#------------------------------------------------------------------------------ #$Date: 2021-02-05 01:22:44 +0200 (Fri, 05 Feb 2021) $ #$Revision: 261710 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/72/1557247.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_1557247 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_sum 'C111 H138 Mn3 N12 O21' _chemical_formula_weight 2141.15 _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 _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 86.69(3) _cell_angle_beta 86.08(3) _cell_angle_gamma 85.22(3) _cell_formula_units_Z 2 _cell_length_a 12.457(3) _cell_length_b 13.242(3) _cell_length_c 33.037(7) _cell_measurement_reflns_used 76155 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 32.603 _cell_measurement_theta_min 0.619 _cell_volume 5411(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 0.915 _diffrn_measured_fraction_theta_max 0.685 _diffrn_measurement_device_type 'ADSC Quantum 315r' _diffrn_measurement_method 'Phi Scan' _diffrn_radiation_monochromator 'Silicon Double Crystal' _diffrn_radiation_source 'MX2 Beamline Australian Synchrotron' _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.71076 _diffrn_reflns_av_R_equivalents 0.1176 _diffrn_reflns_av_unetI/netI 0.1696 _diffrn_reflns_Laue_measured_fraction_full 0.915 _diffrn_reflns_Laue_measured_fraction_max 0.685 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 48 _diffrn_reflns_limit_l_min -48 _diffrn_reflns_number 76155 _diffrn_reflns_point_group_measured_fraction_full 0.915 _diffrn_reflns_point_group_measured_fraction_max 0.685 _diffrn_reflns_theta_full 25.000 _diffrn_reflns_theta_max 32.603 _diffrn_reflns_theta_min 0.619 _exptl_absorpt_coefficient_mu 0.419 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'XDS (Kabsch, 1993)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.314 _exptl_crystal_description plate _exptl_crystal_F_000 2262 _exptl_crystal_size_max 0.700 _exptl_crystal_size_mid 0.360 _exptl_crystal_size_min 0.080 _platon_squeeze_details ; The structure contains solvent accessible voids that contain THF molecules. To account for the removed electron density, 6 THF molecules (40e) per asymmetric unit were added to the formula. Four independent THF molecules (two 50% occupied) were located in the difference map and refined giving a total of 9 per formula unit. ; _refine_diff_density_max 1.374 _refine_diff_density_min -1.332 _refine_diff_density_rms 0.144 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.128 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1014 _refine_ls_number_reflns 27046 _refine_ls_number_restraints 39 _refine_ls_restrained_S_all 1.129 _refine_ls_R_factor_all 0.2796 _refine_ls_R_factor_gt 0.2041 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.4668 _refine_ls_wR_factor_ref 0.5044 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7600 _reflns_number_total 27046 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0fd00012d2.cif _cod_data_source_block MnMOF-1(THF) _cod_depositor_comments 'Adding full bibliography for 1557244--1557251.cif.' _cod_database_code 1557247 _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_min 0.758 _shelx_estimated_absorpt_t_max 0.967 _shelxl_version_number 2014/6 _shelx_res_file ; REM TRMX 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 aP 1 REM SPGR P-1 REM REM RIGU C1C N11C N12C C13C C14C C15C C16C C17C REM RIGU N21C N22C C23C C24C C25C C26C C27C REM RIGU C31C C32C C33C C34C C35C C36C REM tri_a.res in P1 New: P-1 REM R1 = 0.2849 for 8582 Fo > 4sig(Fo) and 0.3884 for all 27046 data REM 1014 parameters refined using 180 restraints REM Highest difference peak 1.381, deepest hole -1.622, 1-sigma level 0.210 REM tri_a.res in P1 New: P-1 REM R1 = 0.2848 for 8582 Fo > 4sig(Fo) and 0.3883 for all 27046 data REM 1014 parameters refined using 180 restraints REM Highest difference peak 1.382, deepest hole -1.621, 1-sigma level 0.210 REM tri_a.res in P1 New: P-1 REM R1 = 0.2045 for 7600 Fo > 4sig(Fo) and 0.2799 for all 27046 data REM 1014 parameters refined using 180 restraints REM Highest difference peak 1.370, deepest hole -1.332, 1-sigma level 0.144 TITL tri_a.res in P1 New: P-1 CELL 0.71076 12.4570 13.2420 33.0370 86.690 86.080 85.220 ZERR 2.0000 0.0030 0.0030 0.0070 0.030 0.030 0.030 LATT 1 SFAC C H MN N O UNIT 222 276 6 24 42 MERG 2 FMAP 2 GRID PLAN -20 TEMP -173 SIZE 0.7 0.36 0.08 BOND $H CONF DFIX 1.54 0.02 C68 C67 DFIX 1.54 0.02 C67 C66 DFIX 1.54 0.02 C64 C63 DFIX 1.54 0.02 C77 C76 DFIX 1.45 0.02 C69 O65 DFIX 1.45 0.02 C66 O65 DFIX 1.45 0.02 C64 O60 DFIX 1.45 0.02 C61 O60 DFIX -2.5 0.02 C74 C71 L.S. 20 ACTA 50 WGHT 0.200000 FVAR 3.83923 MN1 3 0.500000 0.500000 0.000000 10.50000 0.06974 0.07996 = 0.11148 -0.01055 0.01172 -0.00693 C1A 1 1.182363 0.710625 0.150576 11.00000 0.07123 0.11049 = 0.09520 -0.04022 0.01094 -0.00696 AFIX 23 H1A1 2 1.160742 0.743901 0.176282 11.00000 -1.20000 H1A2 2 1.241004 0.657524 0.156172 11.00000 -1.20000 AFIX 0 C1B 1 -0.236244 0.246357 0.652335 11.00000 0.05769 0.11032 = 0.08797 -0.00073 0.00773 -0.00027 AFIX 23 H1B1 2 -0.221466 0.204952 0.677555 11.00000 -1.20000 H1B2 2 -0.296271 0.297774 0.658924 11.00000 -1.20000 AFIX 0 C1C 1 1.076461 0.093328 0.248976 11.00000 0.26206 0.23612 = 0.06181 -0.00331 -0.00700 0.10995 AFIX 23 H1C1 2 1.075399 0.023087 0.260925 11.00000 -1.20000 H1C2 2 1.149971 0.100985 0.236397 11.00000 -1.20000 AFIX 0 MN2 3 0.277009 0.583060 0.069216 11.00000 0.06755 0.08407 = 0.10780 -0.01447 0.00517 -0.00508 MN3 3 0.500000 0.500000 0.500000 10.50000 0.07456 0.08665 = 0.10908 -0.01946 0.00120 -0.00051 MN4 3 0.698285 0.395145 0.569744 11.00000 0.07657 0.08773 = 0.09847 -0.01613 0.00768 -0.00130 N11A 4 1.088425 0.661488 0.137303 11.00000 0.03915 0.09384 = 0.09412 -0.00454 0.00134 -0.02340 N11B 4 -0.134625 0.301161 0.637736 11.00000 0.07967 0.07259 = 0.08941 -0.01632 -0.01136 -0.01596 N11C 4 0.999689 0.105925 0.216365 11.00000 0.12262 0.19072 = 0.08622 -0.03470 0.00464 0.06535 N12A 4 1.113372 0.600261 0.103545 11.00000 0.03950 0.13560 = 0.09129 -0.01240 0.01515 -0.02078 N12B 4 -0.151841 0.368820 0.603085 11.00000 0.10491 0.11321 = 0.08764 -0.04115 0.00441 -0.01168 N12C 4 0.914229 0.038715 0.220995 11.00000 0.13676 0.20962 = 0.15894 -0.01656 0.01902 0.07833 C13A 1 1.022851 0.574973 0.093108 11.00000 0.05879 0.12114 = 0.10830 -0.00819 0.00951 -0.02830 C13B 1 -0.046633 0.394593 0.591189 11.00000 0.04304 0.11975 = 0.12127 -0.01639 -0.00187 0.00407 C13C 1 0.854069 0.079940 0.187809 11.00000 0.15004 0.17162 = 0.12088 0.02114 -0.00370 0.03726 C14A 1 0.930374 0.620668 0.119059 11.00000 0.01833 0.10419 = 0.15404 -0.00029 -0.00790 -0.02414 C14B 1 0.030888 0.343916 0.617830 11.00000 0.05633 0.11153 = 0.10374 -0.00941 0.00503 0.00557 C14C 1 0.907227 0.166215 0.165021 11.00000 0.23430 0.19125 = 0.07383 -0.04184 -0.02575 0.09474 C15A 1 0.984702 0.682642 0.144704 11.00000 0.06435 0.11356 = 0.10516 -0.00683 -0.00340 0.00468 C15B 1 -0.034651 0.277412 0.646935 11.00000 0.07111 0.09221 = 0.11454 -0.00709 -0.01009 0.00305 C15C 1 0.982522 0.171465 0.184840 11.00000 0.17540 0.18999 = 0.05628 -0.02066 -0.00668 0.07218 C16A 1 1.009804 0.510277 0.058603 11.00000 0.07308 0.15078 = 0.18143 -0.09502 -0.03154 0.02323 AFIX 137 H16A 2 1.015274 0.551248 0.032988 11.00000 -1.50000 H16B 2 0.938976 0.482634 0.061905 11.00000 -1.50000 H16C 2 1.066581 0.454407 0.058228 11.00000 -1.50000 AFIX 0 C16B 1 -0.027935 0.467368 0.558330 11.00000 0.08661 0.11357 = 0.13701 0.02641 0.00019 -0.02476 AFIX 137 H16D 2 -0.018714 0.432971 0.532696 11.00000 -1.50000 H16E 2 0.037455 0.500870 0.562392 11.00000 -1.50000 H16F 2 -0.089730 0.518154 0.557376 11.00000 -1.50000 AFIX 0 C16C 1 0.762783 0.021134 0.180323 11.00000 0.16086 0.14745 = 0.29244 -0.02746 -0.02581 -0.00632 AFIX 137 H16G 2 0.782435 -0.021052 0.157124 11.00000 -1.50000 H16H 2 0.699826 0.067708 0.174381 11.00000 -1.50000 H16I 2 0.745342 -0.022385 0.204483 11.00000 -1.50000 AFIX 0 C17A 1 0.936426 0.746684 0.176206 11.00000 0.12909 0.13098 = 0.14794 -0.03966 0.05334 -0.01365 AFIX 137 H17A 2 0.945210 0.711520 0.202840 11.00000 -1.50000 H17B 2 0.859395 0.761707 0.172199 11.00000 -1.50000 H17C 2 0.971988 0.810181 0.174907 11.00000 -1.50000 AFIX 0 C17B 1 0.006676 0.202511 0.679759 11.00000 0.06574 0.12138 = 0.15445 0.01798 -0.04140 -0.02412 AFIX 137 H17D 2 -0.019159 0.226435 0.706493 11.00000 -1.50000 H17E 2 0.085780 0.196546 0.677640 11.00000 -1.50000 H17F 2 -0.019841 0.136065 0.676395 11.00000 -1.50000 AFIX 0 C17C 1 1.073460 0.250771 0.177696 11.00000 0.13678 0.21991 = 0.09512 0.00244 -0.01479 0.02847 AFIX 137 H17G 2 1.087286 0.277548 0.203724 11.00000 -1.50000 H17H 2 1.048499 0.306748 0.159056 11.00000 -1.50000 H17I 2 1.140132 0.216453 