#------------------------------------------------------------------------------ #$Date: 2017-04-19 05:59:00 +0300 (Wed, 19 Apr 2017) $ #$Revision: 195532 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/27/7042715.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_7042715 loop_ _publ_author_name 'Figueroa, Joshua S.' 'Agnew, Douglas W.' 'Moore, Curtis E.' 'Rheingold, Arnold L.' _publ_section_title ; Comparison of Nucleophilic- and Radical-Based Routes to the Formation of Manganese-Main Group Element Single Bonds ; _journal_name_full 'Dalton Trans.' _journal_paper_doi 10.1039/C7DT01102D _journal_year 2017 _chemical_formula_moiety 'C69 H82 Al Cl2 Mn N2 O4' _chemical_formula_sum 'C69 H82 Al Cl2 Mn N2 O4' _chemical_formula_weight 1156.18 _chemical_name_common Mn(THF)(ALCl2)(CO)3(CNArDipp2)2 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _audit_creation_date 2017-02-28 _audit_creation_method ; Olex2 1.2-beta (compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320) ; _audit_update_record ; 2017-03-20 deposited with the CCDC. 2017-04-18 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 95.8827(17) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.6958(5) _cell_length_b 26.0232(9) _cell_length_c 18.4253(6) _cell_measurement_reflns_used 9998 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 24.14 _cell_measurement_theta_min 2.22 _cell_volume 6532.4(4) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_collection 'APEX2 v2013.6-2 (Bruker, 2013)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'XT (Sheldrick, 2008)' _diffrn_ambient_temperature 100 _diffrn_detector 'Bruker APEX CCD' _diffrn_detector_area_resol_mean 8.0 _diffrn_detector_type 'CCD Area Detector' _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.994 _diffrn_measurement_device 'Kappa Four-Circle Diffractometer' _diffrn_measurement_device_type 'Bruker X8 APEX' _diffrn_measurement_method '\w and \f scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_xray_symbol K-L~3~ _diffrn_reflns_av_R_equivalents 0.0497 _diffrn_reflns_av_unetI/netI 0.0556 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 36803 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 24.141 _diffrn_reflns_theta_max 24.141 _diffrn_reflns_theta_min 2.666 _diffrn_source 'sealed tube' _diffrn_source_type fine-focus _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.344 _exptl_absorpt_correction_T_max 0.7450 _exptl_absorpt_correction_T_min 0.6530 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2014/2 (Bruker,2014/2) was used for absorption correction. wR2(int) was 0.0599 before and 0.0524 after correction. The Ratio of minimum to maximum transmission is 0.8765. The \l/2 correction factor is 0.00150.' _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.176 _exptl_crystal_description block _exptl_crystal_F_000 2456 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.850 _refine_diff_density_min -0.345 _refine_diff_density_rms 0.060 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 742 _refine_ls_number_reflns 10356 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.065 _refine_ls_R_factor_all 0.0775 _refine_ls_R_factor_gt 0.0536 _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^)+(0.0340P)^2^+9.5350P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1073 _refine_ls_wR_factor_ref 0.1170 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7960 _reflns_number_total 10356 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7dt01102d2.cif _cod_data_source_block jfig1032 _cod_depositor_comments ; The following automatic conversions were performed: '_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas ; _cod_database_code 7042715 _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. ; _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. Others Sof(Cl2)=1-FVAR(1) Sof(Cl2A)=FVAR(1) 3.a Ternary CH refined with riding coordinates: C54(H54), C25(H25), C51(H51), C34(H34), C22(H22), C67(H67), C63(H63), C36(H36) 3.b Secondary CH2 refined with riding coordinates: C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B), C8(H8A,H8B) 3.c Aromatic/amide H refined with riding coordinates: C19(H19), C48(H48), C18(H18), C49(H49), C43(H43), C47(H47), C12(H12), C32(H32), C42(H42), C41(H41), C13(H13), C20(H20), C61(H61), C31(H31), C59(H59), C60(H60), C30(H30) 3.d Idealised Me refined as rotating group: C53(H53A,H53B,H53C), C64(H64A,H64B,H64C), C55(H55A,H55B,H55C), C52(H52A,H52B, H52C), C27(H27A,H27B,H27C), C23(H23A,H23B,H23C), C26(H26A,H26B,H26C), C66(H66A, H66B,H66C), C65(H65A,H65B,H65C), C35(H35A,H35B,H35C), C56(H56A,H56B,H56C), C38(H38A,H38B,H38C), C69(H69A,H69B,H69C), C37(H37A,H37B,H37C), C24(H24A,H24B, H24C), C68(H68A,H68B,H68C) ; _shelx_res_file ; jfig1032_p21c.res created by SHELXL-2014/7 TITL CELL 0.71073 13.6958 26.0232 18.4253 90 95.8827 90 ZERR 4 0.0005 0.0009 0.0006 0 0.0017 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Al Cl Mn N O UNIT 276 328 4 8 4 8 16 L.S. 10 0 0 PLAN 20 TEMP -173.15 MORE -1 BOND $H CONF fmap 2 53 acta 52 OMIT 1 1 1 OMIT -1 1 1 OMIT 1 1 0 OMIT 0 2 0 OMIT 0 2 1 OMIT 1 0 0 OMIT 0 1 1 REM REM REM WGHT 0.034000 9.535000 FVAR 0.08473 0.07785 MN1 5 0.233166 0.575202 0.771290 11.00000 0.01610 0.01117 = 0.01784 -0.00320 0.00141 0.00238 CL1 4 0.032697 0.658572 0.660007 11.00000 0.02671 0.02583 = 0.02807 0.00760 0.00348 0.00802 CL2 4 0.139820 0.567277 0.558703 -21.00000 0.02547 0.04108 = 0.01793 -0.00625 0.00327 0.00204 AL1 3 0.105652 0.584987 0.668515 11.00000 0.01874 0.02020 = 0.01932 -0.00275 -0.00029 0.00236 O2 7 0.385346 0.575380 0.898387 11.00000 0.02982 0.05386 = 0.02682 -0.01200 -0.00785 0.01833 O1 7 0.322031 0.648044 0.671735 11.00000 0.03704 0.01782 = 0.03155 0.00018 0.01417 -0.00346 O4 7 -0.007640 0.543216 0.671482 11.00000 0.02184 0.02446 = 0.03429 -0.00591 -0.00012 -0.00197 O3 7 0.083960 0.504910 0.822842 