#------------------------------------------------------------------------------ #$Date: 2021-02-05 01:22:44 +0200 (Fri, 05 Feb 2021) $ #$Revision: 261710 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/72/1557248.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_1557248 loop_ _publ_author_name 'Peralta, Ricardo A.' 'Huxley, Michael T.' 'Young, Rosemary J.' 'Linder-Patton, Oliver M' 'Evans, Jack D.' 'Doonan, Christian J.' 'Sumby, Christopher J.' _publ_section_title ; MOF matrix isolation: cooperative conformational mobility enables reliable single crystal transformations. ; _journal_issue 0 _journal_name_full 'Faraday discussions' _journal_page_first 84 _journal_page_last 99 _journal_paper_doi 10.1039/d0fd00012d _journal_volume 225 _journal_year 2021 _chemical_formula_moiety 'C75 H66 Mn3 N12 O12, 2(C4 H10 O)' _chemical_formula_sum 'C97 H126 Mn3 N12 O18' _chemical_formula_weight 1912.91 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -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 99.40(3) _cell_angle_beta 97.35(3) _cell_angle_gamma 91.57(3) _cell_formula_units_Z 2 _cell_length_a 12.364(3) _cell_length_b 12.947(3) _cell_length_c 30.366(6) _cell_measurement_reflns_used 53314 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 29.162 _cell_measurement_theta_min 0.686 _cell_volume 4750.4(19) _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, 2015)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_temperature 100.15 _diffrn_measured_fraction_theta_full 0.880 _diffrn_measured_fraction_theta_max 0.665 _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 0.7107 _diffrn_reflns_av_R_equivalents 0.0398 _diffrn_reflns_av_unetI/netI 0.0443 _diffrn_reflns_Laue_measured_fraction_full 0.880 _diffrn_reflns_Laue_measured_fraction_max 0.665 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_number 53314 _diffrn_reflns_point_group_measured_fraction_full 0.880 _diffrn_reflns_point_group_measured_fraction_max 0.665 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 29.162 _diffrn_reflns_theta_min 0.686 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.466 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'XDS (Kabsch, 1993)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.337 _exptl_crystal_description plate _exptl_crystal_F_000 2022 _exptl_crystal_size_max 0.7 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.08 _platon_squeeze_details ; ? The structure contains solvent accessible voids that contain diethyl ether. To account for the removed electron density, 4 diethyl ether molecules (42e) per asymmetric unit were added to the formula. Two diethyl ether molecules were located in the difference map and refined giving a total of 6. ; _refine_diff_density_max 1.623 _refine_diff_density_min -1.168 _refine_diff_density_rms 0.210 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 2.437 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1028 _refine_ls_number_reflns 17030 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 2.437 _refine_ls_R_factor_all 0.2500 _refine_ls_R_factor_gt 0.2135 _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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.5779 _refine_ls_wR_factor_ref 0.5982 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10111 _reflns_number_total 17030 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; test_sqd.res created by SHELXL-2014/7 TITL test_a.res in P-1 REM Old TITL test in P-1 REM SHELXT solution in P-1: R1 0.351, Rweak 0.094, Alpha 0.208 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C87 N10 O15 Mn3 REM test_a.res in P-1 REM 1028 parameters refined using 0 restraints REM Highest difference peak 1.653, deepest hole -0.998, 1-sigma level 0.210 REM Highest difference peak 1.591, deepest hole -1.144, 1-sigma level 0.210 REM Highest difference peak 1.617, deepest hole -1.031, 1-sigma level 0.151 CELL 0.71073 12.364 12.947 30.366 99.402 97.348 91.573 ZERR 2 0.0025 0.0026 0.0061 0.03 0.03 0.03 LATT 1 SFAC C H N O Mn UNIT 194 252 24 36 6 L.S. 20 PLAN 20 SIZE 0.7 0.3 0.08 TEMP -173 GRID BOND CONF fmap 2 acta 50 MERG 2 REM REM REM WGHT 0.200000 FVAR 0.36563 MN1 5 0.219145 0.449920 0.580334 11.00000 0.06234 0.05440 = 0.09393 0.02317 0.01948 0.01236 C1A 1 0.317644 1.369695 0.674868 11.00000 0.05833 0.06981 = 0.09015 0.01825 0.01620 -0.00450 AFIX 23 H1AA 2 0.265390 1.425875 0.679205 11.00000 -1.20000 H1AB 2 0.343505 1.351472 0.704731 11.00000 -1.20000 AFIX 0 C1B 1 0.205687 1.229062 -0.174852 11.00000 0.05723 0.07146 = 0.12382 0.04015 0.02024 0.00989 AFIX 23 H1BA 2 0.150650 1.281346 -0.180156 11.00000 -1.20000 H1BB 2 0.213024 1.185527 -0.204213 11.00000 -1.20000 AFIX 0 C1C 1 0.607262 0.130264 0.257025 11.00000 0.08305 0.15569 = 0.09874 0.00389 0.01931 0.03788 AFIX 23 H1CA 2 0.673745 0.162899 0.276549 11.00000 -1.20000 H1CB 2 0.625209 0.059388 0.243013 11.00000 -1.20000 AFIX 0 MN2 5 0.000000 0.500000 0.500000 10.50000 0.06299 0.05573 = 0.09946 0.02047 0.01952 0.01655 MN3 5 0.167007 0.385118 -0.081173 11.00000 0.05910 0.04381 = 0.14695 0.02474 0.02471 0.00840 MN4 5 0.000000 0.500000 0.000000 10.50000 0.05987 0.04746 = 0.14712 0.02986 0.02306 0.01216 N11A 3 0.262265 1.277835 0.645710 11.00000 0.08867 0.05639 = 0.08172 0.02513 0.01219 -0.00680 N11B 3 0.169963 1.164495 -0.145518 11.00000 0.08241 0.08238 = 0.07616 0.02704 0.01350 0.00038 N11C 3 0.524466 0.119293 0.284718 11.00000 0.10427 0.09715 = 0.07676 0.01330 0.01990 0.03919 N12A 3 0.210249 1.288723 0.604526 11.00000 0.06371 0.05652 = 0.08041 0.03067 0.00395 0.00349 N12B 3 0.144913 1.205040 -0.105306 11.00000 0.05437 0.05350 = 0.10477 0.01868 0.01224 0.00038 N12C 3 0.477789 0.022855 0.283278 11.00000 0.11667 0.07580 = 0.12328 0.01643 0.02367 0.04186 C13A 1 0.176923 1.192172 0.583352 11.00000 0.05588 0.05778 = 0.10279 0.03629 0.00748 0.00328 C13B 1 0.127100 1.125644 -0.084071 11.00000 0.08168 0.04177 = 0.11438 0.02053 0.03587 0.00781 C13C 1 0.410805 0.034663 0.315761 11.00000 0.11836 0.07217 = 0.10928 0.00578 0.03122 0.01548 C14A 1 0.210267 1.117217 0.610777 11.00000 0.06212 0.07020 = 0.09579 0.03210 0.01129 0.00786 C14B 1 0.140783 1.028078 -0.111387 11.00000 0.07136 0.07726 = 0.08745 0.01157 0.02569 -0.00050 C14C 1 0.416072 0.143245 0.335848 11.00000 0.09189 0.09012 = 0.08959 0.02075 0.00620 0.02855 C15A 1 0.265994 1.174611 0.650890 11.00000 0.06719 0.07400 = 0.08534 0.02950 0.01087 0.00571 C15B 1 0.170186 1.055160 -0.150686 11.00000 0.07949 0.05663 = 0.10382 0.01600 0.01696 -0.00453 C15C 1 0.487325 0.190889 0.315894 11.00000 0.08572 0.11202 = 0.09870 0.01404 0.02951 0.03811 C16A 1 0.117036 1.177316 0.537250 11.00000 0.09536 0.06596 = 0.09442 0.02952 0.01190 -0.00355 AFIX 137 H16A 2 0.084635 1.243053 0.531776 11.00000 -1.50000 H16B 2 0.059144 1.122306 0.534017 11.00000 -1.50000 H16C 2 0.167618 1.156737 0.515388 11.00000 -1.50000 AFIX 0 C16B 1 0.098112 1.142882 -0.036449 11.00000 0.11971 0.04940 = 0.11630 0.01113 0.03539 0.00761 AFIX 137 H16D 2 0.156499 1.118312 -0.016286 11.00000 -1.50000 H16E 2 0.029524 1.103714 -0.035818 11.00000 -1.50000 H16F 2 0.089586 1.217756 -0.026478 11.00000 -1.50000 AFIX 0 C16C 1 0.340539 -0.052928 0.324713 11.00000 0.18058 0.10846 = 0.17084 0.01194 0.04386 -0.03900 AFIX 137 H16G 2 0.360087 -0.063611 0.355899 11.00000 -1.50000 H16H 2 0.351591 -0.117230 0.304133 11.00000 -1.50000 H16I 2 0.263739 -0.035532 0.319993 11.00000 -1.50000 AFIX 0 C17A 1 0.314627 1.140353 0.692222 11.00000 0.10156 0.07878 = 0.09192 0.03196 0.01119 -0.00085 AFIX 137 H17A 2 0.392629 1.161149 0.698008 11.00000 -1.50000 H17B 2 0.305327 1.063926 0.688838 11.00000 -1.50000 H17C 2 0.278528 1.173018 0.717526 11.00000 -1.50000 AFIX 0 C17B 1 0.194809 0.985591 -0.192256 11.00000 0.14697 0.09778 = 0.12033 -0.01176 0.06056 -0.02779 AFIX 137 H17D 2 0.179471 0.912228 -0.189811 11.00000 -1.50000 H17E 2 0.271968 0.996049 -0.195565 11.00000 -1.50000 H17F 2 0.149114 1.002935 -0.218617 11.00000 -1.50000 AFIX 0 C17C 1 0.523868 0.305022 0.320934 11.00000 0.09706 0.10248 = 0.15444 0.02368 0.05217 0.01574 AFIX 137 H17G 2 0.603823 0.311833 0.325586 11.00000 -1.50000 H17H 2 0.495450 0.345047 0.346885 11.00000 -1.50000 H17I 2 0.496035 0.332214 0.293599 11.00000 -1.50000 AFIX 0 N21A 3 0.409037 1.407562 0.656065 11.00000 0.05649 0.06132 = 0.08573 0.01851 0.02277 0.00402 N21B 3 0.312326 1.284014 -0.155292 11.00000 0.05922 0.07151 = 0.10771 0.03748 0.01763 -0.00230 N21C 3 0.581871 0.188905 0.223181 11.00000 0.09325 0.16542 = 0.09511 0.03939 0.01843 0.03865 N22A 3 0.387493 1.447859 0.616954 11.00000 0.06081 0.05404 = 0.09532 0.02641 0.01805 0.00452 N22B 3 0.309486 1.360523 -0.120907 11.00000 0.08057 0.04233 = 0.16581 0.01388 0.03864 0.01252 N22C 3 0.642153 0.287121 0.230284 11.00000 0.08639 0.11504 = 0.16110 -0.00577 0.01609 0.00688 C23A 1 0.484278 1.461155 0.602969 11.00000 0.06385 0.07963 = 0.08971 0.02113 0.02107 0.00374 C23B 1 0.412351 1.390226 -0.105575 11.00000 0.05065 0.04612 = 0.21306 0.01929 0.03600 0.00133 C23C 1 0.598712 0.337167 0.196653 11.00000 0.09042 0.17185 = 0.14002 0.03954 -0.00063 0.00960 C24A 1 0.567944 1.431450 0.633266 11.00000 0.06612 0.06279 = 0.08445 0.01926 0.01167 0.00952 C24B 1 0.484476 1.331038 -0.130553 11.00000 0.07080 0.06365 = 0.13330 0.02729 0.03934 0.01428 C24C 1 0.510412 0.267864 0.169193 11.00000 0.07969 0.09666 = 0.15597 0.03188 0.03264 0.03118 C25A 1 0.520746 1.397467 0.667581 11.00000 0.06478 0.08186 = 0.07609 0.01299 0.01296 -0.00007 C25B 1 0.415097 1.260177 -0.162593 11.00000 0.06375 0.08325 = 0.08797 0.03255 0.01407 -0.00502 C25C 1 0.509845 0.180623 0.188286 11.00000 0.08152 0.13180 = 0.10224 0.02564 0.02579 0.01863 C26A 1 0.492163 1.506463 0.561720 11.00000 0.05928 0.09398 = 0.13954 0.06307 0.02512 0.01921 AFIX 137 H26A 2 0.459958 1.456190 0.535272 11.00000 -1.50000 H26B 2 0.569066 1.521914 0.559396 11.00000 -1.50000 H26C 2 0.452686 1.571285 0.563181 11.00000 -1.50000 AFIX 0 C26B 1 0.445945 1.474609 -0.063444 11.00000 0.05748 0.12381 = 0.31844 -0.10727 0.03926 0.00083 AFIX 137 H26D 2 0.399642 1.534528 -0.064862 11.00000 -1.50000 H26E 2 0.522488 1.497790 -0.062409 11.00000 -1.50000 H26F 2 0.437023 1.445055 -0.036329 11.00000 -1.50000 AFIX 0 C26C 1 0.641548 0.444730 0.191476 11.00000 0.22158 0.07478 = 0.26306 0.02552 -0.00529 -0.01996 AFIX 137 H26G 2 0.635992 0.494683 0.218963 11.00000 -1.50000 H26H 2 0.598233 0.467626 0.165791 11.00000 -1.50000 H26I 2 0.718116 0.441434 0.186326 11.00000 -1.50000 AFIX 0 C27A 1 0.565697 1.354320 0.707080 11.00000 0.09533 0.11930 = 0.09091 0.03280 0.00880 0.00421 AFIX 137 H27A 2 0.642431 1.378515 0.715750 11.00000 -1.50000 H27B 2 0.560518 1.277589 0.700011 11.00000 -1.50000 H27C 2 0.524360 1.377848 0.732035 11.00000 -1.50000 AFIX 0 C27B 1 0.438244 1.178713 -0.196432 11.00000 0.08222 0.15371 = 0.10736 0.00611 0.03198 0.01521 AFIX 137 H27D 2 0.371894 1.134382 -0.208004 11.00000 -1.50000 H27E 2 0.494915 1.136366 -0.183772 11.00000 -1.50000 H27F 2 0.464011 1.208767 -0.221041 11.00000 -1.50000 AFIX 0 C27C 1 0.432364 0.088233 0.173476 11.00000 0.17619 0.16232 = 0.16086 0.05189 -0.00061 -0.04438 AFIX 137 H27G 2 0.391523 0.093231 0.144099 11.00000 -1.50000 H27H 2 0.381390 0.086376 0.195568 11.00000 -1.50000 H27I 2 0.473010 0.024073 0.170980 11.00000 -1.50000 AFIX 0 C31A 1 0.203590 1.002030 0.598657 11.00000 0.06312 0.04840 = 0.12407 0.03421 0.01541 0.00321 C31B 1 0.138164 0.923939 -0.100375 11.00000 0.06431 0.04691 = 0.14384 0.01621 0.04121 0.00813 C31C 1 0.353877 0.189133 0.371856 11.00000 0.06735 0.07156 = 0.10786 0.01865 0.01831 0.02059 C32A 1 0.104366 0.947519 0.576171 11.00000 0.05797 0.05929 = 0.08988 0.02351 0.01122 0.01555 AFIX 43 H32A 2 0.041573 0.985893 0.569677 11.00000 -1.20000 AFIX 0 C32B 1 0.220846 0.853276 -0.109281 11.00000 0.07621 0.04117 = 0.19112 0.03311 0.05595 0.00515 AFIX 43 H32B 2 0.280182 0.874290 -0.123366 11.00000 -1.20000 AFIX 0 C32C 1 0.262825 0.244825 0.363485 11.00000 0.13632 0.22158 = 0.08979 0.00887 0.03280 0.10620 AFIX 43 H32C 2 0.233600 0.246988 0.333172 11.00000 -1.20000 AFIX 0 C33A 1 0.098899 0.840397 0.563878 11.00000 0.07606 0.05155 = 0.11822 0.03803 0.00530 -0.00054 AFIX 43 H33A 2 0.032786 0.806241 0.548184 11.00000 -1.20000 AFIX 0 C33B 1 0.217197 0.753321 -0.097831 11.00000 0.07609 0.03215 = 0.17541 0.02284 0.04932 0.01110 AFIX 43 H33B 2 0.273149 0.706769 -0.104568 11.00000 -1.20000 AFIX 0 C33C 1 0.211810 0.298573 0.398433 11.00000 0.09369 0.11778 = 0.13637 0.01086 0.03152 0.06497 AFIX 43 H33C 2 0.147509 0.334410 0.391368 11.00000 -1.20000 AFIX 0 C34A 1 0.187255 0.781057 0.573785 11.00000 0.07274 0.06623 = 0.09404 0.02661 0.01699 0.01255 C34B 1 0.134024 0.722391 -0.077113 11.00000 0.07324 0.03305 = 0.16271 0.02990 0.03743 0.00822 C34C 1 0.252206 0.300274 0.441662 11.00000 0.06966 0.07618 = 0.09131 0.03413 0.02018 0.01985 C35A 1 0.285587 0.834153 0.597140 11.00000 0.08196 0.06860 = 0.11520 0.03994 0.01364 0.02514 AFIX 43 H35A 2 0.347930 0.795397 0.603903 11.00000 -1.20000 AFIX 0 C35B 1 0.055178 0.789096 -0.065614 11.00000 0.07081 0.04268 = 0.16367 0.02516 0.04770 -0.00098 AFIX 43 H35B 2 0.000741 0.768056 -0.049024 11.00000 -1.20000 AFIX 0 C35C 1 0.345963 0.248679 0.451401 11.00000 0.07565 0.10866 = 0.09369 0.03093 0.01665 0.04122 AFIX 43 H35C 2 0.376268 0.251369 0.481960 11.00000 -1.20000 AFIX 0 C36A 1 0.290762 0.942079 0.610049 11.00000 0.06542 0.07323 = 0.10455 0.03742 0.00569 -0.00089 AFIX 43 H36A 2 0.355602 0.975804 0.627115 11.00000 -1.20000 AFIX 0 C36B 1 0.053833 0.888876 -0.078135 11.00000 0.06992 0.04431 = 0.13824 0.02007 0.04405 0.01323 AFIX 43 H36B 2 -0.004107 0.933145 -0.071627 11.00000 -1.20000 AFIX 0 C36C 1 0.398304 0.191634 0.416867 11.00000 0.10615 0.09565 = 0.08596 0.02653 0.02499 0.03975 AFIX 43 H36C 2 0.462425 0.155709 0.424126 11.00000 -1.20000 AFIX 0 C37A 1 0.181067 0.665303 0.559517 11.00000 0.07012 0.06153 = 0.10874 0.02649 0.03085 0.01821 C37B 1 0.137045 0.617420 -0.060871 11.00000 0.06936 0.04767 = 0.15437 0.03604 0.03667 0.01190 C37C 1 0.206828 0.363176 0.479181 11.00000 0.08164 0.05439 = 0.09018 0.03294 0.02692 0.01685 O38A 4 0.112071 0.627391 0.525696 11.00000 0.08747 0.05582 = 0.11314 0.02252 0.01667 0.00879 O38B 4 0.187358 0.546820 -0.082300 11.00000 0.08348 0.04408 = 0.19240 0.02431 0.04384 0.00946 O38C 4 0.114682 0.401642 0.468992 11.00000 0.06858 0.07892 = 0.11116 0.02792 0.02084 0.03080 O39A 4 0.243966 0.611377 0.582268 11.00000 0.06470 0.04746 = 0.13541 0.02738 0.01986 0.01375 O39B 4 0.087921 0.609007 -0.028643 11.00000 0.11597 0.05264 = 0.14559 0.03219 0.03272 0.00000 O39C 4 0.258741 0.378167 0.518506 11.00000 0.08288 0.06612 = 0.09764 0.03219 0.02856 0.02752 C41A 1 0.688687 1.435189 0.629096 11.00000 0.06765 0.08567 = 0.08643 0.02147 0.02008 0.00798 C41B 1 0.601217 1.334526 -0.125167 11.00000 0.05168 0.06937 = 0.11542 0.02325 0.01386 0.00042 C41C 1 0.441086 0.292212 0.129439 11.00000 0.07123 0.09580 = 0.14800 0.03396 0.03156 0.02987 C42A 1 0.765274 1.479667 0.662246 11.00000 0.06820 0.09104 = 0.08778 0.01435 0.01628 0.00432 AFIX 43 H42A 2 0.744552 1.507143 0.690749 11.00000 -1.20000 AFIX 0 C42B 1 0.661393 1.333272 -0.083409 11.00000 0.06776 0.08554 = 0.10286 0.01885 0.03010 0.01125 AFIX 43 H42B 2 0.623225 1.324879 -0.058887 11.00000 -1.20000 AFIX 0 C42C 1 0.354206 0.357522 0.137173 11.00000 0.13228 0.18071 = 0.13403 0.06705 0.04039 0.06523 AFIX 43 H42C 2 0.341184 0.380066 0.167327 11.00000 -1.20000 AFIX 0 C43A 1 0.878809 1.487173 0.655972 11.00000 0.07622 0.08638 = 0.09342 0.00452 0.02395 -0.00868 AFIX 43 H43A 2 0.932846 1.518988 0.679773 11.00000 -1.20000 