data_2009105 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 1766 _journal_page_last 1769 _publ_section_title ; (1R,2R)-(-)-[Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamine]- chloromanganese(III), an (R,R)-Jacobsen catalyst ; loop_ _publ_author_name 'Yoon, Jae Woong' 'Yoon, Tae-Sung' 'Lee, Soon Won' 'Shin, Whanchul' _chemical_name_common "(R,R)-Jacobsen's Catalyst" _chemical_formula_moiety 'C36 H52 Cl Mn N2 O2' _chemical_formula_sum 'C36 H52 Cl Mn N2 O2' _chemical_formula_iupac '[Mn Cl (C36 H52 N2 O2)]' _chemical_formula_weight 635.19 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 13.0824(19) _cell_length_b 18.808(3) _cell_length_c 29.608(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 7285.2(19) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.158 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Mn .31310(5) .60885(3) .68001(2) .04628(17) Uani d . 1 . . Mn Cl .43866(11) .64348(7) .73411(5) .0744(4) Uani d . 1 . . Cl O1 .3737(3) .53274(16) .64948(11) .0562(8) Uani d . 1 . . O C2 .3668(4) .4633(2) .65431(15) .0493(11) Uani d . 1 . . C C3 .4247(4) .4177(2) .62587(15) .0518(11) Uani d . 1 . . C C4 .4104(4) .3454(2) .63086(17) .0574(12) Uani d . 1 . . C H4 .4485 .3157 .6122 .075 Uiso calc R 1 . . H C5 .3438(4) .3129(2) .66135(17) .0547(12) Uani d . 1 . . C C6 .2887(4) .3577(2) .68924(17) .0597(13) Uani d . 1 . . C H6 .2432 .3384 .7100 .078 Uiso calc R 1 . . H C7 .3001(4) .4327(2) .68683(14) .0501(10) Uani d . 1 . . C C8 .2427(4) .4739(2) .71767(15) .0519(11) Uani d . 1 . . C H8 .2009 .4492 .7376 .067 Uiso calc R 1 . . H N9 .2423(3) .54240(18) .72102(12) .0473(8) Uani d . 1 . . N C10 .1807(4) .5806(2) .75461(14) .0500(10) Uani d . 1 . . C H10 .2285 .6045 .7751 .065 Uiso calc R 1 . . H C11 .1084(4) .5378(3) .78356(17) .0641(13) Uani d . 1 . . C H11A .1466 .5029 .8008 .083 Uiso calc R 1 . . H H11B .0601 .5127 .7645 .083 Uiso calc R 1 . . H C12 .0507(5) .5872(3) .81574(18) .0735(15) Uani d . 1 . . C H12A .0020 .5596 .8332 .096 Uiso calc R 1 . . H H12B .0988 .6086 .8367 .096 Uiso calc R 1 . . H C13 -.0055(5) .6454(3) .7903(2) .0820(17) Uani d . 1 . . C H13A -.0386 .6767 .8118 .107 Uiso calc R 1 . . H H13B -.0582 .6241 .7717 .107 Uiso calc R 1 . . H C14 .0661(4) .6887(3) .76060(18) .0672(14) Uani d . 1 . . C H14A .0271 .7232 .7434 .087 Uiso calc R 1 . . H H14B .1146 .7142 .7793 .087 Uiso calc R 1 . . H C15 .1227(4) .6394(2) .72874(16) .0522(11) Uani d . 