 0.4705(3) 0.0814(11) Uani 1 1 d . H01A H 0.721944 0.297206 0.408514 0.098 Uiso 1 1 calc R H01B H 0.788852 0.265960 0.510703 0.098 Uiso 1 1 calc R C010 C 0.6563(2) 0.45831(8) 0.5450(2) 0.0451(5) Uani 1 1 d . H01C H 0.584219 0.447188 0.491896 0.054 Uiso 1 1 calc R H01D H 0.704102 0.476217 0.501134 0.054 Uiso 1 1 calc R C012 C 0.5088(2) 0.21580(7) 0.5473(2) 0.0494(6) Uani 1 1 d . H01E H 0.429561 0.201325 0.535337 0.059 Uiso 1 1 calc R H01F H 0.555275 0.202599 0.494153 0.059 Uiso 1 1 calc R C013 C 0.9023(2) 0.29524(9) 0.4215(3) 0.0523(6) Uani 1 1 d . H01G H 0.885131 0.308352 0.343743 0.063 Uiso 1 1 calc R H01H H 0.934099 0.264831 0.417127 0.063 Uiso 1 1 calc R C014 C 0.6561(3) 0.25151(8) 0.6900(2) 0.0563(7) Uani 1 1 d . H01I H 0.663073 0.263107 0.768742 0.068 Uiso 1 1 calc R H01J H 0.736801 0.243479 0.678738 0.068 Uiso 1 1 calc R C015 C 0.9118(2) 0.35506(9) 0.5580(2) 0.0511(6) Uani 1 1 d . H01K H 0.949325 0.361367 0.638735 0.061 Uiso 1 1 calc R H01L H 0.898987 0.383523 0.515574 0.061 Uiso 1 1 calc R C016 C 0.7239(3) 0.47600(8) 0.7467(2) 0.0555(7) Uani 1 1 d . H01M H 0.768987 0.503391 0.773558 0.067 Uiso 1 1 calc R H01N H 0.691532 0.463332 0.810688 0.067 Uiso 1 1 calc R C018 C 0.6220(2) 0.48595(8) 0.6421(3) 0.0577(7) Uani 1 1 d . H01O H 0.543717 0.476516 0.656983 0.069 Uiso 1 1 calc R H01P H 0.618627 0.518035 0.623150 0.069 Uiso 1 1 calc R C019 C 0.9907(2) 0.32406(10) 0.5039(3) 0.0586(7) Uani 1 1 d . H01Q H 1.042203 0.341216 0.462247 0.070 Uiso 1 1 calc R H01R H 1.041847 0.305562 0.562984 0.070 Uiso 1 1 calc R B1 B 0.44306(18) 0.38806(7) 0.66996(18) 0.0245(4) Uani 1 1 d . B2 B 0.54516(18) 0.38061(7) 0.79835(18) 0.0256(4) Uani 1 1 d . O5 O 0.26579(14) 0.43286(5) 0.89601(15) 0.0437(4) Uani 1 1 d . C00Y C 0.1469(2) 0.41918(8) 0.9053(2) 0.0435(5) Uani 1 1 d . H00G H 0.150732 0.394981 0.962162 0.052 Uiso 1 1 calc R H00H H 0.101675 0.408464 0.830445 0.052 Uiso 1 1 calc R C01C C 0.1543(3) 0.49868(10) 0.9058(3) 0.0737(9) Uani 1 1 d . H01S H 0.154435 0.524802 0.956319 0.088 Uiso 1 1 calc R H01T H 0.119364 0.507357 0.825940 0.088 Uiso 1 1 calc R C01E C 0.2785(3) 0.48034(10) 0.9155(4) 0.0772(10) Uani 1 1 d . H01U H 0.317835 0.494206 0.857637 0.093 Uiso 1 1 calc R H01V H 0.327246 0.486370 0.992536 0.093 Uiso 1 1 calc R C017 C 0.0871(2) 0.46050(9) 0.9438(3) 