#------------------------------------------------------------------------------ #$Date: 2020-02-05 05:10:02 +0200 (Wed, 05 Feb 2020) $ #$Revision: 247882 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/72/1557244.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_1557244 loop_ _publ_author_name 'Peralta, Ricardo' 'Huxley, Michael' 'Young, Rosemary' 'Linder-Patton, Oliver Michael' 'Evans, Jack D.' 'Doonan, Christian J.' 'Sumby, Christopher J.' _publ_section_title ; MOF Matrix Isolation: Cooperative Conformational Mobility Enables Reliable Single Crystal Transformations ; _journal_name_full 'Faraday Discussions' _journal_paper_doi 10.1039/D0FD00012D _journal_year 2020 _chemical_formula_moiety '0.5(C150 H132 Mn6 N24 O24)' _chemical_formula_sum 'C90 H126 Mn3 N12 O27' _chemical_formula_weight 1972.84 _space_group_crystal_system monoclinic _space_group_IT_number 11 _space_group_name_Hall '-P 2yb' _space_group_name_H-M_alt 'P 1 21/m 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _audit_creation_date 2020-01-15 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-01-15 deposited with the CCDC. 2020-02-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 93.58(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 12.323(3) _cell_length_b 32.145(6) _cell_length_c 12.931(3) _cell_measurement_reflns_used 64425 _cell_measurement_temperature 100(2) _cell_volume 5112(2) _computing_cell_refinement 'XDS (Kabsch, 1993)' _computing_data_collection 'BluIce (McPhillips, 2002)' _computing_data_reduction 'XDS (Kabsch, 1993)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2014)' _computing_structure_solution 'ShelXS (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.934 _diffrn_measured_fraction_theta_max 0.718 _diffrn_measurement_device_type 'ADSC Quantum 210r' _diffrn_measurement_method 'Phi Scan' _diffrn_radiation_monochromator 'Silicon Double Crystal' _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.71092 _diffrn_reflns_av_R_equivalents 0.0389 _diffrn_reflns_av_unetI/netI 0.0224 _diffrn_reflns_Laue_measured_fraction_full 0.934 _diffrn_reflns_Laue_measured_fraction_max 0.718 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_k_min -38 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 64425 _diffrn_reflns_point_group_measured_fraction_full 0.934 _diffrn_reflns_point_group_measured_fraction_max 0.718 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 29.188 _diffrn_reflns_theta_min 1.267 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.442 _exptl_absorpt_correction_T_max 29.188 _exptl_absorpt_correction_T_min 1.267 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'XDS (Kabsch, 1993)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.282 _exptl_crystal_description plate _exptl_crystal_F_000 2082 _exptl_crystal_size_max 0.65 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.07 _platon_squeeze_details ; The structure contains solvent accessible voids that contain methanol. To account for the removed electron density, 15 methanol molecules (18e) per asymmetric unit were added to the formula. ; _refine_diff_density_max 0.423 _refine_diff_density_min -0.563 _refine_diff_density_rms 0.059 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.090 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 577 _refine_ls_number_reflns 10099 _refine_ls_number_restraints 148 _refine_ls_restrained_S_all 1.088 _refine_ls_R_factor_all 0.0671 _refine_ls_R_factor_gt 0.0602 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1272P)^2^+0.7143P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1927 _refine_ls_wR_factor_ref 0.1983 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8010 _reflns_number_total 10099 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; test_sqd.res created by SHELXL-2014/7 TITL test_a.res in P2(1)/m REM Old TITL test_a.res in P2(1)/m REM SHELXT solution in P2(1)/m REM R1 0.263, Rweak 0.012, Alpha 0.052, Orientation as input REM Formula found by SHELXT: C77 N13 O16 Mn3 REM test_a.res in P2(1)/m REM 224 parameters refined using 0 restraints REM Highest difference peak 4.334, deepest hole -4.594, 1-sigma level 0.259 REM 444 parameters refined using 51 restraints REM Highest difference peak 2.360, deepest hole -0.716, 1-sigma level 0.227 REM 449 parameters refined using 63 restraints REM Highest difference peak 2.401, deepest hole -0.709, 1-sigma level 0.226 REM 581 parameters refined using 164 restraints REM Highest difference peak 2.390, deepest hole -0.738, 1-sigma level 0.222 REM 577 parameters refined using 152 restraints REM Highest difference peak 2.424, deepest hole -0.734, 1-sigma level 0.223 REM Highest difference peak 0.424, deepest hole -0.571, 1-sigma level 0.059 CELL 0.71092 12.323 32.145 12.931 90 93.583 90 ZERR 2 0.0025 0.0064 0.0026 0 0.03 0 LATT 1 SYMM -X,0.5+Y,-Z SFAC C H N O Mn UNIT 180 252 24 54 6 DFIX 1.5 C14B C21B DFIX 1.5 C14C C21C DFIX 1.35 C24B C25B DFIX 1.35 C21B C26B DFIX 1.35 C25B C26B DFIX 1.35 C24C C25C DFIX 1.35 C21C C26C FLAT C14B C21B C22B C23B C24B C25B C26B C27B FLAT N11C N12C C13C C14C C15C C16C C17C SIMU N11B N12B C13B C14B C15B C16B C17B SIMU N11C N12C C13C C14C C15C C16C C17C EADP C1B C1C EADP C24B C24C EADP C25B C25C EXYZ C1B C1C L.S. 20 PLAN 20 SIZE 0.65 0.25 0.07 TEMP -173 GRID BOND $H CONF fmap 2 ACTA 50 MERG 2 REM REM REM WGHT 0.127200 0.714300 FVAR 3.75873 0.47611 MN1 5 0.000000 0.500000 1.000000 10.50000 0.05368 0.08889 = 0.02856 -0.00296 -0.01099 0.00542 MN2 5 0.205797 0.428916 1.089282 11.00000 0.05505 0.08359 = 0.02799 0.00075 -0.00758 0.00374 C1A 1 0.282469 0.342857 0.215451 11.00000 0.06158 0.08421 = 0.04469 0.00444 0.00648 0.00645 AFIX 23 H1AA 2 0.225220 0.337487 0.159903 11.00000 -1.20000 H1AB 2 0.302377 0.315987 0.248907 11.00000 -1.20000 AFIX 0 N11A 3 0.240856 0.371030 0.291729 11.00000 