#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014415.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_2014415
loop_
_publ_author_name
'Bortoluzzi, Adailton J.'
'Neves, Ademir'
'Couto, Ricardo A. A.'
'Peralta, Rosely A.'
_publ_section_title
;
A mixed-valence diacetate-bridged Mn^II^--Mn^III^ complex incorporating a
bridging phenolate ligand
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m27
_journal_page_last               m29
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Mn2 (C42 H49 N5 O2) (C2 H3 O2)2] (C24 H20 B)'
_chemical_formula_moiety         'C46 H55 Mn2 N5 O6 + , C24 H20 B -'
_chemical_formula_sum            'C70 H75 B Mn2 N5 O6'
_chemical_formula_weight         1203.04
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.07(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.492(3)
_cell_length_b                   16.804(3)
_cell_length_c                   24.519(5)
_cell_measurement_temperature    293(2)
_cell_volume                     6422(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.244
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2014415
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Mn1 0.27664(4) 0.61150(4) 0.20730(2) 0.05025(19) Uani d . 1 . . Mn
Mn2 0.30020(4) 0.52920(3) 0.08379(2) 0.04344(17) Uani d . 1 . . Mn
N1 0.41081(19) 0.64542(18) 0.27223(12) 0.0486(8) Uani d . 1 . . N
C2 0.4785(2) 0.6233(2) 0.24811(17) 0.0590(11) Uani d . 1 . . C
H2A 0.4740 0.5669 0.2391 0.071 Uiso calc R 1 . . H
H2B 0.5341 0.6325 0.2769 0.071 Uiso calc R 1 . . H
C3 0.3163(2) 0.6943(2) 0.04364(15) 0.0478(10) Uani d . 1 . . C
H3A 0.3179 0.7315 0.0138 0.057 Uiso calc R 1 . . H
H3B 0.2661 0.7064 0.0545 0.057 Uiso calc R 1 . . H
N4 0.30862(18) 0.61064(17) 0.01991(12) 0.0430(8) Uani d . 1 . . N
O1 0.34056(15) 0.60673(14) 0.14322(9) 0.0445(6) Uani d . 1 . . O
C11 0.4731(2) 0.6697(2) 0.19422(17) 0.0492(10) Uani d . 1 . . C
C12 0.4024(2) 0.6607(2) 0.14401(16) 0.0442(9) Uani d . 1 . . C
C13 0.3952(2) 0.7049(2) 0.09510(16) 0.0452(10) Uani d . 1 . . C
C14 0.4607(3) 0.7569(2) 0.09551(18) 0.0555(11) Uani d . 1 . . C
H14 0.4553 0.7870 0.0627 0.067 Uiso calc R 1 . . H
C15 0.5333(3) 0.7654(3) 0.1428(2) 0.0642(12) Uani d . 1 . . C
C16 0.5371(3) 0.7226(3) 0.19229(19) 0.0647(12) Uani d . 1 . . C
H16 0.5843 0.7297 0.2254 0.078 Uiso calc R 1 . . H
C17 0.6070(3) 0.8189(3) 0.1413(2) 0.1016(18) Uani d . 1 . . C
H17A 0.6520 0.8167 0.1780 0.152 Uiso calc R 1 . . H
H17B 0.5869 0.8727 0.1336 0.152 Uiso calc R 1 . . H
H17C 0.6288 0.8011 0.1116 0.152 Uiso calc R 1 . . H
C20 0.4121(3) 0.7313(2) 0.28530(17) 0.0638(12) Uani d . 1 . . C
H20A 0.4704 0.7507 0.2945 0.077 Uiso calc R 1 . . H
