#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/4/4300923.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_4300923 _journal_name_full 'Inorganic Chemistry' _journal_year 2005 _publ_section_title ; Size and Shape Selectivity of Host Networks Built Based on the Tunable Secondary Building Units ; _space_group_IT_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _[local]_cod_cif_authors_sg_H-M 'I 41/a' loop_ _publ_author_name 'Lah, Myoung Soo' 'Moon, Dohyn' _chemical_formula_sum 'C133.33 H136 Mn8 N24 O32' _chemical_formula_weight 3026.18 _symmetry_cell_setting Tetragonal loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' _cell_length_a 40.5408(17) _cell_length_b 40.5408(17) _cell_length_c 17.6055(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 28936(2) _cell_formula_units_Z 6 _cell_measurement_temperature 173(2) _exptl_crystal_density_diffrn 1.042 _diffrn_ambient_temperature 173(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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1A Mn 0.574387(14) 0.455181(16) 0.32838(4) 0.0512(2) Uani 1 1 d . . . O1A O 0.59564(7) 0.48175(9) 0.2562(2) 0.0678(9) Uani 1 1 d . . . O2A O 0.49600(7) 0.47497(9) 0.18383(16) 0.0681(9) Uani 1 1 d . . . O3A O 0.54562(6) 0.42969(7) 0.39455(17) 0.0524(7) Uani 1 1 d . . . O4A O 0.58650(9) 0.40773(10) 0.2698(2) 0.0817(11) Uani 1 1 d . . . N1A N 0.53268(7) 0.46152(9) 0.27646(19) 0.0482(8) Uani 1 1 d . . . N2A N 0.50535(8) 0.44557(9) 0.31224(19) 0.0496(8) Uani 1 1 d . . . N3A N 0.5906(3) 0.3536(3) 0.2557(14) 0.54(2) Uani 1 1 d D . . C1A C 0.58417(12) 0.49710(13) 0.1991(3) 0.0700(13) Uani 1 1 d . . . C2A C 0.60535(16) 0.51721(19) 0.1580(5) 0.114(3) Uani 1 1 d . . . H2A H 0.6270 0.5207 0.1769 0.136 Uiso 1 1 calc R . . C3A C 0.5967(2) 0.5320(3) 0.0927(7) 0.188(6) Uani 1 1 d . . . H3A H 0.6118 0.5465 0.0685 0.225 Uiso 1 1 calc R . . C4A C 0.5648(3) 0.5264(3) 0.0583(7) 0.197(6) Uani 1 1 d . . . H4A H 0.5596 0.5340 0.0087 0.236 Uiso 1 1 calc R . . C5A C 0.54173(18) 0.5086(3) 0.1038(5) 0.154(4) Uani 1 1 d . . . H5A H 0.5195 0.5070 0.0875 0.185 Uiso 1 1 calc R . . C6A C 0.55099(13) 0.49404(15) 0.1705(3) 0.0787(15) Uani 1 1 d . . . C7A C 0.52545(10) 0.47642(12) 0.2120(3) 0.0577(11) Uani 1 1 d . . . C8A C 0.51476(10) 0.42998(10) 0.3729(2) 0.0467(9) Uani 1 1 d . . . C9A