#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2100160.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_2100160 _journal_name_full 'Acta Crystallographica, Section B' _journal_year 2005 _journal_volume 61 _journal_page_first 407 _journal_page_last 417 _publ_section_title ; trans-[Mn(cyclam)(NCO)~2~]ClO~4~ ; loop_ _publ_author_name 'A. David Rae' 'Susanne Mossin' 'Henning O. S\/orensen' _chemical_formula_moiety 'C12 H24 Mn N6 O2, Cl O4' _chemical_formula_sum 'C12 H24 Cl Mn N6 O6' _chemical_formula_weight 438.76 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'C -1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 1/2+x,1/2+y,z 1/2-x,1/2-y,-z _cell_length_a 30.5936(10) _cell_length_b 18.8967(3) _cell_length_c 12.8288(5) _cell_angle_alpha 90.180(2) _cell_angle_beta 111.561(2) _cell_angle_gamma 90.083(2) _cell_volume 6897.9(4) _cell_formula_units_Z 16 _cell_measurement_temperature 122.0(10) _exptl_crystal_density_diffrn 1.690 _diffrn_ambient_temperature 122.0(10) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy Mn1 0.50000 0.00000 0.00000 0.0068(2) Uani d ? . 1.0 Mn2 0.50000 0.50000 0.00000 0.0068(2) Uani d ? . 1.0 Mn3 0.502390(10) 0.25084(2) 0.50614(3) 0.0060(2) Uani d ? . 1.0 Mn4 0.75000 0.25000 0.50000 0.0079(2) Uani d ? . 1.0 Mn5 0.75000 0.75000 0.50000 0.0072(2) Uani d ? . 1.0 Mn6 0.75110(2) 0.50012(2) 0.00344(4) 0.0082(2) Uani d ? . 1.0 N11 0.46960(10) 0.09770(10) -0.0230(2) 0.0103(2) Uani d ? . 1.0 N12 0.56470(10) 0.03570(10) 0.1003(2) 0.0111(2) Uani d ? . 1.0 C11 0.41810(10) 0.08560(10) -0.0670(2) 0.0140(10) Uani d ? . 1.0 C12 0.48430(10) 0.14500(10) 0.0759(2) 0.0140(10) Uani d ? . 1.0 C13 0.53720(10) 0.15550(10) 0.1256(2) 0.0160(10) Uani d ? . 1.0 C14 0.56570(10) 0.09160(10) 0.1822(2) 0.0160(10) Uani d ? . 1.0 C15 0.59250(10) -0.02800(10) 0.1537(2) 0.0150(10) Uani d ? . 1.0 N13 0.51940(10) 0.01650(10) -0.1426(2) 0.0140(10) Uani d ? . 1.0 C16 0.53290(10) 0.0447(2) -0.2064(3) 0.0140(10) Uani d ? . 1.0 O11 0.54640(10) 0.06960(10) -0.2747(2) 0.0260(10) Uani d ? . 1.0 N21 0.44950(10) 0.57370(10) -0.0695(2) 0.0120(10) Uani d ? . 1.0 N22 0.55010(10) 0.57240(10) 0.0841(2) 0.0120(10) Uani d ? . 1.0 C21 0.40420(10) 0.53560(10) -0.1168(2) 0.0170(10) Uani d ? . 1.0 C22 0.44780(10) 0.63440(10) 0.0020(2) 0.0170(10) Uani d ? . 1.0 C23 0.49410(10) 0.67360(10) 0.0444(3) 0.0180(10) Uani d ? . 1.0 C24 0.53490(10) 0.63520(10) 0.1312(2) 0.0170(10) Uani d ? . 1.0 C25 0.58800(10) 0.53220(10) 0.1697(2) 0.0170(10) Uani d ? . 1.0 N23 0.52180(10) 0.51060(10) -0.1410(2) 0.0140(10) Uani d ? . 1.0 C26 0.53320(10) 0.5406(2) -0.2076(3) 0.0140(10) Uani d ? . 1.0 O21 0.54440(10) 0.5680(2) -0.2780(2) 0.0250(10) Uani d ? . 1.0 N31 0.44820(10) 0.31880(10) 0.4278(2) 0.0090(10) Uani d ? . 1.0 N32 0.54580(10) 0.32870(10) 0.5987(2) 0.0090(10) Uani d ? . 1.0 C31 0.40610(10) 0.27390(10) 0.3733(3) 0.0110(10) Uani d ? . 1.0 C32 0.43960(10) 0.37460(10) 0.4990(2) 0.0120(10) Uani d ? . 1.0 C33 0.48320(10) 0.4198(2) 0.5532(3) 0.0130(10) Uani d ? . 1.0 C34 0.52360(10) 0.3837(2) 0.6444(2) 0.0120(10) Uani d ? . 1.0 C35 0.58450(10) 0.29150(10) 0.6881(2) 0.0120(10) Uani d ? . 1.0 N33 0.52840(10) 0.26970(10) 0.3746(2) 0.0130(10) Uani d ? . 1.0 C36 0.53820(10) 0.3022(2) 0.3084(2) 0.0120(10) Uani d ? . 1.0 O31 0.54930(10) 0.33260(10) 0.2401(2) 0.0220(10) Uani d ? . 1.0 N31' 0.55640(10) 0.18300(10) 0.5844(2) 0.0090(10) Uani d ? . 1.0 N32' 0.45940(10) 0.17360(10) 0.4114(2) 0.0090(10) Uani d ? . 1.0 C31' 0.59870(10) 0.22750(10) 0.6376(3) 0.0110(10) Uani d ? . 1.0 C32' 0.56520(10) 0.12620(10) 0.5144(2) 0.0120(10) Uani d ? . 1.0 C33' 0.52150(10) 0.0817(2) 0.4577(3) 0.0130(10) Uani d ? . 1.0 C34' 0.48230(10) 0.1194(2) 0.3658(2) 0.0120(10) Uani d ? . 