H20B 0.3950 0.7385 0.3193 0.077 Uiso calc R 1 . . H
C21 0.3543(3) 0.7808(3) 0.23678(19) 0.0604(12) Uani d . 1 . . C
N22 0.2855(2) 0.7453(2) 0.20084(15) 0.0588(9) Uani d . 1 . . N
C23 0.2324(3) 0.7893(3) 0.1579(2) 0.0789(14) Uani d . 1 . . C
H23 0.1846 0.7644 0.1324 0.095 Uiso calc R 1 . . H
C24 0.2444(5) 0.8669(4) 0.1499(3) 0.108(2) Uani d . 1 . . C
H24 0.2063 0.8945 0.1193 0.130 Uiso calc R 1 . . H
C25 0.3128(5) 0.9041(4) 0.1871(3) 0.122(2) Uani d . 1 . . C
H25 0.3213 0.9582 0.1830 0.146 Uiso calc R 1 . . H
C26 0.3703(4) 0.8612(3) 0.2314(2) 0.0954(17) Uani d . 1 . . C
H26 0.4184 0.8857 0.2569 0.114 Uiso calc R 1 . . H
C30 0.4161(3) 0.5980(2) 0.32449(16) 0.0617(12) Uani d . 1 . . C
H30A 0.4642 0.6164 0.3568 0.074 Uiso calc R 1 . . H
H30B 0.4259 0.5425 0.3177 0.074 Uiso calc R 1 . . H
C31 0.3348(3) 0.6055(2) 0.33916(17) 0.0530(10) Uani d . 1 . . C
N32 0.2630(2) 0.61887(19) 0.29499(13) 0.0550(9) Uani d . 1 . . N
C33 0.1891(3) 0.6267(2) 0.30575(19) 0.0668(13) Uani d . 1 . . C
H33 0.1394 0.6370 0.2750 0.080 Uiso calc R 1 . . H
C34 0.1832(3) 0.6202(3) 0.3603(2) 0.0748(14) Uani d . 1 . . C
H34 0.1308 0.6266 0.3665 0.090 Uiso calc R 1 . . H
C35 0.2551(4) 0.6044(3) 0.4046(2) 0.0787(15) Uani d . 1 . . C
H35 0.2523 0.5981 0.4416 0.094 Uiso calc R 1 . . H
C36 0.3330(3) 0.5975(3) 0.39530(18) 0.0706(13) Uani d . 1 . . C
H36 0.3831 0.5876 0.4258 0.085 Uiso calc R 1 . . H
C40 0.3845(2) 0.5914(2) 0.00161(15) 0.0498(10) Uani d . 1 . . C
H40A 0.3687 0.5506 -0.0280 0.060 Uiso calc R 1 . . H
H40B 0.4012 0.6386 -0.0150 0.060 Uiso calc R 1 . . H
C41 0.4593(3) 0.5630(2) 0.05101(16) 0.0477(10) Uani d . 1 . . C
N42 0.4397(2) 0.51509(19) 0.08852(14) 0.0519(8) Uani d . 1 . . N
C43 0.5046(3) 0.4856(3) 0.13242(19) 0.0666(12) Uani d . 1 . . C
H43 0.4917 0.4517 0.1585 0.080 Uiso calc R 1 . . H
C44 0.5889(3) 0.5030(3) 0.1407(2) 0.0782(14) Uani d . 1 . . C
H44 0.6322 0.4812 0.1716 0.094 Uiso calc R 1 . . H
C45 0.6082(3) 0.5524(3) 0.1033(2) 0.0733(14) Uani d . 1 . . C
H45 0.6649 0.5660 0.1087 0.088 Uiso calc R 1 . . H
C46 0.5431(3) 0.5825(3) 0.05712(19) 0.0652(12) Uani d . 1 . . C
H46 0.5555 0.6155 0.0304 0.078 Uiso calc R 1 . . H
O50 0.26581(17) 0.45307(14) 0.02796(10) 0.0596(8) Uani d . 1 . . O
C50 0.2279(2) 0.6053(2) -0.03157(15) 0.0499(10) Uani d . 1 . . C
H50A 0.1794 0.6189 -0.0193 0.060 Uiso calc R 1 . . H
H50B 0.2310 0.6447 -0.0597 0.060 Uiso calc R 1 . . H
C51 0.2117(2) 0.5256(2) -0.06032(16) 0.0447(9) Uani d . 1 . . C
C52 0.2265(2) 0.4547(2) -0.02938(15) 0.0445(10) Uani d . 1 . . C
C53 0.2032(2) 0.3805(2) -0.05751(17) 0.0493(10) Uani d . 1 . . C
C54 0.1673(2) 0.3819(2) -0.11706(17) 0.0540(11) Uani d . 1 . . C