0.0553(6) Uani 1 1 d . H01W H 0.001492 0.461722 0.906684 0.066 Uiso 1 1 calc R H01X H 0.094479 0.460707 1.027935 0.066 Uiso 1 1 calc R O4 O 0.1924(3) 0.23610(11) 0.3915(2) 0.1026(9) Uani 1 1 d . C01A C 0.2375(3) 0.25973(9) 0.2150(3) 0.0628(7) Uani 1 1 d . H01Y H 0.305020 0.279898 0.211718 0.075 Uiso 1 1 calc R H H 0.179515 0.261234 0.141161 0.075 Uiso 1 1 calc R C01B C 0.2818(3) 0.21171(10) 0.2410(3) 0.0641(8) Uani 1 1 d . H01Z H 0.264941 0.193148 0.170993 0.077 Uiso 1 1 calc R HA H 0.368533 0.211057 0.273527 0.077 Uiso 1 1 calc R C01F C 0.2110(3) 0.19596(11) 0.3275(3) 0.0829(11) Uani 1 1 d . H01 H 0.133784 0.183037 0.288758 0.099 Uiso 1 1 calc R HB H 0.256214 0.173316 0.379121 0.099 Uiso 1 1 calc R C01G C 0.1796(3) 0.27192(12) 0.3117(3) 0.0798(10) Uani 1 1 d . H0AA H 0.217239 0.299052 0.349942 0.096 Uiso 1 1 calc R HC H 0.093838 0.278165 0.282389 0.096 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 0.0197(3) 0.0253(3) 0.0253(3) 0.0004(2) 0.0035(2) 0.0012(2) O3 0.0280(7) 0.0257(6) 0.0366(7) 0.0054(5) 0.0010(5) -0.0018(5) O2 0.0250(6) 0.0346(7) 0.0392(7) -0.0079(6) 0.0108(6) -0.0033(5) O1 0.0305(7) 0.0289(7) 0.0394(8) 0.0014(6) 0.0046(6) -0.0022(5) N2 0.0192(7) 0.0249(7) 0.0265(7) 0.0008(6) 0.0020(6) 0.0016(5) N1 0.0225(7) 0.0334(8) 0.0246(7) -0.0007(6) 0.0044(6) 0.0035(6) N3 0.0214(7) 0.0297(8) 0.0237(7) 0.0005(6) 0.0014(6) 0.0012(6) N4 0.0241(7) 0.0340(8) 0.0283(8) -0.0006(6) 0.0051(6) 0.0030(6) C4 0.0194(8) 0.0236(8) 0.0311(9) 0.0015(7) 0.0030(7) -0.0013(6) C10 0.0219(8) 0.0204(8) 0.0272(8) 0.0015(6) 0.0032(6) -0.0020(6) C5 0.0210(8) 0.0200(8) 0.0287(9) 0.0014(6) 0.0027(7) -0.0027(6) C6 0.0248(8) 0.0238(8) 0.0310(9) 0.0030(7) -0.0005(7) -0.0035(7) C17 0.0240(8) 0.0271(9) 0.0272(9) 0.0034(7) 0.0012(7) -0.0040(7) C16 0.0264(9) 0.0278(9) 0.0261(9) 0.0030(7) 0.0022(7) -0.0059(7) C11 0.0295(9) 0.0265(9) 0.0268(9) 0.0017(7) 0.0044(7) -0.0056(7) C9 0.0256(9) 0.0299(9) 0.0295(9) -0.0009(7) 0.0056(7) 0.0017(7) C7 0.0332(10) 0.0322(10) 0.0264(9) 0.0033(7) -0.0033(7) -0.0038(8) C8 0.0378(10) 0.0328(10) 0.0251(9) -0.0008(7) 0.0064(8) -0.0026(8) C1 0.0241(9) 0.0327(10) 0.0374(10) 0.0065(8) -0.0055(7) -0.0009(7) C18 0.0269(9) 0.0368(10) 0.0309(10) 0.0021(8) 0.0019(7) 0.0021(8) C3 0.0226(9) 0.0332(10) 0.0376(10) -0.0004(8) 0.0063(7) 0.0033(7) C15 