#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/4/4300924.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_4300924
_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
;
loop_
_publ_author_name
  'Lah, Myoung Soo'
  'Moon, Dohyn'
_chemical_formula_sum  'C51 H53 Mn3 N9 O12'
_chemical_formula_weight  1148.84
_symmetry_cell_setting  Tetragonal
_symmetry_space_group_name_H-M  'I 41/a'
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  40.4245(15)
_cell_length_b  40.4245(15)
_cell_length_c  17.8143(9)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  29111(2)
_cell_formula_units_Z  16
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.049
_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 -0.073984(12) 0.543338(13) 0.82625(3) 0.03597(16) Uani 1 1 d . . .
O1A O -0.09527(7) 0.51625(8) 0.75629(19) 0.0516(7) Uani 1 1 d . A .
O2A O 0.00485(7) 0.52137(8) 0.68616(15) 0.0500(7) Uani 1 1 d . A .
O3A O -0.04523(6) 0.56953(6) 0.89000(14) 0.0375(5) Uani 1 1 d . . .
O4A O -0.08516(8) 0.59036(9) 0.7632(2) 0.0616(9) Uani 1 1 d . . .
N1A N -0.03207(7) 0.53595(8) 0.77644(18) 0.0371(6) Uani 1 1 d . A .
N2A N -0.00459(7) 0.55160(8) 0.81097(17) 0.0358(6) Uani 1 1 d . A .
N3A N -0.09018(19) 0.64599(18) 0.7601(7) 0.157(4) Uani 1 1 d . . .
C1A C -0.08366(11) 0.50204(13) 0.6968(3) 0.0618(13) Uani 1 1 d . . .
C2A C -0.10613(14) 0.48331(19) 0.6524(5) 0.107(3) Uani 1 1 d . A 1
H2A H -0.1280 0.4796 0.6702 0.128 Uiso 1 1 calc R A 1
C3A C -0.09668(19) 0.4705(3) 0.5841(7) 0.152(5) Uani 1 1 d . A 1
H3A H -0.1121 0.4576 0.5566 0.182 Uiso 1 1 calc R A 1
C4A C -0.0658(2) 0.4758(2) 0.5542(5) 0.116(3) Uani 1 1 d . A 1
H4A H -0.0606 0.4688 0.5047 0.139 Uiso 1 1 calc R A 1
C5A C -0.04202(18) 0.4920(2) 0.5998(5) 0.117(3) Uani 1 1 d . A 1
H5A H -0.0199 0.4942 0.5826 0.140 Uiso 1 1 calc R A 1
C6A C -0.05083(12) 0.50451(15) 0.6696(3) 0.0695(15) Uani 1 1 d . A .
C7A C -0.02475(9) 0.52129(11) 0.7123(2) 0.0434(8) Uani 1 1 d . . .
C8A C -0.01400(8) 0.56821(9) 0.86989(19) 0.0337(7) Uani 1 1 d . . .
C9A C 0.01126(10) 0.58646(11) 0.9151(2) 0.0461(9) Uani 1 1 d . . .
H9A1 H 0.0249 0.5999 0.8805 0.055 Uiso 1 1 calc R . .
H9A2 H 0.0260 0.5701 0.9393 0.055 Uiso 1 1 calc R . .
C10A C -0.00223(14) 0.60882(16) 0.9748(3) 0.0775(17) Uani 1 1 d . . .
H10A H -0.0138 0.6274 0.9512 0.116 Uiso 1 1 calc R . .
H10B H 0.0160 0.6172 1.0056 0.116 Uiso 1 1 calc R . .
H10C H -0.0177 0.5965 1.0065 0.116 Uiso 1 1 calc R . .
C11A C -0.0829(4) 0.6166(2) 0.7846(7) 0.206(8) Uani 1 1 d . . .
H11A H -0.0732 0.6174 0.8332 0.247 Uiso 1 1 calc R . .
C12A C -0.0815(5) 0.6779(3) 0.8071(11) 0.250(9) Uani 1 1 d . . .
H12A H -0.0814 0.6973 0.7739 0.375 Uiso 1 1 calc R . .
H12B H -0.0596 0.6753 0.8300 0.375 Uiso 1 1 calc R . .
H12C H -0.0981 0.6810 0.8465 0.375 Uiso 1 1 calc R . .