1.0 C35' 0.42100(10) 0.21110(10) 0.3215(2) 0.0120(10) Uani d ? . 1.0 N33' 0.47650(10) 0.23250(10) 0.6378(2) 0.0130(10) Uani d ? . 1.0 C36' 0.46510(10) 0.2054(2) 0.7059(2) 0.0120(10) Uani d ? . 1.0 O31' 0.45260(10) 0.18020(10) 0.7762(2) 0.0220(10) Uani d ? . 1.0 N41 0.80350(10) 0.31860(10) 0.5770(2) 0.0130(10) Uani d ? . 1.0 N42 0.70340(10) 0.32760(10) 0.4213(2) 0.0120(10) Uani d ? . 1.0 C41 0.84670(10) 0.27530(10) 0.6201(2) 0.0170(10) Uani d ? . 1.0 C42 0.80740(10) 0.37930(10) 0.5086(2) 0.0180(10) Uani d ? . 1.0 C43 0.76320(10) 0.42380(10) 0.4682(2) 0.0180(10) Uani d ? . 1.0 C44 0.72110(10) 0.38970(10) 0.3788(2) 0.0160(10) Uani d ? . 1.0 C45 0.66400(10) 0.29240(10) 0.3313(2) 0.0160(10) Uani d ? . 1.0 N43 0.72810(10) 0.2602(2) 0.6408(2) 0.0150(10) Uani d ? . 1.0 C46 0.71680(10) 0.2892(2) 0.7085(2) 0.0120(10) Uani d ? . 1.0 O41 0.70430(10) 0.31660(10) 0.7769(2) 0.0220(10) Uani d ? . 1.0 N51 0.78260(10) 0.84610(10) 0.5297(2) 0.0140(10) Uani d ? . 1.0 N52 0.68720(10) 0.79060(10) 0.3979(2) 0.0130(10) Uani d ? . 1.0 C51 0.83350(10) 0.8302(2) 0.5778(2) 0.0200(10) Uani d ? . 1.0 C52 0.77050(10) 0.89530(10) 0.4334(2) 0.0210(10) Uani d ? . 1.0 C53 0.71820(10) 0.9087(2) 0.3822(3) 0.0230(10) Uani d ? . 1.0 C54 0.68820(10) 0.84740(10) 0.3200(2) 0.0210(10) Uani d ? . 1.0 C55 0.65820(10) 0.7286(2) 0.3389(2) 0.0200(10) Uani d ? . 1.0 N53 0.72840(10) 0.76640(10) 0.6397(2) 0.0140(10) Uani d ? . 1.0 C56 0.71500(10) 0.7921(2) 0.7058(2) 0.0120(10) Uani d ? . 1.0 O51 0.70020(10) 0.81660(10) 0.7721(2) 0.0220(10) Uani d ? . 1.0 N61 0.80590(10) 0.56730(10) 0.0816(2) 0.0110(10) Uani d ? . 1.0 N62 0.70800(10) 0.57730(10) -0.0907(2) 0.0110(10) Uani d ? . 1.0 C61 0.84770(10) 0.5224(2) 0.1348(3) 0.0140(10) Uani d ? . 1.0 C62 0.81390(10) 0.6241(2) 0.0112(3) 0.0150(10) Uani d ? . 1.0 C63 0.77080(10) 0.6695(2) -0.0450(3) 0.0160(10) Uani d ? . 1.0 C64 0.73040(10) 0.6324(2) -0.1362(2) 0.0150(10) Uani d ? . 1.0 C65 0.66880(10) 0.5416(2) -0.1811(2) 0.0140(10) Uani d ? . 1.0 N63 0.72510(10) 0.5196(2) 0.1349(2) 0.0150(10) Uani d ? . 1.0 C66 0.71500(10) 0.5433(2) 0.2076(2) 0.0120(10) Uani d ? . 1.0 O61 0.70420(10) 0.56590(10) 0.2822(2) 0.0220(10) Uani d ? . 1.0 N61' 0.69620(10) 0.43260(10) -0.0745(2) 0.0110(10) Uani d ? . 1.0 N62' 0.79420(10) 0.42310(10) 0.0977(2) 0.0110(10) Uani d ? . 1.0 C61' 0.65460(10) 0.4782(2) -0.1293(3) 0.0140(10) Uani d ? . 1.0 C62' 0.68800(10) 0.3763(2) -0.0037(3) 0.0150(10) Uani d ? . 1.0 C63' 0.73110(10) 0.3312(2) 0.0531(3) 0.0160(10) Uani d ? . 1.0 C64' 0.77160(10) 0.3684(2) 0.1432(2) 0.0150(10) Uani d ? . 1.0 C65' 0.83390(10) 0.4587(2) 0.1872(2) 0.0140(10) Uani d ? . 1.0 N63' 0.77730(10) 0.4795(2) -0.1277(2) 0.0150(10) Uani d ? . 1.0 C66' 0.79070(10) 0.4478(2) -0.1888(2) 0.0130(10) Uani d ? . 1.0 O61' 0.80500(10) 0.41800(10) -0.2522(2) 0.0220(10) Uani d ? . 1.0 CL1 0.62090(10) 0.1878000 -0.02220(10) 0.0130(10) Uani d ? . 1.0 O12 0.62440(10) 0.11220(10) -0.0031(2) 0.0170(10) Uani d ? . 1.0 O13 0.63370(10) 0.22560(10) 0.0815(2) 0.0260(10) Uani d ? . 1.0 O14 0.65200(10) 0.20600(10) -0.0792(2) 0.0250(10) Uani d ? . 1.0 O15 0.57360(10) 0.2051(2) -0.0929(2) 0.0250(10) Uani d ? . 1.0 CL2 0.61950(10) 0.6920000 -0.02420(10) 0.0140(10) Uani d ? . 1.0 O22 0.63090(10) 0.62090(10) 0.0172(3) 0.0390(10) Uani d ? . 1.0 O23 0.63060(10) 0.74170(10) 0.0660(2) 0.0300(10) Uani d ? . 1.0 O24 0.64530(10) 0.70780(10) -0.0947(2) 0.0220(10) Uani d ? . 1.0 O25 0.57010(10) 0.6948(2) -0.0899(3) 0.0350(10) Uani d ? . 1.0 CL3 0.62810(10) 0.9362000 0.52430(10) 0.0120(10) Uani d ? . 1.0 O32 0.62150(10) 0.86240(10) 0.4908(2) 0.0220(10) Uani d ? . 1.0 O33 0.61610(10) 0.97950(10) 0.4265(2) 0.0280(10) Uani d ? . 1.0 O34 0.59750(10) 0.95290(10) 0.5833(2) 0.0210(10) Uani d ? . 