AFIX 0 C43B 1 0.773455 1.343574 -0.075804 11.00000 0.07198 0.07988 = 0.09170 0.01862 0.01620 -0.00457 AFIX 43 H43B 2 0.811307 1.341081 -0.046759 11.00000 -1.20000 AFIX 0 C43C 1 0.288972 0.389306 0.103762 11.00000 0.10519 0.14087 = 0.15236 0.06207 0.04015 0.04408 AFIX 43 H43C 2 0.236970 0.439767 0.111142 11.00000 -1.20000 AFIX 0 C44A 1 0.906064 1.446391 0.614077 11.00000 0.06630 0.09250 = 0.10292 0.03033 0.02903 0.02675 C44B 1 0.831458 1.357823 -0.111388 11.00000 0.05296 0.09009 = 0.15940 0.04776 0.03421 0.02647 C44C 1 0.295014 0.349441 0.056870 11.00000 0.06038 0.06721 = 0.15443 0.02095 0.01998 0.02455 C45A 1 0.826253 1.401096 0.579220 11.00000 0.06558 0.08662 = 0.08123 0.01396 0.02008 0.01190 AFIX 43 H45A 2 0.845698 1.377251 0.550134 11.00000 -1.20000 AFIX 0 C45B 1 0.775784 1.352174 -0.155767 11.00000 0.06680 0.11985 = 0.13621 0.06094 0.03467 0.02035 AFIX 43 H45B 2 0.815330 1.354103 -0.180487 11.00000 -1.20000 AFIX 0 C45C 1 0.377721 0.279268 0.049567 11.00000 0.10576 0.09698 = 0.16174 -0.00621 -0.01239 0.05094 AFIX 43 H45C 2 0.387991 0.249424 0.019760 11.00000 -1.20000 AFIX 0 C46A 1 0.718630 1.390583 0.586691 11.00000 0.07627 0.06659 = 0.10023 0.02614 0.00972 0.00168 AFIX 43 H46A 2 0.665388 1.353940 0.563713 11.00000 -1.20000 AFIX 0 C46B 1 0.663047 1.343828 -0.162191 11.00000 0.08788 0.12656 = 0.11872 0.05170 0.01249 0.00354 AFIX 43 H46B 2 0.624997 1.344162 -0.191397 11.00000 -1.20000 AFIX 0 C46C 1 0.443815 0.253888 0.085718 11.00000 0.08119 0.11598 = 0.13990 0.00282 -0.00441 0.03718 AFIX 43 H46C 2 0.496992 0.204084 0.079163 11.00000 -1.20000 AFIX 0 C47A 1 1.022842 1.459458 0.604863 11.00000 0.06374 0.06416 = 0.08978 0.01877 0.01907 0.01636 C47B 1 0.951984 1.371762 -0.103832 11.00000 0.07237 0.05784 = 0.13413 0.03852 0.02101 -0.00885 C47C 1 0.226229 0.385407 0.018744 11.00000 0.05240 0.03843 = 0.16632 0.01064 0.00026 0.00079 O48A 4 1.095245 1.486094 0.636425 11.00000 0.06681 0.09632 = 0.10266 0.00896 0.01595 0.00910 O48B 4 0.999500 1.384010 -0.062598 11.00000 0.07572 0.05051 = 0.13986 0.03002 0.01724 0.00602 O48C 4 0.141063 0.429505 0.029120 11.00000 0.07727 0.07216 = 0.15058 0.02562 0.01852 0.02411 O49A 4 1.040433 1.437474 0.564124 11.00000 0.05757 0.05965 = 0.10456 0.02386 0.02784 0.01420 O49B 4 1.007316 1.372516 -0.135462 11.00000 0.06457 0.12086 = 0.14636 0.06548 0.03285 0.02415 O49C 4 0.253397 0.364512 -0.020487 11.00000 0.08088 0.05834 = 0.14624 -0.00014 0.01578 0.00885 C60 1 0.583819 0.891164 0.065141 11.00000 0.12438 0.11590 = 0.14946 0.03960 -0.02106 -0.03074 AFIX 137 H60A 2 0.589609 0.962765 0.082089 11.00000 -1.50000 H60B 2 0.648348 0.878424 0.049726 11.00000 -1.50000 H60C 2 0.579212 0.841159 0.085903 11.00000 -1.50000 AFIX 0 C61 1 0.483000 0.877575 0.030935 11.00000 0.13871 0.07071 = 0.18838 0.04006 0.03294 0.02531 AFIX 23 H61A 2 0.496310 0.906741 0.003826 11.00000 -1.20000 H61B 2 0.459689 0.802531 0.021804 11.00000 -1.20000 AFIX 0 O62 4 0.404065 0.932880 0.052796 11.00000 0.08737 0.10155 = 0.18701 0.03462 0.00923 0.03133 C63 1 0.298496 0.928526 0.028419 11.00000 0.12866 0.10201 = 0.21142 0.05014 -0.00380 -0.00213 AFIX 23 H63A 2 0.297190 0.974865 0.005470 11.00000 -1.20000 H63B 2 0.278534 0.856021 0.012734 11.00000 -1.20000 AFIX 0 C64 1 0.223548 0.960603 0.058013 11.00000 0.08090 0.30243 = 0.32838 -0.07775 0.09724 0.01057 AFIX 137 H64A 2 0.150224 0.932716 0.044407 11.00000 -1.50000 H64B 2 0.224422 1.037346 0.064105 11.00000 -1.50000 H64C 2 0.243411 0.934253 0.086291 11.00000 -1.50000 AFIX 0 C65 1 0.545448 0.835913 0.433380 11.00000 0.09207 0.08447 = 0.12222 0.02897 0.03048 0.02353 AFIX 137 H65A 2 0.525641 0.770094 0.412502 11.00000 -1.50000 H65B 2 0.619049 0.832592 0.449315 11.00000 -1.50000 H65C 2 0.543854 0.894301 0.416474 11.00000 -1.50000 AFIX 0 C66 1 0.465152 0.852453 0.466989 11.00000 0.07121 0.09410 = 0.11708 0.01445 0.01115 0.02069 AFIX 23 H66A 2 0.445651 0.785060 0.476090 11.00000 -1.20000 H66B 2 0.497596 0.901713 0.494218 11.00000 -1.20000 AFIX 0 O67 4 0.372688 0.893440 0.446479 11.00000 0.08623 0.10299 = 0.11235 0.03022 0.02979 0.01791 C68 1 0.287534 0.908689 0.473416 11.00000 0.08354 0.10605 = 0.14129 0.00983 0.05098 -0.00229 AFIX 23 H68A 2 0.310740 0.962414 0.500396 11.00000 -1.20000 H68B 2 0.267724 0.842459 0.483418 11.00000 -1.20000 AFIX 0 C69 1 0.194024 0.943350 0.445682 11.00000 0.08461 0.15760 = 0.16919 0.02707 0.01888 0.05605 AFIX 137 H69A 2 0.208201 1.016202 0.442165 11.00000 -1.50000 H69B 2 0.128384 0.938375 0.460356 11.00000 -1.50000 H69C 2 0.182994 0.898639 0.415988 11.00000 -1.50000 AFIX 0 HKLF 4 REM test_a.res in P-1 REM R1 = 0.2135 for 10111 Fo > 4sig(Fo) and 0.2500 for all 17030 data REM 1028 parameters refined using 0 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.623, deepest hole -1.168, 1-sigma level 0.210 Q1 1 0.1324 0.7685 0.4199 11.00000 0.05 1.62 Q2 1 0.0525 1.2005 0.7165 11.00000 0.05 1.55 Q3 1 0.5679 1.6624 0.5830 11.00000 0.05 1.52 Q4 1 0.1603 1.3617 -0.2531 11.00000 0.05 1.52 Q5 1 0.3532 0.7151 0.5022 11.00000 0.05 1.51 Q6 1 0.1834 0.8295 0.0821 11.00000 0.05 1.48 Q7 1 0.0188 -0.1465 0.3173 11.00000 0.05 1.39 Q8 1 0.3525 0.7166 0.0024 11.00000 0.05 1.29 Q9 1 0.1989 0.4439 0.5419 11.00000 0.05 1.19 Q10 1 0.1012 0.9450 0.4106 11.00000 0.05 1.17 Q11 1 0.5148 1.5998 -0.0779 11.00000 0.05 1.14 Q12 1 0.0803 1.3193 -0.2716 11.00000 0.05 1.12 Q13 1 0.8733 1.0839 -0.1912 11.00000 0.05 1.12 Q14 1 0.0598 1.3058 -0.2799 11.00000 0.05 1.11 Q15 1 0.1457 0.2241 0.1976 11.00000 0.05 1.07 Q16 1 0.0122 1.0179 -0.3098 11.00000 0.05 1.05 Q17 1 0.9045 0.2290 0.3149 11.00000 0.05 1.03 Q18 1 1.0773 1.7208 0.7265 11.00000 0.05 0.98 Q19 1 0.0375 1.3989 -0.2234 11.00000 0.05 0.93 Q20 1 0.9813 0.3795 0.1983 11.00000 0.05 0.91 REM The information below was added by Olex2. REM REM R1 = 0.2135 for 10111 Fo > 4sig(Fo) and 0.2500 for all 53314 data REM n/a parameters refined using n/a restraints REM Highest difference peak 1.62, deepest hole -1.17 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.2500 REM R1_gt = 0.2135 REM wR_ref = 0.5982 REM GOOF = 2.437 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 53314 REM Reflections_gt = 10111 REM Parameters = n/a REM Hole = -1.17 REM Peak = 1.62 REM Flack = n/a ; _cod_data_source_file d0fd00012d2.cif _cod_data_source_block MnMOF-1(DEE) _cod_depositor_comments 'Adding full bibliography for 1557244--1557251.cif.' _cod_original_cell_volume 4750.4(17) _cod_database_code 1557248 _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 0.964 _shelx_estimated_absorpt_t_min 0.736 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Secondary CH2 refined with riding coordinates: C1A(H1AA,H1AB), C1B(H1BA,H1BB), C1C(H1CA,H1CB), C61(H61A,H61B), C63(H63A, H63B), C66(H66A,H66B), C68(H68A,H68B) 2.b Aromatic/amide H refined with riding coordinates: C32A(H32A), C32B(H32B), C32C(H32C), C33A(H33A), C33B(H33B), C33C(H33C), C35A(H35A), C35B(H35B), C35C(H35C), C36A(H36A), C36B(H36B), C36C(H36C), C42A(H42A), C42B(H42B), C42C(H42C), C43A(H43A), C43B(H43B), C43C(H43C), C45A(H45A), C45B(H45B), C45C(H45C), C46A(H46A), C46B(H46B), C46C(H46C) 2.c Idealised Me refined as rotating group: C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C16C(H16G,H16H,H16I), C17A(H17A, H17B,H17C), C17B(H17D,H17E,H17F), C17C(H17G,H17H,H17I), C26A(H26A,H26B,H26C), C26B(H26D,H26E,H26F), C26C(H26G,H26H,H26I), C27A(H27A,H27B,H27C), C27B(H27D, H27E,H27F), C27C(H27G,H27H,H27I), C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C), C69(H69A,H69B,H69C) ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 Mn1 Mn 0.21915(14) 0.44992(12) 0.58033(6) 0.0680(6) Uani 1 1 d . . . C1A C 0.3176(10) 1.3697(9) 0.6749(4) 0.072(3) Uani 1 1 d . . . H1AA H 0.2654 1.4259 0.6792 0.086 Uiso 1 1 calc R . . H1AB H 0.3435 1.3515 0.7047 0.086 Uiso 1 1 