#------------------------------------------------------------------------------ #$Date: 2020-02-05 05:10:02 +0200 (Wed, 05 Feb 2020) $ #$Revision: 247882 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/72/1557250.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_1557250 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_sum 'C97.5 H111 Mn3 N12 O19.5' _chemical_formula_weight 1927.80 _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 _audit_creation_method SHELXL-2014/6 _audit_update_record ; 2020-01-15 deposited with the CCDC. 2020-02-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 92.10(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 12.307(3) _cell_length_b 31.637(6) _cell_length_c 13.006(3) _cell_measurement_reflns_used 92993 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 31.717 _cell_measurement_theta_min 1.567 _cell_volume 5061(2) _computing_cell_refinement 'XDS (Kabsch, 1993)' _computing_data_collection 'BluIce (McPhillips, 2002)' _computing_data_reduction 'XDS (Kabsch, 1993)' _computing_structure_refinement 'SHELXL-2014/6 (Sheldrick, 2014)' _computing_structure_solution 'SHELXS-2014 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.974 _diffrn_measured_fraction_theta_max 0.819 _diffrn_measurement_device_type 'ADSC Quantum 210r' _diffrn_measurement_method 'Phi Scan' _diffrn_radiation_monochromator 'Silicon Double Crystal' _diffrn_radiation_source 'MX1 Beamline Australian Synchrotron' _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.7108 _diffrn_reflns_av_R_equivalents 0.0939 _diffrn_reflns_av_unetI/netI 0.0599 _diffrn_reflns_Laue_measured_fraction_full 0.974 _diffrn_reflns_Laue_measured_fraction_max 0.819 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 43 _diffrn_reflns_limit_k_min -43 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 92993 _diffrn_reflns_point_group_measured_fraction_full 0.974 _diffrn_reflns_point_group_measured_fraction_max 0.819 _diffrn_reflns_theta_full 27.000 _diffrn_reflns_theta_max 31.717 _diffrn_reflns_theta_min 1.567 _exptl_absorpt_coefficient_mu 0.439 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'XDS (Kabsch, 1993)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.265 _exptl_crystal_description plate _exptl_crystal_F_000 2022 _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.10 _platon_squeeze_details ; The structure contains solvent accessible voids that contain acetone. To account for the removed electron density, 7.5 acetone molecules (32e) per asymmetric unit were added to the formula. ; _refine_diff_density_max 0.984 _refine_diff_density_min -1.133 _refine_diff_density_rms 0.091 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 577 _refine_ls_number_reflns 14274 _refine_ls_number_restraints 152 _refine_ls_restrained_S_all 1.040 _refine_ls_R_factor_all 0.1086 _refine_ls_R_factor_gt 0.0726 _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^)+(0.1364P)^2^+0.0709P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2023 _refine_ls_wR_factor_ref 0.2198 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9235 _reflns_number_total 14274 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0fd00012d2.cif _cod_data_source_block MnMOF-1(acetone) _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was changed to 'multi-scan' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas ; _cod_original_cell_volume 5060.6(18) _cod_original_sg_symbol_H-M 'P 21/m' _cod_original_formula_sum 'C97.50 H111 Mn3 N12 O19.50' _cod_database_code 1557250 _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. ; _shelxl_version_number 2014/6 _shelx_res_file ; REM Old TITL test_a.res in P2(1)/m REM SHELXT solution in P2(1)/m REM R1 0.219, Rweak 0.018, Alpha 0.066, Orientation as input REM Formula found by SHELXT: C81 N26 O17 Mn3 REM test_a.res in P2(1)/m REM R1 = 0.1232 for 8988 Fo > 4sig(Fo) and 0.1729 for all 14274 data REM 601 parameters refined using 0 restraints REM Highest difference peak 1.507, deepest hole -1.513, 1-sigma level 0.210 REM test_a.res in P2(1)/m REM R1 = 0.1312 for 8988 Fo > 4sig(Fo) and 0.1808 for all 14274 data REM 578 parameters refined using 0 restraints REM Highest difference peak 3.810, deepest hole -1.624, 1-sigma level 0.227 REM test_a.res in P2(1)/m REM R1 = 0.1319 for 8988 Fo > 4sig(Fo) and 0.1813 for all 14274 data REM 578 parameters refined using 0 restraints REM Highest difference peak 3.810, deepest hole -1.538, 1-sigma level 0.226 REM test_a.res in P2(1)/m REM R1 = 0.1343 for 8988 Fo > 4sig(Fo) and 0.1812 for all 14274 data REM 577 parameters refined using 152 restraints REM Highest difference peak 3.728, deepest hole -1.258, 1-sigma level 0.237 REM test_a.res in P2(1)/m REM R1 = 0.0727 for 9235 Fo > 4sig(Fo) and 0.1086 for all 14274 data REM 577 parameters refined using 152 restraints REM Highest difference peak 0.984, deepest hole -1.134, 1-sigma level 0.091 TITL test_a.res in P2(1)/m CELL 0.71073 12.3070 31.6370 13.0060 90.000 92.101 90.000 ZERR 2.0000 0.0025 0.0063 0.0026 0.000 0.030 0.000 LATT 1 SYMM -X, 0.5+Y, -Z SFAC C H N O MN UNIT 195 222 24 39 6 MERG 2 FMAP 2 GRID PLAN 20 TEMP -173 BOND $H CONF FLAT C14B C21B C22B C23B C24B C25B C26B C27B FLAT C14C C21C C22C C23C C24C C25C C26C C27C EXYZ C1B C1C EADP C1B C1C EADP C24B C24C EADP C25B C25C FLAT N11C N12C C13C C14C C15C C16C C17C DFIX 1.5 0.02 C14B C21B DFIX 1.5 0.02 C14C C21C DFIX 1.35 