0.165946 11.00000 -1.50000 AFIX 0 N21A 4 1.222274 0.782913 0.122012 11.00000 0.09123 0.08049 = 0.09122 -0.01795 0.03047 -0.00869 N21B 4 -0.269254 0.181917 0.622778 11.00000 0.12077 0.06112 = 0.08731 -0.01246 -0.00125 0.00065 N21C 4 1.058000 0.160269 0.280724 11.00000 0.12410 0.18295 = 0.10204 -0.00749 0.00642 0.05130 N22A 4 1.277983 0.754088 0.088427 11.00000 0.08660 0.08263 = 0.11719 -0.02507 0.02168 -0.01567 N22B 4 -0.309407 0.218469 0.587802 11.00000 0.08091 0.09893 = 0.09620 -0.01269 0.00243 -0.00574 N22C 4 1.124454 0.240168 0.281480 11.00000 0.14939 0.20076 = 0.09535 -0.00213 0.02476 0.01408 C23A 1 1.314533 0.838809 0.066896 11.00000 0.08223 0.07626 = 0.11797 -0.00272 0.02880 -0.02184 C23B 1 -0.332395 0.139415 0.566548 11.00000 0.13512 0.06525 = 0.09115 -0.00794 -0.02951 -0.00997 C23C 1 1.082653 0.284346 0.313678 11.00000 0.10732 0.23731 = 0.11357 0.00061 0.02005 0.01857 C24A 1 1.267540 0.928337 0.088240 11.00000 0.08268 0.07969 = 0.10188 -0.02449 0.03443 -0.01655 C24B 1 -0.299480 0.043387 0.588081 11.00000 0.11485 0.07416 = 0.13341 -0.01884 -0.00918 0.01545 C24C 1 0.990894 0.236349 0.334243 11.00000 0.11893 0.19331 = 0.09892 0.02437 0.02841 0.06156 C25A 1 1.220433 0.889750 0.123458 11.00000 0.08765 0.07657 = 0.11292 -0.01374 0.02492 -0.01008 C25B 1 -0.255044 0.074504 0.625450 11.00000 0.07471 0.07620 = 0.11948 -0.02557 -0.00564 -0.00840 C25C 1 0.977216 0.162802 0.313576 11.00000 0.12676 0.18478 = 0.07594 -0.04367 -0.00859 0.03221 C26A 1 1.381036 0.834733 0.028834 11.00000 0.08585 0.10253 = 0.12008 -0.00445 0.03136 0.00232 AFIX 137 H26A 2 1.453447 0.854024 0.033219 11.00000 -1.50000 H26B 2 1.348191 0.881821 0.008359 11.00000 -1.50000 H26C 2 1.386145 0.765616 0.019357 11.00000 -1.50000 AFIX 0 C26B 1 -0.387233 0.151100 0.528630 11.00000 0.18754 0.09565 = 0.09586 -0.01083 0.01625 -0.03994 AFIX 137 H26D 2 -0.458720 0.125084 0.533012 11.00000 -1.50000 H26E 2 -0.344583 0.112966 0.507708 11.00000 -1.50000 H26F 2 -0.395159 0.223083 0.519750 11.00000 -1.50000 AFIX 0 C26C 1 1.139721 0.385674 0.324806 11.00000 0.11536 0.28036 = 0.14775 0.03229 -0.03708 -0.03862 AFIX 137 H26G 2 1.213420 0.383666 0.312266 11.00000 -1.50000 H26H 2 1.141888 0.387330 0.354355 11.00000 -1.50000 H26I 2 1.097937 0.446542 0.314442 11.00000 -1.50000 AFIX 0 C27A 1 1.147840 0.946710 0.157846 11.00000 0.09732 0.11258 = 0.12549 -0.02579 0.02945 -0.00391 AFIX 137 H27A 2 1.189427 0.996599 0.169290 11.00000 -1.50000 H27B 2 1.125586 0.897263 0.179362 11.00000 -1.50000 H27C 2 1.083711 0.981418 0.146107 11.00000 -1.50000 AFIX 0 C27B 1 -0.211896 0.009343 0.660038 11.00000 0.06326 0.14467 = 0.12820 -0.00162 -0.03867 0.01801 AFIX 137 H27D 2 -0.135451 -0.011225 0.653753 11.00000 -1.50000 H27E 2 -0.252401 -0.051131 0.664328 11.00000 -1.50000 H27F 2 -0.219534 0.047642 0.684723 11.00000 -1.50000 AFIX 0 C27C 1 0.892376 0.084034 0.318639 11.00000 0.15992 0.15318 = 0.10503 -0.02179 0.01197 0.03401 AFIX 137 H27G 2 0.914655 0.030553 0.338804 11.00000 -1.50000 H27H 2 0.886069 0.054121 0.292540 11.00000 -1.50000 H27I 2 0.822421 0.117309 0.327796 11.00000 -1.50000 AFIX 0 C31A 1 0.813362 0.618288 0.113397 11.00000 0.05141 0.10686 = 0.10064 -0.00475 0.00648 -0.02099 C31B 1 0.146519 0.347131 0.613130 11.00000 0.05789 0.12472 = 0.11711 -0.02572 0.00025 0.00464 C31C 1 0.865586 0.219906 0.129354 11.00000 0.18412 0.13251 = 0.07969 -0.02096 -0.00660 0.06298 C32A 1 0.746307 0.581391 0.143930 11.00000 0.12415 0.18948 = 0.09856 0.00009 0.00275 0.00572 AFIX 43 H32A 2 0.774252 0.557864 0.169122 11.00000 -1.20000 AFIX 0 C32B 1 0.202872 0.335860 0.575988 11.00000 0.06601 0.11561 = 0.09475 -0.01010 -0.00403 0.00367 AFIX 43 H32B 2 0.162701 0.323627 0.553584 11.00000 -1.20000 AFIX 0 C32C 1 0.895068 0.203651 0.091270 11.00000 0.14986 0.21113 = 0.10189 -0.03753 0.02954 0.07941 AFIX 43 H32C 2 0.946942 0.147627 0.087588 11.00000 -1.20000 AFIX 0 C33A 1 0.629331 0.577719 0.138040 11.00000 0.09315 0.11338 = 0.11655 -0.01514 0.00904 -0.04823 AFIX 43 H33A 2 0.579282 0.563503 0.160226 11.00000 -1.20000 AFIX 0 C33B 1 0.316955 0.341102 0.568473 11.00000 0.04221 0.16041 = 0.12894 -0.01418 0.00001 -0.00475 AFIX 43 H33B 2 0.352129 0.327894 0.542673 11.00000 -1.20000 AFIX 0 C33C 1 0.865224 0.251682 0.056902 11.00000 0.12800 0.18592 = 0.06902 -0.00800 0.01991 0.06270 AFIX 43 H33C 2 0.904715 0.238758 0.031859 11.00000 -1.20000 AFIX 0 C34A 1 0.597514 0.595265 0.100206 11.00000 0.04461 0.09097 = 0.11814 -0.01280 0.00085 -0.00582 C34B 1 0.375051 0.367019 0.601471 11.00000 0.07820 0.09224 = 0.10978 -0.02470 0.00745 -0.00569 C34C 1 0.771847 0.323742 0.058313 11.00000 0.07286 0.11246 = 0.08675 -0.01709 0.00433 0.00208 C35A 1 0.661825 0.633181 0.067273 11.00000 0.06943 0.10657 = 0.13062 -0.00553 -0.00611 -0.00104 AFIX 43 H35A 2 0.634948 0.651197 0.041389 11.00000 -1.20000 AFIX 0 C35B 1 0.322517 0.373708 0.640176 11.00000 0.09300 0.11516 = 0.12583 0.00442 0.00656 -0.00947 AFIX 43 H35B 2 0.361860 0.388176 0.662505 11.00000 -1.20000 AFIX 0 C35C 1 0.737432 0.343132 0.094645 11.00000 0.47962 0.36422 = 0.09691 -0.03458 0.02043 0.31764 AFIX 43 H35C 2 0.686914 0.400102 0.098513 11.00000 -1.20000 AFIX 0 C36A 1 0.776350 0.642874 0.076331 11.00000 0.09490 0.13853 = 0.08519 -0.02281 0.03856 -0.04349 AFIX 43 H36A 2 0.824846 0.667205 0.055258 11.00000 -1.20000 AFIX 0 C36B 1 0.205204 0.358274 0.646592 11.00000 0.07703 0.15099 = 0.12746 -0.02225 0.00901 0.00034 AFIX 43 H36B 2 0.171139 0.356103 0.673213 11.00000 -1.20000 AFIX 0 C36C 1 0.770948 0.283632 0.129736 11.00000 0.40262 0.36947 = 0.11728 -0.05938 -0.04107 0.30603 AFIX 43 H36C 2 0.726820 0.287787 0.154293 11.00000 -1.20000 AFIX 0 C37A 1 0.478125 0.578610 0.093418 11.00000 0.05556 0.07953 = 0.15642 -0.00510 0.02925 -0.00870 C37B 1 0.488846 0.388613 0.591019 11.00000 0.06574 0.08869 = 0.13928 -0.02478 -0.02130 -0.00161 C37C 1 0.730578 0.376827 0.021452 11.00000 0.08661 0.12835 = 0.07863 -0.00994 0.01889 -0.00644 O38A 5 0.408828 0.562952 0.120757 11.00000 0.05746 0.09134 = 0.16574 -0.00279 -0.00313 -0.00678 O38B 5 0.549310 0.399253 0.621427 11.00000 0.07632 0.11548 = 0.12340 -0.03556 0.01909 -0.00294 O38C 5 0.778333 0.362944 -0.012874 11.00000 0.08965 0.10783 = 0.12978 -0.03103 -0.00456 0.01700 O39A 5 0.454626 0.588771 0.054545 11.00000 0.07772 0.08286 = 0.12022 -0.01912 0.01211 -0.00599 O39B 5 0.527970 0.395326 0.555347 11.00000 0.08921 0.07722 = 0.09464 -0.00791 0.00398 0.00662 O39C 5 0.638601 0.431443 0.027342 11.00000 0.10290 0.10971 = 0.12148 -0.03092 0.00670 0.02121 C41A 1 1.290309 1.036254 0.076509 11.00000 0.08443 0.06247 = 0.12328 -0.00200 0.01908 -0.00706 C41B 1 -0.309575 -0.056590 0.576981 11.00000 0.10639 0.07015 = 0.13183 -0.03685 -0.01229 0.00309 C41C 1 0.927746 0.276019 0.372440 11.00000 0.13158 0.09480 = 0.11612 0.00103 0.02669 0.02973 C42A 1 1.383984 1.067371 0.062310 11.00000 0.08372 0.07595 = 0.12681 -0.03213 0.04474 -0.02015 AFIX 43 H42A 2 1.444071 1.018910 0.058754 11.00000 -1.20000 AFIX 0 C42B 1 -0.228387 -0.134162 0.583508 11.00000 0.09788 0.05986 = 0.13403 -0.01676 -0.01113 -0.00101 AFIX 43 H42B 2 -0.164141 -0.116885 0.594427 11.00000 -1.20000 AFIX 0 C42C 1 0.861063 0.365776 0.371922 11.00000 0.17609 0.11425 = 0.14690 0.01661 0.00031 0.05249 AFIX 43 H42C 2 0.862522 0.408019 0.347683 11.00000 -1.20000 AFIX 0 C43A 1 1.397644 1.171704 0.052142 11.00000 0.08168 0.05471 = 0.15736 0.00134 0.02831 -0.01440 AFIX 43 H43A 2 1.465765 1.190430 0.040818 11.00000 -1.20000 AFIX 0 C43B 1 -0.235966 -0.240132 0.574617 11.00000 0.12024 0.06559 = 0.12854 -0.01900 -0.00394 -0.02050 AFIX 43 H43B 2 -0.177938 -0.290077 0.578804 11.00000 -1.20000 AFIX 0 C43C 1 0.793838 0.397142 0.403832 11.00000 0.33725 0.29143 = 0.09769 -0.05806 -0.04159 0.23064 AFIX 43 H43C 2 0.745318 0.455888 0.400634 11.00000 -1.20000 AFIX 0 C44A 1 1.316515 1.245086 0.058117 11.00000 0.06308 0.08500 = 0.10282 -0.01056 0.02421 0.00116 C44B 1 -0.334557 -0.265366 0.559338 11.00000 0.09768 0.05211 = 0.09572 -0.00670 -0.00656 0.00578 C44C 1 0.796619 0.341486 0.441999 11.00000 0.12229 0.07180 = 0.08201 -0.01250 0.00061 0.00303 C45A 1 1.217722 1.209574 0.073045 11.00000 0.11226 0.09732 = 0.09765 -0.02798 0.01806 -0.02627 AFIX 43 H45A 2 1.159415 1.258945 0.078362 11.00000 -1.20000 AFIX 0 C45B 1 -0.412664 -0.187900 0.553578 11.00000 0.11694 0.06489 = 0.11747 -0.01942 -0.02173 0.00528 AFIX 43 H45B 2 -0.477825 -0.204978 0.543298 11.00000 -1.20000 AFIX 0 C45C 1 0.871172 0.257800 0.443171 11.00000 0.10913 0.13529 = 0.09343 -0.00355 -0.00265 0.05711 AFIX 43 H45C 2 0.881071 0.221920 0.468554 11.00000 -1.20000 AFIX 0 C46A 1 1.198071 1.109688 0.080625 11.00000 0.06291 0.09145 = 0.12050 -0.03103 0.03283 -0.01281 AFIX 43 H46A 2 1.127644 1.089771 0.088176 11.00000 -1.20000 AFIX 0 C46B 1 -0.405915 -0.086568 0.561315 