1.0 O35 0.67620(10) 0.9482(2) 0.5955(2) 0.0240(10) Uani d ? . 1.0 CL4 0.63200(10) 0.4411000 0.52760(10) 0.0120(10) Uani d ? . 1.0 O42 0.62130(10) 0.36820(10) 0.4947(2) 0.0280(10) Uani d ? . 1.0 O43 0.62080(10) 0.4843(2) 0.4302(2) 0.0390(10) Uani d ? . 1.0 O44 0.60460(10) 0.46280(10) 0.5917(2) 0.0250(10) Uani d ? . 1.0 O45 0.68130(10) 0.4473(2) 0.5935(2) 0.0280(10) Uani d ? . 1.0 H1N11 0.4775 0.1219 -0.0830 0.013 Uani c ? . 1.0 H1N12 0.5797 0.0561 0.0499 0.013 Uani c ? . 1.0 H1C11 0.4014 0.1300 -0.1017 0.020 Uani c ? . 1.0 H2C11 0.4078 0.0708 -0.0048 0.014 Uani c ? . 1.0 H1C12 0.4738 0.1240 0.1343 0.014 Uani c ? . 1.0 H2C12 0.4690 0.1921 0.0529 0.019 Uani c ? . 1.0 H1C13 0.5441 0.1944 0.1824 0.021 Uani c ? . 1.0 H2C13 0.5477 0.1700 0.0636 0.018 Uani c ? . 1.0 H1C14 0.5990 0.1067 0.2230 0.022 Uani c ? . 1.0 H2C14 0.5526 0.0720 0.2369 0.016 Uani c ? . 1.0 H1C15 0.5836 -0.0439 0.2175 0.017 Uani c ? . 1.0 H2C15 0.6268 -0.0164 0.1821 0.021 Uani c ? . 1.0 H1N21 0.4557 0.5940 -0.1346 0.015 Uani c ? . 1.0 H1N22 0.5638 0.5905 0.0294 0.014 Uani c ? . 1.0 H1C21 0.3807 0.5655 -0.1747 0.025 Uani c ? . 1.0 H2C21 0.3923 0.5245 -0.0558 0.018 Uani c ? . 1.0 H1C22 0.4407 0.6165 0.0675 0.016 Uani c ? . 1.0 H2C22 0.4224 0.6675 -0.0427 0.024 Uani c ? . 1.0 H1C23 0.4893 0.7191 0.0786 0.025 Uani c ? . 1.0 H2C23 0.5032 0.6839 -0.0215 0.021 Uani c ? . 1.0 H1C24 0.5620 0.6687 0.1612 0.024 Uani c ? . 1.0 H2C24 0.5250 0.6195 0.1935 0.016 Uani c ? . 1.0 H1C25 0.5784 0.5211 0.2345 0.019 Uani c ? . 1.0 H2C25 0.6176 0.5609 0.1965 0.025 Uani c ? . 1.0 H1N31 0.4556 0.3430 0.3669 0.011 Uani c ? . 1.0 H1N32 0.5600 0.3528 0.5493 0.011 Uani c ? . 1.0 H1C31 0.3815 0.3014 0.3139 0.015 Uani c ? . 1.0 H2C31 0.3932 0.2574 0.4303 0.012 Uani c ? . 1.0 H1C32 0.4308 0.3519 0.5589 0.011 Uani c ? . 1.0 H2C32 0.4132 0.4054 0.4517 0.016 Uani c ? . 1.0 H1C33 0.4740 0.4623 0.5870 0.017 Uani c ? . 1.0 H2C33 0.4946 0.4351 0.4931 0.015 Uani c ? . 1.0 H1C34 0.5478 0.4202 0.6840 0.017 Uani c ? . 1.0 H2C34 0.5114 0.3613 0.6988 0.012 Uani c ? . 1.0 H1C35 0.5733 0.2762 0.7487 0.013 Uani c ? . 1.0 H2C35 0.6120 0.3241 0.7203 0.016 Uani c ? . 1.0 H1N31' 0.5493 0.1594 0.6460 0.011 Uani c ? . 1.0 H1N32' 0.4449 0.1488 0.4596 0.011 Uani c ? . 1.0 H1C31' 0.6117 0.2428 0.5800 0.012 Uani c ? . 1.0 H2C31' 0.6232 0.2001 0.6975 0.015 Uani c ? . 1.0 H1C32' 0.5909 0.0951 0.5630 0.016 Uani c ? . 1.0 H2C32' 0.5749 0.1483 0.4556 0.011 Uani c ? . 1.0 H1C33' 0.5091 0.0664 0.5162 0.015 Uani c ? . 1.0 H2C33' 0.5307 0.0392 0.4241 0.017 Uani c ? . 1.0 H1C34' 0.4957 0.1428 0.3145 0.012 Uani c ? . 1.0 H2C34' 0.4582 0.0837 0.3228 0.017 Uani c ? . 1.0 H1C35' 0.3937 0.1784 0.2872 0.016 Uani c ? . 1.0 H2C35' 0.4327 0.2277 0.2624 0.013 Uani c ? . 1.0 H1N41 0.7980 0.3384 0.6436 0.015 Uani c ? . 1.0 H1N42 0.6903 0.3459 0.4770 0.013 Uani c ? . 1.0 H1C41 0.8719 0.3023 0.6797 0.024 Uani c ? . 1.0 H2C41 0.8576 0.2638 0.5575 0.018 Uani c ? . 1.0 H1C42 0.8135 0.3610 0.4420 0.018 Uani c ? . 1.0 H2C42 0.8344 0.4098 0.5549 0.026 Uani c ? . 1.0 H1C43 0.7705 0.4688 0.4370 0.025 Uani c ? . 1.0 H2C43 0.7544 0.4348 0.5342 0.019 Uani c ? . 1.0 H1C44 0.6954 0.4255 0.3513 0.021 Uani c ? . 1.0 H2C44 0.7304 0.3742 0.3153 0.017 Uani c ? . 1.0 H1C45 0.6734 0.2814 0.2661 0.017 Uani c ? . 1.0 H2C45 0.6358 0.3238 0.3063 0.021 Uani c ? . 1.0 H1N51 0.7742 0.8701 0.5894 0.016 Uani c ? . 1.0 H1N52 0.6717 0.8107 0.4478 0.015 Uani c ? . 1.0 H1C51 0.8512 0.8733 0.6161 0.029 Uani c ? . 1.0 H2C51 0.8444 0.8153 0.5166 0.021 Uani c ? . 1.0 H1C52 0.7811 0.8743 0.3750 0.021 Uani c ? . 1.0 H2C52 0.7871 0.9413 0.4598 0.030 Uani c ? . 1.0 H1C53 0.7129 0.9488 0.3283 0.033 Uani c ? . 1.0 H2C53 0.7074 0.9226 0.4440 0.023 Uani c ? . 1.0 H1C54 0.6554 0.8644 0.2790 0.030 Uani c ? . 