11.00000 0.03474 0.02664 = 0.03831 0.00544 0.00973 -0.00796 N1 6 0.329644 0.481838 0.707281 11.00000 0.01412 0.00924 = 0.01626 -0.00114 0.00073 -0.00019 N2 6 0.151504 0.666072 0.850549 11.00000 0.01292 0.00964 = 0.01584 0.00036 -0.00031 -0.00046 C40 1 0.044369 0.704692 0.931217 11.00000 0.01337 0.01329 = 0.01746 0.00541 0.00222 0.00446 C44 1 0.197802 0.747435 0.905848 11.00000 0.01349 0.01227 = 0.01232 0.00329 0.00043 0.00136 C19 1 0.575731 0.604586 0.768399 11.00000 0.01572 0.01455 = 0.03192 -0.00790 -0.00005 -0.00325 AFIX 43 H19 2 0.589295 0.637773 0.788427 11.00000 -1.20000 AFIX 0 C48 1 0.469700 0.736484 0.810996 11.00000 0.01821 0.01725 = 0.03363 -0.00551 0.00995 -0.00136 AFIX 43 H48 2 0.529397 0.732321 0.789555 11.00000 -1.20000 AFIX 0 C18 1 0.553778 0.598934 0.693957 11.00000 0.02068 0.01443 = 0.02426 0.00445 0.00315 -0.00047 AFIX 43 H18 2 0.554659 0.628129 0.663076 11.00000 -1.20000 AFIX 0 C45 1 0.293294 0.745795 0.872741 11.00000 0.01505 0.00676 = 0.01913 -0.00380 0.00214 -0.00267 C54 1 0.381055 0.723904 0.998855 11.00000 0.01952 0.02383 = 0.02196 0.00351 -0.00009 0.00186 AFIX 13 H54 2 0.312531 0.728447 1.012002 11.00000 -1.20000 AFIX 0 C39 1 0.129943 0.706866 0.895977 11.00000 0.01368 0.00867 = 0.01542 0.00245 0.00004 0.00337 C49 1 0.385454 0.751904 0.768497 11.00000 0.02468 0.01290 = 0.01792 -0.00038 0.00704 -0.00476 AFIX 43 H49 2 0.388441 0.759138 0.718236 11.00000 -1.20000 AFIX 0 C14 1 0.554250 0.419947 0.657578 11.00000 0.01298 0.01673 = 0.01109 0.00023 -0.00335 0.00189 C10 1 0.393474 0.444395 0.684658 11.00000 0.01421 0.01156 = 0.00926 0.00096 -0.00070 0.00500 C43 1 0.175526 0.787259 0.952116 11.00000 0.01973 0.01103 = 0.01474 0.00152 -0.00125 -0.00034 AFIX 43 H43 2 0.218896 0.815708 0.959361 11.00000 -1.20000 AFIX 0 C47 1 0.466829 0.727174 0.884511 11.00000 0.01729 0.01519 = 0.02957 0.00081 -0.00018 -0.00022 AFIX 43 H47 2 0.525175 0.717394 0.913582 11.00000 -1.20000 AFIX 0 C11 1 0.356599 0.395024 0.668044 11.00000 0.01321 0.01337 = 0.00977 0.00134 -0.00418 0.00092 C16 1 0.528498 0.508607 0.710449 11.00000 0.00976 0.01488 = 0.01506 -0.00304 -0.00045 -0.00004 C58 1 -0.111700 0.661477 0.875790 11.00000 0.01387 0.02396 = 0.03705 0.00697 0.00329 0.00101 C25 1 0.507688 0.544637 0.581660 11.00000 0.02596 0.01426 = 0.01620 0.00106 0.00222 -0.00286 AFIX 13 H25 2 0.507784 0.506983 0.570838 11.00000 -1.20000 AFIX 0 C21 1 0.554433 0.513700 0.786596 11.00000 0.00812 0.01685 = 0.01864 -0.00346 -0.00109 0.00294 C12 1 0.421846 0.359072 0.644826 11.00000 0.01890 0.00791 = 0.01770 -0.00213 -0.00295 0.00202 AFIX 43 H12 2 0.399125 0.325334 0.632817 11.00000 -1.20000 AFIX 0 C51 1 0.206810 0.778961 0.752724 11.00000 0.01797 0.01903 = 0.02064 0.00191 0.00328 -0.00546 AFIX 13 H51 2 0.147133 0.762167 0.769057 11.00000 -1.20000 AFIX 0 C50 1 0.296900 0.756948 0.798100 11.00000 0.01782 0.00819 = 0.01879 -0.00246 0.00084 -0.00548 C17 1 0.530279 0.550709 0.663587 11.00000 0.01455 0.01563 = 0.01564 0.00188 0.00284 0.00050 C32 1 0.089148 0.359946 0.625267 11.00000 0.01480 0.02399 = 0.04013 -0.00328 -0.00146 -0.00356 AFIX 43 H32 2 0.041566 0.356952 0.584189 11.00000 -1.20000 AFIX 0 C42 1 0.091182 0.785978 0.987660 11.00000 0.02300 0.01659 = 0.01336 -0.00095 0.00137 0.00696 AFIX 43 H42 2 0.077305 0.813387 1.019077 11.00000 -1.20000 AFIX 0 C53 1 0.201600 0.836613 0.769486 11.00000 0.02712 0.02229 = 0.02392 0.00736 0.00487 0.00341 AFIX 137 H53A 2 0.196701 0.841483 0.821729 11.00000 -1.50000 H53B 2 0.143807 0.851548 0.741462 11.00000 -1.50000 H53C 2 0.260965 0.853617 0.755969 11.00000 -1.50000 AFIX 0 C34 1 0.210200 0.387793 0.539114 11.00000 0.01835 0.02100 = 0.02436 0.00052 -0.00623 -0.00535 AFIX 13 H34 2 0.277438 0.403207 0.544354 11.00000 -1.20000 AFIX 0 C41 1 0.027264 0.745001 0.977559 11.00000 0.01528 0.01955 = 0.02086 0.00350 0.00896 0.00568 AFIX 43 H41 2 -0.029733 0.744379 1.002906 11.00000 -1.20000 AFIX 0 C62 1 0.001216 0.614430 0.963475 11.00000 0.02145 0.01648 = 0.02170 0.00216 0.00285 -0.00154 C13 1 0.519091 0.371257 0.638793 11.00000 0.01834 0.01501 = 0.01447 -0.00242 0.00135 0.00671 AFIX 43 H13 2 0.561790 0.346224 0.621759 11.00000 -1.20000 AFIX 0 C22 1 0.562140 0.466736 0.835896 11.00000 0.02180 0.01814 = 0.01409 -0.00045 -0.00256 0.00093 AFIX 13 H22 2 0.512179 0.441253 0.815191 11.00000 -1.20000 AFIX 0 C46 1 0.378880 0.731964 0.916864 11.00000 0.01780 0.01074 = 0.02230 0.00119 0.00305 -0.00137 C20 1 0.578090 0.562487 0.813740 11.00000 0.01433 0.02268 = 0.01684 -0.00760 -0.00542 0.00119 AFIX 43 H20 2 0.596217 0.566834 0.864528 11.00000 -1.20000 AFIX 0 C64 1 0.067969 0.600403 1.094293 11.00000 0.03064 0.04393 = 0.02551 -0.00362 -0.00008 0.00405 AFIX 137 H64A 2 0.026667 0.628440 1.109264 11.00000 -1.50000 H64B 2 0.128443 0.598663 1.127596 11.00000 -1.50000 H64C 2 0.032379 0.567812 1.095782 11.00000 -1.50000 AFIX 0 C15 1 0.492104 0.457196 0.682192 11.00000 0.01631 0.01252 = 0.00735 0.00183 -0.00246 0.00008 C55 1 0.444842 0.764545 1.040225 11.00000 0.06024 0.02851 = 0.02450 -0.00217 0.00157 -0.00746 AFIX 137 H55A 2 0.513046 0.760466 1.029528 11.00000 -1.50000 H55B 2 0.441166 0.760449 1.092747 11.00000 -1.50000 H55C 2 0.421301 0.798832 1.024982 11.00000 -1.50000 AFIX 0 C52 1 0.205239 0.771006 0.670650 11.00000 0.03900 0.02829 = 0.01837 0.00166 -0.00108 -0.00047 AFIX 137 H52A 2 0.257940 0.791167 0.652312 11.00000 -1.50000 H52B 2 0.141789 0.782231 0.646411 11.00000 -1.50000 H52C 2 0.214977 0.734506 0.660460 11.00000 -1.50000 AFIX 0 C28 1 0.252733 0.380855 0.677358 11.00000 0.01485 0.00766 = 0.02427 -0.00019 0.00324 0.00002 C67 1 -0.143876 0.710064 0.834236 11.00000 0.02018 0.02388 = 0.05336 0.01375 -0.00756 0.00216 AFIX 13 H67 2 -0.087827 0.734867 0.837539 11.00000 -1.20000 AFIX 0 C27 1 0.586319 0.569180 0.540329 11.00000 0.03743 0.05152 = 0.02416 0.00071 0.00497 -0.01081 AFIX 137 H27A 2 0.586132 0.606466 0.547777 11.00000 -1.50000 H27B 2 0.572723 0.561612 0.488170 11.00000 -1.50000 H27C 2 0.650740 0.555267 0.558424 11.00000 -1.50000 AFIX 0 C61 1 -0.062914 0.572649 0.955774 11.00000 0.02663 0.02114 = 0.03728 0.01274 -0.00549 -0.00455 AFIX 43 H61 2 -0.047185 0.542298 0.983155 11.00000 -1.20000 AFIX 0 C23 1 0.543557 0.476717 0.914693 11.00000 0.05541 0.03294 = 0.02165 0.00699 0.00878 0.01707 AFIX 137 H23A 2 0.594355 0.499749 0.937536 11.00000 -1.50000 H23B 2 0.545384 0.444112 0.941412 11.00000 -1.50000 H23C 2 0.478964 0.492717 0.915874 11.00000 -1.50000 AFIX 0 C63 1 0.093645 0.610247 1.016471 11.00000 0.01971 0.01411 = 0.02557 0.00645 -0.00312 -0.00436 AFIX 13 H63 2 0.129014 0.643858 1.016298 11.00000 -1.20000 AFIX 0 C31 1 0.063597 0.348285 0.693311 11.00000 0.01812 0.03510 = 0.05339 -0.00320 0.00865 -0.00930 AFIX 43 H31 2 -0.000819 0.336369 0.698729 11.00000 -1.20000 AFIX 0 C57 1 -0.023153 0.659228 0.922611 11.00000 0.01143 0.01643 = 0.02509 0.00325 0.00546 -0.00009 C6 1 -0.089714 0.556335 0.714094 11.00000 0.02042 0.04110 = 0.04828 -0.00116 0.01271 -0.00406 AFIX 23 H6A 2 -0.133926 0.581839 0.687905 11.00000 -1.20000 H6B 2 -0.065119 0.570445 0.762434 11.00000 -1.20000 AFIX 0 C36 1 0.300343 0.373268 0.815108 11.00000 0.03245 0.03283 = 0.02047 -0.00051 0.00621 -0.00895 AFIX 13 H36 2 0.357582 0.393719 0.801577 11.00000 -1.20000 AFIX 0 C33 1 0.183688 0.376104 0.615392 11.00000 0.01687 0.01145 = 0.02887 -0.00423 0.00037 -0.00102 C59 1 -0.172679 0.618366 0.870302 11.00000 0.01772 0.03393 = 0.04442 0.01281 -0.00378 -0.00500 AFIX 43 H59 2 -0.232155 0.619417 0.838896 11.00000 -1.20000 AFIX 0 C60 1 -0.148296 0.574330 0.909539 11.00000 0.02430 0.02573 = 0.04980 0.00833 -0.00323 -0.01058 AFIX 43 H60 2 -0.190325 0.545224 0.904670 11.00000 -1.20000 AFIX 0 C26 1 0.406114 0.565188 0.553956 11.00000 0.03316 0.05308 = 0.01812 -0.00338 -0.00218 0.00844 AFIX 137 H26A 2 0.356197 0.547700 0.579421 11.00000 -1.50000 H26B 2 0.393478 0.558825 0.501410 11.00000 -1.50000 H26C 2 0.403541 0.602214 0.563275 11.00000 -1.50000 AFIX 0 C66 1 0.141321 0.427032 0.499634 11.00000 0.04550 0.04736 = 0.03546 0.00738 -0.00410 0.01450 AFIX 137 H66A 2 0.074166 0.413536 0.494710 11.00000 -1.50000 H66B 2 0.161838 0.433722 0.451102 11.00000 -1.50000 H66C 2 0.143653 0.459078 0.527695 11.00000 -1.50000 AFIX 0 C30 1 0.130528 0.353688 0.753987 11.00000 0.03023 0.03305 = 0.03584 -0.00129 0.01555 -0.00653 AFIX 43 H30 2 0.111266 0.346273 0.800953 11.00000 -1.20000 AFIX 0 C65 1 0.162608 0.568541 0.993296 11.00000 0.02710 0.02999 = 0.01995 0.00549 -0.00090 0.00118 AFIX 137 H65A 2 0.130700 0.534929 0.995189 11.00000 -1.50000 H65B 2 0.223333 0.568644 1.026433 11.00000 -1.50000 H65C 2 0.178019 0.575302 0.943402 11.00000 -1.50000 AFIX 0 C29 1 0.225992 0.369882 0.747213 11.00000 0.02209 0.01940 = 0.02764 -0.00198 0.00511 -0.00332 C3 1 0.288898 0.619506 0.709744 11.00000 0.02180 0.01730 = 0.02124 -0.00743 0.00085 0.00420 C1 1 0.179372 0.632052 0.817560 11.00000 0.01261 0.01276 = 0.01563 0.00325 -0.00195 -0.00581 C35 1 0.214404 0.339754 0.492445 11.00000 0.05132 0.03243 = 0.03723 -0.00614 0.00976 -0.00217 AFIX 137 H35A 2 0.263930 0.316149 0.515618 11.00000 -1.50000 H35B 2 0.231878 0.349312 0.443979 11.00000 -1.50000 H35C 2 0.150110 0.322865 0.487682 11.00000 -1.50000 AFIX 0 C56 1 0.414516 0.669921 1.022620 11.00000 0.05589 0.02452 = 0.02580 0.00550 -0.00604 -0.00182 AFIX 137 H56A 2 0.369082 0.644537 0.998786 11.00000 -1.50000 H56B 2 0.415281 0.666842 1.075685 11.00000 -1.50000 H56C 2 0.480650 0.663756 1.008632 11.00000 -1.50000 AFIX 0 C7 1 -0.141266 0.506663 0.721861 11.00000 0.05394 0.06234 = 0.08630 0.00390 0.02149 -0.02995 AFIX 23 H7A 2 -0.119835 0.490804 0.769691 11.00000 -1.20000 H7B 2 -0.213126 0.512130 0.718443 11.00000 -1.20000 AFIX 0 C4 1 0.328230 0.574521 0.848605 11.00000 0.02380 0.02008 = 0.02455 -0.00472 0.00453 0.00931 C38 1 0.337719 0.320543 0.837366 11.00000 0.07679 0.05166 = 0.07363 -0.01787 -0.04662 0.02167 AFIX 137 H38A 2 0.283920 0.300032 0.853448 11.00000 -1.50000 H38B 2 0.390247 0.323624 0.877444 11.00000 -1.50000 H38C 2 0.363304 0.303679 0.795683 11.00000 -1.50000 AFIX 0 C69 1 -0.229040 0.734454 0.866616 11.00000 0.05257 0.02824 = 0.06201 -0.00368 0.00241 0.01746 AFIX 137 H69A 2 -0.284904 0.710729 0.862369 11.00000 -1.50000 H69B 2 -0.247547 0.766319 0.840382 11.00000 -1.50000 H69C 2 -0.210163 0.742206 0.918196 11.00000 -1.50000 AFIX 0 C2 1 0.291575 0.517742 0.729217 11.00000 0.01405 0.01328 = 0.01663 0.00186 -0.00049 -0.00383 C9 1 -0.014040 0.489075 0.647974 11.00000 0.04916 0.02030 = 0.05460 -0.00823 0.00383 -0.00812 AFIX 23 H9A 2 0.035939 0.467922 0.676856 11.00000 -1.20000 H9B 2 -0.004512 0.485890 0.595623 11.00000 -1.20000 AFIX 0 C5 1 0.141953 0.532515 0.803291 11.00000 0.02539 0.01680 = 0.02367 -0.00235 0.00207 0.00628 C37 1 0.260721 0.400185 0.878761 11.00000 0.07850 0.07782 = 0.02852 -0.01186 -0.00299 0.02921 AFIX 137 H37A 2 0.232380 0.433335 0.862542 11.00000 -1.50000 H37B 2 0.314192 0.405826 0.917510 11.00000 -1.50000 H37C 2 0.209939 0.378820 0.897443 11.00000 -1.50000 AFIX 0 C24 1 0.663818 0.442199 0.834025 11.00000 0.03039 0.02126 = 0.02322 0.00090 -0.00429 0.00754 AFIX 137 H24A 2 0.675055 0.434894 0.783369 11.00000 -1.50000 H24B 2 0.666952 0.410116 0.862019 11.00000 -1.50000 H24C 2 0.714339 0.465927 0.855493 11.00000 -1.50000 AFIX 0 C68 1 -0.177454 0.699184 0.752431 11.00000 0.04982 0.04437 = 0.05069 0.01416 0.01017 0.01881 AFIX 137 H68A 2 -0.124431 0.681960 0.730010 11.00000 -1.50000 H68B 2 -0.193442 0.731697 0.727118 11.00000 -1.50000 H68C 2 -0.235635 0.677043 0.748645 11.00000 -1.50000 AFIX 0 C8 1 -0.115517 0.472919 0.661549 11.00000 0.07572 0.04945 = 0.09934 0.00154 0.01451 -0.03549 AFIX 23 H8A 2 -0.162013 0.477949 0.617330 11.00000 -1.20000 H8B 2 -0.116598 0.436311 0.676063 11.00000 -1.20000 AFIX 0 H14 2 0.624026 0.427663 0.655711 11.00000 0.01505 CL2A 4 