0.06842 0.09293 = 0.03393 0.00829 0.00220 0.01737 N12A 3 0.192481 0.407105 0.258134 11.00000 0.06837 0.09118 = 0.03177 0.00335 -0.00306 0.01433 C13A 1 0.164182 0.426567 0.342473 11.00000 0.06599 0.09884 = 0.03159 0.00289 -0.00232 0.01845 C14A 1 0.194527 0.402575 0.431181 11.00000 0.06305 0.11089 = 0.02977 0.00629 -0.00190 0.01555 C15A 1 0.244367 0.367804 0.396118 11.00000 0.06355 0.10450 = 0.03702 0.01232 0.00306 0.01827 C16A 1 0.110624 0.467713 0.336157 11.00000 0.10732 0.10171 = 0.03270 -0.00098 -0.00082 0.02907 AFIX 137 H16A 2 0.122820 0.480561 0.269142 11.00000 -1.50000 H16B 2 0.141168 0.485556 0.392127 11.00000 -1.50000 H16C 2 0.032374 0.464301 0.343016 11.00000 -1.50000 AFIX 0 C17A 1 0.290060 0.330695 0.452595 11.00000 0.10094 0.12965 = 0.04957 0.02943 0.01026 0.04112 AFIX 137 H17A 2 0.268893 0.305429 0.414002 11.00000 -1.50000 H17B 2 0.261793 0.329496 0.521707 11.00000 -1.50000 H17C 2 0.369534 0.332761 0.459206 11.00000 -1.50000 AFIX 0 N21A 3 0.377598 0.360780 0.170665 11.00000 0.05873 0.08468 = 0.03782 0.00667 0.00603 0.00715 N22A 3 0.361166 0.393607 0.105675 11.00000 0.06051 0.08650 = 0.04144 0.00893 -0.00113 0.00514 C23A 1 0.459218 0.406254 0.083550 11.00000 0.05591 0.09100 = 0.05548 0.00583 0.00094 0.00344 C24A 1 0.539376 0.381117 0.134830 11.00000 0.05844 0.08650 = 0.05282 0.00241 -0.00117 0.00535 C25A 1 0.485060 0.352832 0.189838 11.00000 0.05522 0.09097 = 0.04366 0.00269 0.00412 0.00991 C26A 1 0.525321 0.318776 0.260922 11.00000 0.06729 0.11786 = 0.07585 0.02976 0.00859 0.02423 AFIX 137 H26A 2 0.604497 0.320833 0.272453 11.00000 -1.50000 H26B 2 0.506250 0.291771 0.229654 11.00000 -1.50000 H26C 2 0.491622 0.321388 0.327283 11.00000 -1.50000 AFIX 0 C27A 1 0.473869 0.443006 0.014716 11.00000 0.06474 0.11381 = 0.08623 0.03748 0.00641 0.00296 AFIX 137 H27A 2 0.411558 0.445109 -0.035942 11.00000 -1.50000 H27B 2 0.540691 0.439583 -0.021702 11.00000 -1.50000 H27C 2 0.478950 0.468387 0.056726 11.00000 -1.50000 AFIX 0 C31A 1 0.182410 0.413931 0.541377 11.00000 0.06583 0.11465 = 0.02845 0.00678 0.00023 0.01682 C32A 1 0.085235 0.428837 0.573598 11.00000 0.06283 0.10749 = 0.03505 0.00482 -0.00427 0.01496 AFIX 43 H32A 2 0.024517 0.431526 0.525065 11.00000 -1.20000 AFIX 0 C33A 1 0.075238 0.439964 0.676344 11.00000 0.06204 0.09980 = 0.03436 0.00472 0.00030 0.01250 AFIX 43 H33A 2 0.008283 0.450766 0.697272 11.00000 -1.20000 AFIX 0 C34A 1 0.162860 0.435372 0.748901 11.00000 0.06467 0.09785 = 0.03034 0.00273 -0.00251 0.00437 C35A 1 0.260049 0.419914 0.716954 11.00000 0.06225 0.13935 = 0.03761 -0.00279 -0.01072 0.01904 AFIX 43 H35A 2 0.319960 0.416194 0.765963 11.00000 -1.20000 AFIX 0 C36A 1 0.270456 0.409867 0.614295 11.00000 0.06290 0.15748 = 0.03209 0.00233 -0.00178 0.02775 AFIX 43 H36A 2 0.338250 0.400072 0.592901 11.00000 -1.20000 AFIX 0 C37A 1 0.149723 0.447047 0.860254 11.00000 0.06516 0.09422 = 0.03031 -0.00108 -0.00303 -0.00025 O38A 4 0.075438 0.471597 0.876414 11.00000 0.09577 0.09964 = 0.03523 -0.00095 -0.00340 0.01916 O39A 4 0.214437 0.430567 0.927621 11.00000 0.06755 0.11922 = 0.02933 -0.00104 -0.00480 0.00856 C41A 1 0.658973 0.386145 0.129515 11.00000 0.05817 0.08916 = 0.06637 0.00327 0.00300 0.00515 C42A 1 0.723239 0.352989 0.100378 11.00000 0.05911 0.08990 = 0.11724 -0.01060 0.00953 -0.00046 AFIX 43 H42A 2 0.691467 0.326393 0.087843 11.00000 -1.20000 AFIX 0 C43A 1 0.833455 0.358757 0.089659 11.00000 0.05831 0.09561 = 0.11909 -0.01495 0.01346 0.00197 AFIX 43 H43A 2 0.877304 0.336006 0.070838 11.00000 -1.20000 AFIX 0 C44A 1 0.880189 0.398002 0.106501 11.00000 0.05866 0.08929 = 0.06369 -0.00023 -0.00092 0.00044 C45A 1 0.817368 0.430359 0.140673 11.00000 0.06107 0.08864 = 0.05892 -0.00137 0.00028 -0.00097 AFIX 43 H45A 2 0.849471 0.456658 0.156400 11.00000 -1.20000 AFIX 0 C46A 1 0.706946 0.424114 0.151830 11.00000 0.06226 0.09159 = 0.06112 -0.00147 0.00188 0.00721 AFIX 43 H46A 2 0.663976 0.446351 0.175177 11.00000 -1.20000 AFIX 0 C47A 1 0.996751 0.405634 0.089217 11.00000 0.05691 0.09514 = 0.04665 -0.00160 -0.00165 0.00220 O48A 4 1.059836 0.375831 0.072166 11.00000 0.05626 0.09859 = 0.07157 -0.00959 0.00005 0.00023 O49A 4 1.032240 0.442742 0.093705 11.00000 0.05807 0.09070 = 0.03860 0.00397 -0.00978 -0.00189 PART 1 C1B 1 0.567729 0.750000 1.428739 20.50000 0.30240 0.07921 = 0.14889 0.00000 -0.15867 0.00000 AFIX 23 H1BA 2 0.640759 0.750000 1.465287 20.50000 -1.20000 H1BB 2 0.510657 0.750000 1.479330 20.50000 -1.20000 AFIX 0 SAME 0.02 0.04 N11A > C17A N11B 3 0.553051 0.715016 1.348587 21.00000 0.14575 0.07396 = 0.11854 -0.01097 -0.09189 0.00043 N12B 3 0.612483 0.712243 1.262435 21.00000 0.11708 0.08778 = 0.12842 -0.01643 -0.04246 0.01202 C13B 1 0.571825 0.678777 1.215531 21.00000 0.07405 0.07882 = 0.17960 0.01036 -0.04281 -0.01319 C14B 1 0.483164 0.661631 1.268693 21.00000 0.09936 0.08006 = 0.06839 -0.01001 -0.03160 0.00495 C15B 1 0.480404 0.683730 1.358402 21.00000 0.16341 0.08018 = 0.05143 0.00555 -0.06637 0.00065 C16B 1 0.619556 0.665798 1.119339 21.00000 0.10309 0.11397 = 0.17775 -0.02617 0.04251 -0.01292 AFIX 137 H16D 2 0.693219 0.677163 1.117655 21.00000 -1.50000 H16E 2 0.574652 0.676215 1.059666 21.00000 -1.50000 H16F 2 0.622636 0.635357 1.116535 21.00000 -1.50000 AFIX 0 C17B 1 0.402862 0.678248 1.438833 21.00000 0.28626 0.20176 = 0.12398 -0.08767 0.04995 -0.04300 AFIX 137 H17D 2 0.401037 0.703548 1.480977 21.00000 -1.50000 H17E 2 0.425437 0.654647 1.483078 21.00000 -1.50000 H17F 2 0.330289 0.672886 1.406201 21.00000 -1.50000 AFIX 0 C21B 1 0.416738 0.625227 1.234089 21.00000 0.08050 0.09585 = 0.04583 -0.00824 -0.01715 0.00165 C22B 1 0.340530 0.628603 1.158625 21.00000 0.11102 0.08055 = 0.12399 -0.00256 -0.06830 0.00755 AFIX 43 H22B 2 0.328467 0.654978 1.126810 21.00000 -1.20000 AFIX 0 C23B 1 0.276122 0.594690 1.123120 21.00000 0.09987 0.08369 = 0.09549 -0.00861 -0.06440 