#------------------------------------------------------------------------------ #$Date: 2021-03-05 04:27:45 +0200 (Fri, 05 Mar 2021) $ #$Revision: 262728 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/00/1560089.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_1560089 loop_ _publ_author_name 'Payne, Jack' 'McKeown, Paul' 'Driscoll, Oliver' 'Kociok-K\"ohn, Gabriele' 'Emanuelsson, Emma A. C.' 'Jones, Matthew D.' _publ_section_title ; Make or break: Mg(ii)- and Zn(ii)-catalen complexes for PLA production and recycling of commodity polyesters ; _journal_issue 8 _journal_name_full 'Polymer Chemistry' _journal_page_first 1086 _journal_page_last 1096 _journal_paper_doi 10.1039/D0PY01519A _journal_volume 12 _journal_year 2021 _chemical_formula_sum 'C84 H118 Mg2 N4 O4' _chemical_formula_weight 1296.44 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2017/1 _audit_update_record ; 2020-10-29 deposited with the CCDC. 2020-12-26 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 96.789(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.7766(3) _cell_length_b 31.3712(9) _cell_length_c 25.4191(5) _cell_measurement_reflns_used 7945 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 72.4730 _cell_measurement_theta_min 3.2990 _cell_volume 7741.5(4) _computing_cell_refinement 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)' _computing_molecular_graphics 'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565' _computing_publication_material ; 'WinGX publication routines, Farrugia, L. J., J. Appl. Crystallogr., 1999, 32, 837-838 ; _computing_structure_refinement ; SHELXL-2016/6 (Sheldrick, 2016) Sheldrick GM (2008) Acta Crystallogr A64:112-122 and C. B. H\"ubschle, G. M. Sheldrick and B. Dittrich ShelXle: a Qt graphical user interface for SHELXL J. Appl. Cryst., 44, (2011) 1281-1284. ; _computing_structure_solution ; SHELXT Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122. ; _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 150.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 8.1150 _diffrn_detector_type EosS2 _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, EosS2' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0652 _diffrn_reflns_av_unetI/netI 0.0572 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 37 _diffrn_reflns_limit_k_min -37 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 41029 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 68.228 _diffrn_reflns_theta_min 2.817 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 0.659 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.71404 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.112 _exptl_crystal_description block _exptl_crystal_F_000 2824 _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.721 _refine_diff_density_min -0.698 _refine_diff_density_rms 0.060 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 477 _refine_ls_number_reflns 7085 _refine_ls_number_restraints 5 _refine_ls_restrained_S_all 1.032 _refine_ls_R_factor_all 0.1026 _refine_ls_R_factor_gt 0.0725 _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^)+(0.0980P)^2^+12.5289P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1852 _refine_ls_wR_factor_ref 0.2051 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4919 _reflns_number_total 7085 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0py01519a2.cif _cod_data_source_block Mg(1)2 _cod_depositor_comments 'Adding full bibliography for 1560087--1560093.cif.' _cod_original_sg_symbol_H-M 'C 2/c' _cod_database_code 1560089 _shelx_shelxl_version_number 2017/1 _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. ; _oxdiff_exptl_absorpt_empirical_full_min 0.678 _oxdiff_exptl_absorpt_empirical_full_max 1.375 _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _shelx_res_file ; REM Old TITL s20mdj09 in C2/c REM SHELXT solution in C2/c REM R1 0.235, Rweak 0.110, Alpha 0.055, Orientation as input REM Formula found by SHELXT: C77 N4 O8 Mg2 REM shelxt_a.res in C2/c REM R1 = 0.0814 for 4919 Fo > 4sig(Fo) and 0.1120 for all 7085 data REM 446 parameters refined using 0 restraints REM Highest difference peak 1.303, deepest hole -0.522, 1-sigma level 0.066 TITL shelxt_a.res in C2/c C:\WORK\XSTALS\2020\s20mdj09\s20mdj09.res created by SHELXL-2017/1 at 11:09:14 on 13-Mar-2020 CELL 1.54184 9.7766 31.3712 25.4191 90.000 96.789 90.000 ZERR 4.0000 0.0003 0.0009 0.0005 0.000 0.002 0.000 LATT 7 SYMM -X, Y, 0.5-Z SFAC C H N O MG UNIT 336 472 16 16 8 MERG 2 SHEL 99999.00 0.83 FMAP 2 GRID PLAN 5 TEMP -123 BOND $H DFIX 1.51 0.002 C39 C40 DFIX 1.51 0.002 C43 C44 DFIX 1.39 0.002 C41 C42 DFIX 1.39 0.002 C42 C43 DFIX 1.39 0.002 C36 C37 L.S. 20 ACTA WGHT 0.098000 12.528901 FVAR 1.77326 0.77558 MG1 5 0.583565 0.523068 0.541158 11.00000 0.02323 0.02322 = 0.01717 -0.00155 -0.00531 0.00344 O1 4 0.447721 0.473675 0.537675 11.00000 0.02325 0.02386 = 0.01817 0.00031 -0.00216 0.00367 O2 4 0.496156 0.573615 0.564041 11.00000 0.02779 0.02590 = 0.02247 -0.00646 -0.00348 0.00182 N1 3 0.716064 0.465334 0.537184 11.00000 0.02259 0.02726 = 0.01734 0.00053 0.00147 0.00078 N2 3 0.756672 0.537671 0.594326 11.00000 0.02769 0.02864 = 0.02547 -0.00196 -0.00599 0.00304 C1 1 0.505806 0.440478 0.566515 11.00000 0.02526 0.02238 = 0.01495 -0.00156 -0.00134 0.00377 C2 1 0.429650 0.411367 0.593317 11.00000 0.02397 0.03628 = 0.02098 0.00500 0.00042 0.00111 C3 1 0.503114 0.380220 0.623871 11.00000 0.03301 0.03607 = 0.02466 0.01020 0.00541 0.00085 AFIX 43 H3 2 0.452555 0.360426 0.642239 11.00000 -1.20000 AFIX 0 C4 1 0.646004 0.376277 0.629180 11.00000 0.03411 0.02943 = 0.02244 0.00639 0.00079 0.00507 C5 1 0.718440 0.404643 0.601206 11.00000 0.02588 0.02891 = 0.02100 0.00028 0.00051 0.00740 AFIX 43 H5 2 0.815957 0.402770 0.603551 11.00000 -1.20000 AFIX 0 C6 1 0.272489 0.414610 0.590273 11.00000 0.02386 0.05059 = 0.03381 0.01042 0.00374 0.00072 C007 1 0.648983 0.435822 0.569728 11.00000 0.02605 0.02203 = 0.01490 -0.00043 0.00085 0.00222 C7 1 0.232786 0.457388 0.613749 11.00000 0.02712 0.09576 = 0.04620 -0.02609 0.00040 0.01675 AFIX 137 H7A 2 0.274127 0.459376 0.650715 11.00000 -1.50000 H7B 2 0.132317 0.459226 0.612168 11.00000 -1.50000 H7C 2 0.266598 0.480838 0.593331 11.00000 -1.50000 AFIX 0 C8 1 0.207078 0.411063 0.532587 11.00000 0.02702 0.04768 = 0.04382 -0.00701 -0.00156 -0.00421 AFIX 137 H8A 2 0.223274 0.437494 0.513724 11.00000 -1.50000 H8B 2 0.107739 0.406350 0.531694 11.00000 -1.50000 H8C 2 0.248403 0.387079 0.515463 11.00000 -1.50000 AFIX 0 C9 1 0.212196 0.378485 0.620622 11.00000 0.03102 0.11977 = 0.08825 0.05747 0.01040 -0.00895 AFIX 137 H9A 2 0.240370 0.351009 0.607046 11.00000 -1.50000 H9B 2 0.111454 0.380474 0.615920 11.00000 -1.50000 H9C 2 0.246091 0.380800 0.658366 11.00000 -1.50000 AFIX 0 C10 1 0.717764 0.340638 0.663334 11.00000 0.03771 0.03613 = 0.03752 0.01574 0.00437 0.01016 C11 1 0.687794 0.298855 0.637148 11.00000 0.13419 0.04287 = 0.09627 0.00651 -0.03707 0.02568 AFIX 137 H11A 2 0.719143 0.275867 0.661772 11.00000 -1.50000 H11B 2 0.736061 0.296929 0.605565 11.00000 -1.50000 H11C 2 0.588382 0.296167 0.626809 11.00000 -1.50000 AFIX 0 C12 1 0.871639 0.347064 0.673988 11.00000 0.05625 0.08412 = 0.14084 0.07166 -0.03461 -0.00032 AFIX 137 H12A 2 0.911476 0.325162 0.698697 11.00000 -1.50000 H12B 2 0.890942 0.375335 0.689517 11.00000 -1.50000 H12C 2 0.912350 0.344864 0.640665 11.00000 -1.50000 AFIX 0 C13 1 0.663634 0.339967 0.717183 11.00000 0.14317 0.15118 = 0.05202 0.06219 0.03958 0.10089 AFIX 137 H13A 2 0.564024 0.334908 0.712286 11.00000 -1.50000 H13B 2 0.682743 0.367428 0.734921 11.00000 -1.50000 H13C 2 0.709346 0.317135 0.738948 11.00000 -1.50000 AFIX 0 C14 1 0.859494 0.477080 0.554748 11.00000 0.02010 0.03001 = 0.03771 0.00244 0.00149 0.00359 AFIX 23 H14A 2 0.898532 0.492769 0.526197 11.00000 -1.20000 H14B 2 0.915233 0.451050 0.562911 11.00000 -1.20000 AFIX 0 C15 1 0.864314 0.504968 0.603927 11.00000 0.02585 0.03354 = 0.03441 -0.00186 -0.00945 0.00458 AFIX 23 H15A 2 0.848274 0.487419 0.634983 11.00000 -1.20000 H15B 2 0.955866 0.518629 0.611253 11.00000 -1.20000 AFIX 0 C16 1 0.779177 0.574522 0.615744 11.00000 0.02903 0.03479 = 0.01978 -0.00205 -0.00560 -0.00245 AFIX 43 H16 2 0.868361 0.579235 0.634039 11.00000 -1.20000 AFIX 0 C17 1 0.683424 0.609281 0.614862 11.00000 0.03227 0.02809 = 0.01996 -0.00058 -0.00260 -0.00047 C18 1 0.732688 0.646268 0.641989 11.00000 0.03748 0.03321 = 0.02781 -0.00409 -0.00557 -0.00518 AFIX 43 H18 2 0.827059 0.647441 0.656059 11.00000 -1.20000 AFIX 0 C19 1 0.651025 0.680535 0.649002 11.00000 0.05104 0.02799 = 0.02529 -0.00537 -0.00530 -0.00366 C20 1 0.510821 0.676281 0.629984 11.00000 0.04901 0.02744 = 0.02607 -0.00437 0.00010 0.00782 AFIX 43 H20 2 0.451202 0.699192 0.636151 11.00000 -1.20000 AFIX 0 C21 1 0.453084 0.640975 0.602805 11.00000 0.03742 0.02938 = 0.01802 -0.00351 0.00013 0.00599 C22 1 0.543050 0.606547 