0.0317(10) 0.0341(10) 0.0291(9) 0.0043(8) -0.0016(7) -0.0105(8) C2 0.0216(9) 0.0316(10) 0.0490(12) 0.0028(8) 0.0025(8) 0.0045(7) C19 0.0243(9) 0.0436(12) 0.0441(12) 0.0090(9) -0.0010(8) 0.0016(8) C20 0.0304(10) 0.0453(12) 0.0338(10) 0.0083(9) -0.0081(8) -0.0081(9) C12 0.0394(11) 0.0361(10) 0.0309(10) -0.0038(8) 0.0109(8) -0.0053(8) C00S 0.0326(10) 0.0322(10) 0.0408(11) 0.0007(8) -0.0010(8) -0.0035(8) C14 0.0450(12) 0.0450(12) 0.0239(9) 0.0008(8) -0.0029(8) -0.0170(10) C13 0.0537(13) 0.0421(12) 0.0273(10) -0.0053(8) 0.0095(9) -0.0146(10) C00V 0.0428(12) 0.0368(11) 0.0450(12) 0.0038(9) -0.0034(9) -0.0130(9) C00Z 0.0557(14) 0.0302(11) 0.0493(13) 0.0086(9) 0.0045(11) 0.0001(10) C01D 0.0593(17) 0.095(2) 0.101(2) -0.067(2) 0.0428(17) -0.0289(16) C010 0.0409(12) 0.0405(12) 0.0497(13) 0.0182(10) -0.0001(10) -0.0070(9) C012 0.0574(15) 0.0300(11) 0.0545(14) -0.0017(10) -0.0033(11) -0.0046(10) C013 0.0511(14) 0.0442(13) 0.0695(17) -0.0124(12) 0.0308(13) 0.0007(11) C014 0.0585(15) 0.0375(12) 0.0605(16) 0.0194(11) -0.0175(12) -0.0033(11) C015 0.0298(11) 0.0588(15) 0.0689(16) -0.0236(12) 0.0202(11) -0.0122(10) C016 0.0806(19) 0.0344(12) 0.0558(15) -0.0063(10) 0.0244(14) -0.0149(12) C018 0.0450(13) 0.0250(11) 0.108(2) 0.0034(12) 0.0260(14) -0.0003(9) C019 0.0302(11) 0.0685(17) 0.0796(19) -0.0186(14) 0.0173(12) 0.0035(11) B1 0.0210(9) 0.0234(9) 0.0283(10) 0.0017(7) 0.0030(7) -0.0012(7) B2 0.0238(9) 0.0256(10) 0.0267(10) 0.0019(8) 0.0034(7) -0.0023(7) O5 0.0371(8) 0.0393(8) 0.0579(10) -0.0084(7) 0.0172(7) 0.0053(6) C00Y 0.0451(12) 0.0423(12) 0.0469(12) -0.0083(10) 0.0184(10) -0.0023(10) C01C 0.088(2) 0.0409(14) 0.103(3) 0.0060(15) 0.044(2) 0.0193(14) C01E 0.0619(18) 0.0432(15) 0.137(3) -0.0245(17) 0.045(2) -0.0082(13) C017 0.0433(13) 0.0570(15) 0.0673(17) -0.0135(13) 0.0154(12) 0.0084(11) O4 0.120(2) 0.108(2) 0.0912(19) 0.0263(16) 0.0497(17) -0.0072(17) C01A 0.0760(19) 0.0466(15) 0.0731(19) 0.0022(13) 0.0323(16) -0.0028(13) C01B 0.0532(16) 0.0506(15) 0.086(2) -0.0079(14) 0.0094(15) 0.0049(12) C01F 0.077(2) 0.0554(18) 0.105(3) 0.0313(19) -0.0095(19) -0.0199(16) C01G 0.082(2) 0.074(2) 0.096(3) 0.0226(18) 0.047(2) 0.0250(18) 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' B B 0.0013 0.0007 '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' 