C13A C -0.1132(2) 0.6525(3) 0.7189(7) 0.158(5) Uani 1 1 d . . .
H13A H -0.1162 0.6345 0.6827 0.237 Uiso 1 1 calc R . .
H13B H -0.1086 0.6731 0.6920 0.237 Uiso 1 1 calc R . .
H13C H -0.1334 0.6550 0.7488 0.237 Uiso 1 1 calc R . .
Mn1B Mn 0.041829(13) 0.533818(15) 0.75312(3) 0.03663(16) Uani 1 1 d . . .
O1B O 0.05100(7) 0.57487(8) 0.71146(16) 0.0524(7) Uani 1 1 d . A .
O2B O 0.11528(6) 0.56578(6) 0.89885(14) 0.0356(5) Uani 1 1 d . A .
O3B O 0.03915(6) 0.49214(7) 0.80561(15) 0.0417(6) Uani 1 1 d . A .
N1B N 0.07689(7) 0.53994(7) 0.82597(16) 0.0346(6) Uani 1 1 d . A .
N2B N 0.08236(8) 0.51210(7) 0.87243(18) 0.0385(6) Uani 1 1 d . . .
N3B N 0.07450(9) 0.50622(12) 0.6689(2) 0.0636(11) Uani 1 1 d . A .
C1B C 0.07313(9) 0.59744(11) 0.7305(2) 0.0451(9) Uani 1 1 d . . .
C2B C 0.07517(12) 0.62616(13) 0.6853(3) 0.0636(13) Uani 1 1 d . A .
H2B H 0.0609 0.6284 0.6432 0.076 Uiso 1 1 calc R . .
C3B C 0.09740(13) 0.65072(13) 0.7014(4) 0.0734(16) Uani 1 1 d . . .
H3B H 0.0981 0.6698 0.6703 0.088 Uiso 1 1 calc R A .
C4B C 0.11887(13) 0.64849(12) 0.7619(3) 0.0678(14) Uani 1 1 d . A .
H4B H 0.1343 0.6657 0.7720 0.081 Uiso 1 1 calc R . .
C5B C 0.11743(11) 0.62088(10) 0.8071(3) 0.0512(10) Uani 1 1 d . . .
H5B H 0.1321 0.6192 0.8486 0.061 Uiso 1 1 calc R A .
C6B C 0.09470(9) 0.59494(9) 0.7931(2) 0.0391(8) Uani 1 1 d . A .
C7B C 0.09579(8) 0.56567(8) 0.84226(19) 0.0326(7) Uani 1 1 d . . .
C8B C 0.06186(9) 0.48864(9) 0.8566(2) 0.0386(7) Uani 1 1 d . A .
C9B C 0.06481(11) 0.45598(10) 0.8948(3) 0.0532(10) Uani 1 1 d . A 1
H9B1 H 0.0470 0.4541 0.9326 0.064 Uiso 1 1 calc R A 1
H9B2 H 0.0862 0.4552 0.9219 0.064 Uiso 1 1 calc R A 1
C10B C 0.0629(2) 0.42637(16) 0.8427(5) 0.121(3) Uani 1 1 d . A 1
H10D H 0.0419 0.4269 0.8153 0.182 Uiso 1 1 calc R A 1
H10E H 0.0643 0.4060 0.8722 0.182 Uiso 1 1 calc R A 1
H10F H 0.0813 0.4272 0.8069 0.182 Uiso 1 1 calc R A 1
C11B C 0.10454(13) 0.5100(2) 0.6612(4) 0.105(3) Uani 1 1 d . . .
H11B H 0.1145 0.5272 0.6897 0.126 Uiso 1 1 calc R A 1
C12B C 0.12548(13) 0.4916(2) 0.6147(4) 0.102(3) Uani 1 1 d . A 1
H12D H 0.1485 0.4963 0.6145 0.123 Uiso 1 1 calc R A 1
C13B C 0.11463(15) 0.4696(3) 0.5742(5) 0.160(5) Uani 1 1 d . A 1
C14B C 0.0827(2) 0.4574(3) 0.5939(6) 0.168(6) Uani 1 1 d . A 1
H14B H 0.0749 0.4369 0.5746 0.201 Uiso 1 1 calc R A 1
C15B C 0.06324(18) 0.4760(2) 0.6413(5) 0.117(3) Uani 1 1 d . A 1
H15B H 0.0420 0.4682 0.6553 0.140 Uiso 1 1 calc R A 1
C16B C 0.13674(17) 0.4509(4) 0.5196(7) 0.238(9) Uani 1 1 d . . .
