#------------------------------------------------------------------------------ #$Date: 2014-12-24 13:19:24 +0200 (Wed, 24 Dec 2014) $ #$Revision: 129041 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/11/60/7116098.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_7116098 loop_ _publ_author_name 'T. Kruczynski' 'P. Henke' 'T. Augenstein' 'N. Arleth' 'F. Breher' 'H. Schnockel' _publ_section_title ; From MgBr via single-electron transfer (SET) to a paramagnetic Mg(II) compound and back to Mg(I): [MgBr(L^1^)^.^]2 and [K(thf)3]2[Mg2(L^1^)2], L^1^ == RN[double bond, length as m-dash]C(Me)C(Me)[double bond, length as m-dash]NR, R == 2,6-diisopropylphenyl ; _journal_name_full Chem.Commun. _journal_page_first 15677 _journal_paper_doi 10.1039/C4cc07680J _journal_volume 50 _journal_year 2014 _chemical_formula_moiety 'C36 H60 Mg N2 O2' _chemical_formula_sum 'C36 H60 Mg N2 O2' _chemical_formula_weight 577.17 _chemical_name_systematic ; ? ; _space_group_crystal_system orthorhombic _space_group_IT_number 61 _space_group_name_Hall '-P 2ac 2ab' _space_group_name_H-M_alt 'P b c a' _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _atom_sites_solution_hydrogens geom _audit_creation_date 2014-09-19 _audit_creation_method ; Olex2 1.2 (compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 16.250(3) _cell_length_b 16.383(3) _cell_length_c 26.392(5) _cell_measurement_reflns_used 42464 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 26.26 _cell_measurement_theta_min 1.25 _cell_volume 7026(2) _computing_cell_refinement 'STOE X-AREA, PLATON (A.L.Spek, 2005)' _computing_data_collection 'STOE X-AREA' _computing_data_reduction 'STOE X-RED, PLATON (A.L.Spek, 2005)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2008)' _diffrn_ambient_temperature 150(2) _diffrn_detector_area_resol_mean 6.67 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.970 _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_measurement_method 'rotation method' _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1001 _diffrn_reflns_av_unetI/netI 0.0728 _diffrn_reflns_laue_measured_fraction_full 0.998 _diffrn_reflns_laue_measured_fraction_max 0.970 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_number 44251 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.970 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.215 _diffrn_reflns_theta_min 1.543 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _exptl_absorpt_coefficient_mu 0.082 _exptl_absorpt_correction_type none _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.091 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 2544 _exptl_crystal_size_max 0.419 _exptl_crystal_size_mid 0.397 _exptl_crystal_size_min 0.136 _refine_diff_density_max 0.347 _refine_diff_density_min -0.192 _refine_diff_density_rms 0.040 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.908 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 384 _refine_ls_number_reflns 6856 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.908 _refine_ls_R_factor_all 0.0881 _refine_ls_R_factor_gt 0.0483 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0535P)^2^] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0968 _refine_ls_wR_factor_ref 0.1080 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4389 _reflns_number_total 6856 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file c4cc07680j2.cif _[local]_cod_data_source_block pbcda _cod_database_code 7116098 _shelxl_version_number 2013-2 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C26(H26), C11(H11), C23(H23), C14(H14) 2.b