C 0.48987(11) 0.41220(12) 0.4191(3) 0.0599(11) Uani 1 1 d . . . H9A1 H 0.4757 0.3992 0.3843 0.072 Uiso 1 1 calc R . . H9A2 H 0.4756 0.4288 0.4441 0.072 Uiso 1 1 calc R . . C10A C 0.50290(16) 0.38952(19) 0.4786(4) 0.109(2) Uani 1 1 d . . . H10A H 0.5184 0.3739 0.4555 0.164 Uiso 1 1 calc R . . H10B H 0.4846 0.3773 0.5017 0.164 Uiso 1 1 calc R . . H10C H 0.5143 0.4024 0.5178 0.164 Uiso 1 1 calc R . . C11A C 0.5803(4) 0.3875(5) 0.2665(19) 0.56(3) Uani 1 1 d . . . H11A H 0.5570 0.3873 0.2724 0.675 Uiso 1 1 calc R . . C12A C 0.6144(2) 0.3474(2) 0.2218(6) 0.137(3) Uani 1 1 d D . . H12A H 0.6171 0.3633 0.1803 0.206 Uiso 1 1 calc R . . H12B H 0.6127 0.3251 0.2008 0.206 Uiso 1 1 calc R . . H12C H 0.6336 0.3486 0.2557 0.206 Uiso 1 1 calc R . . C13A C 0.5792(6) 0.3198(4) 0.2934(14) 0.58(4) Uani 1 1 d D . . H13A H 0.5676 0.3243 0.3411 0.874 Uiso 1 1 calc R . . H13B H 0.5985 0.3060 0.3035 0.874 Uiso 1 1 calc R . . H13C H 0.5643 0.3082 0.2586 0.874 Uiso 1 1 calc R . . Mn2B Mn 0.459020(15) 0.462723(17) 0.25253(4) 0.0521(2) Uani 1 1 d . . . O1B O 0.44998(8) 0.42109(9) 0.21261(19) 0.0721(9) Uani 1 1 d . . . O2B O 0.38483(7) 0.43293(7) 0.39966(17) 0.0528(7) Uani 1 1 d . . . O3B O 0.46183(7) 0.50500(7) 0.30337(16) 0.0535(7) Uani 1 1 d . . . N1B N 0.42408(8) 0.45735(8) 0.32713(19) 0.0486(8) Uani 1 1 d . . . N2B N 0.41891(8) 0.48558(8) 0.3726(2) 0.0538(8) Uani 1 1 d . . . N3B N 0.42570(11) 0.48829(14) 0.1658(2) 0.0824(14) Uani 1 1 d . . . C1B C 0.42744(11) 0.39900(12) 0.2324(3) 0.0635(12) Uani 1 1 d . . . C2B C 0.42526(14) 0.37026(16) 0.1880(4) 0.094(2) Uani 1 1 d . . . H2B H 0.4395 0.3675 0.1457 0.113 Uiso 1 1 calc R . . C3B C 0.40281(16) 0.34635(16) 0.2053(4) 0.102(2) Uani 1 1 d . . . H3B H 0.4018 0.3270 0.1748 0.122 Uiso 1 1 calc R . . C4B C 0.38149(15) 0.34955(14) 0.2660(4) 0.0874(18) Uani 1 1 d . . . H4B H 0.3660 0.3326 0.2773 0.105 Uiso 1 1 calc R . . C5B C 0.38292(12) 0.37740(11) 0.3099(3) 0.0680(13) Uani 1 1 d . . . H5B H 0.3681 0.3797 0.3514 0.082 Uiso 1 1 calc R . . C6B C 0.40564(10) 0.40256(11) 0.2951(3) 0.0551(10) Uani 1 1 d . . . C7B C 0.40472(9) 0.43209(10) 0.3438(2) 0.0466(9) Uani 1 1 d . . . C8B C 0.43940(10) 0.50888(10) 0.3549(2) 0.0519(10) Uani 1 1 d . . . C9B C 0.43636(12) 0.54208(11) 0.3930(3) 0.0659(12) Uani 1 1 d . . . H9B1 H 0.4193 0.5405 0.4331 