H16A H 0.1552 0.4657 0.5052 0.286 Uiso 1 1 calc R A 1
H16B H 0.1465 0.4318 0.5466 0.286 Uiso 1 1 calc R A 1
Mn1C Mn 0.113026(12) 0.528345(13) 0.97155(3) 0.03254(15) Uani 1 1 d . A .
O1C O 0.15139(6) 0.50816(7) 0.93979(15) 0.0415(6) Uani 1 1 d . . .
O2C O 0.11478(6) 0.44803(6) 1.11755(16) 0.0406(6) Uani 1 1 d . . .
O3C O 0.07224(6) 0.54372(7) 1.01537(16) 0.0412(6) Uani 1 1 d . . .
N1C N 0.10570(7) 0.49364(8) 1.04514(17) 0.0356(6) Uani 1 1 d . . .
N2C N 0.07551(7) 0.49622(8) 1.08485(19) 0.0411(7) Uani 1 1 d . . .
N3C N 0.14096(8) 0.56063(9) 1.05373(18) 0.0425(7) Uani 1 1 d . . .
C1C C 0.16841(9) 0.48349(9) 0.9718(2) 0.0393(8) Uani 1 1 d . A .
C2C C 0.20008(11) 0.47756(11) 0.9440(3) 0.0524(10) Uani 1 1 d . . .
H2C H 0.2083 0.4909 0.9042 0.063 Uiso 1 1 calc R A .
C3C C 0.21987(12) 0.45258(13) 0.9730(3) 0.0609(13) Uani 1 1 d . A .
H3C H 0.2413 0.4490 0.9530 0.073 Uiso 1 1 calc R . .
C4C C 0.20839(11) 0.43267(11) 1.0316(3) 0.0526(11) Uani 1 1 d . . .
H4C H 0.2219 0.4157 1.0519 0.063 Uiso 1 1 calc R A .
C5C C 0.17717(9) 0.43810(10) 1.0594(2) 0.0400(8) Uani 1 1 d . A .
H5C H 0.1691 0.4245 1.0988 0.048 Uiso 1 1 calc R . .
C6C C 0.15678(8) 0.46336(9) 1.0309(2) 0.0360(7) Uani 1 1 d . . .
C7C C 0.12422(8) 0.46809(9) 1.06610(19) 0.0339(7) Uani 1 1 d . A .
C8C C 0.06028(9) 0.52293(11) 1.0648(3) 0.0479(10) Uani 1 1 d . A .
C9C C 0.02832(15) 0.53208(17) 1.1020(5) 0.110(3) Uani 1 1 d . A 1
H9C1 H 0.0182 0.5123 1.1251 0.132 Uiso 1 1 calc R A 1
H9C2 H 0.0127 0.5411 1.0644 0.132 Uiso 1 1 calc R A 1
C10C C 0.0357(3) 0.5590(3) 1.1645(8) 0.185(6) Uani 1 1 d . A 1
H10G H 0.0488 0.5490 1.2049 0.278 Uiso 1 1 calc R A 1
H10H H 0.0148 0.5673 1.1850 0.278 Uiso 1 1 calc R A 1
H10I H 0.0481 0.5774 1.1423 0.278 Uiso 1 1 calc R A 1
C11C C 0.16736(10) 0.57805(11) 1.0337(2) 0.0463(9) Uani 1 1 d . A .
H11C H 0.1753 0.5757 0.9838 0.056 Uiso 1 1 calc R . .
C12C C 0.18391(14) 0.59938(13) 1.0808(3) 0.0649(14) Uani 1 1 d . . .
H12E H 0.2028 0.6111 1.0638 0.078 Uiso 1 1 calc R A .
C13C C 0.17255(17) 0.60333(16) 1.1527(3) 0.0819(18) Uani 1 1 d . A .
C14C C 0.1458(2) 0.5855(2) 1.1738(3) 0.106(3) Uani 1 1 d . . .