0.02 C24B C25B DFIX 1.35 0.02 C21B C26B DFIX 1.35 0.02 C25B C26B DFIX 1.35 0.02 C24C C25C DFIX 1.35 0.02 C21C C26C SIMU N11B N12B C13B C14B C15B C16B C17B SIMU N11C N12C C13C C14C C15C C16C C17C L.S. 20 ACTA 54 WGHT 0.136400 0.070900 FVAR 4.09715 0.49386 MN1 5 0.000000 0.500000 1.000000 10.50000 0.03003 0.05194 = 0.01433 -0.00667 -0.00421 0.00775 MN2 5 0.206059 0.426891 1.086257 11.00000 0.02701 0.04459 = 0.01515 -0.00122 -0.00132 0.00328 C1A 1 0.278845 0.340482 0.214001 11.00000 0.03437 0.04641 = 0.02276 -0.00154 0.00486 0.00237 AFIX 23 H1A1 2 0.220759 0.335999 0.160429 11.00000 -1.20000 H1A2 2 0.295769 0.312878 0.246666 11.00000 -1.20000 AFIX 0 N11A 3 0.241216 0.369622 0.290539 11.00000 0.03858 0.04905 = 0.01689 0.00172 0.00267 0.01014 N12A 3 0.194027 0.406587 0.257508 11.00000 0.04137 0.04543 = 0.01874 0.00005 0.00006 0.00788 C13A 1 0.169840 0.427665 0.342324 11.00000 0.04225 0.05498 = 0.01716 -0.00190 0.00262 0.01042 C14A 1 0.200782 0.403956 0.430704 11.00000 0.04419 0.05970 = 0.01479 0.00119 0.00082 0.01389 C15A 1 0.246932 0.367313 0.394891 11.00000 0.04019 0.06119 = 0.01865 0.00253 0.00207 0.01595 C16A 1 0.116802 0.469676 0.335635 11.00000 0.07639 0.06123 = 0.02062 -0.00274 0.00525 0.02745 AFIX 137 H16A 2 0.097158 0.476048 0.263594 11.00000 -1.50000 H16B 2 0.167097 0.491283 0.362938 11.00000 -1.50000 H16C 2 0.051075 0.469479 0.375951 11.00000 -1.50000 AFIX 0 C17A 1 0.292411 0.329564 0.450927 11.00000 0.09132 0.07446 = 0.02161 0.00960 0.00836 0.03600 AFIX 137 H17A 2 0.267441 0.303731 0.415835 11.00000 -1.50000 H17B 2 0.267546 0.329548 0.521652 11.00000 -1.50000 H17C 2 0.372020 0.330699 0.451980 11.00000 -1.50000 AFIX 0 N21A 3 0.375603 0.356981 0.166748 11.00000 0.03109 0.04153 = 0.02170 0.00275 0.00291 0.00386 N22A 3 0.361340 0.391017 0.103387 11.00000 0.02992 0.04827 = 0.03161 0.00875 0.00202 0.00527 C23A 1 0.461088 0.403823 0.081386 11.00000 0.02751 0.05890 = 0.05298 0.01388 0.01036 0.00758 C24A 1 0.539950 0.377518 0.131361 11.00000 0.02655 0.04709 = 0.05103 0.00575 0.00412 0.00527 C25A 1 0.482377 0.348163 0.185748 11.00000 0.03107 0.04483 = 0.02938 -0.00204 -0.00010 0.00553 C26A 1 0.521116 0.313277 0.255500 11.00000 0.04337 0.05282 = 0.04263 0.00848 -0.00058 0.01338 AFIX 137 H26A 2 0.598917 0.316885 0.271911 11.00000 -1.50000 H26B 2 0.508956 0.286016 0.221195 11.00000 -1.50000 H26C 2 0.480859 0.314070 0.319102 11.00000 -1.50000 AFIX 0 C27A 1 0.476440 0.440571 0.012087 11.00000 0.03445 0.07172 = 0.09302 0.04284 0.01626 0.00582 AFIX 137 H27A 2 0.424040 0.438905 -0.046351 11.00000 -1.50000 H27B 2 0.550498 0.440179 -0.013137 11.00000 -1.50000 H27C 2 0.464899 0.466842 0.050089 11.00000 -1.50000 AFIX 0 C31A 1 0.190541 0.415859 0.540135 11.00000 0.04549 0.06789 = 0.01555 -0.00112 0.00162 0.01751 C32A 1 0.095292 0.432932 0.575426 11.00000 0.04334 0.07980 = 0.01900 0.00089 0.00007 0.02429 AFIX 43 H32A 2 0.035065 0.437257 0.528828 11.00000 -1.20000 AFIX 0 C33A 1 0.086900 0.443812 0.678387 11.00000 0.04510 0.06978 = 0.02104 -0.00102 0.00383 0.02056 AFIX 43 H33A 2 0.021950 0.456460 0.700964 11.00000 -1.20000 AFIX 0 C34A 1 0.171921 0.436424 0.748060 11.00000 0.04497 0.05220 = 0.01687 -0.00273 0.00418 0.01075 C35A 1 0.267560 0.419388 0.713622 11.00000 0.04013 0.07428 = 0.02109 -0.00364 -0.00164 0.01367 AFIX 43 H35A 2 0.326741 0.414132 0.760841 11.00000 -1.20000 AFIX 0 C36A 1 0.276985 0.410016 0.610514 11.00000 0.04264 0.08176 = 0.01979 -0.00625 0.00280 0.01957 AFIX 43 H36A 2 0.343946 0.399359 0.587266 11.00000 -1.20000 AFIX 0 C37A 1 0.158521 0.446715 0.859507 11.00000 0.03913 0.05130 = 0.01880 -0.00317 0.00419 0.00569 O38A 4 0.086913 0.473298 0.879262 11.00000 0.05837 0.06494 = 0.02054 -0.00271 0.00773 0.02075 O39A 4 0.219614 0.427801 0.924877 11.00000 0.04207 0.06808 = 0.01453 -0.00336 -0.00128 0.00780 C41A 1 0.658664 0.382590 0.127396 11.00000 0.02738 0.05548 = 0.06828 0.00330 0.00399 0.00294 C42A 1 0.727361 0.348644 0.102162 11.00000 0.03458 0.04777 = 0.09526 -0.01099 0.00202 0.00371 AFIX 43 H42A 2 0.697593 0.321224 0.091423 11.00000 -1.20000 AFIX 0 C43A 1 0.836688 0.355067 0.093098 11.00000 0.03166 0.05193 = 0.09929 -0.00945 0.00073 0.00286 AFIX 43 H43A 2 0.882132 0.331823 0.077595 11.00000 -1.20000 AFIX 0 C44A 1 0.882270 0.394965 0.106174 11.00000 0.03034 0.05472 = 0.06258 -0.00636 0.00284 -0.00146 C45A 1 0.816449 0.428139 0.137210 11.00000 0.02822 0.05359 = 0.06579 -0.00321 0.00939 -0.00076 AFIX 43 H45A 2 0.847524 0.455047 0.151983 11.00000 -1.20000 AFIX 0 C46A 1 0.705862 0.421924 0.146535 11.00000 0.03409 0.05206 = 0.07041 -0.00109 0.01204 0.00395 AFIX 43 H46A 2 0.661483 0.444885 0.166319 11.00000 -1.20000 AFIX 0 C47A 1 0.999190 0.403243 0.089409 11.00000 0.02644 0.06291 = 0.03346 -0.00728 0.00179 0.00349 O48A 4 1.063776 0.373201 0.074925 11.00000 0.02820 0.06311 = 0.04790 -0.01055 -0.00259 0.00258 O49A 4 1.032525 0.441463 0.091498 11.00000 0.03019 0.05689 = 0.02402 -0.00011 -0.00141 -0.00033 PART 1 C1B 1 0.586425 0.750000 1.413912 20.50000 0.08201 0.04404 = 0.07013 0.00000 -0.04172 0.00000 AFIX 23 H1B1 2 0.663456 0.749999 1.438679 20.50000 -1.20000 H1B2 2 0.537705 0.750000 1.472815 20.50000 -1.20000 AFIX 0 SAME N11A > C17A N11B 3 0.562070 0.717161 1.341938 21.00000 0.06257 0.03783 = 0.07024 -0.00906 -0.03250 0.00026 N12B 3 0.620464 0.715032 1.254053 21.00000 0.05459 0.04601 = 0.07672 -0.01228 -0.02219 0.00258 C13B 1 0.574586 0.682787 1.201447 21.00000 0.07071 