Secondary CH2 refined with riding coordinates: C33(H33A,H33B), C29(H29A,H29B), C31(H31A,H31B), C35(H35A,H35B) 2.c Aromatic/amide H refined with riding coordinates: C9(H9), C8(H8), C7(H7), C21(H21), C20(H20), C19(H19) 2.d Idealised Me refined as rotating group: C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C15(H15A,H15B,H15C), C27(H27A,H27B, H27C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C13(H13A,H13B,H13C), C28(H28A, H28B,H28C), C4(H4A,H4B,H4C), C3(H3A,H3B,H3C), C36(H36A,H36B,H36C), C32(H32A, H32B,H32C), C34(H34A,H34B,H34C), C30(H30A,H30B,H30C) ; _shelx_res_file ; TITL pbcda in Pbca #61 CELL 0.71073 16.2499 16.3835 26.3923 90 90 90 ZERR 8 0.0032 0.0033 0.0053 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM 0.5+X,0.5-Y,-Z SYMM -X,0.5+Y,0.5-Z SFAC C H Mg N O UNIT 288 480 8 16 16 L.S. 8 PLAN 2 TEMP -123(2) REM reset to Pbca #61 BOND $H MORE -1 CONF fmap 2 acta REM C:/Users/me/Desktop/publikacjaMg/struktury/tkm160/pbcda.hkl WGHT 0.053500 FVAR 0.07315 MG1 3 0.519382 0.167269 0.364366 11.00000 0.02520 0.02278 = 0.02468 -0.00116 0.00049 0.00194 O2 5 0.522049 0.062407 0.321587 11.00000 0.03048 0.02775 = 0.03165 -0.00790 -0.00218 0.00284 C17 1 0.574000 0.324313 0.307614 11.00000 0.02375 0.02777 = 0.02388 0.00260 -0.00193 0.00332 C24 1 0.519010 0.518135 0.371332 11.00000 0.03489 0.03895 = 0.03930 -0.00678 -0.00287 0.00735 AFIX 137 H24A 2 0.492064 0.534393 0.402982 11.00000 -1.50000 H24B 2 0.478444 0.517416 0.343860 11.00000 -1.50000 H24C 2 0.562734 0.557191 0.363192 11.00000 -1.50000 AFIX 0 C9 1 0.381234 0.196151 0.539832 11.00000 0.03648 0.03693 = 0.02619 -0.00438 0.00133 0.00312 AFIX 43 H9 2 0.400459 0.222930 0.569484 11.00000 -1.20000 AFIX 0 C5 1 0.384864 0.178510 0.448973 11.00000 0.02367 0.02582 = 0.02463 0.00043 0.00138 0.00499 C18 1 0.620839 0.297017 0.265356 11.00000 0.03062 0.03251 = 0.02945 0.00065 0.00382 -0.00035 C26 1 0.601707 0.216576 0.239386 11.00000 0.04124 0.03448 = 0.03416 -0.00498 0.01036 0.00068 AFIX 13 H26 2 0.567300 0.183757 0.263298 11.00000 -1.20000 AFIX 0 C25 1 0.619180 0.434340 0.420422 11.00000 0.04151 0.03395 = 0.03031 -0.00293 -0.00489 0.00333 AFIX 137 H25A 2 0.665487 0.469488 0.410944 11.00000 -1.50000 H25B 2 0.639168 0.378766 0.426519 11.00000 -1.50000 H25C 2 0.593377 0.455468 0.451315 11.00000 -1.50000 AFIX 0 C8 1 0.323465 0.135375 0.544367 11.00000 0.03646 0.04096 = 0.02484 0.00242 0.00693 0.00647 AFIX 43 H8 2 0.302810 0.120593 0.576766 11.00000 -1.20000 AFIX 0 C7 1 0.295848 0.096181 0.501627 11.00000 0.02907 0.03130 = 0.03375 0.00511 0.00693 0.00020 AFIX 43 H7 2 0.255424 0.054599 0.504768 11.00000 -1.20000 AFIX 0 C11 1 0.473845 0.288311 0.489665 11.00000 0.04466 0.03856 = 0.02727 -0.00708 0.00169 -0.00928 AFIX 13 H11 2 0.498501 0.287089 0.454957 11.00000 -1.20000 AFIX 0 C23 1 0.556000 0.433247 0.377494 11.00000 0.03053 0.02709 = 0.02746 -0.00317 -0.00238 -0.00276 AFIX 13 H23 2 0.510753 0.395008 0.387296 11.00000 -1.20000 AFIX 0 C14 1 0.295034 0.070196 0.407604 11.00000 0.03395 0.03828 = 0.03015 -0.00010 0.00300 -0.00877 AFIX 13 H14 2 0.307896 0.104747 0.377390 11.00000 -1.20000 AFIX 0 C21 1 0.658120 0.446876 0.307594 11.00000 0.03178 0.02824 = 0.03548 -0.00055 -0.00384 -0.00525 AFIX 43 H21 2 0.671173 0.498449 0.321951 11.00000 -1.20000 AFIX 0 C22 1 0.595094 0.401341 0.328995 11.00000 0.02418 0.03013 = 0.02516 0.00250 -0.00248 0.00256 C10 1 0.412324 0.219482 0.492820 11.00000 0.03018 0.02912 = 0.02716 -0.00266 0.00158 0.00214 C20 1 0.702322 0.420300 0.266497 11.00000 0.02913 0.04328 = 0.03998 0.00367 0.00737 -0.00926 AFIX 43 H20 2 0.745031 0.452842 0.252494 