0.079 Uiso 1 1 calc R . . H9B2 H 0.4576 0.5473 0.4181 0.079 Uiso 1 1 calc R . . C10B C 0.4282(6) 0.5683(3) 0.3442(8) 0.373(15) Uani 1 1 d . . . H10D H 0.4476 0.5823 0.3364 0.559 Uiso 1 1 calc R . . H10E H 0.4104 0.5814 0.3670 0.559 Uiso 1 1 calc R . . H10F H 0.4208 0.5595 0.2953 0.559 Uiso 1 1 calc R . . C11B C 0.4367(3) 0.5194(4) 0.1422(7) 0.231(8) Uani 1 1 d . . . H11B H 0.4581 0.5270 0.1563 0.277 Uiso 1 1 calc R . . C12B C 0.4156(3) 0.5398(4) 0.0967(7) 0.214(7) Uani 1 1 d . . . H12D H 0.4218 0.5617 0.0829 0.256 Uiso 1 1 calc R . . C13B C 0.38481(19) 0.5257(3) 0.0731(5) 0.175(5) Uani 1 1 d . . . C14B C 0.37529(17) 0.5046(3) 0.1143(5) 0.193(6) Uani 1 1 d . . . H14B H 0.3523 0.5002 0.1169 0.232 Uiso 1 1 calc R . . C15B C 0.39666(16) 0.4862(3) 0.1590(5) 0.169(5) Uani 1 1 d . . . H15B H 0.3865 0.4694 0.1885 0.203 Uiso 1 1 calc R . . C16B C 0.3614(2) 0.5445(4) 0.0197(7) 0.246(9) Uani 1 1 d . . . H16A H 0.3448 0.5288 -0.0001 0.295 Uiso 1 1 calc R . . H16B H 0.3494 0.5613 0.0498 0.295 Uiso 1 1 calc R . . Mn3C Mn 0.386994(14) 0.470786(15) 0.47164(4) 0.04724(19) Uani 1 1 d . . . O1C O 0.34912(7) 0.49132(8) 0.43543(17) 0.0597(8) Uani 1 1 d . . . O2C O 0.38474(6) 0.55247(7) 0.61397(18) 0.0569(7) Uani 1 1 d . . . O3C O 0.42740(7) 0.45560(7) 0.51886(17) 0.0542(7) Uani 1 1 d . . . N1C N 0.39398(7) 0.50639(8) 0.54377(19) 0.0458(7) Uani 1 1 d . . . N2C N 0.42406(8) 0.50392(9) 0.5850(2) 0.0545(9) Uani 1 1 d . . . N3C N 0.35828(9) 0.43996(10) 0.5563(2) 0.0608(9) Uani 1 1 d . . . C1C C 0.33205(10) 0.51612(11) 0.4658(2) 0.0518(10) Uani 1 1 d . . . C2C C 0.30072(11) 0.52240(12) 0.4367(3) 0.0592(11) Uani 1 1 d . . . H2C H 0.2925 0.5089 0.3968 0.071 Uiso 1 1 calc R . . C3C C 0.28141(11) 0.54741(12) 0.4637(3) 0.0623(12) Uani 1 1 d . . . H3C H 0.2605 0.5513 0.4413 0.075 Uiso 1 1 calc R . . C4C C 0.29172(11) 0.56705(12) 0.5228(3) 0.0605(11) Uani 1 1 d . . . H4C H 0.2778 0.5839 0.5425 0.073 Uiso 1 1 calc R . . C5C C 0.32282(10) 0.56177(10) 0.5528(2) 0.0492(9) Uani 1 1 d . . . H5C H 0.3305 0.5758 0.5923 0.059 Uiso 1 1 calc R . . C6C C 0.34320(9) 0.53647(10) 0.5267(2) 0.0460(9) Uani 1 1 d . . . C7C C 0.37574(9) 0.53193(10) 0.5631(2) 0.0476(9) Uani 1 1 d . . . C8C C 0.43893(10) 0.47658(11) 0.5676(3) 0.0608(12) Uani 1 1 d . . . C9C C 0.47077(15) 0.46832(18) 0.6054(5) 0.120(3) Uani 