calc R . . C1B C 0.2057(10) 1.2291(10) -0.1749(5) 0.081(3) Uani 1 1 d . . . H1BA H 0.1506 1.2813 -0.1802 0.097 Uiso 1 1 calc R . . H1BB H 0.2130 1.1855 -0.2042 0.097 Uiso 1 1 calc R . . C1C C 0.6073(14) 0.1303(17) 0.2570(5) 0.113(5) Uani 1 1 d . . . H1CA H 0.6737 0.1629 0.2765 0.136 Uiso 1 1 calc R . . H1CB H 0.6252 0.0594 0.2430 0.136 Uiso 1 1 calc R . . Mn2 Mn 0.0000 0.5000 0.5000 0.0709(7) Uani 1 2 d S T P Mn3 Mn 0.16701(15) 0.38512(13) -0.08117(8) 0.0812(7) Uani 1 1 d . . . Mn4 Mn 0.0000 0.5000 0.0000 0.0823(8) Uani 1 2 d S T P N11A N 0.2623(9) 1.2778(7) 0.6457(3) 0.074(3) Uani 1 1 d . . . N11B N 0.1700(9) 1.1645(9) -0.1455(3) 0.079(3) Uani 1 1 d . . . N11C N 0.5245(11) 0.1193(10) 0.2847(4) 0.092(3) Uani 1 1 d . . . N12A N 0.2102(8) 1.2887(7) 0.6045(3) 0.065(2) Uani 1 1 d . . . N12B N 0.1449(8) 1.2050(7) -0.1053(4) 0.070(2) Uani 1 1 d . . . N12C N 0.4778(12) 0.0229(10) 0.2833(5) 0.104(4) Uani 1 1 d . . . C13A C 0.1769(9) 1.1922(9) 0.5834(4) 0.070(3) Uani 1 1 d . . . C13B C 0.1271(11) 1.1256(8) -0.0841(4) 0.076(3) Uani 1 1 d . . . C13C C 0.4108(15) 0.0347(11) 0.3158(5) 0.099(4) Uani 1 1 d . . . C14A C 0.2103(10) 1.1172(9) 0.6108(4) 0.074(3) Uani 1 1 d . . . C14B C 0.1408(11) 1.0281(10) -0.1114(4) 0.078(3) Uani 1 1 d . . . C14C C 0.4161(13) 0.1432(12) 0.3358(5) 0.090(4) Uani 1 1 d . . . C15A C 0.2660(10) 1.1746(10) 0.6509(4) 0.074(3) Uani 1 1 d . . . C15B C 0.1702(11) 1.0552(9) -0.1507(5) 0.079(3) Uani 1 1 d . . . C15C C 0.4873(14) 0.1909(14) 0.3159(5) 0.097(4) Uani 1 1 d . . . C16A C 0.1170(12) 1.1773(10) 0.5373(4) 0.084(3) Uani 1 1 d . . . H16A H 0.0846 1.2431 0.5318 0.125 Uiso 1 1 calc GR . . H16B H 0.0591 1.1223 0.5340 0.125 Uiso 1 1 calc GR . . H16C H 0.1676 1.1567 0.5154 0.125 Uiso 1 1 calc GR . . C16B C 0.0981(14) 1.1429(9) -0.0364(5) 0.094(4) Uani 1 1 d . . . H16D H 0.1565 1.1183 -0.0163 0.141 Uiso 1 1 calc GR . . H16E H 0.0295 1.1037 -0.0358 0.141 Uiso 1 1 calc GR . . H16F H 0.0896 1.2178 -0.0265 0.141 Uiso 1 1 calc GR . . C16C C 0.341(2) -0.0529(17) 0.3247(8) 0.154(9) Uani 1 1 d . . . H16G H 0.3601 -0.0636 0.3559 0.231 Uiso 1 1 calc GR . . H16H H 0.3516 -0.1172 0.3041 0.231 Uiso 1 1 calc GR . . H16I H 0.2637 -0.0355 0.3200 0.231 Uiso 1 1 calc GR . . C17A C 0.3146(13) 1.1404(11) 0.6922(5) 0.089(4) Uani 1 1 d . . . H17A H 0.3926 1.1611 0.6980 0.134 Uiso 1 1 calc GR . . H17B H 0.3053 1.0639 0.6888 0.134 Uiso 1 1 calc GR . . H17C H 0.2785 1.1730 0.7175 0.134 Uiso 1 1 calc GR . . C17B C 0.1948(17) 0.9856(14) -0.1923(6) 0.122(6) Uani 1 1 d . . . H17D H 0.1795 0.9122 -0.1898 0.183 Uiso 1 1 calc GR . . H17E H 0.2720 0.9960 -0.1956 0.183 Uiso 1 1 calc GR . . H17F H 0.1491 1.0029 -0.2186 0.183 Uiso 1 1 calc GR . . C17C C 0.5239(15) 0.3050(14) 0.3209(7) 0.114(5) Uani 1 1 d . . . H17G H 0.6038 0.3118 0.3256 0.172 Uiso 1 1 calc GR . . H17H H 0.4955 0.3450 0.3469 0.172 Uiso 1 1 calc GR . . H17I H 0.4960 0.3322 0.2936 0.172 Uiso 1 1 calc GR . . N21A N 0.4090(8) 1.4076(7) 0.6561(3) 0.066(2) Uani 1 1 d . . . N21B N 0.3123(8) 1.2840(8) -0.1553(4) 0.076(3) Uani 1 1 d . . . N21C N 0.5819(13) 0.1889(15) 0.2232(5) 0.115(5) Uani 1 1 d . . . N22A N 0.3875(8) 1.4479(7) 0.6170(3) 0.068(2) Uani 1 1 d . . . N22B N 0.3095(10) 1.3605(8) -0.1209(5) 0.095(4) Uani 1 1 d . . . N22C N 0.6422(13) 0.2871(14) 0.2303(6) 0.124(5) Uani 1 1 d . . . C23A C 0.4843(10) 1.4612(10) 0.6030(4) 0.076(3) Uani 1 1 d . . . C23B C 0.4124(11) 1.3902(9) -0.1056(6) 0.102(5) Uani 1 1 d . . . C23C C 0.5987(17) 0.337(2) 0.1967(8) 0.134(7) Uani 1 1 d . . . C24A C 0.5679(10) 1.4315(9) 0.6333(4) 0.070(3) Uani 1 1 d . . . C24B C 0.4845(11) 1.3310(10) -0.1306(5) 0.086(4) Uani 1 1 d . . . C24C C 0.5104(14) 0.2679(13) 0.1692(7) 0.108(5) Uani 1 1 d . . . C25A C 0.5207(10) 1.3975(10) 0.6676(4) 0.074(3) Uani 1 1 d . . . C25B C 0.4151(10) 1.2602(10) -0.1626(4) 0.076(3) Uani 1 1 d . . . C25C C 0.5098(14) 0.1806(15) 0.1883(6) 0.103(5) Uani 1 1 d . . . C26A C 0.4922(11) 1.5065(12) 0.5617(5) 0.091(4) Uani 1 1 d . . . H26A H 0.4600 1.4562 0.5353 0.137 Uiso 1 1 calc GR . . H26B H 0.5691 1.5219 0.5594 0.137 Uiso 1 1 calc GR . . H26C H 0.4527 1.5713 0.5632 0.137 Uiso 1 1 calc GR . . C26B C 0.4459(14) 1.4746(17) -0.0634(10) 0.182(13) Uani 1 1 d . . . H26D H 0.3996 1.5345 -0.0649 0.273 Uiso 1 1 calc GR . . H26E H 0.5225 1.4978 -0.0624 0.273 Uiso 1 1 calc GR . . H26F H 0.4370 1.4451 -0.0363 0.273 Uiso 1 1 calc GR . . C26C C 0.642(3) 0.4447(16) 0.1915(11) 0.191(12) Uani 1 1 d . . . H26G H 0.6360 0.4947 0.2190 0.286 Uiso 1 1 calc GR . . H26H H 0.5982 0.4676 0.1658 0.286 Uiso 1 1 calc GR . . H26I H 0.7181 0.4414 0.1863 0.286 Uiso 1 1 calc GR . . C27A C 0.5657(14) 1.3543(14) 0.7071(5) 0.100(4) Uani 1 1 d . . . H27A H 0.6424 1.3785 0.7157 0.151 Uiso 1 1 calc GR . . H27B H 0.5605 1.2776 0.7000 0.151 Uiso 1 1 calc GR . . H27C H 0.5244 1.3778 0.7320 0.151 Uiso 1 1 calc GR . . C27B C 0.4382(14) 1.1787(16) -0.1964(6) 0.114(5) Uani 1 1 d . . . H27D H 0.3719 1.1344 -0.2080 0.172 Uiso 1 1 calc GR . . H27E H 0.4949 1.1364 -0.1838 0.172 Uiso 1 1 calc GR . . H27F H 0.4640 1.2088 -0.2210 0.172 Uiso 1 1 calc GR . . C27C C 0.432(2) 0.088(2) 0.1735(8) 0.167(10) Uani 1 1 d . . . H27G H 0.3915 0.0932 0.1441 0.250 Uiso 1 1 calc GR . . H27H H 0.3814 0.0864 0.1956 0.250 Uiso 1 1 calc GR . . H27I H 0.4730 0.0241 0.1710 0.250 Uiso 1 1 calc GR . . C31A C 0.2036(10) 1.0020(8) 0.5987(5) 0.076(3) Uani 1 1 d . . . C31B C 0.1382(11) 0.9239(9) -0.1004(5) 0.083(4) Uani 1 1 d . . . C31C C 0.3539(11) 0.1891(10) 0.3719(5) 0.081(3) Uani 1 1 d . . . C32A C 0.1044(9) 0.9475(8) 0.5762(4) 0.067(3) Uani 1 1 d . . . H32A H 0.0416 0.9859 0.5697 0.081 Uiso 1 1 calc R . . C32B C 0.2208(12) 0.8533(9) -0.1093(6) 0.098(5) Uani 1 1 d . . . H32B H 0.2802 0.8743 -0.1234 0.117 Uiso 1 1 calc R . . C32C C 0.2628(19) 0.245(2) 0.3635(6) 0.148(9) Uani 1 1 d . . . H32C H 0.2336 0.2470 0.3332 0.177 Uiso 1 1 calc R . . C33A C 0.0989(11) 0.8404(9) 0.5639(5) 0.080(3) Uani 1 1 d . . . H33A H 0.0328 0.8062 0.5482 0.096 Uiso 1 1 calc R . . C33B C 0.2172(11) 0.7533(8) -0.0978(5) 0.091(4) Uani 1 1 d . . . H33B H 0.2731 0.7068 -0.1046 0.109 Uiso 1 1 calc R . . C33C C 0.2118(15) 0.2986(14) 0.3984(6) 0.115(6) Uani 1 1 d . . . H33C H 0.1475 0.3344 0.3914 0.138 Uiso 1 1 calc R . . C34A C 0.1873(11) 0.7811(9) 0.5738(4) 0.076(3) Uani 1 1 d . . . C34B C 0.1340(11) 0.7224(8) -0.0771(5) 0.086(4) Uani 1 1 d . . . C34C C 0.2522(11) 0.3003(10) 0.4417(4) 0.076(3) Uani 1 1 d . . . C35A C 0.2856(12) 0.8342(10) 0.5971(5) 0.085(4) Uani 1 1 d . . . H35A H 0.3479 0.7954 0.6039 0.102 Uiso 1 1 calc R . . C35B C 0.0552(11) 0.7891(9) -0.0656(5) 0.089(4) Uani 1 1 d . . . H35B H 0.0007 0.7681 -0.0490 0.107 Uiso 1 1 calc R . . C35C C 0.3460(12) 0.2487(12) 0.4514(5) 0.090(4) Uani 1 1 d . . . H35C H 0.3763 0.2514 0.4820 0.108 Uiso 1 1 calc R . . C36A C 0.2908(10) 0.9421(10) 0.6100(4) 0.079(3) Uani 1 1 d . . . H36A H 0.3556 0.9758 0.6271 0.095 Uiso 1 1 calc R . . C36B C 0.0538(11) 0.8889(8) -0.0781(5) 0.081(3) Uani 1 1 d . . . H36B H -0.0041 0.9331 -0.0716 0.097 Uiso 1 1 calc R . . C36C C 0.3983(14) 0.1916(12) 0.4169(5) 0.093(4) Uani 1 1 d . . . H36C H 0.4624 0.1557 0.4241 0.112 Uiso 1 1 calc R . . C37A C 0.1811(11) 0.6653(9) 0.5595(5) 0.077(3) Uani 1 1 d . . . C37B C 0.1370(11) 0.6174(9) -0.0609(6) 0.086(4) Uani 1 1 d . . . C37C C 0.2068(11) 0.3632(8) 0.4792(4) 0.071(3) Uani 1 1 d . . . O38A O 0.1121(8) 0.6274(6) 0.5257(3) 0.084(2) Uani 1 1 d . . . O38B O 0.1874(9) 0.5468(6) -0.0823(4) 0.104(3) Uani 1 1 d . . . O38C O 0.1147(7) 0.4016(7) 0.4690(3) 0.084(2) Uani 1 1 d . . . O39A O 0.2440(7) 0.6114(6) 0.5823(3) 0.080(2) Uani 1 1 d . . . O39B O 0.0879(10) 0.6090(7) -0.0286(4) 0.102(3) Uani 1 1 d . . . O39C O 0.2587(8) 0.3782(6) 0.5185(3) 0.078(2) Uani 1 1 d . . . C41A C 0.6887(11) 1.4352(11) 0.6291(4) 0.078(3) Uani 1 1 d . . . C41B