1 . . C H15 .0716 .6161 .7096 .068 Uiso calc R 1 . . H N16 .1992(3) .67305(19) .69841(12) .0482(8) Uani d . 1 . . N C17 .1884(4) .7380(2) .68476(15) .0529(10) Uani d . 1 . . C H17 .1387 .7651 .6992 .069 Uiso calc R 1 . . H C18 .2449(4) .7724(2) .64980(16) .0516(11) Uani d . 1 . . C C19 .2173(4) .8432(3) .63910(18) .0610(13) Uani d . 1 . . C H19 .1698 .8669 .6570 .079 Uiso calc R 1 . . H C20 .2598(5) .8772(3) .60264(18) .0654(14) Uani d . 1 . . C C21 .3346(5) .8403(3) .57872(18) .0726(16) Uani d . 1 . . C H21 .3663 .8639 .5550 .094 Uiso calc R 1 . . H C22 .3653(4) .7721(3) .58729(19) .0653(14) Uani d . 1 . . C C23 .3197(4) .7359(2) .62413(15) .0519(10) Uani d . 1 . . C O24 .3436(3) .66906(16) .63211(11) .0561(8) Uani d . 1 . . O C25 .4937(4) .4479(3) .58812(15) .0576(12) Uani d . 1 . . C C26 .5679(5) .5039(3) .6053(2) .0794(17) Uani d . 1 . . C H26A .6028 .4862 .6315 .103 Uiso calc R 1 . . H H26B .5309 .5462 .6131 .103 Uiso calc R 1 . . H H26C .6169 .5146 .5822 .103 Uiso calc R 1 . . H C27 .4242(6) .4788(4) .5524(2) .102(2) Uani d . 1 . . C H27A .3779 .5119 .5662 .133 Uiso calc R 1 . . H H27B .3861 .4412 .5383 .133 Uiso calc R 1 . . H H27C .4646 .5029 .5301 .133 Uiso calc R 1 . . H C28 .5603(5) .3892(3) .5675(2) .0881(19) Uani d . 1 . . C H28A .5173 .3529 .5549 .115 Uiso calc R 1 . . H H28B .6030 .3689 .5905 .115 Uiso calc R 1 . . H H28C .6024 .4091 .5441 .115 Uiso calc R 1 . . H C29 .3251(4) .2329(2) .6611(2) .0649(13) Uani d . 1 . . C C30 .2403(7) .2182(4) .6265(3) .120(3) Uani d . 1 . . C H30A .2625 .1819 .6060 .156 Uiso calc R 1 . . H H30B .2257 .2609 .6100 .156 Uiso calc R 1 . . H H30C .1798 .2026 .6419 .156 Uiso calc R 1 . . H C31 .4223(6) .1918(3) .6500(3) .107(3) Uani d . 1 . . C H31A .4809 .2202 .6573 .139 Uiso calc R 1 . . H H31B .4232 .1806 .6183 .139 Uiso calc R 1 . . H H31C .4240 .1486 .6672 .139 Uiso calc R 1 . . H C32 .2908(6) .2060(3) .7074(2) .096(2) Uani d . 1 . . C H32A .2661 .1582 .7046 .125 Uiso calc R 1 . . H H32B .2371 .2360 .7187 .125 Uiso calc R 1 . . H H32C .3476 .2071 .7279 .125 Uiso calc R 1 . . H C33 .2300(6) .9523(3) .5875(2) .0843(18) Uani d . 1 . . C C34 .1585(7) .9872(4) .6209(3) .140(4) Uani d . 1 . . C H34A .1509 1.0366 .6135 .182 Uiso calc R 1 . . H H34B .1863 .9829 .6508 .182 Uiso calc R 1 . . H H34C .0930 .9642 .6197 .182 Uiso calc R 1 . . H C35 .3243(7) .9990(3) .5841(3) .115(3) Uani d . 1 . . C H35A .3154 1.0328 .5601 .150 Uiso calc R 1 . . H H35B .3830 .9699 .5779 .150 Uiso calc R 1 . . H H35C .3342 1.0237 .6121 .150 Uiso calc R 1 . . H C36 .1851(9) .9473(4) .5409(3) .171(5) Uani d . 