1 1 d . . . H9C1 H 0.4800 0.4880 0.6310 0.144 Uiso 1 1 calc R . . H9C2 H 0.4870 0.4604 0.5676 0.144 Uiso 1 1 calc R . . C10C C 0.4626(3) 0.4386(3) 0.6695(7) 0.189(5) Uani 1 1 d . . . H10G H 0.4663 0.4472 0.7208 0.284 Uiso 1 1 calc R . . H10H H 0.4773 0.4197 0.6606 0.284 Uiso 1 1 calc R . . H10I H 0.4397 0.4315 0.6642 0.284 Uiso 1 1 calc R . . C11C C 0.33336(13) 0.42102(14) 0.5353(3) 0.0775(15) Uani 1 1 d . . . H11C H 0.3266 0.4217 0.4836 0.093 Uiso 1 1 calc R . . C12C C 0.31686(16) 0.40056(15) 0.5835(3) 0.0892(19) Uani 1 1 d . . . H12E H 0.2989 0.3877 0.5656 0.107 Uiso 1 1 calc R . . C13C C 0.32629(18) 0.39871(15) 0.6579(4) 0.098(2) Uani 1 1 d . . . C14C C 0.35153(18) 0.41868(17) 0.6809(3) 0.099(2) Uani 1 1 d . . . H14C H 0.3585 0.4184 0.7324 0.119 Uiso 1 1 calc R . . C15C C 0.36694(14) 0.43916(15) 0.6299(3) 0.0782(15) Uani 1 1 d . . . H15C H 0.3842 0.4531 0.6472 0.094 Uiso 1 1 calc R . . C16C C 0.3092(2) 0.3745(2) 0.7118(4) 0.140(4) Uani 1 1 d . . . H16C H 0.2927 0.3617 0.6828 0.168 Uiso 1 1 calc R . . H16D H 0.3259 0.3588 0.7314 0.168 Uiso 1 1 calc R . . O1D O 0.2345(5) 0.5392(5) 0.2967(12) 0.206(9) Uiso 0.50 1 d P A -1 O2D O 0.1962(5) 0.4960(5) 0.2707(12) 0.190(7) Uiso 0.50 1 d P A -1 O3D O 0.1827(3) 0.5491(3) 0.4073(7) 0.146(4) Uiso 0.50 1 d P A -1 O4D O 0.1884(4) 0.5514(4) 0.5161(11) 0.205(7) Uiso 0.50 1 d PD A -1 C1D C 0.2199(3) 0.4903(3) 0.3829(8) 0.092(3) Uiso 0.50 1 d P A -1 C2D C 0.2097(3) 0.5036(3) 0.4555(6) 0.074(3) Uiso 0.50 1 d P A -1 C3D C 0.2203(4) 0.4859(4) 0.5244(9) 0.079(3) Uiso 0.50 1 d P A -1 H3D H 0.2158 0.4931 0.5747 0.095 Uiso 0.50 1 calc PR A -1 C4D C 0.2378(5) 0.4571(5) 0.5071(12) 0.110(5) Uiso 0.50 1 d P A -1 H4D H 0.2467 0.4470 0.5512 0.132 Uiso 0.50 1 calc PR A -1 C5D C 0.2450(3) 0.4406(4) 0.4454(7) 0.078(3) Uiso 0.50 1 d P A -1 H5D H 0.2539 0.4190 0.4428 0.094 Uiso 0.50 1 calc PR A -1 C6D C 0.2374(3) 0.4600(4) 0.3867(9) 0.097(4) Uiso 0.50 1 d P A -1 H6D H 0.2450 0.4522 0.3390 0.116 Uiso 0.50 1 calc PR A -1 C7D C 0.2184(4) 0.5091(4) 0.3142(10) 0.112(5) Uiso 0.50 1 d P A -1 C8D C 0.2065(10) 0.5087(10) 0.198(3) 0.26(2) Uiso 0.50 1 d P A -1 H8D1 H 0.2112 0.4902 0.1635 0.384 Uiso 0.50 1 calc PR A -1 H8D2 H 0.2264 0.5221 0.2043 0.384 Uiso 0.50 1 calc PR A -1 H8D3 H 0.1889 0.5223 0.1764 0.384 Uiso 0.50 1 calc PR A -1 C9D C 