0.592475 11.00000 0.03495 0.02341 = 0.01620 -0.00243 -0.00026 0.00140 C23 1 0.706846 0.720397 0.679490 11.00000 0.06514 0.03326 = 0.04352 -0.01404 -0.01274 -0.00595 PART 1 C24 1 0.743876 0.707977 0.737205 10.78000 0.15486 0.04963 = 0.05538 -0.02753 -0.04432 0.01302 AFIX 137 H24A 2 0.789169 0.732039 0.756735 10.78000 -1.50000 H24B 2 0.806435 0.683465 0.739456 10.78000 -1.50000 H24C 2 0.659901 0.700417 0.752642 10.78000 -1.50000 AFIX 0 C25 1 0.844151 0.733819 0.658135 10.78000 0.09728 0.05900 = 0.13062 -0.03628 0.00461 -0.03964 AFIX 137 H25A 2 0.825463 0.741130 0.620488 10.78000 -1.50000 H25B 2 0.909798 0.710116 0.662547 10.78000 -1.50000 H25C 2 0.883225 0.758621 0.677987 10.78000 -1.50000 AFIX 0 C26 1 0.611996 0.756870 0.673332 10.78000 0.10779 0.03244 = 0.08117 -0.01872 -0.03420 0.00469 AFIX 137 H26A 2 0.586123 0.762584 0.635563 10.78000 -1.50000 H26B 2 0.657404 0.782045 0.690240 10.78000 -1.50000 H26C 2 0.529205 0.750307 0.690085 10.78000 -1.50000 PART 0 AFIX 0 C27 1 0.297960 0.638824 0.583681 11.00000 0.03619 0.03853 = 0.03050 -0.01193 -0.00300 0.01181 C28 1 0.235069 0.597591 0.602974 11.00000 0.03679 0.06194 = 0.04856 -0.00574 0.01074 0.00131 AFIX 137 H28A 2 0.279402 0.572918 0.588482 11.00000 -1.50000 H28B 2 0.136066 0.597033 0.590975 11.00000 -1.50000 H28C 2 0.249646 0.596536 0.641764 11.00000 -1.50000 AFIX 0 C29 1 0.275885 0.641203 0.523261 11.00000 0.04875 0.04050 = 0.03866 -0.00854 -0.01336 0.01358 AFIX 137 H29A 2 0.301534 0.669625 0.511776 11.00000 -1.50000 H29B 2 0.178725 0.635800 0.510784 11.00000 -1.50000 H29C 2 0.333231 0.619713 0.508454 11.00000 -1.50000 AFIX 0 C30 1 0.217878 0.676093 0.605050 11.00000 0.04903 0.06753 = 0.05910 -0.03312 -0.00570 0.02531 AFIX 137 H30A 2 0.235217 0.676657 0.643812 11.00000 -1.50000 H30B 2 0.119080 0.672301 0.594177 11.00000 -1.50000 H30C 2 0.248416 0.703017 0.590748 11.00000 -1.50000 AFIX 0 C31 1 0.500000 0.463654 0.750000 10.50000 0.04771 0.04474 = 0.04775 0.00000 -0.00634 0.00000 AFIX 43 H31 2 0.500002 0.433371 0.749999 10.50000 -1.20000 AFIX 0 C32 1 0.528922 0.485559 0.705721 11.00000 0.04814 0.05895 = 0.03211 -0.01221 0.00329 -0.00491 AFIX 43 H32 2 0.549857 0.470490 0.675258 11.00000 -1.20000 AFIX 0 C33 1 0.527334 0.529352 0.705842 11.00000 0.04390 0.05983 = 0.02102 -0.00083 0.00633 -0.00611 AFIX 43 H33 2 0.545418 0.544287 0.674895 11.00000 -1.20000 AFIX 0 C34 1 0.500000 0.552241 0.750000 10.50000 0.02615 0.04974 = 0.02958 0.00000 0.00018 0.00000 C35 1 0.500000 0.600331 0.750000 10.50000 0.05238 0.05092 = 0.04840 0.00000 0.00311 0.00000 AFIX 137 H35A 2 0.579707 0.610744 0.773487 10.50000 -1.50000 H35B 2 0.415106 0.610744 0.762572 10.50000 -1.50000 H35C 2 0.505187 0.610744 0.713941 10.50000 -1.50000 AFIX 0 C36 1 1.000000 0.594333 0.750000 10.50000 0.15340 0.10411 = 0.06147 0.00000 -0.06335 0.00000 AFIX 43 H36 2 0.999999 0.624616 0.750000 10.50000 -1.20000 AFIX 0 C37 1 0.888722 0.569497 0.760131 11.00000 0.08179 0.21675 = 0.04508 -0.01678 -0.00647 0.01725 AFIX 43 H37 2 0.807899 0.584111 0.767349 11.00000 -1.20000 AFIX 0 C38 1 0.884541 0.526442 0.760691 11.00000 0.04906 0.15737 = 0.04331 0.00273 -0.00059 0.00176 AFIX 43 H38 2 0.805390 0.511045 0.768133 11.00000 -1.20000 AFIX 0 C39 1 1.000000 0.507095 0.750000 10.50000 0.16391 0.11668 = 0.03498 0.00000 -0.03955 0.00000 C40 1 1.000000 0.459080 0.750000 10.50000 0.43402 0.10108 = 0.06831 0.00000 -0.10453 0.00000 AFIX 137 H40A 2 1.000091 0.448667 0.713655 10.50000 -1.50000 H40B 2 0.917531 0.448667 0.764395 10.50000 -1.50000 H40C 2 1.082377 0.448667 0.771950 10.50000 -1.50000 AFIX 0 C41 1 0.821567 0.711217 0.506229 11.00000 0.29774 0.05334 = 0.10683 0.00049 0.06506 -0.02648 AFIX 43 H41 2 0.878898 0.686719 0.510634 11.00000 -1.20000 AFIX 0 C42 1 0.680588 0.710085 0.508759 11.00000 0.27382 0.06962 = 0.08630 -0.00835 0.06181 -0.00588 AFIX 43 H42 2 0.626712 0.685538 0.513765 11.00000 -1.20000 AFIX 0 C43 1 0.633513 0.751696 0.502571 11.00000 0.20959 0.11955 = 0.07048 -0.01309 0.02085 -0.00121 C44 1 0.481242 0.751528 0.506638 11.00000 0.34217 0.17642 = 0.15639 0.01566 -0.08088 -0.04933 AFIX 137 H44A 2 0.431340 0.743055 0.472529 11.00000 -1.50000 H44B 2 0.451943 0.780147 0.515965 11.00000 -1.50000 H44C 2 0.461254 0.731272 0.534069 11.00000 -1.50000 AFIX 0 H2 2 0.711535 0.455860 0.505143 11.00000 0.02138 PART 2 C24A 1 0.853942 0.717591 0.702849 10.22000 0.03993 0.03255 = 0.03638 -0.01418 -0.00124 -0.01569 AFIX 137 H24D 2 0.864114 0.695024 0.729686 