0.132563 0.542183 0.578628 21.00000 0.05740 0.02870 = 0.03777 0.01845 0.01647 0.00444 HKLF 4 REM REM R1 = 0.0536 for 7960 Fo > 4sig(Fo) and 0.0775 for all 10356 data REM 742 parameters refined using 0 restraints END WGHT 0.0342 9.5090 REM Highest difference peak 0.850, deepest hole -0.345, 1-sigma level 0.060 Q1 1 -0.0963 0.7187 0.7756 11.00000 0.05 0.85 Q2 1 -0.1806 0.5618 0.7062 11.00000 0.05 0.46 Q3 1 0.2106 0.5762 0.5569 11.00000 0.05 0.45 Q4 1 -0.0714 0.4610 0.7040 11.00000 0.05 0.42 Q5 1 0.3175 0.5786 0.7787 11.00000 0.05 0.35 Q6 1 0.0199 0.6208 0.6532 11.00000 0.05 0.35 Q7 1 -0.0047 0.4764 0.7015 11.00000 0.05 0.31 Q8 1 0.1532 0.5762 0.7789 11.00000 0.05 0.30 Q9 1 0.2561 0.5628 0.7182 11.00000 0.05 0.30 Q10 1 0.2757 0.5436 0.7946 11.00000 0.05 0.29 Q11 1 0.2198 0.6050 0.7200 11.00000 0.05 0.27 Q12 1 0.3359 0.7552 0.8966 11.00000 0.05 0.26 Q13 1 0.2235 0.5920 0.8195 11.00000 0.05 0.26 Q14 1 0.2972 0.3979 0.6599 11.00000 0.05 0.26 Q15 1 0.1743 0.5603 0.7161 11.00000 0.05 0.26 Q16 1 0.2407 0.5824 0.9941 11.00000 0.05 0.26 Q17 1 0.5113 0.4799 0.6963 11.00000 0.05 0.25 Q18 1 -0.0882 0.6746 0.9194 11.00000 0.05 0.25 Q19 1 0.2005 0.5638 0.8244 11.00000 0.05 0.25 Q20 1 -0.0787 0.4552 0.6191 11.00000 0.05 0.25 ; _shelx_res_checksum 83829 _olex2_submission_original_sample_id JFig1032 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_occupancy Mn1 Mn 0.23317(3) 0.57520(2) 0.77129(3) 0.01506(13) Uani 1 1 d . . Cl1 Cl 0.03270(6) 0.65857(3) 0.66001(5) 0.0268(2) Uani 1 1 d . . Cl2 Cl 0.13982(8) 0.56728(14) 0.55870(12) 0.0281(8) Uani 0.922(11) 1 d . P Al1 Al 0.10565(7) 0.58499(4) 0.66852(5) 0.0196(2) Uani 1 1 d . . O2 O 0.38535(18) 0.57538(10) 0.89839(13) 0.0376(7) Uani 1 1 d . . O1 O 0.32203(18) 0.64804(8) 0.67173(13) 0.0281(6) Uani 1 1 d . . O4 O -0.00764(16) 0.54322(8) 0.67148(13) 0.0271(6) Uani 1 1 d . . O3 O 0.08396(18) 0.50491(9) 0.82284(13) 0.0328(6) Uani 1 1 d . . N1 N 0.32964(18) 0.48184(9) 0.70728(13) 0.0133(6) Uani 1 1 d . . N2 N 0.15150(18) 0.66607(9) 0.85055(13) 0.0129(6) Uani 1 1 d . . C40 C 0.0444(2) 0.70469(11) 0.93122(16) 0.0147(7) Uani 1 1 d . . C44 C 0.1978(2) 0.74744(11) 0.90585(16) 0.0128(6) Uani 1 1 d . . C19 C 0.5757(2) 0.60459(12) 0.76840(18) 0.0209(8) Uani 1 1 d . . H19 H 0.5893 0.6378 0.7884 0.025 Uiso 1 1 calc R . C48 C 0.4697(2) 0.73648(12) 0.81100(18) 0.0225(8) Uani 1 1 d . . H48 H 0.5294 0.7323 0.7896 0.027 Uiso 1 1 calc R . C18 C 0.5538(2) 0.59893(12) 0.69396(17) 0.0197(7) Uani 1 1 d . . H18 H 0.5547 0.6281 0.6631 0.024 Uiso 1 1 calc R . C45 C 0.2933(2) 0.74579(11) 0.87274(16) 0.0136(7) Uani 1 1 d . . C54 C 0.3811(2) 0.72390(12) 0.99886(17) 0.0219(7) Uani 1 1 d . . H54 H 0.3125 0.7284 1.0120 0.026 Uiso 1 1 calc R . C39 C 0.1299(2) 0.70687(10) 0.89598(16) 0.0127(7) Uani 1 1 d . . C49 C 0.3855(2) 0.75190(11) 0.76850(17) 0.0182(7) Uani 1 1 d . . H49 H 0.3884 0.7591 0.7182 0.022 Uiso 1 1 calc R . C14 C 0.5543(2) 0.41995(11) 0.65758(16) 0.0139(7) Uani 1 1 d . . C10 C 0.3935(2) 0.44440(11) 0.68466(15) 0.0118(6) Uani 1 1 d . . C43 C 0.1755(2) 0.78726(11) 0.95212(16) 0.0154(7) Uani 1 1 d . . H43 H 0.2189 0.8157 0.9594 0.018 Uiso 1 1 calc R . C47 C 0.4668(2) 0.72717(11) 0.88451(18) 0.0209(7) Uani 1 1 d . . H47 H 0.5252 0.7174 0.9136 0.025 Uiso 1 1 calc R . C11 C 0.3566(2) 0.39502(11) 0.66804(15) 0.0125(7) Uani 1 1 d . . C16 C 0.5285(2) 0.50861(11) 0.71045(16) 0.0134(7) Uani 1 1 d . . C58 C -0.1117(2) 0.66148(13) 0.87579(19) 0.0249(8) Uani 1 1 d . . C25 C 0.5077(2) 0.54464(12) 0.58166(16) 0.0188(7) Uani 1 1 d . . H25 H 0.5078 0.5070 0.5708 0.023 Uiso 1 1 calc R . C21 C 0.5544(2) 0.51370(11) 0.78660(16) 0.0147(7) Uani 1 1 d . . C12 C 0.4218(2) 0.35907(11) 0.64483(16) 0.0152(7) Uani 1 1 d . . H12 H 0.3991 0.3253 0.6328 0.018 Uiso 1 1 calc R . C51 C 0.2068(2) 0.77896(12) 0.75272(17) 0.0191(7) Uani 1 1 d . . H51 H 0.1471 0.7622 0.7691 0.023 Uiso 1 1 calc R . C50 C 0.2969(2) 0.75695(11) 0.79810(16) 0.0150(7) Uani 1 1 d . . C17 C 0.5303(2) 0.55071(11) 0.66359(16) 0.0152(7) Uani 1 1 d . . C32 C 0.0891(2) 0.35995(12) 0.6253(2) 0.0266(8) Uani 1 1 d . . H32 H 0.0416 0.3570 0.5842 0.032 Uiso 1 1 calc R . C42 C 0.0912(2) 0.78598(12) 0.98766(16) 0.0177(7) Uani 1 1 d . . H42 H 0.0773 0.8134 1.0191 0.021 Uiso 1 1 calc R . C53 C 0.2016(3) 0.83661(12) 0.76949(18) 0.0243(8) Uani 1 1 d . . H53A H 0.1967 0.8415 0.8217 0.036 Uiso 1 1 calc GR . H53B H 0.1438 0.8515 0.7415 0.036 Uiso 1 1 calc GR . H53C H 0.2610 0.8536 0.7560 0.036 Uiso 1 1 calc GR . C34 C 0.2102(2) 0.38779(12) 0.53911(17) 0.0218(8) Uani 1 1 d . . H34 H 0.2774 0.4032 0.5444 0.026 Uiso 1 1 calc R . C41 C 0.0273(2) 0.74500(11) 0.97756(17) 0.0181(7) Uani 1 1 d . . H41 H -0.0297 0.7444 1.0029 0.022 Uiso 1 1 calc R . C62 C 0.0012(2) 0.61443(12) 0.96347(17) 0.0198(7) Uani 1 1 d . . C13 C 0.5191(2) 0.37126(11) 0.63879(16) 0.0160(7) Uani 1 1 d . . H13 H 0.5618 0.3462 0.6218 0.019 Uiso 1 1 calc R . C22 C 0.5621(2) 0.46674(12) 0.83590(16) 0.0183(7) Uani 1 1 d . . H22 H 0.5122 0.4413 0.8152 0.022 Uiso 1 1 calc R . C46 C 0.3789(2) 0.73196(11) 0.91686(17) 0.0169(7) Uani 1 1 d . . C20 C 0.5781(2) 0.56249(12) 0.81374(17) 0.0184(7) Uani 1 1 d . . H20 H 0.5962 0.5668 0.8645 0.022 Uiso 1 1 calc R . C64 C 0.0680(3) 0.60040(15) 1.09429(19) 0.0336(9) Uani 1 1 d . . H64A H 0.0267 0.6284 1.1093 0.050 Uiso 1 1 calc GR . H64B H 0.1284 0.5987 1.1276 0.050 Uiso 1 1 calc GR . H64C H 0.0324 0.5678 1.0958 0.050 Uiso 1 1 calc GR . C15 C 0.4921(2) 0.45720(11) 0.68219(15) 0.0123(6) Uani 1 1 d . . C55 C 0.4448(3) 0.76454(14) 1.04023(19) 0.0379(10) Uani 1 1 d . . H55A H 0.5130 0.7605 1.0295 0.057 Uiso 1 1 calc GR . H55B H 0.4412 0.7604 1.0927 0.057 Uiso 1 1 calc GR . H55C H 0.4213 0.7988 1.0250 0.057 Uiso 1 1 calc GR . C52 C 0.2052(3) 0.77101(13) 0.67065(17) 0.0288(8) Uani 1 1 d . . H52A H 0.2579 0.7912 0.6523 0.043 Uiso 1 1 calc GR . H52B H 0.1418 0.7822 0.6464 0.043 Uiso 1 1 calc GR . H52C H 