11.00000 -1.20000 AFIX 0 C6 1 0.325825 0.116096 0.453846 11.00000 0.02516 0.02871 = 0.02928 0.00104 0.00101 0.00245 C19 1 0.683306 0.345334 0.246030 11.00000 0.03455 0.04387 = 0.03710 -0.00334 0.01053 -0.00211 AFIX 43 H19 2 0.713980 0.326176 0.217789 11.00000 -1.20000 AFIX 0 C15 1 0.340672 -0.009428 0.400828 11.00000 0.04708 0.05303 = 0.05966 -0.02396 -0.00288 -0.00228 AFIX 137 H15A 2 0.400055 0.001003 0.400629 11.00000 -1.50000 H15B 2 0.324459 -0.034561 0.368646 11.00000 -1.50000 H15C 2 0.327098 -0.046360 0.428816 11.00000 -1.50000 AFIX 0 C27 1 0.677534 0.166192 0.227078 11.00000 0.06243 0.04216 = 0.05518 0.00006 0.01333 0.01006 AFIX 137 H27A 2 0.709821 0.193936 0.200868 11.00000 -1.50000 H27B 2 0.660635 0.112317 0.214747 11.00000 -1.50000 H27C 2 0.711088 0.159802 0.257676 11.00000 -1.50000 AFIX 0 C12 1 0.431386 0.370574 0.496079 11.00000 0.06550 0.03732 = 0.05300 -0.00870 0.00551 -0.00980 AFIX 137 H12A 2 0.390176 0.377603 0.469322 11.00000 -1.50000 H12B 2 0.472310 0.414356 0.493794 11.00000 -1.50000 H12C 2 0.404360 0.372679 0.529248 11.00000 -1.50000 AFIX 0 C16 1 0.202972 0.056047 0.407496 11.00000 0.03822 0.05916 = 0.04766 -0.00717 -0.00487 -0.00853 AFIX 137 H16A 2 0.188187 0.019914 0.435652 11.00000 -1.50000 H16B 2 0.186689 0.030693 0.375393 11.00000 -1.50000 H16C 2 0.174443 0.108376 0.411372 11.00000 -1.50000 AFIX 0 C13 1 0.543993 0.279996 0.527639 11.00000 0.05307 0.06322 = 0.05511 -0.00568 -0.00896 -0.01600 AFIX 137 H13A 2 0.522806 0.288427 0.562008 11.00000 -1.50000 H13B 2 0.586305 0.320941 0.520285 11.00000 -1.50000 H13C 2 0.567980 0.225274 0.525045 11.00000 -1.50000 AFIX 0 C28 1 0.550980 0.230374 0.192090 11.00000 0.08818 0.03901 = 0.07339 -0.01561 -0.03331 0.00592 AFIX 137 H28A 2 0.499256 0.257438 0.201162 11.00000 -1.50000 H28B 2 0.539007 0.177756 0.176042 11.00000 -1.50000 H28C 2 0.581817 0.264865 0.168429 11.00000 -1.50000 AFIX 0 N2 4 0.418594 0.197943 0.400947 11.00000 0.02557 0.02594 = 0.02215 0.00106 0.00254 0.00143 C4 1 0.300785 0.292992 0.387607 11.00000 0.02761 0.03246 = 0.03234 0.00113 0.00001 0.00237 AFIX 137 H4A 2 0.263079 0.250056 0.376230 11.00000 -1.50000 H4B 2 0.287868 0.344053 0.369976 11.00000 -1.50000 H4C 2 0.294638 0.300907 0.424217 11.00000 -1.50000 AFIX 0 N1 4 0.513601 0.273003 0.327704 11.00000 0.02560 0.02410 = 0.02595 0.00040 0.00246 0.00042 C1 1 0.434289 0.305317 0.339889 11.00000 0.02431 0.02328 = 0.02382 -0.00291 -0.00286 0.00033 C3 1 0.400644 0.368658 0.303974 11.00000 0.03046 0.03346 = 0.03010 0.00243 -0.00215 0.00101 AFIX 137 H3A 2 0.444984 0.405655 0.293679 11.00000 -1.50000 H3B 2 0.357202 0.399885 0.320932 11.00000 -1.50000 H3C 2 0.377882 0.341593 0.273972 11.00000 -1.50000 AFIX 0 C2 1 0.387778 0.268411 0.375956 11.00000 0.02384 0.02557 = 0.02348 -0.00383 -0.00219 0.00029 O1 5 0.628851 0.153999 0.401500 11.00000 0.03269 0.02994 = 0.04065 0.00291 -0.00967 0.00133 C33 1 0.590694 0.006536 0.319186 11.00000 0.03875 0.03222 = 0.04355 -0.01006 -0.00212 0.00896 AFIX 23 H33A 2 0.634676 0.026359 0.342040 11.00000 -1.20000 H33B 2 0.612924 0.006514 0.284261 11.00000 -1.20000 AFIX 0 C29 1 0.695673 0.210202 0.391552 11.00000 0.03497 0.02947 = 0.05982 0.00066 -0.01374 -0.00296 AFIX 23 H29A 2 0.711340 0.237563 0.423576 11.00000 -1.20000 H29B 2 0.676425 0.252731 0.367685 11.00000 -1.20000 AFIX 0 C31 1 0.644580 0.099448 0.443447 11.00000 0.04320 0.05164 = 0.04230 0.01123 -0.00717 0.01072 AFIX 23 H31A 2 0.667413 0.130557 0.472369 11.00000 -1.20000 H31B 2 0.685429 0.057703 0.433299 11.00000 -1.20000 AFIX 0 C36 1 0.400855 0.112491 0.278074 11.00000 0.03825 0.04278 = 0.03392 -0.00778 -0.00499 0.00059 AFIX 137 H36A 2 0.363328 0.100948 0.249904 11.00000 -1.50000 H36B 2 0.428369 0.164878 0.272221 11.00000 -1.50000 H36C 2 0.369571 0.115080 0.309779 11.00000 -1.50000 AFIX 0 C32 1 0.566306 0.058964 0.458855 11.00000 0.04283 0.04617 = 0.04056 0.00798 0.00011 0.00862 AFIX 137 H32A 2 0.543906 0.028342 0.430094 11.00000 -1.50000 H32B 2 0.526494 0.100448 0.469569 11.00000 -1.50000 H32C 2 0.577070 0.021494 0.487030 11.00000 -1.50000 AFIX 0 C34 1 0.569029 -0.078833 0.333577 11.00000 0.07237 0.03177 = 0.04380 -0.00146 -0.00486 0.01088 AFIX 137 H34A 2 0.527781 -0.100139 0.309937 11.00000 -1.50000 H34B 2 0.546614 -0.079419 0.368048 11.00000 -1.50000 H34C 2 0.618455 -0.113036 0.332204 11.00000 -1.50000 AFIX 0 C35 1 0.463507 0.046600 0.281591 11.00000 0.05514 0.04186 = 0.04478 -0.01618 -0.02024 0.00482 AFIX 23 H35A 2 0.435643 -0.006105 0.288092 11.00000 -1.20000 H35B 2 0.493037 0.042152 0.248897 11.00000 -1.20000 AFIX 0 C30 1 0.769721 0.169117 0.369719 11.00000 0.04311 0.05342 = 0.05647 -0.00257 0.00120 -0.00653 AFIX 137 H30A 2 0.753507 0.137115 0.339979 11.00000 -1.50000 H30B 2 0.794042 0.132867 0.395178 11.00000 -1.50000 H30C 2 0.810177 0.210426 0.359682 11.00000 -1.50000 AFIX 0 HKLF 4 REM pbcda in Pbca #61 REM R1 = 0.0483 for 4389 Fo > 4sig(Fo) and 0.0881 for all 6856 data REM 384 parameters refined using 0 restraints END WGHT 0.0535 0.0000 REM Highest difference peak 0.347, deepest hole -0.192, 1-sigma level 0.040 Q1 1 0.5270 0.2235 0.3416 11.00000 0.05 0.35 Q2 1 0.5355 0.1151 0.3394 11.00000 0.05 0.33 ; _shelx_res_checksum 41579 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, 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 0.51938(4) 0.16727(4) 0.36437(2) 0.02422(15) Uani 1 1 d . O2 O 0.52205(8) 0.06241(7) 0.32159(4) 0.0300(3) Uani 1 1 d . C17 C 0.57400(12) 0.32431(11) 0.30761(6) 0.0251(4) Uani 1 1 d . C24 C 0.51901(14) 0.51814(12) 0.37133(7) 0.0377(5) Uani 1 1 d . H24A H 0.4921 0.5344 0.4030 0.057 Uiso 1 1 calc GR H24B H 0.4784 0.5174 0.3439 0.057 Uiso 1 1 calc GR H24C H 0.5627 0.5572 0.3632 0.057 Uiso 1 1 calc GR C9 C 0.38123(13) 0.19615(12) 0.53983(7) 0.0332(5) Uani 1 1 d . H9 H 0.4005 0.2229 0.5695 0.040 Uiso 1 1 calc R C5 C 0.38486(12) 0.17851(11) 0.44897(6) 0.0247(4) Uani 1 1 d . C18 C 0.62084(13) 0.29702(12) 0.26536(7) 0.0309(4) Uani 1 1 d . C26 C 0.60171(14) 0.21658(12) 0.23939(7) 0.0366(5) Uani 1 1 d . H26 H 0.5673 0.1838 0.2633 0.044 Uiso 1 1 calc R C25 C 0.61918(14) 0.43434(12) 0.42042(7) 0.0353(5) Uani 1 1 d . H25A H 0.6655 0.4695 0.4109 0.053 Uiso 1 1 calc GR H25B H 0.6392 0.3788 0.4265 0.053 Uiso 1 1 calc GR H25C H 0.5934 0.4555 0.4513 0.053 Uiso 1 1 calc GR C8 C 0.32347(13) 0.13537(12) 0.54437(7) 0.0341(5) Uani 1 1 d . H8 H 0.3028 0.1206 0.5768 0.041 Uiso 1 1 calc R C7 C 0.29585(13) 0.09618(12) 0.50163(7) 0.0314(5) Uani 1 1 d . H7 H 0.2554 0.0546 0.5048 0.038 Uiso 1 1 calc R C11 C 0.47385(14) 0.28831(12) 0.48966(7) 0.0368(5) Uani 1 1 d . H11 H 0.4985 0.2871 0.4550 0.044 Uiso 1 1 calc R C23 C 0.55600(13) 0.43325(11) 0.37749(6) 0.0284(4) Uani 1 1 d . H23 H 0.5108 0.3950 0.3873 0.034 Uiso 1 1 calc R C14 C 0.29503(13) 0.07020(12) 0.40760(7) 0.0341(5) Uani 1 1 d . H14 H 0.3079 0.1047 0.3774 0.041 Uiso 1 1 calc R C21 C 0.65812(13) 0.44688(12) 0.30759(7) 0.0318(5) Uani 1 1 d . H21 H 0.6712 0.4984 0.3220 0.038 Uiso 1 1 calc R C22 C 0.59509(12) 0.40134(11) 0.32899(6) 0.0265(4) Uani 1 1 d . C10 C 0.41232(13) 0.21948(11) 0.49282(6) 0.0288(4) Uani 1 1 d . C20 C 0.70232(14) 0.42030(13) 0.26650(7) 0.0375(5) Uani 1 1 d . H20 H 0.7450 0.4528 0.2525 0.045 Uiso 1 1 calc R C6 C 0.32582(12) 