10.22000 -1.50000 H24E 2 0.882753 0.744890 0.719329 10.22000 -1.50000 H24F 2 0.911565 0.711014 0.674871 10.22000 -1.50000 AFIX 0 C25A 1 0.680648 0.760037 0.642246 10.22000 0.09457 0.01821 = 0.01853 -0.01290 0.02587 -0.01466 AFIX 137 H25D 2 0.713314 0.785839 0.661526 10.22000 -1.50000 H25E 2 0.581793 0.762638 0.630632 10.22000 -1.50000 H25F 2 0.730436 0.756446 0.611265 10.22000 -1.50000 AFIX 0 C26A 1 0.612696 0.729163 0.726513 10.22000 0.05249 0.02692 = 0.00936 -0.00866 -0.00136 -0.00983 AFIX 137 H26D 2 0.617963 0.704596 0.750482 10.22000 -1.50000 H26E 2 0.516881 0.733548 0.711293 10.22000 -1.50000 H26F 2 0.646151 0.754661 0.746279 10.22000 -1.50000 AFIX 0 HKLF 4 REM shelxt_a.res in C2/c REM R1 = 0.0725 for 4919 Fo > 4sig(Fo) and 0.1026 for all 7085 data REM 477 parameters refined using 5 restraints END WGHT 0.0976 12.6111 REM Highest difference peak 0.721, deepest hole -0.698, 1-sigma level 0.060 Q1 1 0.9319 0.4754 0.7593 11.00000 0.05 0.72 Q2 1 1.0000 0.5533 0.7500 10.50000 0.05 0.67 Q3 1 0.8041 0.3138 0.6196 11.00000 0.05 0.57 Q4 1 0.6141 0.3067 0.6763 11.00000 0.05 0.51 Q5 1 0.8135 0.3635 0.7027 11.00000 0.05 0.34 ; _shelx_res_checksum 9498 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Mg1 Mg 0.58357(10) 0.52307(3) 0.54116(3) 0.0218(2) Uani 1 1 d . . . . . O1 O 0.44772(19) 0.47368(6) 0.53768(7) 0.0221(4) Uani 1 1 d . . . . . O2 O 0.4962(2) 0.57361(6) 0.56404(7) 0.0259(4) Uani 1 1 d . . . . . N1 N 0.7161(2) 0.46533(7) 0.53718(9) 0.0225(5) Uani 1 1 d . . . . . N2 N 0.7567(3) 0.53767(8) 0.59433(9) 0.0280(5) Uani 1 1 d . . . . . C1 C 0.5058(3) 0.44048(8) 0.56651(10) 0.0212(6) Uani 1 1 d . . . . . C2 C 0.4297(3) 0.41137(10) 0.59332(11) 0.0273(6) Uani 1 1 d . . . . . C3 C 0.5031(3) 0.38022(10) 0.62387(11) 0.0311(7) Uani 1 1 d . . . . . H3 H 0.452555 0.360426 0.642239 0.037 Uiso 1 1 calc R U . . . C4 C 0.6460(3) 0.37628(9) 0.62918(11) 0.0289(6) Uani 1 1 d . . . . . C5 C 0.7184(3) 0.40464(9) 0.60121(11) 0.0254(6) Uani 1 1 d . . . . . H5 H 0.815957 0.402770 0.603551 0.031 Uiso 1 1 calc R U . . . C6 C 0.2725(3) 0.41461(11) 0.59027(13) 0.0361(7) Uani 1 1 d . . . . . C007 C 0.6490(3) 0.43582(8) 0.56973(10) 0.0211(6) Uani 1 1 d . . . . . C7 C 0.2328(4) 0.45739(15) 0.61375(16) 0.0567(11) Uani 1 1 d . . . . . H7A H 0.274127 0.459376 0.650715 0.085 Uiso 1 1 calc R U . . . H7B H 0.132317 0.459226 0.612168 0.085 Uiso 1 1 calc R U . . . H7C H 0.266598 0.480838 0.593331 0.085 Uiso 1 1 calc R U . . . C8 C 0.2071(3) 0.41106(11) 0.53259(13) 0.0400(8) Uani 1 1 d . . . . . H8A H 0.223274 0.437494 0.513724 0.060 Uiso 1 1 calc R U . . . H8B H 0.107739 0.406350 0.531694 0.060 Uiso 1 1 calc R U . . . H8C H 0.248403 0.387079 0.515463 0.060 Uiso 1 1 calc R U . . . C9 C 0.2122(4) 0.37848(18) 0.6206(2) 0.0794(17) Uani 1 1 d . . . . . H9A H 0.240370 0.351009 0.607046 0.119 Uiso 1 1 calc R U . . . H9B H 0.111454 0.380474 0.615920 0.119 Uiso 1 1 calc R U . . . H9C H 0.246091 0.380800 0.658366 0.119 Uiso 1 1 calc R U . . . C10 C 0.7178(4) 0.34064(11) 0.66333(13) 0.0371(8) Uani 1 1 d . . . . . C11 C 0.6878(7) 0.29885(14) 0.6371(2) 0.095(2) Uani 1 1 d . . . . . H11A H 0.719143 0.275867 0.661772 0.143 Uiso 1 1 calc R U . . . H11B H 0.736061 0.296929 0.605565 0.143 Uiso 1 1 calc R U . . . H11C H 0.588382 0.296167 0.626809 0.143 Uiso 1 1 calc R U . . . C12 C 0.8716(5) 0.34706(17) 0.6740(3) 0.097(2) Uani 1 1 d . . . . . H12A H 0.911476 0.325162 0.698697 0.146 Uiso 1 1 calc R U . . . H12B H 0.890942 0.375335 0.689517 0.146 Uiso 1 1 calc R U . . . H12C H 0.912350 0.344864 0.640665 0.146 Uiso 1 1 calc R U . . . C13 C 0.6636(7) 0.3400(2) 0.71718(19) 0.113(3) Uani 1 1 d . . . . . H13A H 0.564024 0.334908 0.712286 0.170 Uiso 1 1 calc R U . . . H13B H 0.682743 0.367428 0.734921 0.170 Uiso 1 1 calc R U . . . H13C H 0.709346 0.317135 0.738948 0.170 Uiso 1 1 calc R U . . . C14 C 0.8595(3) 0.47708(9) 0.55475(12) 0.0294(6) Uani 1 1 d . . . . . H14A H 0.898532 0.492769 0.526197 0.035 Uiso 1 1 calc R U . . . H14B H 0.915233 0.451050 0.562911 0.035 Uiso 1 1 calc R U . . . C15 C 0.8643(3) 0.50497(10) 0.60393(12) 0.0323(7) Uani 1 1 d . . . . . H15A H 0.848274 0.487419 0.634983 0.039 Uiso 1 1 calc R U . . . H15B H 0.955866 0.518629 0.611253 0.039 Uiso 1 1 calc R U . . . C16 C 0.7792(3) 0.57452(10) 0.61574(11) 0.0285(6) Uani 1 1 d . . . . . H16 H 0.868361 0.579235 0.634039 0.034 Uiso 1 1 calc R U . . . C17 C 0.6834(3) 0.60928(9) 0.61486(11) 0.0272(6) Uani 1 1 d . . . . . C18 