0.2150 0.7345 0.6605 0.043 Uiso 1 1 calc GR . C28 C 0.2527(2) 0.38086(11) 0.67736(17) 0.0155(7) Uani 1 1 d . . C67 C -0.1439(3) 0.71006(13) 0.8342(2) 0.0333(9) Uani 1 1 d . . H67 H -0.0878 0.7349 0.8375 0.040 Uiso 1 1 calc R . C27 C 0.5863(3) 0.56918(16) 0.54033(19) 0.0376(10) Uani 1 1 d . . H27A H 0.5861 0.6065 0.5478 0.056 Uiso 1 1 calc GR . H27B H 0.5727 0.5616 0.4882 0.056 Uiso 1 1 calc GR . H27C H 0.6507 0.5553 0.5584 0.056 Uiso 1 1 calc GR . C61 C -0.0629(3) 0.57265(13) 0.95577(19) 0.0290(9) Uani 1 1 d . . H61 H -0.0472 0.5423 0.9832 0.035 Uiso 1 1 calc R . C23 C 0.5436(3) 0.47672(14) 0.91469(18) 0.0363(10) Uani 1 1 d . . H23A H 0.5944 0.4997 0.9375 0.055 Uiso 1 1 calc GR . H23B H 0.5454 0.4441 0.9414 0.055 Uiso 1 1 calc GR . H23C H 0.4790 0.4927 0.9159 0.055 Uiso 1 1 calc GR . C63 C 0.0936(2) 0.61025(12) 1.01647(17) 0.0202(7) Uani 1 1 d . . H63 H 0.1290 0.6439 1.0163 0.024 Uiso 1 1 calc R . C31 C 0.0636(3) 0.34828(14) 0.6933(2) 0.0352(9) Uani 1 1 d . . H31 H -0.0008 0.3364 0.6987 0.042 Uiso 1 1 calc R . C57 C -0.0232(2) 0.65923(11) 0.92261(17) 0.0174(7) Uani 1 1 d . . C6 C -0.0897(3) 0.55634(15) 0.7141(2) 0.0360(9) Uani 1 1 d . . H6A H -0.1339 0.5818 0.6879 0.043 Uiso 1 1 calc R . H6B H -0.0651 0.5704 0.7624 0.043 Uiso 1 1 calc R . C36 C 0.3003(3) 0.37327(13) 0.81511(18) 0.0283(8) Uani 1 1 d . . H36 H 0.3576 0.3937 0.8016 0.034 Uiso 1 1 calc R . C33 C 0.1837(2) 0.37610(11) 0.61539(18) 0.0192(7) Uani 1 1 d . . C59 C -0.1727(3) 0.61837(14) 0.8703(2) 0.0325(9) Uani 1 1 d . . H59 H -0.2322 0.6194 0.8389 0.039 Uiso 1 1 calc R . C60 C -0.1483(3) 0.57433(14) 0.9095(2) 0.0338(9) Uani 1 1 d . . H60 H -0.1903 0.5452 0.9047 0.041 Uiso 1 1 calc R . C26 C 0.4061(3) 0.56519(15) 0.55396(19) 0.0351(9) Uani 1 1 d . . H26A H 0.3562 0.5477 0.5794 0.053 Uiso 1 1 calc GR . H26B H 0.3935 0.5588 0.5014 0.053 Uiso 1 1 calc GR . H26C H 0.4035 0.6022 0.5633 0.053 Uiso 1 1 calc GR . C66 C 0.1413(3) 0.42703(16) 0.4996(2) 0.0433(10) Uani 1 1 d . . H66A H 0.0742 0.4135 0.4947 0.065 Uiso 1 1 calc GR . H66B H 0.1618 0.4337 0.4511 0.065 Uiso 1 1 calc GR . H66C H 0.1437 0.4591 0.5277 0.065 Uiso 1 1 calc GR . C30 C 0.1305(3) 0.35369(14) 0.7540(2) 0.0322(9) Uani 1 1 d . . H30 H 0.1113 0.3463 0.8010 0.039 Uiso 1 1 calc R . C65 C 0.1626(3) 0.56854(13) 0.99330(18) 0.0259(8) Uani 1 1 d . . H65A H 0.1307 0.5349 0.9952 0.039 Uiso 1 1 calc GR . H65B H 0.2233 0.5686 1.0264 0.039 Uiso 1 1 calc GR . H65C H 0.1780 0.5753 0.9434 0.039 Uiso 1 1 calc GR . C29 C 0.2260(2) 0.36988(12) 0.74721(18) 0.0229(8) Uani 1 1 d . . C3 C 0.2889(2) 0.61951(12) 0.70974(18) 0.0202(7) Uani 1 1 d . . C1 C 0.1794(2) 0.63205(11) 0.81756(16) 0.0139(7) Uani 1 1 d . . C35 C 0.2144(3) 0.33975(14) 0.4924(2) 0.0400(10) Uani 1 1 d . . H35A H 0.2639 0.3161 0.5156 0.060 Uiso 1 1 calc GR . H35B H 0.2319 0.3493 0.4440 0.060 Uiso 1 1 calc GR . H35C H 0.1501 0.3229 0.4877 0.060 Uiso 1 1 calc GR . C56 C 0.4145(3) 0.66992(13) 1.0226(2) 0.0361(10) Uani 1 1 d . . H56A H 0.3691 0.6445 0.9988 0.054 Uiso 1 1 calc GR . H56B H 0.4153 0.6668 1.0757 0.054 Uiso 1 1 calc GR . H56C H 0.4807 0.6638 1.0086 0.054 Uiso 1 1 calc GR . C7 C -0.1413(4) 0.50666(19) 0.7219(3) 0.0665(15) Uani 1 1 d . . H7A H -0.1198 0.4908 0.7697 0.080 Uiso 1 1 calc R . H7B H -0.2131 0.5121 0.7184 0.080 Uiso 1 1 calc R . C4 C 0.3282(2) 0.57452(12) 0.84861(18) 0.0227(8) Uani 1 1 d . . C38 C 0.3377(4) 0.32054(18) 0.8374(3) 0.0711(17) Uani 1 1 d . . H38A H 0.2839 0.3000 0.8534 0.107 Uiso 1 1 calc GR . H38B H 0.3902 0.3236 0.8774 0.107 Uiso 1 1 calc GR . H38C H 0.3633 0.3037 0.7957 0.107 Uiso 1 1 calc GR . C69 C -0.2290(3) 0.73445(15) 0.8666(2) 0.0478(11) Uani 1 1 d . . H69A H -0.2849 0.7107 0.8624 0.072 Uiso 1 1 calc GR . H69B H -0.2475 0.7663 0.8404 0.072 Uiso 1 1 calc GR . H69C H -0.2102 0.7422 0.9182 0.072 Uiso 1 1 calc GR . C2 C 0.2916(2) 0.51774(11) 0.72922(16) 0.0148(7) Uani 1 1 d . . C9 C -0.0140(3) 0.48907(13) 0.6480(2) 0.0415(10) Uani 1 1 d . . H9A H 0.0359 0.4679 0.6769 0.050 Uiso 1 1 calc R . H9B H -0.0045 0.4859 0.5956 0.050 Uiso 1 1 calc R . C5 C 0.1420(3) 0.53251(12) 0.80329(18) 0.0220(8) Uani 1 1 d . . C37 C 0.2607(4) 0.40018(19) 0.8788(2) 0.0622(14) Uani 1 1 d . . H37A H 0.2324 0.4333 0.8625 0.093 Uiso 1 1 calc GR . H37B H 0.3142 0.4058 0.9175 0.093 Uiso 1 1 calc GR . H37C H 0.2099 0.3788 0.8974 0.093 Uiso 1 1 calc GR . C24 C 0.6638(2) 0.44220(12) 0.83402(18) 0.0254(8) Uani 1 1 d . . H24A H 0.6751 0.4349 0.7834 0.038 Uiso 1 1 calc GR . H24B H 0.6670 0.4101 0.8620 0.038 Uiso 1 1 calc GR . H24C H 0.7143 0.4659 0.8555 0.038 Uiso 1 1 calc GR . C68 C -0.1775(3) 0.69918(16) 0.7524(2) 0.0479(11) Uani 1 1 d . . H68A H -0.1244 0.6820 0.7300 0.072 Uiso 1 1 calc GR . H68B H -0.1934 0.7317 0.7271 0.072 Uiso 1 1 calc GR . H68C H -0.2356 0.6770 0.7486 0.072 Uiso 1 1 calc GR . C8 C -0.1155(4) 0.47292(19) 0.6615(3) 0.0745(16) Uani 1 1 d . . H8A H -0.1620 0.4779 0.6173 0.089 Uiso 1 1 calc R . H8B H -0.1166 0.4363 0.6761 0.089 Uiso 1 1 calc R . H14 H 0.624(2) 0.4277(11) 0.6557(16) 0.015(8) Uiso 1 1 d . . Cl2A Cl 0.1326(13) 0.5422(15) 0.5786(13) 0.040(5) Uani 0.078(11) 1 d . 