0.1953(4) 0.5337(4) 0.4550(10) 0.107(4) Uiso 0.50 1 d P A -1 C10D C 0.1672(4) 0.5835(4) 0.5234(10) 0.124(5) Uiso 0.50 1 d PD A -1 H10J H 0.1815 0.6020 0.5373 0.186 Uiso 0.50 1 calc PR A -1 H10K H 0.1503 0.5804 0.5627 0.186 Uiso 0.50 1 calc PR A -1 H10L H 0.1564 0.5882 0.4747 0.186 Uiso 0.50 1 calc PR A -1 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 Mn1A 0.0355(3) 0.0529(4) 0.0652(4) -0.0102(3) -0.0006(3) 0.0022(3) O1A 0.0388(16) 0.073(2) 0.091(2) 0.0016(18) 0.0071(15) 0.0018(14) O2A 0.0479(17) 0.110(3) 0.0464(17) 0.0097(16) 0.0001(13) -0.0007(17) O3A 0.0419(15) 0.0517(16) 0.0634(17) -0.0011(13) -0.0060(13) 0.0030(12) O4A 0.060(2) 0.075(2) 0.110(3) -0.047(2) -0.0012(19) -0.0014(18) N1A 0.0337(16) 0.061(2) 0.0496(18) -0.0017(16) 0.0045(14) 0.0005(14) N2A 0.0349(16) 0.061(2) 0.0534(19) -0.0008(16) 0.0042(14) -0.0012(14) N3A 0.109(7) 0.262(15) 1.23(6) -0.49(3) -0.056(16) 0.057(8) C1A 0.049(3) 0.070(3) 0.091(4) 0.006(3) 0.016(3) -0.001(2) C2A 0.064(4) 0.123(6) 0.154(7) 0.058(5) 0.014(4) -0.013(4) C3A 0.070(5) 0.246(12) 0.248(12) 0.165(11) 0.004(6) -0.011(6) C4A 0.134(8) 0.255(13) 0.202(11) 0.150(10) 0.007(8) -0.034(8) C5A 0.077(5) 0.225(10) 0.161(8) 0.114(8) 0.022(5) 0.003(5) C6A 0.061(3) 0.100(4) 0.075(3) 0.025(3) 0.014(3) -0.002(3) C7A 0.045(2) 0.073(3) 0.055(3) -0.005(2) 0.0095(19) 0.003(2) C8A 0.042(2) 0.045(2) 0.053(2) -0.0090(17) -0.0042(17) 0.0021(16) C9A 0.049(2) 0.062(3) 0.069(3) 0.002(2) 0.001(2) 0.004(2) C10A 0.068(4) 0.127(6) 0.133(6) 0.051(5) -0.001(4) -0.008(4) C11A 0.146(12) 0.39(3) 1.15(7) -0.62(4) -0.11(2) 0.064(14) C12A 0.107(6) 0.115(7) 0.189(9) -0.064(6) 0.032(6) -0.018(5) C13A 0.71(6) 0.154(14) 0.88(7) -0.21(3) -0.57(6) 0.21(2) Mn2B 0.0394(3) 0.0696(4) 0.0473(4) -0.0037(3) -0.0022(3) -0.0003(3) O1B 0.0567(19) 0.091(2) 0.069(2) -0.0307(18) 0.0130(16) -0.0088(17) O2B 0.0463(15) 0.0471(15) 0.0649(18) -0.0075(13) 0.0024(13) -0.0047(12) O3B 0.0466(15) 0.0543(17) 0.0596(17) 0.0025(13) -0.0002(13) -0.0016(13) N1B 0.0392(17) 0.054(2) 0.0527(19) -0.0076(15) 0.0000(14) 0.0009(14) N2B 0.0480(19) 0.0491(19) 0.064(2) -0.0066(16) 0.0036(16) -0.0061(15) N3B 0.058(3) 0.129(4) 0.059(2) 0.026(3) -0.005(2) 0.009(3) C1B 0.043(2) 0.073(3) 0.075(3) -0.027(2) 0.000(2) -0.001(2) C2B 0.065(3) 0.104(5) 0.114(5) -0.058(4) 0.016(3) -0.004(3) C3B 0.083(4) 