C 0.7327(3) 0.64627(10) 0.64199(12) 0.0336(7) Uani 1 1 d . . . . . H18 H 0.827059 0.647441 0.656059 0.040 Uiso 1 1 calc R U . . . C19 C 0.6510(4) 0.68053(10) 0.64900(12) 0.0356(8) Uani 1 1 d . . . . . C20 C 0.5108(4) 0.67628(10) 0.62998(12) 0.0345(7) Uani 1 1 d . . . . . H20 H 0.451202 0.699192 0.636151 0.041 Uiso 1 1 calc R U . . . C21 C 0.4531(3) 0.64097(9) 0.60280(11) 0.0285(6) Uani 1 1 d . . . . . C22 C 0.5430(3) 0.60655(9) 0.59248(10) 0.0251(6) Uani 1 1 d . . . . . C23 C 0.7068(4) 0.72040(11) 0.67949(15) 0.0488(10) Uani 1 1 d . . . . . C24 C 0.7439(9) 0.70798(19) 0.7372(2) 0.091(3) Uani 0.78 1 d . . P A 1 H24A H 0.789169 0.732039 0.756735 0.137 Uiso 0.78 1 calc R U P A 1 H24B H 0.806435 0.683465 0.739456 0.137 Uiso 0.78 1 calc R U P A 1 H24C H 0.659901 0.700417 0.752642 0.137 Uiso 0.78 1 calc R U P A 1 C25 C 0.8442(8) 0.7338(2) 0.6581(4) 0.096(3) Uani 0.78 1 d . . P A 1 H25A H 0.825463 0.741130 0.620488 0.145 Uiso 0.78 1 calc R U P A 1 H25B H 0.909798 0.710116 0.662547 0.145 Uiso 0.78 1 calc R U P A 1 H25C H 0.883225 0.758621 0.677987 0.145 Uiso 0.78 1 calc R U P A 1 C26 C 0.6120(8) 0.75687(16) 0.6733(3) 0.077(2) Uani 0.78 1 d . . P A 1 H26A H 0.586123 0.762584 0.635563 0.116 Uiso 0.78 1 calc R U P A 1 H26B H 0.657404 0.782045 0.690240 0.116 Uiso 0.78 1 calc R U P A 1 H26C H 0.529205 0.750307 0.690085 0.116 Uiso 0.78 1 calc R U P A 1 C27 C 0.2980(3) 0.63882(11) 0.58368(12) 0.0356(8) Uani 1 1 d . . . . . C28 C 0.2351(4) 0.59759(13) 0.60297(15) 0.0486(9) Uani 1 1 d . . . . . H28A H 0.279402 0.572918 0.588482 0.073 Uiso 1 1 calc R U . . . H28B H 0.136066 0.597033 0.590975 0.073 Uiso 1 1 calc R U . . . H28C H 0.249646 0.596536 0.641764 0.073 Uiso 1 1 calc R U . . . C29 C 0.2759(4) 0.64120(11) 0.52326(13) 0.0441(9) Uani 1 1 d . . . . . H29A H 0.301534 0.669625 0.511776 0.066 Uiso 1 1 calc R U . . . H29B H 0.178725 0.635800 0.510784 0.066 Uiso 1 1 calc R U . . . H29C H 0.333231 0.619713 0.508454 0.066 Uiso 1 1 calc R U . . . C30 C 0.2179(4) 0.67609(14) 0.60505(17) 0.0595(12) Uani 1 1 d . . . . . H30A H 0.235217 0.676657 0.643812 0.089 Uiso 1 1 calc R U . . . H30B H 0.119080 0.672301 0.594177 0.089 Uiso 1 1 calc R U . . . H30C H 0.248416 0.703017 0.590748 0.089 Uiso 1 1 calc R U . . . C31 C 0.500000 0.46365(18) 0.750000 0.0477(13) Uani 1 2 d S T P . . H31 H 0.500002 0.433371 0.749999 0.057 Uiso 1 2 calc R U P . . C32 C 0.5289(4) 0.48556(13) 0.70572(14) 0.0465(9) Uani 1 1 d . . . . . H32 H 0.549857 0.470490 0.675258 0.056 Uiso 1 1 calc R U . . . C33 C 0.5273(4) 0.52935(12) 0.70584(12) 0.0414(8) Uani 1 1 d . . . . . H33 H 0.545418 0.544287 0.674895 0.050 Uiso 1 1 calc R U . . . C34 C 0.500000 0.55224(16) 0.750000 0.0354(10) Uani 1 2 d S T P . . C35 C 0.500000 0.60033(17) 0.750000 0.0508(13) Uani 1 2 d S T P . . H35A H 0.579707 0.610744 0.773487 0.076 Uiso 0.5 1 calc R U P . . H35B H 0.415106 0.610744 0.762572 0.076 Uiso 0.5 1 calc R U P . . H35C H 0.505187 0.610744 0.713941 0.076 Uiso 0.5 1 calc R U P . . C36 C 1.000000 0.5943(3) 0.750000 0.112(4) Uani 1 2 d DS T P . . H36 H 0.999999 0.624616 0.750000 0.135 Uiso 1 2 calc R U P . . C37 C 0.8887(6) 0.5695(3) 0.7601(2) 0.116(3) Uani 1 1 d D . . . . H37 H 0.807899 0.584111 0.767349 0.139 Uiso 1 1 calc R U . . . C38 C 0.8845(6) 0.5264(3) 0.7607(2) 0.0837(18) Uani 1 1 d . . . . . H38 H 0.805390 0.511045 0.768133 0.100 Uiso 1 1 calc R U . . . C39 C 1.000000 0.5071(3) 0.750000 0.109(4) Uani 1 2 d DS T P . . C40 C 1.000000 0.4591(3) 0.750000 0.212(9) Uani 1 2 d DS T P . . H40A H 1.000091 0.448667 0.713655 0.318 Uiso 0.5 1 calc R U P . . H40B H 0.917531 0.448667 0.764395 0.318 Uiso 0.5 1 calc R U P . . H40C H 1.082377 0.448667 0.771950 0.318 Uiso 0.5 1 calc R U P . . C41 C 0.8216(12) 0.7112(2) 0.5062(3) 0.149(4) Uani 1 1 d D . . . . H41 H 0.878898 0.686719 0.510634 0.179 Uiso 1 1 calc R U . . . C42 C 0.6806(12) 0.7101(2) 0.5088(3) 0.140(4) Uani 1 1 d D . . . . H42 H 0.626712 0.685538 0.513765 0.168 Uiso 1 1 calc R U . . . C43 C 0.6335(11) 0.7517(2) 0.5026(3) 0.133(3) Uani 1 1 d D . . . . C44 C 0.4812(11) 0.7515(4) 0.5066(4) 0.234(7) Uani 1 1 d D . . . . H44A H 0.431340 0.743055 0.472529 0.351 Uiso 1 1 calc R U . . . H44B H 0.451943 0.780147 0.515965 0.351 Uiso 1 1 calc R U . . . H44C H 0.461254 0.731272 0.534069 0.351 Uiso 1 1 calc R U . . . H2 H 0.712(3) 0.4559(10) 0.5051(13) 0.021(8) Uiso 1 1 d . . . . . C24A C 0.8539(16) 0.7176(5) 0.7028(7) 0.037(3) Uani 0.22 1 d . . P A 2 H24D H 0.864114 