H54 0.1514 0.3337 -0.1362 0.065 Uiso calc R 1 . . H
C55 0.1536(2) 0.4512(3) -0.15000(16) 0.0542(11) Uani d . 1 . . C
C56 0.1754(2) 0.5229(3) -0.12065(16) 0.0537(11) Uani d . 1 . . C
H56 0.1657 0.5703 -0.1415 0.064 Uiso calc R 1 . . H
C531 0.2167(3) 0.3027(2) -0.02298(17) 0.0572(11) Uani d . 1 . . C
C532 0.3132(3) 0.2881(2) 0.00730(19) 0.0761(14) Uani d . 1 . . C
H53A 0.3211 0.2394 0.0288 0.114 Uiso calc R 1 . . H
H53B 0.3371 0.3315 0.0331 0.114 Uiso calc R 1 . . H
H53C 0.3417 0.2845 -0.0211 0.114 Uiso calc R 1 . . H
C533 0.1717(3) 0.3068(3) 0.02343(19) 0.0810(14) Uani d . 1 . . C
H53D 0.1807 0.2578 0.0446 0.121 Uiso calc R 1 . . H
H53E 0.1114 0.3153 0.0050 0.121 Uiso calc R 1 . . H
H53F 0.1953 0.3500 0.0494 0.121 Uiso calc R 1 . . H
C534 0.1814(3) 0.2304(3) -0.06184(19) 0.0895(15) Uani d . 1 . . C
H53G 0.1909 0.1831 -0.0387 0.134 Uiso calc R 1 . . H
H53H 0.2102 0.2258 -0.0900 0.134 Uiso calc R 1 . . H
H53I 0.1210 0.2373 -0.0811 0.134 Uiso calc R 1 . . H
C551 0.1147(3) 0.4477(3) -0.21623(19) 0.0791(15) Uani d D 1 . . C
C552 0.1726(7) 0.3937(6) -0.2386(4) 0.123(4) Uani d PDU 0.70 . . C
H55A 0.2282 0.4183 -0.2271 0.184 Uiso d PR 0.70 . . H
H55B 0.1488 0.3934 -0.2800 0.184 Uiso d PR 0.70 . . H
H55C 0.1780 0.3400 -0.2245 0.184 Uiso d PR 0.70 . . H
C52' 0.0803(17) 0.3659(12) -0.2373(11) 0.151(11) Uani d PDU 0.30 . . C
H52A 0.1265 0.3324 -0.2390 0.226 Uiso calc PR 0.30 . . H
H52B 0.0384 0.3701 -0.2751 0.226 Uiso calc PR 0.30 . . H
H52C 0.0541 0.3432 -0.2112 0.226 Uiso calc PR 0.30 . . H
C553 0.1150(7) 0.5291(5) -0.2453(3) 0.106(3) Uani d PDU 0.70 . . C
H55D 0.1693 0.5562 -0.2336 0.159 Uiso d PR 0.70 . . H
H55E 0.0741 0.5599 -0.2341 0.159 Uiso d PR 0.70 . . H
H55F 0.0952 0.5226 -0.2865 0.159 Uiso d PR 0.70 . . H
C53' 0.1783(11) 0.4601(18) -0.2457(8) 0.156(13) Uani d PDU 0.30 . . C
H53J 0.2275 0.4870 -0.2202 0.234 Uiso calc PR 0.30 . . H
H53K 0.1535 0.4919 -0.2796 0.234 Uiso calc PR 0.30 . . H
H53L 0.1955 0.4096 -0.2566 0.234 Uiso calc PR 0.30 . . H
C554 0.0284(6) 0.4089(10) -0.2334(4) 0.172(7) Uani d PDU 0.70 . . C
H55G -0.0119 0.4358 -0.2192 0.258 Uiso d PR 0.70 . . H
H55H 0.0361 0.3553 -0.2192 0.258 Uiso d PR 0.70 . . H
H55I 0.0072 0.4082 -0.2749 0.258 Uiso d PR 0.70 . . H
C54' 0.0331(14) 0.4992(15) -0.2303(8) 0.130(9) Uani d PDU 0.30 . . C
H54A 0.0488 0.5544 -0.2259 0.195 Uiso calc PR 0.30 . . H
H54B 0.0022 0.4859 -0.2045 0.195 Uiso calc PR 0.30 . . H
H54C -0.0027 0.4894 -0.2693 0.195 Uiso calc PR 0.30 . . H
O61 0.15018(18) 0.6007(2) 0.15520(14) 0.0888(11) Uani d . 1 . . O
O62 0.17113(17) 0.55955(18) 0.07484(12) 0.0728(9) Uani d . 1 . . O
C63 0.1258(3) 0.5770(3) 0.1042(2) 0.0711(14) Uani d . 1 . . C