1 . . C H36A .1724 .8983 .5337 .222 Uiso calc R 1 . . H H36B .2321 .9670 .5194 .222 Uiso calc R 1 . . H H36C .1219 .9733 .5399 .222 Uiso calc R 1 . . H C37 .4470(6) .7338(3) .5582(3) .104(3) Uani d . 1 . . C C38 .4923(8) .7844(4) .5220(3) .175(5) Uani d . 1 . . C H38A .5591 .7681 .5135 .228 Uiso calc R 1 . . H H38B .4973 .8316 .5342 .228 Uiso calc R 1 . . H H38C .4486 .7849 .4960 .228 Uiso calc R 1 . . H C39 .3941(8) .6717(4) .5327(2) .131(4) Uani d . 1 . . C H39A .4359 .6299 .5345 .170 Uiso calc R 1 . . H H39B .3849 .6846 .5015 .170 Uiso calc R 1 . . H H39C .3287 .6624 .5461 .170 Uiso calc R 1 . . H C40 .5332(6) .7060(4) .5883(3) .132(3) Uani d . 1 . . C H40A .5049 .6882 .6160 .171 Uiso calc R 1 . . H H40B .5799 .7440 .5949 .171 Uiso calc R 1 . . H H40C .5688 .6685 .5730 .171 Uiso calc R 1 . . H Mn' .19108(5) .91613(3) .82443(2) .04583(17) Uani d . 1 . . Mn Cl' .06883(13) .89367(8) .76663(5) .0841(5) Uani d . 1 . . Cl O1' .1660(3) .85349(17) .87257(11) .0608(9) Uani d . 1 . . O C2' .1968(4) .7882(2) .88115(15) .0516(10) Uani d . 1 . . C C3' .1622(4) .7543(2) .92179(16) .0605(13) Uani d . 1 . . C C4' .1948(5) .6863(2) .92999(15) .0622(13) Uani d . 1 . . C H4' .1702 .6637 .9557 .081 Uiso calc R 1 . . H C5' .2635(4) .6479(2) .90204(16) .0552(12) Uani d . 1 . . C C6' .2972(4) .6817(2) .86433(15) .0516(11) Uani d . 1 . . C H6' .3421 .6583 .8450 .067 Uiso calc R 1 . . H C7' .2653(4) .7524(2) .85375(15) .0496(10) Uani d . 1 . . C C8' .3100(4) .7846(2) .81424(13) .0494(10) Uani d . 1 . . C H8' .3560 .7573 .7977 .064 Uiso calc R 1 . . H N9' .2914(3) .84843(18) .79984(11) .0464(8) Uani d . 1 . . N C10' .3407(4) .8772(2) .75920(15) .0478(10) Uani d . 1 . . C H10' .2889 .8792 .7353 .062 Uiso calc R 1 . . H C11' .4330(4) .8374(3) .74043(16) .0606(12) Uani d . 1 . . C H11C .4864 .8352 .7631 .079 Uiso calc R 1 . . H H11D .4137 .7891 .7327 .079 Uiso calc R 1 . . H C12' .4726(5) .8757(3) .69861(17) .0681(14) Uani d . 1 . . C H12C .5339 .8520 .6879 .088 Uiso calc R 1 . . H H12D .4216 .8729 .6749 .088 Uiso calc R 1 . . H C13' .4967(5) .9531(3) .70814(19) .0754(16) Uani d . 1 . . C H13C .5167 .9762 .6802 .098 Uiso calc R 1 . . H H13D .5539 .9558 .7289 .098 Uiso calc R 1 . . H C14' .4054(4) .9926(3) .72846(18) .0648(14) Uani d . 1 . . C H14C .4247 1.0411 .7357 .084 Uiso calc R 1 . . H H14D .3498 .9942 .7068 .084 Uiso calc R 1 . . H C15' .3711(4) .9543(2) .77076(15) .0501(10) Uani d . 