0.695024 0.729686 0.055 Uiso 0.22 1 calc R U P A 2 H24E H 0.882753 0.744890 0.719329 0.055 Uiso 0.22 1 calc R U P A 2 H24F H 0.911565 0.711014 0.674871 0.055 Uiso 0.22 1 calc R U P A 2 C25A C 0.681(2) 0.7600(4) 0.6422(6) 0.042(4) Uani 0.22 1 d . . P A 2 H25D H 0.713314 0.785839 0.661526 0.063 Uiso 0.22 1 calc R U P A 2 H25E H 0.581793 0.762638 0.630632 0.063 Uiso 0.22 1 calc R U P A 2 H25F H 0.730436 0.756446 0.611265 0.063 Uiso 0.22 1 calc R U P A 2 C26A C 0.6127(16) 0.7292(4) 0.7265(5) 0.030(3) Uani 0.22 1 d . . P A 2 H26D H 0.617963 0.704596 0.750482 0.045 Uiso 0.22 1 calc R U P A 2 H26E H 0.516881 0.733548 0.711293 0.045 Uiso 0.22 1 calc R U P A 2 H26F H 0.646151 0.754661 0.746279 0.045 Uiso 0.22 1 calc R U P A 2 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 0.0232(5) 0.0232(5) 0.0172(4) -0.0016(3) -0.0053(3) 0.0034(4) O1 0.0232(10) 0.0239(10) 0.0182(9) 0.0003(7) -0.0022(7) 0.0037(8) O2 0.0278(11) 0.0259(10) 0.0225(10) -0.0065(8) -0.0035(8) 0.0018(8) N1 0.0226(13) 0.0273(12) 0.0173(12) 0.0005(9) 0.0015(9) 0.0008(10) N2 0.0277(13) 0.0286(13) 0.0255(12) -0.0020(10) -0.0060(10) 0.0030(10) C1 0.0253(15) 0.0224(13) 0.0150(12) -0.0016(10) -0.0013(10) 0.0038(11) C2 0.0240(15) 0.0363(16) 0.0210(14) 0.0050(12) 0.0004(11) 0.0011(12) C3 0.0330(17) 0.0361(17) 0.0247(15) 0.0102(12) 0.0054(12) 0.0009(13) C4 0.0341(17) 0.0294(15) 0.0224(14) 0.0064(12) 0.0008(12) 0.0051(13) C5 0.0259(15) 0.0289(15) 0.0210(14) 0.0003(11) 0.0005(11) 0.0074(12) C6 0.0239(16) 0.051(2) 0.0338(17) 0.0104(14) 0.0037(13) 0.0007(14) C007 0.0261(15) 0.0220(13) 0.0149(12) -0.0004(10) 0.0008(10) 0.0022(11) C7 0.0271(19) 0.096(3) 0.046(2) -0.026(2) 0.0004(16) 0.017(2) C8 0.0270(17) 0.048(2) 0.0438(19) -0.0070(15) -0.0016(14) -0.0042(15) C9 0.031(2) 0.120(4) 0.088(3) 0.057(3) 0.010(2) -0.009(2) C10 0.0377(19) 0.0361(17) 0.0375(18) 0.0157(14) 0.0044(14) 0.0102(14) C11 0.134(5) 0.043(3) 0.096(4) 0.007(3) -0.037(4) 0.026(3) C12 0.056(3) 0.084(4) 0.141(5) 0.072(4) -0.035(3) 0.000(3) C13 0.143(6) 0.151(6) 0.052(3) 0.062(3) 0.040(3) 0.101(5) C14 0.0201(15) 0.0300(15) 0.0377(17) 0.0024(13) 0.0015(12) 0.0036(12) C15 0.0258(16) 0.0335(16) 0.0344(17) -0.0019(13) -0.0095(13) 0.0046(13) C16 0.0290(16) 0.0348(16) 0.0198(14) -0.0020(12) -0.0056(12) -0.0025(13) C17 0.0323(16) 0.0281(15) 0.0200(14) -0.0006(11) -0.0026(12) -0.0005(12) C18 0.0375(18) 0.0332(17) 0.0278(16) -0.0041(12) -0.0056(13) -0.0052(14) C19 0.051(2) 0.0280(16) 0.0253(15) -0.0054(12) -0.0053(14) -0.0037(14) C20 0.049(2) 0.0274(15) 0.0261(16) -0.0044(12) 0.0001(14) 0.0078(14) C21 0.0374(17) 0.0294(15) 0.0180(13) -0.0035(11) 0.0001(12) 0.0060(13) C22 0.0350(16) 0.0234(14) 0.0162(13) -0.0024(10) -0.0003(11) 0.0014(12) C23 0.065(3) 0.0333(18) 0.044(2) -0.0140(15) -0.0127(18) -0.0059(17) C24 0.155(8) 0.050(3) 0.055(4) -0.028(3) -0.044(4) 0.013(4) C25 0.097(6) 0.059(4) 0.131(7) -0.036(4) 0.005(5) -0.040(4) C26 0.108(6) 0.032(3) 0.081(5) -0.019(3) -0.034(4) 0.005(3) C27 0.0362(18) 0.0385(18) 0.0305(16) -0.0119(13) -0.0030(13) 0.0118(14) C28 0.037(2) 0.062(2) 0.049(2) -0.0057(18) 0.0107(16) 0.0013(17) C29 0.049(2) 0.0405(19) 0.0387(19) -0.0085(15) -0.0134(16) 0.0136(16) C30 0.049(2) 0.068(3) 0.059(2) -0.033(2) -0.0057(19) 0.025(2) C31 0.048(3) 0.045(3) 0.048(3) 0.000 -0.006(2) 0.000 C32 0.048(2) 0.059(2) 0.0321(18) -0.0122(16) 0.0033(15) -0.0049(18) C33 0.044(2) 0.060(2) 0.0210(16) -0.0008(15) 0.0063(14) -0.0061(17) C34 0.026(2) 0.050(3) 0.030(2) 0.000 0.0002(18) 0.000 C35 0.052(3) 0.051(3) 0.048(3) 0.000 0.003(3) 0.000 C36 0.153(10) 0.104(7) 0.061(5) 0.000 -0.063(6) 0.000 C37 0.082(5) 0.217(9) 0.045(3) -0.017(5) -0.006(3) 0.017(6) C38 0.049(3) 0.157(6) 0.043(3) 0.003(4) -0.001(2) 0.002(4) C39 0.164(11) 0.117(8) 0.035(4) 0.000 -0.040(5) 0.000 C40 0.43(3) 0.101(8) 0.068(6) 0.000 -0.105(10) 0.000 C41 0.298(14) 0.053(4) 0.107(6) 0.000(4) 0.065(8) -0.026(6) C42 0.274(13) 0.070(4) 0.086(5) -0.008(4) 0.062(7) -0.006(6) C43 0.210(10) 0.120(7) 0.070(4) -0.013(4) 0.021(6) -0.001(7) C44 0.34(2) 0.176(11) 0.156(11) 0.016(8) -0.081(13) -0.049(13) C24A 0.040(9) 0.033(8) 0.036(8) -0.014(6) -0.001(7) -0.016(7) C25A 0.095(14) 0.018(7) 0.019(7) -0.013(5) 0.026(8) -0.015(7) C26A 0.052(9) 0.027(7) 0.009(6) -0.009(5) -0.001(6) -0.010(6) 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 _geom_angle_publ_flag O2 Mg1 O1 103.94(8) . 