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 0.0161(3) 0.0112(2) 0.0178(3) -0.00320(19) 0.0014(2) 0.0024(2) Cl1 0.0267(5) 0.0258(4) 0.0281(5) 0.0076(4) 0.0035(4) 0.0080(4) Cl2 0.0255(6) 0.0411(16) 0.0179(8) -0.0063(9) 0.0033(4) 0.0020(6) Al1 0.0187(5) 0.0202(5) 0.0193(5) -0.0028(4) -0.0003(4) 0.0024(4) O2 0.0298(15) 0.0539(17) 0.0268(14) -0.0120(13) -0.0078(13) 0.0183(13) O1 0.0370(15) 0.0178(12) 0.0315(14) 0.0002(11) 0.0142(12) -0.0035(11) O4 0.0218(13) 0.0245(13) 0.0343(14) -0.0059(11) -0.0001(11) -0.0020(10) O3 0.0347(15) 0.0266(14) 0.0383(16) 0.0054(11) 0.0097(13) -0.0080(12) N1 0.0141(14) 0.0092(13) 0.0163(14) -0.0011(11) 0.0007(11) -0.0002(11) N2 0.0129(14) 0.0096(13) 0.0158(14) 0.0004(11) -0.0003(11) -0.0005(11) C40 0.0134(16) 0.0133(15) 0.0175(17) 0.0054(13) 0.0022(14) 0.0045(13) C44 0.0135(16) 0.0123(15) 0.0123(16) 0.0033(12) 0.0004(13) 0.0014(13) C19 0.0157(18) 0.0145(16) 0.032(2) -0.0079(14) 0.0000(15) -0.0033(13) C48 0.0182(18) 0.0173(17) 0.034(2) -0.0055(14) 0.0099(16) -0.0014(14) C18 0.0207(18) 0.0144(16) 0.0243(19) 0.0044(14) 0.0032(15) -0.0005(14) C45 0.0151(16) 0.0068(14) 0.0191(17) -0.0038(12) 0.0021(14) -0.0027(12) C54 0.0195(18) 0.0238(18) 0.0220(18) 0.0035(14) -0.0001(15) 0.0019(15) C39 0.0137(16) 0.0087(14) 0.0154(16) 0.0024(12) 0.0000(13) 0.0034(12) C49 0.0247(19) 0.0129(15) 0.0179(17) -0.0004(13) 0.0070(15) -0.0048(14) C14 0.0130(17) 0.0167(16) 0.0111(16) 0.0002(12) -0.0033(13) 0.0019(13) C10 0.0142(16) 0.0116(15) 0.0093(15) 0.0010(12) -0.0007(13) 0.0050(13) C43 0.0197(17) 0.0110(15) 0.0147(16) 0.0015(12) -0.0013(14) -0.0003(13) C47 0.0173(18) 0.0152(16) 0.030(2) 0.0008(14) -0.0002(15) -0.0002(14) C11 0.0132(16) 0.0134(15) 0.0098(15) 0.0013(12) -0.0042(13) 0.0009(13) C16 0.0098(15) 0.0149(16) 0.0151(16) -0.0030(12) -0.0004(13) 0.0000(13) C58 0.0139(17) 0.0240(18) 0.037(2) 0.0070(15) 0.0033(16) 0.0010(15) C25 0.0260(19) 0.0143(16) 0.0162(17) 0.0011(13) 0.0022(14) -0.0029(14) C21 0.0081(15) 0.0169(16) 0.0186(17) -0.0035(13) -0.0011(13) 0.0029(13) C12 0.0189(17) 0.0079(14) 0.0177(17) -0.0021(12) -0.0029(14) 0.0020(13) C51 0.0180(17) 0.0190(17) 0.0206(18) 0.0019(13) 0.0033(14) -0.0055(14) C50 0.0178(17) 0.0082(15) 0.0188(18) -0.0025(12) 0.0008(14) -0.0055(13) C17 0.0146(16) 0.0156(15) 0.0156(16) 0.0019(13) 0.0028(13) 0.0005(13) C32 0.0148(18) 0.0240(18) 0.040(2) -0.0033(16) -0.0015(16) -0.0036(15) C42 0.0230(18) 0.0166(16) 0.0134(16) -0.0010(13) 0.0014(14) 0.0070(14) C53 0.027(2) 0.0223(18) 0.0239(19) 0.0074(14) 0.0049(16) 0.0034(15) C34 0.0184(18) 0.0210(17) 0.0244(19) 0.0005(14) -0.0062(15) -0.0053(14) C41 0.0153(17) 0.0196(17) 0.0209(18) 0.0035(13) 0.0090(14) 0.0057(14) C62 0.0215(18) 0.0165(17) 0.0217(18) 0.0022(13) 0.0028(15) -0.0015(14) C13 0.0183(17) 0.0150(16) 0.0145(16) -0.0024(12) 0.0014(14) 0.0067(13) C22 0.0218(18) 0.0181(16) 0.0141(17) -0.0005(13) -0.0026(14) 0.0009(14) C46 0.0178(17) 0.0107(15) 0.0223(18) 0.0012(13) 0.0030(14) -0.0014(13) C20 0.0143(17) 0.0227(18) 0.0168(17) -0.0076(13) -0.0054(14) 0.0012(14) C64 0.031(2) 0.044(2) 0.026(2) -0.0036(17) -0.0001(17) 0.0041(18) C15 0.0163(17) 0.0125(15) 0.0073(15) 0.0018(12) -0.0025(13) 0.0001(13) C55 0.060(3) 0.029(2) 0.025(2) -0.0022(16) 0.0016(19) -0.0075(19) C52 0.039(2) 0.0283(19) 0.0184(19) 0.0017(15) -0.0011(17) -0.0005(17) C28 0.0148(17) 0.0077(15) 0.0243(18) -0.0002(12) 0.0032(14) 0.0000(13) C67 0.0202(19) 0.0239(19) 0.053(3) 0.0137(17) -0.0076(18) 0.0022(16) C27 0.037(2) 0.052(3) 0.024(2) 0.0007(18) 0.0050(18) -0.011(2) C61 0.027(2) 0.0211(18) 0.037(2) 0.0127(16) -0.0055(17) -0.0045(16) C23 0.055(3) 0.033(2) 0.022(2) 0.0070(16) 0.0088(19) 0.0171(19) C63 0.0197(18) 0.0141(16) 0.0256(19) 0.0064(13) -0.0031(15) -0.0044(14) C31 0.0181(19) 0.035(2) 0.053(3) -0.0032(19) 0.0086(19) -0.0093(17) C57 0.0114(16) 0.0164(16) 0.0251(18) 0.0032(13) 0.0055(14) -0.0001(13) C6 0.020(2) 0.041(2) 0.048(3) -0.0012(19) 0.0127(18) -0.0041(17) C36 0.032(2) 0.033(2) 0.0205(19) -0.0005(15) 0.0062(16) -0.0090(17) C33 0.0169(17) 0.0115(15) 0.0289(19) -0.0042(13) 0.0004(15) -0.0010(13) C59 0.0177(19) 0.034(2) 0.044(2) 0.0128(18) -0.0038(17) -0.0050(16) C60 0.024(2) 0.0257(19) 0.050(2) 0.0083(18) -0.0032(18) -0.0106(16) C26 0.033(2) 0.053(3) 0.0181(19) -0.0034(17) -0.0022(17) 0.0084(19) C66 0.045(3) 0.047(2) 0.035(2) 0.0074(19) -0.004(2) 0.014(2) C30 0.030(2) 0.033(2) 0.036(2) -0.0013(17) 0.0155(18) -0.0065(17) C65 0.027(2) 0.0300(19) 0.0199(18) 0.0055(15) -0.0009(15) 0.0012(16) C29 0.0221(19) 0.0194(17) 0.028(2) -0.0020(14) 0.0051(16) -0.0033(15) C3 0.0218(18) 0.0173(17) 0.0212(19) -0.0074(14) 0.0008(15) 0.0042(15) C1 0.0126(16) 0.0128(16) 0.0156(17) 0.0032(13) -0.0019(14) -0.0058(13) C35 0.051(3) 0.032(2) 0.037(2) -0.0061(18) 0.010(2) -0.0022(19) C56 0.056(3) 0.025(2) 0.026(2) 0.0055(16) -0.0060(19) -0.0018(18) C7 0.054(3) 0.062(3) 0.086(4) 0.004(3) 0.021(3) -0.030(3) C4 0.0238(19) 0.0201(17) 0.025(2) -0.0047(15) 0.0045(17) 0.0093(15) C38 0.077(4) 0.052(3) 0.074(4) -0.018(3) -0.047(3) 0.022(3) C69 0.053(3) 0.028(2) 0.062(3) -0.004(2) 0.002(2) 0.017(2) C2 0.0140(16) 0.0133(16) 0.0166(17) 0.0019(13) -0.0005(14) -0.0038(13) C9 0.049(3) 0.0203(19) 0.055(3) -0.0082(18) 0.004(2) -0.0081(18) C5 0.025(2) 0.0168(17) 0.0237(19) -0.0024(14) 0.0021(16) 0.0063(16) C37 0.079(4) 0.078(3) 0.029(2) -0.012(2) -0.003(2) 0.029(3) C24 0.030(2) 0.0213(18) 0.0232(19) 0.0009(14) -0.0043(16) 0.0075(15) C68 0.050(3) 0.044(3) 0.051(3) 0.014(2) 0.010(2) 0.019(2) C8 0.076(4) 0.049(3) 0.099(4) 0.002(3) 0.015(3) -0.035(3) Cl2A 0.057(10) 0.029(13) 0.038(9) 0.018(10) 0.016(7) 0.004(7) 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' Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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 C3 Mn1 Al1 76.49(10) C3 Mn1 C1 89.60(13) C3 Mn1 C2 91.33(13) C1 Mn1 Al1 89.28(9) C1 Mn1 C2 177.10(13) C4 Mn1 Al1 174.59(10) C4 Mn1 C3 100.32(15) C4 Mn1 C1 86.31(13) C4 Mn1 C2 90.82(13) C2 Mn1 Al1 93.61(9) C5 Mn1 Al1 81.67(11) C5 Mn1 C3 158.14(14) C5 Mn1 C1 91.11(13) C5 Mn1 C4 101.53(15) C5 Mn1 C2 89.05(13) Cl2A Cl2 Al1 71.4(12) Cl1 Al1 Mn1 115.83(5) Cl1 Al1 Cl2 105.24(10) Cl2 Al1 Mn1 119.50(6) O4 Al1 Mn1 115.92(8) O4 Al1 Cl1 97.84(8) O4 Al1 Cl2 99.20(11) O4 Al1 Cl2A 85.9(9) Cl2A Al1 Mn1 113.1(6) Cl2A Al1 Cl1 122.7(10) Cl2A Al1 Cl2 20.5(11) C6 O4 Al1 123.5(2) C9 O4 Al1 124.2(2) C9 O4 C6 110.6(3) C2 N1 C10 168.1(3) C1 N2 C39 172.4(3) C39 C40 C57 121.3(3) C41 C40 C39 117.2(3) C41 C40 C57 121.3(3) C39 C44 C45 121.2(3) C43 C44 C45 121.6(3) C43 C44 C39 117.0(3) C18 C19 H19 119.8 C20 C19 H19 119.8 C20 C19 C18 120.5(3) C49 C48 H48 120.0 C47 C48 H48 120.0 C47 C48 C49 120.0(3) C19 C18 H18 119.6 C19 C18 C17 