1.0 H2C54 0.7014 0.8281 0.2650 0.020 Uani c ? . 1.0 H1C55 0.6678 0.7132 0.2757 0.021 Uani c ? . 1.0 H2C55 0.6242 0.7417 0.3089 0.029 Uani c ? . 1.0 H1N61 0.7990 0.5910 0.1436 0.013 Uani c ? . 1.0 H1N62 0.6940 0.6019 -0.0413 0.013 Uani c ? . 1.0 H1C61 0.8724 0.5501 0.1941 0.019 Uani c ? . 1.0 H2C61 0.8602 0.5062 0.0770 0.015 Uani c ? . 1.0 H1C62 0.8233 0.6018 -0.0483 0.014 Uani c ? . 1.0 H2C62 0.8400 0.6552 0.0596 0.020 Uani c ? . 1.0 H1C63 0.7805 0.7112 -0.0794 0.021 Uani c ? . 1.0 H2C63 0.7591 0.6863 0.0140 0.018 Uani c ? . 1.0 H1C64 0.7062 0.6685 -0.1761 0.020 Uani c ? . 1.0 H2C64 0.7427 0.6098 -0.1904 0.015 Uani c ? . 1.0 H1C65 0.6794 0.5259 -0.2425 0.015 Uani c ? . 1.0 H2C65 0.6416 0.5746 -0.2121 0.019 Uani c ? . 1.0 H1N61' 0.7033 0.4084 -0.1359 0.013 Uani c ? . 1.0 H1N62' 0.8079 0.3981 0.0480 0.013 Uani c ? . 1.0 H1C61' 0.6417 0.4946 -0.0722 0.015 Uani c ? . 1.0 H2C61' 0.6300 0.4505 -0.1891 0.019 Uani c ? . 1.0 H1C62' 0.6620 0.3450 -0.0519 0.020 Uani c ? . 1.0 H2C62' 0.6785 0.3989 0.0554 0.014 Uani c ? . 1.0 H1C63' 0.7427 0.3138 -0.0058 0.018 Uani c ? . 1.0 H2C63' 0.7215 0.2899 0.0884 0.021 Uani c ? . 1.0 H1C64' 0.7594 0.3915 0.1972 0.015 Uani c ? . 1.0 H2C64' 0.7957 0.3324 0.1833 0.020 Uani c ? . 1.0 H1C65' 0.8610 0.4255 0.2171 0.019 Uani c ? . 1.0 H2C65' 0.8237 0.4741 0.2495 0.015 Uani c ? . 1.0 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 Mn1 0.0085(3) 0.0061(3) 0.0067(3) 0.0007(2) 0.0037(3) 0.0009(2) Mn2 0.0076(3) 0.0069(3) 0.0075(3) 0.0010(2) 0.0044(3) 0.0020(2) Mn3 0.0072(3) 0.0050(2) 0.0064(3) -0.0010(2) 0.0033(2) 0.0009(2) Mn4 0.0073(3) 0.0086(3) 0.0081(3) -0.0013(2) 0.0030(2) -0.0010(2) Mn5 0.0073(3) 0.0077(3) 0.0063(3) 0.0006(2) 0.0020(2) 0.0004(2) Mn6 0.0085(3) 0.0081(3) 0.0081(3) 0.0003(2) 0.0034(2) 0.0002(2) N11 0.0126(4) 0.0090(3) 0.0112(4) 0.0014(3) 0.0066(3) 0.0020(3) N12 0.0114(4) 0.0113(4) 0.0109(4) 0.0007(3) 0.0045(3) -0.0006(3) C11 0.0110(10) 0.0120(10) 0.0180(10) 0.0040(10) 0.0050(10) 0.0010(10) C12 0.0180(10) 0.0100(10) 0.0170(10) 0.0010(10) 0.0090(10) -0.0030(10) C13 0.0160(10) 0.0110(10) 0.0210(10) -0.0020(10) 0.0080(10) -0.0050(10) C14 0.0160(10) 0.0160(10) 0.0130(10) -0.0010(10) 0.0040(10) -0.0060(10) C15 0.0130(10) 0.0160(10) 0.0140(10) 0.0040(10) 0.0010(10) 0.0010(10) N13 0.0190(10) 0.0140(10) 0.0130(10) 0.0000(10) 0.0100(10) 0.0020(10) C16 0.0210(10) 0.0100(10) 0.0140(10) 0.0030(10) 0.0100(10) 0.0020(10) O11 0.0420(10) 0.0210(10) 0.0250(10) 0.0030(10) 0.0250(10) 0.0090(10) N21 0.0130(10) 0.0130(10) 0.0130(10) 0.0040(10) 0.0070(10) 0.0050(10) N22 0.0120(10) 0.0140(10) 0.0120(10) -0.0010(10) 0.0070(10) -0.0010(10) C21 0.0100(10) 0.0220(10) 0.0200(10) 0.0040(10) 0.0040(10) 0.0030(10) C22 0.0210(10) 0.0120(10) 0.0230(10) 0.0060(10) 0.0140(10) 0.0020(10) C23 0.0250(10) 0.0090(10) 0.0260(10) 0.0010(10) 0.0170(10) 0.0000(10) C24 0.0210(10) 0.0140(10) 0.0190(10) -0.0040(10) 0.0130(10) -0.0060(10) C25 0.0120(10) 0.0240(10) 0.0140(10) 0.0000(10) 0.0020(10) -0.0010(10) N23 0.0190(10) 0.0150(10) 0.0130(10) 0.0000(10) 0.0110(10) 0.0020(10) C26 0.0190(10) 0.0110(10) 0.0140(10) 0.0020(10) 0.0100(10) 0.0020(10) O21 0.0410(10) 0.0230(10) 0.0220(10) 0.0010(10) 0.0240(10) 0.0090(10) N31 0.0100(10) 0.0080(10) 0.0090(10) -0.0010(10) 0.0050(10) 0.0020(10) N32 0.0100(10) 0.0090(10) 0.0100(10) -0.0010(10) 0.0040(10) 0.0000(10) C31 0.0090(10) 0.0100(10) 0.0140(10) -0.0010(10) 0.0030(10) 0.0000(10) C32 0.0120(10) 0.0100(10) 0.0150(10) 0.0010(10) 0.0060(10) -0.0020(10) C33 0.0120(10) 0.0080(10) 0.0180(10) 0.0000(10) 0.0050(10) -0.0020(10) C34 0.0130(10) 0.0110(10) 0.0140(10) 0.0000(10) 0.0050(10) -0.0040(10) C35 0.0110(10) 0.0120(10) 0.0110(10) 0.0000(10) 0.0010(10) -0.0010(10) N33 0.0160(10) 