0.00769 AFIX 43 H23B 2 0.229740 0.596701 1.061823 21.00000 -1.20000 AFIX 0 C24B 1 0.281830 0.562955 1.173222 21.00000 0.08816 0.03648 = 0.05427 0.00281 -0.02597 0.00670 C25B 1 0.365519 0.557573 1.245949 21.00000 0.08350 0.08845 = 0.07933 -0.01716 -0.03443 0.00664 AFIX 43 H25B 2 0.375901 0.530440 1.273964 21.00000 -1.20000 AFIX 0 C26B 1 0.434276 0.587266 1.281216 21.00000 0.08822 0.09195 = 0.18031 -0.00508 -0.05450 -0.00148 AFIX 43 H26D 2 0.490088 0.582564 1.333965 21.00000 -1.20000 AFIX 0 PART 0 C27B 1 0.230592 0.519616 1.124040 11.00000 0.05887 0.09139 = 0.03351 0.00265 -0.01143 -0.00553 O28B 4 0.273506 0.485154 1.141367 11.00000 0.07172 0.08670 = 0.05285 -0.00327 -0.01609 -0.00208 O29B 4 0.145289 0.525341 1.067819 11.00000 0.07371 0.10717 = 0.05978 0.00901 -0.02897 -0.00950 SAME 0.02 0.04 N11A > C17A PART 2 N11C 3 0.492845 0.717223 1.405171 -21.00000 0.20548 0.09498 = 0.08366 0.01271 -0.08551 -0.03293 N12C 3 0.410357 0.714024 1.469889 -21.00000 0.30490 0.09647 = 0.08122 -0.00718 -0.06184 -0.03517 C13C 1 0.351214 0.682649 1.438591 -21.00000 0.33245 0.10605 = 0.05977 -0.00514 -0.05472 -0.04186 C14C 1 0.398733 0.663451 1.349298 -21.00000 0.27519 0.08509 = 0.09449 0.00445 -0.09006 -0.01118 C15C 1 0.484312 0.687702 1.328869 -21.00000 0.17647 0.08774 = 0.08942 0.01977 -0.08982 -0.00769 C16C 1 0.248204 0.668679 1.482038 -21.00000 0.48202 0.17480 = 0.16228 -0.07661 0.05442 -0.08549 AFIX 137 H16G 2 0.186493 0.682736 1.445537 -21.00000 -1.50000 H16H 2 0.249851 0.675585 1.555936 -21.00000 -1.50000 H16I 2 0.240480 0.638522 1.473232 -21.00000 -1.50000 AFIX 0 C17C 1 0.567954 0.683882 1.253094 -21.00000 0.20877 0.09009 = 0.19820 -0.00684 -0.12624 -0.00412 AFIX 137 H17G 2 0.562471 0.707504 1.205140 -21.00000 -1.50000 H17H 2 0.556982 0.657906 1.214166 -21.00000 -1.50000 H17I 2 0.640134 0.683692 1.289492 -21.00000 -1.50000 AFIX 0 C21C 1 0.358272 0.626582 1.288615 -21.00000 0.16149 0.09128 = 0.06684 -0.00037 -0.03984 -0.01280 C22C 1 0.259834 0.627342 1.234124 -21.00000 0.21307 0.08921 = 0.11195 -0.01938 -0.09899 0.03167 AFIX 43 H22C 2 0.222242 0.653143 1.229614 -21.00000 -1.20000 AFIX 0 C23C 1 0.209519 0.592689 1.183885 -21.00000 0.09683 0.10806 = 0.05881 -0.00924 -0.02732 0.01651 AFIX 43 H23C 2 0.136107 0.593705 1.156805 -21.00000 -1.20000 AFIX 0 C24C 1 0.283484 0.550718 1.174472 -21.00000 0.08816 0.03648 = 0.05427 0.00281 -0.02597 0.00670 C25C 1 0.379282 0.550791 1.233874 -21.00000 0.08350 0.08845 = 0.07933 -0.01716 -0.03443 0.00664 AFIX 43 H25C 2 0.422113 0.526290 1.241738 -21.00000 -1.20000 AFIX 0 C26C 1 0.414490 0.590031 1.285586 -21.00000 0.09458 0.13520 = 0.06524 -0.00964 -0.05037 -0.01582 AFIX 43 H26E 2 0.484471 0.589764 1.320844 -21.00000 -1.20000 AFIX 0 C1C 1 0.567729 0.750000 1.428739 -20.50000 0.30240 0.07921 = 0.14889 0.00000 -0.15867 0.00000 AFIX 23 H1CA 2 0.629361 0.749999 1.383164 -20.50000 -1.20000 H1CB 2 0.595163 0.750000 1.502349 -20.50000 -1.20000 AFIX 0 HKLF 4 REM test_a.res in P2(1)/m REM R1 = 0.0602 for 8010 Fo > 4sig(Fo) and 0.0671 for all 10099 data REM 577 parameters refined using 148 restraints END WGHT 0.1272 0.7143 REM Highest difference peak 0.423, deepest hole -0.563, 1-sigma level 0.059 Q1 1 0.1757 0.6596 1.5697 11.00000 0.05 0.42 Q2 1 0.7031 0.7500 1.3437 10.50000 0.05 0.41 Q3 1 0.7291 0.6634 1.0812 11.00000 0.05 0.37 Q4 1 0.1612 0.6196 1.4010 11.00000 0.05 0.29 Q5 1 0.1669 0.6234 1.3487 11.00000 0.05 0.25 Q6 1 0.6723 0.7060 1.0442 11.00000 0.05 0.23 Q7 1 -0.0152 0.4800 0.5546 11.00000 0.05 0.23 Q8 1 0.2517 0.6209 1.4509 11.00000 0.05 0.23 Q9 1 0.9992 0.3582 -0.0007 11.00000 0.05 0.22 Q10 1 -0.0183 0.4550 0.7617 11.00000 0.05 0.22 Q11 1 0.3119 0.7094 1.5071 11.00000 0.05 0.22 Q12 1 0.1941 0.4954 0.3199 11.00000 0.05 0.21 Q13 1 0.2778 0.6175 1.3241 11.00000 0.05 0.21 Q14 1 0.6607 0.6377 1.1680 11.00000 0.05 0.19 Q15 1 0.2967 0.4381 1.1782 11.00000 0.05 0.19 Q16 1 0.0961 0.4790 0.4006 11.00000 0.05 0.18 Q17 1 0.2063 0.6714 1.3811 11.00000 0.05 0.18 Q18 1 0.1108 0.5763 1.0959 11.00000 0.05 0.17 Q19 1 0.4114 0.6854 1.3820 11.00000 0.05 0.17 Q20 1 0.0779 0.4692 0.2656 11.00000 0.05 0.17 REM The information below was added by Olex2. REM REM R1 = 0.0602 for 8010 Fo > 4sig(Fo) and 0.0671 for all 64425 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.42, deepest hole -0.56 REM Mean Shift 0, Max Shift 0.002. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0671 REM R1_gt = 0.0602 REM wR_ref = 0.1983 REM GOOF = 1.090 REM Shift_max = 0.002 REM Shift_mean = 0 REM Reflections_all = 64425 REM Reflections_gt = 8010 REM Parameters = n/a REM Hole = -0.56 REM Peak = 0.42 REM Flack = n/a ; _cod_data_source_file d0fd00012d2.cif _cod_data_source_block test_sqd _cod_original_cell_volume 5112.3(18) _cod_database_code 1557244 _shelx_shelxl_version_number 2014/7 _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 0.970 _shelx_estimated_absorpt_t_min 0.762 _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. Shared sites {C1B, C1C} 3. Restrained distances C14B-C21B 1.5 with sigma of 0.02 C14C-C21C 1.5 with sigma of 0.02 C24B-C25B 1.35 with sigma of 0.02 C21B-C26B 1.35 with sigma of 0.02 C25B-C26B 1.35 with sigma of 0.02 C24C-C25C 1.35 with sigma of 0.02 C21C-C26C 1.35 with sigma of 0.02 4. Restrained planarity C14B, C21B, C22B, C23B, C24B, C25B, C26B, C27B with sigma of 0.1 N11C, N12C, C13C, C14C, C15C, C16C, C17C with sigma of 0.1 5. Uiso/Uaniso restraints and constraints N11B \\sim N12B \\sim C13B \\sim C14B \\sim C15B \\sim C16B \\sim C17B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 N11C \\sim N12C \\sim C13C \\sim C14C \\sim C15C \\sim C16C \\sim C17C: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 Uanis(C1B) = Uanis(C1C) Uanis(C24B) = Uanis(C24C) Uanis(C25B) = Uanis(C25C) 6. Same fragment restrains {N11A, N12A, C13A, C14A, C15A, C16A, C17A} sigma for 1-2: 0.02, 