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle O3 Mg1 O1 165.94(6) O3 Mg1 B1 98.65(6) O3 Mg1 B2 101.30(6) O2 Mg1 O3 82.72(6) O2 Mg1 O1 84.45(6) O2 Mg1 B1 168.48(6) O2 Mg1 B2 154.42(6) O1 Mg1 B1 92.80(6) O1 Mg1 B2 92.75(6) N2 Mg1 O3 93.04(6) N2 Mg1 O2 138.40(6) N2 Mg1 O1 92.73(6) N2 Mg1 B1 30.37(6) N2 Mg1 B2 67.03(6) N3 Mg1 O3 97.86(6) N3 Mg1 O2 123.93(6) N3 Mg1 O1 94.06(6) N3 Mg1 N2 97.66(6) N3 Mg1 B1 67.36(6) N3 Mg1 B2 30.74(6) B2 Mg1 B1 36.67(6) C00S O3 Mg1 126.71(11) C014 O3 Mg1 122.70(13) C014 O3 C00S 109.16(16) C01D O2 Mg1 125.32(14) C01D O2 C015 108.43(17) C015 O2 Mg1 125.44(12) C00V O1 Mg1 120.14(12) C00V O1 C010 103.41(16) C010 O1 Mg1 123.38(12) C10 N2 Mg1 137.68(12) C10 N2 B1 119.38(15) B1 N2 Mg1 102.83(11) C4 N1 H1 118.6 C4 N1 B1 122.82(15) B1 N1 H1 118.6 C17 N3 Mg1 137.12(12) C17 N3 B2 119.73(16) B2 N3 Mg1 102.36(11) C11 N4 H4 118.6 C11 N4 B2 122.88(16) B2 N4 H4 118.6 N1 C4 C5 117.25(15) N1 C4 C3 122.59(17) C3 C4 C5 120.15(17) N2 C10 C5 121.20(16) N2 C10 C9 121.17(16) C9 C10 C5 117.62(16) C4 C5 C10 120.41(16) C4 C5 C6 118.78(16) C6 C5 C10 120.78(16) C7 C6 C5 118.43(17) C7 C6 C1 122.48(17) C1 C6 C5 119.05(17) N3 C17 C16 120.73(16) N3 C17 C18 121.67(17) C18 C17 C16 117.59(16) C11 C16 C17 120.42(16) C11 C16 C15 119.03(17) C15 C16 C17 120.56(17) N4 C11 C16 117.60(16) N4 C11 C12 122.02(18) C12 C11 C16 120.37(18) C10 C9 H9 119.4 C10 C9 C8 121.23(17) C8 C9 H9 119.4 C6 C7 H7 119.8 C8 C7 C6 120.32(17) C8 C7 H7 119.8 C9 C8 H8 119.2 C7 C8 C9 121.58(18) C7 C8 H8 119.2 C6 C1 H1A 119.6 C2 C1 C6 120.80(18) C2 C1 H1A 119.6 C17 C18 H18 119.2 C17 C18 C19 121.59(19) C19 C18 H18 119.2 C4 C3 H3 119.9 C4 C3 C2 120.13(18) C2 C3 H3 119.9 C20 C15 C16 118.63(19) C20 C15 C14 122.87(19) C14 C15 C16 118.49(19) C1 C2 C3 121.06(18) C1 C2 H2 119.5 C3 C2 H2 119.5 C18 C19 H19 119.5 C20 C19 C18 121.0(2) C20 C19 H19 119.5 C15 C20 H20 119.7 C19 C20 C15 120.62(18) C19 C20 H20 119.7 C11 C12 H12 120.2 C11 C12 C13 119.7(2) C13 C12 H12 120.2 O3 C00S H00A 110.7 O3 C00S H00B 110.7 O3 C00S C012 105.21(17) H00A C00S H00B 108.8 C012 C00S H00A 110.7 C012 C00S H00B 110.7 C15 C14 H14 119.6 C13 C14 C15 120.90(19) C13 C14 H14 119.6 C12 C13 H13 119.2 C14 C13 C12 121.52(19) C14 C13 H13 119.2 O1 C00V H00C 110.6 O1 C00V H00D 110.6 O1 C00V C016 105.65(19) H00C C00V H00D 108.7 C016 C00V