0.0140(10) 0.0120(10) -0.0010(10) 0.0080(10) 0.0020(10) C36 0.0130(10) 0.0120(10) 0.0110(10) 0.0020(10) 0.0050(10) 0.0030(10) O31 0.0280(10) 0.0250(10) 0.0190(10) 0.0020(10) 0.0160(10) 0.0120(10) N31' 0.0100(10) 0.0080(10) 0.0090(10) -0.0010(10) 0.0050(10) 0.0020(10) N32' 0.0090(10) 0.0090(10) 0.0100(10) -0.0010(10) 0.0040(10) 0.0000(10) C31' 0.0090(10) 0.0100(10) 0.0140(10) -0.0010(10) 0.0030(10) 0.0000(10) C32' 0.0120(10) 0.0100(10) 0.0150(10) 0.0010(10) 0.0060(10) -0.0020(10) C33' 0.0120(10) 0.0080(10) 0.0180(10) 0.0000(10) 0.0050(10) -0.0020(10) C34' 0.0130(10) 0.0110(10) 0.0130(10) 0.0000(10) 0.0050(10) -0.0040(10) C35' 0.0110(10) 0.0120(10) 0.0100(10) 0.0000(10) 0.0010(10) -0.0010(10) N33' 0.0160(10) 0.0140(10) 0.0110(10) -0.0010(10) 0.0080(10) 0.0020(10) C36' 0.0120(10) 0.0120(10) 0.0110(10) 0.0020(10) 0.0050(10) 0.0030(10) O31' 0.0270(10) 0.0260(10) 0.0190(10) 0.0020(10) 0.0150(10) 0.0110(10) N41 0.0110(10) 0.0140(10) 0.0140(10) -0.0030(10) 0.0060(10) -0.0040(10) N42 0.0120(10) 0.0140(10) 0.0090(10) 0.0010(10) 0.0050(10) 0.0000(10) C41 0.0090(10) 0.0210(10) 0.0200(10) -0.0020(10) 0.0030(10) -0.0050(10) C42 0.0190(10) 0.0140(10) 0.0250(10) -0.0070(10) 0.0130(10) -0.0020(10) C43 0.0250(10) 0.0110(10) 0.0240(10) -0.0020(10) 0.0140(10) 0.0000(10) C44 0.0240(10) 0.0140(10) 0.0150(10) 0.0030(10) 0.0110(10) 0.0040(10) C45 0.0120(10) 0.0210(10) 0.0110(10) 0.0030(10) 0.0010(10) -0.0020(10) N43 0.0170(10) 0.0160(10) 0.0130(10) 0.0010(10) 0.0080(10) 0.0000(10) C46 0.0130(10) 0.0120(10) 0.0110(10) 0.0020(10) 0.0040(10) 0.0020(10) O41 0.0300(10) 0.0240(10) 0.0160(10) 0.0060(10) 0.0130(10) -0.0020(10) N51 0.0170(10) 0.0120(10) 0.0150(10) -0.0030(10) 0.0090(10) -0.0030(10) N52 0.0120(10) 0.0190(10) 0.0090(10) 0.0040(10) 0.0030(10) 0.0000(10) C51 0.0130(10) 0.0230(10) 0.0240(10) -0.0080(10) 0.0090(10) -0.0080(10) C52 0.0340(10) 0.0120(10) 0.0250(10) -0.0010(10) 0.0200(10) 0.0030(10) C53 0.0370(10) 0.0150(10) 0.0220(10) 0.0110(10) 0.0170(10) 0.0080(10) C54 0.0270(10) 0.0240(10) 0.0110(10) 0.0130(10) 0.0070(10) 0.0080(10) C55 0.0110(10) 0.0300(10) 0.0140(10) -0.0010(10) 0.0000(10) -0.0070(10) N53 0.0170(10) 0.0160(10) 0.0110(10) 0.0020(10) 0.0070(10) 0.0000(10) C56 0.0140(10) 0.0120(10) 0.0100(10) 0.0000(10) 0.0040(10) 0.0010(10) O51 0.0300(10) 0.0220(10) 0.0180(10) 0.0030(10) 0.0150(10) -0.0050(10) N61 0.0120(10) 0.0120(10) 0.0120(10) 0.0000(10) 0.0050(10) -0.0010(10) N62 0.0120(10) 0.0120(10) 0.0110(10) 0.0010(10) 0.0050(10) 0.0010(10) C61 0.0100(10) 0.0160(10) 0.0160(10) 0.0000(10) 0.0030(10) 0.0000(10) C62 0.0150(10) 0.0130(10) 0.0190(10) -0.0030(10) 0.0080(10) 0.0010(10) C63 0.0170(10) 0.0110(10) 0.0210(10) 0.0000(10) 0.0080(10) 0.0020(10) C64 0.0170(10) 0.0140(10) 0.0150(10) 0.0010(10) 0.0070(10) 0.0050(10) C65 0.0120(10) 0.0170(10) 0.0110(10) 0.0010(10) 0.0020(10) 0.0010(10) N63 0.0170(10) 0.0160(10) 0.0130(10) 0.0010(10) 0.0080(10) -0.0010(10) C66 0.0120(10) 0.0140(10) 0.0110(10) -0.0010(10) 0.0040(10) 0.0000(10) O61 0.0250(10) 0.0270(10) 0.0170(10) -0.0010(10) 0.0120(10) -0.0080(10) N61' 0.0120(10) 0.0120(10) 0.0120(10) 0.0000(10) 0.0050(10) -0.0010(10) N62' 0.0120(10) 0.0120(10) 0.0110(10) 0.0010(10) 0.0050(10) 0.0010(10) C61' 0.0100(10) 0.0160(10) 0.0160(10) 0.0000(10) 0.0030(10) 0.0000(10) C62' 0.0150(10) 0.0130(10) 0.0190(10) -0.0030(10) 0.0080(10) 0.0010(10) C63' 0.0170(10) 0.0110(10) 0.0210(10) 0.0000(10) 0.0080(10) 0.0020(10) C64' 0.0170(10) 0.0140(10) 0.0150(10) 0.0000(10) 0.0070(10) 0.0050(10) C65' 0.0120(10) 0.0170(10) 0.0120(10) 0.0010(10) 0.0020(10) 0.0010(10) N63' 0.0170(10) 0.0160(10) 0.0130(10) 0.0010(10) 0.0080(10) -0.0010(10) C66' 0.0120(10) 0.0140(10) 0.0120(10) -0.0010(10) 0.0040(10) 0.0000(10) O61' 0.0260(10) 