1-3: 0.04 as {N11B, N12B, C13B, C14B, C15B, C16B, C17B} {N11A, N12A, C13A, C14A, C15A, C16A, C17A} sigma for 1-2: 0.02, 1-3: 0.04 as {N11C, N12C, C13C, C14C, C15C, C16C, C17C} 7. Others Sof(N11C)=Sof(N12C)=Sof(C13C)=Sof(C14C)=Sof(C15C)=Sof(C16C)=Sof(H16G)= Sof(H16H)=Sof(H16I)=Sof(C17C)=Sof(H17G)=Sof(H17H)=Sof(H17I)=Sof(C21C)= Sof(C22C)=Sof(H22C)=Sof(C23C)=Sof(H23C)=Sof(C24C)=Sof(C25C)=Sof(H25C)= Sof(C26C)=Sof(H26E)=1-FVAR(1) Sof(C1C)=Sof(H1CA)=Sof(H1CB)=0.5*(1-FVAR(2)) Sof(C1B)=Sof(H1BA)=Sof(H1BB)=0.5*FVAR(2) Sof(N11B)=Sof(N12B)=Sof(C13B)=Sof(C14B)=Sof(C15B)=Sof(C16B)=Sof(H16D)= Sof(H16E)=Sof(H16F)=Sof(C17B)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C21B)= Sof(C22B)=Sof(H22B)=Sof(C23B)=Sof(H23B)=Sof(C24B)=Sof(C25B)=Sof(H25B)= Sof(C26B)=Sof(H26D)=FVAR(1) 8.a Secondary CH2 refined with riding coordinates: C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB) 8.b Aromatic/amide H refined with riding coordinates: C32A(H32A), C33A(H33A), C35A(H35A), C36A(H36A), C42A(H42A), C43A(H43A), C45A(H45A), C46A(H46A), C22B(H22B), C23B(H23B), C25B(H25B), C26B(H26D), C22C(H22C), C23C(H23C), C25C(H25C), C26C(H26E) 8.c Idealised Me refined as rotating group: C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C26A(H26A,H26B,H26C), C27A(H27A, H27B,H27C), C16B(H16D,H16E,H16F), C17B(H17D,H17E,H17F), C16C(H16G,H16H,H16I), C17C(H17G,H17H,H17I) ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_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 Mn1 Mn 0.0000 0.5000 1.0000 0.05761(17) Uani 1 2 d S T P . . Mn2 Mn 0.20580(3) 0.42892(2) 1.08928(2) 0.05597(15) Uani 1 1 d . . . . . C1A C 0.2825(2) 0.34286(9) 0.21545(19) 0.0634(6) Uani 1 1 d . . . . . H1AA H 0.2252 0.3375 0.1599 0.076 Uiso 1 1 calc R . . . . H1AB H 0.3024 0.3160 0.2489 0.076 Uiso 1 1 calc R . . . . N11A N 0.24086(18) 0.37103(7) 0.29173(14) 0.0651(5) Uani 1 1 d D . . . . N12A N 0.19248(18) 0.40711(7) 0.25813(14) 0.0640(5) Uani 1 1 d D . . . . C13A C 0.1642(2) 0.42657(9) 0.34247(17) 0.0657(7) Uani 1 1 d D . . . . C14A C 0.1945(2) 0.40257(10) 0.43118(17) 0.0681(7) Uani 1 1 d D . . . . C15A C 0.2444(2) 0.36780(10) 0.39612(18) 0.0684(7) Uani 1 1 d D . . . . C16A C 0.1106(3) 0.46771(10) 0.33616(19) 0.0808(8) Uani 1 1 d D . . . . H16A H 0.1228 0.4806 0.2691 0.121 Uiso 1 1 calc GR . . . . H16B H 0.1412 0.4856 0.3921 0.121 Uiso 1 1 calc GR . . . . H16C H 0.0324 0.4643 0.3430 0.121 Uiso 1 1 calc GR . . . . C17A C 0.2901(3) 0.33069(12) 0.4526(2) 0.0932(10) Uani 1 1 d D . . . . H17A H 0.2689 0.3054 0.4140 0.140 Uiso 1 1 calc GR . . . . H17B H 0.2618 0.3295 0.5217 0.140 Uiso 1 1 calc GR . . . . H17C H 0.3695 0.3328 0.4592 0.140 Uiso 1 1 calc GR . . . . N21A N 0.37760(17) 0.36078(7) 0.17067(14) 0.0603(5) Uani 1 1 d . . . . . N22A N 0.36117(17) 0.39361(7) 0.10568(15) 0.0630(5) Uani 1 1 d . . . . . C23A C 0.4592(2) 0.40625(9) 0.0836(2) 0.0676(6) Uani 1 1 d . . . . . C24A C 0.5394(2) 0.38112(9) 0.1348(2) 0.0661(6) Uani 1 1 d . . . . . C25A C 0.4851(2) 0.35283(9) 0.18984(18) 0.0632(6) Uani 1 1 d . . . . . C26A C 0.5253(2) 0.31878(12) 0.2609(3) 0.0868(9) Uani 1 1 d . . . . . H26A H 0.6045 0.3208 0.2725 0.130 Uiso 1 1 calc GR . . . . H26B H 0.5062 0.2918 0.2297 0.130 Uiso 1 1 calc GR . . . . H26C H 0.4916 0.3214 0.3273 0.130 Uiso 1 1 calc GR . . . . C27A C 0.4739(3) 0.44301(12) 0.0147(3) 0.0882(9) Uani 1 1 d . . . . . H27A H 0.4116 0.4451 -0.0359 0.132 Uiso 1 1 calc GR . . . . H27B H 0.5407 0.4396 -0.0217 0.132 Uiso 1 1 calc GR . . . . H27C H 0.4789 0.4684 0.0567 0.132 Uiso 1 1 calc GR . . . . C31A C 0.1824(2) 0.41393(10) 0.54138(17) 0.0698(7) Uani 1 1 d . . . . . C32A C 0.0852(2) 0.42884(9) 0.57360(18) 0.0688(7) Uani 1 1 d . . . . . H32A H 0.0245 0.4315 0.5251 0.083 Uiso 1 1 calc R . . . . C33A C 0.0752(2) 0.43996(9) 0.67634(18) 0.0655(6) Uani 1 1 d . . . . . H33A H 0.0083 0.4508 0.6973 0.079 Uiso 1 1 calc R . . . . C34A C 0.1629(2) 0.43537(9) 0.74890(17) 0.0645(6) Uani 1 1 d . . . . . C35A C 0.2600(2) 0.41991(12) 0.7170(2) 0.0803(8) Uani 1 1 d . . . . . H35A H 0.3200 0.4162 0.7660 0.096 Uiso 1 1 calc R . . . . C36A C 0.2705(2) 0.40987(13) 0.61430(19) 0.0844(9) Uani 1 1 d . . . . . H36A H 0.3382 0.4001 0.5929 0.101 Uiso 1 1 calc R . . . . C37A C 0.1497(2) 0.44705(9) 0.86025(17) 0.0635(6) Uani 1 1 d . . . . . O38A O 0.07544(18) 0.47160(7) 0.87641(13) 0.0772(5) Uani 1 1 d . . . . . O39A O 0.21444(16) 0.43057(7) 0.92762(12) 0.0724(5) Uani 1 1 d . . . . . C41A C 0.6590(2) 0.38615(9) 0.1295(2) 0.0713(7) Uani 1 1 d . . . . . C42A C 0.7232(2) 0.35299(11) 0.1004(3) 0.0886(9) Uani 1 1 d . . . . . H42A H 0.6915 0.3264 0.0878 0.106 Uiso 1 1 calc R . . . . C43A C 0.8335(2) 0.35876(11) 0.0897(3) 0.0907(10) Uani 1 1 d . . . . . H43A H 0.8773 0.3360 0.0708 0.109 Uiso 1 1 calc R . . . . C44A C 0.8802(2) 0.39800(9) 0.1065(2) 0.0707(7) Uani 1 1 d . . . . . C45A C 0.8174(2) 0.43036(9) 0.1407(2) 0.0697(7) Uani 1 1 d . . . . . H45A H 0.8495 0.4567 0.1564 0.084 Uiso 1 1 calc R . . . . C46A C 0.7069(2) 0.42411(10) 0.1518(2) 0.0717(7) Uani 1 1 d . . . . . H46A H 0.6640 0.4464 0.1752 0.086 Uiso 1 1 calc R . . . . C47A C 0.9968(2) 0.40563(10) 0.0892(2) 0.0664(6) Uani 1 1 d . . . . . O48A O 1.05984(15) 0.37583(7) 0.07217(16) 0.0756(5) Uani 1 1 d . . . . . O49A O 1.03224(14) 0.44274(6) 0.09371(12) 0.0630(4) Uani 1 1 d . . . . . C1B C 0.5677(9) 0.7500 1.4287(6) 0.184(5) Uani 0.476(5) 2 d S T P A 1 H1BA H 0.6408 0.7500 1.4653 0.221 Uiso 0.476(5) 2 calc RS T P A 1 H1BB H 0.5107 0.7500 1.4793 0.221 Uiso 0.476(5) 2 calc RS T P A 1 N11B N 0.5531(8) 0.7150(2) 1.3486(8) 0.117(4) Uani 0.476(5) 1 d D U . A 1 N12B N 0.6125(7) 0.7122(2) 1.2624(8) 0.113(3) Uani 0.476(5) 1 d D U . A 1 C13B C 0.5718(9) 0.6788(5) 1.2155(12) 0.113(5) Uani 0.476(5) 1 d D U . A 1 C14B C 0.4832(6) 0.6616(2) 1.2687(5) 0.084(2) Uani 0.476(5) 1 d D U . A 1 C15B C 0.4804(14) 0.6837(4) 1.3584(8) 0.101(4) Uani 