H14C H 0.1372 0.5878 1.2231 0.128 Uiso 1 1 calc R A .
C15C C 0.13075(14) 0.56371(17) 1.1241(3) 0.0760(17) Uani 1 1 d . A .
H15C H 0.1127 0.5507 1.1410 0.091 Uiso 1 1 calc R . .
C16C C 0.1896(3) 0.6274(2) 1.2065(4) 0.124(3) Uani 1 1 d . . .
H16C H 0.2084 0.6379 1.1801 0.149 Uiso 1 1 calc R A .
H16D H 0.1737 0.6450 1.2202 0.149 Uiso 1 1 calc R . .
O1D O 0.3214(2) 0.4493(2) 0.9327(5) 0.079(2) Uiso 0.50 1 d P B -1
O2D O 0.2953(2) 0.4439(2) 1.0332(5) 0.074(2) Uiso 0.50 1 d P B -1
O3D O 0.2734(3) 0.4596(3) 0.8206(6) 0.098(3) Uiso 0.50 1 d P B -1
O4D O 0.3086(3) 0.5016(3) 0.7840(6) 0.098(3) Uiso 0.50 1 d P B -1
C1D C 0.2889(2) 0.4944(2) 0.9691(5) 0.0445(17) Uiso 0.50 1 d P B -1
C2D C 0.2808(2) 0.5070(2) 0.8993(5) 0.0469(17) Uiso 0.50 1 d P B -1
C3D C 0.2655(2) 0.5378(2) 0.8944(6) 0.0443(19) Uiso 0.50 1 d P B -1
H3D H 0.2602 0.5466 0.8465 0.053 Uiso 0.50 1 calc PR B -1
C4D C 0.2581(3) 0.5551(3) 0.9561(7) 0.057(2) Uiso 0.50 1 d P B -1
H4D H 0.2486 0.5765 0.9514 0.068 Uiso 0.50 1 calc PR B -1
C5D C 0.2640(2) 0.5427(2) 1.0240(5) 0.053(2) Uiso 0.50 1 d P B -1
H5D H 0.2565 0.5542 1.0672 0.063 Uiso 0.50 1 calc PR B -1
C6D C 0.2810(2) 0.5131(2) 1.0323(6) 0.0515(19) Uiso 0.50 1 d P B -1
H6D H 0.2872 0.5057 1.0809 0.062 Uiso 0.50 1 calc PR B -1
C7D C 0.3062(2) 0.4607(2) 0.9727(5) 0.053(2) Uiso 0.50 1 d P B -1
C8D C 0.3133(3) 0.4117(3) 1.0463(7) 0.073(3) Uiso 0.50 1 d P B -1
H8D1 H 0.3207 0.4029 0.9972 0.088 Uiso 0.50 1 calc PR B -1
H8D2 H 0.2976 0.3955 1.0679 0.088 Uiso 0.50 1 calc PR B -1
C9D C 0.3438(3) 0.4142(3) 1.0989(6) 0.068(3) Uiso 0.50 1 d P B -1
H9D1 H 0.3614 0.4265 1.0736 0.102 Uiso 0.50 1 calc PR B -1
H9D2 H 0.3517 0.3919 1.1111 0.102 Uiso 0.50 1 calc PR B -1
H9D3 H 0.3375 0.4257 1.1452 0.102 Uiso 0.50 1 calc PR B -1
C10D C 0.2850(3) 0.4870(3) 0.8323(7) 0.070(3) Uiso 0.50 1 d P B -1
C11D C 0.3189(5) 0.4862(5) 0.7158(10) 0.104(5) Uiso 0.50 1 d P B -1
H11D H 0.3403 0.4959 0.7004 0.125 Uiso 0.50 1 calc PR B -1
H11E H 0.3226 0.4624 0.7257 0.125 Uiso 0.50 1 calc PR B -1
C12D C 0.2975(6) 0.4889(6) 0.6578(14) 0.122(7) Uiso 0.50 1 d P B -1
H12F H 0.2755 0.4816 0.6739 0.183 Uiso 0.50 1 calc PR B -1
H12G H 0.3051 0.4751 0.6160 0.183 Uiso 0.50 1 calc PR B -1
H12H H 0.2964 0.5121 0.6416 0.183 Uiso 0.50 1 calc PR B -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 0.0259(3) 0.0387(3) 0.0433(3) 0.0067(2) 0.0019(2) 0.00087(19)