0.11610(11) 0.45385(6) 0.0277(4) Uani 1 1 d . C19 C 0.68331(14) 0.34533(12) 0.24603(7) 0.0385(5) Uani 1 1 d . H19 H 0.7140 0.3262 0.2178 0.046 Uiso 1 1 calc R C15 C 0.34067(16) -0.00943(15) 0.40083(9) 0.0533(6) Uani 1 1 d . H15A H 0.4001 0.0010 0.4006 0.080 Uiso 1 1 calc GR H15B H 0.3245 -0.0346 0.3686 0.080 Uiso 1 1 calc GR H15C H 0.3271 -0.0464 0.4288 0.080 Uiso 1 1 calc GR C27 C 0.67753(17) 0.16619(14) 0.22708(9) 0.0533(6) Uani 1 1 d . H27A H 0.7098 0.1939 0.2009 0.080 Uiso 1 1 calc GR H27B H 0.6606 0.1123 0.2147 0.080 Uiso 1 1 calc GR H27C H 0.7111 0.1598 0.2577 0.080 Uiso 1 1 calc GR C12 C 0.43139(18) 0.37057(14) 0.49608(9) 0.0519(6) Uani 1 1 d . H12A H 0.3902 0.3776 0.4693 0.078 Uiso 1 1 calc GR H12B H 0.4723 0.4144 0.4938 0.078 Uiso 1 1 calc GR H12C H 0.4044 0.3727 0.5292 0.078 Uiso 1 1 calc GR C16 C 0.20297(15) 0.05605(15) 0.40750(8) 0.0483(6) Uani 1 1 d . H16A H 0.1882 0.0199 0.4357 0.073 Uiso 1 1 calc GR H16B H 0.1867 0.0307 0.3754 0.073 Uiso 1 1 calc GR H16C H 0.1744 0.1084 0.4114 0.073 Uiso 1 1 calc GR C13 C 0.54399(17) 0.28000(17) 0.52764(9) 0.0571(7) Uani 1 1 d . H13A H 0.5228 0.2884 0.5620 0.086 Uiso 1 1 calc GR H13B H 0.5863 0.3209 0.5203 0.086 Uiso 1 1 calc GR H13C H 0.5680 0.2253 0.5250 0.086 Uiso 1 1 calc GR C28 C 0.5510(2) 0.23037(15) 0.19209(10) 0.0669(8) Uani 1 1 d . H28A H 0.4993 0.2574 0.2012 0.100 Uiso 1 1 calc GR H28B H 0.5390 0.1778 0.1760 0.100 Uiso 1 1 calc GR H28C H 0.5818 0.2649 0.1684 0.100 Uiso 1 1 calc GR N2 N 0.41859(10) 0.19794(9) 0.40095(5) 0.0246(3) Uani 1 1 d . C4 C 0.30079(12) 0.29299(12) 0.38761(7) 0.0308(4) Uani 1 1 d . H4A H 0.2631 0.2501 0.3762 0.046 Uiso 1 1 calc GR H4B H 0.2879 0.3441 0.3700 0.046 Uiso 1 1 calc GR H4C H 0.2946 0.3009 0.4242 0.046 Uiso 1 1 calc GR N1 N 0.51360(10) 0.27300(9) 0.32770(5) 0.0252(3) Uani 1 1 d . C1 C 0.43429(12) 0.30532(11) 0.33989(6) 0.0238(4) Uani 1 1 d . C3 C 0.40064(13) 0.36866(12) 0.30397(7) 0.0313(5) Uani 1 1 d . H3A H 0.4450 0.4057 0.2937 0.047 Uiso 1 1 calc GR H3B H 0.3572 0.3999 0.3209 0.047 Uiso 1 1 calc GR H3C H 0.3779 0.3416 0.2740 0.047 Uiso 1 1 calc GR C2 C 0.38778(12) 0.26841(11) 0.37596(6) 0.0243(4) Uani 1 1 d . O1 O 0.62885(9) 0.15400(8) 0.40150(5) 0.0344(3) Uani 1 1 d . C33 C 0.59069(14) 0.00654(12) 0.31919(8) 0.0382(5) Uani 1 1 d . H33A H 0.6347 0.0264 0.3420 0.046 Uiso 1 1 calc R H33B H 0.6129 0.0065 0.2843 0.046 Uiso 1 1 calc R C29 C 0.69567(14) 0.21020(12) 0.39155(8) 0.0414(5) Uani 1 1 d . H29A H 0.7113 0.2376 0.4236 0.050 Uiso 1 1 calc R H29B H 0.6764 0.2527 0.3677 0.050 Uiso 1 1 calc R C31 C 0.64458(15) 0.09945(14) 0.44345(8) 0.0457(6) Uani 1 1 d . H31A H 0.6674 0.1306 0.4724 0.055 Uiso 1 1 calc R H31B H 0.6854 0.0577 0.4333 0.055 Uiso 1 1 calc R C36 C 0.40086(14) 0.11249(13) 0.27807(7) 0.0383(5) Uani 1 1 d . H36A H 0.3633 0.1009 0.2499 0.057 Uiso 1 1 calc GR H36B H 0.4284 0.1649 0.2722 0.057 Uiso 1 1 calc GR H36C H 0.3696 0.1151 0.3098 0.057 Uiso 1 1 calc GR C32 C 0.56631(15) 0.05896(14) 0.45886(8) 0.0432(5) Uani 1 1 d . H32A H 0.5439 0.0283 0.4301 0.065 Uiso 1 1 calc GR H32B H 0.5265 0.1004 0.4696 0.065 Uiso 1 1 calc GR H32C H 0.5771 0.0215 0.4870 0.065 Uiso 1 1 calc GR C34 C 0.56903(17) -0.07883(13) 0.33358(8) 0.0493(6) Uani 1 1 d . H34A H 0.5278 -0.1001 0.3099 0.074 Uiso 1 1 calc GR H34B H 0.5466 -0.0794 0.3680 0.074 Uiso 1 1 calc GR H34C H 0.6185 -0.1130 0.3322 0.074 Uiso 1 1 calc GR C35 C 0.46351(15) 0.04660(14) 0.28159(8) 0.0473(6) Uani 1 1 d . H35A H 0.4356 -0.0061 0.2881 0.057 Uiso 1 1 calc R H35B H 0.4930 0.0422 0.2489 0.057 Uiso 1 1 calc R C30 C 0.76972(15) 0.16912(15) 0.36972(9) 0.0510(6) Uani 1 1 