11.00000 0.10200 0.05432 = 0.14065 -0.01730 -0.02298 -0.00555 AFIX 43 H46B 2 -0.464472 -0.037803 0.556275 11.00000 -1.20000 AFIX 0 C46C 1 0.933014 0.223197 0.408685 11.00000 0.11603 0.12754 = 0.10740 -0.00646 0.00723 0.01920 AFIX 43 H46C 2 0.978788 0.162319 0.410864 11.00000 -1.20000 AFIX 0 C47A 1 1.340160 1.355490 0.052115 11.00000 0.09222 0.05880 = 0.10973 0.00266 0.02321 -0.02032 C47B 1 -0.347288 -0.372426 0.552357 11.00000 0.09388 0.08710 = 0.10113 -0.02110 -0.00911 -0.02195 C47C 1 0.738341 0.377096 0.477541 11.00000 0.04980 0.09925 = 0.09101 -0.00172 0.00763 -0.00353 O48A 5 1.416354 1.372330 0.028765 11.00000 0.10869 0.08172 = 0.13440 -0.02475 0.01956 -0.01907 O48B 5 -0.288838 -0.446983 0.566023 11.00000 0.08494 0.11159 = 0.11514 -0.00940 -0.00643 0.00755 O48C 5 0.652330 0.436962 0.471921 11.00000 0.06667 0.12675 = 0.13182 -0.03436 -0.01051 0.01164 O49A 5 1.267735 1.427006 0.066052 11.00000 0.07462 0.12559 = 0.12630 -0.02622 0.02213 -0.01308 O49B 5 -0.427649 -0.385704 0.528292 11.00000 0.09859 0.09396 = 0.10427 -0.02097 0.00730 -0.00151 O49C 5 0.771891 0.353565 0.512919 11.00000 0.09983 0.08562 = 0.11529 -0.02049 0.02172 0.01768 O60 5 0.834821 0.931642 0.034180 11.00000 0.22848 C61 1 0.853533 0.930087 0.077125 11.00000 0.16406 AFIX 23 H61A 2 0.825517 0.868924 0.091378 11.00000 -1.20000 H61B 2 0.816006 0.990816 0.089448 11.00000 -1.20000 AFIX 0 C62 1 0.970253 0.929164 0.080826 11.00000 0.11166 AFIX 23 H62A 2 0.994821 0.998424 0.076681 11.00000 -1.20000 H62B 2 0.990642 0.900158 0.107779 11.00000 -1.20000 AFIX 0 C63 1 1.013577 0.867320 0.049816 11.00000 0.12512 AFIX 23 H63A 2 1.025802 0.796477 0.060836 11.00000 -1.20000 H63B 2 1.083959 0.890513 0.038998 11.00000 -1.20000 AFIX 0 C64 1 0.933332 0.871822 0.014339 11.00000 0.12927 AFIX 23 H64A 2 0.962471 0.908185 -0.010506 11.00000 -1.20000 H64B 2 0.916401 0.803183 0.007696 11.00000 -1.20000 AFIX 0 O65 5 -0.029608 0.117584 0.548635 11.00000 0.20395 C66 1 0.054188 0.128174 0.513693 11.00000 0.11379 AFIX 23 H66A 2 0.066848 0.200337 0.507278 11.00000 -1.20000 H66B 2 0.031534 0.098610 0.489089 11.00000 -1.20000 AFIX 0 C67 1 0.154991 0.069327 0.529083 11.00000 0.13163 AFIX 23 H67A 2 0.218332 0.110020 0.524708 11.00000 -1.20000 H67B 2 0.170803 0.004948 0.515220 11.00000 -1.20000 AFIX 0 C68 1 0.125589 0.048467 0.575793 11.00000 0.15730 AFIX 23 H68A 2 0.163396 -0.015810 0.585922 11.00000 -1.20000 H68B 2 0.145519 0.104528 0.591637 11.00000 -1.20000 AFIX 0 C69 1 0.015416 0.042236 0.578662 11.00000 0.09694 AFIX 23 H69A 2 -0.014800 0.057256 0.606362 11.00000 -1.20000 H69B 2 -0.002105 -0.026749 0.572741 11.00000 -1.20000 AFIX 0 SAME O60 > C64 O70 5 0.447966 0.294781 0.317777 10.50000 0.21908 C71 1 0.454218 0.379687 0.341792 10.50000 0.11778 AFIX 23 H71A 2 0.392735 0.384662 0.362404 10.50000 -1.20000 H71B 2 0.452706 0.443288 0.324476 10.50000 -1.20000 AFIX 0 C72 1 0.557963 0.362505 0.361777 10.50000 0.09347 AFIX 23 H72A 2 0.610262 0.409885 0.349740 10.50000 -1.20000 H72B 2 0.546450 0.373005 0.391233 10.50000 -1.20000 AFIX 0 C73 1 0.596373 0.261711 0.355207 10.50000 0.14951 AFIX 23 H73A 2 0.603137 0.224495 0.381890 10.50000 -1.20000 H73B 2 0.669486 0.261510 0.341416 10.50000 -1.20000 AFIX 0 C74 1 0.523937 0.203592 0.329322 10.50000 0.12186 AFIX 23 H74A 2 0.564473 0.174080 0.305408 10.50000 -1.20000 H74B 2 0.486479 0.150381 0.345598 10.50000 -1.20000 AFIX 0 SAME O60 > C64 O75 5 0.712186 0.491530 0.256354 10.50000 0.16976 C76 1 0.678455 0.396800 0.245594 10.50000 0.13818 AFIX 23 H76A 2 0.662539 0.398877 0.216592 10.50000 -1.20000 H76B 2 0.613696 0.378182 0.262529 10.50000 -1.20000 AFIX 0 C77 1 0.774721 0.323835 0.253958 10.50000 0.11160 AFIX 23 H77A 2 0.772309 0.298862 0.282809 10.50000 -1.20000 H77B 2 0.778115 0.265110 0.236550 10.50000 -1.20000 AFIX 0 C78 1 0.862023 0.381622 0.244571 10.50000 0.08802 AFIX 23 H78A 2 0.888612 0.371928 0.216020 10.50000 -1.20000 H78B 2 0.921079 0.357033 0.262124 10.50000 -1.20000 AFIX 0 C79 1 0.833312 0.498506 0.250333 10.50000 0.12277 AFIX 23 H79A 2 0.864572 0.522278 0.274499 10.50000 -1.20000 H79B 2 0.854061 0.541126 0.225899 10.50000 -1.20000 AFIX 0 HKLF 4 REM tri_a.res in P1 New: P-1 REM R1 = 0.2041 for 7600 Fo > 4sig(Fo) and 0.2796 for all 27046 data REM 1014 parameters refined using 39 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.374, deepest hole -1.332, 1-sigma level 0.144 Q1 1 0.4425 0.7237 0.0724 11.00000 0.05 1.37 Q2 1 -0.1381 0.5333 0.5729 11.00000 0.05 1.35 Q3 1 -0.4563 0.2637 0.5637 11.00000 0.05 1.25 Q4 1 0.6622 0.6373 0.0040 11.00000 0.05 1.15 Q5 1 1.1186 0.4539 0.0672 11.00000 0.05 1.02 Q6 1 -0.3405 -0.3665 0.5036 11.00000 0.05 0.99 Q7 1 0.1867 0.2217 0.4984 11.00000 0.05 0.77 Q8 1 0.8165 0.7692 0.0037 11.00000 0.05 0.67 Q9 1 1.0986 0.7833 0.1232 11.00000 0.05 0.66 Q10 1 0.9906 0.3363 0.4302 11.00000 0.05 0.65 Q11 1 0.3545 0.3718 0.3556 11.00000 0.05 0.64 Q12 1 -0.1386 -0.3151 0.5644 11.00000 0.05 0.62 Q13 1 0.4999 0.4986 0.4644 11.00000 0.05 0.62 Q14 1 0.8998 0.5765 0.2510 11.00000 0.05 0.62 Q15 1 0.7594 0.1767 0.4914 11.00000 0.05 0.61 Q16 1 1.1076 0.3422 0.1706 11.00000 0.05 0.60 Q17 1 0.6741 0.5268 0.5637 11.00000 0.05 0.60 Q18 1 0.8582 0.3777 0.2148 11.00000 0.05 0.58 Q19 1 0.7826 0.5594 0.2461 11.00000 0.05 0.58 Q20 1 0.4633 0.4652 0.3051 11.00000 0.05 0.56 ; _shelx_res_checksum 74887 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 0.5000 0.5000 0.0000 0.0876(6) Uani 1 2 d S . P C1A C 1.1824(7) 0.7106(8) 0.1506(3) 0.092(3) Uani 1 1 d . . . H1A1 H 1.1607 0.7439 0.1763 0.110 Uiso 1 1 calc R U . H1A2 H 1.2410 0.6575 0.1562 0.110 Uiso 1 1 calc R U . C1B C -0.2362(6) 0.2464(8) 0.6523(3) 0.086(2) Uani 1 1 d . . . H1B1 H -0.2215 0.2050 0.6776 0.104 Uiso 1 1 calc R U . H1B2 H -0.2963 0.2978 0.6589 0.104 Uiso 1 1 calc R U . C1C C 1.0765(16) 0.0933(14) 0.2490(3) 0.194(9) Uani 1 1 d . . . H1C1 H 1.0754 0.0231 0.2609 0.233 Uiso 1 1 calc R U . H1C2 H 1.1500 0.1010 0.2364 0.233 Uiso 1 1 calc R U . Mn2 Mn 0.27701(10) 0.58306(11) 0.06922(4) 0.0867(5) Uani 1 1 d . . . Mn3 Mn 0.5000 0.5000 0.5000 0.0902(6) Uani 1 2 d S . P Mn4 Mn 0.69828(11) 0.39514(11) 0.56974(4) 0.0881(5) Uani 1 1 d . . . N11A N 1.0884(5) 0.6615(5) 0.1373(2) 0.0750(17) Uani 1 1 d . . . N11B N -0.1346(6) 0.3012(5) 0.6377(2) 0.0793(18) Uani 1 1 d . . . N11C N 0.9997(10) 0.1059(11) 0.2164(3) 0.137(4) Uani 1 1 d . . . N12A N 1.1134(5) 0.6003(6) 0.1035(2) 0.089(2) Uani 1 1 d . . . N12B N -0.1518(7) 0.3688(7) 0.6031(2) 0.101(2) Uani 1 1 d . . . N12C N 0.9142(13) 0.0387(13) 0.2210(4) 0.175(6) Uani 1 1 d . . . C13A C 1.0229(7) 0.5750(8) 0.0931(3) 0.095(3) Uani 1 1 d . . . C13B C -0.0466(7) 0.3946(8) 0.5912(3) 0.095(3) Uani 1 1 d . . . C13C C 0.8541(15) 0.0799(15) 0.1878(5) 0.152(6) Uani 1 1 d . . . C14A C 0.9304(5) 0.6207(7) 0.1191(3) 0.091(3) Uani 1 1 d . . . C14B C 0.0309(7) 0.3439(8) 0.6178(3) 0.092(3) Uani 1 1 d . . . C14C C 0.9072(19) 0.1662(15) 0.1650(4) 0.171(8) Uani 1 1 d . . . C15A C 0.9847(7) 0.6826(8) 0.1447(3) 0.095(3) Uani 1 1 d . . . C15B C -0.0347(8) 0.2774(8) 0.6469(3) 0.093(3) Uani 1 1 d . . . C15C C 0.9825(16) 0.1715(13) 0.1848(4) 0.145(6) Uani 1 1 d . . . C16A C 1.0098(8) 0.5103(10) 0.0586(4) 0.132(5) Uani 1 1 d . . . H16A H 1.0153 0.5512 0.0330 0.199 Uiso 1 1 calc R U . H16B H 0.9390 0.4826 0.0619 0.199 Uiso 1 1 calc R U . H16C H 1.0666 0.4544 0.0582 0.199 Uiso 1 1 calc R U . C16B C -0.0279(9) 0.4674(9) 0.5583(3) 0.113(3) Uani 1 1 d . . . H16D H -0.0187 0.4330 0.5327 0.170 Uiso 1 1 calc R U . H16E H 0.0375 0.5009 0.5624 0.170 Uiso 1 1 calc R U . H16F H -0.0897 0.5182 0.5574 0.170 Uiso 1 1 calc R U . C16C C 0.7628(16) 0.0211(15) 0.1803(7) 0.199(8) Uani 1 1 d . . . H16G H 0.7824 -0.0211 0.1571 0.299 Uiso 1 1 calc R U . H16H H 0.6998 0.0677 0.1744 0.299 Uiso 1 1 calc R U . H16I H 0.7453 -0.0224 0.2045 0.299 Uiso 1 1 calc R U . C17A C 0.9364(10) 0.7467(10) 0.1762(4) 0.137(5) Uani 1 1 d . . . H17A H 0.9452 0.7115 0.2028 0.206 Uiso 1 1 calc R U . H17B H 0.8594 0.7617 0.1722 0.206 Uiso 1 1 calc R U . H17C H 0.9720 0.8102 0.1749 0.206 Uiso 1 1 calc R U . C17B C 0.0067(8) 0.2025(9) 0.6798(3) 0.112(3) Uani 1 1 d . . . H17D H -0.0192 0.2264 0.7065 0.168 Uiso 1 1 calc R U . H17E H 0.0858 0.1965 0.6776 0.168 Uiso 1 1 calc R U . H17F H -0.0198 0.1361 0.6764 0.168 Uiso 1 1 calc R U . C17C C 1.0735(13) 0.2508(14) 0.1777(4) 0.153(6) Uani 1 1 d . . . H17G H 1.0873 0.2775 0.2037 0.230 Uiso 1 1 calc R U . H17H H 1.0485 0.3067 0.1591 0.230 Uiso 1 1 calc R U . H17I H 1.1401 0.2165 0.1659 0.230 Uiso 1 1 calc R U . N21A N 1.2223(6) 0.7829(6) 0.1220(2) 0.089(2) Uani 1 1 d . . . N21B N -0.2693(7) 0.1819(5) 0.6228(2) 0.090(2) Uani 1 1 d . . . N21C N 1.0580(10) 0.1603(12) 0.2807(3) 0.141(4) Uani 1 1 d . . . N22A N 1.2780(6) 0.7541(6) 0.0884(2) 0.095(2) Uani 