C64 0.0301(3) 0.5663(5) 0.0764(2) 0.166(3) Uani d . 1 . . C
H64A 0.0015 0.5817 0.1031 0.249 Uiso calc R 1 . . H
H64B 0.0178 0.5115 0.0659 0.249 Uiso calc R 1 . . H
H64C 0.0102 0.5989 0.0424 0.249 Uiso calc R 1 . . H
O71 0.3040(2) 0.48752(18) 0.22284(12) 0.0734(9) Uani d . 1 . . O
O72 0.31458(18) 0.44148(15) 0.14036(11) 0.0631(8) Uani d . 1 . . O
C73 0.3159(3) 0.4345(3) 0.19154(19) 0.0527(11) Uani d . 1 . . C
C74 0.3335(3) 0.3508(3) 0.21483(19) 0.0885(16) Uani d . 1 . . C
H74A 0.3413 0.3165 0.1856 0.133 Uiso calc PR 0.50 . . H
H74B 0.2859 0.3322 0.2257 0.133 Uiso calc PR 0.50 . . H
H74C 0.3846 0.3504 0.2480 0.133 Uiso calc PR 0.50 . . H
H74D 0.3332 0.3496 0.2539 0.133 Uiso calc PR 0.50 . . H
H74E 0.3886 0.3339 0.2138 0.133 Uiso calc PR 0.50 . . H
H74F 0.2900 0.3157 0.1916 0.133 Uiso calc PR 0.50 . . H
B1 0.2225(3) 0.9234(3) -0.0696(2) 0.0544(13) Uani d . 1 . . B
C81 0.2997(2) 0.9689(2) -0.01888(16) 0.0475(10) Uani d . 1 . . C
C82 0.3369(3) 0.9339(2) 0.03574(17) 0.0565(11) Uani d . 1 . . C
H82 0.3122 0.8880 0.0445 0.068 Uiso calc R 1 . . H
C83 0.4093(3) 0.9651(3) 0.07730(18) 0.0655(12) Uani d . 1 . . C
H83 0.4317 0.9397 0.1128 0.079 Uiso calc R 1 . . H
C84 0.4476(3) 1.0327(3) 0.0665(2) 0.0663(12) Uani d . 1 . . C
H84 0.4969 1.0527 0.0937 0.080 Uiso calc R 1 . . H
C85 0.4121(3) 1.0700(3) 0.0149(2) 0.0659(12) Uani d . 1 . . C
H85 0.4366 1.1167 0.0074 0.079 Uiso calc R 1 . . H
C86 0.3393(2) 1.0392(2) -0.02690(17) 0.0568(11) Uani d . 1 . . C
H86 0.3163 1.0668 -0.0614 0.068 Uiso calc R 1 . . H
C91 0.2678(3) 0.8541(2) -0.09741(17) 0.0570(11) Uani d . 1 . . C
C92 0.2203(3) 0.8079(3) -0.1443(2) 0.0989(18) Uani d . 1 . . C
H92 0.1619 0.8180 -0.1607 0.119 Uiso calc R 1 . . H
C93 0.2564(4) 0.7473(3) -0.1680(2) 0.109(2) Uani d . 1 . . C
H93 0.2220 0.7179 -0.1991 0.131 Uiso calc R 1 . . H
C94 0.3418(4) 0.7311(3) -0.1453(2) 0.0966(17) Uani d . 1 . . C
H94 0.3661 0.6911 -0.1611 0.116 Uiso calc R 1 . . H
C95 0.3909(3) 0.7740(3) -0.0997(2) 0.0771(14) Uani d . 1 . . C
H95 0.4492 0.7632 -0.0838 0.093 Uiso calc R 1 . . H
C96 0.3543(3) 0.8341(3) -0.07655(18) 0.0633(12) Uani d . 1 . . C
H96 0.3896 0.8626 -0.0453 0.076 Uiso calc R 1 . . H
C101 0.1546(3) 0.8847(3) -0.04075(19) 0.0632(12) Uani d . 1 . . C
C102 0.1237(3) 0.9299(3) -0.0044(2) 0.0864(15) Uani d . 1 . . C
H102 0.1444 0.9816 0.0037 0.104 Uiso calc R 1 . . H
C103 0.0640(3) 0.9038(4) 0.0208(2) 0.1055(19) Uani d . 1 . . C
H103 0.0449 0.9376 0.0441 0.127 Uiso calc R 1 . . H
C104 0.0340(4) 0.8278(5) 0.0105(3) 0.125(3) Uani d . 1 . . C
H104 -0.0053 0.8086 0.0273 0.150 Uiso calc R 1 . . H
C105 0.0625(4) 0.7799(4) -0.0249(3) 0.128(3) Uani d . 1 . . C
H105 0.0421 0.7281 -0.0323 0.154 Uiso calc R 1 . . H