O1A 0.0299(13) 0.0531(16) 0.072(2) -0.0085(15) -0.0074(13) -0.0003(11)
O2A 0.0369(14) 0.081(2) 0.0322(13) -0.0094(13) -0.0006(11) 0.0028(13)
O3A 0.0279(11) 0.0443(13) 0.0404(13) 0.0013(11) 0.0055(10) 0.0017(10)
O4A 0.0480(17) 0.0548(19) 0.082(2) 0.0239(17) -0.0092(16) -0.0054(14)
N1A 0.0277(13) 0.0458(16) 0.0377(15) 0.0011(13) -0.0031(11) 0.0004(12)
N2A 0.0284(13) 0.0430(16) 0.0361(15) 0.0009(12) -0.0047(11) -0.0026(12)
N3A 0.091(5) 0.093(5) 0.287(12) 0.101(6) 0.049(6) 0.032(4)
C1A 0.033(2) 0.065(3) 0.087(3) -0.023(3) -0.014(2) -0.0003(19)
C2A 0.045(3) 0.119(5) 0.156(7) -0.079(5) -0.019(4) -0.004(3)
C3A 0.063(4) 0.178(9) 0.215(11) -0.128(9) -0.046(5) 0.016(5)
C4A 0.091(5) 0.140(7) 0.116(6) -0.073(6) -0.024(4) 0.002(5)
C5A 0.067(4) 0.172(8) 0.110(6) -0.080(6) -0.018(4) 0.016(4)
C6A 0.047(2) 0.092(4) 0.070(3) -0.034(3) -0.017(2) 0.001(2)
C7A 0.0353(18) 0.056(2) 0.039(2) -0.0048(17) -0.0026(15) 0.0025(16)
C8A 0.0302(15) 0.0377(17) 0.0333(16) 0.0071(13) 0.0031(13) 0.0033(13)
C9A 0.0376(19) 0.054(2) 0.046(2) -0.0103(18) -0.0003(16) 0.0027(16)
C10A 0.062(3) 0.092(4) 0.078(4) -0.038(3) 0.010(3) -0.013(3)
C11A 0.343(19) 0.093(6) 0.181(11) 0.078(7) 0.147(12) 0.107(9)
C12A 0.31(2) 0.078(7) 0.36(2) -0.003(11) 0.012(19) 0.067(10)
C13A 0.103(6) 0.145(8) 0.227(12) 0.109(9) -0.066(7) -0.046(6)
Mn1B 0.0281(3) 0.0521(3) 0.0296(3) -0.0021(2) 0.00101(19) 0.0005(2)
O1B 0.0414(15) 0.073(2) 0.0434(15) 0.0216(14) -0.0055(12) -0.0040(14)
O2B 0.0341(12) 0.0355(12) 0.0370(13) 0.0030(10) -0.0027(10) -0.0065(9)
O3B 0.0369(13) 0.0422(14) 0.0460(15) -0.0048(11) -0.0011(11) -0.0046(11)
N1B 0.0298(13) 0.0399(15) 0.0343(14) 0.0023(12) 0.0016(11) 0.0006(11)
N2B 0.0394(15) 0.0356(15) 0.0405(16) 0.0034(12) -0.0028(13) -0.0029(12)
N3B 0.0413(19) 0.101(3) 0.049(2) -0.027(2) 0.0023(16) 0.008(2)
C1B 0.0329(18) 0.056(2) 0.046(2) 0.0156(18) 0.0060(15) 0.0014(16)
C2B 0.052(2) 0.072(3) 0.067(3) 0.035(3) -0.004(2) 0.002(2)
C3B 0.056(3) 0.064(3) 0.100(4) 0.045(3) -0.003(3) -0.002(2)
C4B 0.064(3) 0.042(2) 0.097(4) 0.025(2) 0.000(3) -0.007(2)
C5B 0.047(2) 0.040(2) 0.067(3) 0.0086(19) -0.003(2) 0.0004(17)
C6B 0.0343(17) 0.0402(18) 0.0428(19) 0.0074(15) 0.0051(14) 0.0027(14)