1 1 d . . . N22B N -0.3094(6) 0.2185(6) 0.5878(2) 0.092(2) Uani 1 1 d . . . N22C N 1.1245(11) 0.2402(12) 0.2815(3) 0.152(4) Uani 1 1 d . . . C23A C 1.3145(7) 0.8388(7) 0.0669(3) 0.093(3) Uani 1 1 d . . . C23B C -0.3324(9) 0.1394(7) 0.5665(3) 0.096(3) Uani 1 1 d . . . C23C C 1.0827(12) 0.2843(15) 0.3137(4) 0.156(6) Uani 1 1 d . . . C24A C 1.2675(7) 0.9283(7) 0.0882(3) 0.089(3) Uani 1 1 d . . . C24B C -0.2995(9) 0.0434(8) 0.5881(3) 0.108(3) Uani 1 1 d . . . C24C C 0.9909(11) 0.2363(14) 0.3342(4) 0.144(6) Uani 1 1 d . . . C25A C 1.2204(8) 0.8897(7) 0.1235(3) 0.093(3) Uani 1 1 d . . . C25B C -0.2550(7) 0.0745(7) 0.6255(3) 0.089(2) Uani 1 1 d . . . C25C C 0.9772(12) 0.1628(14) 0.3136(3) 0.130(5) Uani 1 1 d . . . C26A C 1.3810(8) 0.8347(8) 0.0288(3) 0.105(3) Uani 1 1 d . . . H26A H 1.4534 0.8540 0.0332 0.158 Uiso 1 1 calc R U . H26B H 1.3482 0.8818 0.0084 0.158 Uiso 1 1 calc R U . H26C H 1.3861 0.7656 0.0194 0.158 Uiso 1 1 calc R U . C26B C -0.3872(11) 0.1511(9) 0.5286(3) 0.126(4) Uani 1 1 d . . . H26D H -0.4587 0.1251 0.5330 0.189 Uiso 1 1 calc R U . H26E H -0.3446 0.1130 0.5077 0.189 Uiso 1 1 calc R U . H26F H -0.3952 0.2231 0.5197 0.189 Uiso 1 1 calc R U . C26C C 1.1397(13) 0.3857(17) 0.3248(5) 0.180(7) Uani 1 1 d . . . H26G H 1.2134 0.3837 0.3123 0.270 Uiso 1 1 calc R U . H26H H 1.1419 0.3873 0.3544 0.270 Uiso 1 1 calc R U . H26I H 1.0979 0.4465 0.3144 0.270 Uiso 1 1 calc R U . C27A C 1.1478(9) 0.9467(9) 0.1578(3) 0.113(3) Uani 1 1 d . . . H27A H 1.1894 0.9966 0.1693 0.169 Uiso 1 1 calc R U . H27B H 1.1256 0.8973 0.1794 0.169 Uiso 1 1 calc R U . H27C H 1.0837 0.9814 0.1461 0.169 Uiso 1 1 calc R U . C27B C -0.2119(8) 0.0093(9) 0.6600(3) 0.112(3) Uani 1 1 d . . . H27D H -0.1355 -0.0112 0.6538 0.168 Uiso 1 1 calc R U . H27E H -0.2524 -0.0511 0.6643 0.168 Uiso 1 1 calc R U . H27F H -0.2195 0.0476 0.6847 0.168 Uiso 1 1 calc R U . C27C C 0.8924(13) 0.0840(12) 0.3186(4) 0.142(5) Uani 1 1 d . . . H27G H 0.9147 0.0306 0.3388 0.214 Uiso 1 1 calc R U . H27H H 0.8861 0.0541 0.2925 0.214 Uiso 1 1 calc R U . H27I H 0.8224 0.1173 0.3278 0.214 Uiso 1 1 calc R U . C31A C 0.8134(6) 0.6183(8) 0.1134(3) 0.086(2) Uani 1 1 d . . . C31B C 0.1465(7) 0.3471(9) 0.6131(3) 0.100(3) Uani 1 1 d . . . C31C C 0.8656(12) 0.2199(10) 0.1294(3) 0.136(5) Uani 1 1 d . . . C32A C 0.7463(11) 0.5814(12) 0.1439(4) 0.139(5) Uani 1 1 d . . . H32A H 0.7743 0.5579 0.1691 0.167 Uiso 1 1 calc R U . C32B C 0.2029(7) 0.3359(8) 0.5760(3) 0.093(3) Uani 1 1 d . . . H32B H 0.1627 0.3236 0.5536 0.111 Uiso 1 1 calc R U . C32C C 0.8951(11) 0.2037(13) 0.0913(4) 0.160(6) Uani 1 1 d . . . H32C H 0.9469 0.1476 0.0876 0.192 Uiso 1 1 calc R U . C33A C 0.6293(9) 0.5777(9) 0.1380(4) 0.106(3) Uani 1 1 d . . . H33A H 0.5793 0.5635 0.1602 0.127 Uiso 1 1 calc R U . C33B C 0.3170(7) 0.3411(9) 0.5685(3) 0.111(3) Uani 1 1 d . . . H33B H 0.3521 0.3279 0.5427 0.133 Uiso 1 1 calc R U . C33C C 0.8652(10) 0.2517(11) 0.0569(3) 0.133(5) Uani 1 1 d . . . H33C H 0.9047 0.2388 0.0319 0.160 Uiso 1 1 calc R U . C34A C 0.5975(6) 0.5953(7) 0.1002(3) 0.085(2) Uani 1 1 d . . . C34B C 0.3751(8) 0.3670(8) 0.6015(3) 0.093(3) Uani 1 1 d . . . C34C C 0.7718(7) 0.3237(8) 0.0583(3) 0.091(3) Uani 1 1 d . . . C35A C 0.6618(8) 0.6332(8) 0.0673(3) 0.103(3) Uani 1 1 d . . . H35A H 0.6349 0.6512 0.0414 0.123 Uiso 1 1 calc R U . C35B C 0.3225(9) 0.3737(9) 0.6402(4) 0.112(3) Uani 1 1 d . . . H35B H 0.3619 0.3882 0.6625 0.135 Uiso 1 1 calc R U . C35C C 0.737(2) 0.343(2) 0.0946(5) 0.33(2) Uani 1 1 d . . . H35C H 0.6869 0.4001 0.0985 0.401 Uiso 1 1 calc R U . C36A C 0.7764(8) 0.6429(9) 0.0763(3) 0.106(3) Uani 1 1 d . . . H36A H 0.8248 0.6672 0.0553 0.127 Uiso 1 1 calc R U . C36B C 0.2052(9) 0.3583(10) 0.6466(4) 0.119(4) Uani 1 1 d . . . H36B H 0.1711 0.3561 0.6732 0.143 Uiso 1 1 calc R U . C36C C 0.771(2) 0.284(2) 0.1297(5) 0.31(2) Uani 1 1 d . . . H36C H 0.7268 0.2878 0.1543 0.375 Uiso 1 1 calc R U . C37A C 0.4781(7) 0.5786(7) 0.0934(4) 0.099(3) Uani 1 1 d . . . C37B C 0.4888(8) 0.3886(8) 0.5910(4) 0.097(3) Uani 1 1 d . . . C37C C 0.7306(8) 0.3768(9) 0.0215(3) 0.099(3) Uani 1 1 d . . . O38A O 0.4088(5) 0.5630(5) 0.1208(2) 0.105(2) Uani 1 1 d . . . O38B O 0.5493(5) 0.3993(5) 0.6214(2) 0.105(2) Uani 1 1 d . . . O38C O 0.7783(6) 0.3629(6) -0.0129(2) 0.110(2) Uani 1 1 d . . . O39A O 0.4546(5) 0.5888(5) 0.0545(2) 0.0939(17) Uani 1 1 d . . . O39B O 0.5280(5) 0.3953(4) 0.55535(19) 0.0881(16) Uani 1 1 d . . . O39C O 0.6386(6) 0.4314(6) 0.0273(2) 0.113(2) Uani 1 1 d . . . C41A C 1.2903(7) 1.0363(7) 0.0765(3) 0.091(3) Uani 1 1 d . . . C41B C -0.3096(9) -0.0566(7) 0.5770(3) 0.102(3) Uani 1 1 d . . . C41C C 0.9277(10) 0.2760(9) 0.3724(4) 0.118(4) Uani 1 1 d . . . C42A C 1.3840(7) 1.0674(7) 0.0623(3) 0.096(3) Uani 1 1 d . . . H42A H 1.4441 1.0189 0.0588 0.115 Uiso 1 1 calc R U . C42B C -0.2284(8) -0.1342(7) 0.5835(3) 0.097(3) Uani 1 1 d . . . H42B H -0.1641 -0.1169 0.5944 0.116 Uiso 1 1 calc R U . C42C C 0.8611(13) 0.3658(11) 0.3719(4) 0.151(5) Uani 1 1 d . . . H42C H 0.8625 0.4080 0.3477 0.181 Uiso 1 1 calc R U . C43A C 1.3976(8) 1.1717(7) 0.0521(3) 0.099(3) Uani 1 1 d . . . H43A H 1.4658 1.1904 0.0408 0.119 Uiso 1 1 calc R U . C43B C -0.2360(10) -0.2401(7) 0.5746(3) 0.104(3) Uani 1 1 d . . . H43B H -0.1779 -0.2901 0.5788 0.124 Uiso 1 1 calc R U . C43C C 0.7938(18) 0.3971(16) 0.4038(4) 0.253(14) Uani 1 1 d . . . H43C H 0.7453 0.4559 0.4006 0.304 Uiso 1 1 calc R U . C44A C 1.3165(7) 1.2451(7) 0.0581(3) 0.085(2) Uani 1 1 d . . . C44B C -0.3346(8) -0.2654(6) 0.5593(3) 0.082(2) Uani 1 1 d . . . C44C C 0.7966(9) 0.3415(7) 0.4420(3) 0.093(3) Uani 1 1 d . . . C45A C 1.2177(9) 1.2096(8) 0.0730(3) 0.102(3) Uani 1 1 d . . . H45A H 1.1594 1.2589 0.0784 0.122 Uiso 1 1 calc R U . C45B C -0.4127(9) -0.1879(7) 0.5536(3) 0.099(3) Uani 1 1 d . . . H45B H -0.4778 -0.2050 0.5433 0.119 Uiso 1 1 calc R U . C45C C 0.8712(9) 0.2578(9) 0.4432(3) 0.117(4) Uani 1 1 d . . . H45C H 0.8811 0.2219 0.4686 0.140 Uiso 1 1 calc R U . C46A C 1.1981(7) 1.1097(7) 0.0806(3) 0.092(3) Uani 1 1 d . . . H46A H 1.1276 1.0898 0.0882 0.110 Uiso 1 1 calc R U . C46B C -0.4059(9) -0.0866(7) 0.5613(3) 0.098(3) Uani 1 1 d . . . H46B H -0.4645 -0.0378 0.5563 0.117 Uiso 1 1 calc R U . C46C C 0.9330(9) 0.2232(10) 0.4087(3) 0.119(4) Uani 1 1 d . . . H46C H 0.9788 0.1623 0.4109 0.143 Uiso 1 1 calc R U . C47A C 1.3402(8) 1.3555(6) 0.0521(3) 0.088(3) Uani 1 1 d . . . C47B C -0.3473(9) -0.3724(8) 0.5524(3) 0.092(3) Uani 1 1 d . . . C47C C 0.7383(6) 0.3771(7) 0.4775(3) 0.081(2) Uani 1 1 d . . . O48A O 1.4164(6) 1.3723(5) 0.0288(2) 0.108(2) Uani 1 1 d . . . O48B O -0.2888(6) -0.4470(6) 0.5660(2) 0.1046(19) Uani 1 1 d . . . O48C O 0.6523(5) 0.4370(6) 0.4719(2) 0.108(2) Uani 1 1 d . . . O49A O 1.2677(5) 1.4270(6) 0.0661(2) 0.109(2) Uani 1 1 d . . . O49B O -0.4276(6) -0.3857(5) 0.52829(19) 0.0993(18) Uani 1 1 d . . . O49C O 0.7719(6) 0.3536(5) 0.5129(2) 0.1024(19) Uani 1 1 d . . . O60 O 0.8348(11) 0.9316(12) 0.0342(4) 0.228(6) Uiso 1 1 d D . . C61 C 0.8535(11) 0.9301(13) 0.0771(4) 0.164(5) Uiso 1 1 d D . . H61A H 0.8255 0.8689 0.0914 0.197 Uiso 1 1 calc R U . H61B H 0.8160 0.9908 0.0894 0.197 Uiso 1 1 calc R U . C62 C 0.9703(9) 0.9292(9) 0.0808(3) 0.112(3) Uiso 1 1 d D . . H62A H 0.9948 0.9984 0.0767 0.134 Uiso 1 1 calc R U . H62B H 0.9906 0.9002 0.1078 0.134 Uiso 1 1 calc R U . C63 C 1.0136(9) 0.8673(10) 0.0498(3) 0.125(4) Uiso 1 1 d D . . H63A H 1.0258 0.7965 0.0608 0.150 Uiso 1 1 calc R U . H63B H 1.0840 0.8905 0.0390 0.150 Uiso 1 1 calc R U . C64 C 0.9333(9) 0.8718(10) 0.0143(3) 0.129(4) Uiso 1 1 d D . . H64A H 0.9625 0.9082 -0.0105 0.155 Uiso 1 1 calc R U . H64B H 0.9164 0.8032 0.0077 0.155 Uiso 1 1 calc R U . O65 O -0.0296(10) 0.1176(10) 0.5486(4) 0.204(5) Uiso 1 1 d D . . C66 C 0.0542(9) 0.1282(9) 0.5137(3) 0.114(3) Uiso 1 1 d D . . H66A H 0.0668 0.2003 0.5073 0.137 Uiso 1 1 calc R U . H66B H 0.0315 0.0986 0.4891 0.137 Uiso 1 1 calc R U . C67 C 0.1550(10) 0.0693(10) 0.5291(3) 0.132(4) Uiso 1 1 d D . . H67A H 0.2183 0.1100 0.5247 0.158 Uiso 1 1 calc R U . H67B H 0.1708 0.0049 0.5152 0.158 Uiso 1 1 calc R U . C68 C 0.1256(13) 0.0485(13) 0.5758(4) 0.157(5) Uiso 1 1 d D . . H68A H 0.1634 -0.0158 0.5859 0.189 Uiso 1 1 calc R U . H68B H 0.1455 0.1045 0.5916 0.189 Uiso 1 1 calc R U . C69 C 0.0154(8) 0.0422(8) 0.5787(3) 0.097(3) Uiso 1 1 d D . . H69A H -0.0148 0.0573 0.6064 0.116 Uiso 1 1 calc R U . H69B H -0.0021 -0.0267 0.5727 0.116 Uiso 1 1 calc R U . O70 O 0.448(2) 0.2948(18) 0.3178(7) 0.219(10) Uiso 0.5 1 d D . P C71 C 0.4542(16) 0.3797(14) 0.3418(7) 0.118(7) Uiso 0.5 1 d D . P H71A H 0.3927 0.3847 0.3624 0.141 Uiso 0.5 1 calc R U P H71B H 0.4527 0.4433 0.3245 0.141 Uiso 0.5 1 calc R U P C72 C 0.5580(14) 0.3625(14) 0.3618(5) 0.093(5) Uiso 0.5 1 d D . P H72A H 0.6103 0.4099 