0.0260(10) 0.0190(10) 0.0000(10) 0.0130(10) -0.0080(10) CL1 0.0130(10) 0.0120(10) 0.0160(10) 0.0020(10) 0.0070(10) 0.0010(10) O12 0.0220(10) 0.0130(10) 0.0220(10) 0.0040(10) 0.0130(10) 0.0040(10) O13 0.0290(10) 0.0250(10) 0.0240(10) -0.0020(10) 0.0110(10) -0.0100(10) O14 0.0320(10) 0.0160(10) 0.0410(10) -0.0010(10) 0.0280(10) 0.0010(10) O15 0.0190(10) 0.0290(10) 0.0250(10) 0.0120(10) 0.0050(10) 0.0040(10) CL2 0.0150(10) 0.0120(10) 0.0180(10) 0.0010(10) 0.0090(10) 0.0030(10) O22 0.0470(10) 0.0180(10) 0.0650(10) 0.0110(10) 0.0370(10) 0.0210(10) O23 0.0370(10) 0.0350(10) 0.0250(10) -0.0060(10) 0.0180(10) -0.0110(10) O24 0.0290(10) 0.0190(10) 0.0280(10) -0.0010(10) 0.0220(10) 0.0010(10) O25 0.0130(10) 0.0360(10) 0.0500(10) -0.0020(10) 0.0070(10) -0.0070(10) CL3 0.0120(10) 0.0110(10) 0.0130(10) -0.0020(10) 0.0070(10) 0.0000(10) O32 0.0290(10) 0.0140(10) 0.0260(10) -0.0050(10) 0.0140(10) -0.0070(10) O33 0.0360(10) 0.0280(10) 0.0210(10) -0.0020(10) 0.0110(10) 0.0120(10) O34 0.0200(10) 0.0230(10) 0.0250(10) 0.0010(10) 0.0150(10) -0.0030(10) O35 0.0130(10) 0.0320(10) 0.0250(10) -0.0080(10) 0.0060(10) -0.0020(10) CL4 0.0140(10) 0.0120(10) 0.0130(10) 0.0000(10) 0.0080(10) 0.0020(10) O42 0.0370(10) 0.0180(10) 0.0320(10) -0.0060(10) 0.0170(10) -0.0110(10) O43 0.0460(10) 0.0440(10) 0.0280(10) 0.0030(10) 0.0150(10) 0.0230(10) O44 0.0270(10) 0.0240(10) 0.0330(10) 0.0060(10) 0.0210(10) -0.0020(10) O45 0.0140(10) 0.0350(10) 0.0340(10) -0.0050(10) 0.0080(10) 0.0030(10) H1N11 0.019 0.010 0.014 0.002 0.009 0.004 H1N12 0.013 0.013 0.016 -0.002 0.008 -0.002 H1C11 0.018 0.017 0.023 0.010 0.007 0.003 H2C11 0.010 0.014 0.021 0.001 0.007 -0.001 H1C12 0.016 0.013 0.015 0.001 0.009 -0.004 H2C12 0.026 0.011 0.024 0.004 0.014 -0.002 H1C13 0.023 0.015 0.027 -0.005 0.012 -0.010 H2C13 0.020 0.011 0.026 -0.004 0.013 -0.004 H1C14 0.018 0.026 0.019 -0.004 0.004 -0.011 H2C14 0.018 0.018 0.009 0.002 0.003 -0.004 H1C15 0.018 0.017 0.012 0.007 0.001 0.004 H2C15 0.012 0.027 0.020 0.004 0.000 -0.002 H1N21 0.020 0.015 0.014 0.007 0.009 0.008 H1N22 0.016 0.014 0.017 -0.004 0.012 -0.002 H1C21 0.014 0.036 0.023 0.012 0.003 0.006 H2C21 0.009 0.022 0.024 0.001 0.007 0.000 H1C22 0.017 0.013 0.022 0.003 0.013 -0.001 H2C22 0.029 0.019 0.031 0.014 0.018 0.007 H1C23 0.038 0.010 0.037 0.000 0.027 -0.002 H2C23 0.032 0.009 0.029 0.001 0.021 0.003 H1C24 0.029 0.021 0.028 -0.011 0.019 -0.013 H2C24 0.020 0.017 0.015 -0.003 0.010 -0.006 H1C25 0.015 0.027 0.011 0.002 0.000 0.001 H2C25 0.013 0.037 0.021 -0.006 0.003 -0.008 H1N31 0.014 0.010 0.011 0.001 0.006 0.004 H1N32 0.012 0.009 0.014 -0.003 0.007 0.000 H1C31 0.011 0.018 0.015 0.003 0.002 0.000 H2C31 0.008 0.011 0.017 -0.003 0.004 -0.002 H1C32 0.010 0.012 0.014 0.000 0.005 -0.004 H2C32 0.016 0.013 0.018 0.005 0.007 0.000 H1C33 0.017 0.009 0.024 0.001 0.007 -0.004 H2C33 0.017 0.007 0.021 -0.001 0.008 0.001 H1C34 0.016 0.014 0.020 -0.003 0.007 -0.009 H2C34 0.012 0.014 0.010 0.002 0.003 -0.004 H1C35 0.012 0.015 0.008 0.003 0.001 0.000 H2C35 0.012 0.018 0.016 -0.002 0.002 -0.006 H1N31' 0.014 0.010 0.010 0.001 0.006 0.004 H1N32' 0.012 0.009 0.014 -0.003 0.007 0.000 H1C31' 0.008 0.011 0.017 -0.003 0.004 -0.002 H2C31' 0.011 0.018 0.015 0.003 0.002 0.000 H1C32' 0.016 0.013 0.018 0.005 0.007 0.000 H2C32' 0.010 0.012 0.014 0.000 0.006 -0.004 H1C33' 0.017 0.007 0.021 -0.001 0.008 0.001 H2C33' 0.017 0.009 0.024 0.001 0.007 -0.004 H1C34' 0.012 0.014 0.010 0.002 0.003 -0.004 H2C34' 0.016 0.014 0.020 -0.002 0.007 -0.009 H1C35' 0.012 0.018 0.015 -0.002 0.002 -0.006 H2C35' 0.013 0.015 0.008 0.003 0.001 0.001 H1N41 0.015 0.015 0.014 -0.004 0.005 -0.006 H1N42 0.015 0.015 0.011 0.003 0.007 0.000 H1C41 0.011 0.033 0.026 -0.006 0.002 -0.009 H2C41 0.008 0.022 