1 . . C H15' .4289 .9527 .7918 .065 Uiso calc R 1 . . H N16' .2831(3) .98630(18) .79455(12) .0472(9) Uani d . 1 . . N C17' .2794(4) 1.0547(2) .80060(14) .0501(11) Uani d . 1 . . C H17' .3305 1.0816 .7870 .065 Uiso calc R 1 . . H C18' .2043(4) 1.0925(2) .82612(15) .0523(11) Uani d . 1 . . C C19' .2128(4) 1.1675(2) .82630(16) .0590(12) Uani d . 1 . . C H19' .2643 1.1890 .8095 .077 Uiso calc R 1 . . H C20' .1466(4) 1.2094(2) .85084(17) .0584(12) Uani d . 1 . . C C21' .0686(4) 1.1736(2) .87402(15) .0533(11) Uani d . 1 . . C H21' .0203 1.2012 .8890 .069 Uiso calc R 1 . . H C22' .0576(4) 1.1002(2) .87641(14) .0485(10) Uani d . 1 . . C C23' .1292(4) 1.0584(2) .85206(15) .0482(10) Uani d . 1 . . C O24' .1268(3) .98864(16) .85648(11) .0562(8) Uani d . 1 . . O C25' .0901(5) .7937(3) .95454(19) .0772(17) Uani d . 1 . . C C26' -.0066(5) .8182(4) .9303(3) .104(2) Uani d . 1 . . C H26D .0112 .8377 .9014 .135 Uiso calc R 1 . . H H26E -.0402 .8540 .9480 .135 Uiso calc R 1 . . H H26F -.0517 .7785 .9262 .135 Uiso calc R 1 . . H C27' .1501(6) .8567(3) .9754(2) .096(2) Uani d . 1 . . C H27D .1165 .9005 .9679 .124 Uiso calc R 1 . . H H27E .2184 .8572 .9635 .124 Uiso calc R 1 . . H H27F .1526 .8514 1.0076 .124 Uiso calc R 1 . . H C28' .0584(8) .7457(4) .9939(2) .115(3) Uani d . 1 . . C H28D .0591 .7727 1.0215 .149 Uiso calc R 1 . . H H28E .1055 .7068 .9964 .149 Uiso calc R 1 . . H H28F -.0092 .7277 .9887 .149 Uiso calc R 1 . . H C29' .2966(5) .5730(2) .91565(17) .0662(14) Uani d . 1 . . C C30' .3581(10) .5787(5) .9588(3) .189(6) Uani d . 1 . . C H30D .3164 .5648 .9839 .245 Uiso calc R 1 . . H H30E .3802 .6270 .9628 .245 Uiso calc R 1 . . H H30F .4166 .5481 .9569 .245 Uiso calc R 1 . . H C31' .2008(7) .5288(3) .9266(3) .124(3) Uani d . 1 . . C H31D .1411 .5582 .9238 .161 Uiso calc R 1 . . H H31E .2054 .5111 .9570 .161 Uiso calc R 1 . . H H31F .1960 .4896 .9060 .161 Uiso calc R 1 . . H C32' .3485(7) .5352(4) .8792(2) .129(4) Uani d . 1 . . C H32D .3153 .5456 .8511 .167 Uiso calc R 1 . . H H32E .3457 .4850 .8848 .167 Uiso calc R 1 . . H H32F .4185 .5503 .8778 .167 Uiso calc R 1 . . H C33' .1576(4) 1.2902(3) .8549(2) .0651(14) Uani d . 1 . . C C34' .2457(8) 1.3178(3) .8259(4) .156(4) Uani d . 1 . . C H34D .3057 1.2897 .8315 .203 Uiso calc R 1 . . H H34E .2592 1.3665 .8334 .203 Uiso calc R 1 . . H H34F .2275 1.3143 .7946 .203 Uiso calc R 1 . . H C35' .0632(6) 1.3268(3) .8432(5) .182(6) Uani d . 