0.3497 0.112 Uiso 0.5 1 calc R U P H72B H 0.5465 0.3730 0.3912 0.112 Uiso 0.5 1 calc R U P C73 C 0.5964(19) 0.2617(17) 0.3552(8) 0.150(9) Uiso 0.5 1 d D . P H73A H 0.6031 0.2245 0.3819 0.179 Uiso 0.5 1 calc R U P H73B H 0.6695 0.2615 0.3414 0.179 Uiso 0.5 1 calc R U P C74 C 0.5239(18) 0.2036(14) 0.3293(7) 0.122(7) Uiso 0.5 1 d D . P H74A H 0.5645 0.1741 0.3054 0.146 Uiso 0.5 1 calc R U P H74B H 0.4865 0.1504 0.3456 0.146 Uiso 0.5 1 calc R U P O75 O 0.7122(15) 0.4915(15) 0.2564(6) 0.170(7) Uiso 0.5 1 d D . P C76 C 0.6785(16) 0.3968(17) 0.2456(8) 0.138(8) Uiso 0.5 1 d D . P H76A H 0.6625 0.3989 0.2166 0.166 Uiso 0.5 1 calc R U P H76B H 0.6137 0.3782 0.2625 0.166 Uiso 0.5 1 calc R U P C77 C 0.7747(15) 0.3238(13) 0.2540(7) 0.112(6) Uiso 0.5 1 d D . P H77A H 0.7723 0.2989 0.2828 0.134 Uiso 0.5 1 calc R U P H77B H 0.7781 0.2651 0.2365 0.134 Uiso 0.5 1 calc R U P C78 C 0.8620(13) 0.3816(12) 0.2446(5) 0.088(5) Uiso 0.5 1 d D . P H78A H 0.8886 0.3719 0.2160 0.106 Uiso 0.5 1 calc R U P H78B H 0.9211 0.3570 0.2621 0.106 Uiso 0.5 1 calc R U P C79 C 0.8333(16) 0.4985(14) 0.2503(7) 0.123(7) Uiso 0.5 1 d D . P H79A H 0.8646 0.5223 0.2745 0.147 Uiso 0.5 1 calc R U P H79B H 0.8541 0.5411 0.2259 0.147 Uiso 0.5 1 calc R U P 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 0.0697(12) 0.0800(13) 0.1115(14) -0.0105(10) 0.0117(10) -0.0069(9) C1A 0.071(5) 0.110(7) 0.095(6) -0.040(5) 0.011(4) -0.007(5) C1B 0.058(5) 0.110(7) 0.088(5) -0.001(5) 0.008(4) 0.000(4) C1C 0.26(2) 0.236(19) 0.062(6) -0.003(8) -0.007(9) 0.110(15) Mn2 0.0675(8) 0.0841(10) 0.1078(10) -0.0145(7) 0.0052(7) -0.0051(6) Mn3 0.0746(12) 0.0866(14) 0.1091(14) -0.0195(10) 0.0012(10) -0.0005(9) Mn4 0.0766(9) 0.0877(10) 0.0985(9) -0.0161(7) 0.0077(7) -0.0013(7) N11A 0.039(3) 0.094(5) 0.094(4) -0.005(4) 0.001(3) -0.023(3) N11B 0.080(5) 0.073(4) 0.089(5) -0.016(3) -0.011(3) -0.016(3) N11C 0.123(9) 0.191(12) 0.086(7) -0.035(7) 0.005(6) 0.065(8) N12A 0.040(4) 0.136(7) 0.091(4) -0.012(4) 0.015(3) -0.021(4) N12B 0.105(6) 0.113(7) 0.088(5) -0.041(5) 0.004(4) -0.012(5) N12C 0.137(11) 0.210(15) 0.159(11) -0.017(10) 0.019(9) 0.078(10) C13A 0.059(5) 0.121(8) 0.108(6) -0.008(5) 0.010(5) -0.028(5) C13B 0.043(5) 0.120(8) 0.121(7) -0.016(6) -0.002(5) 0.004(4) C13C 0.150(14) 0.172(15) 0.121(10) 0.021(10) -0.004(9) 0.037(11) C14A 0.018(3) 0.104(7) 0.154(7) 0.000(6) -0.008(4) -0.024(4) C14B 0.056(5) 0.112(8) 0.104(6) -0.009(5) 0.005(4) 0.006(4) C14C 0.234(19) 0.191(17) 0.074(8) -0.042(10) -0.026(11) 0.095(14) C15A 0.064(6) 0.114(8) 0.105(6) -0.007(5) -0.003(5) 0.005(5) C15B 0.071(6) 0.092(7) 0.115(7) -0.007(5) -0.010(5) 0.003(5) C15C 0.175(16) 0.190(15) 0.056(7) -0.021(8) -0.007(8) 0.072(13) C16A 0.073(7) 0.151(11) 0.181(10) -0.095(9) -0.032(7) 0.023(6) C16B 0.087(7) 0.114(9) 0.137(8) 0.026(7) 0.000(6) -0.025(6) C16C 0.161(17) 0.147(16) 0.29(2) -0.027(14) -0.026(16) -0.006(12) C17A 0.129(10) 0.131(10) 0.148(9) -0.040(8) 0.053(8) -0.014(7) C17B 0.066(6) 0.121(9) 0.154(9) 0.018(7) -0.041(6) -0.024(5) C17C 0.137(12) 0.220(18) 0.095(8) 0.002(9) -0.015(7) 0.028(12) N21A 0.091(5) 0.080(5) 0.091(4) -0.018(4) 0.030(4) -0.009(4) N21B 0.121(6) 0.061(4) 0.087(5) -0.012(3) -0.001(4) 0.001(4) N21C 0.124(9) 0.183(13) 0.102(7) -0.007(7) 0.006(6) 0.051(8) N22A 0.087(5) 0.083(5) 0.117(5) -0.025(4) 0.022(4) -0.016(4) N22B 0.081(5) 0.099(6) 0.096(5) -0.013(4) 0.002(4) -0.006(4) N22C 0.149(10) 0.201(14) 0.095(7) -0.002(7) 0.025(7) 0.014(9) C23A 0.082(6) 0.076(6) 0.118(7) -0.003(5) 0.029(5) -0.022(5) C23B 0.135(9) 0.065(6) 0.091(6) -0.008(4) -0.030(5) -0.010(5) C23C 0.107(10) 0.24(2) 0.114(9) 0.001(10) 0.020(8) 0.019(11) C24A 0.083(6) 0.080(6) 0.102(6) -0.024(5) 0.034(5) -0.017(4) C24B 0.115(8) 0.074(6) 0.133(8) -0.019(6) -0.009(6) 0.015(5) C24C 0.119(10) 0.193(15) 0.099(8) 0.024(9) 0.028(7) 0.062(9) C25A 0.088(6) 0.077(6) 0.113(7) -0.014(5) 0.025(5) -0.010(5) C25B 0.075(6) 0.076(6) 0.119(7) -0.026(5) -0.006(5) -0.008(4) C25C 0.127(11) 0.185(15) 0.076(7) -0.044(8) -0.009(6) 0.032(10) C26A 0.086(6) 0.103(8) 0.120(7) -0.004(5) 0.031(5) 0.002(5) C26B 0.188(12) 0.096(8) 0.096(7) -0.011(5) 0.016(7) -0.040(8) C26C 0.115(11) 0.28(2) 0.148(11) 0.032(12) -0.037(9) -0.039(13) C27A 0.097(7) 0.113(8) 0.125(8) -0.026(6) 0.029(6) -0.004(6) C27B 0.063(6) 0.145(10) 0.128(8) -0.002(7) -0.039(5) 0.018(5) C27C 0.160(13) 0.153(13) 0.105(8) -0.022(7) 0.012(8) 0.034(10) C31A 0.051(5) 0.107(7) 0.101(7) -0.005(5) 0.006(4) -0.021(4) C31B 0.058(5) 0.125(9) 0.117(7) -0.026(6) 0.000(5) 0.005(5) C31C 0.184(13) 0.133(10) 0.080(7) -0.021(6) -0.007(7) 0.063(9) C32A 0.124(11) 0.189(14) 0.099(7) 0.000(8) 0.003(7) 0.006(9) C32B 0.066(5) 0.116(8) 0.095(6) -0.010(5) -0.004(4) 0.004(5) C32C 0.150(11) 0.211(16) 0.102(9) -0.038(9) 0.030(8) 0.079(10) C33A 0.093(8) 0.113(8) 0.117(8) -0.015(6) 0.009(6) -0.048(6) C33B 0.042(5) 0.160(11) 0.129(8) -0.014(7) 0.000(5) -0.005(5) C33C 0.128(9) 0.186(13) 0.069(6) -0.008(6) 0.020(6) 0.063(8) C34A 0.045(4) 0.091(6) 0.118(7) -0.013(5) 0.001(5) -0.006(4) C34B 0.078(6) 0.092(7) 0.110(7) -0.025(5) 0.007(5) -0.006(5) C34C 0.073(6) 0.112(8) 0.087(6) -0.017(5) 0.004(4) 0.002(5) C35A 0.069(6) 0.107(8) 0.131(8) -0.006(6) -0.006(5) -0.001(5) C35B 0.093(7) 0.115(9) 0.126(8) 0.004(6) 0.007(6) -0.009(6) C35C 0.48(4) 0.36(3) 0.097(10) -0.035(13) 0.020(15) 0.32(3) C36A 0.095(7) 0.139(9) 0.085(6) -0.023(6) 0.039(5) -0.043(6) C36B 0.077(7) 0.151(11) 0.127(8) -0.022(7) 0.009(6) 0.000(6) C36C 0.40(3) 0.37(3) 0.117(11) -0.059(15) -0.041(14) 0.31(3) C37A 0.056(5) 0.080(6) 0.156(10) -0.005(6) 0.029(6) -0.009(4) C37B 0.066(6) 0.089(7) 0.139(9) -0.025(6) -0.021(6) -0.002(4) C37C 0.087(7) 0.128(9) 0.079(6) -0.010(5) 0.019(5) -0.006(6) O38A 0.057(4) 0.091(5) 0.166(6) -0.003(4) -0.003(4) -0.007(3) O38B 0.076(4) 0.115(5) 0.123(5) -0.036(4) 0.019(4) -0.003(3) O38C 0.090(5) 0.108(5) 0.130(5) -0.031(4) -0.005(4) 0.017(4) O39A 0.078(4) 0.083(4) 0.120(5) -0.019(3) 0.012(3) -0.006(3) O39B 0.089(4) 0.077(4) 0.095(4) -0.008(3) 0.004(3) 0.007(3) O39C 0.103(5) 0.110(5) 0.121(5) -0.031(4) 0.007(4) 0.021(4) C41A 0.084(6) 0.062(5) 0.123(7) -0.002(4) 0.019(5) -0.007(4) C41B 0.106(8) 0.070(6) 0.132(7) -0.037(5) -0.012(6) 0.003(5) C41C 0.132(9) 0.095(8) 0.116(8) 0.001(6) 0.027(6) 0.030(6) C42A 0.084(6) 0.076(6) 0.127(7) -0.032(5) 0.045(5) -0.020(4) C42B 0.098(7) 0.060(5) 0.134(7) -0.017(5) -0.011(5) -0.001(5) C42C 0.176(13) 0.114(10) 0.147(10) 0.017(8) 0.000(9) 0.052(9) C43A 0.082(6) 0.055(5) 0.157(8) 0.001(5) 0.028(6) -0.014(4) C43B 0.120(8) 0.066(6) 0.129(7) -0.019(5) -0.004(6) -0.021(5) C43C 0.34(3) 0.29(2) 0.098(9) -0.058(11) -0.042(11) 0.23(2) C44A 0.063(5) 0.085(6) 0.103(6) -0.011(4) 0.024(4) 0.001(4) C44B 0.098(6) 0.052(5) 0.096(5) -0.007(4) -0.007(5) 0.006(4) C44C 0.122(8) 0.072(6) 0.082(6) -0.012(4) 0.001(5) 0.003(5) C45A 0.112(8) 0.097(8) 0.098(6) -0.028(5) 0.018(5) -0.026(6) C45B 0.117(8) 0.065(6) 0.117(7) -0.019(5) -0.022(6) 0.005(5) C45C 0.109(8) 0.135(10) 0.093(6) -0.004(6) -0.003(5) 0.057(7) C46A 0.063(5) 0.091(7) 0.121(7) -0.031(5) 0.033(5) -0.013(4) C46B 0.102(7) 0.054(5) 0.141(8) -0.017(5) -0.023(6) -0.006(4) C46C 0.116(9) 0.128(10) 0.107(8) -0.006(7) 0.007(6) 0.019(7) C47A 0.092(6) 0.059(5) 0.110(6) 0.003(4) 0.023(5) -0.020(4) C47B 0.094(7) 0.087(7) 0.101(6) -0.021(5) -0.009(5) -0.022(6) C47C 0.050(5) 0.099(7) 0.091(6) -0.002(5) 0.008(4) -0.004(4) O48A 0.109(5) 0.082(4) 0.134(5) -0.025(4) 0.020(4) -0.019(4) O48B 0.085(4) 0.112(6) 0.115(5) -0.009(4) -0.006(3) 0.008(4) O48C 0.067(4) 0.127(6) 0.132(5) -0.034(4) -0.011(3) 0.012(4) O49A 0.075(4) 0.126(6) 0.126(5) -0.026(4) 0.022(4) -0.013(4) O49B 0.099(5) 0.094(5) 0.104(4) -0.021(3) 0.007(4) -0.002(3) O49C 0.100(5) 0.086(4) 0.115(5) -0.020(3) 0.022(4) 0.018(3) 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' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O39C Mn1 O39C 180.0 . 2_665 O39C Mn1 O48A 94.2(3) . 2_775 O39C Mn1 O48A 85.8(3) 2_665 2_775 O39C Mn1 O48A 85.8(3) . 1_445 O39C Mn1 O48A 94.2(3) 2_665 1_445 O48A Mn1 O48A 180.0(3) 2_775 1_445 O39C Mn1 O39A 89.3(3) . 2_665 O39C Mn1 O39A 90.7(3) 2_665 2_665 O48A Mn1 O39A 89.8(2) 2_775 2_665 O48A Mn1 O39A 90.2(2) 1_445 2_665 O39C Mn1 O39A 90.7(3) . . O39C Mn1 O39A 89.3(3) 2_665 . O48A Mn1 O39A 90.2(2) 2_775 . O48A Mn1 O39A 89.8(2) 1_445 . O39A Mn1 O39A 180.0(2) 2_665 . N21A C1A N11A 113.7(8) . . N21A C1A H1A1 108.8 . . N11A C1A H1A1 108.8 . . N21A C1A H1A2 108.8 . . N11A C1A H1A2 108.8 . . H1A1 C1A H1A2 107.7 . . N21B C1B N11B 113.1(6) . . N21B C1B H1B1 109.0 . . N11B C1B H1B1 109.0 . . N21B C1B H1B2 109.0 . . N11B C1B H1B2 109.0 . . H1B1 C1B H1B2 107.8 . . N21C C1C N11C 116.6(12) . . N21C C1C H1C1 108.1 . . N11C C1C H1C1 108.1 . . N21C C1C H1C2 108.1 . . N11C C1C H1C2 108.1 . . H1C1 C1C H1C2 107.3 . . O49A Mn2 O38C 101.3(3) 1_445 2_665 O49A Mn2 O39A 98.6(2) 1_445 . O38C Mn2 O39A 98.9(3) 2_665 . O49A Mn2 N12A 91.6(3) 1_445 1_455 O38C Mn2 N12A 95.4(3) 2_665 1_455 O39A Mn2 N12A 160.4(3) . 