0.476(5) 1 d D U . A 1 C16B C 0.6196(8) 0.6658(3) 1.1193(10) 0.130(4) Uani 0.476(5) 1 d D U . A 1 H16D H 0.6932 0.6772 1.1177 0.195 Uiso 0.476(5) 1 calc GR . . A 1 H16E H 0.5747 0.6762 1.0597 0.195 Uiso 0.476(5) 1 calc GR . . A 1 H16F H 0.6226 0.6354 1.1165 0.195 Uiso 0.476(5) 1 calc GR . . A 1 C17B C 0.403(2) 0.6782(8) 1.4388(15) 0.202(10) Uani 0.476(5) 1 d D U . A 1 H17D H 0.4010 0.7035 1.4810 0.304 Uiso 0.476(5) 1 calc GR . . A 1 H17E H 0.4254 0.6546 1.4831 0.304 Uiso 0.476(5) 1 calc GR . . A 1 H17F H 0.3303 0.6729 1.4062 0.304 Uiso 0.476(5) 1 calc GR . . A 1 C21B C 0.4167(5) 0.6252(2) 1.2341(5) 0.0749(18) Uani 0.476(5) 1 d D . . A 1 C22B C 0.3405(8) 0.6286(2) 1.1586(9) 0.108(3) Uani 0.476(5) 1 d . . . A 1 H22B H 0.3285 0.6550 1.1268 0.130 Uiso 0.476(5) 1 calc R . . A 1 C23B C 0.2761(7) 0.5947(2) 1.1231(7) 0.096(3) Uani 0.476(5) 1 d . . . A 1 H23B H 0.2297 0.5967 1.0618 0.115 Uiso 0.476(5) 1 calc R . . A 1 C24B C 0.282(2) 0.5630(4) 1.1732(18) 0.0609(19) Uani 0.476(5) 1 d D . . A 1 C25B C 0.366(2) 0.5576(10) 1.246(3) 0.085(4) Uani 0.476(5) 1 d D . . A 1 H25B H 0.3759 0.5304 1.2740 0.102 Uiso 0.476(5) 1 calc R . . A 1 C26B C 0.434(2) 0.5873(5) 1.2812(16) 0.123(8) Uani 0.476(5) 1 d D . . A 1 H26D H 0.4901 0.5826 1.3340 0.147 Uiso 0.476(5) 1 calc R . . A 1 C27B C 0.2306(2) 0.51962(9) 1.12404(17) 0.0619(6) Uani 1 1 d . . . . . O28B O 0.27351(16) 0.48515(6) 1.14137(14) 0.0713(5) Uani 1 1 d . . . . . O29B O 0.14529(17) 0.52534(7) 1.06782(15) 0.0816(6) Uani 1 1 d . . . . . N11C N 0.4928(10) 0.7172(3) 1.4052(7) 0.132(4) Uani 0.524(5) 1 d D U . A 2 N12C N 0.4104(11) 0.7140(2) 1.4699(6) 0.164(5) Uani 0.524(5) 1 d D U . A 2 C13C C 0.3512(14) 0.6826(4) 1.4386(8) 0.169(7) Uani 0.524(5) 1 d D U . A 2 C14C C 0.3987(11) 0.6635(2) 1.3493(7) 0.156(5) Uani 0.524(5) 1 d D U . A 2 C15C C 0.4843(15) 0.6877(5) 1.3289(10) 0.122(5) Uani 0.524(5) 1 d D U . A 2 C16C C 0.2482(16) 0.6687(5) 1.4820(13) 0.272(12) Uani 0.524(5) 1 d D U . A 2 H16G H 0.1865 0.6827 1.4455 0.407 Uiso 0.524(5) 1 calc GR . . A 2 H16H H 0.2499 0.6756 1.5559 0.407 Uiso 0.524(5) 1 calc GR . . A 2 H16I H 0.2405 0.6385 1.4732 0.407 Uiso 0.524(5) 1 calc GR . . A 2 C17C C 0.5680(15) 0.6839(7) 1.2531(15) 0.171(9) Uani 0.524(5) 1 d D U . A 2 H17G H 0.5625 0.7075 1.2051 0.257 Uiso 0.524(5) 1 calc GR . . A 2 H17H H 0.5570 0.6579 1.2142 0.257 Uiso 0.524(5) 1 calc GR . . A 2 H17I H 0.6401 0.6837 1.2895 0.257 Uiso 0.524(5) 1 calc GR . . A 2 C21C C 0.3583(9) 0.6266(2) 1.2886(6) 0.109(3) Uani 0.524(5) 1 d D . . A 2 C22C C 0.2598(12) 0.6273(3) 1.2341(8) 0.143(5) Uani 0.524(5) 1 d . . . A 2 H22C H 0.2222 0.6531 1.2296 0.171 Uiso 0.524(5) 1 calc R . . A 2 C23C C 0.2095(7) 0.5927(2) 1.1839(5) 0.089(2) Uani 0.524(5) 1 d . . . A 2 H23C H 0.1361 0.5937 1.1568 0.107 Uiso 0.524(5) 1 calc R . . A 2 C24C C 0.2835(18) 0.5507(3) 1.1745(16) 0.0609(19) Uani 0.524(5) 1 d D . . A 2 C25C C 0.3793(19) 0.5508(8) 1.234(3) 0.085(4) Uani 0.524(5) 1 d D . . A 2 H25C H 0.4221 0.5263 1.2417 0.102 Uiso 0.524(5) 1 calc R . . A 2 C26C C 0.4145(16) 0.5900(5) 1.2856(8) 0.101(6) Uani 0.524(5) 1 d D . . A 2 H26E H 0.4845 0.5898 1.3208 0.121 Uiso 0.524(5) 1 calc R . . A 2 C1C C 0.5677(9) 0.7500 1.4287(6) 0.184(5) Uani 0.524(5) 2 d S T P A 2 H1CA H 0.6294 0.7500 1.3832 0.221 Uiso 0.524(5) 2 calc RS T P A 2 H1CB H 0.5952 0.7500 1.5023 0.221 Uiso 0.524(5) 2 calc RS T 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 Mn1 0.0537(3) 0.0889(4) 0.0286(2) -0.00296(19) -0.0110(2) 0.0054(2) Mn2 0.0551(2) 0.0836(3) 0.0280(2) 0.00075(13) -0.00758(16) 0.00374(15) C1A 0.0616(13) 0.0842(16) 0.0447(12) 0.0044(11) 0.0065(11) 0.0065(11) N11A 0.0684(12) 0.0929(14) 0.0339(9) 0.0083(9) 0.0022(9) 0.0174(10) N12A 0.0684(12) 0.0912(14) 0.0318(9) 0.0034(9) -0.0031(9) 0.0143(10) C13A 0.0660(14) 0.0988(18) 0.0316(10) 0.0029(10) -0.0023(11) 0.0185(12) C14A 0.0630(14) 0.111(2) 0.0298(10) 0.0063(11) -0.0019(10) 0.0155(13) C15A 0.0636(14) 0.1045(19) 0.0370(11) 0.0123(11) 0.0031(11) 0.0183(13) C16A 0.107(2) 0.102(2) 0.0327(11) -0.0010(11) -0.0008(13) 0.0291(17) C17A 0.101(2) 0.130(3) 0.0496(14) 0.0294(16) 0.0103(15) 0.041(2) N21A 0.0587(11) 0.0847(13) 0.0378(9) 0.0067(8) 0.0060(9) 0.0071(9) N22A 0.0605(11) 0.0865(13) 0.0414(10) 0.0089(9) -0.0011(9) 0.0051(10) C23A 0.0559(13) 0.0910(18) 0.0555(14) 0.0058(12) 0.0009(12) 0.0034(12) C24A 0.0584(13) 0.0865(17) 0.0528(13) 0.0024(12) -0.0012(12) 0.0054(12) C25A 0.0552(12) 0.0910(17) 0.0437(12) 0.0027(11) 0.0041(11) 0.0099(11) C26A 0.0673(16) 0.118(2) 0.0758(19) 0.0298(17) 0.0086(15) 0.0242(16) C27A 0.0647(16) 0.114(2) 0.086(2) 0.0375(19) 0.0064(16) 0.0030(16) C31A 0.0658(14) 0.115(2) 0.0284(10) 0.0068(11) 0.0002(11) 0.0168(14) C32A 0.0628(14) 0.107(2) 0.0351(11) 0.0048(11) -0.0043(11) 0.0150(13) C33A 0.0620(14) 0.0998(18) 0.0344(11) 0.0047(11) 0.0003(11) 0.0125(12) C34A 0.0647(14) 0.0979(18) 0.0303(10) 0.0027(10) -0.0025(11) 0.0044(12) C35A 0.0623(15) 0.139(3) 0.0376(12) -0.0028(14) -0.0107(12) 0.0190(15) C36A 0.0629(15) 0.157(3) 0.0321(11) 0.0023(14) -0.0018(12) 0.0278(17) C37A 0.0652(14) 0.0942(17) 0.0303(10) -0.0011(10) -0.0030(10) -0.0002(13) O38A 0.0958(14) 0.0996(13) 0.0352(8) -0.0010(8) -0.0034(9) 0.0192(11) O39A 0.0676(11) 0.1192(15) 0.0293(8) -0.0010(8) -0.0048(8) 0.0086(9) C41A 0.0582(13) 0.0892(18) 0.0664(16) 0.0033(13) 0.0030(13) 0.0051(12) C42A 0.0591(15) 0.090(2) 0.117(3) -0.0106(18) 0.0095(17) -0.0005(13) C43A 0.0583(15) 0.096(2) 0.119(3) -0.0149(19) 0.0135(17) 0.0020(14) C44A 0.0587(14) 0.0893(18) 0.0637(16) -0.0002(13) -0.0009(12) 0.0004(12) C45A 0.0611(14) 0.0886(18) 0.0589(15) -0.0014(12) 0.0003(13) -0.0010(12) C46A 0.0623(14) 0.0916(19) 0.0611(16) -0.0015(13) 0.0019(13) 0.0072(12) C47A 0.0569(13) 0.0951(19) 0.0466(12) -0.0016(12) -0.0017(11) 0.0022(13) O48A 0.0563(10) 0.0986(13) 0.0716(12) -0.0096(10) 0.0001(9) 0.0002(9) O49A 0.0581(9) 0.0907(12) 