5_666 ? O2 Mg1 O1 109.25(9) . . ? O1 Mg1 O1 88.48(8) 5_666 . ? O2 Mg1 N2 88.77(9) . . ? O1 Mg1 N2 130.97(10) 5_666 . ? O1 Mg1 N2 132.05(10) . . ? O2 Mg1 N1 164.11(9) . . ? O1 Mg1 N1 90.97(9) 5_666 . ? O1 Mg1 N1 76.11(8) . . ? N2 Mg1 N1 77.14(10) . . ? O2 Mg1 C1 123.46(9) . . ? O1 Mg1 C1 105.40(8) 5_666 . ? O1 Mg1 C1 27.28(8) . . ? N2 Mg1 C1 106.00(9) . . ? N1 Mg1 C1 55.58(8) . . ? O2 Mg1 Mg1 113.50(8) . 5_666 ? O1 Mg1 Mg1 44.83(6) 5_666 5_666 ? O1 Mg1 Mg1 43.66(6) . 5_666 ? N2 Mg1 Mg1 157.68(9) . 5_666 ? N1 Mg1 Mg1 80.93(7) . 5_666 ? C1 Mg1 Mg1 63.68(6) . 5_666 ? C1 O1 Mg1 125.89(16) . 5_666 ? C1 O1 Mg1 109.33(16) . . ? Mg1 O1 Mg1 91.52(8) 5_666 . ? C22 O2 Mg1 132.60(19) . . ? C007 N1 C14 117.9(2) . . ? C007 N1 Mg1 100.84(16) . . ? C14 N1 Mg1 108.71(17) . . ? C007 N1 H2 110(2) . . ? C14 N1 H2 108(2) . . ? Mg1 N1 H2 111(2) . . ? C16 N2 C15 118.3(3) . . ? C16 N2 Mg1 123.8(2) . . ? C15 N2 Mg1 117.65(19) . . ? O1 C1 C007 117.6(2) . . ? O1 C1 C2 123.3(3) . . ? C007 C1 C2 119.2(2) . . ? O1 C1 Mg1 43.38(12) . . ? C007 C1 Mg1 79.22(16) . . ? C2 C1 Mg1 152.7(2) . . ? C3 C2 C1 117.3(3) . . ? C3 C2 C6 121.5(3) . . ? C1 C2 C6 121.2(3) . . ? C4 C3 C2 124.1(3) . . ? C4 C3 H3 117.9 . . ? C2 C3 H3 117.9 . . ? C5 C4 C3 117.5(3) . . ? C5 C4 C10 122.1(3) . . ? C3 C4 C10 120.4(3) . . ? C4 C5 C007 120.2(3) . . ? C4 C5 H5 119.9 . . ? C007 C5 H5 119.9 . . ? C9 C6 C2 111.7(3) . . ? C9 C6 C8 106.7(3) . . ? C2 C6 C8 110.2(3) . . ? C9 C6 C7 108.7(3) . . ? C2 C6 C7 109.6(3) . . ? C8 C6 C7 109.8(3) . . ? C5 C007 C1 121.6(3) . . ? C5 C007 N1 123.7(3) . . ? C1 C007 N1 114.6(2) . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C6 C8 H8A 109.5 . . ? C6 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C6 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C6 C9 H9A 109.5 . . ? C6 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C6 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C11 C10 C12 109.8(4) . . ? C11 C10 C13 108.6(5) . . ? C12 C10 C13 106.6(4) . . ? C11 C10 C4 109.7(3) . . ? C12 C10 C4 112.6(3) . . ? C13 C10 C4 109.5(3) . . ? C10 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C10 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C10 C12 H12A 109.5 . . ? C10 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C10 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C10 C13 H13A 109.5 . . ? C10 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C10 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? N1 C14 C15 109.3(2) . . ? N1 C14 H14A 109.8 . . ? C15 C14 H14A 109.8 . . ? N1 C14 H14B 109.8 . . ? C15 C14 H14B 109.8 . . ? H14A C14 H14B 108.3 . . ? N2 C15 C14 108.2(2) . . ? N2 C15 H15A 110.1 . . ? C14 C15 H15A 110.1 . . ? N2 C15 H15B 110.1 . . ? C14 C15 H15B 110.1 . . ? H15A C15 H15B 108.4 . . ? N2 C16 C17 126.7(3) . . ? N2 C16 H16 116.6 . . ? C17 C16 H16 116.6 . . ? C18 C17 C22 120.2(3) . . ? C18 C17 C16 115.7(3) . . ? C22 C17 C16 123.8(3) . . ? C19 C18 C17 122.9(3) . . ? C19 C18 H18 118.6 . . ? C17 C18 H18 118.6 . . ? C18 C19 C20 116.3(3) . . ? C18 C19 C23 121.9(3) . . ? C20 C19 C23 121.6(3) . . ? C21 C20 C19 124.7(3) . . ? C21 C20 H20 117.6 . . ? C19 C20 H20 117.6 . . ? C20 C21 C22 117.9(3) . . ? C20 C21 C27 121.3(3) . . ? C22 C21 C27 120.8(3) . . ? O2 C22 C17 121.7(3) . . ? O2 C22 C21 120.7(3) . . ? C17 C22 C21 117.6(3) . . ? C26 C23 C24 112.2(5) . . ? C26 C23 C19 113.4(4) . . ? C24A C23 C19 114.9(6) . . ? C24 C23 C19 107.9(3) . . ? C26 C23 C25 108.1(5) . . ? C24 C23 C25 106.7(5) . . ? C19 C23 C25 108.2(4) . . ? C24A C23 C25A 111.6(10) . . ? C19 C23 C25A 108.6(6) . . ? C24A C23 C26A 108.8(8) . . ? C19 C23 C26A 108.2(5) . . ? C25A C23 C26A 104.2(8) . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C23 C25 H25A 109.5 . . ? C23 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C23 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C23 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C29 C27 C28 110.3(3) . . ? C29 C27 C21 109.4(3) . . ? C28 C27 C21 110.6(3) . . ? C29 C27 C30 107.5(3) . . ? C28 C27 C30 106.7(3) . . ? C21 C27 C30 112.2(3) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32 C31 C32 120.1(5) 2_656 . ? C32 C31 H31 120.0 2_656 . ? C32 C31 H31 120.0 . . ? C33 C32 C31 119.6(4) . . ? C33 C32 H32 120.2 . . ? C31 C32 H32 120.2 . . ? C32 C33 C34 121.6(3) . . ? C32 C33 H33 119.2 . . ? C34 C33 H33 119.2 . . ? C33 C34 C33 117.5(5) 2_656 . ? C33 C34 C35 121.2(2) 2_656 . ? C33 C34 C35 121.2(2) . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C34 C35 H35A 109.47(5) . 2_656 ? H35A C35 H35A 141.1 . 2_656 ? H35B C35 H35A 56.3 . 