1 . . C H35D .0310 1.3030 .8183 .237 Uiso calc R 1 . . H H35E .0783 1.3750 .8348 .237 Uiso calc R 1 . . H H35F .0180 1.3267 .8687 .237 Uiso calc R 1 . . H C36' .1831(8) 1.3075(4) .9040(3) .131(3) Uani d . 1 . . C H36D .2086 1.3553 .9060 .170 Uiso calc R 1 . . H H36E .2342 1.2751 .9148 .170 Uiso calc R 1 . . H H36F .1226 1.3031 .9221 .170 Uiso calc R 1 . . H C37' -.0241(4) 1.0660(3) .90648(16) .0555(11) Uani d . 1 . . C C38' -.1012(4) 1.1205(3) .92525(18) .0697(14) Uani d . 1 . . C H38D -.1290 1.1033 .9532 .091 Uiso calc R 1 . . H H38E -.1555 1.1273 .9038 .091 Uiso calc R 1 . . H H38F -.0672 1.1650 .9304 .091 Uiso calc R 1 . . H C39' .0292(5) 1.0314(3) .94665(18) .0756(16) Uani d . 1 . . C H39D .0743 .9947 .9361 .098 Uiso calc R 1 . . H H39E -.0210 1.0111 .9665 .098 Uiso calc R 1 . . H H39F .0679 1.0667 .9627 .098 Uiso calc R 1 . . H C40' -.0865(4) 1.0099(3) .88017(19) .0704(14) Uani d . 1 . . C H40D -.0552 .9640 .8837 .091 Uiso calc R 1 . . H H40E -.0880 1.0223 .8487 .091 Uiso calc R 1 . . H H40F -.1550 1.0084 .8917 .091 Uiso calc R 1 . . H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mn .0493(4) .0385(3) .0510(3) -.0003(3) .0037(3) .0032(3) Cl .0709(8) .0576(7) .0948(10) .0030(7) -.0271(8) -.0106(7) O1 .068(2) .0402(16) .0602(18) -.0034(15) .0200(17) -.0013(14) C2 .056(3) .040(2) .052(2) -.002(2) -.007(2) -.0013(19) C3 .056(3) .052(3) .048(2) -.006(2) -.006(2) -.006(2) C4 .064(3) .045(2) .063(3) .002(2) -.002(2) -.011(2) C5 .055(3) .044(2) .065(3) .002(2) -.005(2) -.003(2) C6 .067(3) .041(2) .072(3) -.006(2) .006(3) .009(2) C7 .057(3) .039(2) .055(2) -.002(2) -.001(2) .0033(18) C8 .058(3) .044(2) .054(3) .000(2) .006(2) .010(2) N9 .055(2) .0386(19) .0480(19) -.0009(17) -.0004(17) -.0005(15) C10 .057(3) .044(2) .050(2) .003(2) .002(2) .0006(18) C11 .073(3) .057(3) .062(3) -.005(3) .019(3) .008(2) C12 .077(4) .072(3) .071(3) .000(3) .025(3) .008(3) C13 .077(4) .086(4) .083(4) .007(3) .030(3) .005(3) C14 .061(3) .064(3) .076(3) .011(3) .018(3) .004(3) C15 .052(3) .048(3) .056(3) -.002(2) .006(2) .005(2) N16 .044(2) .049(2) .0518(19) .0003(18) .0033(18) .0059(16) C17 .049(2) .046(2) .063(3) .003(2) -.001(2) .001(2) C18 .056(3) .042(2) .056(3) -.001(2) -.002(2) .003(2) C19 .061(3) .048(3) .074(3) .003(2) .001(3) .004(2) C20 .079(4) .041(3) .076(3) -.002(3) .001(3) .014(2) C21 .095(4) .053(3) .070(3) -.007(3) .010(3) .017(3) C22 .071(3) .052(3) .073(3) .003(3) .014(3) .014(3) C23 .054(3) .047(2) .055(2) -.004(2) .000(2) .0077(19) O24 .060(2) .0436(17) .0651(19) .0029(15) .0127(16) .0137(15) C25 .069(3) .057(3) .047(2) -.005(3) .004(2) -.006(2) C26 .079(4) .087(4) .072(4) -.029(4) .010(3) -.006(3) C27 .102(5) .146(7) .060(3) -.018(5) -.012(4) .032(4) C28 .098(5) .068(4) .098(4) -.007(4) .036(4) -.012(3) C29 .065(3) .040(2) .089(4) -.002(2) -.005(3) -.002(2) C30 .149(7) .078(5) .133(6) -.034(5) -.057(6) -.001(4) C31 .106(5) .047(3) .167(7) .006(4) .036(5) .004(4) C32 .125(6) .045(3) .119(5) -.004(4) .013(5) .013(3) C33 .112(5) .047(3) .094(4) .001(3) .008(4) .018(3) C34 .175(9) .064(4) .181(8) .048(5) .069(8) .043(5) C35 .144(7) .062(4) .140(6) -.015(5) .033(6) .022(4) C36 .264(13) .105(6) .144(7) .055(8) -.085(9) .032(6) C37 .128(6) .073(4) .111(5) .016(4) .069(5) .039(4) C38 .219(12) .109(6) .197(9) .052(7) .146(9) .076(7) C39 .201(10) .094(5) .097(5) .023(6) .055(6) -.004(4) C40 .079(5) .109(6) .207(9) .018(5) .052(6) .040(7) Mn' .0527(4) .0362(3) .0486(3) -.0006(3) .0047(3) .0021(3) Cl' .0816(10) .0768(9) .0939(10) .0089(8) -.0298(9) -.0158(8) O1' .071(2) .0480(18) .0632(19) .0081(17) .0189(17) .0138(15) C2' .061(3) .039(2) .055(2) -.002(2) .002(2) .0047(18) C3' .080(4) .046(2) .056(3) -.003(2) .011(3) .006(2) C4' .089(4) .048(3) .049(2) -.005(3) .004(3) .0073(19) C5' .072(3) .037(2) .056(3) -.003(2) .000(2) .006(2) C6' .058(3) .046(2) .051(2) .002(2) -.001(2) .0021(19) C7' .058(3) .039(2) .052(2) -.003(2) .002(2) .0047(19) C8' .054(2) .050(2) .044(2) .002(2) .005(2) .0008(18) N9' .059(2) .0411(18) .0396(17) -.0006(17) .0039(17) -.0013(14) C10' .055(3) .041(2) .047(2) -.0024(19) .006(2) .0003(18) C11' .064(3) .060(3) .058(3) .008(3) .013(3) .003(2) C12' .077(4) .067(3) .061(3) .001(3) .024(3) -.004(3) C13' .075(4) .079(4) .071(3) -.017(3) .026(3) -.002(3) C14' .081(4) .048(3) .065(3) -.013(3) .024(3) -.002(2) C15' .052(3) .050(2) .048(2) -.008(2) .005(2) -.007(2) N16' .055(2) .0407(19) .0455(18) -.0035(17) .0030(17) -.0004(15) C17' .064(3) .036(2) .050(2) -.007(2) .002(2) .0012(19) C18' .062(3) .042(2) .053(2) -.004(2) .006(2) -.0044(19) C19' .077(3) .037(2) .063(3) -.003(2) .007(3) .003(2) C20' .069(3) .041(2) .065(3) .000(2) -.005(3) .001(2) C21' .060(3) .045(2) .055(2) .006(2) -.004(2) -.006(2) C22' .055(3) .047(2) .044(2) .003(2) -.004(2) -.0018(18) C23' .060(3) .038(2) .047(2) .001(2) -.004(2) -.0012(18) O24' .068(2) .0414(17) .0591(19) .0026(15) .0148(17) .0008(14) C25' .100(5) .060(3) .072(3) .006(3) .033(3) .009(3) C26' .080(5) .097(5) .133(6) .004(4) .050(5) .004(5) C27' .143(6) .068(4) .076(4) .011(4) .031(4) -.013(3) C28' .164(8) .083(4) .097(5) .015(5) .067(5) .017(4) C29' .095(4) .043(2) .060(3) .007(3) -.002(3) .010(2) C30' .314(16) .108(6) .145(7) .074(9) -.133(10) -.005(6) C31' .168(8) .059(4) .145(7) -.001(5) .040(7) .017(4) C32' .203(10) .073(4) .110(5) .072(6) .037(6) .025(4) C33' .072(3) .041(3) .083(4) .001(2) -.001(3) -.003(2) C34' .183(9) .047(4) .240(11) -.024(5) .092(9) -.004(5) C35' .104(6) .042(3) .400(19) .004(4) -.079(9) .014(7) C36' .181(9) .070(4) .142(7) -.029(6) -.034(7) -.018(5) C37' .058(3) .052(3) .057(3) .005(2) .003(2) -.003(2) C38' .062(3) .070(3) .077(3) .006(3) .010(3) -.001(3) C39' .087(4) .078(4) .062(3) .017(3) -.003(3) .012(3) C40' .070(3) .067(3) .074(3) -.010(3) .004(3) -.003(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mn O24 . 1.858(3) yes Mn O1 . 1.870(3) yes Mn N9 . 1.973(4) yes Mn N16 . 1.994(4) yes Mn Cl . 2.3850(15) yes O1 C2 . 1.317(5) yes C2 C7 . 1.421(6) ? C2 C3 . 1.421(6) ? C3 C4 . 1.380(7) ? C3 C25 . 1.545(7) ? C4 C5 . 1.395(7) ? C4 H4 . .9300 ? C5 C6 . 1.383(7) ? C5 C29 . 1.524(6) ? C6 C7 . 1.419(6) ? C6 H6 . .9300 ? C7 C8 . 1.414(6) yes C8 N9 . 1.292(6) yes C8 H8 . .9300 ? N9 C10 . 1.468(5) yes C10 C11 . 1.509(6) ? C10 C15 . 1.544(6) ? C10 H10 . .9800 ? C11 C12 . 1.529(7) ? C11 H11A . .9700 ? C11 H11B . .9700 ? C12 C13 . 1.518(8) ? C12 H12A . .9700 ? C12 H12B . .9700 ? C13 C14 . 1.522(7) ? C13 H13A . .9700 ? C13 H13B . .9700 ? C14 C15 . 1.515(6) ? C14 H14A . .9700 ? C14 H14B . .9700 ? C15 N16 . 1.486(6) yes C15 H15 . .9800 ? N16 C17 . 1.295(5) yes C17 C18 . 1.427(6) yes C17 H17 . .9300 ? C18 C19 . 1.416(7) ? C18 C23 . 1.416(7) ? C19 C20 . 1.373(7) ? C19 H19 . .9300 ? C20 C21 . 1.394(8) ? C20 C33 . 1.532(7) ? C21 C22 . 1.367(7) ? C21 H21 . .9300 ? C22 C23 . 1.418(6) ? C22 C37 . 1.550(8) ? C23 O24 . 1.317(5) yes C25 C27 . 1.510(8) ? C25 C26 . 1.520(7) ? C25 C28 . 1.533(7) ? C26 H26A . .9600 ? C26 H26B . .9600 ? C26 H26C . .9600 ? C27 H27A . .9600 ? C27 H27B . .9600 ? C27 H27C . .9600 ? C28 H28A . .9600 ? C28 H28B . .9600 ? C28 H28C . .9600 ? C29 C31 . 1.525(8) ? C29 C32 . 1.527(8) ? C29 C30 . 1.535(9) ? C30 H30A . .9600 ? C30 H30B . .9600 ? C30 H30C . .9600 ? C31 H31A . .9600 ? C31 H31B . .9600 ? C31 H31C . .9600 ? C32 H32A . .9600 ? C32 H32B . .9600 ? C32 H32C . .9600 ? C33 C36 . 1.501(10) ? C33 C34 . 1.512(10) ? C33 C35 . 