C 0.6012(10) 1.3345(10) -0.1252(5) 0.078(3) Uani 1 1 d . . . C41C C 0.4411(13) 0.2922(13) 0.1294(7) 0.102(5) Uani 1 1 d . . . C42A C 0.7653(11) 1.4797(11) 0.6622(5) 0.082(3) Uani 1 1 d . . . H42A H 0.7446 1.5071 0.6907 0.098 Uiso 1 1 calc R . . C42B C 0.6614(11) 1.3333(11) -0.0834(5) 0.083(3) Uani 1 1 d . . . H42B H 0.6232 1.3249 -0.0589 0.100 Uiso 1 1 calc R . . C42C C 0.3542(19) 0.358(2) 0.1372(7) 0.141(8) Uani 1 1 d . . . H42C H 0.3412 0.3801 0.1673 0.170 Uiso 1 1 calc R . . C43A C 0.8788(12) 1.4872(11) 0.6560(5) 0.086(4) Uani 1 1 d . . . H43A H 0.9328 1.5190 0.6798 0.103 Uiso 1 1 calc R . . C43B C 0.7735(11) 1.3436(10) -0.0758(5) 0.080(3) Uani 1 1 d . . . H43B H 0.8113 1.3411 -0.0468 0.096 Uiso 1 1 calc R . . C43C C 0.2890(17) 0.3893(17) 0.1038(7) 0.126(6) Uani 1 1 d . . . H43C H 0.2370 0.4398 0.1111 0.151 Uiso 1 1 calc R . . C44A C 0.9061(11) 1.4464(11) 0.6141(5) 0.084(4) Uani 1 1 d . . . C44B C 0.8315(11) 1.3578(12) -0.1114(6) 0.096(4) Uani 1 1 d . . . C44C C 0.2950(11) 0.3494(10) 0.0569(6) 0.093(4) Uani 1 1 d . . . C45A C 0.8263(11) 1.4011(10) 0.5792(4) 0.077(3) Uani 1 1 d . . . H45A H 0.8457 1.3773 0.5501 0.092 Uiso 1 1 calc R . . C45B C 0.7758(12) 1.3522(13) -0.1558(6) 0.101(5) Uani 1 1 d . . . H45B H 0.8153 1.3541 -0.1805 0.121 Uiso 1 1 calc R . . C45C C 0.3777(16) 0.2793(14) 0.0496(7) 0.126(7) Uani 1 1 d . . . H45C H 0.3880 0.2494 0.0198 0.152 Uiso 1 1 calc R . . C46A C 0.7186(11) 1.3906(10) 0.5867(5) 0.080(3) Uani 1 1 d . . . H46A H 0.6654 1.3539 0.5637 0.096 Uiso 1 1 calc R . . C46B C 0.6630(14) 1.3438(15) -0.1622(6) 0.108(5) Uani 1 1 d . . . H46B H 0.6250 1.3442 -0.1914 0.129 Uiso 1 1 calc R . . C46C C 0.4438(15) 0.2539(15) 0.0857(7) 0.116(6) Uani 1 1 d . . . H46C H 0.4970 0.2041 0.0792 0.139 Uiso 1 1 calc R . . C47A C 1.0228(10) 1.4595(9) 0.6049(5) 0.071(3) Uani 1 1 d . . . C47B C 0.9520(11) 1.3718(10) -0.1038(6) 0.085(4) Uani 1 1 d . . . C47C C 0.2262(11) 0.3854(9) 0.0187(6) 0.088(4) Uani 1 1 d . . . O48A O 1.0952(8) 1.4861(8) 0.6364(3) 0.089(2) Uani 1 1 d . . . O48B O 0.9995(8) 1.3840(6) -0.0626(4) 0.087(3) Uani 1 1 d . . . O48C O 0.1411(8) 0.4295(7) 0.0291(4) 0.099(3) Uani 1 1 d . . . O49A O 1.0404(6) 1.4375(6) 0.5641(3) 0.071(2) Uani 1 1 d . . . O49B O 1.0073(8) 1.3725(9) -0.1355(4) 0.104(3) Uani 1 1 d . . . O49C O 0.2534(9) 0.3645(7) -0.0205(4) 0.097(3) Uani 1 1 d . . . C60 C 0.5838(18) 0.8912(16) 0.0651(7) 0.132(7) Uani 1 1 d . . . H60A H 0.5896 0.9628 0.0821 0.198 Uiso 1 1 calc GR . . H60B H 0.6483 0.8784 0.0497 0.198 Uiso 1 1 calc GR . . H60C H 0.5792 0.8412 0.0859 0.198 Uiso 1 1 calc GR . . C61 C 0.4830(18) 0.8776(13) 0.0309(8) 0.129(7) Uani 1 1 d . . . H61A H 0.4963 0.9067 0.0038 0.155 Uiso 1 1 calc R . . H61B H 0.4597 0.8025 0.0218 0.155 Uiso 1 1 calc R . . O62 O 0.4041(10) 0.9329(10) 0.0528(5) 0.124(4) Uani 1 1 d . . . C63 C 0.298(2) 0.9285(17) 0.0284(9) 0.147(8) Uani 1 1 d . . . H63A H 0.2972 0.9749 0.0055 0.177 Uiso 1 1 calc R . . H63B H 0.2785 0.8560 0.0127 0.177 Uiso 1 1 calc R . . C64 C 0.224(2) 0.961(3) 0.0580(13) 0.25(2) Uani 1 1 d . . . H64A H 0.1502 0.9327 0.0444 0.369 Uiso 1 1 calc GR . . H64B H 0.2244 1.0373 0.0641 0.369 Uiso 1 1 calc GR . . H64C H 0.2434 0.9343 0.0863 0.369 Uiso 1 1 calc GR . . C65 C 0.5454(13) 0.8359(12) 0.4334(5) 0.097(4) Uani 1 1 d . . . H65A H 0.5256 0.7701 0.4125 0.145 Uiso 1 1 calc GR . . H65B H 0.6190 0.8326 0.4493 0.145 Uiso 1 1 calc GR . . H65C H 0.5439 0.8943 0.4165 0.145 Uiso 1 1 calc GR . . C66 C 0.4652(12) 0.8525(13) 0.4670(5) 0.094(4) Uani 1 1 d . . . H66A H 0.4457 0.7851 0.4761 0.113 Uiso 1 1 calc R . . H66B H 0.4976 0.9017 0.4942 0.113 Uiso 1 1 calc R . . O67 O 0.3727(8) 0.8934(8) 0.4465(3) 0.097(3) Uani 1 1 d . . . C68 C 0.2875(13) 0.9087(14) 0.4734(6) 0.109(5) Uani 1 1 d . . . H68A H 0.3107 0.9624 0.5004 0.130 Uiso 1 1 calc R . . H68B H 0.2677 0.8425 0.4834 0.130 Uiso 1 1 calc R . . C69 C 0.1940(16) 0.9434(19) 0.4457(7) 0.136(7) Uani 1 1 d . . . H69A H 0.2082 1.0162 0.4422 0.204 Uiso 1 1 calc GR . . H69B H 0.1284 0.9384 0.4604 0.204 Uiso 1 1 calc GR . . H69C H 0.1830 0.8986 0.4160 0.204 Uiso 1 1 calc GR . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mn1 0.0623(11) 0.0544(10) 0.0939(13) 0.0232(8) 0.0195(8) 0.0124(7) C1A 0.058(7) 0.070(7) 0.090(8) 0.018(5) 0.016(5) -0.004(5) C1B 0.057(7) 0.071(7) 0.124(10) 0.040(6) 0.020(6) 0.010(5) C1C 0.083(12) 0.156(16) 0.099(11) 0.004(10) 0.019(8) 0.038(10) Mn2 0.0630(16) 0.0557(13) 0.0995(18) 0.0205(11) 0.0195(12) 0.0165(10) Mn3 0.0591(12) 0.0438(9) 0.1469(18) 0.0247(9) 0.0247(10) 0.0084(7) Mn4 0.0599(16) 0.0475(13) 0.147(3) 0.0299(13) 0.0231(14) 0.0122(10) N11A 0.089(7) 0.056(5) 0.082(6) 0.025(4) 0.012(5) -0.007(5) N11B 0.082(7) 0.082(7) 0.076(6) 0.027(5) 0.013(5) 0.000(5) N11C 0.104(9) 0.097(9) 0.077(7) 0.013(5) 0.020(6) 0.039(7) N12A 0.064(6) 0.057(5) 0.080(6) 0.031(4) 0.004(4) 0.003(4) N12B 0.054(6) 0.054(5) 0.105(7) 0.019(4) 0.012(4) 0.000(4) N12C 0.117(11) 0.076(8) 0.123(10) 0.016(6) 0.024(8) 0.042(7) C13A 0.056(6) 0.058(6) 0.103(8) 0.036(5) 0.007(5) 0.003(5) C13B 0.082(8) 0.042(5) 0.114(9) 0.021(5) 0.036(6) 0.008(5) C13C 0.118(13) 0.072(8) 0.109(11) 0.006(7) 0.031(9) 0.015(8) C14A 0.062(7) 0.070(7) 0.096(8) 0.032(6) 0.011(6) 0.008(5) C14B 0.071(8) 0.077(8) 0.087(8) 0.012(6) 0.026(6) 0.000(6) C14C 0.092(11) 0.090(9) 0.090(9) 0.021(7) 0.006(7) 0.029(7) C15A 0.067(7) 0.074(7) 0.085(8) 0.030(6) 0.011(6) 0.006(5) C15B 0.079(8) 0.057(7) 0.104(9) 0.016(6) 0.017(6) -0.005(5) C15C 0.086(11) 0.112(12) 0.099(10) 0.014(8) 0.030(7) 0.038(8) C16A 0.095(10) 0.066(7) 0.094(9) 0.030(6) 0.012(7) -0.004(6) C16B 0.120(12) 0.049(6) 0.116(11) 0.011(6) 0.035(8) 0.008(6) C16C 0.18(2) 0.108(14) 0.171(19) 0.012(12) 0.044(16) -0.039(15) C17A 0.102(10) 0.079(8) 0.092(9) 0.032(6) 0.011(7) -0.001(7) C17B 0.147(16) 0.098(11) 0.120(12) -0.012(9) 0.061(11) -0.028(11) C17C 0.097(12) 0.102(12) 0.154(15) 0.024(10) 0.052(10) 0.016(9) N21A 0.056(6) 0.061(5) 0.086(6) 0.019(4) 0.023(4) 0.004(4) N21B 0.059(6) 0.072(6) 0.108(7) 0.037(5) 0.018(5) -0.002(5) N21C 0.093(10) 0.165(15) 0.095(9) 0.039(9) 0.018(7) 0.039(10) N22A 0.061(6) 0.054(5) 0.095(6) 0.026(4) 0.018(4) 0.005(4) N22B 0.081(8) 0.042(5) 0.166(11) 0.014(6) 0.039(7) 0.013(5) N22C 0.086(10) 0.115(11) 0.161(14) -0.006(10) 0.016(9) 0.007(8) C23A 0.064(8) 0.080(8) 0.090(8) 0.021(6) 0.021(6) 0.004(6) C23B 0.051(8) 0.046(6) 0.213(17) 0.019(7) 0.036(8) 0.001(5) C23C 0.090(13) 0.17(2) 0.140(16) 0.040(14) -0.001(11) 0.010(13) C24A 0.066(7) 0.063(6) 0.084(7) 0.019(5) 0.012(5) 0.010(5) C24B 0.071(9) 0.064(7) 0.133(11) 0.027(7) 0.039(7) 0.014(6) C24C 0.080(11) 0.097(11) 0.156(15) 0.032(10) 0.033(10) 0.031(8) C25A 0.065(8) 0.082(8) 0.076(7) 0.013(5) 0.013(5) 0.000(6) C25B 0.064(8) 0.083(8) 0.088(8) 0.033(6) 0.014(6) -0.005(6) C25C 0.082(11) 0.132(14) 0.102(11) 0.026(9) 0.026(8) 0.019(9) C26A 0.059(8) 0.094(9) 0.140(12) 0.063(8) 0.025(7) 0.019(6) C26B 0.057(11) 0.124(15) 0.32(3) -0.107(19) 0.039(13) 0.001(9) C26C 0.22(3) 0.075(12) 0.26(3) 0.026(15) -0.01(2) -0.020(15) C27A 0.095(11) 0.119(12) 0.091(9) 0.033(8) 0.009(7) 0.004(9) C27B 0.082(11) 0.154(16) 0.107(11) 0.006(10) 0.032(8) 0.015(10) C27C 0.18(2) 0.16(2) 0.16(2) 0.052(16) -0.001(16) -0.044(19) C31A 0.063(7) 0.048(6) 0.124(10) 0.034(6) 0.015(6) 0.003(5) C31B 0.064(8) 0.047(6) 0.144(11) 0.016(6) 0.041(7) 0.008(5) C31C 0.067(8) 0.072(7) 0.108(10) 0.019(6) 0.018(6) 0.021(6) C32A 0.058(7) 0.059(6) 0.090(7) 0.024(5) 0.011(5) 0.016(5) C32B 0.076(9) 0.041(6) 0.191(15) 0.033(7) 0.056(9) 0.005(5) C32C 0.136(18) 0.22(2) 0.090(11) 0.009(12) 0.033(10) 0.106(17) C33A 0.076(8) 0.052(6) 0.118(10) 0.038(6) 0.005(6) -0.001(5) C33B 0.076(9) 0.032(5) 0.175(13) 0.023(6) 0.049(8) 0.011(5) C33C 0.094(12) 0.118(12) 0.136(14) 0.011(10) 0.032(9) 0.065(10) C34A 0.073(8) 0.066(7) 0.094(8) 0.027(6) 