0.05112 = 0.06975 0.00218 -0.03225 0.00171 C14B 1 0.491564 0.663173 1.260356 21.00000 0.05614 0.03823 = 0.04382 -0.00083 -0.01917 -0.00104 C15B 1 0.482663 0.686743 1.348749 21.00000 0.07128 0.04893 = 0.02839 -0.00491 -0.02371 0.00515 C16B 1 0.619674 0.668560 1.104172 21.00000 0.07905 0.04835 = 0.08653 -0.00565 0.00115 -0.00697 AFIX 137 H16D 2 0.641617 0.638868 1.110441 21.00000 -1.50000 H16E 2 0.683092 0.685863 1.088771 21.00000 -1.50000 H16F 2 0.564359 0.671468 1.048480 21.00000 -1.50000 AFIX 0 C17B 1 0.400137 0.682352 1.431386 21.00000 0.15941 0.04266 = 0.04994 -0.01702 -0.04256 -0.01455 AFIX 137 H17D 2 0.437951 0.680055 1.498787 21.00000 -1.50000 H17E 2 0.356283 0.656920 1.418435 21.00000 -1.50000 H17F 2 0.352687 0.707236 1.430498 21.00000 -1.50000 AFIX 0 C21B 1 0.424588 0.626143 1.226654 21.00000 0.04131 0.04451 = 0.03219 -0.00299 -0.00896 -0.00240 C22B 1 0.348146 0.631091 1.146069 21.00000 0.06842 0.03737 = 0.06251 0.00233 -0.03453 -0.00048 AFIX 43 H22B 2 0.340731 0.657720 1.112788 21.00000 -1.20000 AFIX 0 C23B 1 0.282650 0.597619 1.113751 21.00000 0.05317 0.04288 = 0.05171 0.00184 -0.02798 0.00021 AFIX 43 H23B 2 0.228743 0.602022 1.060675 21.00000 -1.20000 AFIX 0 C24B 1 0.294397 0.557920 1.157417 21.00000 0.04437 0.04653 = 0.01745 0.00338 -0.00699 -0.00440 C25B 1 0.371732 0.556228 1.237686 21.00000 0.04241 0.03877 = 0.03516 -0.00262 -0.00858 -0.00107 AFIX 43 H25B 2 0.380471 0.529667 1.271042 21.00000 -1.20000 AFIX 0 C26B 1 0.436019 0.587851 1.273994 21.00000 0.02719 0.04649 = 0.03405 0.00617 -0.01588 -0.00779 AFIX 43 H1 2 0.486786 0.583634 1.329843 21.00000 -1.20000 PART 0 AFIX 0 C27B 1 0.226158 0.520720 1.121996 11.00000 0.04381 0.05173 = 0.02312 -0.00126 -0.00918 0.00053 O28B 4 0.270350 0.485188 1.131296 11.00000 0.03625 0.04841 = 0.03178 -0.00197 -0.00444 -0.00177 O29B 4 0.137784 0.528051 1.074180 11.00000 0.04890 0.05890 = 0.04785 -0.00420 -0.02700 0.00211 PART 2 SAME N11A > C17A N11C 3 0.506268 0.714940 1.405658 -21.00000 0.06819 0.04661 = 0.05723 0.00840 -0.02615 -0.00975 N12C 3 0.423121 0.714033 1.473951 -21.00000 0.10776 0.04805 = 0.05744 -0.00357 -0.02965 -0.00406 C13C 1 0.358290 0.681577 1.444124 -21.00000 0.13864 0.08098 = 0.05394 -0.01063 0.00195 0.00159 C14C 1 0.403838 0.661086 1.358418 -21.00000 0.07464 0.04729 = 0.04937 -0.00762 -0.02124 -0.00042 C15C 1 0.495633 0.683034 1.334744 -21.00000 0.05032 0.03739 = 0.05658 -0.00482 -0.01630 -0.00664 C16C 1 0.261300 0.670450 1.499259 -21.00000 0.12115 0.07787 = 0.09134 -0.02853 0.03365 -0.01956 AFIX 137 H16G 2 0.196438 0.676508 1.455797 -21.00000 -1.50000 H16H 2 0.259064 0.687081 1.562716 -21.00000 -1.50000 H16I 2 0.263205 0.640281 1.516325 -21.00000 -1.50000 AFIX 0 C17C 1 0.575946 0.677809 1.250261 -21.00000 0.06378 0.03216 = 0.11395 0.00867 -0.03681 0.00021 AFIX 137 H17G 2 0.547328 0.657404 1.199451 -21.00000 -1.50000 H17H 2 0.645355 0.667521 1.279936 -21.00000 -1.50000 H17I 2 0.587152 0.705118 1.216701 -21.00000 -1.50000 AFIX 0 C21C 1 0.357053 0.624588 1.301242 -21.00000 0.05824 0.05282 = 0.04130 0.00138 -0.01821 -0.01318 C22C 1 0.249273 0.626496 1.255401 -21.00000 0.07596 0.04721 = 0.10941 -0.01722 -0.05067 0.01157 AFIX 43 H22C 2 0.205688 0.650833 1.265376 -21.00000 -1.20000 AFIX 0 C23C 1 0.208867 0.593735 1.197712 -21.00000 0.05092 0.06043 = 0.08101 -0.00695 -0.03090 0.00893 AFIX 43 H23C 2 0.139293 0.596182 1.164129 -21.00000 -1.20000 AFIX 0 C24C 1 0.270160 0.555789 1.187314 -21.00000 0.04437 0.04653 = 0.01745 0.00338 -0.00699 -0.00440 C25C 1 0.370525 0.550233 1.236821 -21.00000 0.04241 0.03877 = 0.03516 -0.00262 -0.00858 -0.00107 AFIX 43 H25C 2 0.409898 0.524455 1.234037 -21.00000 -1.20000 AFIX 0 C26C 1 0.409934 0.585968 1.291937 -21.00000 0.02984 0.06143 = 0.03975 0.00481 -0.00312 -0.01054 AFIX 43 H2 2 0.479263 0.583343 1.325910 -21.00000 -1.20000 AFIX 0 C1C 1 0.586425 0.750000 1.413912 -20.50000 0.08201 0.04404 = 0.07013 0.00000 -0.04172 0.00000 AFIX 23 H1C1 2 0.627738 0.750000 1.480674 -20.50000 -1.20000 H1C2 2 0.637233 0.750001 1.356634 -20.50000 -1.20000 AFIX 0 HKLF 4 REM test_a.res in P2(1)/m REM R1 = 0.0726 for 9235 Fo > 4sig(Fo) and 0.1086 for all 14274 data REM 577 parameters refined using 152 restraints END WGHT 0.1366 0.0283 REM Highest difference peak 0.984, deepest hole -1.133, 1-sigma level 0.091 Q1 1 0.2373 0.6486 1.6099 11.00000 0.05 0.98 Q2 1 0.7150 0.7061 1.0444 11.00000 0.05 0.92 Q3 1 0.1441 0.6167 1.3376 11.00000 0.05 0.78 Q4 1 0.3180 0.2500 0.3197 10.50000 0.05 0.52 Q5 1 0.2657 0.4275 1.0390 11.00000 0.05 0.46 Q6 1 0.0574 0.5002 0.9556 11.00000 0.05 0.46 Q7 1 0.2993 0.6299 1.2006 11.00000 0.05 0.35 Q8 1 0.1264 0.4797 0.4007 11.00000 0.05 0.33 Q9 1 0.2001 0.6923 1.5831 11.00000 0.05 0.33 Q10 1 0.1720 0.5072 0.2861 11.00000 0.05 0.32 Q11 1 0.1650 0.4229 0.9995 11.00000 0.05 0.31 Q12 1 0.1675 0.6964 1.5546 11.00000 0.05 0.30 Q13 1 0.2688 0.4191 0.2219 11.00000 0.05 0.30 Q14 1 0.3581 0.4302 0.7810 11.00000 0.05 0.30 Q15 1 0.1715 0.5391 1.2824 11.00000 0.05 0.30 Q16 1 0.2990 0.4333 0.8746 11.00000 0.05 0.29 Q17 1 0.2607 0.4470 1.0066 11.00000 0.05 0.29 Q18 1 0.1431 0.4280 1.1348 11.00000 0.05 0.29 Q19 1 0.0042 0.4451 0.7081 11.00000 0.05 0.28 Q20 1 0.3136 0.4356 0.9756 11.00000 0.05 0.28 ; _shelx_res_checksum 49939 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 0.03222(15) Uani 1 2 d S . P . . Mn2 Mn 0.20606(3) 0.42689(2) 1.08626(3) 0.02897(12) Uani 1 1 d . . . . . C1A C 