H00C 110.6 C016 C00V H00D 110.6 H00E C00Z H00F 109.0 C012 C00Z H00E 111.0 C012 C00Z H00F 111.0 C014 C00Z H00E 111.0 C014 C00Z H00F 111.0 C014 C00Z C012 103.72(19) O2 C01D H01A 109.8 O2 C01D H01B 109.8 O2 C01D C013 109.2(2) H01A C01D H01B 108.3 C013 C01D H01A 109.8 C013 C01D H01B 109.8 O1 C010 H01C 110.9 O1 C010 H01D 110.9 O1 C010 C018 104.36(19) H01C C010 H01D 108.9 C018 C010 H01C 110.9 C018 C010 H01D 110.9 C00S C012 H01E 111.2 C00S C012 H01F 111.2 C00Z C012 C00S 103.03(18) C00Z C012 H01E 111.2 C00Z C012 H01F 111.2 H01E C012 H01F 109.1 C01D C013 H01G 110.8 C01D C013 H01H 110.8 C01D C013 C019 104.7(2) H01G C013 H01H 108.9 C019 C013 H01G 110.8 C019 C013 H01H 110.8 O3 C014 C00Z 107.28(19) O3 C014 H01I 110.3 O3 C014 H01J 110.3 C00Z C014 H01I 110.3 C00Z C014 H01J 110.3 H01I C014 H01J 108.5 O2 C015 H01K 110.6 O2 C015 H01L 110.6 O2 C015 C019 105.89(19) H01K C015 H01L 108.7 C019 C015 H01K 110.6 C019 C015 H01L 110.6 C00V C016 H01M 110.8 C00V C016 H01N 110.8 C00V C016 C018 104.7(2) H01M C016 H01N 108.9 C018 C016 H01M 110.8 C018 C016 H01N 110.8 C010 C018 C016 103.61(19) C010 C018 H01O 111.0 C010 C018 H01P 111.0 C016 C018 H01O 111.0 C016 C018 H01P 111.0 H01O C018 H01P 109.0 C013 C019 C015 104.25(19) C013 C019 H01Q 110.9 C013 C019 H01R 110.9 C015 C019 H01Q 110.9 C015 C019 H01R 110.9 H01Q C019 H01R 108.9 N2 B1 Mg1 46.81(8) N2 B1 N1 118.86(16) N2 B1 B2 118.13(15) N1 B1 Mg1 165.19(14) N1 B1 B2 122.93(16) B2 B1 Mg1 71.34(10) N3 B2 Mg1 46.89(9) N3 B2 N4 118.44(16) N3 B2 B1 118.76(16) N4 B2 Mg1 163.83(14) N4 B2 B1 122.68(16) B1 B2 Mg1 72.00(10) C00Y O5 C01E 109.44(18) O5 C00Y H00G 110.5 O5 C00Y H00H 110.5 O5 C00Y C017 106.06(19) H00G C00Y H00H 108.7 C017 C00Y H00G 110.5 C017 C00Y H00H 110.5 H01S C01C H01T 109.1 C01E C01C H01S 111.1 C01E C01C H01T 111.1 C017 C01C H01S 111.1 C017 C01C H01T 111.1 C017 C01C C01E 103.3(2) O5 C01E C01C 106.7(2) O5 C01E H01U 110.4 O5 C01E H01V 110.4 C01C C01E H01U 110.4 C01C C01E H01V 110.4 H01U C01E H01V 108.6 C00Y C017 H01W 111.0 C00Y C017 H01X 111.0 C01C C017 C00Y 104.0(2) C01C C017 H01W 111.0 C01C C017 H01X 111.0 H01W C017 H01X 109.0 C01G O4 C01F 106.3(3) H01Y C01A H 108.9 C01B C01A H01Y 110.8 C01B C01A H 110.8 C01G C01A H01Y 110.8 C01G C01A H 110.8 C01G C01A C01B 104.8(3) C01A C01B H01Z 111.1 C01A C01B HA 111.1 H01Z C01B HA 109.1 