0.017(6) 0.013(5) C34B 0.073(8) 0.033(5) 0.163(12) 0.030(6) 0.037(7) 0.008(5) C34C 0.070(8) 0.076(7) 0.091(9) 0.034(6) 0.020(6) 0.020(6) C35A 0.082(9) 0.069(7) 0.115(10) 0.040(6) 0.014(7) 0.025(6) C35B 0.071(8) 0.043(6) 0.164(13) 0.025(6) 0.048(8) -0.001(5) C35C 0.076(9) 0.109(10) 0.094(9) 0.031(7) 0.017(6) 0.041(7) C36A 0.065(8) 0.073(8) 0.105(9) 0.037(6) 0.006(6) -0.001(6) C36B 0.070(8) 0.044(6) 0.138(11) 0.020(6) 0.044(7) 0.013(5) C36C 0.106(11) 0.096(10) 0.086(9) 0.027(7) 0.025(7) 0.040(8) C37A 0.070(8) 0.062(7) 0.109(10) 0.026(6) 0.031(7) 0.018(6) C37B 0.069(8) 0.048(6) 0.154(12) 0.036(7) 0.037(8) 0.012(5) C37C 0.082(8) 0.054(6) 0.090(8) 0.033(5) 0.027(6) 0.017(5) O38A 0.087(6) 0.056(4) 0.113(7) 0.023(4) 0.017(5) 0.009(4) O38B 0.083(7) 0.044(4) 0.192(10) 0.024(5) 0.044(6) 0.009(4) O38C 0.069(6) 0.079(5) 0.111(6) 0.028(4) 0.021(4) 0.031(4) O39A 0.065(5) 0.047(4) 0.135(7) 0.027(4) 0.020(4) 0.014(3) O39B 0.116(8) 0.053(5) 0.146(8) 0.032(5) 0.033(6) 0.000(5) O39C 0.083(6) 0.066(5) 0.098(6) 0.032(4) 0.029(5) 0.028(4) C41A 0.068(8) 0.086(8) 0.086(8) 0.021(6) 0.020(6) 0.008(6) C41B 0.052(7) 0.069(7) 0.115(10) 0.023(6) 0.014(6) 0.000(5) C41C 0.071(10) 0.096(10) 0.148(15) 0.034(9) 0.032(9) 0.030(7) C42A 0.068(8) 0.091(9) 0.088(8) 0.014(6) 0.016(6) 0.004(6) C42B 0.068(8) 0.086(9) 0.103(10) 0.019(7) 0.030(7) 0.011(6) C42C 0.132(18) 0.18(2) 0.134(15) 0.067(14) 0.040(12) 0.065(15) C43A 0.076(9) 0.086(9) 0.093(9) 0.005(6) 0.024(6) -0.009(7) C43B 0.072(8) 0.080(8) 0.092(8) 0.019(6) 0.016(6) -0.005(6) C43C 0.105(14) 0.141(16) 0.152(17) 0.062(13) 0.040(11) 0.044(11) C44A 0.066(8) 0.092(9) 0.103(10) 0.030(7) 0.029(7) 0.027(6) C44B 0.053(8) 0.090(9) 0.159(14) 0.048(8) 0.034(8) 0.026(6) C44C 0.060(8) 0.067(8) 0.154(14) 0.021(7) 0.020(7) 0.025(6) C45A 0.066(8) 0.087(8) 0.081(8) 0.014(6) 0.020(6) 0.012(6) C45B 0.067(9) 0.120(12) 0.136(13) 0.061(10) 0.035(8) 0.020(8) C45C 0.106(14) 0.097(11) 0.162(16) -0.006(10) -0.012(11) 0.051(10) C46A 0.076(8) 0.067(7) 0.100(9) 0.026(6) 0.010(6) 0.002(6) C46B 0.088(11) 0.127(13) 0.119(12) 0.052(10) 0.012(8) 0.004(9) C46C 0.081(12) 0.116(13) 0.140(15) 0.003(10) -0.004(9) 0.037(9) C47A 0.064(8) 0.064(6) 0.090(9) 0.019(5) 0.019(6) 0.016(5) C47B 0.072(8) 0.058(7) 0.134(12) 0.039(7) 0.021(8) -0.009(6) C47C 0.052(7) 0.038(5) 0.166(15) 0.011(7) 0.000(8) 0.001(5) O48A 0.067(6) 0.096(6) 0.103(7) 0.009(5) 0.016(5) 0.009(5) O48B 0.076(6) 0.051(4) 0.140(8) 0.030(4) 0.017(5) 0.006(4) O48C 0.077(7) 0.072(5) 0.151(9) 0.026(5) 0.019(5) 0.024(5) O49A 0.058(5) 0.060(4) 0.105(6) 0.024(4) 0.028(4) 0.014(3) O49B 0.065(6) 0.121(8) 0.146(9) 0.065(7) 0.033(5) 0.024(5) O49C 0.081(7) 0.058(5) 0.146(9) 0.000(5) 0.016(6) 0.009(4) C60 0.124(16) 0.116(14) 0.149(16) 0.040(11) -0.021(12) -0.031(12) C61 0.139(18) 0.071(9) 0.188(19) 0.040(10) 0.033(14) 0.025(10) O62 0.087(8) 0.102(8) 0.187(12) 0.035(7) 0.009(7) 0.031(6) C63 0.129(19) 0.102(14) 0.21(2) 0.050(14) -0.004(16) -0.002(12) C64 0.081(19) 0.30(5) 0.33(4) -0.08(3) 0.10(2) 0.01(2) C65 0.092(11) 0.084(9) 0.122(11) 0.029(8) 0.030(8) 0.024(7) C66 0.071(9) 0.094(10) 0.117(11) 0.014(8) 0.011(7) 0.021(7) O67 0.086(7) 0.103(7) 0.112(7) 0.030(5) 0.030(5) 0.018(5) C68 0.084(11) 0.106(11) 0.141(13) 0.010(9) 0.051(9) -0.002(9) C69 0.085(13) 0.158(18) 0.169(18) 0.027(13) 0.019(11) 0.056(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 N12A Mn1 C47A 81.6(3) 1_545 1_445 N12A Mn1 O48A 79.3(3) 1_545 1_445 N22A Mn1 N12A 79.3(3) 1_545 1_545 N22A Mn1 C47A 134.4(4) 1_545 1_445 N22A Mn1 O48A 107.7(3) 1_545 1_445 O39A Mn1 N12A 160.3(4) . 1_545 O39A Mn1 N22A 88.9(3) . 1_545 O39A Mn1 C47A 96.0(3) . 1_445 O39A Mn1 O48A 89.4(3) . 1_445 O39A Mn1 O49A 98.9(3) . 1_445 O39C Mn1 N12A 90.8(3) . 1_545 O39C Mn1 N22A 94.9(4) . 1_545 O39C Mn1 O39A 106.0(3) . . O39C Mn1 C47A 126.4(4) . 1_445 O39C Mn1 O48A 153.0(4) . 1_445 O39C Mn1 O49A 98.6(4) . 1_445 O48A Mn1 C47A 27.6(3) 1_445 1_445 O49A Mn1 N12A 88.4(3) 1_445 1_545 O49A Mn1 N22A 161.8(3) 1_445 1_545 O49A Mn1 C47A 28.8(3) 1_445 1_445 O49A Mn1 O48A 56.4(3) 1_445 1_445 N21A C1A N11A 111.5(10) . . N11B C1B N21B 110.8(11) . . N21C C1C N11C 115.9(14) . . O38A Mn2 O38A 180.0 . 2_566 O38A Mn2 O38C 84.3(4) 2_566 . O38A Mn2 O38C 95.7(4) 2_566 2_566 O38A Mn2 O38C 84.3(4) . 2_566 O38A Mn2 O38C 95.7(4) . . O38A Mn2 O49A 90.8(3) . 2_676 O38A Mn2 O49A 89.2(3) . 1_445 O38A Mn2 O49A 90.8(3) 2_566 1_445 O38A Mn2 O49A 89.2(3) 2_566 2_676 O38C Mn2 O38C 180.0 . 2_566 O38C Mn2 O49A 89.3(3) . 2_676 O38C Mn2 O49A 90.7(3) 2_566 2_676 O38C Mn2 O49A 89.3(3) 2_566 1_445 O38C Mn2 O49A 90.7(3) . 1_445 O49A Mn2 O49A 180.0(2) 2_676 1_445 N12B Mn3 O49B 78.5(4) 1_545 1_445 N22B Mn3 N12B 80.3(4) 1_545 1_545 N22B Mn3 O49B 106.1(5) 1_545 1_445 O38B Mn3 N12B 161.0(4) . 1_545 O38B Mn3 N22B 87.9(4) . 1_545 O38B Mn3 O48B 98.3(3) . 1_445 O38B Mn3 O49B 90.7(4) . 1_445 O48B Mn3 N12B 89.0(3) 1_445 1_545 O48B Mn3 N22B 162.0(5) 1_445 1_545 O48B Mn3 O49B 57.2(4) 1_445 1_445 O49C Mn3 N12B 91.4(4) . 1_545 O49C Mn3 N22B 95.4(5) . 1_545 O49C Mn3 O38B 104.6(4) . . O49C Mn3 O48B 99.3(4) . 1_445 O49C Mn3 O49B 154.1(4) . 1_445 O39B Mn4 O39B 180.0 . 2_565 O39B Mn4 O48B 90.7(4) 2_565 1_445 O39B Mn4 O48B 90.7(4) . 2_675 O39B Mn4 O48B 89.3(4) 2_565 2_675 O39B Mn4 O48B 89.3(4) . 1_445 O39B Mn4 O48C 84.1(4) . 2_565 O39B Mn4 O48C 84.1(4) 2_565 . O39B Mn4 O48C 95.9(4) 2_565 2_565 O39B Mn4 O48C 95.9(4) . . O48B Mn4 O48B 180.0(6) 1_445 2_675 O48C Mn4 O48B 91.3(4) . 2_675 O48C Mn4 O48B 88.7(4) 2_565 2_675 O48C Mn4 O48B 91.3(4) 2_565 1_445 O48C Mn4 O48B 88.7(4) . 1_445 O48C Mn4 O48C 180.0 2_565 . N12A N11A C1A 118.8(8) . . N12A N11A C15A 111.8(9) . . C15A N11A C1A 128.7(10) . . N12B N11B C1B 121.4(11) . . N12B N11B C15B 110.8(9) . . C15B N11B C1B 127.3(11) . . N12C N11C C1C 118.6(13) . . C15C N11C C1C 129.8(16) . . C15C N11C N12C 111.5(13) . . N11A N12A Mn1 119.9(6) . 1_565 C13A N12A Mn1 132.8(7) . 1_565 C13A N12A N11A 106.4(8) . . N11B N12B Mn3 119.3(7) . 1_565 N11B N12B C13B 107.2(9) . . C13B N12B Mn3 132.6(9) . 1_565 N11C N12C C13C 105.4(11) . . N12A C13A C14A 110.3(10) . . N12A C13A C16A 119.6(9) . . C14A C13A C16A 130.0(11) . . N12B C13B C14B 111.1(11) . . N12B C13B C16B 121.9(10) . . C14B C13B C16B 127.0(10) . . N12C C13C C14C 108.2(14) . . N12C C13C C16C 123.1(15) . . C14C C13C C16C 128.6(16) . . C13A C14A C31A 128.3(12) . . C15A C14A C13A 105.8(11) . . C15A C14A C31A 125.3(11) . . C13B C14B C31B 129.4(12) . . C15B C14B C13B 104.3(11) . . C15B C14B C31B 125.9(12) . . C13C C14C C31C 125.3(15) . . C15C C14C C13C 106.3(14) . . C15C C14C C31C 128.3(14) . . N11A C15A C14A 105.6(10) . . N11A C15A C17A 123.5(12) . . C14A C15A C17A 130.8(12) . . N11B C15B C17B 124.2(12) . . C14B C15B N11B 106.6(11) . . C14B C15B C17B 129.2(13) . . N11C C15C C17C 120.0(15) . . C14C C15C N11C 108.5(16) . . C14C C15C C17C 131.4(14) . . N22A N21A C1A 117.7(9) . . N22A N21A C25A 111.6(8) . . C25A N21A C1A 130.1(10) . . N22B N21B C1B 115.7(11) . . N22B N21B C25B 113.0(11) . . C25B N21B C1B 130.6(12) . . C1C N21C N22C 113.8(16) . . C25C N21C C1C 135.2(19) . . C25C N21C N22C 110.7(16) . . N21A N22A Mn1 122.9(6) . 1_565 C23A N22A Mn1 129.9(8) . 1_565 C23A N22A N21A 105.7(9) . . N21B N22B Mn3 124.1(8) . 1_565 N21B N22B C23B 105.9(11) . . C23B N22B Mn3 125.6(11) . 