d . H30A H 0.7535 0.1371 0.3400 0.076 Uiso 1 1 calc GR H30B H 0.7940 0.1329 0.3952 0.076 Uiso 1 1 calc GR H30C H 0.8102 0.2104 0.3597 0.076 Uiso 1 1 calc GR 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 0.0252(4) 0.0228(3) 0.0247(3) -0.0012(2) 0.0005(3) 0.0019(3) O2 0.0305(9) 0.0278(7) 0.0316(6) -0.0079(5) -0.0022(6) 0.0028(6) C17 0.0238(11) 0.0278(10) 0.0239(8) 0.0026(7) -0.0019(7) 0.0033(8) C24 0.0349(13) 0.0390(11) 0.0393(11) -0.0068(9) -0.0029(10) 0.0073(10) C9 0.0365(13) 0.0369(11) 0.0262(9) -0.0044(8) 0.0013(8) 0.0031(10) C5 0.0237(11) 0.0258(10) 0.0246(9) 0.0004(7) 0.0014(7) 0.0050(8) C18 0.0306(13) 0.0325(10) 0.0294(9) 0.0006(8) 0.0038(8) -0.0004(9) C26 0.0412(14) 0.0345(11) 0.0342(10) -0.0050(8) 0.0104(9) 0.0007(10) C25 0.0415(14) 0.0340(11) 0.0303(10) -0.0029(8) -0.0049(9) 0.0033(10) C8 0.0365(13) 0.0410(12) 0.0248(9) 0.0024(8) 0.0069(8) 0.0065(10) C7 0.0291(13) 0.0313(11) 0.0338(10) 0.0051(8) 0.0069(8) 0.0002(9) C11 0.0447(15) 0.0386(12) 0.0273(9) -0.0071(8) 0.0017(9) -0.0093(10) C23 0.0305(12) 0.0271(10) 0.0275(9) -0.0032(7) -0.0024(8) -0.0028(9) C14 0.0340(13) 0.0383(11) 0.0302(10) -0.0001(8) 0.0030(9) -0.0088(10) C21 0.0318(13) 0.0282(10) 0.0355(10) -0.0006(8) -0.0038(9) -0.0053(9) C22 0.0242(12) 0.0301(10) 0.0252(9) 0.0025(7) -0.0025(7) 0.0026(8) C10 0.0302(12) 0.0291(11) 0.0272(9) -0.0027(7) 0.0016(8) 0.0021(9) C20 0.0291(13) 0.0433(13) 0.0400(11) 0.0037(9) 0.0074(9) -0.0093(10) C6 0.0252(12) 0.0287(10) 0.0293(9) 0.0010(8) 0.0010(8) 0.0025(8) C19 0.0345(14) 0.0439(13) 0.0371(11) -0.0033(9) 0.0105(9) -0.0021(10) C15 0.0471(17) 0.0530(15) 0.0597(15) -0.0240(12) -0.0029(12) -0.0023(12) C27 0.0624(18) 0.0422(13) 0.0552(13) 0.0001(11) 0.0133(12) 0.0101(12) C12 0.0655(19) 0.0373(13) 0.0530(13) -0.0087(10) 0.0055(12) -0.0098(12) C16 0.0382(15) 0.0592(15) 0.0477(13) -0.0072(11) -0.0049(10) -0.0085(12) C13 0.0531(18) 0.0632(17) 0.0551(14) -0.0057(12) -0.0090(12) -0.0160(13) C28 0.088(2) 0.0390(14) 0.0734(17) -0.0156(12) -0.0333(16) 0.0059(14) N2 0.0256(9) 0.0259(8) 0.0222(7) 0.0011(6) 0.0025(6) 0.0014(7) C4 0.0276(12) 0.0325(11) 0.0323(9) 0.0011(8) 0.0000(8) 0.0024(9) N1 0.0256(10) 0.0241(8) 0.0259(7) 0.0004(6) 0.0025(7) 0.0004(7) C1 0.0243(11) 0.0233(9) 0.0238(8) -0.0029(7) -0.0029(8) 0.0003(8) C3 0.0305(13) 0.0335(11) 0.0301(10) 0.0024(8) -0.0022(8) 0.0010(9) C2 0.0238(11) 0.0256(9) 0.0235(9) -0.0038(7) -0.0022(7) 0.0003(8) O1 0.0327(9) 0.0299(7) 0.0406(7) 0.0029(6) -0.0097(6) 0.0013(6) C33 0.0388(14) 0.0322(11) 0.0436(11) -0.0101(9) -0.0021(10) 0.0090(9) C29 0.0350(14) 0.0295(11) 0.0598(13) 0.0007(9) -0.0137(11) -0.0030(10) C31 0.0432(16) 0.0516(14) 0.0423(12) 0.0112(10) -0.0072(10) 0.0107(12) C36 0.0383(14) 0.0428(12) 0.0339(10) -0.0078(9) -0.0050(9) 0.0006(10) C32 0.0428(15) 0.0462(13) 0.0406(11) 0.0080(10) 0.0001(10) 0.0086(11) C34 0.0724(19) 0.0318(12) 0.0438(12) -0.0015(9) -0.0049(12) 0.0109(12) C35 0.0551(17) 0.0419(13) 0.0448(12) -0.0162(10) -0.0202(11) 0.0048(11) C30 0.0431(16) 0.0534(14) 0.0565(13) -0.0026(11) 0.0012(11) -0.0065(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' 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 O2 Mg1 C1 124.98(6) O2 Mg1 C2 125.93(6) N2 Mg1 O2 120.04(7) N2 Mg1 N1 88.68(7) N2 Mg1 C1 58.82(6) N2 Mg1 C2 30.13(6) N2 Mg1 O1 121.13(6) N1 Mg1 O2 117.53(6) N1 Mg1 C2 59.12(6) N1 Mg1 O1 111.58(7) C2 Mg1 C1 28.84(5) O1 Mg1 O2 98.98(6) O1 Mg1 C1 130.03(6) O1 Mg1 C2 134.02(6) C33 O2 Mg1 124.74(11) C33 O2 C35 111.28(14) C35 O2 Mg1 122.49(12) C18 C17 C22 117.42(17) N1 C17 C18 118.98(16) N1 C17 C22 123.50(15) H24A C24 H24B 109.5 H24A C24 H24C 109.5 H24B