1_455 O49A Mn2 N22A 167.3(3) 1_445 1_455 O38C Mn2 N22A 89.4(3) 2_665 1_455 O39A Mn2 N22A 86.3(2) . 1_455 N12A Mn2 N22A 80.5(3) 1_455 1_455 O49A Mn2 O38A 93.7(3) 1_445 . O38C Mn2 O38A 153.6(3) 2_665 . O39A Mn2 O38A 57.0(2) . . N12A Mn2 O38A 105.8(3) 1_455 . N22A Mn2 O38A 79.2(3) 1_455 . O49B Mn3 O49B 180.0(4) 2_556 1_665 O49B Mn3 O48C 93.8(3) 2_556 2_666 O49B Mn3 O48C 86.2(3) 1_665 2_666 O49B Mn3 O48C 86.2(3) 2_556 . O49B Mn3 O48C 93.8(3) 1_665 . O48C Mn3 O48C 180.0 2_666 . O49B Mn3 O39B 91.0(2) 2_556 . O49B Mn3 O39B 89.0(2) 1_665 . O48C Mn3 O39B 90.9(3) 2_666 . O48C Mn3 O39B 89.1(3) . . O49B Mn3 O39B 89.0(2) 2_556 2_666 O49B Mn3 O39B 91.0(2) 1_665 2_666 O48C Mn3 O39B 89.1(3) 2_666 2_666 O48C Mn3 O39B 90.9(3) . 2_666 O39B Mn3 O39B 180.0 . 2_666 O48B Mn4 O49C 101.3(3) 1_665 . O48B Mn4 O39B 98.6(3) 1_665 . O49C Mn4 O39B 98.6(3) . . O48B Mn4 N12B 91.4(3) 1_665 1_655 O49C Mn4 N12B 95.4(3) . 1_655 O39B Mn4 N12B 160.8(3) . 1_655 O48B Mn4 N22B 168.6(3) 1_665 1_655 O49C Mn4 N22B 87.8(3) . 1_655 O39B Mn4 N22B 86.6(3) . 1_655 N12B Mn4 N22B 80.9(3) 1_655 1_655 O48B Mn4 O38B 95.3(2) 1_665 . O49C Mn4 O38B 152.5(3) . . O39B Mn4 O38B 57.0(2) . . N12B Mn4 O38B 106.0(3) 1_655 . N22B Mn4 O38B 78.9(2) 1_655 . C15A N11A N12A 113.2(6) . . C15A N11A C1A 130.6(8) . . N12A N11A C1A 114.0(5) . . C15B N11B N12B 117.5(7) . . C15B N11B C1B 128.1(8) . . N12B N11B C1B 112.6(7) . . C15C N11C N12C 109.2(14) . . C15C N11C C1C 135.9(18) . . N12C N11C C1C 114.6(14) . . C13A N12A N11A 105.7(6) . . C13A N12A Mn2 128.5(6) . 1_655 N11A N12A Mn2 124.7(4) . 1_655 C13B N12B N11B 102.3(8) . . C13B N12B Mn4 129.5(7) . 1_455 N11B N12B Mn4 126.9(6) . 1_455 C13C N12C N11C 98.0(14) . . N12A C13A C16A 124.5(9) . . N12A C13A C14A 111.8(8) . . C16A C13A C14A 123.7(8) . . N12B C13B C16B 120.7(9) . . N12B C13B C14B 111.0(9) . . C16B C13B C14B 128.2(8) . . N12C C13C C16C 113.4(17) . . N12C C13C C14C 112.0(17) . . C16C C13C C14C 134.1(17) . . C15A C14A C31A 129.7(8) . . C15A C14A C13A 101.8(6) . . C31A C14A C13A 127.4(9) . . C31B C14B C13B 126.2(9) . . C31B C14B C15B 128.6(9) . . C13B C14B C15B 104.7(8) . . C15C C14C C31C 136(2) . . C15C C14C C13C 100.4(16) . . C31C C14C C13C 124(2) . . N11A C15A C17A 125.2(10) . . N11A C15A C14A 106.8(8) . . C17A C15A C14A 127.7(9) . . N11B C15B C14B 104.2(8) . . N11B C15B C17B 128.4(9) . . C14B C15B C17B 127.4(9) . . C14C C15C N11C 120(2) . . C14C C15C C17C 126.8(17) . . N11C C15C C17C 112.7(16) . . 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 . . 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 . . 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 . . 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 . . 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 . . 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 . . N22A N21A C1A 120.5(7) . . N22A N21A C25A 109.1(6) . . C1A N21A C25A 130.3(7) . . N22B N21B C25B 112.7(7) . . N22B N21B C1B 122.6(7) . . C25B N21B C1B 124.5(8) . . N22C N21C C1C 118.5(13) . . N22C N21C C25C 111.4(12) . . C1C N21C C25C 130.0(17) . . N21A N22A C23A 109.2(7) . . N21A N22A Mn2 119.5(5) . 1_655 C23A N22A Mn2 130.5(6) . 1_655 N21B N22B C23B 108.5(8) . . N21B N22B Mn4 118.4(6) . 1_455 C23B N22B Mn4 132.2(7) . 1_455 C23C N22C N21C 100.6(13) . . N22A C23A C26A 123.9(8) . . N22A C23A C24A 107.1(7) . . C26A C23A C24A 128.9(8) . . N22B C23B C26B 123.6(9) . . N22B C23B C24B 110.2(9) . . C26B C23B C24B 126.1(9) . . N22C C23C C24C 114.7(18) . . N22C C23C C26C 115.4(14) . . C24C C23C C26C 129.9(14) . . C25A C24A C23A 104.7(8) . . C25A C24A C41A 128.9(8) . . C23A C24A C41A 125.1(7) . . C41B C24B C23B 128.8(10) . . C41B C24B C25B 127.1(10) . . C23B C24B C25B 104.0(8) . . C25C C24C C23C 105.3(13) . . C25C C24C C41C 130.7(16) . . C23C C24C C41C 123.9(17) . . C24A C25A N21A 109.2(7) . . C24A C25A C27A 129.3(9) . . N21A C25A C27A 120.0(7) . . N21B C25B C24B 104.3(8) . . N21B C25B C27B 126.7(9) . . C24B C25B C27B 128.8(9) . . C24C C25C N21C 107.9(16) . . C24C C25C C27C 130.9(12) . . N21C C25C C27C 121.2(13) . . C23A C26A H26A 109.5 . . C23A C26A H26B 109.5 . . H26A C26A H26B 109.5 . . C23A C26A H26C 109.5 . . H26A C26A H26C 109.5 . . H26B C26A H26C 109.5 . . C23B C26B H26D 109.5 . . C23B C26B H26E 109.5 . . H26D C26B H26E 109.5 . . C23B C26B H26F 109.5 . . H26D C26B H26F 109.5 . . H26E C26B H26F 109.5 . . C23C C26C H26G 109.5 . . C23C C26C H26H 109.5 . . H26G C26C H26H 109.5 . . C23C C26C H26I 109.5 . . H26G C26C H26I 109.5 . . H26H C26C H26I 109.5 . . C25A C27A H27A 109.5 . . C25A C27A H27B 109.5 . . H27A C27A H27B 109.5 . . C25A C27A H27C 109.5 . . H27A C27A H27C 109.5 . . H27B C27A H27C 109.5 . . C25B C27B H27D 109.5 . . C25B C27B H27E 109.5 . . H27D C27B H27E 109.5 . . C25B C27B H27F 109.5 . . H27D C27B H27F 109.5 . . H27E C27B H27F 109.5 . . C25C C27C H27G 109.5 . . C25C C27C H27H 109.5 . . H27G C27C H27H 109.5 . . C25C C27C H27I 109.5 . . H27G C27C H27I 109.5 . . H27H C27C H27I 109.5 . . C36A C31A C32A 120.1(9) . . C36A C31A C14A 119.2(8) . . C32A C31A C14A 120.3(10) . . C32B C31B C36B 117.8(8) . . C32B C31B C14B 121.8(9) . . C36B C31B C14B 120.3(9) . . C32C C31C C36C 107.3(12) . . C32C C31C C14C 127.3(11) . . C36C C31C C14C 124.1(12) . . C31A C32A C33A 120.3(11) . . C31A C32A H32A 119.9 . . C33A C32A H32A 119.9 . . C31B C32B C33B 125.3(9) . . C31B C32B H32B 117.3 . . C33B C32B H32B 117.3 . . C31C C32C C33C 131.4(12) . . C31C C32C H32C 114.3 . . C33C C32C H32C 114.3 . . C34A C33A C32A 117.3(9) . . C34A C33A H33A 121.4 . . C32A C33A H33A 121.4 . . C34B C33B C32B 116.8(9) . . C34B C33B H33B 121.6 . . C32B C33B H33B 121.6 . . C32C C33C C34C 118.8(9) . . C32C C33C H33C 120.6 . . C34C C33C H33C 120.6 . . C33A C34A C35A 124.7(9) . . C33A C34A C37A 116.9(9) . . C35A C34A C37A 118.2(10) . . C35B C34B C33B 119.6(9) . . C35B C34B C37B 125.0(10) . . C33B C34B C37B 115.4(9) . . C35C C34C C33C 112.7(11) . . C35C C34C C37C 124.7(11) . . C33C C34C C37C 122.3(8) . . C34A C35A C36A 114.3(9) . . C34A C35A H35A 122.9 . . C36A C35A H35A 122.9 . . C34B C35B C36B 120.5(11) . . C34B C35B H35B 119.8 . . C36B C35B H35B 119.8 . . C34C C35C C36C 123.5(14) . . C34C C35C H35C 118.2 . . C36C C35C H35C 118.2 . . C31A C36A C35A 122.4(7) . . C31A C36A H36A 118.8 . . C35A C36A H36A 118.8 . . C31B C36B C35B 119.1(10) . . C31B C36B H36B 120.5 . . C35B C36B H36B 120.5 . . C31C C36C C35C 122.6(17) . . C31C C36C H36C 118.7 . . C35C C36C H36C 118.7 . . O38A C37A O39A 121.7(10) . . O38A C37A C34A 124.5(12) . . O39A C37A C34A 113.7(8) . . O39B C37B O38B 120.2(8) . . O39B C37B C34B 122.7(9) . . O38B C37B C34B 117.1(10) . . O38C C37C O39C 124.4(10) . . O38C C37C C34C 120.7(9) . . O39C C37C C34C 114.7(7) . . C37A O38A Mn2 87.4(7) . . C37B O38B Mn4 84.9(6) . . C37C O38C Mn2 126.4(7) . 2_665 C37A O39A Mn1 134.7(6) . . C37A O39A Mn2 93.6(5) . . Mn1 O39A Mn2 108.2(3) . . C37B O39B Mn4 97.0(6) . . C37B O39B Mn3 136.1(6) . . Mn4 O39B Mn3 108.8(3) . . C37C O39C Mn1 145.5(6) . . C42A C41A C46A 119.0(8) . . C42A C41A C24A 125.9(8) . . C46A C41A C24A 115.0(7) . . C42B C41B C24B 121.5(10) . . C42B C41B C46B 115.9(9) . . C24B C41B C46B 122.4(9) . . C46C C41C C42C 116.3(10) . . C46C C41C C24C 120.9(10) . . C42C C41C C24C 122.8(11) . . C41A C42A C43A 121.8(9) . . C41A C42A H42A 119.1 . . C43A C42A H42A 119.1 . . C41B C42B C43B 124.2(10) . . C41B C42B H42B 117.9 . . C43B C42B H42B 117.9 . . C43C C42C C41C 124.4(13) . . C43C C42C H42C 117.8 . . C41C C42C H42C 117.8 . . C44A C43A C42A 122.1(8) . . C44A C43A H43A 119.0 . . C42A C43A H43A 119.0 . . C44B C43B C42B 117.1(9) . . C44B C43B H43B 121.4 . . C42B C43B H43B 121.4 . . C42C C43C C44C 119.7(12) . . C42C C43C H43C 120.1 . . C44C C43C H43C 120.1 . . C43A C44A C45A 114.8(9) . . C43A C44A C47A 119.4(7) . . C45A C44A C47A 125.6(8) . . C45B C44B C43B 117.2(9) . . C45B C44B C47B 124.3(10) . . C43B C44B C47B 118.5(8) . . C45C C44C C47C 122.2(9) . . C45C C44C C43C 115.0(9) . . C47C C44C C43C 122.2(9) . . C46A C45A C44A 125.6(10) . . C46A C45A H45A 117.2 . . C44A C45A H45A 117.2 . . C44B C45B C46B 126.3(10) . . C44B C45B H45B 116.8 . . C46B C45B H45B 116.8 . . C44C C45C C46C 123.4(10) . . C44C C45C H45C 118.3 . . C46C C45C H45C 118.3 . . C45A C46A C41A 116.4(8) . . C45A C46A H46A 121.8 . . C41A C46A H46A 121.8 . . C45B C46B C41B 119.2(9) . . C45B C46B H46B 120.4 . . C41B C46B H46B 120.4 . . C41C C46C C45C 120.5(11) . . C41C C46C H46C 119.7 . . C45C C46C H46C 119.7 . . O48A C47A O49A 124.0(8) . . O48A C47A C44A 115.3(8) . . O49A C47A C44A 119.4(7) . . O48B C47B O49B 120.9(9) . . O48B C47B C44B 125.2(10) . . O49B C47B C44B 113.9(10) . . O49C C47C O48C 122.4(8) . . O49C C47C C44C 121.2(8) . . O48C C47C C44C 116.3(9) . . C47A O48A Mn1 140.5(6) . 