0.2788(2) 0.34048(9) 0.21400(19) 0.0344(6) Uani 1 1 d . . . . . H1A1 H 0.2208 0.3360 0.1604 0.041 Uiso 1 1 calc R U . . . H1A2 H 0.2958 0.3129 0.2467 0.041 Uiso 1 1 calc R U . . . N11A N 0.24122(19) 0.36962(8) 0.29054(15) 0.0348(5) Uani 1 1 d D . . . . N12A N 0.19403(19) 0.40659(7) 0.25751(15) 0.0352(5) Uani 1 1 d D . . . . C13A C 0.1698(2) 0.42767(9) 0.34232(18) 0.0381(6) Uani 1 1 d D . . . . C14A C 0.2008(2) 0.40396(10) 0.43070(18) 0.0396(6) Uani 1 1 d D . . . . C15A C 0.2469(2) 0.36731(10) 0.39489(18) 0.0400(6) Uani 1 1 d D . . . . C16A C 0.1168(3) 0.46968(11) 0.3356(2) 0.0527(9) Uani 1 1 d D . . . . H16A H 0.0972 0.4760 0.2636 0.079 Uiso 1 1 calc R U . . . H16B H 0.1671 0.4913 0.3629 0.079 Uiso 1 1 calc R U . . . H16C H 0.0511 0.4695 0.3760 0.079 Uiso 1 1 calc R U . . . C17A C 0.2924(3) 0.32956(13) 0.4509(2) 0.0623(10) Uani 1 1 d D . . . . H17A H 0.2674 0.3037 0.4158 0.093 Uiso 1 1 calc R U . . . H17B H 0.2675 0.3295 0.5217 0.093 Uiso 1 1 calc R U . . . H17C H 0.3720 0.3307 0.4520 0.093 Uiso 1 1 calc R U . . . N21A N 0.37560(17) 0.35698(7) 0.16675(15) 0.0314(4) Uani 1 1 d . . . . . N22A N 0.36134(18) 0.39102(8) 0.10339(17) 0.0366(5) Uani 1 1 d . . . . . C23A C 0.4611(2) 0.40382(11) 0.0814(3) 0.0462(7) Uani 1 1 d . . . . . C24A C 0.5400(2) 0.37752(10) 0.1314(2) 0.0415(6) Uani 1 1 d . . . . . C25A C 0.4824(2) 0.34816(9) 0.1857(2) 0.0351(6) Uani 1 1 d . . . . . C26A C 0.5211(3) 0.31328(10) 0.2555(2) 0.0463(7) Uani 1 1 d . . . . . H26A H 0.5989 0.3169 0.2719 0.069 Uiso 1 1 calc R U . . . H26B H 0.5090 0.2860 0.2212 0.069 Uiso 1 1 calc R U . . . H26C H 0.4809 0.3141 0.3191 0.069 Uiso 1 1 calc R U . . . C27A C 0.4764(3) 0.44057(13) 0.0121(4) 0.0661(11) Uani 1 1 d . . . . . H27A H 0.4240 0.4389 -0.0464 0.099 Uiso 1 1 calc R U . . . H27B H 0.5505 0.4402 -0.0131 0.099 Uiso 1 1 calc R U . . . H27C H 0.4649 0.4668 0.0501 0.099 Uiso 1 1 calc R U . . . C31A C 0.1905(3) 0.41586(11) 0.54013(19) 0.0430(7) Uani 1 1 d . . . . . C32A C 0.0953(3) 0.43293(11) 0.5754(2) 0.0474(8) Uani 1 1 d . . . . . H32A H 0.0351 0.4373 0.5288 0.057 Uiso 1 1 calc R U . . . C33A C 0.0869(3) 0.44381(11) 0.6784(2) 0.0452(7) Uani 1 1 d . . . . . H33A H 0.0220 0.4565 0.7010 0.054 Uiso 1 1 calc R U . . . C34A C 0.1719(2) 0.43642(10) 0.74806(18) 0.0379(6) Uani 1 1 d . . . . . C35A C 0.2676(3) 0.41939(11) 0.7136(2) 0.0452(7) Uani 1 1 d . . . . . H35A H 0.3267 0.4141 0.7608 0.054 Uiso 1 1 calc R U . . . C36A C 0.2770(3) 0.41002(12) 0.6105(2) 0.0480(8) Uani 1 1 d . . . . . H36A H 0.3439 0.3994 0.5873 0.058 Uiso 1 1 calc R U . . . C37A C 0.1585(2) 0.44671(9) 0.85951(18) 0.0363(6) Uani 1 1 d . . . . . O38A O 0.08691(19) 0.47330(7) 0.87926(14) 0.0478(5) Uani 1 1 d . . . . . O39A O 0.21961(17) 0.42780(7) 0.92488(13) 0.0416(5) Uani 1 1 d . . . . . C41A C 0.6587(2) 0.38259(11) 0.1274(3) 0.0503(8) Uani 1 1 d . . . . . C42A C 0.7274(3) 0.34864(11) 0.1022(3) 0.0592(9) Uani 1 1 d . . . . . H42A H 0.6976 0.3212 0.0914 0.071 Uiso 1 1 calc R U . . . C43A C 0.8367(3) 0.35507(11) 0.0931(3) 0.0610(10) Uani 1 1 d . . . . . H43A H 0.8821 0.3318 0.0776 0.073 Uiso 1 1 calc R U . . . C44A C 0.8823(2) 0.39497(11) 0.1062(3) 0.0492(8) Uani 1 1 d . . . . . C45A C 0.8164(2) 0.42814(11) 0.1372(3) 0.0490(8) Uani 1 1 d . . . . . H45A H 0.8475 0.4550 0.1520 0.059 Uiso 1 1 calc R U . . . C46A C 0.7059(3) 0.42192(11) 0.1465(3) 0.0519(8) Uani 1 1 d . . . . . H46A H 0.6615 0.4449 0.1663 0.062 Uiso 1 1 calc R U . . . C47A C 0.9992(2) 0.40324(11) 0.0894(2) 0.0409(6) Uani 1 1 d . . . . . O48A O 1.06378(16) 0.37320(7) 0.07492(17) 0.0465(5) Uani 1 1 d . . . . . O49A O 1.03253(15) 0.44146(7) 0.09150(13) 0.0371(4) Uani 1 1 d . . . . . C1B C 0.5864(5) 0.7500 1.4139(5) 0.0665(16) Uani 0.494(3) 2 d S T P A 1 H1B1 H 0.6635 0.7500 1.4387 0.080 Uiso 0.494(3) 2 calc R U P A 1 H1B2 H 0.5377 0.7500 1.4728 0.080 Uiso 0.494(3) 2 calc R U P A 1 N11B N 0.5621(5) 0.71716(17) 1.3419(5) 0.0577(17) Uani 0.494(3) 1 d D U P A 1 N12B N 0.6205(5) 0.71503(18) 1.2541(5) 0.0597(17) Uani 0.494(3) 1 d D U P A 1 C13B C 0.5746(9) 0.6828(3) 1.2014(7) 0.065(3) Uani 0.494(3) 1 d D U P A 1 C14B C 0.4916(5) 0.66317(19) 1.2604(5) 0.0466(16) Uani 0.494(3) 1 d D U P A 1 C15B C 0.4827(16) 0.6867(6) 1.3487(12) 0.050(4) Uani 0.494(3) 1 d D U P A 1 C16B C 0.6197(7) 0.6686(2) 1.1042(7) 0.071(2) Uani 0.494(3) 1 d D U P A 1 H16D H 0.6416 0.6389 1.1104 0.107 Uiso 0.494(3) 1 calc R U P A 1 H16E H 0.6831 0.6859 1.0888 0.107 Uiso 0.494(3) 1 calc R U P A 1 H16F H 0.5644 0.6715 1.0485 0.107 Uiso 0.494(3) 1 calc R U P A 1 C17B C 0.4001(13) 0.6824(4) 1.4314(9) 0.085(5) Uani 0.494(3) 1 d D U P A 1 H17D H 0.4380 0.6801 1.4988 0.128 Uiso 0.494(3) 1 calc R U P A 1 H17E H 0.3563 0.6569 1.4184 0.128 Uiso 0.494(3) 1 calc R U P A 1 H17F H 0.3527 0.7072 1.4305 0.128 Uiso 0.494(3) 1 calc R U P A 1 C21B C 0.4246(4) 0.62614(18) 1.2267(4) 0.0396(13) Uani 0.494(3) 1 d D . P A 1 C22B C 0.3481(6) 0.6311(2) 1.1461(6) 0.057(2) Uani 0.494(3) 1 d . . P A 1 H22B H 0.3407 0.6577 1.1128 0.068 Uiso 0.494(3) 1 calc R U P A 1 C23B C 0.2826(6) 0.5976(2) 1.1138(5) 0.0500(17) Uani 0.494(3) 1 d . . P A 1 H23B H 0.2287 0.6020 1.0607 0.060 Uiso 0.494(3) 1 calc R U P A 1 C24B C 0.2944(9) 0.5579(4) 1.1574(6) 0.0363(13) Uani 0.494(3) 1 d D . P A 1 C25B C 0.3717(18) 0.5562(9) 1.238(2) 0.039(2) Uani 0.494(3) 1 d D . P A 1 H25B H 0.3805 0.5297 1.2710 0.047 Uiso 0.494(3) 1 calc R U P A 1 C26B C 0.4360(11) 0.5879(4) 1.2740(12) 0.036(2) Uani 