1_565 C23C N22C N21C 105.3(16) . . N22A C23A C24A 110.4(10) . . N22A C23A C26A 120.5(11) . . C24A C23A C26A 129.1(11) . . N22B C23B C24B 111.5(13) . . N22B C23B C26B 122.8(13) . . C24B C23B C26B 125.6(13) . . N22C C23C C24C 107.5(19) . . N22C C23C C26C 122(2) . . C24C C23C C26C 130(2) . . C23A C24A C41A 126.1(11) . . C25A C24A C23A 107.8(11) . . C25A C24A C41A 126.0(11) . . C23B C24B C41B 130.4(14) . . C25B C24B C23B 103.8(12) . . C25B C24B C41B 125.7(12) . . C23C C24C C41C 125.4(17) . . C25C C24C C23C 105.0(17) . . C25C C24C C41C 129.6(17) . . N21A C25A C27A 122.9(11) . . C24A C25A N21A 104.4(10) . . C24A C25A C27A 132.7(13) . . N21B C25B C24B 105.7(12) . . N21B C25B C27B 123.1(13) . . C24B C25B C27B 131.2(13) . . N21C C25C C24C 111.5(18) . . N21C C25C C27C 122.8(19) . . C24C C25C C27C 125.6(18) . . C32A C31A C14A 120.8(10) . . C36A C31A C14A 121.8(11) . . C36A C31A C32A 117.4(10) . . C32B C31B C14B 122.4(11) . . C32B C31B C36B 116.4(10) . . C36B C31B C14B 121.1(10) . . C32C C31C C14C 122.2(13) . . C32C C31C C36C 117.8(13) . . C36C C31C C14C 119.1(12) . . C33A C32A C31A 120.8(10) . . C33B C32B C31B 121.4(11) . . C31C C32C C33C 121.8(17) . . C32A C33A C34A 121.6(12) . . C34B C33B C32B 120.2(11) . . C34C C33C C32C 121.1(15) . . C33A C34A C35A 118.1(11) . . C33A C34A C37A 121.1(12) . . C35A C34A C37A 120.7(11) . . C33B C34B C35B 120.9(10) . . C33B C34B C37B 119.4(11) . . C35B C34B C37B 119.1(11) . . C33C C34C C35C 118.8(13) . . C33C C34C C37C 122.7(12) . . C35C C34C C37C 118.2(12) . . C36A C35A C34A 120.3(11) . . C34B C35B C36B 120.4(11) . . C34C C35C C36C 121.5(13) . . C35A C36A C31A 121.6(12) . . C35B C36B C31B 120.5(11) . . C31C C36C C35C 118.9(13) . . O38A C37A C34A 117.3(11) . . O38A C37A O39A 124.7(11) . . O39A C37A C34A 118.0(13) . . O38B C37B C34B 116.8(12) . . O39B C37B C34B 116.8(11) . . O39B C37B O38B 126.4(11) . . O38C C37C C34C 115.8(12) . . O39C C37C C34C 120.5(11) . . O39C C37C O38C 123.6(11) . . C37A O38A Mn2 142.9(8) . . C37B O38B Mn3 125.0(9) . . C37C O38C Mn2 139.8(9) . . C37A O39A Mn1 123.8(9) . . C37B O39B Mn4 142.8(9) . . C37C O39C Mn1 132.5(8) . . C42A C41A C24A 123.6(12) . . C42A C41A C46A 119.9(13) . . C46A C41A C24A 116.5(12) . . C24B C41B C46B 122.4(13) . . C42B C41B C24B 121.0(12) . . C42B C41B C46B 116.6(12) . . C42C C41C C24C 117.3(17) . . C46C C41C C24C 128.6(15) . . C46C C41C C42C 113.9(17) . . C41A C42A C43A 121.8(13) . . C43B C42B C41B 123.2(12) . . C43C C42C C41C 123(2) . . C44A C43A C42A 117.6(13) . . C42B C43B C44B 119.3(13) . . C42C C43C C44C 122(2) . . C43A C44A C45A 120.9(13) . . C43A C44A C47A 119.5(13) . . C45A C44A C47A 119.5(12) . . C43B C44B C45B 120.4(14) . . C43B C44B C47B 120.4(15) . . C45B C44B C47B 119.1(14) . . C43C C44C C47C 123.8(14) . . C45C C44C C43C 114.4(16) . . C45C C44C C47C 121.7(17) . . C46A C45A C44A 120.4(12) . . C46B C45B C44B 118.6(14) . . C46C C45C C44C 119.6(19) . . C45A C46A C41A 119.3(12) . . C45B C46B C41B 121.4(15) . . C41C C46C C45C 126.7(17) . . C44A C47A Mn1 170.1(9) . 1_665 O48A C47A Mn1 67.2(7) . 1_665 O48A C47A C44A 119.4(12) . . O48A C47A O49A 123.4(12) . . O49A C47A Mn1 56.4(6) . 1_665 O49A C47A C44A 117.2(12) . . O48B C47B C44B 117.4(13) . . O49B C47B C44B 122.3(16) . . O49B C47B O48B 120.3(13) . . O48C C47C C44C 114.7(16) . . O48C C47C O49C 126.2(15) . . O49C C47C C44C 119.0(13) . . C47A O48A Mn1 85.2(8) . 1_665 Mn3 O48B Mn4 107.7(4) 1_665 1_665 C47B O48B Mn3 94.5(8) . 1_665 C47B O48B Mn4 136.8(8) . 1_665 C47C O48C Mn4 141.4(11) . . Mn1 O49A Mn2 106.7(3) 1_665 1_665 C47A O49A Mn1 94.8(8) . 1_665 C47A O49A Mn2 138.0(7) . 1_665 C47B O49B Mn3 87.8(9) . 1_665 C47C O49C Mn3 128.7(10) . . O62 C61 C60 104.8(18) . . C61 O62 C63 116.4(18) . . C64 C63 O62 109(3) . . O67 C66 C65 107.7(12) . . C66 O67 C68 114.2(13) . . O67 C68 C69 107.2(15) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Mn1 N12A 2.327(8) 1_545 Mn1 N22A 2.234(10) 1_545 Mn1 O39A 2.095(7) . Mn1 O39C 2.078(9) . Mn1 C47A 2.629(13) 1_445 Mn1 O48A 2.432(10) 1_445 Mn1 O49A 2.197(8) 1_445 C1A N11A 1.457(15) . C1A N21A 1.438(14) . C1B N11B 1.418(15) . C1B N21B 1.486(16) . C1C N11C 1.42(2) . C1C N21C 1.38(2) . Mn2 O38A 2.104(9) 2_566 Mn2 O38A 2.104(9) . Mn2 O38C 2.137(8) . Mn2 O38C 2.137(8) 2_566 Mn2 O49A 2.233(8) 2_676 Mn2 O49A 2.233(8) 1_445 Mn3 N12B 2.324(9) 1_545 Mn3 N22B 2.260(12) 1_545 Mn3 O38B 2.108(8) . Mn3 O48B 2.215(10) 1_445 Mn3 O49B 2.388(11) 1_445 Mn3 O49C 2.069(12) . Mn4 O39B 2.119(10) 2_565 Mn4 O39B 2.119(10) . Mn4 O48B 2.221(11) 1_445 Mn4 O48B 2.221(11) 2_675 Mn4 O48C 2.148(10) 2_565 Mn4 O48C 2.148(10) . N11A N12A 1.362(13) . N11A C15A 1.372(15) . N11B N12B 1.326(14) . N11B C15B 1.399(16) . N11C N12C 1.353(19) . N11C C15C 1.347(18) . N12A Mn1 2.327(8) 1_565 N12A C13A 1.337(15) . N12B Mn3 2.324(9) 1_565 N12B C13B 1.327(14) . N12C C13C 1.36(2) . C13A C14A 1.415(15) . C13A C16A 1.478(18) . C13B C14B 1.420(17) . C13B C16B 1.517(19) . C13C C14C 1.43(2) . C13C C16C 1.49(3) . C14A C15A 1.404(18) . C14A C31A 1.474(17) . C14B C15B 1.386(18) . C14B C31B 1.442(18) . C14C C15C 1.32(2) . C14C C31C 1.47(2) . C15A C17A 1.462(17) . C15B C17B 1.50(2) . C15C C17C 1.51(2) . N21A N22A 1.372(13) . N21A C25A 1.396(16) . N21B N22B 1.321(16) . N21B C25B 1.353(17) . N21C N22C 1.43(2) . N21C C25C 1.28(2) . N22A Mn1 2.234(10) 1_565 N22A C23A 1.336(15) . N22B Mn3 2.260(12) 1_565 N22B C23B 1.321(18) . N22C C23C 1.36(3) . C23A C24A 1.399(18) . C23A C26A 1.480(18) . C23B C24B 1.407(19) . C23B C26B 1.54(2) . C23C C24C 1.47(3) . C23C C26C 1.52(3) . C24A C25A 1.382(17) . C24A C41A 1.514(18) . C24B C25B 1.406(19) . C24B C41B 1.430(18) . C24C C25C 1.35(2) . C24C C41C 1.47(3) . C25A C27A 1.458(19) . C25B C27B 1.41(2) . C25C C27C 1.48(3) . C31A C32A 1.432(17) . C31A C36A 1.386(17) . C31B C32B 1.413(17) . C31B C36B 1.415(16) . C31C C32C 1.37(2) . C31C C36C 1.40(2) . C32A C33A 1.374(16) . C32B C33B 1.395(16) . C32C C33C 1.40(2) . C33A C34A 1.383(17) . C33B C34B 1.356(18) . C33C C34C 1.34(2) . C34A C35A 1.42(2) . C34A C37A 1.487(18) . C34B C35B 1.361(17) . C34B C37B 1.519(15) . C34C C35C 1.377(17) . C34C C37C 1.470(18) . C35A C36A 1.386(19) . C35B C36B 1.405(16) . C35C C36C 1.418(19) . C37A O38A 1.270(16) . C37A O39A 1.273(15) . C37B O38B 1.259(16) . C37B O39B 1.234(17) . C37C O38C 1.278(15) . C37C O39C 1.264(15) . C41A C42A 1.334(19) . C41A C46A 1.421(19) . C41B C42B 1.388(19) . C41B C46B 1.46(2) . C41C C42C 1.40(3) . C41C C46C 1.34(2) . C42A C43A 1.443(19) . C42B C43B 1.374(19) . C42C C43C 1.34(3) . C43A C44A 1.382(18) . C43B C44B 1.40(2) . C43C C44C 1.45(3) . C44A C45A 1.39(2) . C44A C47A 1.516(18) . C44B C45B 1.42(2) . C44B C47B 1.48(2) . C44C C45C 1.40(2) . C44C C47C 1.49(2) . C45A C46A 1.385(18) . C45B C46B 1.38(2) . C45C C46C 1.37(3) . C47A Mn1 2.629(12) 1_665 C47A O48A 1.222(16) . C47A O49A 1.271(14) . C47B O48B 1.296(17) . C47B O49B 1.250(18) . C47C O48C 1.262(17) . C47C O49C 1.268(19) . O48A Mn1 2.432(10) 1_665 O48B Mn3 2.215(10) 1_665 O48B Mn4 2.221(11) 1_665 O49A Mn1 2.197(8) 1_665 O49A Mn2 2.233(8) 1_665 O49B Mn3 2.388(11) 1_665 C60 C61 1.50(3) . C61 O62 1.40(2) . O62 C63 1.41(2) . C63 C64 1.40(3) . C65 C66 1.51(2) . C66 O67 1.391(17) . O67 C68 1.413(17) . C68 C69 1.47(3) . 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 Mn1 N12A C13A C14A 167.1(8) 1_565 . Mn1 N12A C13A C16A -11.4(17) 1_565 . Mn1 N22A C23A C24A -167.2(8) 1_565 . Mn1 N22A C23A C26A 15.4(18) 1_565 . Mn1 C47A O49A Mn2 -121.6(10) 1_665 1_665 C1A N11A N12A Mn1 3.4(14) . 1_565 C1A N11A N12A C13A 173.8(10) . . C1A N11A C15A C14A -172.4(11) . . C1A N11A C15A C17A 11(2) . . C1A N21A N22A Mn1 -2.9(13) . 1_565 C1A N21A N22A C23A -170.3(10) . . C1A N21A C25A C24A 169.2(11) . . C1A N21A C25A C27A -8(2) . . C1B N11B N12B Mn3 -2.6(15) . 1_565 C1B N11B N12B C13B -172.8(11) . . C1B N11B C15B C14B 172.9(12) . . C1B N11B C15B C17B -9(2) . . C1B N21B N22B Mn3 15.2(15) . 