1_665 C47B O48B Mn4 133.7(7) . 1_445 C47C O48C Mn3 145.0(6) . . C47A O49A Mn2 130.7(5) . 1_665 C47B O49B Mn3 141.8(6) . 1_445 C47C O49C Mn4 128.0(6) . . C61 O60 C64 105.7(11) . . O60 C61 C62 107.8(11) . . O60 C61 H61A 110.1 . . C62 C61 H61A 110.1 . . O60 C61 H61B 110.1 . . C62 C61 H61B 110.1 . . H61A C61 H61B 108.5 . . C63 C62 C61 103.2(10) . . C63 C62 H62A 111.1 . . C61 C62 H62A 111.1 . . C63 C62 H62B 111.1 . . C61 C62 H62B 111.1 . . H62A C62 H62B 109.1 . . C62 C63 C64 110.1(9) . . C62 C63 H63A 109.6 . . C64 C63 H63A 109.6 . . C62 C63 H63B 109.6 . . C64 C63 H63B 109.6 . . H63A C63 H63B 108.2 . . O60 C64 C63 100.3(9) . . O60 C64 H64A 111.7 . . C63 C64 H64A 111.7 . . O60 C64 H64B 111.7 . . C63 C64 H64B 111.7 . . H64A C64 H64B 109.5 . . C69 O65 C66 107.8(10) . . O65 C66 C67 103.9(9) . . O65 C66 H66A 111.0 . . C67 C66 H66A 111.0 . . O65 C66 H66B 111.0 . . C67 C66 H66B 111.0 . . H66A C66 H66B 109.0 . . C66 C67 C68 103.9(10) . . C66 C67 H67A 111.0 . . C68 C67 H67A 111.0 . . C66 C67 H67B 111.0 . . C68 C67 H67B 111.0 . . H67A C67 H67B 109.0 . . C69 C68 C67 104.7(11) . . C69 C68 H68A 110.8 . . C67 C68 H68A 110.8 . . C69 C68 H68B 110.8 . . C67 C68 H68B 110.8 . . H68A C68 H68B 108.9 . . C68 C69 O65 106.7(10) . . C68 C69 H69A 110.4 . . O65 C69 H69A 110.4 . . C68 C69 H69B 110.4 . . O65 C69 H69B 110.4 . . H69A C69 H69B 108.6 . . C71 O70 C74 114.0(14) . . O70 C71 C72 106.3(13) . . O70 C71 H71A 110.5 . . C72 C71 H71A 110.5 . . O70 C71 H71B 110.5 . . C72 C71 H71B 110.5 . . H71A C71 H71B 108.7 . . C73 C72 C71 106.2(14) . . C73 C72 H72A 110.5 . . C71 C72 H72A 110.5 . . C73 C72 H72B 110.5 . . C71 C72 H72B 110.5 . . H72A C72 H72B 108.7 . . C72 C73 C74 114.6(15) . . C72 C73 H73A 108.6 . . C74 C73 H73A 108.6 . . C72 C73 H73B 108.6 . . C74 C73 H73B 108.6 . . H73A C73 H73B 107.6 . . O70 C74 C73 96.2(12) . . O70 C74 H74A 112.5 . . C73 C74 H74A 112.5 . . O70 C74 H74B 112.5 . . C73 C74 H74B 112.5 . . H74A C74 H74B 110.0 . . C76 O75 C79 113.3(15) . . O75 C76 C77 102.9(14) . . O75 C76 H76A 111.2 . . C77 C76 H76A 111.2 . . O75 C76 H76B 111.2 . . C77 C76 H76B 111.2 . . H76A C76 H76B 109.1 . . C78 C77 C76 103.6(14) . . C78 C77 H77A 111.0 . . C76 C77 H77A 111.0 . . C78 C77 H77B 111.0 . . C76 C77 H77B 111.0 . . H77A C77 H77B 109.0 . . C77 C78 C79 113.0(13) . . C77 C78 H78A 109.0 . . C79 C78 H78A 109.0 . . C77 C78 H78B 109.0 . . C79 C78 H78B 109.0 . . H78A C78 H78B 107.8 . . O75 C79 C78 95.6(12) . . O75 C79 H79A 112.6 . . C78 C79 H79A 112.6 . . O75 C79 H79B 112.6 . . C78 C79 H79B 112.6 . . H79A C79 H79B 110.1 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Mn1 O39C 2.116(7) . Mn1 O39C 2.116(7) 2_665 Mn1 O48A 2.195(7) 2_775 Mn1 O48A 2.195(7) 1_445 Mn1 O39A 2.223(7) 2_665 Mn1 O39A 2.223(7) . C1A N21A 1.402(12) . C1A N11A 1.488(10) . C1A H1A1 0.9900 . C1A H1A2 0.9900 . C1B N21B 1.435(12) . C1B N11B 1.546(10) . C1B H1B1 0.9900 . C1B H1B2 0.9900 . C1C N21C 1.407(18) . C1C N11C 1.482(18) . C1C H1C1 0.9900 . C1C H1C2 0.9900 . Mn2 O49A 2.088(8) 1_445 Mn2 O38C 2.095(8) 2_665 Mn2 O39A 2.239(6) . Mn2 N12A 2.265(6) 1_455 Mn2 N22A 2.388(8) 1_455 Mn2 O38A 2.434(7) . Mn3 O49B 2.117(7) 2_556 Mn3 O49B 2.117(7) 1_665 Mn3 O48C 2.178(6) 2_666 Mn3 O48C 2.178(6) . Mn3 O39B 2.258(6) . Mn3 O39B 2.258(6) 2_666 Mn4 O48B 2.106(8) 1_665 Mn4 O49C 2.114(6) . Mn4 O39B 2.206(6) . Mn4 N12B 2.225(9) 1_655 Mn4 N22B 2.389(8) 1_655 Mn4 O38B 2.434(6) . N11A C15A 1.308(10) . N11A N12A 1.419(10) . N11B C15B 1.311(11) . N11B N12B 1.429(11) . N11C C15C 1.334(17) . N11C N12C 1.438(19) . N12A C13A 1.277(10) . N12A Mn2 2.265(6) 1_655 N12B C13B 1.406(11) . N12B Mn4 2.225(9) 1_455 N12C C13C 1.427(18) . C13A C16A 1.490(14) . C13A C14A 1.496(13) . C13B C16B 1.429(14) . C13B C14B 1.448(13) . C13C C16C 1.47(2) . C13C C14C 1.51(3) . C14A C15A 1.449(13) . C14A C31A 1.485(11) . C14B C31B 1.442(12) . C14B C15B 1.510(13) . C14C C15C 1.19(2) . C14C C31C 1.445(19) . C15A C17A 1.448(14) . C15B C17B 1.514(14) . C15C C17C 1.60(2) . C16A H16A 0.9800 . C16A H16B 0.9800 . C16A H16C 0.9800 . C16B H16D 0.9800 . C16B H16E 0.9800 . C16B H16F 0.9800 . C16C H16G 0.9800 . C16C H16H 0.9800 . C16C H16I 0.9800 . C17A H17A 0.9800 . C17A H17B 0.9800 . C17A H17C 0.9800 . C17B H17D 0.9800 . C17B H17E 0.9800 . C17B H17F 0.9800 . C17C H17G 0.9800 . C17C H17H 0.9800 . C17C H17I 0.9800 . N21A N22A 1.326(9) . N21A C25A 1.417(11) . N21B N22B 1.339(10) . N21B C25B 1.417(11) . N21C N22C 1.399(17) . N21C C25C 1.429(16) . N22A C23A 1.386(11) . N22A Mn2 2.388(8) 1_655 N22B C23B 1.354(11) . N22B Mn4 2.389(8) 1_455 N22C C23C 1.300(17) . C23A C26A 1.459(12) . C23A C24A 1.473(12) . C23B C26B 1.462(14) . C23B C24B 1.463(14) . C23C C24C 1.46(2) . C23C C26C 1.64(2) . C24A C25A 1.359(12) . C24A C41A 1.504(12) . C24B C41B 1.412(14) . C24B C25B 1.480(14) . C24C C25C 1.25(2) . C24C C41C 1.536(16) . C25A C27A 1.588(13) . C25B C27B 1.494(14) . C25C C27C 1.54(2) . C26A H26A 0.9800 . C26A H26B 0.9800 . C26A H26C 0.9800 . C26B H26D 0.9800 . C26B H26E 0.9800 . C26B H26F 0.9800 . C26C H26G 0.9800 . C26C H26H 0.9800 . C26C H26I 0.9800 . C27A H27A 0.9800 . C27A H27B 0.9800 . C27A H27C 0.9800 . C27B H27D 0.9800 . C27B H27E 0.9800 . C27B H27F 0.9800 . C27C H27G 0.9800 . C27C H27H 0.9800 . C27C H27I 0.9800 . C31A C36A 1.351(14) . C31A C32A 1.360(14) . C31B C32B 1.381(12) . C31B C36B 1.388(15) . C31C C32C 1.311(15) . C31C C36C 1.391(19) . C32A C33A 1.488(17) . C32A H32A 0.9500 . C32B C33B 1.433(12) . C32B H32B 0.9500 . C32C C33C 1.329(16) . C32C H32C 0.9500 . C33A C34A 1.339(13) . C33A H33A 0.9500 . C33B C34B 1.422(14) . C33B H33B 0.9500 . C33C C34C 1.442(14) . C33C H33C 0.9500 . C34A C35A 1.401(13) . C34A C37A 1.555(13) . C34B C35B 1.400(13) . C34B C37B 1.483(13) . C34C C35C 1.280(16) . C34C C37C 1.472(14) . C35A C36A 1.495(14) . C35A H35A 0.9500 . C35B C36B 1.492(15) . C35B H35B 0.9500 . C35C C36C 1.43(2) . C35C H35C 0.9500 . C36A H36A 0.9500 . C36B H36B 0.9500 . C36C H36C 0.9500 . C37A O38A 1.227(11) . C37A O39A 1.333(13) . C37B O39B 1.245(12) . C37B O38B 1.317(12) . C37C O38C 1.260(10) . C37C O39C 1.312(12) . O38C Mn2 2.095(8) 2_665 C41A C42A 1.317(11) . C41A C46A 1.446(12) . C41B C42B 1.398(13) . C41B C46B 1.433(14) . C41C C46C 1.354(15) . C41C C42C 1.392(15) . C42A C43A 1.424(12) . C42A H42A 0.9500 . C42B C43B 1.462(12) . C42B H42B 0.9500 . C42C C43C 1.363(19) . C42C H42C 0.9500 . C43A C44A 1.355(12) . C43A H43A 0.9500 . C43B C44B 1.431(14) . C43B H43B 0.9500 . C43C C44C 1.424(18) . C43C H43C 0.9500 . C44A C45A 1.402(12) . C44A C47A 1.514(12) . C44B C45B 1.368(12) . C44B C47B 1.473(13) . C44C C45C 1.386(13) . C44C C47C 1.421(12) . C45A C46A 1.371(13) . C45A H45A 0.9500 . C45B C46B 1.391(12) . C45B H45B 0.9500 . C45C C46C 1.408(14) . C45C H45C 0.9500 . C46A H46A 0.9500 . C46B H46B 0.9500 . C46C H46C 0.9500 . C47A O48A 1.209(10) . C47A O49A 1.332(11) . C47B O48B 1.258(12) . C47B O49B 1.349(12) . C47C O49C 1.281(11) . C47C O48C 1.296(11) . O48A Mn1 2.195(7) 1_665 O48B Mn4 2.106(8) 1_445 O49A Mn2 2.088(8) 1_665 O49B Mn3 2.117(7) 1_445 O60 C61 1.452(13) . O60 C64 1.533(12) . C61 C62 1.466(14) . C61 H61A 0.9900 . C61 H61B 0.9900 . C62 C63 1.400(14) . C62 H62A 0.9900 . C62 H62B 0.9900 . C63 C64 1.587(12) . C63 H63A 0.9900 . C63 H63B 0.9900 . C64 H64A 0.9900 . C64 H64B 0.9900 . O65 C69 1.471(12) . O65 C66 1.511(12) . C66 C67 1.523(13) . C66 H66A 0.9900 . C66 H66B 0.9900 . C67 C68 1.575(13) . C67 H67A 0.9900 . C67 H67B 0.9900 . C68 C69 1.378(17) . C68 H68A 0.9900 . C68 H68B 0.9900 . C69 H69A 0.9900 . C69 H69B 0.9900 . O70 C71 1.423(18) . O70 C74 1.518(18) . C71 C72 1.486(17) . C71 H71A 0.9900 . C71 H71B 0.9900 . C72 C73 1.404(18) . C72 H72A 0.9900 . C72 H72B 0.9900 . C73 C74 1.560(18) . C73 H73A 0.9900 . C73 H73B 0.9900 . C74 H74A 0.9900 . C74 H74B 0.9900 . O75 C76 1.427(18) . O75 C79 1.518(18) . C76 C77 1.506(14) . C76 H76A 0.9900 . C76 H76B 0.9900 . C77 C78 1.389(17) . C77 H77A 0.9900 . C77 H77B 0.9900 . C78 C79 1.579(18) . C78 H78A 0.9900 . C78 H78B 0.9900 . C79 H79A 0.9900 . C79 H79B 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 -95.7(10) . . N21A C1A N11A N12A 66.2(10) . . N21B C1B N11B C15B -100.6(10) . . N21B C1B N11B N12B 63.1(9) . . N21C C1C N11C C15C 75(2) . . N21C C1C N11C N12C -96.8(18) . . C15A N11A N12A C13A -6.9(10) . . C1A N11A N12A C13A -172.0(8) . . C15A N11A N12A Mn2 161.6(6) . 1_655 C1A N11A N12A Mn2 -3.5(10) . 1_655 C15B N11B N12B C13B -4.2(10) . . C1B N11B N12B C13B -169.8(7) . . C15B N11B N12B Mn4 163.5(6) . 1_455 C1B N11B N12B Mn4 -2.1(9) . 