0.494(3) 1 d D . P A 1 H1 H 0.4868 0.5836 1.3298 0.044 Uiso 0.494(3) 1 calc R U P A 1 C27B C 0.2262(2) 0.52072(10) 1.1220(2) 0.0398(6) Uani 1 1 d . . . . . O28B O 0.27035(16) 0.48519(7) 1.13130(15) 0.0390(4) Uani 1 1 d . . . . . O29B O 0.13778(19) 0.52805(8) 1.07418(17) 0.0526(6) Uani 1 1 d . . . . . N11C N 0.5063(6) 0.71494(18) 1.4057(5) 0.0580(17) Uani 0.506(3) 1 d D U P A 2 N12C N 0.4231(6) 0.71403(19) 1.4740(5) 0.072(2) Uani 0.506(3) 1 d D U P A 2 C13C C 0.3583(12) 0.6816(5) 1.4441(12) 0.091(5) Uani 0.506(3) 1 d D U P A 2 C14C C 0.4038(6) 0.6611(2) 1.3584(5) 0.0577(19) Uani 0.506(3) 1 d D U P A 2 C15C C 0.4956(15) 0.6830(6) 1.3347(14) 0.049(3) Uani 0.506(3) 1 d D U P A 2 C16C C 0.2613(9) 0.6704(3) 1.4993(8) 0.096(3) Uani 0.506(3) 1 d D U P A 2 H16G H 0.1964 0.6765 1.4558 0.144 Uiso 0.506(3) 1 calc R U P A 2 H16H H 0.2591 0.6871 1.5627 0.144 Uiso 0.506(3) 1 calc R U P A 2 H16I H 0.2632 0.6403 1.5163 0.144 Uiso 0.506(3) 1 calc R U P A 2 C17C C 0.5759(9) 0.6778(3) 1.2503(9) 0.071(3) Uani 0.506(3) 1 d D U P A 2 H17G H 0.5473 0.6574 1.1995 0.106 Uiso 0.506(3) 1 calc R U P A 2 H17H H 0.6454 0.6675 1.2799 0.106 Uiso 0.506(3) 1 calc R U P A 2 H17I H 0.5872 0.7051 1.2167 0.106 Uiso 0.506(3) 1 calc R U P A 2 C21C C 0.3571(6) 0.6246(2) 1.3012(4) 0.0513(17) Uani 0.506(3) 1 d D . P A 2 C22C C 0.2493(7) 0.6265(2) 1.2554(8) 0.079(3) Uani 0.506(3) 1 d . . P A 2 H22C H 0.2057 0.6508 1.2654 0.095 Uiso 0.506(3) 1 calc R U P A 2 C23C C 0.2089(6) 0.5937(2) 1.1977(7) 0.065(2) Uani 0.506(3) 1 d . . P A 2 H23C H 0.1393 0.5962 1.1641 0.078 Uiso 0.506(3) 1 calc R U P A 2 C24C C 0.2702(9) 0.5558(4) 1.1873(6) 0.0363(13) Uani 0.506(3) 1 d D . P A 2 C25C C 0.3705(17) 0.5502(9) 1.2368(19) 0.039(2) Uani 0.506(3) 1 d D . P A 2 H25C H 0.4099 0.5245 1.2340 0.047 Uiso 0.506(3) 1 calc R U P A 2 C26C C 0.4099(13) 0.5860(5) 1.2919(15) 0.044(3) Uani 0.506(3) 1 d D . P A 2 H2 H 0.4793 0.5833 1.3259 0.053 Uiso 0.506(3) 1 calc R U P A 2 C1C C 0.5864(5) 0.7500 1.4139(5) 0.0665(16) Uani 0.506(3) 2 d S T P A 2 H1C1 H 0.6277 0.7500 1.4807 0.080 Uiso 0.506(3) 2 calc R U P A 2 H1C2 H 0.6372 0.7500 1.3566 0.080 Uiso 0.506(3) 2 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 Mn1 0.0300(3) 0.0519(3) 0.0143(2) -0.0067(2) -0.00421(18) 0.0078(2) Mn2 0.0270(2) 0.0446(2) 0.01515(17) -0.00122(14) -0.00132(13) 0.00328(16) C1A 0.0344(14) 0.0464(15) 0.0228(11) -0.0015(10) 0.0049(9) 0.0024(11) N11A 0.0386(13) 0.0491(13) 0.0169(9) 0.0017(8) 0.0027(8) 0.0101(10) N12A 0.0414(13) 0.0454(13) 0.0187(9) 0.0000(9) 0.0001(8) 0.0079(10) C13A 0.0422(16) 0.0550(17) 0.0172(10) -0.0019(10) 0.0026(10) 0.0104(13) C14A 0.0442(16) 0.0597(18) 0.0148(10) 0.0012(10) 0.0008(10) 0.0139(13) C15A 0.0402(16) 0.0612(18) 0.0186(11) 0.0025(11) 0.0021(10) 0.0160(13) C16A 0.076(2) 0.061(2) 0.0206(12) -0.0027(12) 0.0052(13) 0.0275(17) C17A 0.091(3) 0.074(2) 0.0216(13) 0.0096(14) 0.0084(14) 0.036(2) N21A 0.0311(12) 0.0415(12) 0.0217(9) 0.0028(8) 0.0029(8) 0.0039(9) N22A 0.0299(12) 0.0483(13) 0.0316(11) 0.0088(9) 0.0020(9) 0.0053(10) C23A 0.0275(15) 0.0589(19) 0.0530(17) 0.0139(15) 0.0104(12) 0.0076(13) C24A 0.0266(14) 0.0471(16) 0.0510(16) 0.0058(13) 0.0041(12) 0.0053(11) C25A 0.0311(14) 0.0448(15) 0.0294(12) -0.0020(11) -0.0001(10) 0.0055(11) C26A 0.0434(18) 0.0528(18) 0.0426(16) 0.0085(13) -0.0006(13) 0.0134(13) C27A 0.0345(18) 0.072(2) 0.093(3) 0.043(2) 0.0163(18) 0.0058(16) C31A 0.0455(17) 0.0679(19) 0.0156(10) -0.0011(11) 0.0016(10) 0.0175(14) C32A 0.0433(17) 0.080(2) 0.0190(11) 0.0009(12) 0.0001(10) 0.0243(15) C33A 0.0451(17) 0.070(2) 0.0210(12) -0.0010(12) 0.0038(11) 0.0206(15) C34A 0.0450(17) 0.0522(16) 0.0169(10) -0.0027(10) 0.0042(10) 0.0108(12) C35A 0.0401(17) 0.074(2) 0.0211(12) -0.0036(12) -0.0016(10) 0.0137(14) C36A 0.0426(17) 0.082(2) 0.0198(12) -0.0062(13) 0.0028(11) 0.0196(15) C37A 0.0391(16) 0.0513(16) 0.0188(10) -0.0032(10) 0.0042(9) 0.0057(12) O38A 0.0584(14) 0.0649(14) 0.0205(8) -0.0027(8) 0.0077(8) 0.0208(11) O39A 0.0421(12) 0.0681(14) 0.0145(8) -0.0034(8) -0.0013(7) 0.0078(9) C41A 0.0274(16) 0.0555(19) 0.068(2) 0.0033(16) 0.0040(14) 0.0029(13) C42A 0.0346(18) 0.0478(18) 0.095(3) -0.0110(18) 0.0020(17) 0.0037(13) C43A 0.0317(18) 0.0519(19) 0.099(3) -0.0094(19) 0.0007(17) 0.0029(14) C44A 0.0303(16) 0.0547(19) 0.063(2) -0.0064(15) 0.0028(14) -0.0015(13) C45A 0.0282(16) 0.0536(18) 0.066(2) -0.0032(15) 0.0094(14) -0.0008(13) C46A 0.0341(17) 0.0521(18) 0.070(2) -0.0011(16) 0.0120(15) 0.0039(13) C47A 0.0264(14) 0.0629(19) 0.0335(13) -0.0073(12) 0.0018(10) 0.0035(12) O48A 0.0282(11) 0.0631(13) 0.0479(12) -0.0106(10) -0.0026(8) 0.0026(9) O49A 0.0302(10) 0.0569(12) 0.0240(8) -0.0001(8) -0.0014(7) -0.0003(8) C1B 0.082(4) 0.044(3) 0.070(3) 0.000 -0.042(3) 0.000 N11B 0.063(4) 0.038(3) 0.070(4) -0.009(3) -0.033(3) 0.000(3) N12B 0.055(4) 0.046(3) 0.077(4) -0.012(3) -0.022(3) 0.003(3) C13B 0.071(6) 0.051(5) 0.070(6) 0.002(5) -0.032(5) 0.002(4) C14B 0.056(4) 0.038(3) 0.044(3) -0.001(3) -0.019(3) -0.001(3) C15B 0.071(9) 0.049(7) 0.028(4) -0.005(4) -0.024(4) 0.005(6) C16B 0.079(6) 0.048(4) 0.087(6) -0.006(4) 0.001(5) -0.007(4) C17B 0.159(13) 0.043(5) 0.050(7) -0.017(4) -0.043(7) -0.015(7) C21B 0.041(3) 0.045(3) 0.032(3) -0.003(2) -0.009(2) -0.002(2) C22B 0.068(5) 0.037(3) 0.063(4) 0.002(3) -0.035(4) 0.000(3) C23B 0.053(4) 0.043(3) 0.052(4) 0.002(3) -0.028(3) 0.000(3) C24B 0.044(4) 0.047(2) 0.017(4) 0.003(3) -0.007(2) -0.004(3) C25B 0.0424(18) 