C106 0.1215(3) 0.8082(3) -0.0496(2) 0.0849(16) Uani d . 1 . . C
H106 0.1396 0.7743 -0.0733 0.102 Uiso calc R 1 . . H
C111 0.1738(3) 0.9877(2) -0.12023(17) 0.0544(11) Uani d . 1 . . C
C112 0.2079(3) 1.0117(3) -0.16212(18) 0.0738(14) Uani d . 1 . . C
H112 0.2579 0.9868 -0.1630 0.089 Uiso calc R 1 . . H
C113 0.1733(4) 1.0700(3) -0.2027(2) 0.0851(15) Uani d . 1 . . C
H113 0.2009 1.0845 -0.2288 0.102 Uiso calc R 1 . . H
C114 0.0990(4) 1.1059(3) -0.2046(2) 0.0844(15) Uani d . 1 . . C
H114 0.0741 1.1441 -0.2324 0.101 Uiso calc R 1 . . H
C115 0.0611(3) 1.0847(3) -0.1644(2) 0.0791(14) Uani d . 1 . . C
H115 0.0107 1.1094 -0.1644 0.095 Uiso calc R 1 . . H
C116 0.0980(3) 1.0268(3) -0.12433(18) 0.0624(12) Uani d . 1 . . C
H116 0.0703 1.0129 -0.0982 0.075 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
Mn1 0.0486(4) 0.0591(4) 0.0448(4) -0.0044(3) 0.0177(3) -0.0043(3)
Mn2 0.0476(4) 0.0424(4) 0.0428(3) -0.0020(3) 0.0181(3) 0.0020(3)
N1 0.050(2) 0.048(2) 0.0448(19) -0.0028(17) 0.0115(16) 0.0038(16)
C2 0.046(3) 0.068(3) 0.060(3) -0.001(2) 0.014(2) 0.001(2)
C3 0.062(3) 0.038(2) 0.046(2) -0.001(2) 0.021(2) 0.0056(19)
N4 0.0432(19) 0.045(2) 0.0416(18) 0.0014(17) 0.0151(15) 0.0033(16)
O1 0.0471(15) 0.0444(15) 0.0445(15) -0.0117(14) 0.0183(12) -0.0023(13)
C11 0.043(2) 0.045(3) 0.062(3) -0.005(2) 0.020(2) 0.002(2)
C12 0.042(2) 0.042(2) 0.052(2) 0.000(2) 0.021(2) -0.003(2)
C13 0.051(3) 0.039(2) 0.049(2) -0.003(2) 0.020(2) 0.000(2)
C14 0.067(3) 0.046(3) 0.059(3) -0.006(2) 0.029(2) 0.007(2)
C15 0.063(3) 0.062(3) 0.077(3) -0.017(3) 0.035(3) -0.005(3)
C16 0.050(3) 0.072(3) 0.068(3) -0.016(2) 0.014(2) -0.013(3)
C17 0.084(4) 0.116(4) 0.114(4) -0.060(3) 0.044(3) -0.015(4)
C20 0.065(3) 0.066(3) 0.059(3) -0.014(3) 0.018(2) -0.008(2)
C21 0.074(3) 0.052(3) 0.063(3) 0.004(3) 0.033(3) 0.001(2)
N22 0.070(2) 0.056(2) 0.052(2) 0.015(2) 0.0227(19) 0.008(2)
C23 0.092(4) 0.084(4) 0.068(3) 0.031(3) 0.036(3) 0.010(3)
C24 0.134(6) 0.097(6) 0.101(5) 0.046(5) 0.048(4) 0.037(4)
C25 0.176(8) 0.059(4) 0.156(7) 0.026(5) 0.088(6) 0.038(5)
C26 0.114(5) 0.055(4) 0.120(5) -0.007(3) 0.042(4) 0.013(3)
C30 0.067(3) 0.066(3) 0.046(2) 0.006(2) 0.009(2) 0.008(2)
C31 0.073(3) 0.041(2) 0.046(3) -0.002(2) 0.022(2) 0.005(2)
N32 0.064(2) 0.055(2) 0.050(2) -0.004(2) 0.0239(19) -0.0016(18)
C33 0.073(3) 0.070(3) 0.065(3) -0.008(3) 0.033(3) -0.007(2)
C34 0.096(4) 0.072(3) 0.075(3) 0.000(3) 0.053(3) -0.007(3)
C35 0.124(5) 0.065(3) 0.060(3) -0.011(3) 0.047(3) -0.007(3)
C36 0.093(4) 0.066(3) 0.049(3) 0.000(3) 0.018(3) 0.010(2)
C40 0.051(3) 0.056(3) 0.047(2) -0.004(2) 0.021(2) 0.001(2)
C41 0.053(3) 0.044(2) 0.053(3) 0.001(2) 0.027(2) -0.002(2)