0.0386(8) 0.0040(8) -0.0098(7) -0.0019(8) C1B 0.302(11) 0.079(3) 0.149(6) 0.000 -0.159(8) 0.000 N11B 0.146(8) 0.074(4) 0.119(7) -0.011(5) -0.092(7) 0.000(5) N12B 0.117(6) 0.088(5) 0.128(7) -0.016(4) -0.042(5) 0.012(4) C13B 0.074(5) 0.079(7) 0.180(13) 0.010(8) -0.043(6) -0.013(4) C14B 0.099(5) 0.080(4) 0.068(4) -0.010(3) -0.032(4) 0.005(4) C15B 0.163(10) 0.080(7) 0.051(5) 0.006(5) -0.066(6) 0.001(6) C16B 0.103(6) 0.114(7) 0.178(11) -0.026(7) 0.043(7) -0.013(5) C17B 0.29(2) 0.202(19) 0.124(13) -0.088(13) 0.050(16) -0.043(17) C21B 0.081(4) 0.096(4) 0.046(3) -0.008(3) -0.017(3) 0.002(3) C22B 0.111(6) 0.081(4) 0.124(7) -0.003(4) -0.068(6) 0.008(4) C23B 0.100(5) 0.084(4) 0.095(6) -0.009(4) -0.064(5) 0.008(4) C24B 0.088(2) 0.036(6) 0.0543(15) 0.003(6) -0.0260(15) 0.007(6) C25B 0.084(5) 0.088(7) 0.079(7) -0.017(5) -0.034(5) 0.007(5) C26B 0.088(8) 0.092(10) 0.180(16) -0.005(8) -0.054(8) -0.001(6) C27B 0.0589(13) 0.0914(17) 0.0335(10) 0.0027(10) -0.0114(10) -0.0055(12) O28B 0.0717(11) 0.0867(12) 0.0529(10) -0.0033(8) -0.0161(9) -0.0021(9) O29B 0.0737(12) 0.1072(15) 0.0598(11) 0.0090(10) -0.0290(10) -0.0095(10) N11C 0.205(12) 0.095(5) 0.084(5) 0.013(5) -0.086(6) -0.033(6) N12C 0.305(14) 0.096(5) 0.081(4) -0.007(4) -0.062(7) -0.035(6) C13C 0.33(2) 0.106(7) 0.060(6) -0.005(5) -0.055(9) -0.042(10) C14C 0.275(14) 0.085(5) 0.094(6) 0.004(4) -0.090(8) -0.011(7) C15C 0.176(11) 0.088(7) 0.089(9) 0.020(7) -0.090(8) -0.008(7) C16C 0.48(4) 0.175(14) 0.162(14) -0.077(11) 0.054(18) -0.085(18) C17C 0.209(17) 0.090(9) 0.198(17) -0.007(10) -0.126(14) -0.004(10) C21C 0.161(8) 0.091(5) 0.067(4) 0.000(3) -0.040(5) -0.013(5) C22C 0.213(12) 0.089(5) 0.112(7) -0.019(4) -0.099(8) 0.032(6) C23C 0.097(5) 0.108(5) 0.059(3) -0.009(3) -0.027(4) 0.017(4) C24C 0.088(2) 0.036(6) 0.0543(15) 0.003(6) -0.0260(15) 0.007(6) C25C 0.084(5) 0.088(7) 0.079(7) -0.017(5) -0.034(5) 0.007(5) C26C 0.095(8) 0.135(13) 0.065(5) -0.010(6) -0.050(5) -0.016(6) C1C 0.302(11) 0.079(3) 0.149(6) 0.000 -0.159(8) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 '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 O38A Mn1 O38A 180.0 3_567 . O38A Mn1 O49A 91.01(7) . 3_666 O38A Mn1 O49A 88.99(7) . 1_456 O38A Mn1 O49A 88.99(7) 3_567 3_666 O38A Mn1 O49A 91.01(7) 3_567 1_456 O38A Mn1 O29B 94.56(9) 3_567 3_567 O38A Mn1 O29B 94.56(9) . . O38A Mn1 O29B 85.44(9) . 3_567 O38A Mn1 O29B 85.44(9) 3_567 . O49A Mn1 O49A 180.0 1_456 3_666 O29B Mn1 O49A 88.57(7) . 1_456 O29B Mn1 O49A 91.43(7) 3_567 1_456 O29B Mn1 O49A 88.57(7) 3_567 3_666 O29B Mn1 O49A 91.43(7) . 3_666 O29B Mn1 O29B 180.0 3_567 . N12A Mn2 O48A 77.37(8) 1_556 1_456 N22A Mn2 N12A 82.33(8) 1_556 1_556 N22A Mn2 O48A 105.82(8) 1_556 1_456 O39A Mn2 N12A 163.71(8) . 1_556 O39A Mn2 N22A 90.62(8) . 1_556 O39A Mn2 O48A 90.58(8) . 1_456 O39A Mn2 O49A 97.54(7) . 1_456 O49A Mn2 N12A 84.82(7) 1_456 1_556 O49A Mn2 N22A 159.68(8) 1_456 1_556 O49A Mn2 O48A 55.76(7) 1_456 1_456 O28B Mn2 N12A 90.49(8) . 1_556 O28B Mn2 N22A 94.99(8) . 1_556 O28B Mn2 O39A 104.80(8) . . O28B Mn2 O48A 154.03(8) . 1_456 O28B Mn2 O49A 100.80(8) . 1_456 H1AA C1A H1AB 108.1 . . N11A C1A H1AA 109.6 . . N11A C1A H1AB 109.6 . . N11A C1A N21A 110.4(2) . . N21A C1A H1AA 109.6 . . N21A C1A H1AB 109.6 . . N12A N11A C1A 118.62(18) . . C15A N11A C1A 129.7(2) . . C15A N11A N12A 111.7(2) . . N11A N12A Mn2 120.29(14) . 1_554 C13A N12A Mn2 132.38(18) . 1_554 C13A N12A N11A 105.80(18) . . N12A C13A C14A 109.9(2) . . N12A C13A C16A 121.2(2) . . C14A C13A C16A 128.9(2) . . C13A C14A C31A 127.3(3) . . C15A C14A C13A 106.2(2) . . C15A C14A C31A 126.4(2) . . N11A C15A C14A 106.4(2) . . N11A C15A C17A 122.6(3) . . C14A C15A C17A 131.0(2) . . C13A C16A H16A 109.5 . . C13A C16A H16B 109.5 . . C13A C16A H16C 109.5 . . H16A C16A H16B 109.5 . . H16A C16A H16C 109.5 . . H16B C16A H16C 109.5 . . C15A C17A H17A 109.5 . . C15A C17A H17B 109.5 . . C15A C17A H17C 109.5 . . H17A C17A H17B 109.5 . . H17A C17A H17C 109.5 . . H17B C17A H17C 109.5 . . N22A N21A C1A 117.4(2) . . C25A N21A C1A 130.8(2) . . C25A N21A N22A 111.5(2) . . N21A N22A Mn2 123.39(16) . 1_554 C23A N22A Mn2 127.94(19) . 1_554 C23A N22A N21A 105.7(2) . . N22A C23A C24A 110.2(2) . . N22A C23A C27A 121.1(2) . . C24A C23A C27A 128.7(2) . . C23A C24A C41A 125.7(3) . . C25A C24A C23A 106.1(2) . . C25A C24A C41A 128.3(2) . . N21A C25A C24A 106.6(2) . . N21A C25A C26A 122.2(2) . . C24A C25A C26A 131.1(2) . . C25A C26A H26A 109.5 . . C25A C26A H26B 109.5 . . C25A C26A H26C 109.5 . . H26A C26A H26B 109.5 . . H26A C26A H26C 109.5 . . H26B C26A H26C 109.5 . . C23A C27A H27A 109.5 . . C23A C27A H27B 109.5 . . C23A C27A H27C 109.5 . . H27A C27A H27B 109.5 . . H27A C27A H27C 109.5 . . H27B C27A H27C 109.5 . . C32A C31A C14A 121.1(2) . . C32A C31A C36A 118.7(2) . . C36A C31A C14A 120.2(2) . . C31A C32A H32A 119.7 . . C31A C32A C33A 120.6(2) . . C33A C32A H32A 119.7 . . C32A C33A H33A 119.8 . . C32A C33A C34A 120.4(2) . . C34A C33A H33A 119.8 . . C33A C34A C37A 119.5(2) . . C35A C34A C33A 119.1(2) . . C35A C34A C37A 121.4(2) . . C34A C35A H35A 119.8 . . C36A C35A C34A 120.4(2) . . C36A C35A H35A 119.8 . . C31A C36A H36A 119.6 . . C35A C36A C31A 120.8(2) . . C35A C36A H36A 119.6 . . O38A C37A C34A 116.5(2) . . O38A C37A O39A 126.5(2) . . O39A C37A C34A 117.0(2) . . C37A O38A Mn1 140.48(16) . . C37A O39A Mn2 128.99(17) . . C42A C41A C24A 120.7(3) . . C46A C41A C24A 120.0(3) . . C46A C41A C42A 119.3(3) . . C41A C42A H42A 119.9 . . C43A C42A C41A 120.1(3) . . C43A C42A H42A 119.9 . . C42A C43A H43A 119.9 . . C42A C43A C44A 120.1(3) . . C44A C43A H43A 119.9 . . C43A C44A C47A 121.2(3) . . C45A C44A C43A 119.6(3) . . C45A C44A C47A 119.2(3) . . C44A C45A H45A 120.2 . . C44A C45A C46A 119.6(3) . . C46A C45A H45A 120.2 . . C41A C46A C45A 121.0(3) . . C41A C46A H46A 119.5 . . C45A C46A H46A 119.5 . . O48A C47A C44A 120.8(3) . . O48A C47A O49A 120.4(2) . . O49A C47A C44A 118.7(2) . . C47A O48A Mn2 85.03(17) . 