0.039(6) 0.0352(14) -0.003(3) -0.0086(12) -0.001(2) C26B 0.027(7) 0.046(4) 0.034(6) 0.006(3) -0.016(4) -0.008(4) C27B 0.0438(17) 0.0517(17) 0.0231(11) -0.0013(11) -0.0092(10) 0.0005(13) O28B 0.0362(11) 0.0484(11) 0.0318(9) -0.0020(8) -0.0044(8) -0.0018(9) O29B 0.0489(14) 0.0589(14) 0.0478(12) -0.0042(10) -0.0270(10) 0.0021(10) N11C 0.068(4) 0.047(3) 0.057(4) 0.008(3) -0.026(3) -0.010(3) N12C 0.108(6) 0.048(3) 0.057(4) -0.004(3) -0.030(4) -0.004(3) C13C 0.139(12) 0.081(8) 0.054(6) -0.011(6) 0.002(7) 0.002(8) C14C 0.075(5) 0.047(4) 0.049(4) -0.008(3) -0.021(3) 0.000(3) C15C 0.050(6) 0.037(6) 0.057(8) -0.005(5) -0.016(5) -0.007(4) C16C 0.121(9) 0.078(6) 0.091(7) -0.029(5) 0.034(6) -0.020(6) C17C 0.064(6) 0.032(4) 0.114(9) 0.009(5) -0.037(7) 0.000(3) C21C 0.058(4) 0.053(4) 0.041(3) 0.001(3) -0.018(3) -0.013(3) C22C 0.076(6) 0.047(4) 0.109(7) -0.017(4) -0.051(5) 0.012(4) C23C 0.051(5) 0.060(4) 0.081(5) -0.007(4) -0.031(4) 0.009(3) C24C 0.044(4) 0.047(2) 0.017(4) 0.003(3) -0.007(2) -0.004(3) C25C 0.0424(18) 0.039(6) 0.0352(14) -0.003(3) -0.0086(12) -0.001(2) C26C 0.030(6) 0.061(5) 0.040(6) 0.005(4) -0.003(4) -0.011(4) C1C 0.082(4) 0.044(3) 0.070(3) 0.000 -0.042(3) 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 O29B 95.03(10) . . O38A Mn1 O29B 84.97(10) 3_567 . O38A Mn1 O29B 84.97(10) . 3_567 O38A Mn1 O29B 95.03(10) 3_567 3_567 O29B Mn1 O29B 180.0 . 3_567 O38A Mn1 O49A 88.78(8) . 1_456 O38A Mn1 O49A 91.22(8) 3_567 1_456 O29B Mn1 O49A 88.84(8) . 1_456 O29B Mn1 O49A 91.15(8) 3_567 1_456 O38A Mn1 O49A 91.22(8) . 3_666 O38A Mn1 O49A 88.78(8) 3_567 3_666 O29B Mn1 O49A 91.16(8) . 3_666 O29B Mn1 O49A 88.85(8) 3_567 3_666 O49A Mn1 O49A 180.0 1_456 3_666 O28B Mn2 O39A 102.97(8) . . O28B Mn2 O49A 99.55(8) . 1_456 O39A Mn2 O49A 98.10(8) . 1_456 O28B Mn2 N22A 96.16(9) . 1_556 O39A Mn2 N22A 90.44(8) . 1_556 O49A Mn2 N22A 159.92(9) 1_456 1_556 O28B Mn2 N12A 90.69(8) . 1_556 O39A Mn2 N12A 164.75(9) . 1_556 O49A Mn2 N12A 86.10(8) 1_456 1_556 N22A Mn2 N12A 81.26(8) 1_556 1_556 O28B Mn2 O48A 153.88(8) . 1_456 O39A Mn2 O48A 91.84(8) . 1_456 O49A Mn2 O48A 56.60(8) 1_456 1_456 N22A Mn2 O48A 105.22(9) 1_556 1_456 N12A Mn2 O48A 78.17(8) 1_556 1_456 N11A C1A N21A 110.5(2) . . N11A C1A H1A1 109.6 . . N21A C1A H1A1 109.6 . . N11A C1A H1A2 109.6 . . N21A C1A H1A2 109.6 . . H1A1 C1A H1A2 108.1 . . C15A N11A N12A 111.4(2) . . C15A N11A C1A 130.4(2) . . N12A N11A C1A 118.17(19) . . C13A N12A N11A 105.8(2) . . C13A N12A Mn2 132.71(19) . 1_554 N11A N12A Mn2 119.68(15) . 1_554 N12A C13A C14A 110.3(2) . . N12A C13A C16A 120.8(2) . . C14A C13A C16A 129.0(2) . . C15A C14A C13A 105.9(2) . . C15A C14A C31A 126.0(2) . . C13A C14A C31A 128.1(3) . . N11A C15A C14A 106.6(2) . . N11A C15A C17A 122.3(3) . . C14A C15A C17A 131.1(2) . . C13A C16A H16A 109.5 . . C13A C16A H16B 109.5 . . H16A C16A H16B 109.5 . . C13A C16A H16C 109.5 . . H16A C16A H16C 109.5 . . H16B C16A H16C 109.5 . . C15A C17A H17A 109.5 . . C15A C17A H17B 109.5 . . H17A C17A H17B 109.5 . . C15A C17A H17C 109.5 . . H17A C17A H17C 109.5 . . H17B C17A H17C 109.5 . . C25A N21A N22A 112.0(2) . . C25A N21A C1A 130.6(2) . . N22A N21A C1A 116.7(2) . . C23A N22A N21A 105.7(2) . . C23A N22A Mn2 128.1(2) . 1_554 N21A N22A Mn2 123.64(16) . 1_554 N22A C23A C24A 110.1(3) . . N22A C23A C27A 120.4(3) . . C24A C23A C27A 129.5(3) . . C25A C24A C23A 105.9(2) . . C25A C24A C41A 128.3(3) . . C23A C24A C41A 125.7(3) . . N21A C25A C24A 106.3(2) . . N21A C25A C26A 123.2(3) . . C24A C25A C26A 130.5(3) . . C25A C26A H26A 109.5 . . C25A C26A H26B 109.5 . . H26A C26A H26B 109.5 . . C25A C26A H26C 109.5 . . H26A C26A H26C 109.5 . . H26B C26A H26C 109.5 . . C23A C27A H27A 109.5 . . C23A C27A H27B 109.5 . . H27A C27A H27B 109.5 . . C23A C27A H27C 109.5 . . H27A C27A H27C 109.5 . . H27B C27A H27C 109.5 . . C32A C31A C36A 118.1(2) . . C32A C31A C14A 121.4(2) . . C36A C31A C14A 120.6(2) . . C31A C32A C33A 120.6(3) . . C31A C32A H32A 119.7 . . C33A C32A H32A 119.7 . . C34A C33A C32A 120.6(3) . . C34A C33A H33A 119.7 . . C32A C33A H33A 119.7 . . C33A C34A C35A 119.2(2) . . C33A C34A C37A 119.4(2) . . C35A C34A C37A 121.5(2) . . C36A C35A C34A 120.0(3) . . C36A C35A H35A 120.0 . . C34A C35A H35A 120.0 . . C35A C36A C31A 121.4(3) . . C35A C36A H36A 119.3 . . C31A C36A H36A 119.3 . . O38A C37A O39A 125.8(2) . . O38A C37A C34A 116.6(2) . . O39A C37A C34A 117.6(2) . . C37A O38A Mn1 143.34(18) . . C37A O39A Mn2 127.44(17) . . C46A C41A C42A 118.1(3) . . C46A C41A C24A 119.9(3) . . C42A C41A C24A 121.9(3) . . C43A C42A C41A 120.3(3) . . C43A C42A H42A 119.8 . . C41A C42A H42A 119.8 . . C42A C43A C44A 121.2(3) . . C42A C43A H43A 119.4 . . C44A C43A H43A 119.4 . . C43A C44A C45A 118.9(3) . . C43A C44A C47A 122.1(3) . . C45A C44A C47A 119.1(3) . . C46A C45A C44A 120.1(3) . . C46A C45A H45A 119.9 . . C44A C45A H45A 119.9 . . C45A C46A C41A 121.1(3) . . C45A C46A H46A 119.5 . . C41A C46A H46A 119.5 . . O48A C47A O49A 121.0(3) . . O48A C47A C44A 120.6(3) . . O49A C47A C44A 118.4(3) . . C47A O48A Mn2 85.47(18) . 1_654 C47A O49A Mn2 96.49(17) . 1_654 C47A O49A Mn1 136.38(18) . 1_654 Mn2 O49A Mn1 108.34(8) 1_654 1_654 N11B C1B N11B 93.8(6) . 