N42 0.049(2) 0.053(2) 0.057(2) 0.0125(18) 0.0211(18) 0.0096(18)
C43 0.067(3) 0.067(3) 0.069(3) 0.016(3) 0.027(3) 0.016(3)
C44 0.057(3) 0.095(4) 0.076(3) 0.025(3) 0.013(3) 0.010(3)
C45 0.048(3) 0.091(4) 0.084(4) 0.008(3) 0.026(3) -0.010(3)
C46 0.059(3) 0.076(3) 0.074(3) -0.004(3) 0.039(3) -0.004(3)
O50 0.090(2) 0.0441(17) 0.0418(16) -0.0079(15) 0.0171(15) -0.0009(13)
C50 0.048(2) 0.050(3) 0.047(2) 0.010(2) 0.009(2) 0.004(2)
C51 0.040(2) 0.050(3) 0.045(2) 0.005(2) 0.0149(19) 0.003(2)
C52 0.046(2) 0.054(3) 0.034(2) -0.006(2) 0.0147(19) -0.003(2)
C53 0.040(2) 0.058(3) 0.054(3) -0.009(2) 0.021(2) -0.006(2)
C54 0.051(3) 0.056(3) 0.053(3) -0.010(2) 0.015(2) -0.012(2)
C55 0.036(2) 0.075(3) 0.045(2) -0.006(2) 0.0052(19) -0.006(2)
C56 0.045(2) 0.069(3) 0.049(3) 0.005(2) 0.017(2) 0.006(2)
C531 0.065(3) 0.046(3) 0.062(3) -0.011(2) 0.022(2) -0.004(2)
C532 0.078(3) 0.056(3) 0.094(4) 0.005(3) 0.028(3) 0.012(3)
C533 0.095(4) 0.074(3) 0.092(3) -0.018(3) 0.055(3) 0.009(3)
C534 0.111(4) 0.065(3) 0.090(4) -0.021(3) 0.028(3) -0.016(3)
C551 0.078(4) 0.099(4) 0.048(3) -0.006(3) 0.005(3) -0.010(3)
C552 0.155(10) 0.152(9) 0.064(6) -0.034(8) 0.040(6) -0.014(7)
C52' 0.13(2) 0.26(3) 0.074(14) -0.08(2) 0.041(18) -0.042(17)
C553 0.113(8) 0.145(9) 0.045(4) -0.024(6) 0.006(5) 0.011(5)
C53' 0.096(17) 0.34(4) 0.028(9) -0.09(2) 0.016(10) 0.02(2)
C554 0.074(8) 0.36(2) 0.058(6) -0.128(11) -0.006(6) -0.034(10)
C54' 0.126(19) 0.150(19) 0.057(12) 0.025(17) -0.047(13) -0.012(13)
O61 0.0505(19) 0.143(3) 0.070(2) -0.005(2) 0.0144(17) -0.026(2)
O62 0.0433(18) 0.103(2) 0.075(2) -0.0026(17) 0.0233(16) -0.0029(18)
C63 0.039(3) 0.102(4) 0.068(3) -0.002(3) 0.011(3) -0.002(3)
C64 0.047(3) 0.351(11) 0.094(4) -0.022(5) 0.015(3) -0.075(6)
O71 0.116(3) 0.055(2) 0.065(2) -0.0064(18) 0.0508(19) -0.0006(16)
O72 0.100(2) 0.0471(17) 0.0468(17) -0.0075(16) 0.0302(16) 0.0049(14)
C73 0.056(3) 0.044(3) 0.060(3) -0.011(2) 0.020(2) 0.008(2)
C74 0.132(5) 0.066(3) 0.076(3) -0.010(3) 0.047(3) 0.009(3)
B1 0.046(3) 0.052(3) 0.060(3) -0.009(2) 0.009(3) -0.007(3)
C81 0.047(2) 0.043(2) 0.055(3) -0.002(2) 0.020(2) -0.006(2)
C82 0.058(3) 0.053(3) 0.056(3) -0.004(2) 0.016(2) 0.000(2)
C83 0.069(3) 0.067(3) 0.056(3) 0.007(3) 0.014(2) -0.005(3)
C84 0.055(3) 0.073(3) 0.068(3) -0.008(3) 0.016(2) -0.013(3)
C85 0.058(3) 0.067(3) 0.077(3) -0.022(3) 0.029(3) -0.014(3)
C86 0.053(3) 0.061(3) 0.058(3) -0.002(2) 0.020(2) -0.004(2)
C91 0.061(3) 0.051(3) 0.053(3) -0.001(2) 0.010(2) 0.002(2)
C92 0.090(4) 0.089(4) 0.088(4) 0.023(3) -0.011(3) -0.023(3)
C93 0.139(6) 0.078(4) 0.080(4) 0.026(4) -0.004(4) -0.034(3)
C94 0.133(5) 0.074(4) 0.085(4) 0.037(4) 0.038(4) -0.003(3)
C95 0.082(4) 0.086(4) 0.067(3) 0.012(3) 0.029(3) -0.004(3)