C24 H24C 109.5 C23 C24 H24A 109.5 C23 C24 H24B 109.5 C23 C24 H24C 109.5 C8 C9 H9 119.2 C8 C9 C10 121.62(18) C10 C9 H9 119.2 C10 C5 N2 120.31(17) C6 C5 C10 119.10(16) C6 C5 N2 120.55(15) C17 C18 C26 121.17(17) C19 C18 C17 120.09(17) C19 C18 C26 118.70(17) C18 C26 H26 107.2 C18 C26 C27 113.73(19) C27 C26 H26 107.2 C28 C26 C18 110.76(17) C28 C26 H26 107.2 C28 C26 C27 110.30(19) H25A C25 H25B 109.5 H25A C25 H25C 109.5 H25B C25 H25C 109.5 C23 C25 H25A 109.5 C23 C25 H25B 109.5 C23 C25 H25C 109.5 C9 C8 H8 120.3 C7 C8 C9 119.38(17) C7 C8 H8 120.3 C8 C7 H7 119.3 C8 C7 C6 121.37(19) C6 C7 H7 119.3 C10 C11 H11 107.5 C10 C11 C12 110.78(19) C10 C11 C13 113.10(18) C12 C11 H11 107.5 C12 C11 C13 110.17(18) C13 C11 H11 107.5 C24 C23 C25 109.47(15) C24 C23 H23 108.0 C25 C23 H23 108.0 C22 C23 C24 112.86(15) C22 C23 C25 110.30(17) C22 C23 H23 108.0 C6 C14 H14 107.0 C15 C14 H14 107.0 C15 C14 C6 111.16(17) C15 C14 C16 110.64(19) C16 C14 H14 107.0 C16 C14 C6 113.77(17) C22 C21 H21 118.7 C20 C21 H21 118.7 C20 C21 C22 122.53(18) C17 C22 C23 122.49(16) C21 C22 C17 119.53(17) C21 C22 C23 117.77(16) C9 C10 C5 119.04(18) C9 C10 C11 119.63(16) C5 C10 C11 121.33(16) C21 C20 H20 120.8 C21 C20 C19 118.41(19) C19 C20 H20 120.8 C5 C6 C14 120.72(16) C7 C6 C5 119.46(17) C7 C6 C14 119.82(18) C18 C19 H19 119.0 C20 C19 C18 122.00(18) C20 C19 H19 119.0 C14 C15 H15A 109.5 C14 C15 H15B 109.5 C14 C15 H15C 109.5 H15A C15 H15B 109.5 H15A C15 H15C 109.5 H15B C15 H15C 109.5 C26 C27 H27A 109.5 C26 C27 H27B 109.5 C26 C27 H27C 109.5 H27A C27 H27B 109.5 H27A C27 H27C 109.5 H27B C27 H27C 109.5 C11 C12 H12A 109.5 C11 C12 H12B 109.5 C11 C12 H12C 109.5 H12A C12 H12B 109.5 H12A C12 H12C 109.5 H12B C12 H12C 109.5 C14 C16 H16A 109.5 C14 C16 H16B 109.5 C14 C16 H16C 109.5 H16A C16 H16B 109.5 H16A C16 H16C 109.5 H16B C16 H16C 109.5 C11 C13 H13A 109.5 C11 C13 H13B 109.5 C11 C13 H13C 109.5 H13A C13 H13B 109.5 H13A C13 H13C 109.5 H13B C13 H13C 109.5 C26 C28 H28A 109.5 C26 C28 H28B 109.5 C26 C28 H28C 109.5 H28A C28 H28B 109.5 H28A C28 H28C 109.5 H28B C28 H28C 109.5 C5 N2 Mg1 134.73(12) C5 N2 C2 117.48(14) H4A C4 H4B 109.5 H4A C4 H4C 109.5 H4B C4 H4C 109.5 C2 C4 H4A 109.5 C2 C4 H4B 109.5 C2 C4 H4C 109.5 C17 N1 Mg1 132.57(13) C17 N1 C1 119.73(14) N1 C1 C3 116.11(15) C3 C1 Mg1 154.55(12) C2 C1 Mg1 75.34(11) C2 C1 N1 119.64(16) C2 C1 C3 123.05(18) C1 C3 H3A 109.5 C1 C3 H3B 109.5 C1 C3 H3C 109.5 H3A C3 H3B 109.5 H3A C3 H3C 109.5 H3B C3 H3C 109.5 N2 C2 C4 117.04(16) C4 C2 Mg1 157.76(13) C1 C2 Mg1 75.82(11) C1 C2 N2 119.42(17) C1 C2 C4 123.25(17) C29 O1 Mg1 119.90(11) C31 O1 Mg1 125.96(13) C31 O1 C29 113.55(16) O2 C33 H33A 108.8 O2 C33 H33B 108.8 O2 C33 C34 113.63(19) H33A C33 H33B 107.7 C34 C33 H33A 108.8 C34 C33 H33B 108.8 O1 C29 H29A 109.0 O1 C29 H29B 109.0 O1 C29 C30 112.79(17) H29A C29 H29B 107.8 C30 C29 H29A 109.0 C30 C29 H29B 109.0 O1 C31 H31A 109.8 O1 C31 H31B 109.8 O1 C31 C32 109.45(18) H31A C31 H31B 108.2 C32 C31 H31A 109.8 C32 C31 H31B 109.8 H36A C36 H36B 109.5 H36A C36 H36C 109.5 H36B C36 H36C 109.5 C35 C36 H36A 109.5 C35 C36 H36B 109.5 C35 C36 H36C 109.5 C31 C32 H32A 109.5 C31 C32 H32B 109.5 C31 C32 H32C 109.5 H32A C32 H32B 109.5 H32A C32 H32C 109.5 H32B C32 H32C 109.5 C33 C34 H34A 109.5 C33 C34 H34B 109.5 C33 C34 H34C 109.5 H34A C34 H34B 109.5 H34A C34 H34C 109.5 H34B C34 H34C 109.5 O2 C35 C36 111.50(16) O2 C35 H35A 109.3 O2 C35 H35B 109.3 C36 C35 H35A 109.3 C36 C35 H35B 109.3 H35A C35 H35B 108.0 C29 C30 H30A 109.5 C29 C30 H30B 109.5 C29 C30 H30C 109.5 H30A C30 H30B 109.5 H30A C30 H30C 109.5 H30B C30 H30C 109.5 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Mg1 