C01F C01B C01A 103.3(3) C01F C01B H01Z 111.1 C01F C01B HA 111.1 O4 C01F C01B 104.6(2) O4 C01F H01 110.8 O4 C01F HB 110.8 C01B C01F H01 110.8 C01B C01F HB 110.8 H01 C01F HB 108.9 O4 C01G C01A 109.2(3) O4 C01G H0AA 109.8 O4 C01G HC 109.8 C01A C01G H0AA 109.8 C01A C01G HC 109.8 H0AA C01G HC 108.3 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Mg1 O3 2.1031(14) Mg1 O2 2.0851(14) Mg1 O1 2.1765(14) Mg1 N2 2.0314(15) Mg1 N3 2.0228(16) Mg1 B1 2.717(2) Mg1 B2 2.706(2) O3 C00S 1.440(2) O3 C014 1.433(2) O2 C01D 1.433(3) O2 C015 1.440(2) O1 C00V 1.428(3) O1 C010 1.446(3) N2 C10 1.368(2) N2 B1 1.409(3) N1 H1 0.8600 N1 C4 1.377(2) N1 B1 1.431(2) N3 C17 1.372(2) N3 B2 1.416(2) N4 H4 0.8600 N4 C11 1.372(2) N4 B2 1.426(3) C4 C5 1.415(3) C4 C3 1.385(2) C10 C5 1.433(2) C10 C9 1.382(3) C5 C6 1.418(2) C6 C7 1.403(3) C6 C1 1.409(3) C17 C16 1.428(3) C17 C18 1.388(3) C16 C11 1.418(3) C16 C15 1.422(3) C11 C12 1.380(3) C9 H9 0.9300 C9 C8 1.389(3) C7 H7 0.9300 C7 C8 1.363(3) C8 H8 0.9300 C1 H1A 0.9300 C1 C2 1.356(3) C18 H18 0.9300 C18 C19 1.396(3) C3 H3 0.9300 C3 C2 1.389(3) C15 C20 1.408(3) C15 C14 1.410(3) C2 H2 0.9300 C19 H19 0.9300 C19 C20 1.358(3) C20 H20 0.9300 C12 H12 0.9300 C12 C13 1.390(3) C00S H00A 0.9700 C00S H00B 0.9700 C00S C012 1.500(3) C14 H14 0.9300 C14 C13 1.355(3) C13 H13 0.9300 C00V H00C 0.9700 C00V H00D 0.9700 C00V C016 1.490(4) C00Z H00E 0.9700 C00Z H00F 0.9700 C00Z C012 1.500(3) C00Z C014 1.480(3) C01D H01A 0.9700 C01D H01B 0.9700 C01D C013 1.448(4) C010 H01C 0.9700 C010 H01D 0.9700 C010 C018 1.509(4) C012 H01E 0.9700 C012 H01F 0.9700 C013 H01G 0.9700 C013 H01H 0.9700 C013 C019 1.498(4) C014 H01I 0.9700 C014 H01J 0.9700 C015 H01K 0.9700 C015 H01L 0.9700 C015 C019 1.498(3) C016 H01M 0.9700 C016 H01N 0.9700 C016 C018 1.523(4) C018 H01O 0.9700 C018 H01P 0.9700 C019 H01Q 0.9700 C019 H01R 0.9700 B1 B2 1.706(3) O5 C00Y 1.418(3) O5 C01E 1.420(3) C00Y H00G 0.9700 C00Y H00H 0.9700 C00Y C017 1.503(3) C01C H01S 0.9700 C01C H01T 0.9700 C01C C01E 1.476(4) C01C C017 1.473(4) C01E H01U 0.9700 C01E H01V 0.9700 C017 H01W 0.9700 C017 H01X 0.9700 O4 C01F 1.438(5) O4 C01G 1.397(4) C01A H01Y 0.9700 C01A H 0.9700 C01A C01B 1.510(4) C01A C01G 1.458(4) C01B H01Z 0.9700 C01B HA 0.9700 C01B C01F 1.482(5) C01F H01 0.9700 C01F HB 0.9700 C01G H0AA 0.9700 C01G HC 0.9700