C96 0.065(3) 0.067(3) 0.061(3) -0.001(3) 0.024(3) -0.006(2)
C101 0.046(3) 0.068(3) 0.067(3) -0.002(3) 0.006(2) 0.009(3)
C102 0.064(3) 0.112(4) 0.086(4) -0.027(3) 0.029(3) -0.002(3)
C103 0.073(4) 0.148(6) 0.105(4) -0.016(4) 0.042(3) 0.015(4)
C104 0.058(4) 0.153(8) 0.166(7) -0.008(5) 0.037(4) 0.064(6)
C105 0.062(4) 0.087(5) 0.226(8) -0.013(4) 0.035(5) 0.065(5)
C106 0.051(3) 0.059(3) 0.135(5) 0.000(3) 0.017(3) 0.018(3)
C111 0.050(3) 0.054(3) 0.057(3) -0.010(2) 0.013(2) -0.010(2)
C112 0.073(3) 0.095(4) 0.053(3) 0.014(3) 0.020(3) 0.013(3)
C113 0.083(4) 0.102(4) 0.064(3) 0.001(3) 0.016(3) 0.012(3)
C114 0.092(4) 0.072(4) 0.069(3) 0.001(3) -0.001(3) 0.007(3)
C115 0.064(3) 0.065(3) 0.096(4) 0.009(3) 0.010(3) -0.008(3)
C116 0.054(3) 0.059(3) 0.070(3) -0.007(3) 0.015(2) 0.007(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
Mn1 O61 . 2.067(3) y
Mn1 O71 . 2.139(3) y
Mn1 O1 . 2.161(2) y
Mn1 N32 . 2.237(3) y
Mn1 N22 . 2.262(4) y
Mn1 N1 . 2.335(3) y
Mn2 O50 . 1.823(2) y
Mn2 O1 . 1.905(2) y
Mn2 O72 . 1.984(3) y
Mn2 N4 . 2.118(3) y
Mn2 O62 . 2.129(3) y
Mn2 N42 . 2.278(3) y
N1 C2 . 1.472(4) ?
N1 C20 . 1.477(5) ?
N1 C30 . 1.487(4) ?
C2 C11 . 1.511(5) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C13 . 1.499(5) ?
C3 N4 . 1.511(4) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
N4 C40 . 1.497(4) ?
N4 C50 . 1.508(4) ?
O1 C12 . 1.360(4) ?
C11 C16 . 1.394(5) ?
C11 C12 . 1.399(5) ?
C12 C13 . 1.383(5) ?
C13 C14 . 1.386(5) ?
C14 C15 . 1.376(5) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.394(5) ?
C15 C17 . 1.523(5) ?
C16 H16 . 0.9300 ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
C20 C21 . 1.508(5) ?
C20 H20A . 0.9700 ?
C20 H20B . 0.9700 ?
C21 N22 . 1.328(5) ?
C21 C26 . 1.392(6) ?
N22 C23 . 1.348(5) ?
C23 C24 . 1.344(7) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.349(8) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.389(7) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C30 C31 . 1.504(5) ?
C30 H30A . 0.9700 ?
C30 H30B . 0.9700 ?
C31 N32 . 1.336(5) ?
C31 C36 . 1.393(5) ?
N32 C33 . 1.335(5) ?
C33 C34 . 1.377(6) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.347(6) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.380(6) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
C40 C41 . 1.497(5) ?
C40 H40A . 0.9700 ?
C40 H40B . 0.9700 ?
C41 N42 . 1.339(4) ?
C41 C46 . 1.380(5) ?
N42 C43 . 1.340(5) ?
C43 C44 . 1.370(6) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.350(6) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.376(5) ?
C45 H45 . 0.9300 ?
C46 H46 . 0.9300 ?
O50 C52 . 1.342(4) ?
C50 C51 . 1.496(5) ?
C50 H50A . 0.9700 ?
C50 H50B . 0.9700 ?