0.080(4) 0.141(6) -0.061(4) 0.023(4) -0.006(3) C4B 0.078(4) 0.063(3) 0.122(5) -0.034(3) 0.010(3) -0.011(3) C5B 0.053(3) 0.055(3) 0.095(4) -0.016(2) 0.008(2) 0.001(2) C6B 0.044(2) 0.052(2) 0.070(3) -0.015(2) -0.0031(19) 0.0022(18) C7B 0.0362(19) 0.050(2) 0.054(2) -0.0059(18) -0.0019(17) 0.0014(16) C8B 0.046(2) 0.052(2) 0.057(2) 0.0011(19) -0.0043(19) -0.0007(18) C9B 0.061(3) 0.048(2) 0.089(3) -0.006(2) 0.008(2) -0.006(2) C10B 0.79(4) 0.134(9) 0.192(12) -0.044(9) -0.132(19) 0.261(18) C11B 0.114(7) 0.382(19) 0.197(11) 0.191(13) -0.010(7) 0.027(10) C12B 0.136(9) 0.300(16) 0.205(11) 0.159(12) -0.023(8) 0.003(9) C13B 0.063(4) 0.325(14) 0.137(7) 0.143(9) -0.010(4) 0.017(6) C14B 0.051(4) 0.359(15) 0.170(8) 0.176(10) 0.009(4) 0.018(6) C15B 0.049(4) 0.312(13) 0.146(7) 0.140(8) -0.011(4) 0.008(5) C16B 0.083(6) 0.42(2) 0.232(12) 0.231(14) 0.006(6) 0.063(9) Mn3C 0.0387(3) 0.0478(4) 0.0553(4) -0.0082(3) 0.0025(3) 0.0006(2) O1C 0.0483(16) 0.0684(19) 0.0625(18) -0.0180(15) -0.0093(13) 0.0142(14) O2C 0.0377(14) 0.0537(17) 0.079(2) -0.0191(15) -0.0066(14) 0.0042(12) O3C 0.0405(14) 0.0496(16) 0.0724(19) -0.0151(14) -0.0045(13) 0.0062(12) N1C 0.0339(15) 0.0458(18) 0.058(2) -0.0058(15) 0.0003(14) 0.0020(13) N2C 0.0354(17) 0.057(2) 0.071(2) -0.0139(17) -0.0032(15) 0.0029(15) N3C 0.059(2) 0.065(2) 0.058(2) -0.0070(18) 0.0054(18) -0.0094(18) C1C 0.045(2) 0.054(2) 0.057(2) -0.0022(19) 0.0037(18) 0.0038(18) C2C 0.050(2) 0.067(3) 0.060(3) -0.014(2) -0.010(2) 0.007(2) C3C 0.049(2) 0.070(3) 0.067(3) -0.004(2) -0.010(2) 0.013(2) C4C 0.048(2) 0.061(3) 0.072(3) -0.001(2) 0.002(2) 0.011(2) C5C 0.044(2) 0.049(2) 0.055(2) -0.0029(18) 0.0017(17) 0.0024(17) C6C 0.0392(19) 0.050(2) 0.049(2) 0.0025(17) 0.0029(16) 0.0010(16) C7C 0.039(2) 0.048(2) 0.056(2) -0.0045(18) 0.0097(17) -0.0015(16) C8C 0.042(2) 0.055(3) 0.086(3) -0.019(2) -0.004(2) 0.0089(19) C9C 0.069(4) 0.108(5) 0.183(8) -0.086(5) -0.058(4) 0.044(4) C10C 0.172(10) 0.189(11) 0.208(11) -0.022(9) -0.100(9) 0.091(8) C11C 0.072(3) 0.095(4) 0.066(3) -0.025(3) 0.008(3) -0.033(3) C12C 0.097(4) 0.103(4) 0.068(3) -0.030(3) 0.025(3) -0.048(4) C13C 0.124(5) 0.082(4) 0.089(4) -0.007(3) 0.028(4) -0.049(4) C14C 0.119(5) 0.107(5) 0.070(4) 0.013(3) -0.006(3) -0.034(4) C15C 0.078(4) 0.090(4) 0.067(3) 0.005(3) 0.001(3) -0.029(3) C16C 0.171(8) 0.158(8) 