1_455 C15C N11C N12C C13C 0.1(12) . . C1C N11C N12C C13C 174.2(10) . . N11A N12A C13A C16A 179.8(11) . . Mn2 N12A C13A C16A 11.9(16) 1_655 . N11A N12A C13A C14A 1.4(11) . . Mn2 N12A C13A C14A -166.5(6) 1_655 . N11B N12B C13B C16B -176.1(10) . . Mn4 N12B C13B C16B 16.6(14) 1_455 . N11B N12B C13B C14B 0.1(10) . . Mn4 N12B C13B C14B -167.2(6) 1_455 . N11C N12C C13C C16C 173.9(13) . . N11C N12C C13C C14C 1.3(14) . . N12A C13A C14A C15A 3.6(11) . . C16A C13A C14A C15A -174.8(11) . . N12A C13A C14A C31A 172.6(9) . . C16A C13A C14A C31A -5.8(17) . . N12B C13B C14B C31B 175.5(9) . . C16B C13B C14B C31B -8.7(18) . . N12B C13B C14B C15B 3.2(11) . . C16B C13B C14B C15B 179.1(11) . . N12C C13C C14C C15C -2.4(16) . . C16C C13C C14C C15C -172.9(18) . . N12C C13C C14C C31C 178.1(11) . . C16C C13C C14C C31C 8(3) . . N12A N11A C15A C17A -177.5(10) . . C1A N11A C15A C17A -15.5(16) . . N12A N11A C15A C14A 9.3(10) . . C1A N11A C15A C14A 171.2(8) . . C31A C14A C15A N11A -176.1(9) . . C13A C14A C15A N11A -7.5(10) . . C31A C14A C15A C17A 10.8(18) . . C13A C14A C15A C17A 179.4(11) . . N12B N11B C15B C14B 6.1(10) . . C1B N11B C15B C14B 169.2(8) . . N12B N11B C15B C17B -175.2(9) . . C1B N11B C15B C17B -12.1(16) . . C31B C14B C15B N11B -177.4(10) . . C13B C14B C15B N11B -5.4(10) . . C31B C14B C15B C17B 3.9(17) . . C13B C14B C15B C17B 175.9(10) . . C31C C14C C15C N11C -178.0(12) . . C13C C14C C15C N11C 2.6(16) . . C31C C14C C15C C17C 1(3) . . C13C C14C C15C C17C -178.8(12) . . N12C N11C C15C C14C -2.0(16) . . C1C N11C C15C C14C -174.3(13) . . N12C N11C C15C C17C 179.2(10) . . C1C N11C C15C C17C 6.9(18) . . N11A C1A N21A N22A -73.4(10) . . N11A C1A N21A C25A 111.7(10) . . N11B C1B N21B N22B -68.5(11) . . N11B C1B N21B C25B 106.0(10) . . N11C C1C N21C N22C -104.2(18) . . N11C C1C N21C C25C 74(2) . . C1A N21A N22A C23A -175.8(8) . . C25A N21A N22A C23A 0.1(11) . . C1A N21A N22A Mn2 13.7(11) . 1_655 C25A N21A N22A Mn2 -170.4(6) . 1_655 C25B N21B N22B C23B 4.7(10) . . C1B N21B N22B C23B 179.8(8) . . C25B N21B N22B Mn4 -165.9(5) . 1_455 C1B N21B N22B Mn4 9.1(10) . 1_455 C1C N21C N22C C23C 179.0(12) . . C25C N21C N22C C23C 0.6(15) . . N21A N22A C23A C26A 178.4(10) . . Mn2 N22A C23A C26A -12.4(15) 1_655 . N21A N22A C23A C24A -5.4(11) . . Mn2 N22A C23A C24A 163.8(7) 1_655 . N21B N22B C23B C26B 173.9(10) . . Mn4 N22B C23B C26B -17.3(16) 1_455 . N21B N22B C23B C24B -3.3(12) . . Mn4 N22B C23B C24B 165.5(7) 1_455 . N21C N22C C23C C24C 0.0(16) . . N21C N22C C23C C26C -179.4(13) . . N22A C23A C24A C25A 8.6(11) . . C26A C23A C24A C25A -175.4(11) . . N22A C23A C24A C41A 176.8(9) . . C26A C23A C24A C41A -7.2(17) . . N22B C23B C24B C41B 179.3(10) . . C26B C23B C24B C41B 2(2) . . N22B C23B C24B C25B 0.8(12) . . C26B C23B C24B C25B -176.3(11) . . N22C C23C C24C C25C -0.7(18) . . C26C C23C C24C C25C 178.6(15) . . N22C C23C C24C C41C -179.1(12) . . C26C C23C C24C C41C 0(2) . . C23A C24A C25A N21A -8.5(11) . . C41A C24A C25A N21A -176.1(9) . . C23A C24A C25A C27A -174.2(10) . . C41A C24A C25A C27A 18.2(18) . . N22A N21A C25A C24A 5.6(11) . . C1A N21A C25A C24A -179.0(9) . . N22A N21A C25A C27A 172.9(9) . . C1A N21A C25A C27A -11.7(15) . . N22B N21B C25B C24B -4.1(10) . . C1B N21B C25B C24B -179.0(8) . . N22B N21B C25B C27B 179.8(8) . . C1B N21B C25B C27B 4.9(14) . . C41B C24B C25B N21B -176.7(10) . . C23B C24B C25B N21B 1.8(10) . . C41B C24B C25B C27B -0.6(17) . . C23B C24B C25B C27B 177.8(9) . . C23C C24C C25C N21C 1.0(16) . . C41C C24C C25C N21C 179.2(11) . . C23C C24C C25C C27C -178.5(14) . . C41C C24C C25C C27C 0(3) . . N22C N21C C25C C24C -1.1(16) . . C1C N21C C25C C24C -179.3(13) . . N22C N21C C25C C27C 178.5(13) . . C1C N21C C25C C27C 0(2) . . C15A C14A C31A C36A 117.7(12) . . C13A C14A C31A C36A -48.2(15) . . C15A C14A C31A C32A -69.4(16) . . C13A C14A C31A C32A 124.8(13) . . C13B C14B C31B C32B -44.7(16) . . C15B C14B C31B C32B 125.7(12) . . C13B C14B C31B C36B 137.6(12) . . C15B C14B C31B C36B -52.0(16) . . C15C C14C C31C C32C 84(2) . . C13C C14C C31C C32C -97(2) . . C15C C14C C31C C36C -110(3) . . C13C C14C C31C C36C 69(3) . . C36A C31A C32A C33A -6.3(19) . . C14A C31A C32A C33A -179.2(10) . . C36B C31B C32B C33B -4.2(17) . . C14B C31B C32B C33B 178.0(10) . . C36C C31C C32C C33C 16(3) . . C14C C31C C32C C33C -176(2) . . C31A C32A C33A C34A 11.1(18) . . C31B C32B C33B C34B -4.6(17) . . C31C C32C C33C C34C -13(3) . . C32A C33A C34A C35A -11.3(17) . . C32A C33A C34A C37A 172.9(10) . . C32B C33B C34B C35B 7.8(16) . . C32B C33B C34B C37B -170.2(9) . . C32C C33C C34C C35C 9(3) . . C32C C33C C34C C37C -177.3(13) . . C33A C34A C35A C36A 6.4(15) . . C37A C34A C35A C36A -177.8(8) . . C33B C34B C35B C36B -2.7(16) . . C37B C34B C35B C36B 175.1(10) . . C33C C34C C35C C36C -14(4) . . C37C C34C C35C C36C 173(3) . . C32A C31A C36A C35A 1.3(17) . . C14A C31A C36A C35A 174.3(9) . . C34A C35A C36A C31A -0.9(15) . . C32B C31B C36B C35B 9.4(17) . . C14B C31B C36B C35B -172.8(10) . . C34B C35B C36B C31B -6.3(17) . . C32C C31C C36C C35C -18(4) . . C14C C31C C36C C35C 174(3) . . C34C C35C C36C C31C 20(6) . . C33A C34A C37A O38A 9.4(14) . . C35A C34A C37A O38A -166.8(10) . . C33A C34A C37A O39A -174.4(9) . . C35A C34A C37A O39A 9.4(12) . . C35B C34B C37B O39B -169.8(10) . . C33B C34B C37B O39B 8.0(15) . . C35B C34B C37B O38B 11.2(15) . . C33B C34B C37B O38B -171.0(9) . . C35C C34C C37C O38C 170(2) . . C33C C34C C37C O38C -2.2(17) . . C35C C34C C37C O39C -15(3) . . C33C C34C C37C O39C 173.0(11) . . O39A C37A O38A Mn2 -5.1(9) . . C34A C37A O38A Mn2 170.9(9) . . O39B C37B O38B Mn4 -9.1(9) . . C34B C37B O38B Mn4 169.9(8) . . O39C C37C O38C Mn2 -2.6(15) . 2_665 C34C C37C O38C Mn2 172.1(7) . 2_665 O38A C37A O39A Mn1 -114.6(9) . . C34A C37A O39A Mn1 69.0(10) . . O38A C37A O39A Mn2 5.5(9) . . C34A C37A O39A Mn2 -170.8(7) . . O38B C37B O39B Mn4 10.1(10) . . C34B C37B O39B Mn4 -168.9(8) . . O38B C37B O39B Mn3 -116.5(9) . . C34B C37B O39B Mn3 64.5(13) . . O38C C37C O39C Mn1 17(2) . . C34C C37C O39C Mn1 -158.1(9) . . C25A C24A C41A C42A 128.2(12) . . C23A C24A C41A C42A -37.1(16) . . C25A C24A C41A C46A -53.5(14) . . C23A C24A C41A C46A 141.2(10) . . C23B C24B C41B C42B 141.2(12) . . C25B C24B C41B C42B -40.7(16) . . C23B C24B C41B C46B -43.6(18) . . C25B C24B C41B C46B 134.5(11) . . C25C C24C C41C C46C 71(2) . . C23C C24C C41C C46C -111.5(16) . . C25C C24C C41C C42C -108.2(19) . . C23C C24C C41C C42C 70(2) . . C46A C41A C42A C43A 2.0(15) . . C24A C41A C42A C43A -179.8(10) . . C24B C41B C42B C43B 176.8(10) . . C46B C41B C42B C43B 1.3(15) . . C46C C41C C42C C43C -7(3) . . C24C C41C C42C C43C 172(2) . . C41A C42A C43A C44A 2.9(16) . . C41B C42B C43B C44B -1.8(15) . . C41C C42C C43C C44C 6(3) . . C42A C43A C44A C45A -3.0(15) . . C42A C43A C44A C47A 171.7(9) . . C42B C43B C44B C45B 1.2(13) . . C42B C43B C44B C47B -176.4(8) . . C42C C43C C44C C45C 1(3) . . C42C C43C C44C C47C 172.2(17) . . C43A C44A C45A C46A -1.8(15) . . C47A C44A C45A C46A -176.1(9) . . C43B C44B C45B C46B -0.3(15) . . C47B C44B C45B C46B 177.2(9) . . C47C C44C C45C C46C -177.5(11) . . C43C C44C C45C C46C -6(2) . . C44A C45A C46A C41A 6.4(15) . . C42A C41A C46A C45A -6.3(14) . . C24A C41A C46A C45A 175.4(9) . . C44B C45B C46B C41B -0.2(16) . . C42B C41B C46B C45B -0.3(14) . . C24B C41B C46B C45B -175.7(10) . . C42C C41C C46C C45C 2(2) . . C24C C41C C46C C45C -177.2(14) . . C44C C45C C46C C41C 5(2) . . C43A C44A C47A O48A 26.3(14) . . C45A C44A C47A O48A -159.6(10) . . C43A C44A C47A O49A -165.8(10) . . C45A C44A C47A O49A 8.3(15) . . C45B C44B C47B O48B -162.5(10) . . C43B C44B C47B O48B 15.0(14) . . C45B C44B C47B O49B 19.3(13) . . C43B C44B C47B O49B -163.1(8) . . C45C C44C C47C O49C 20.1(16) . . C43C C44C C47C O49C -150.9(16) . . C45C C44C C47C O48C -162.2(11) . . C43C C44C C47C O48C 26.8(19) . . O49A C47A O48A Mn1 8.0(18) . 1_665 C44A C47A O48A Mn1 175.2(7) . 1_665 O49B C47B O48B Mn4 -14.0(14) . 1_445 C44B C47B O48B Mn4 167.9(6) . 1_445 O49C C47C O48C Mn3 -22.2(17) . . C44C C47C O48C Mn3 160.2(8) . . O48A C47A O49A Mn2 -20.5(16) . 1_665 C44A C47A O49A Mn2 172.7(6) . 1_665 O48B C47B O49B Mn3 -2.2(15) . 1_445 C44B C47B O49B Mn3 176.1(6) . 1_445 O48C C47C O49C Mn4 3.5(13) . . C44C C47C O49C Mn4 -178.9(6) . . C64 O60 C61 C62 32.3(16) . . O60 C61 C62 C63 -37.3(15) . . C61 C62 C63 C64 27.1(14) . . C61 O60 C64 C63 -14.4(15) . . C62 C63 C64 O60 -8.3(14) . . C69 O65 C66 C67 -9.7(14) . . O65 C66 C67 C68 -11.3(14) . . C66 C67 C68 C69 30.2(15) . . C67 C68 C69 O65 -36.9(14) . . C66 O65 C69 C68 30.4(14) . . C74 O70 C71 C72 18(3) . . O70 C71 C72 C73 -11(3) . . C71 C72 C73 C74 2(3) . . C71 O70 C74 C73 -15(3) . . C72 C73 C74 O70 8(3) . . C79 O75 C76 C77 30(3) . . O75 C76 C77 C78 -34(2) . . C76 C77 C78 C79 28(2) . . C76 O75 C79 C78 -13(2) . . C77 C78 C79 O75 -10(2) . . loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.468 0.485 0.228 674 239 ' ' 2 0.532 0.131 0.772 674 234 ' '