C51 C52 . 1.391(5) ?
C51 C56 . 1.404(5) ?
C52 C53 . 1.415(5) ?
C53 C54 . 1.385(5) ?
C53 C531 . 1.534(5) ?
C54 C55 . 1.393(5) ?
C54 H54 . 0.9300 ?
C55 C56 . 1.389(5) ?
C55 C551 . 1.540(6) ?
C56 H56 . 0.9300 ?
C531 C534 . 1.536(5) ?
C531 C532 . 1.540(5) ?
C531 C533 . 1.550(5) ?
C532 H53A . 0.9600 ?
C532 H53B . 0.9600 ?
C532 H53C . 0.9600 ?
C533 H53D . 0.9600 ?
C533 H53E . 0.9600 ?
C533 H53F . 0.9600 ?
C534 H53G . 0.9600 ?
C534 H53H . 0.9600 ?
C534 H53I . 0.9600 ?
C551 C53' . 1.470(12) ?
C551 C554 . 1.494(8) ?
C551 C52' . 1.512(14) ?
C551 C54' . 1.542(13) ?
C551 C552 . 1.543(9) ?
C551 C553 . 1.545(8) ?
C552 H55A . 0.9600 ?
C552 H55B . 0.9600 ?
C552 H55C . 0.9600 ?
C52' H52A . 0.9600 ?
C52' H52B . 0.9600 ?
C52' H52C . 0.9600 ?
C553 H55D . 0.9600 ?
C553 H55E . 0.9600 ?
C553 H55F . 0.9600 ?
C53' H53J . 0.9600 ?
C53' H53K . 0.9600 ?
C53' H53L . 0.9600 ?
C554 H55G . 0.9600 ?
C554 H55H . 0.9600 ?
C554 H55I . 0.9600 ?
C54' H54A . 0.9600 ?
C54' H54B . 0.9600 ?
C54' H54C . 0.9600 ?
O61 C63 . 1.248(5) ?
O62 C63 . 1.230(5) ?
C63 C64 . 1.512(6) ?
C64 H64A . 0.9600 ?
C64 H64B . 0.9600 ?
C64 H64C . 0.9600 ?
O71 C73 . 1.232(4) ?
O72 C73 . 1.254(4) ?
C73 C74 . 1.511(5) ?
C74 H74A . 0.9600 ?
C74 H74B . 0.9600 ?
C74 H74C . 0.9600 ?
C74 H74D . 0.9600 ?
C74 H74E . 0.9600 ?
C74 H74F . 0.9600 ?
B1 C101 . 1.641(6) ?
B1 C111 . 1.643(6) ?
B1 C81 . 1.648(6) ?
B1 C91 . 1.649(6) ?
C81 C86 . 1.395(5) ?
C81 C82 . 1.407(5) ?
C82 C83 . 1.394(5) ?
C82 H82 . 0.9300 ?
C83 C84 . 1.367(5) ?
C83 H83 . 0.9300 ?
C84 C85 . 1.360(5) ?
C84 H84 . 0.9300 ?
C85 C86 . 1.398(5) ?
C85 H85 . 0.9300 ?
C86 H86 . 0.9300 ?
C91 C96 . 1.389(5) ?
C91 C92 . 1.397(5) ?
C92 C93 . 1.397(6) ?
C92 H92 . 0.9300 ?
C93 C94 . 1.362(6) ?
C93 H93 . 0.9300 ?
C94 C95 . 1.355(6) ?
C94 H94 . 0.9300 ?
C95 C96 . 1.390(5) ?
C95 H95 . 0.9300 ?
C96 H96 . 0.9300 ?
C101 C106 . 1.386(6) ?
C101 C102 . 1.388(6) ?
C102 C103 . 1.393(6) ?
C102 H102 . 0.9300 ?
C103 C104 . 1.364(8) ?
C103 H103 . 0.9300 ?
C104 C105 . 1.375(9) ?
C104 H104 . 0.9300 ?
C105 C106 . 1.388(7) ?
C105 H105 . 0.9300 ?
C106 H106 . 0.9300 ?
C111 C112 . 1.383(5) ?
C111 C116 . 1.387(5) ?
C112 C113 . 1.380(6) ?
C112 H112 . 0.9300 ?
C113 C114 . 1.354(6) ?
C113 H113 . 0.9300 ?
C114 C115 . 1.374(6) ?
C114 H114 . 0.9300 ?
C115 C116 . 1.376(6) ?
C115 H115 . 0.9300 ?
C116 H116 . 0.9300 ?