0.090(5) 0.006(5) 0.035(5) -0.084(7) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn1A O1A 1.876(4) . ? Mn1A N1A 1.939(3) . ? Mn1A O3A 1.945(3) . ? Mn1A O2C 1.968(3) 9_666 ? Mn1A O4A 2.238(4) . ? Mn1A N2C 2.253(3) 9_666 ? O1A C1A 1.270(6) . ? O2A C7A 1.294(5) . ? O2A Mn2B 1.989(3) . ? O3A C8A 1.308(4) . ? O4A C11A 0.858(19) . ? N1A C7A 1.318(6) . ? N1A N2A 1.429(4) . ? N2A C8A 1.298(5) . ? N2A Mn2B 2.262(3) . ? N3A C12A 1.162(14) . ? N3A C11A 1.450(18) . ? N3A C13A 1.594(18) . ? C1A C2A 1.388(8) . ? C1A C6A 1.442(7) . ? C2A C3A 1.344(10) . ? C3A C4A 1.443(13) . ? C4A C5A 1.427(11) . ? C5A C6A 1.367(9) . ? C6A C7A 1.455(6) . ? C8A C9A 1.483(6) . ? C9A C10A 1.491(7) . ? Mn2B O1B 1.865(3) . ? Mn2B O3B 1.937(3) . ? Mn2B N1B 1.944(3) . ? Mn2B N3B 2.286(4) . ? O1B C1B 1.326(6) . ? O2B C7B 1.272(5) . ? O2B Mn3C 1.992(3) . ? O3B C8B 1.294(5) . ? N1B C7B 1.323(5) . ? N1B N2B 1.413(5) . ? N2B C8B 1.296(5) . ? N2B Mn3C 2.252(4) . ? N3B C15B 1.187(7) . ? N3B C11B 1.403(14) . ? C1B C2B 1.405(7) . ? C1B C6B 1.422(6) . ? C2B C3B 1.364(9) . ? C3B C4B 1.382(8) . ? C4B C5B 1.369(7) . ? C5B C6B 1.399(6) . ? C6B C7B 1.473(6) . ? C8B C9B 1.509(6) . ? C9B C10B 1.406(11) . ? C11B C12B 1.434(13) . ? C12B C13B 1.437(15) . ? C13B C14B 1.187(11) . ? C13B C16B 1.539(10) . ? C14B C15B 1.387(10) . ? C16B C16C 1.312(11) 3_554 ? Mn3C O1C 1.859(3) . ? Mn3C O3C 1.938(3) . ? Mn3C N1C 1.943(3) . ? Mn3C N3C 2.267(4) . ? O1C C1C 1.333(5) . ? O2C C7C 1.276(5) . ? O2C Mn1A 1.968(3) 9_666 ? O3C C8C 1.295(5) . ? N1C C7C 1.317(5) . ? N1C N2C 1.423(4) . ? N2C C8C 1.299(5) . ? N2C Mn1A 2.253(3) 9_666 ? N3C C11C 1.322(6) . ? N3C C15C 1.343(6) . ? C1C C2C 1.394(6) . ? C1C C6C 1.427(6) . ? C2C C3C 1.367(6) . ? C3C C4C 1.374(7) . ? C4C C5C 1.384(6) . ? C5C C6C 1.394(5) . ? C6C C7C 1.478(5) . ? C8C C9C 1.491(7) . ? C9C C10C 1.683(15) . ? C11C C12C 1.363(7) . ? C12C C13C 1.366(9) . ? C13C C14C 1.366(8) . ? C13C C16C 1.530(8) . ? C14C C15C 1.373(8) . ? C16C C16B 1.312(11) 4_455 ? O1D C7D 1.42(2) . ? O2D C7D 1.29(2) . ? O2D C8D 1.44(5) . ? O3D C9D 1.165(17) . ? O4D C9D 1.32(2) . ? O4D C10D 1.564(15) . ? C1D C7D 1.43(2) . ? C1D C6D 1.419(18) . ? C1D C2D 1.447(16) . ? C2D C9D 1.353(18) . ? C2D C3D 1.474(18) . ? C3D C4D 1.40(2) . ? C4D C5D 1.31(3) . ? C5D C6D 1.33(2) . ? _cod_database_code 4300923