0.023 -0.001 0.006 -0.003 H1C42 0.018 0.015 0.026 -0.004 0.014 0.001 H2C42 0.026 0.021 0.035 -0.014 0.016 -0.006 H1C43 0.039 0.012 0.034 -0.003 0.023 0.001 H2C43 0.027 0.011 0.023 -0.002 0.013 -0.002 H1C44 0.032 0.019 0.019 0.009 0.016 0.008 H2C44 0.024 0.016 0.015 0.003 0.011 0.005 H1C45 0.015 0.023 0.010 0.003 0.000 -0.003 H2C45 0.015 0.032 0.014 0.009 0.002 0.001 H1N51 0.021 0.012 0.017 -0.003 0.011 -0.005 H1N52 0.013 0.022 0.011 0.007 0.005 0.001 H1C51 0.023 0.033 0.034 -0.018 0.015 -0.016 H2C51 0.013 0.025 0.027 -0.007 0.011 -0.007 H1C52 0.032 0.014 0.024 -0.001 0.020 0.004 H2C52 0.052 0.014 0.038 -0.008 0.032 -0.001 H1C53 0.059 0.019 0.031 0.018 0.028 0.014 H2C53 0.038 0.014 0.024 0.012 0.018 0.007 H1C54 0.033 0.041 0.014 0.023 0.007 0.012 H2C54 0.027 0.024 0.009 0.011 0.006 0.007 H1C55 0.014 0.031 0.013 -0.001 -0.001 -0.009 H2C55 0.011 0.051 0.019 0.002 -0.001 -0.009 H1N61 0.015 0.014 0.013 -0.002 0.007 -0.004 H1N62 0.014 0.012 0.014 0.003 0.008 0.001 H1C61 0.012 0.025 0.018 -0.004 0.003 -0.002 H2C61 0.009 0.016 0.018 0.002 0.004 0.002 H1C62 0.013 0.015 0.017 -0.001 0.008 0.004 H2C62 0.020 0.018 0.024 -0.008 0.010 -0.001 H1C63 0.024 0.012 0.029 -0.001 0.013 0.004 H2C63 0.021 0.010 0.024 0.000 0.011 0.000 H1C64 0.022 0.018 0.022 0.005 0.011 0.010 H2C64 0.015 0.017 0.013 0.000 0.006 0.005 H1C65 0.014 0.020 0.010 -0.001 0.001 0.000 H2C65 0.014 0.025 0.016 0.005 0.003 0.006 H1N61' 0.015 0.013 0.013 -0.002 0.007 -0.004 H1N62' 0.014 0.012 0.014 0.003 0.008 0.001 H1C61' 0.009 0.016 0.018 0.002 0.004 0.002 H2C61' 0.012 0.025 0.018 -0.004 0.003 -0.002 H1C62' 0.020 0.018 0.024 -0.008 0.010 -0.001 H2C62' 0.013 0.015 0.017 -0.001 0.008 0.004 H1C63' 0.021 0.010 0.024 0.000 0.011 0.000 H2C63' 0.024 0.012 0.028 -0.001 0.013 0.004 H1C64' 0.015 0.017 0.012 -0.001 0.006 0.005 H2C64' 0.022 0.018 0.021 0.005 0.011 0.010 H1C65' 0.014 0.025 0.016 0.005 0.003 0.006 H2C65' 0.014 0.020 0.010 -0.001 0.001 0.000 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mn1 N11 . . 2.041(2) yes Mn2 N21 . . 2.032(2) yes Mn4 N41 . . 2.033(2) yes Mn5 N51 . . 2.037(2) yes Mn3 N31 . . 2.049(2) yes Mn3 N31' . . 2.044(2) yes Mn6 N61 . . 2.044(2) yes Mn6 N61' . . 2.050(2) yes Mn1 N12 . . 2.036(2) yes Mn2 N22 . . 2.039(2) yes Mn4 N42 . . 2.039(2) yes Mn5 N52 . . 2.040(2) yes Mn3 N32 . . 2.041(2) yes Mn3 N32' . . 2.037(2) yes Mn6 N62 . . 2.042(2) yes Mn6 N62' . . 2.041(2) yes Mn1 N13 . . 2.144(2) yes Mn2 N23 . . 2.155(2) yes Mn4 N43 . . 2.153(2) yes Mn5 N53 . . 2.147(2) yes Mn3 N33 . . 2.144(2) yes Mn3 N33' . . 2.142(2) yes Mn6 N63 . . 2.144(2) yes Mn6 N63' . . 2.148(2) yes N11 C11 . . 1.482(3) yes N21 C21 . . 1.477(3) yes N41 C41 . . 1.481(3) yes N51 C51 . . 1.481(3) yes N31 C31 . . 1.484(3) yes N31' C31' . . 1.481(3) yes N61 C61 . . 1.478(3) yes N61' C61' . . 1.485(3) yes N11 C12 . . 1.479(3) yes N21 C22 . . 1.478(3) yes N41 C42 . . 1.478(3) yes N51 C52 . . 1.483(3) yes N31 C32 . . 1.479(3) yes N31' C32' . . 1.483(3) yes N61 C62 . . 1.483(3) yes N61' C62' . . 1.482(3) yes N12 C14 . . 1.480(3) yes N22 C24 . . 1.481(3) yes N42 C44 . . 1.480(3) yes N52 C54 . . 1.477(3) yes N32 C34 . . 1.475(3) yes N32' C34' . . 1.477(3) yes N62 C64 . . 1.480(3) yes N62' C64' . . 1.477(3) yes N12 C15 . . 1.491(3) yes N22 C25 . . 1.482(3) yes N42 C45 . . 1.482(3) yes N52 C55 . . 1.492(3) yes N32 C35 . . 1.489(3) yes N32' C35' . . 1.492(3) yes N62 C65 . . 1.487(3) yes N62' C65' . . 1.487(3) yes C11 C15 . 2_655 1.502(3) yes C21 C25 . 2_665 1.508(3) yes C41 C45 . 4_656 1.513(3) yes C51 C55 . 4_666 1.499(3) yes C31 C35' . . 1.508(3) yes C31' C35 . . 1.510(3) yes C61 C65' . . 1.513(3) yes C61' C65 . . 1.509(3) yes C12 C13 . . 1.517(3) yes C22 C23 . . 1.512(3) yes C42 C43 . . 