1_565 C1B N21B N22B C23B 173.0(11) . . C1B N21B C25B C24B -172.0(11) . . C1B N21B C25B C27B 8(2) . . C1C N11C N12C C13C 174.3(13) . . C1C N11C C15C C14C -174.9(14) . . C1C N11C C15C C17C 9(3) . . C1C N21C N22C C23C -173.9(16) . . C1C N21C C25C C24C 171.4(18) . . C1C N21C C25C C27C -5(3) . . Mn3 N12B C13B C14B -168.5(9) 1_565 . Mn3 N12B C13B C16B 10.5(19) 1_565 . Mn3 N22B C23B C24B 157.1(10) 1_565 . Mn3 N22B C23B C26B -19(2) 1_565 . N11A C1A N21A N22A 66.2(13) . . N11A C1A N21A C25A -103.7(13) . . N11A N12A C13A C14A -1.5(13) . . N11A N12A C13A C16A -180.0(11) . . N11B C1B N21B N22B -72.3(14) . . N11B C1B N21B C25B 97.4(15) . . N11B N12B C13B C14B -0.1(14) . . N11B N12B C13B C16B 178.9(13) . . N11C C1C N21C N22C 110.6(18) . . N11C C1C N21C C25C -62(3) . . N11C N12C C13C C14C 2.0(18) . . N11C N12C C13C C16C 178.2(19) . . N12A N11A C15A C14A -1.5(14) . . N12A N11A C15A C17A -178.4(12) . . N12A C13A C14A C15A 0.6(14) . . N12A C13A C14A C31A -171.3(12) . . N12B N11B C15B C14B 1.5(15) . . N12B N11B C15B C17B 179.7(14) . . N12B C13B C14B C15B 1.0(16) . . N12B C13B C14B C31B 174.4(13) . . N12C N11C C15C C14C 0.4(18) . . N12C N11C C15C C17C -176.2(14) . . N12C C13C C14C C15C -1.8(19) . . N12C C13C C14C C31C 178.8(13) . . C13A C14A C15A N11A 0.6(14) . . C13A C14A C15A C17A 177.1(14) . . C13A C14A C31A C32A -48.6(19) . . C13A C14A C31A C36A 134.0(14) . . C13B C14B C15B N11B -1.4(15) . . C13B C14B C15B C17B -179.6(16) . . C13B C14B C31B C32B -130.1(17) . . C13B C14B C31B C36B 47(2) . . C13C C14C C15C N11C 0.9(18) . . C13C C14C C15C C17C 176.9(18) . . C13C C14C C31C C32C -103(2) . . C13C C14C C31C C36C 88.3(19) . . C14A C31A C32A C33A 178.4(12) . . C14A C31A C36A C35A -177.6(12) . . C14B C31B C32B C33B 179.2(15) . . C14B C31B C36B C35B -176.8(14) . . C14C C31C C32C C33C -172(2) . . C14C C31C C36C C35C 171.2(15) . . C15A N11A N12A Mn1 -168.4(8) . 1_565 C15A N11A N12A C13A 1.9(13) . . C15A C14A C31A C32A 140.9(13) . . C15A C14A C31A C36A -36(2) . . C15B N11B N12B Mn3 169.4(8) . 1_565 C15B N11B N12B C13B -0.9(14) . . C15B C14B C31B C32B 42(2) . . C15B C14B C31B C36B -140.7(15) . . C15C N11C N12C C13C -1.5(18) . . C15C C14C C31C C32C 78(3) . . C15C C14C C31C C36C -91.0(19) . . C16A C13A C14A C15A 178.8(13) . . C16A C13A C14A C31A 7(2) . . C16B C13B C14B C15B -178.0(14) . . C16B C13B C14B C31B -5(2) . . C16C C13C C14C C15C -178(2) . . C16C C13C C14C C31C 3(3) . . N21A C1A N11A N12A -65.8(14) . . N21A C1A N11A C15A 104.4(14) . . N21A N22A C23A C24A -1.1(13) . . N21A N22A C23A C26A -178.5(12) . . N21B C1B N11B N12B 64.9(15) . . N21B C1B N11B C15B -105.6(15) . . N21B N22B C23B C24B -0.3(16) . . N21B N22B C23B C26B -176.5(19) . . N21C C1C N11C N12C 114.4(19) . . N21C C1C N11C C15C -71(2) . . N21C N22C C23C C24C 0(2) . . N21C N22C C23C C26C -179(2) . . N22A N21A C25A C24A -1.2(13) . . N22A N21A C25A C27A -178.5(12) . . N22A C23A C24A C25A 0.4(15) . . N22A C23A C24A C41A -180.0(11) . . N22B N21B C25B C24B -2.1(14) . . N22B N21B C25B C27B 177.7(14) . . N22B C23B C24B C25B -0.9(17) . . N22B C23B C24B C41B -178.2(13) . . N22C N21C C25C C24C -1(2) . . N22C N21C C25C C27C -178(2) . . N22C C23C C24C C25C -1(2) . . N22C C23C C24C C41C 179.4(17) . . C23A C24A C25A N21A 0.5(14) . . C23A C24A C25A C27A 177.5(15) . . C23A C24A C41A C42A 129.7(15) . . C23A C24A C41A C46A -48.6(18) . . C23B C24B C25B N21B 1.8(14) . . C23B C24B C25B C27B -178.0(16) . . C23B C24B C41B C42B 49(2) . . C23B C24B C41B C46B -128.5(18) . . C23C C24C C25C N21C 2(2) . . C23C C24C C25C C27C 178(2) . . C23C C24C C41C C42C -80(3) . . C23C C24C C41C C46C 106(3) . . C24A C41A C42A C43A -176.1(12) . . C24A C41A C46A C45A 173.4(11) . . C24B C41B C42B C43B -175.5(13) . . C24B C41B C46B C45B 176.8(15) . . C24C C41C C42C C43C 177(2) . . C24C C41C C46C C45C -180(2) . . C25A N21A N22A Mn1 168.8(7) . 1_565 C25A N21A N22A C23A 1.4(13) . . C25A C24A C41A C42A -51(2) . . C25A C24A C41A C46A 131.0(14) . . C25B N21B N22B Mn3 -156.3(8) . 1_565 C25B N21B N22B C23B 1.5(15) . . C25B C24B C41B C42B -127.8(15) . . C25B C24B C41B C46B 55(2) . . C25C N21C N22C C23C 1(2) . . C25C C24C C41C C42C 101(2) . . C25C C24C C41C C46C -73(3) . . C26A C23A C24A C25A 177.5(14) . . C26A C23A C24A C41A -3(2) . . C26B C23B C24B C25B 175(2) . . C26B C23B C24B C41B -2(3) . . C26C C23C C24C C25C 178(3) . . C26C C23C C24C C41C -1(4) . . C31A C14A C15A N11A 172.8(11) . . C31A C14A C15A C17A -11(2) . . C31A C32A C33A C34A 1.9(19) . . C31B C14B C15B N11B -175.1(12) . . C31B C14B C15B C17B 7(3) . . C31B C32B C33B C34B -1(3) . . C31C C14C C15C N11C -179.8(13) . . C31C C14C C15C C17C -4(3) . . C31C C32C C33C C34C 2(4) . . C32A C31A C36A C35A 5.0(19) . . C32A C33A C34A C35A -0.3(19) . . C32A C33A C34A C37A -178.8(12) . . C32B C31B C36B C35B 1(2) . . C32B C33B C34B C35B -2(3) . . C32B C33B C34B C37B -174.2(15) . . C32C C31C C36C C35C 2(2) . . C32C C33C C34C C35C 1(3) . . C32C C33C C34C C37C 174.5(19) . . C33A C34A C35A C36A 1(2) . . C33A C34A C37A O38A 24.8(18) . . C33A C34A C37A O39A -154.3(12) . . C33B C34B C35B C36B 5(2) . . C33B C34B C37B O38B -29(2) . . C33B C34B C37B O39B 152.8(15) . . C33C C34C C35C C36C -2(2) . . C33C C34C C37C O38C 12(2) . . C33C C34C C37C O39C -166.8(14) . . C34A C35A C36A C31A -4(2) . . C34A C37A O38A Mn2 -141.8(11) . . C34A C37A O39A Mn1 161.8(8) . . C34B C35B C36B C31B -4(2) . . C34B C37B O38B Mn3 -160.6(10) . . C34B C37B O39B Mn4 148.6(12) . . C34C C35C C36C C31C 1(2) . . C34C C37C O38C Mn2 -177.6(9) . . C34C C37C O39C Mn1 -174.2(8) . . C35A C34A C37A O38A -153.7(13) . . C35A C34A C37A O39A 27.2(18) . . C35B C34B C37B O38B 159.4(15) . . C35B C34B C37B O39B -19(2) . . C35C C34C C37C O38C -173.9(12) . . C35C C34C C37C O39C 7.3(18) . . C36A C31A C32A C33A -4.2(18) . . C36B C31B C32B C33B 2(2) . . C36C C31C C32C C33C -3(3) . . C37A C34A C35A C36A 179.6(12) . . C37B C34B C35B C36B 176.6(14) . . C37C C34C C35C C36C -176.2(13) . . O38A C37A O39A Mn1 -17.3(18) . . O38B C37B O39B Mn4 -30(3) . . O38C C37C O39C Mn1 7.0(17) . . O39A C37A O38A Mn2 37(2) . . O39B C37B O38B Mn3 18(2) . . O39C C37C O38C Mn2 1.3(19) . . C41A C24A C25A N21A -179.2(11) . . C41A C24A C25A C27A -2(2) . . C41A C42A C43A C44A 0(2) . . C41B C24B C25B N21B 179.2(12) . . C41B C24B C25B C27B -1(2) . . C41B C42B C43B C44B 1(2) . . C41C C24C C25C N21C -179.1(18) . . C41C C24C C25C C27C -3(3) . . C41C C42C C43C C44C 7(4) . . C42A C41A C46A C45A -5.0(19) . . C42A C43A C44A C45A 1(2) . . C42A C43A C44A C47A 175.6(12) . . C42B C41B C46B C45B -1(2) . . C42B C43B C44B C45B -6(2) . . C42B C43B C44B C47B 178.5(13) . . C42C C41C C46C C45C 6(3) . . C42C C43C C44C C45C -3(3) . . C42C C43C C44C C47C -178.0(19) . . C43A C44A C45A C46A -4(2) . . C43A C44A C47A O48A 14.8(18) . . C43A C44A C47A O49A -168.0(11) . . C43B C44B C45B C46B 7(2) . . C43B C44B C47B O48B -8.8(19) . . C43B C44B C47B O49B 171.5(13) . . C43C C44C C45C C46C 0(3) . . C43C C44C C47C O48C -20(2) . . C43C C44C C47C O49C 164.2(14) . . C44A C45A C46A C41A 5.8(19) . . C44A C47A O48A Mn1 171.8(10) . 1_665 C44A C47A O49A Mn1 -171.3(9) . 1_665 C44A C47A O49A Mn2 67.1(15) . 1_665 C44B C45B C46B C41B -4(3) . . C44B C47B O48B Mn3 175.6(10) . 1_665 C44B C47B O48B Mn4 -62.5(14) . 1_665 C44B C47B O49B Mn3 -176.0(11) . 1_665 C44C C45C C46C C41C -2(3) . . C44C C47C O48C Mn4 -178.6(10) . . C44C C47C O49C Mn3 171.2(8) . . C45A C44A C47A O48A -170.3(12) . . C45A C44A C47A O49A 6.8(17) . . C45B C44B C47B O48B 175.2(12) . . C45B C44B C47B O49B -4(2) . . C45C C44C C47C O48C 165.4(15) . . C45C C44C C47C O49C -11(2) . . C46A C41A C42A C43A 2(2) . . C46B C41B C42B C43B 2(2) . . C46C C41C C42C C43C -8(3) . . C47A C44A C45A C46A -178.6(11) . . C47B C44B C45B C46B -177.2(15) . . C47C C44C C45C C46C 175.6(17) . . O48A C47A O49A Mn1 5.7(12) . 1_665 O48A C47A O49A Mn2 -115.9(13) . 1_665 O48B C47B O49B Mn3 4.4(11) . 1_665 O48C C47C O49C Mn3 -4.2(18) . . O49A C47A O48A Mn1 -5.2(11) . 1_665 O49B C47B O48B Mn3 -4.8(12) . 1_665 O49B C47B O48B Mn4 117.1(14) . 1_665 O49C C47C O48C Mn4 -3(2) . . C60 C61 O62 C63 -177.1(15) . . C61 O62 C63 C64 163(2) . . C65 C66 O67 C68 177.2(13) . . C66 O67 C68 C69 -175.3(15) . . 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 0.058 0.386 0.249 517 157 ' ' 2 -0.058 0.220 0.751 517 159 ' '