C7B 0.0283(15) 0.0354(16) 0.0340(16) -0.0003(13) 0.0033(13) 0.0028(12)
C8B 0.0363(17) 0.0382(18) 0.0412(19) -0.0031(15) -0.0011(15) -0.0019(14)
C9B 0.048(2) 0.0374(19) 0.074(3) 0.0080(19) -0.008(2) -0.0091(17)
C10B 0.145(7) 0.051(3) 0.167(8) -0.012(4) -0.081(6) 0.009(4)
C11B 0.038(2) 0.191(8) 0.087(4) -0.085(5) 0.008(3) -0.008(3)
C12B 0.035(2) 0.191(8) 0.081(4) -0.071(5) 0.006(2) 0.005(3)
C13B 0.041(3) 0.303(13) 0.137(7) -0.162(9) 0.000(3) 0.022(5)
C14B 0.075(5) 0.254(13) 0.174(10) -0.143(10) 0.026(6) -0.015(6)
C15B 0.067(4) 0.152(7) 0.131(7) -0.072(6) 0.018(4) -0.010(4)
C16B 0.049(4) 0.44(2) 0.227(11) -0.274(15) -0.012(5) 0.045(7)
Mn1C 0.0295(3) 0.0340(3) 0.0341(3) 0.0046(2) -0.00241(19) -0.00139(19)
O1C 0.0394(13) 0.0457(14) 0.0394(13) 0.0084(11) 0.0059(11) 0.0049(11)
O2C 0.0306(12) 0.0388(13) 0.0523(15) 0.0147(11) 0.0068(11) 0.0049(10)
O3C 0.0307(12) 0.0412(14) 0.0519(15) 0.0120(11) 0.0010(11) 0.0022(10)
N1C 0.0276(13) 0.0401(15) 0.0389(15) 0.0078(12) 0.0024(11) 0.0022(11)
N2C 0.0273(14) 0.0414(16) 0.0545(19) 0.0125(14) 0.0056(13) 0.0012(12)
N3C 0.0397(16) 0.0524(19) 0.0354(16) 0.0009(14) -0.0007(13) -0.0075(14)
C1C 0.0375(18) 0.0413(19) 0.0390(18) 0.0054(15) 0.0022(15) 0.0026(14)
C2C 0.048(2) 0.054(2) 0.055(2) 0.019(2) 0.0191(19) 0.0093(18)
C3C 0.050(2) 0.068(3) 0.064(3) 0.020(2) 0.022(2) 0.023(2)
C4C 0.045(2) 0.054(2) 0.058(3) 0.021(2) 0.0129(19) 0.0156(18)
C5C 0.0393(18) 0.0421(19) 0.0386(18) 0.0070(15) 0.0049(15) 0.0065(15)
C6C 0.0305(16) 0.0386(17) 0.0388(18) 0.0039(14) 0.0034(13) 0.0037(13)
C7C 0.0286(15) 0.0368(17) 0.0362(17) -0.0003(13) -0.0008(13) -0.0002(13)
C8C 0.0303(17) 0.050(2) 0.063(3) 0.0209(19) 0.0081(17) 0.0029(15)
C9C 0.061(3) 0.091(4) 0.179(8) 0.082(5) 0.070(4) 0.046(3)
C10C 0.165(10) 0.148(9) 0.242(14) 0.023(9) 0.127(10) 0.074(8)
C11C 0.045(2) 0.053(2) 0.041(2) 0.0076(17) -0.0085(16) -0.0129(17)
C12C 0.071(3) 0.063(3) 0.060(3) 0.015(2) -0.025(2) -0.028(2)
C13C 0.094(4) 0.084(4) 0.067(3) -0.019(3) -0.025(3) -0.032(3)
C14C 0.112(5) 0.157(7) 0.050(3) -0.038(4) -0.001(3) -0.045(5)
C15C 0.068(3) 0.114(5) 0.046(3) -0.020(3) 0.005(2) -0.039(3)
C16C 0.163(8) 0.122(6) 0.088(5) -0.029(5) -0.039(5) -0.064(6)
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 1.869(3) . ?
Mn1A N1A 1.936(3) . ?
Mn1A O3A 1.939(3) . ?
Mn1A O2C 1.961(2) 9_567 ?