4_575 N11B C1B H1B1 113.0 . . N11B C1B H1B1 113.0 4_575 . N11B C1B H1B2 113.0 . . N11B C1B H1B2 113.0 4_575 . H1B1 C1B H1B2 110.4 . . N12B N11B C15B 114.4(7) . . N12B N11B C1B 118.6(6) . . C15B N11B C1B 126.9(9) . . C13B N12B N11B 103.8(7) . . N12B C13B C14B 110.5(8) . . N12B C13B C16B 120.4(9) . . C14B C13B C16B 128.6(8) . . C15B C14B C13B 106.9(7) . . C15B C14B C21B 127.7(7) . . C13B C14B C21B 125.3(6) . . N11B C15B C14B 104.3(10) . . N11B C15B C17B 127.4(11) . . C14B C15B C17B 128.3(10) . . C13B C16B H16D 109.5 . . C13B C16B H16E 109.5 . . H16D C16B H16E 109.5 . . C13B C16B H16F 109.5 . . H16D C16B H16F 109.5 . . H16E C16B H16F 109.5 . . C15B C17B H17D 109.5 . . C15B C17B H17E 109.5 . . H17D C17B H17E 109.5 . . C15B C17B H17F 109.5 . . H17D C17B H17F 109.5 . . H17E C17B H17F 109.5 . . C26B C21B C22B 119.7(9) . . C26B C21B C14B 121.3(9) . . C22B C21B C14B 119.0(5) . . C23B C22B C21B 120.8(6) . . C23B C22B H22B 119.6 . . C21B C22B H22B 119.6 . . C24B C23B C22B 121.2(7) . . C24B C23B H23B 119.4 . . C22B C23B H23B 119.4 . . C23B C24B C25B 113.7(16) . . C23B C24B C27B 122.3(8) . . C25B C24B C27B 124.0(14) . . C26B C25B C24B 128(2) . . C26B C25B H25B 116.1 . . C24B C25B H25B 116.1 . . C25B C26B C21B 116.8(18) . . C25B C26B H1 121.6 . . C21B C26B H1 121.6 . . O28B C27B O29B 125.4(3) . . O28B C27B C24C 117.8(5) . . O29B C27B C24C 115.9(5) . . O28B C27B C24B 115.8(5) . . O29B C27B C24B 118.0(5) . . C27B O28B Mn2 127.48(19) . . C27B O29B Mn1 144.5(2) . . C15C N11C N12C 111.3(7) . . C15C N11C C1C 130.2(8) . . N12C N11C C1C 118.4(6) . . C13C N12C N11C 106.0(7) . . N12C C13C C14C 109.1(9) . . N12C C13C C16C 121.9(11) . . C14C C13C C16C 129.0(11) . . C15C C14C C13C 107.3(8) . . C15C C14C C21C 126.3(7) . . C13C C14C C21C 126.3(8) . . N11C C15C C14C 106.3(10) . . N11C C15C C17C 121.3(9) . . C14C C15C C17C 132.3(9) . . C13C C16C H16G 109.5 . . C13C C16C H16H 109.5 . . H16G C16C H16H 109.5 . . C13C C16C H16I 109.5 . . H16G C16C H16I 109.5 . . H16H C16C H16I 109.5 . . C15C C17C H17G 109.5 . . C15C C17C H17H 109.5 . . H17G C17C H17H 109.5 . . C15C C17C H17I 109.5 . . H17G C17C H17I 109.5 . . H17H C17C H17I 109.5 . . C26C C21C C22C 115.4(10) . . C26C C21C C14C 123.7(10) . . C22C C21C C14C 120.9(6) . . C23C C22C C21C 120.6(7) . . C23C C22C H22C 119.7 . . C21C C22C H22C 119.7 . . C22C C23C C24C 120.6(8) . . C22C C23C H23C 119.7 . . C24C C23C H23C 119.7 . . C25C C24C C23C 121.9(15) . . C25C C24C C27B 118.1(14) . . C23C C24C C27B 119.9(8) . . C24C C25C C26C 115(2) . . C24C C25C H25C 122.6 . . C26C C25C H25C 122.6 . . C21C C26C C25C 126.4(19) . . C21C C26C H2 116.8 . . C25C C26C H2 116.8 . . N11C C1C N11C 96.6(6) 4_575 . N11C C1C H1C1 112.4 4_575 . N11C C1C H1C1 112.4 . . N11C C1C H1C2 112.4 4_575 . N11C C1C H1C2 112.4 . . H1C1 C1C H1C2 110.0 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Mn1 O38A 2.1087(19) . Mn1 O38A 2.1088(19) 3_567 Mn1 O29B 2.115(2) . Mn1 O29B 2.115(2) 3_567 Mn1 O49A 2.230(2) 1_456 Mn1 O49A 2.230(2) 3_666 Mn2 O28B 2.083(2) . Mn2 O39A 2.1118(18) . Mn2 O49A 2.188(2) 1_456 Mn2 N22A 2.227(2) 1_556 Mn2 N12A 2.328(2) 1_556 Mn2 O48A 2.440(2) 1_456 C1A N11A 1.445(3) . C1A N21A 1.457(3) . C1A H1A1 0.9900 . C1A H1A2 0.9900 . N11A C15A 1.358(3) . N11A N12A 1.368(3) . N12A C13A 1.332(3) . N12A Mn2 2.328(2) 1_554 C13A C14A 1.413(3) . C13A C16A 1.482(4) . C14A C15A 1.379(4) . C14A C31A 1.482(3) . C15A C17A 1.497(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 C25A 1.357(3) . N21A N22A 1.363(3) . N22A C23A 1.334(4) . N22A Mn2 2.227(2) 1_554 C23A C24A 1.418(4) . C23A C27A 1.487(4) . C24A C25A 1.379(4) . C24A C41A 1.473(4) . C25A C26A 1.496(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 1.384(4) . C31A C36A 1.390(4) . C32A C33A 1.390(4) . C32A H32A 0.9500 . C33A C34A 1.379(4) . C33A H33A 0.9500 . C34A C35A 1.384(4) . C34A C37A 1.501(3) . C35A C36A 1.382(4) . C35A H35A 0.9500 . C36A H36A 0.9500 . C37A O38A 1.252(3) . C37A O39A 1.265(3) . C41A C46A 1.392(5) . C41A C42A 1.413(5) . C42A C43A 1.370(5) . C42A H42A 0.9500 . C43A C44A 1.389(5) . C43A H43A 0.9500 . C44A C45A 1.394(4) . C44A C47A 1.486(4) . C45A C46A 1.385(4) . C45A H45A 0.9500 . C46A H46A 0.9500 . C47A O48A 1.258(4) . C47A O49A 1.277(4) . O48A Mn2 2.440(2) 1_654 O49A Mn2 2.188(2) 1_654 O49A Mn1 2.230(2) 1_654 C1B N11B 1.423(6) . C1B N11B 1.423(6) 4_575 C1B H1B1 0.9900 . C1B H1B2 0.9900 . N11B N12B 1.374(9) . N11B C15B 1.377(12) . N12B C13B 1.341(10) . C13B C14B 1.440(12) . C13B C16B 1.471(12) . C14B C15B 1.378(13) . C14B C21B 1.489(8) . C15B C17B 1.512(15) . 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 C26B 1.364(12) . C21B C22B 1.391(8) . C22B C23B 1.387(9) . C22B H22B 0.9500 . C23B C24B 1.384(13) . C23B H23B 0.9500 . C24B C25B 1.388(15) . C24B C27B 1.508(12) . C25B C26B 1.350(19) . C25B H25B 0.9500 . C26B H1 0.9500 . C27B O28B 1.253(4) . C27B O29B 1.255(3) . C27B C24C 1.487(12) . N11C C15C 1.370(11) . N11C N12C 1.380(9) . N11C C1C 1.486(7) . N12C C13C 1.349(14) . C13C C14C 1.422(14) . C13C C16C 1.458(13) . C14C C15C 1.371(12) . C14C C21C 1.479(8) . C15C C17C 1.514(15) . 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 C26C 1.392(14) . C21C C22C 1.435(10) . C22C C23C 1.363(10) . C22C H22C 0.9500 . C23C C24C 1.427(14) . C23C H23C 0.9500 . C24C C25C 1.383(15) . C25C C26C 1.41(2) . C25C H25C 0.9500 . C26C H2 0.9500 . C1C N11C 1.486(7) 4_575 C1C H1C1 0.9900 . C1C H1C2 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 N21A C1A N11A C15A -106.4(3) . . N21A C1A N11A N12A 71.7(3) . . C15A N11A N12A C13A 0.0(3) . . C1A N11A N12A C13A -178.4(2) . . C15A N11A N12A Mn2 166.69(19) . 1_554 C1A N11A N12A Mn2 -11.7(3) . 