1.515(3) yes C52 C53 . . 1.513(3) yes C32 C33 . . 1.516(3) yes C32' C33' . . 1.516(3) yes C62 C63 . . 1.519(3) yes C62' C63' . . 1.516(3) yes C13 C14 . . 1.513(3) yes C23 C24 . . 1.520(3) yes C43 C44 . . 1.516(3) yes C53 C54 . . 1.508(3) yes C33 C34 . . 1.520(3) yes C33' C34' . . 1.518(3) yes C63 C64 . . 1.522(3) yes C63' C64' . . 1.519(3) yes N13 C16 . . 1.173(3) yes N23 C26 . . 1.181(3) yes N43 C46 . . 1.180(3) yes N53 C56 . . 1.174(3) yes N33 C36 . . 1.174(3) yes N33' C36' . . 1.171(3) yes N63 C66 . . 1.172(3) yes N63' C66' . . 1.172(3) yes C16 O11 . . 1.193(3) yes C26 O21 . . 1.197(3) yes C46 O41 . . 1.195(3) yes C56 O51 . . 1.194(3) yes C36 O31 . . 1.197(2) yes C36' O31' . . 1.202(2) yes C66 O61 . . 1.199(3) yes C66' O61' . . 1.196(3) yes CL1 O12 . . 1.4480(10) yes CL1 O13 . . 1.4290(10) yes CL1 O14 . . 1.4390(10) yes CL1 O15 . . 1.4350(10) yes CL2 O22 . . 1.4410(10) yes CL2 O23 . . 1.4270(10) yes CL2 O24 . . 1.4330(10) yes CL2 O25 . . 1.4360(10) yes CL3 O32 . . 1.4490(10) yes CL3 O33 . . 1.4310(10) yes CL3 O34 . . 1.4390(10) yes CL3 O35 . . 1.4350(10) yes CL4 O42 . . 1.4420(10) yes CL4 O43 . . 1.4270(10) yes CL4 O44 . . 1.4340(10) yes CL4 O45 . . 1.4370(10) yes N11 O31' . 1_554 2.895(3) yes N21 O31 . 2_665 2.830(3) yes N31 O21 . 2_665 2.942(3) yes N31' O11 . 1_556 2.896(3) yes N41 O61' . 1_556 2.868(3) yes N51 O61 . 4_666 2.830(3) yes N61 O51 . 4_666 2.933(3) yes N61' O41 . 1_554 2.970(3) yes N11 H1N11 . . 1.000 no N12 H1N12 . . 1.000 no C11 H1C11 . . 1.000 no C11 H2C11 . . 1.000 no C12 H1C12 . . 1.000 no C12 H2C12 . . 1.000 no C13 H1C13 . . 1.000 no C13 H2C13 . . 1.000 no C14 H1C14 . . 1.000 no C14 H2C14 . . 1.000 no C15 H1C15 . . 1.000 no C15 H2C15 . . 1.000 no N21 H1N21 . . 1.000 no N22 H1N22 . . 1.000 no C21 H1C21 . . 1.000 no C21 H2C21 . . 1.000 no C22 H1C22 . . 1.000 no C22 H2C22 . . 1.000 no C23 H1C23 . . 1.000 no C23 H2C23 . . 1.000 no C24 H1C24 . . 1.000 no C24 H2C24 . . 1.000 no C25 H1C25 . . 1.000 no C25 H2C25 . . 1.000 no N31 H1N31 . . 1.000 no N32 H1N32 . . 1.000 no C31 H1C31 . . 1.000 no C31 H2C31 . . 1.000 no C32 H1C32 . . 1.000 no C32 H2C32 . . 1.000 no C33 H1C33 . . 1.000 no C33 H2C33 . . 1.000 no C34 H1C34 . . 1.000 no C34 H2C34 . . 1.000 no C35 H1C35 . . 1.000 no C35 H2C35 . . 1.000 no N31' H1N31' . . 1.000 no N32' H1N32' . . 1.000 no C31' H1C31' . . 1.000 no C31' H2C31' . . 1.000 no C32' H1C32' . . 1.000 no C32' H2C32' . . 1.000 no C33' H1C33' . . 1.000 no C33' H2C33' . . 1.000 no C34' H1C34' . . 1.000 no C34' H2C34' . . 1.000 no C35' H1C35' . . 1.000 no C35' H2C35' . . 1.000 no N41 H1N41 . . 1.000 no N42 H1N42 . . 1.000 no C41 H1C41 . . 1.000 no C41 H2C41 . . 1.000 no C42 H1C42 . . 1.000 no C42 H2C42 . . 1.000 no C43 H1C43 . . 1.000 no C43 H2C43 . . 1.000 no C44 H1C44 . . 1.000 no C44 H2C44 . . 1.000 no C45 H1C45 . . 1.000 no C45 H2C45 . . 1.000 no N51 H1N51 . . 1.000 no N52 H1N52 . . 1.000 no C51 H1C51 . . 1.000 no C51 H2C51 . . 1.000 no C52 H1C52 . . 1.000 no C52 H2C52 . . 1.000 no C53 H1C53 . . 1.000 no C53 H2C53 . . 1.000 no C54 H1C54 . . 1.000 no C54 H2C54 . . 1.000 no C55 H1C55 . . 1.000 no C55 H2C55 . . 1.000 no N61 H1N61 . . 1.000 no N62 H1N62 . . 1.000 no C61 H1C61 . . 1.000 no C61 H2C61 . . 1.000 no C62 H1C62 . . 1.000 no C62 H2C62 . . 1.000 no C63 H1C63 . . 1.000 no C63 H2C63 . . 1.000 no C64 H1C64 . . 1.000 no C64 H2C64 . . 1.000 no C65 H1C65 . . 1.000 no C65 H2C65 . . 1.000 no N61' H1N61' . . 1.000 no N62' H1N62' . . 1.000 no C61' H1C61' . . 1.000 no C61' H2C61' . . 1.000 no C62' H1C62' . . 1.000 no C62' H2C62' . . 1.000 no C63' H1C63' . . 1.000 no C63' H2C63' . . 1.000 no C64' H1C64' . . 1.000 no C64' H2C64' . . 1.000 no C65' H1C65' . . 1.000 no C65' H2C65' . . 1.000 no _cod_database_code 2100160