Mn1A N2C 2.251(3) 9_567 ?
Mn1A O4A 2.254(3) . ?
O1A C1A 1.294(6) . ?
O2A C7A 1.284(5) . ?
O2A Mn1B 1.977(3) . ?
O3A C8A 1.313(4) . ?
O4A C11A 1.133(13) . ?
N1A C7A 1.321(5) . ?
N1A N2A 1.419(4) . ?
N2A C8A 1.303(5) . ?
N2A Mn1B 2.258(3) . ?
N3A C13A 1.215(11) . ?
N3A C11A 1.298(9) . ?
N3A C12A 1.578(18) . ?
C1A C6A 1.416(7) . ?
C1A C2A 1.422(7) . ?
C2A C3A 1.376(12) . ?
C3A C4A 1.374(13) . ?
C4A C5A 1.419(9) . ?
C5A C6A 1.389(8) . ?
C6A C7A 1.466(6) . ?
C8A C9A 1.495(5) . ?
C9A C10A 1.498(6) . ?
Mn1B O1B 1.855(3) . ?
Mn1B O3B 1.930(3) . ?
Mn1B N1B 1.938(3) . ?
Mn1B N3B 2.289(4) . ?
O1B C1B 1.322(5) . ?
O2B C7B 1.280(4) . ?
O2B Mn1C 1.994(2) . ?
O3B C8B 1.299(5) . ?
N1B C7B 1.323(5) . ?
N1B N2B 1.414(4) . ?
N2B C8B 1.291(5) . ?
N2B Mn1C 2.255(3) . ?
N3B C11B 1.232(6) . ?
N3B C15B 1.393(9) . ?
C1B C2B 1.416(6) . ?
C1B C6B 1.419(6) . ?
C2B C3B 1.370(8) . ?
C3B C4B 1.387(8) . ?
C4B C5B 1.377(6) . ?
C5B C6B 1.416(6) . ?
C6B C7B 1.473(5) . ?
C8B C9B 1.490(5) . ?
C9B C10B 1.517(8) . ?
C11B C12B 1.397(7) . ?
C12B C13B 1.228(10) . ?
C13B C14B 1.427(12) . ?
C13B C16B 1.521(8) . ?
C14B C15B 1.377(10) . ?
C16B C16C 1.341(11) 3_554 ?
Mn1C O1C 1.841(3) . ?
Mn1C O3C 1.927(3) . ?
Mn1C N1C 1.943(3) . ?
Mn1C N3C 2.263(3) . ?
O1C C1C 1.339(4) . ?
O2C C7C 1.282(4) . ?
O2C Mn1A 1.961(2) 9_567 ?
O3C C8C 1.310(5) . ?
N1C C7C 1.329(4) . ?
N1C N2C 1.414(4) . ?
N2C C8C 1.293(5) . ?
N2C Mn1A 2.251(3) 9_567 ?
N3C C15C 1.326(6) . ?
N3C C11C 1.327(5) . ?
C1C C2C 1.394(5) . ?
C1C C6C 1.412(5) . ?
C2C C3C 1.388(6) . ?
C3C C4C 1.398(6) . ?
C4C C5C 1.373(5) . ?
C5C C6C 1.407(5) . ?
C6C C7C 1.470(5) . ?
C8C C9C 1.498(6) . ?
C9C C10C 1.586(16) . ?
C11C C12C 1.377(6) . ?
C12C C13C 1.370(8) . ?
C13C C14C 1.353(9) . ?
C13C C16C 1.529(7) . ?
C14C C15C 1.387(8) . ?
C16C C16B 1.341(11) 4_455 ?
O1D C7D 1.049(11) . ?
O2D C7D 1.348(12) . ?
O2D C8D 1.510(14) . ?
O3D C10D 1.220(15) . ?
O4D C10D 1.414(15) . ?
O4D C11D 1.43(2) . ?
C1D C2D 1.384(12) . ?
C1D C6D 1.394(12) . ?
C1D C7D 1.531(12) . ?
C2D C3D 1.391(13) . ?
C2D C10D 1.452(14) . ?
C3D C4D 1.336(17) . ?
C4D C5D 1.330(15) . ?
C5D C6D 1.387(13) . ?
C8D C9D 1.550(16) . ?
C11D C12D 1.35(3) . ?