1_554 N11A N12A C13A C14A -0.5(3) . . Mn2 N12A C13A C14A -164.8(2) 1_554 . N11A N12A C13A C16A -179.9(3) . . Mn2 N12A C13A C16A 15.9(5) 1_554 . N12A C13A C14A C15A 0.9(4) . . C16A C13A C14A C15A -179.8(3) . . N12A C13A C14A C31A 178.8(3) . . C16A C13A C14A C31A -1.9(6) . . N12A N11A C15A C14A 0.6(3) . . C1A N11A C15A C14A 178.7(3) . . N12A N11A C15A C17A 178.3(3) . . C1A N11A C15A C17A -3.5(5) . . C13A C14A C15A N11A -0.9(4) . . C31A C14A C15A N11A -178.9(3) . . C13A C14A C15A C17A -178.3(4) . . C31A C14A C15A C17A 3.7(6) . . N11A C1A N21A C25A 99.0(3) . . N11A C1A N21A N22A -70.3(3) . . C25A N21A N22A C23A 0.4(3) . . C1A N21A N22A C23A 171.6(2) . . C25A N21A N22A Mn2 -162.73(18) . 1_554 C1A N21A N22A Mn2 8.5(3) . 1_554 N21A N22A C23A C24A 0.1(3) . . Mn2 N22A C23A C24A 162.2(2) 1_554 . N21A N22A C23A C27A 179.3(3) . . Mn2 N22A C23A C27A -18.6(5) 1_554 . N22A C23A C24A C25A -0.5(4) . . C27A C23A C24A C25A -179.7(4) . . N22A C23A C24A C41A -178.3(3) . . C27A C23A C24A C41A 2.5(6) . . N22A N21A C25A C24A -0.7(3) . . C1A N21A C25A C24A -170.4(3) . . N22A N21A C25A C26A 178.0(3) . . C1A N21A C25A C26A 8.3(4) . . C23A C24A C25A N21A 0.7(3) . . C41A C24A C25A N21A 178.4(3) . . C23A C24A C25A C26A -177.9(3) . . C41A C24A C25A C26A -0.1(6) . . C15A C14A C31A C32A -136.1(4) . . C13A C14A C31A C32A 46.3(5) . . C15A C14A C31A C36A 43.7(5) . . C13A C14A C31A C36A -133.8(4) . . C36A C31A C32A C33A -0.1(5) . . C14A C31A C32A C33A 179.8(3) . . C31A C32A C33A C34A -2.3(6) . . C32A C33A C34A C35A 2.3(5) . . C32A C33A C34A C37A -177.3(3) . . C33A C34A C35A C36A 0.0(5) . . C37A C34A C35A C36A 179.6(3) . . C34A C35A C36A C31A -2.4(6) . . C32A C31A C36A C35A 2.4(6) . . C14A C31A C36A C35A -177.4(3) . . C33A C34A C37A O38A -22.3(4) . . C35A C34A C37A O38A 158.2(3) . . C33A C34A C37A O39A 157.4(3) . . C35A C34A C37A O39A -22.2(5) . . O39A C37A O38A Mn1 -10.6(6) . . C34A C37A O38A Mn1 169.0(3) . . O38A C37A O39A Mn2 10.5(5) . . C34A C37A O39A Mn2 -169.1(2) . . C25A C24A C41A C46A -128.1(4) . . C23A C24A C41A C46A 49.2(5) . . C25A C24A C41A C42A 53.4(5) . . C23A C24A C41A C42A -129.3(4) . . C46A C41A C42A C43A -2.5(6) . . C24A C41A C42A C43A 176.0(4) . . C41A C42A C43A C44A -1.4(7) . . C42A C43A C44A C45A 5.2(6) . . C42A C43A C44A C47A -175.6(4) . . C43A C44A C45A C46A -5.2(6) . . C47A C44A C45A C46A 175.6(3) . . C44A C45A C46A C41A 1.3(6) . . C42A C41A C46A C45A 2.5(6) . . C24A C41A C46A C45A -176.1(3) . . C43A C44A C47A O48A -8.8(5) . . C45A C44A C47A O48A 170.4(3) . . C43A C44A C47A O49A 172.2(3) . . C45A C44A C47A O49A -8.6(5) . . O49A C47A O48A Mn2 6.6(3) . 1_654 C44A C47A O48A Mn2 -172.4(3) . 1_654 O48A C47A O49A Mn2 -7.4(3) . 1_654 C44A C47A O49A Mn2 171.7(2) . 1_654 O48A C47A O49A Mn1 118.0(3) . 1_654 C44A C47A O49A Mn1 -63.0(4) . 1_654 N11B C1B N11B N12B 59.9(8) 4_575 . N11B C1B N11B C15B -118.5(14) 4_575 . C15B N11B N12B C13B 1.7(14) . . C1B N11B N12B C13B -176.8(6) . . N11B N12B C13B C14B -3.6(9) . . N11B N12B C13B C16B -176.0(8) . . N12B C13B C14B C15B 4.3(15) . . C16B C13B C14B C15B 176.0(14) . . N12B C13B C14B C21B -179.3(6) . . C16B C13B C14B C21B -7.6(14) . . N12B N11B C15B C14B 1(2) . . C1B N11B C15B C14B 179.3(8) . . N12B N11B C15B C17B -175.5(17) . . C1B N11B C15B C17B 3(3) . . C13B C14B C15B N11B -3.0(18) . . C21B C14B C15B N11B -179.3(8) . . C13B C14B C15B C17B 173.3(19) . . C21B C14B C15B C17B -3(3) . . C15B C14B C21B C26B -72.5(16) . . C13B C14B C21B C26B 111.8(10) . . C15B C14B C21B C22B 106.7(15) . . C13B C14B C21B C22B -68.9(9) . . C26B C21B C22B C23B 0.5(12) . . C14B C21B C22B C23B -178.7(6) . . C21B C22B C23B C24B -2.8(12) . . C22B C23B C24B C25B 3.3(17) . . C22B C23B C24B C27B -178.5(7) . . C23B C24B C25B C26B -2(3) . . C27B C24B C25B C26B 179.9(19) . . C24B C25B C26B C21B 0(3) . . C22B C21B C26B C25B 1(2) . . C14B C21B C26B C25B -179.9(15) . . C23B C24B C27B O28B 150.1(7) . . C25B C24B C27B O28B -31.9(16) . . C23B C24B C27B O29B -20.7(9) . . C25B C24B C27B O29B 157.4(15) . . O29B C27B O28B Mn2 -7.3(4) . . C24C C27B O28B Mn2 161.1(3) . . C24B C27B O28B Mn2 -177.3(3) . . O28B C27B O29B Mn1 9.6(6) . . C24C C27B O29B Mn1 -159.0(4) . . C24B C27B O29B Mn1 179.5(4) . . C15C N11C N12C C13C -1.2(14) . . C1C N11C N12C C13C 175.0(9) . . N11C N12C C13C C14C 2.1(13) . . N11C N12C C13C C16C 179.4(13) . . N12C C13C C14C C15C -2.3(19) . . C16C C13C C14C C15C -179.3(18) . . N12C C13C C14C C21C -178.7(8) . . C16C C13C C14C C21C 4(2) . . N12C N11C C15C C14C 0(2) . . C1C N11C C15C C14C -175.8(8) . . N12C N11C C15C C17C 178.9(16) . . C1C N11C C15C C17C 3(3) . . C13C C14C C15C N11C 2(2) . . C21C C14C C15C N11C 177.9(9) . . C13C C14C C15C C17C -178(2) . . C21C C14C C15C C17C -1(3) . . C15C C14C C21C C26C 63.9(17) . . C13C C14C C21C C26C -120.3(13) . . C15C C14C C21C C22C -119.3(16) . . C13C C14C C21C C22C 56.4(13) . . C26C C21C C22C C23C -6.8(13) . . C14C C21C C22C C23C 176.1(8) . . C21C C22C C23C C24C 4.1(14) . . C22C C23C C24C C25C 1.7(19) . . C22C C23C C24C C27B -178.5(8) . . O28B C27B C24C C25C 14.3(15) . . O29B C27B C24C C25C -176.2(14) . . O28B C27B C24C C23C -165.5(6) . . O29B C27B C24C C23C 4.0(8) . . C23C C24C C25C C26C -4(3) . . C27B C24C C25C C26C 176.1(14) . . C22C C21C C26C C25C 4(2) . . C14C C21C C26C C25C -178.7(16) . . C24C C25C C26C C21C 1(3) . . C15C N11C C1C N11C 120.1(16) . 4_575 N12C N11C C1C N11C -55.2(7) . 4_575 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 -0.497 0.092 0.465 1884 488 ' '