1_654 Mn2 O49A Mn1 107.17(8) 1_654 1_654 C47A O49A Mn1 134.61(15) . 1_654 C47A O49A Mn2 98.18(16) . 1_654 H1BA C1B H1BB 110.3 . . N11B C1B H1BA 112.8 4_575 . N11B C1B H1BA 112.8 . . N11B C1B H1BB 112.8 4_575 . N11B C1B H1BB 112.8 . . N11B C1B N11B 94.4(8) . 4_575 N12B N11B C1B 123.3(9) . . C15B N11B C1B 122.1(11) . . C15B N11B N12B 114.6(8) . . C13B N12B N11B 102.7(8) . . N12B C13B C14B 111.8(10) . . N12B C13B C16B 117.4(9) . . C14B C13B C16B 130.8(10) . . C13B C14B C21B 125.5(7) . . C15B C14B C13B 105.5(9) . . C15B C14B C21B 128.8(8) . . N11B C15B C14B 104.8(10) . . N11B C15B C17B 128.2(13) . . C14B C15B C17B 126.4(13) . . C13B C16B H16D 109.5 . . C13B C16B H16E 109.5 . . C13B C16B H16F 109.5 . . H16D C16B H16E 109.5 . . H16D C16B H16F 109.5 . . H16E C16B H16F 109.5 . . C15B C17B H17D 109.5 . . C15B C17B H17E 109.5 . . C15B C17B H17F 109.5 . . H17D C17B H17E 109.5 . . H17D C17B H17F 109.5 . . H17E C17B H17F 109.5 . . C22B C21B C14B 120.9(7) . . C22B C21B C26B 119.1(10) . . C26B C21B C14B 119.9(9) . . C21B C22B H22B 118.7 . . C21B C22B C23B 122.6(7) . . C23B C22B H22B 118.7 . . C22B C23B H23B 121.1 . . C24B C23B C22B 117.8(12) . . C24B C23B H23B 121.1 . . C23B C24B C25B 120(2) . . C23B C24B C27B 120.1(17) . . C25B C24B C27B 114.6(14) . . C24B C25B H25B 117.2 . . C26B C25B C24B 126(3) . . C26B C25B H25B 117.2 . . C21B C26B H26D 123.1 . . C25B C26B C21B 114(2) . . C25B C26B H26D 123.1 . . O28B C27B C24B 122.6(7) . . O28B C27B O29B 124.6(2) . . O28B C27B C24C 112.9(7) . . O29B C27B C24B 112.9(7) . . O29B C27B C24C 122.5(7) . . C27B O28B Mn2 123.90(16) . . C27B O29B Mn1 147.6(2) . . N12C N11C C15C 111.4(9) . . N12C N11C C1C 115.1(9) . . C15C N11C C1C 133.5(12) . . C13C N12C N11C 107.1(9) . . N12C C13C C14C 109.3(11) . . N12C C13C C16C 126.4(12) . . C14C C13C C16C 124.3(10) . . C13C C14C C21C 127.9(11) . . C15C C14C C13C 105.5(9) . . C15C C14C C21C 126.6(11) . . N11C C15C C17C 120.8(13) . . C14C C15C N11C 106.6(12) . . C14C C15C C17C 132.1(13) . . C13C C16C H16G 109.5 . . C13C C16C H16H 109.5 . . C13C C16C H16I 109.5 . . H16G C16C H16H 109.5 . . H16G C16C H16I 109.5 . . H16H C16C H16I 109.5 . . C15C C17C H17G 109.5 . . C15C C17C H17H 109.5 . . C15C C17C H17I 109.5 . . H17G C17C H17H 109.5 . . H17G C17C H17I 109.5 . . H17H C17C H17I 109.5 . . C22C C21C C14C 121.0(9) . . C22C C21C C26C 115.9(8) . . C26C C21C C14C 123.1(9) . . C21C C22C H22C 117.5 . . C21C C22C C23C 125.0(8) . . C23C C22C H22C 117.5 . . C22C C23C H23C 121.5 . . C22C C23C C24C 117.0(9) . . C24C C23C H23C 121.5 . . C27B C24C C23C 113.3(14) . . C27B C24C C25C 130.6(13) . . C25C C24C C23C 115.0(15) . . C24C C25C H25C 120.9 . . C24C C25C C26C 118(2) . . C26C C25C H25C 120.9 . . C21C C26C C25C 127.7(15) . . C21C C26C H26E 116.2 . . C25C C26C H26E 116.2 . . N11C C1C N11C 95.7(10) . 4_575 N11C C1C H1CA 112.6 . . N11C C1C H1CA 112.6 4_575 . N11C C1C H1CB 112.6 . . N11C C1C H1CB 112.6 4_575 . H1CA C1C H1CB 110.1 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Mn1 O38A 2.106(2) 3_567 Mn1 O38A 2.107(2) . Mn1 O49A 2.2256(18) 3_666 Mn1 O49A 2.2256(18) 1_456 Mn1 O29B 2.1075(19) 3_567 Mn1 O29B 2.1076(19) . Mn2 N12A 2.3089(19) 1_556 Mn2 N22A 2.224(2) 1_556 Mn2 O39A 2.1004(17) . Mn2 O48A 2.479(2) 1_456 Mn2 O49A 2.1887(18) 1_456 Mn2 O28B 2.085(2) . C1A H1AA 0.9900 . C1A H1AB 0.9900 . C1A N11A 1.456(3) . C1A N21A 1.458(3) . N11A N12A 1.363(3) . N11A C15A 1.352(3) . N12A Mn2 2.3088(19) 1_554 N12A C13A 1.323(3) . C13A C14A 1.413(3) . C13A C16A 1.478(4) . C14A C15A 1.366(4) . C14A C31A 1.487(3) . C15A C17A 1.491(4) . C16A H16A 0.9800 . C16A H16B 0.9800 . C16A H16C 0.9800 . C17A H17A 0.9800 . C17A H17B 0.9800 . C17A H17C 0.9800 . N21A N22A 1.356(3) . N21A C25A 1.356(3) . N22A Mn2 2.224(2) 1_554 N22A C23A 1.323(3) . C23A C24A 1.409(4) . C23A C27A 1.497(4) . C24A C25A 1.357(4) . C24A C41A 1.488(4) . C25A C26A 1.494(4) . C26A H26A 0.9800 . C26A H26B 0.9800 . C26A H26C 0.9800 . C27A H27A 0.9800 . C27A H27B 0.9800 . C27A H27C 0.9800 . C31A C32A 1.378(4) . C31A C36A 1.398(3) . C32A H32A 0.9500 . C32A C33A 1.389(3) . C33A H33A 0.9500 . C33A C34A 1.393(3) . C34A C35A 1.383(4) . C34A C37A 1.506(3) . C35A H35A 0.9500 . C35A C36A 1.380(4) . C36A H36A 0.9500 . C37A O38A 1.236(3) . C37A O39A 1.260(3) . C41A C42A 1.394(4) . C41A C46A 1.379(4) . C42A H42A 0.9500 . C42A C43A 1.386(4) . C43A H43A 0.9500 . C43A C44A 1.398(5) . C44A C45A 1.385(4) . C44A C47A 1.488(4) . C45A H45A 0.9500 . C45A C46A 1.392(4) . C46A H46A 0.9500 . C47A O48A 1.262(3) . C47A O49A 1.271(4) . O48A Mn2 2.479(2) 1_654 O49A Mn1 2.2257(18) 1_654 O49A Mn2 2.1887(18) 1_654 C1B H1BA 0.9900 . C1B H1BB 0.9900 . C1B N11B 1.532(9) 4_575 C1B N11B 1.532(9) . N11B N12B 1.374(11) . N11B C15B 1.358(12) . N12B C13B 1.318(13) . C13B C14B 1.437(13) . C13B C16B 1.469(13) . C14B C15B 1.362(11) . C14B C21B 1.481(9) . C15B C17B 1.466(16) . C16B H16D 0.9800 . C16B H16E 0.9800 . C16B H16F 0.9800 . C17B H17D 0.9800 . C17B H17E 0.9800 . C17B H17F 0.9800 . C21B C22B 1.316(9) . C21B C26B 1.375(15) . C22B H22B 0.9500 . C22B C23B 1.408(10) . C23B H23B 0.9500 . C23B C24B 1.208(19) . C24B C25B 1.363(16) . C24B C27B 1.641(17) . C25B H25B 0.9500 . C25B C26B 1.337(19) . C26B H26D 0.9500 . C27B O28B 1.242(3) . C27B O29B 1.254(3) . C27B C24C 1.340(17) . N11C N12C 1.360(11) . N11C C15C 1.368(12) . N11C C1C 1.421(10) . N12C C13C 1.294(13) . C13C C14C 1.463(14) . C13C C16C 1.489(15) . C14C C15C 1.351(14) . C14C C21C 1.490(10) . C15C C17C 1.471(16) . C16C H16G 0.9800 . C16C H16H 0.9800 . C16C H16I 0.9800 . C17C H17G 0.9800 . C17C H17H 0.9800 . C17C H17I 0.9800 . C21C C22C 1.364(13) . C21C C26C 1.366(15) . C22C H22C 0.9500 . C22C C23C 1.413(11) . C23C H23C 0.9500 . C23C C24C 1.637(16) . C24C C25C 1.368(14) . C25C H25C 0.9500 . C25C C26C 1.48(2) . C26C H26E 0.9500 . C1C N11C 1.421(10) 4_575 C1C H1CA 0.9900 . C1C H1CB 0.9900 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 Mn2 N12A C13A C14A -165.62(19) 1_554 . Mn2 N12A C13A C16A 13.4(4) 1_554 . Mn2 N22A C23A C24A 160.80(18) 1_554 . Mn2 N22A C23A C27A -18.0(4) 1_554 . C1A N11A N12A Mn2 -11.6(3) . 