120.7(3) C17 C18 H18 119.6 C50 C45 C44 120.6(3) C46 C45 C44 118.9(3) C46 C45 C50 120.4(3) C46 C54 H54 107.5 C46 C54 C55 110.6(3) C46 C54 C56 112.7(3) C55 C54 H54 107.5 C55 C54 C56 110.8(3) C56 C54 H54 107.5 N2 C39 C44 118.0(3) C40 C39 N2 119.0(3) C40 C39 C44 123.0(3) C48 C49 H49 119.5 C48 C49 C50 121.1(3) C50 C49 H49 119.5 C13 C14 C15 120.5(3) C13 C14 H14 119.5(18) C15 C14 H14 119.9(18) N1 C10 C11 118.7(3) C15 C10 N1 118.6(3) C15 C10 C11 122.6(3) C44 C43 H43 119.5 C42 C43 C44 121.1(3) C42 C43 H43 119.5 C48 C47 H47 119.6 C48 C47 C46 120.9(3) C46 C47 H47 119.6 C10 C11 C28 121.7(3) C12 C11 C10 117.1(3) C12 C11 C28 121.2(3) C21 C16 C15 117.8(3) C17 C16 C21 121.3(3) C17 C16 C15 120.7(3) C57 C58 C67 121.8(3) C59 C58 C67 119.4(3) C59 C58 C57 118.7(3) C17 C25 H25 107.2 C17 C25 C27 111.8(3) C17 C25 C26 112.4(3) C27 C25 H25 107.2 C27 C25 C26 110.6(3) C26 C25 H25 107.2 C16 C21 C22 120.7(3) C20 C21 C16 117.8(3) C20 C21 C22 121.3(3) C11 C12 H12 119.2 C13 C12 C11 121.6(3) C13 C12 H12 119.2 C50 C51 H51 108.1 C50 C51 C53 107.9(2) C53 C51 H51 108.1 C52 C51 H51 108.1 C52 C51 C50 114.8(3) C52 C51 C53 109.6(3) C45 C50 C51 120.2(3) C49 C50 C45 118.9(3) C49 C50 C51 120.7(3) C18 C17 C25 120.4(3) C16 C17 C18 118.3(3) C16 C17 C25 121.2(3) C31 C32 H32 119.5 C31 C32 C33 121.0(3) C33 C32 H32 119.5 C43 C42 H42 119.9 C41 C42 C43 120.2(3) C41 C42 H42 119.9 C51 C53 H53A 109.5 C51 C53 H53B 109.5 C51 C53 H53C 109.5 H53A C53 H53B 109.5 H53A C53 H53C 109.5 H53B C53 H53C 109.5 C33 C34 H34 107.2 C33 C34 C66 112.4(3) C33 C34 C35 112.6(3) C66 C34 H34 107.2 C35 C34 H34 107.2 C35 C34 C66 109.8(3) C40 C41 H41 119.3 C42 C41 C40 121.5(3) C42 C41 H41 119.3 C61 C62 C63 118.9(3) C61 C62 C57 118.6(3) C57 C62 C63 122.6(3) C14 C13 H13 120.0 C12 C13 C14 120.1(3) C12 C13 H13 120.0 C21 C22 H22 107.6 C21 C22 C23 115.1(3) C21 C22 C24 109.2(3) C23 C22 H22 107.6 C23 C22 C24 109.5(3) C24 C22 H22 107.6 C45 C46 C54 122.7(3) C47 C46 C45 118.6(3) C47 C46 C54 118.6(3) C19 C20 C21 121.2(3) C19 C20 H20 119.4 C21 C20 H20 119.4 H64A C64 H64B 109.5 H64A C64 H64C 109.5 H64B C64 H64C 109.5 C63 C64 H64A 109.5 C63 C64 H64B 109.5 C63 C64 H64C 109.5 C14 C15 C10 118.0(3) C14 C15 C16 122.6(3) C10 C15 C16 119.3(3) C54 C55 H55A 109.5 C54 C55 H55B 109.5 C54 C55 H55C 109.5 H55A C55 H55B 109.5 H55A C55 H55C 109.5 H55B C55 H55C 109.5 C51 C52 H52A 109.5 C51 C52 H52B 109.5 C51 C52 H52C 109.5 H52A C52 H52B 109.5 H52A C52 H52C 109.5 H52B C52 H52C 109.5 C33 C28 C11 119.7(3) C29 C28 C11 119.7(3) C29 C28 C33 120.5(3) C58 C67 H67 109.0 C58 C67 C68 112.2(3) C69 C67 C58 110.4(3) C69 C67 H67 109.0 C69 C67 C68 107.3(3) C68 C67 H67 109.0 C25 C27 H27A 109.5 C25 C27 H27B 109.5 C25 C27 H27C 109.5 H27A C27 H27B 109.5 H27A C27 H27C 109.5 H27B C27 H27C 109.5 C62 C61 H61 119.2 C60 C61 C62 121.6(3) C60 C61 H61 119.2 C22 C23 H23A 109.5 C22 C23 H23B 109.5 C22 C23 H23C 109.5 H23A C23 H23B 109.5 H23A C23 H23C 109.5 H23B C23 H23C 109.5 C62 C63 C64 110.9(3) C62 C63 H63 107.9 C62 C63 C65 111.7(3) C64 C63 H63 107.9 C65 C63 C64 110.5(3) C65 C63 H63 107.9 C32 C31 H31 119.7 C32 C31 C30 120.6(3) C30 C31 H31 119.7 C58 C57 C40 120.8(3) C62 C57 C40 119.1(3) C62 C57 C58 120.1(3) O4 C6 H6A 110.9 O4 C6 H6B 110.9 O4 C6 C7 104.2(3) H6A C6 H6B 108.9 C7 C6 H6A 110.9 C7 C6 H6B 110.9 C29 C36 H36 107.4 C38 C36 H36 107.4 C38 C36 C29 110.4(3) C38 C36 C37 110.4(4) C37 C36 H36 107.4 C37 C36 C29 113.5(3) C32 C33 C34 119.7(3) C32 C33 C28 118.4(3) C28 C33 C34 121.8(3) C58 C59 H59 119.4 C60 C59 C58 121.3(3) C60 C59 H59 119.4 C61 C60 C59 119.8(3) C61 C60 H60 120.1 C59 C60 H60 120.1 C25 C26 H26A 109.5 C25 C26 H26B 109.5 C25 C26 H26C 109.5 H26A C26 H26B 109.5 H26A C26 H26C 109.5 H26B C26 H26C 109.5 C34 C66 H66A 109.5 C34 C66 H66B 109.5 C34 C66 H66C 109.5 H66A C66 H66B 109.5 H66A C66 H66C 109.5 H66B C66 H66C 109.5 C31 C30 H30 119.6 C31 C30 C29 120.7(3) C29 C30 H30 119.6 C63 C65 H65A 109.5 C63 C65 H65B 109.5 C63 C65 H65C 109.5 H65A C65 H65B 109.5 H65A C65 H65C 109.5 H65B C65 H65C 109.5 C28 C29 C36 121.5(3) C30 C29 C28 118.7(3) C30 C29 C36 119.7(3) O1 C3 Mn1 178.3(3) N2 C1 Mn1 174.7(3) C34 C35 H35A 109.5 C34 C35 H35B 109.5 C34 C35 H35C 109.5 H35A C35 H35B 109.5 H35A C35 H35C 109.5 H35B C35 H35C 109.5 C54 C56 H56A 109.5 C54 C56 H56B 109.5 C54 C56 H56C 109.5 H56A C56 H56B 109.5 H56A C56 H56C 109.5 H56B C56 H56C 109.5 C6 C7 H7A 110.3 C6 C7 H7B 110.3 H7A C7 H7B 108.6 C8 C7 C6 106.9(4) C8 C7 H7A 110.3 C8 C7 H7B 110.3 O2 C4 Mn1 177.3(3) C36 C38 H38A 109.5 C36 C38 H38B 109.5 C36 C38 H38C 109.5 H38A C38 H38B 109.5 H38A C38 H38C 109.5 H38B C38 H38C 109.5 C67 C69 H69A 109.5 C67 C69 H69B 109.5 C67 C69 H69C 109.5 H69A C69 H69B 109.5 H69A C69 H69C 109.5 H69B C69 H69C 109.5 N1 C2 Mn1 176.2(3) O4 C9 H9A 110.9 O4 C9 H9B 110.9 O4 C9 C8 104.3(3) H9A C9 H9B 108.9 C8 C9 H9A 110.9 C8 C9 H9B 110.9 O3 C5 Mn1 179.1(3) C36 C37 H37A 109.5 C36 C37 H37B 109.5 C36 C37 H37C 109.5 H37A C37 H37B 109.5 H37A C37 H37C 109.5 H37B C37 H37C 109.5 C22 C24 H24A 109.5 C22 C24 H24B 109.5 C22 C24 H24C 109.5 H24A C24 H24B 109.5 H24A C24 H24C 109.5 H24B C24 H24C 109.5 C67 C68 H68A 109.5 C67 C68 H68B 109.5 C67 C68 H68C 109.5 H68A C68 H68B 109.5 H68A C68 H68C 109.5 H68B C68 H68C 109.5 C7 C8 C9 104.7(4) C7 C8 H8A 110.8 C7 C8 H8B 110.8 C9 C8 H8A 110.8 C9 C8 H8B 110.8 H8A C8 H8B 108.9 Cl2 Cl2A Al1 88.1(17) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Mn1 Al1 2.4541(10) Mn1 C3 1.837(4) Mn1 C1 1.894(3) Mn1 C4 1.829(3) Mn1 C2 1.898(3) Mn1 C5 1.815(4) Cl1 Al1 2.1582(12) Cl2 Al1 2.1724(19) Cl2 Cl2A 0.76(4) Al1 O4 1.900(2) Al1 Cl2A 2.060(16) O2 C4 1.143(4) O1 C3 1.146(4) O4 C6 1.476(4) O4 C9 1.474(4) O3 C5 1.156(4) N1 C10 1.401(4) N1 C2 1.162(4) N2 C39 1.402(4) N2 C1 1.160(4) C40 C39 1.398(4) C40 C41 1.388(4) C40 C57 1.500(4) C44 C45 1.499(4) C44 C39 1.406(4) C44 C43 1.395(4) C19 H19 0.9500 C19 C18 1.382(4) C19 C20 1.376(4) C48 H48 0.9500 C48 C49 1.386(4) C48 C47 1.381(5) C18 H18 0.9500 C18 C17 1.398(4) C45 