O2 2.0562(13) Mg1 N2 1.9665(16) Mg1 N1 1.9864(15) Mg1 C1 2.7285(19) Mg1 C2 2.723(2) Mg1 O1 2.0426(15) O2 C33 1.444(2) O2 C35 1.444(2) C17 C18 1.422(3) C17 C22 1.424(3) C17 N1 1.397(2) C24 H24A 0.9800 C24 H24B 0.9800 C24 H24C 0.9800 C24 C23 1.524(3) C9 H9 0.9500 C9 C8 1.374(3) C9 C10 1.393(3) C5 C10 1.410(2) C5 C6 1.408(3) C5 N2 1.417(2) C18 C26 1.518(3) C18 C19 1.385(3) C26 H26 1.0000 C26 C27 1.518(3) C26 C28 1.513(3) C25 H25A 0.9800 C25 H25B 0.9800 C25 H25C 0.9800 C25 C23 1.529(3) C8 H8 0.9500 C8 C7 1.373(3) C7 H7 0.9500 C7 C6 1.391(2) C11 H11 1.0000 C11 C10 1.509(3) C11 C12 1.524(3) C11 C13 1.524(3) C23 H23 1.0000 C23 C22 1.522(2) C14 H14 1.0000 C14 C6 1.518(3) C14 C15 1.511(3) C14 C16 1.514(3) C21 H21 0.9500 C21 C22 1.387(3) C21 C20 1.372(3) C20 H20 0.9500 C20 C19 1.377(3) C19 H19 0.9500 C15 H15A 0.9800 C15 H15B 0.9800 C15 H15C 0.9800 C27 H27A 0.9800 C27 H27B 0.9800 C27 H27C 0.9800 C12 H12A 0.9800 C12 H12B 0.9800 C12 H12C 0.9800 C16 H16A 0.9800 C16 H16B 0.9800 C16 H16C 0.9800 C13 H13A 0.9800 C13 H13B 0.9800 C13 H13C 0.9800 C28 H28A 0.9800 C28 H28B 0.9800 C28 H28C 0.9800 N2 C2 1.421(2) C4 H4A 0.9800 C4 H4B 0.9800 C4 H4C 0.9800 C4 C2 1.502(3) N1 C1 1.430(2) C1 C3 1.508(2) C1 C2 1.358(3) C3 H3A 0.9800 C3 H3B 0.9800 C3 H3C 0.9800 O1 C29 1.448(3) O1 C31 1.446(2) C33 H33A 0.9900 C33 H33B 0.9900 C33 C34 1.491(3) C29 H29A 0.9900 C29 H29B 0.9900 C29 C30 1.494(3) C31 H31A 0.9900 C31 H31B 0.9900 C31 C32 1.491(3) C36 H36A 0.9800 C36 H36B 0.9800 C36 H36C 0.9800 C36 C35 1.487(3) C32 H32A 0.9800 C32 H32B 0.9800 C32 H32C 0.9800 C34 H34A 0.9800 C34 H34B 0.9800 C34 H34C 0.9800 C35 H35A 0.9900 C35 H35B 0.9900 C30 H30A 0.9800 C30 H30B 0.9800 C30 H30C 0.9800 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 Mg1 O2 C33 C34 123.02(16) Mg1 O2 C35 C36 -3.1(3) Mg1 N2 C2 C4 165.33(12) Mg1 N2 C2 C1 -8.65(19) Mg1 N1 C1 C3 -159.07(13) Mg1 N1 C1 C2 8.83(18) Mg1 C1 C2 N2 6.19(14) Mg1 C1 C2 C4 -167.40(17) Mg1 O1 C29 C30 -117.67(16) Mg1 O1 C31 C32 -5.0(2) C17 C18 C26 C27 -136.13(19) C17 C18 C26 C28 99.0(2) C17 C18 C19 C20 0.0(3) C17 N1 C1 Mg1 -163.14(18) C17 N1 C1 C3 37.8(2) C17 N1 C1 C2 -154.31(16) C24 C23 C22 C17 -126.55(19) C24 C23 C22 C21 58.7(2) C9 C8 C7 C6 0.7(3) C5 N2 C2 Mg1 166.53(19) C5 N2 C2 C4 -28.1(2) C5 N2 C2 C1 157.87(16) C18 C17 C22 C23 -173.34(17) C18 C17 C22 C21 1.4(3) C18 C17 N1 Mg1 67.6(2) C18 C17 N1 C1 -134.75(17) C26 C18 C19 C20 177.8(2) C25 C23 C22 C17 110.7(2) C25 C23 C22 C21 -64.1(2) C8 C9 C10 C5 -1.2(3) C8 C9 C10 C11 178.18(19) C8 C7 C6 C5 -0.9(3) C8 C7 C6 C14 178.76(19) C21 C20 C19 C18 0.7(3) C22 C17 C18 C26 -178.71(17) C22 C17 C18 C19 -1.0(3) C22 C17 N1 Mg1 -108.51(19) C22 C17 N1 C1 49.1(2) C22 C21 C20 C19 -0.3(3) C10 C9 C8 C7 0.4(3) C10 C5 C6 C7 0.0(3) C10 C5 C6 C14 -179.65(18) C10 C5 N2 Mg1 81.2(2) C10 C5 N2 C2 -80.4(2) C20 C21 C22 C17 -0.7(3) C20 C21 C22 C23 174.21(19) C6 C5 C10 C9 1.0(3) C6 C5 C10 C11 -178.39(18) C6 C5 N2 Mg1 -96.5(2) C6 C5 N2 C2 101.9(2) C19 C18 C26 C27 46.1(3) C19 C18 C26 C28 -78.7(3) C15 C14 C6 C5 97.0(2) C15 C14 C6 C7 -82.7(2) C12 C11 C10 C9 -76.1(2) C12 C11 C10 C5 103.4(2) C16 C14 C6 C5 -137.3(2) C16 C14 C6 C7 43.0(3) C13 C11 C10 C9 48.2(3) C13 C11 C10 C5 -132.4(2) N2 C5 C10 C9 -176.65(17) N2 C5 C10 C11 3.9(3) N2 C5 C6 C7 177.69(17) N2 C5 C6 C14 -2.0(3) N1 C17 C18 C26 4.9(3) N1 C17 C18 C19 -177.38(17) N1 C17 C22 C23 2.8(3) N1 C17 C22 C21 177.55(17) N1 C1 C2 Mg1 -6.41(13) N1 C1 C2 N2 -0.2(2) N1 C1 C2 C4 -173.81(15) C3 C1 C2 Mg1 160.61(17) C3 C1 C2 N2 166.80(15) C3 C1 C2 C4 -6.8(3) C33 O2 C35 C36 -169.79(18) C29 O1 C31 C32 166.13(18) C31 O1 C29 C30 70.6(2) C35 O2 C33 C34 -70.6(2)