1.517(10) ? C34 H34A . .9600 ? C34 H34B . .9600 ? C34 H34C . .9600 ? C35 H35A . .9600 ? C35 H35B . .9600 ? C35 H35C . .9600 ? C36 H36A . .9600 ? C36 H36B . .9600 ? C36 H36C . .9600 ? C37 C40 . 1.528(11) ? C37 C38 . 1.551(8) ? C37 C39 . 1.554(11) ? C38 H38A . .9600 ? C38 H38B . .9600 ? C38 H38C . .9600 ? C39 H39A . .9600 ? C39 H39B . .9600 ? C39 H39C . .9600 ? C40 H40A . .9600 ? C40 H40B . .9600 ? C40 H40C . .9600 ? Mn' O24' . 1.862(3) yes Mn' O1' . 1.878(3) yes Mn' N9' . 1.969(4) yes Mn' N16' . 1.994(4) yes Mn' Cl' . 2.3800(16) yes O1' C2' . 1.317(5) yes C2' C7' . 1.383(6) ? C2' C3' . 1.435(6) ? C3' C4' . 1.369(7) ? C3' C25' . 1.542(7) ? C4' C5' . 1.419(7) ? C4' H4' . .9300 ? C5' C6' . 1.358(6) ? C5' C29' . 1.529(6) ? C6' C7' . 1.429(6) ? C6' H6' . .9300 ? C7' C8' . 1.441(6) yes C8' N9' . 1.297(5) yes C8' H8' . .9300 ? N9' C10' . 1.468(5) yes C10' C11' . 1.527(6) ? C10' C15' . 1.543(6) ? C10' H10' . .9800 ? C11' C12' . 1.523(7) ? C11' H11C . .9700 ? C11' H11D . .9700 ? C12' C13' . 1.517(8) ? C12' H12C . .9700 ? C12' H12D . .9700 ? C13' C14' . 1.530(7) ? C13' H13C . .9700 ? C13' H13D . .9700 ? C14' C15' . 1.513(6) ? C14' H14C . .9700 ? C14' H14D . .9700 ? C15' N16' . 1.477(6) yes C15' H15' . .9800 ? N16' C17' . 1.300(5) yes C17' C18' . 1.428(6) yes C17' H17' . .9300 ? C18' C23' . 1.403(6) ? C18' C19' . 1.414(6) ? C19' C20' . 1.379(7) ? C19' H19' . .9300 ? C20' C21' . 1.402(7) ? C20' C33' . 1.530(7) ? C21' C22' . 1.390(6) ? C21' H21' . .9300 ? C22' C23' . 1.420(6) ? C22' C37' . 1.533(7) ? C23' O24' . 1.318(5) yes C25' C26' . 1.527(9) ? C25' C28' . 1.532(8) ? C25' C27' . 1.550(8) ? C26' H26D . .9600 ? C26' H26E . .9600 ? C26' H26F . .9600 ? C27' H27D . .9600 ? C27' H27E . .9600 ? C27' H27F . .9600 ? C28' H28D . .9600 ? C28' H28E . .9600 ? C28' H28F . .9600 ? C29' C32' . 1.459(8) ? C29' C30' . 1.512(9) ? C29' C31' . 1.538(10) ? C30' H30D . .9600 ? C30' H30E . .9600 ? C30' H30F . .9600 ? C31' H31D . .9600 ? C31' H31E . .9600 ? C31' H31F . .9600 ? C32' H32D . .9600 ? C32' H32E . .9600 ? C32' H32F . .9600 ? C33' C35' . 1.457(9) ? C33' C34' . 1.528(10) ? C33' C36' . 1.528(9) ? C34' H34D . .9600 ? C34' H34E . .9600 ? C34' H34F . .9600 ? C35' H35D . .9600 ? C35' H35E . .9600 ? C35' H35F . .9600 ? C36' H36D . .9600 ? C36' H36E . .9600 ? C36' H36F . .9600 ? C37' C39' . 1.524(7) ? C37' C38' . 1.543(7) ? C37' C40' . 1.544(7) ? C38' H38D . .9600 ? C38' H38E . .9600 ? C38' H38F . .9600 ? C39' H39D . .9600 ? C39' H39E . .9600 ? C39' H39F . .9600 ? C40' H40D . .9600 ? C40' H40E . .9600 ? C40' H40F . .9600 ?