C50 1.411(4) C45 C46 1.403(4) C54 H54 1.0000 C54 C46 1.522(4) C54 C55 1.525(5) C54 C56 1.528(4) C49 H49 0.9500 C49 C50 1.386(4) C14 C13 1.387(4) C14 C15 1.396(4) C14 H14 0.98(3) C10 C11 1.403(4) C10 C15 1.397(4) C43 H43 0.9500 C43 C42 1.385(4) C47 H47 0.9500 C47 C46 1.403(4) C11 C12 1.391(4) C11 C28 1.496(4) C16 C21 1.418(4) C16 C17 1.397(4) C16 C15 1.502(4) C58 C67 1.520(4) C58 C57 1.416(4) C58 C59 1.396(5) C25 H25 1.0000 C25 C17 1.518(4) C25 C27 1.522(5) C25 C26 1.528(5) C21 C22 1.520(4) C21 C20 1.391(4) C12 H12 0.9500 C12 C13 1.385(4) C51 H51 1.0000 C51 C50 1.529(4) C51 C53 1.535(4) C51 C52 1.524(4) C32 H32 0.9500 C32 C31 1.370(5) C32 C33 1.391(5) C42 H42 0.9500 C42 C41 1.380(4) C53 H53A 0.9800 C53 H53B 0.9800 C53 H53C 0.9800 C34 H34 1.0000 C34 C33 1.518(5) C34 C66 1.524(5) C34 C35 1.522(5) C41 H41 0.9500 C62 C61 1.396(4) C62 C63 1.521(4) C62 C57 1.409(4) C13 H13 0.9500 C22 H22 1.0000 C22 C23 1.522(5) C22 C24 1.536(4) C20 H20 0.9500 C64 H64A 0.9800 C64 H64B 0.9800 C64 H64C 0.9800 C64 C63 1.533(5) C55 H55A 0.9800 C55 H55B 0.9800 C55 H55C 0.9800 C52 H52A 0.9800 C52 H52B 0.9800 C52 H52C 0.9800 C28 C33 1.411(4) C28 C29 1.403(4) C67 H67 1.0000 C67 C69 1.504(5) C67 C68 1.556(5) C27 H27A 0.9800 C27 H27B 0.9800 C27 H27C 0.9800 C61 H61 0.9500 C61 C60 1.375(5) C23 H23A 0.9800 C23 H23B 0.9800 C23 H23C 0.9800 C63 H63 1.0000 C63 C65 1.528(5) C31 H31 0.9500 C31 C30 1.378(5) C6 H6A 0.9900 C6 H6B 0.9900 C6 C7 1.487(5) C36 H36 1.0000 C36 C29 1.532(5) C36 C38 1.507(5) C36 C37 1.514(5) C59 H59 0.9500 C59 C60 1.378(5) C60 H60 0.9500 C26 H26A 0.9800 C26 H26B 0.9800 C26 H26C 0.9800 C66 H66A 0.9800 C66 H66B 0.9800 C66 H66C 0.9800 C30 H30 0.9500 C30 C29 1.391(5) C65 H65A 0.9800 C65 H65B 0.9800 C65 H65C 0.9800 C35 H35A 0.9800 C35 H35B 0.9800 C35 H35C 0.9800 C56 H56A 0.9800 C56 H56B 0.9800 C56 H56C 0.9800 C7 H7A 0.9900 C7 H7B 0.9900 C7 C8 1.487(7) C38 H38A 0.9800 C38 H38B 0.9800 C38 H38C 0.9800 C69 H69A 0.9800 C69 H69B 0.9800 C69 H69C 0.9800 C9 H9A 0.9900 C9 H9B 0.9900 C9 C8 1.497(6) C37 H37A 0.9800 C37 H37B 0.9800 C37 H37C 0.9800 C24 H24A 0.9800 C24 H24B 0.9800 C24 H24C 0.9800 C68 H68A 0.9800 C68 H68B 0.9800 C68 H68C 0.9800 C8 H8A 0.9900 C8 H8B 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 Mn1 Al1 O4 C6 81.8(3) Mn1 Al1 O4 C9 -82.1(3) Cl1 Al1 O4 C6 -42.0(3) Cl1 Al1 O4 C9 154.1(3) Cl2 Al1 O4 C6 -148.9(3) Cl2 Al1 O4 C9 47.2(3) Al1 O4 C6 C7 -160.5(3) Al1 O4 C9 C8 179.2(3) O4 C6 C7 C8 -22.5(5) O4 C9 C8 C7 -26.9(5) N1 C10 C11 C12 179.2(3) N1 C10 C11 C28 -3.0(4) N1 C10 C15 C14 -178.2(3) N1 C10 C15 C16 5.8(4) C44 C45 C50 C49 -176.0(3) C44 C45 C50 C51 9.6(4) C44 C45 C46 C54 -6.5(4) C44 C45 C46 C47 175.8(3) C44 C43 C42 C41 -0.2(4) C19 C18 C17 C16 0.7(5) C19 C18 C17 C25 -179.1(3) C48 C49 C50 C45 -0.4(4) C48 C49 C50 C51 174.0(3) C48 C47 C46 C45 0.8(4) C48 C47 C46 C54 -176.9(3) C18 C19 C20 C21 -2.8(5) C45 C44 C39 N2 -3.7(4) C45 C44 C39 C40 174.0(3) C45 C44 C43 C42 -174.0(3) C39 C40 C41 C42 1.0(4) C39 C40 C57 C58 -102.2(4) C39 C40 C57 C62 79.6(4) C39 C44 C45 C50 78.5(4) C39 C44 C45 C46 -100.3(3) C39 C44 C43 C42 1.3(4) C49 C48 C47 C46 1.5(5) C10 C11 C12 C13 0.4(4) C10 C11 C28 C33 105.1(3) C10 C11 C28 C29 -78.1(4) C43 C44 C45 C50 -106.4(3) C43 C44 C45 C46 74.9(4) C43 C44 C39 N2 -179.1(2) C43 C44 C39 C40 -1.4(4) C43 C42 C41 C40 -1.0(5) C47 C48 C49 C50 -1.7(5) C11 C10 C15 C14 4.2(4) C11 C10 C15 C16 -171.7(3) C11 C12 C13 C14 1.4(4) C11 C28 C33 C32 176.3(3) C11 C28 C33 C34 -3.4(4) C11 C28 C29 C36 1.5(4) C11 C28 C29 C30 -176.0(3) C16 C21 C22 C23 -153.0(3) C16 C21 C22 C24 83.4(3) C16 C21 C20 C19 0.5(5) C58 C59 C60 C61 0.7(6) C21 C16 C17 C18 -3.1(5) C21 C16 C17 C25 176.7(3) C21 C16 C15 C14 -92.7(4) C21 C16 C15 C10 83.1(3) C12 C11 C28 C33 -77.1(4) C12 C11 C28 C29 99.7(3) C50 C45 C46 C54 174.7(3) C50 C45 C46 C47 -2.9(4) C17 C16 C21 C22 -173.8(3) C17 C16 C21 C20 2.5(4) C17 C16 C15 C14 91.5(4) C17 C16 C15 C10 -92.7(4) C32 C31 C30 C29 -1.6(6) C53 C51 C50 C45 79.0(3) C53 C51 C50 C49 -95.3(3) C41 C40 C39 N2 177.9(3) C41 C40 C39 C44 0.2(4) C41 C40 C57 C58 81.3(4) C41 C40 C57 C62 -96.9(4) C62 C61 C60 C59 -0.9(6) C13 C14 C15 C10 -2.3(4) C13 C14 C15 C16 173.6(3) C22 C21 C20 C19 176.7(3) C46 C45 C50 C49 2.7(4) C46 C45 C50 C51 -171.7(3) C20 C19 C18 C17 2.2(5) C20 C21 C22 C23 30.8(4) C20 C21 C22 C24 -92.7(3) C15 C14 C13 C12 -0.5(4) C15 C10 C11 C12 -3.3(4) C15 C10 C11 C28 174.5(3) C15 C16 C21 C22 10.4(4) C15 C16 C21 C20 -173.3(3) C15 C16 C17 C18 172.6(3) C15 C16 C17 C25 -7.6(4) C55 C54 C46 C45 -114.2(3) C55 C54 C46 C47 63.4(4) C52 C51 C50 C45 -158.4(3) C52 C51 C50 C49 27.3(4) C28 C11 C12 C13 -177.4(3) C67 C58 C57 C40 -1.9(5) C67 C58 C57 C62 176.2(3) C67 C58 C59 C60 -177.1(4) C27 C25 C17 C18 50.4(4) C27 C25 C17 C16 -129.4(3) C61 C62 C63 C64 -59.9(4) C61 C62 C63 C65 63.8(4) C61 C62 C57 C40 179.1(3) C61 C62 C57 C58 0.9(5) C63 C62 C61 C60 179.1(3) C63 C62 C57 C40 0.2(5) C63 C62 C57 C58 -178.0(3) C31 C32 C33 C34 178.9(3) C31 C32 C33 C28 -0.8(5) C31 C30 C29 C28 0.3(5) C31 C30 C29 C36 -177.3(3) C57 C40 C39 N2 1.4(4) C57 C40 C39 C44 -176.4(3) C57 C40 C41 C42 177.6(3) C57 C58 C67 C69 -107.8(4) C57 C58 C67 C68 132.7(4) C57 C58 C59 C60 0.2(6) C57 C62 C61 C60 0.1(5) C57 C62 C63 C64 119.0(3) C57 C62 C63 C65 -117.3(3) C6 O4 C9 C8 13.5(4) C6 C7 C8 C9 31.2(6) C33 C32 C31 C30 1.8(5) C33 C28 C29 C36 178.2(3) C33 C28 C29 C30 0.7(5) C59 C58 C67 C69 69.5(5) C59 C58 C67 C68 -50.1(5) C59 C58 C57 C40 -179.2(3) C59 C58 C57 C62 -1.1(5) C26 C25 C17 C18 -74.8(4) C26 C25 C17 C16 105.4(3) C66 C34 C33 C32 54.8(4) C66 C34 C33 C28 -125.6(3) C29 C28 C33 C32 -0.5(4) C29 C28 C33 C34 179.9(3) C35 C34 C33 C32 -69.9(4) C35 C34 C33 C28 109.8(3) C56 C54 C46 C45 121.2(3) C56 C54 C46 C47 -61.2(4) C38 C36 C29 C28 -100.0(4) C38 C36 C29 C30 77.4(5) C2 N1 C10 C11 168.6(13) C2 N1 C10 C15 -9.0(15) C9 O4 C6 C7 5.3(4) C37 C36 C29 C28 135.4(4) C37 C36 C29 C30 -47.2(5) Cl2A Al1 O4 C6 -164.5(10) Cl2A Al1 O4 C9 31.6(10)