2_656 ? H35C C35 H35A 56.3 . 2_656 ? C34 C35 H35B 109.468(3) . 2_656 ? H35A C35 H35B 56.3 . 2_656 ? H35B C35 H35B 141.1 . 2_656 ? H35C C35 H35B 56.3 . 2_656 ? H35A C35 H35B 109.5 2_656 2_656 ? C34 C35 H35C 109.47(8) . 2_656 ? H35A C35 H35C 56.3 . 2_656 ? H35B C35 H35C 56.3 . 2_656 ? H35C C35 H35C 141.1 . 2_656 ? H35A C35 H35C 109.5 2_656 2_656 ? H35B C35 H35C 109.5 2_656 2_656 ? C37 C36 C37 111.6(9) 2_756 . ? C37 C36 H36 124.2 2_756 . ? C37 C36 H36 124.2 . . ? C38 C37 C36 126.1(8) . . ? C38 C37 H37 117.0 . . ? C36 C37 H37 117.0 . . ? C39 C38 C37 115.1(7) . . ? C39 C38 H38 122.5 . . ? C37 C38 H38 122.5 . . ? C38 C39 C38 126.0(9) 2_756 . ? C38 C39 C40 117.0(4) 2_756 . ? C38 C39 C40 117.0(4) . . ? C39 C40 H40A 109.5 . . ? C39 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C39 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C39 C40 H40A 109.5(10) . 2_756 ? H40A C40 H40A 141.1 . 2_756 ? H40B C40 H40A 56.2 . 2_756 ? H40C C40 H40A 56.3 . 2_756 ? C39 C40 H40B 109.5(3) . 2_756 ? H40A C40 H40B 56.3 . 2_756 ? H40B C40 H40B 141.1 . 2_756 ? H40C C40 H40B 56.3 . 2_756 ? H40A C40 H40B 109.5 2_756 2_756 ? C39 C40 H40C 109.47(18) . 2_756 ? H40A C40 H40C 56.2 . 2_756 ? H40B C40 H40C 56.3 . 2_756 ? H40C C40 H40C 141.1 . 2_756 ? H40A C40 H40C 109.5 2_756 2_756 ? H40B C40 H40C 109.5 2_756 2_756 ? C43 C41 C42 113.4(8) 7_666 . ? C43 C41 H41 123.3 7_666 . ? C42 C41 H41 123.3 . . ? C43 C42 C41 106.8(9) . . ? C43 C42 H42 126.6 . . ? C41 C42 H42 126.6 . . ? C41 C43 C42 139.8(9) 7_666 . ? C41 C43 C44 112.3(9) 7_666 . ? C42 C43 C44 107.9(10) . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C23 C24A H24D 109.5 . . ? C23 C24A H24E 109.5 . . ? H24D C24A H24E 109.5 . . ? C23 C24A H24F 109.5 . . ? H24D C24A H24F 109.5 . . ? H24E C24A H24F 109.5 . . ? C23 C25A H25D 109.5 . . ? C23 C25A H25E 109.5 . . ? H25D C25A H25E 109.5 . . ? C23 C25A H25F 109.5 . . ? H25D C25A H25F 109.5 . . ? H25E C25A H25F 109.5 . . ? C23 C26A H26D 109.5 . . ? C23 C26A H26E 109.5 . . ? H26D C26A H26E 109.5 . . ? C23 C26A H26F 109.5 . . ? H26D C26A H26F 109.5 . . ? H26E C26A H26F 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mg1 O2 1.924(2) . ? Mg1 O1 1.994(2) 5_666 ? Mg1 O1 2.036(2) . ? Mg1 N2 2.088(3) . ? Mg1 N1 2.236(2) . ? Mg1 C1 2.797(3) . ? Mg1 Mg1 2.8870(17) 5_666 ? O1 C1 1.359(3) . ? O2 C22 1.312(3) . ? N1 C007 1.449(3) . ? N1 C14 1.467(4) . ? N1 H2 0.86(3) . ? N2 C16 1.286(4) . ? N2 C15 1.469(4) . ? C1 C007 1.400(4) . ? C1 C2 1.404(4) . ? C2 C3 1.394(4) . ? C2 C6 1.533(4) . ? C3 C4 1.393(4) . ? C3 H3 0.9500 . ? C4 C5 1.385(4) . ? C4 C10 1.534(4) . ? C5 C007 1.389(4) . ? C5 H5 0.9500 . ? C6 C9 1.528(5) . ? C6 C8 1.533(4) . ? C6 C7 1.537(5) . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.484(6) . ? C10 C12 1.510(6) . ? C10 C13 1.525(5) . ? C11 H11A 0.9800 . ? C11 H11B 0.9800 . ? C11 H11C 0.9800 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C15 1.522(4) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C17 1.436(4) . ? C16 H16 0.9500 . ? C17 C18 1.405(4) . ? C17 C22 1.425(4) . ? C18 C19 1.363(5) . ? C18 H18 0.9500 . ? C19 C20 1.405(5) . ? C19 C23 1.537(4) . ? C20 C21 1.389(4) . ? C20 H20 0.9500 . ? C21 C22 1.437(4) . ? C21 C27 1.538(4) . ? C23 C26 1.469(7) . ? C23 C24A 1.492(16) . ? C23 C24 1.520(7) . ? C23 C25 1.564(9) . ? C23 C25A 1.566(16) . ? C23 C26A 1.616(14) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 C29 1.527(4) . ? C27 C28 1.537(5) . ? C27 C30 1.541(4) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.376(5) 2_656 ? C31 C32 1.376(5) . ? C31 H31 0.9500 . ? C32 C33 1.374(5) . ? C32 H32 0.9500 . ? C33 C34 1.385(4) . ? C33 H33 0.9500 . ? C34 C35 1.509(7) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C35 H35A 0.9800 2_656 ? C35 H35B 0.9800 2_656 ? C35 H35C 0.9800 2_656 ? C36 C37 1.387(2) 2_756 ? C36 C37 1.387(2) . ? C36 H36 0.9500 . ? C37 C38 1.351(9) . ? C37 H37 0.9500 . ? C38 C39 1.338(7) . ? C38 H38 0.9500 . ? C39 C40 1.506(2) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C40 H40A 0.980(4) 2_756 ? C40 H40B 0.980(3) 2_756 ? C40 H40C 0.980(11) 2_756 ? C41 C43 1.273(9) 7_666 ? C41 C42 1.388(2) . ? C41 H41 0.9500 . ? C42 C43 1.387(2) . ? C42 H42 0.9500 . ? C43 C44 1.504(2) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C24A H24D 0.9800 . ? C24A H24E 0.9800 . ? C24A H24F 0.9800 . ? C25A H25D 0.9800 . ? C25A H25E 0.9800 . ? C25A H25F 0.9800 . ? C26A H26D 0.9800 . ? C26A H26E 0.9800 . ? C26A H26F 0.9800 . ?