1_554 C1A N11A N12A C13A -179.2(2) . . C1A N11A C15A C14A 179.6(3) . . C1A N11A C15A C17A -3.6(5) . . C1A N21A N22A Mn2 12.8(3) . 1_554 C1A N21A N22A C23A 174.5(2) . . C1A N21A C25A C24A -173.8(3) . . C1A N21A C25A C26A 5.4(4) . . N11A C1A N21A N22A -71.0(3) . . N11A C1A N21A C25A 101.9(3) . . N11A N12A C13A C14A -0.2(3) . . N11A N12A C13A C16A 178.9(3) . . N12A N11A C15A C14A 1.3(3) . . N12A N11A C15A C17A 178.1(3) . . N12A C13A C14A C15A 1.0(4) . . N12A C13A C14A C31A 176.9(3) . . C13A C14A C15A N11A -1.3(3) . . C13A C14A C15A C17A -177.7(3) . . C13A C14A C31A C32A 48.9(5) . . C13A C14A C31A C36A -130.7(4) . . C14A C31A C32A C33A -179.0(3) . . C14A C31A C36A C35A -179.4(3) . . C15A N11A N12A Mn2 166.90(19) . 1_554 C15A N11A N12A C13A -0.7(3) . . C15A C14A C31A C32A -136.0(3) . . C15A C14A C31A C36A 44.5(5) . . C16A C13A C14A C15A -178.0(3) . . C16A C13A C14A C31A -2.0(5) . . N21A C1A N11A N12A 69.8(3) . . N21A C1A N11A C15A -108.4(3) . . N21A N22A C23A C24A 0.2(3) . . N21A N22A C23A C27A -178.6(3) . . N22A N21A C25A C24A -0.6(3) . . N22A N21A C25A C26A 178.7(3) . . N22A C23A C24A C25A -0.5(3) . . N22A C23A C24A C41A -179.4(3) . . C23A C24A C25A N21A 0.6(3) . . C23A C24A C25A C26A -178.5(3) . . C23A C24A C41A C42A -125.6(4) . . C23A C24A C41A C46A 53.2(4) . . C24A C41A C42A C43A 176.1(3) . . C24A C41A C46A C45A -175.6(3) . . C25A N21A N22A Mn2 -161.50(17) . 1_554 C25A N21A N22A C23A 0.3(3) . . C25A C24A C41A C42A 55.8(4) . . C25A C24A C41A C46A -125.3(3) . . C27A C23A C24A C25A 178.2(3) . . C27A C23A C24A C41A -0.7(5) . . C31A C14A C15A N11A -177.3(3) . . C31A C14A C15A C17A 6.3(5) . . C31A C32A C33A C34A -1.4(5) . . C32A C31A C36A C35A 1.1(5) . . C32A C33A C34A C35A 0.5(5) . . C32A C33A C34A C37A -179.1(3) . . C33A C34A C35A C36A 1.1(5) . . C33A C34A C37A O38A -21.7(4) . . C33A C34A C37A O39A 157.5(3) . . C34A C35A C36A C31A -1.9(6) . . C34A C37A O38A Mn1 176.0(2) . . C34A C37A O39A Mn2 -166.82(18) . . C35A C34A C37A O38A 158.6(3) . . C35A C34A C37A O39A -22.1(4) . . C36A C31A C32A C33A 0.6(5) . . C37A C34A C35A C36A -179.3(3) . . O38A C37A O39A Mn2 12.3(5) . . O39A C37A O38A Mn1 -3.2(5) . . C41A C24A C25A N21A 179.4(3) . . C41A C24A C25A C26A 0.3(5) . . C41A C42A C43A C44A -1.0(6) . . C42A C41A C46A C45A 3.3(5) . . C42A C43A C44A C45A 4.3(5) . . C42A C43A C44A C47A -176.2(3) . . C43A C44A C45A C46A -3.9(5) . . C43A C44A C47A O48A -9.4(4) . . C43A C44A C47A O49A 171.8(3) . . C44A C45A C46A C41A 0.1(4) . . C44A C47A O48A Mn2 -171.6(2) . 1_654 C44A C47A O49A Mn1 -65.3(3) . 1_654 C44A C47A O49A Mn2 170.6(2) . 1_654 C45A C44A C47A O48A 170.1(3) . . C45A C44A C47A O49A -8.7(4) . . C46A C41A C42A C43A -2.8(5) . . C47A C44A C45A C46A 176.6(3) . . O48A C47A O49A Mn1 115.9(3) . 1_654 O48A C47A O49A Mn2 -8.2(3) . 1_654 O49A C47A O48A Mn2 7.2(2) . 1_654 C1B N11B N12B C13B -178.6(9) . . C1B N11B C15B C14B 174.1(8) . . C1B N11B C15B C17B 3(2) . . N11B C1B N11B N12B 53.4(11) 4_575 . N11B C1B N11B C15B -127.6(10) 4_575 . N11B N12B C13B C14B 3.0(13) . . N11B N12B C13B C16B -178.6(11) . . N12B N11B C15B C14B -6.8(15) . . N12B N11B C15B C17B -177.9(18) . . N12B C13B C14B C15B -7.2(16) . . N12B C13B C14B C21B 177.2(9) . . C13B C14B C15B N11B 7.9(15) . . C13B C14B C15B C17B 179.2(19) . . C13B C14B C21B C22B -77.1(12) . . C13B C14B C21B C26B 103.1(16) . . C14B C21B C22B C23B 179.6(9) . . C14B C21B C26B C25B 177.0(19) . . C15B N11B N12B C13B 2.3(13) . . C15B C14B C21B C22B 108.5(13) . . C15B C14B C21B C26B -71.4(17) . . C16B C13B C14B C15B 174.7(15) . . C16B C13B C14B C21B -1(2) . . C21B C14B C15B N11B -176.7(7) . . C21B C14B C15B C17B -5(2) . . C21B C22B C23B C24B 10(2) . . C22B C21B C26B C25B -3(3) . . C22B C23B C24B C25B -15(3) . . C22B C23B C24B C27B -166.7(13) . . C23B C24B C25B C26B 12(5) . . C23B C24B C27B O28B 144.0(15) . . C23B C24B C27B O29B -36(2) . . C24B C25B C26B C21B -2(4) . . C24B C27B O28B Mn2 175.5(10) . . C24B C27B O29B Mn1 -157.9(10) . . C25B C24B C27B O28B -9(3) . . C25B C24B C27B O29B 171(2) . . C26B C21B C22B C23B -0.5(18) . . C27B C24B C25B C26B 165(3) . . C27B C24C C25C C26C -176(2) . . O28B C27B O29B Mn1 22.4(5) . . O28B C27B C24C C23C -161.2(9) . . O28B C27B C24C C25C 6(3) . . O29B C27B O28B Mn2 -4.9(4) . . O29B C27B C24C C23C 17.1(19) . . O29B C27B C24C C25C -176(2) . . N11C N12C C13C C14C 1.3(10) . . N11C N12C C13C C16C -176.3(14) . . N12C N11C C15C C14C -4.0(13) . . N12C N11C C15C C17C -176.8(13) . . N12C N11C C1C N11C -66.8(9) . 4_575 N12C C13C C14C C15C -3.7(13) . . N12C C13C C14C C21C 179.8(9) . . C13C C14C C15C N11C 4.5(14) . . C13C C14C C15C C17C 176.1(17) . . C13C C14C C21C C22C 63.4(14) . . C13C C14C C21C C26C -115.0(15) . . C14C C21C C22C C23C -172.7(11) . . C14C C21C C26C C25C 176(2) . . C15C N11C N12C C13C 1.6(11) . . C15C N11C C1C N11C 112.1(13) . 4_575 C15C C14C C21C C22C -112.3(16) . . C15C C14C C21C C26C 69.3(17) . . C16C C13C C14C C15C 173.9(14) . . C16C C13C C14C C21C -2.6(18) . . C21C C14C C15C N11C -179.0(9) . . C21C C14C C15C C17C -7(2) . . C21C C22C C23C C24C -10.5(19) . . C22C C21C C26C C25C -3(3) . . C22C C23C C24C C27B -178.7(11) . . C22C C23C C24C C25C 12(2) . . C23C C24C C25C C26C -10(3) . . C24C C27B O28B Mn2 173.4(10) . . C24C C27B O29B Mn1 -155.6(12) . . C24C C25C C26C C21C 6(4) . . C26C C21C C22C C23C 6(2) . . C1C N11C N12C C13C -179.2(8) . . C1C N11C C15C C14C 177.0(9) . . C1C N11C C15C C17C 4(2) . . loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.496 0.088 0.466 1935 546 ' ' 2 0.373 0.250 0.323 7 2 ' ' 3 0.627 0.750 0.677 6 2 ' '