# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


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data_ua101
_database_code_depnum_ccdc_archive 'CCDC 815299'
#TrackingRef 'dl-02.cif'

_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_creation_date             2010-11-16
_audit_update_record             2010-11-16
_chemical_formula_sum            'C52 H63 Mn N2 O12.50'
_chemical_formula_weight         970.980
_refine_ls_R_factor_all          0.146
_cell_length_a                   17.877(1)
_cell_length_b                   23.0874(12)
_cell_length_c                   24.7589(14)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     10218.8(10)
_cell_formula_units_Z            8
_symmetry_int_tables_number      61
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  -P_2ac_2ab

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 0.500-x,-y,0.500+z
3 0.500+x,0.500-y,-z
4 -x,0.500+y,0.500-z
5 -x,-y,-z
6 0.500+x,y,0.500-z
7 0.500-x,0.500+y,z
8 x,0.500-y,0.500+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Mn ? 1.200
N ? 1.200
O ? 1.200
H ? 1.200
C ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Mn1 Mn 0.2493(0) 0.2352(0) 0.1753(0) 1.000 8 c ? d Uani 0.02850(17)
N1 N 0.2478(2) 0.3316(1) 0.1719(1) 1.000 8 c ? d Uani 0.0336(8)
N2 N 0.2475(2) 0.6383(1) 0.1824(1) 1.000 8 c ? d Uani 0.0346(8)
O1 O 0.3322(2) 0.2396(1) 0.2392(1) 1.000 8 c ? d Uani 0.0382(7)
O2 O 0.2654(2) 0.2871(2) 0.2999(1) 1.000 8 c ? d Uani 0.0644(10)
O3 O 0.4627(2) 0.2149(1) 0.2553(1) 1.000 8 c ? d Uani 0.0478(8)
H3 H 0.4213 0.2212 0.2404 1.000 8 c ? calc Uiso 0.07200
O4 O 0.5144(2) 0.2291(2) 0.3342(1) 1.000 8 c ? d Uani 0.0652(10)
O5 O 0.1786(2) 0.2295(1) 0.1048(1) 1.000 8 c ? d Uani 0.0351(7)
O6 O 0.2527(2) 0.2189(2) 0.0340(1) 1.000 8 c ? d Uani 0.0611(9)
O7 O 0.0828(2) 0.2052(2) -0.0728(1) 1.000 8 c ? d Uani 0.0625(10)
O8 O 0.2031(2) 0.2042(2) -0.0569(1) 1.000 8 c ? d Uani 0.0719(11)
H8 H 0.2320 0.2096 -0.0307 1.000 8 c ? calc Uiso 0.10800
O1W O 0.3455(2) 0.2319(1) 0.1204(1) 1.000 8 c ? d Uani 0.0476(8)
H1A H 0.3279 0.2231 0.0874 1.000 8 c ? d Uiso 0.05700
H1B H 0.3961 0.2294 0.1200 1.000 8 c ? d Uiso 0.05700
O2W O 0.1450(2) 0.2338(1) 0.2208(1) 1.000 8 c ? d Uani 0.0419(7)
H2A H 0.1024 0.2310 0.2020 1.000 8 c ? d Uiso 0.05000
H2B H 0.1360 0.2441 0.2548 1.000 8 c ? d Uiso 0.05000
O3W O 0.1129(3) 0.3071(2) 0.3091(2) 1.000 8 c ? d Uani 0.136(2)
H3A H 0.1636 0.3169 0.3105 1.000 8 c ? d Uiso 0.16300
H3B H 0.0925 0.3172 0.3412 1.000 8 c ? d Uiso 0.16300
O4W O 0.4939(2) 0.2164(2) 0.1321(2) 1.000 8 c ? d Uani 0.1341(19)
H4A H 0.5019 0.2160 0.1680 1.000 8 c ? d Uiso 0.16100
H4B H 0.5343 0.2327 0.1153 1.000 8 c ? d Uiso 0.16100
O5W O 0.3575(7) 0.6875(5) 0.3327(5) 0.500 8 c ? d Uiso 0.158(4)
C1 C 0.3105(2) 0.3618(2) 0.1802(2) 1.000 8 c ? d Uani 0.0348(10)
H1 H 0.3561 0.3411 0.1841 1.000 8 c ? calc Uiso 0.04200
C2 C 0.3123(2) 0.4212(2) 0.1836(2) 1.000 8 c ? d Uani 0.0327(10)
H2 H 0.3582 0.4406 0.1903 1.000 8 c ? calc Uiso 0.03900
C3 C 0.2473(2) 0.4528(2) 0.1771(1) 1.000 8 c ? d Uani 0.0295(9)
C4 C 0.1823(3) 0.4216(2) 0.1670(2) 1.000 8 c ? d Uani 0.0475(12)
H4 H 0.1361 0.4412 0.1618 1.000 8 c ? calc Uiso 0.05700
C5 C 0.1855(3) 0.3620(2) 0.1646(2) 1.000 8 c ? d Uani 0.0475(12)
H5 H 0.1406 0.3415 0.1574 1.000 8 c ? calc Uiso 0.05700
C6 C 0.3108(2) 0.6080(2) 0.1768(2) 1.000 8 c ? d Uani 0.0424(11)
H6 H 0.3566 0.6286 0.1738 1.000 8 c ? calc Uiso 0.05100
C7 C 0.3126(2) 0.5484(2) 0.1752(2) 1.000 8 c ? d Uani 0.0404(11)
H7 H 0.3590 0.5289 0.1709 1.000 8 c ? calc Uiso 0.04900
C8 C 0.2471(2) 0.5169(2) 0.1798(1) 1.000 8 c ? d Uani 0.0292(8)
C9 C 0.1813(2) 0.5483(2) 0.1867(2) 1.000 8 c ? d Uani 0.0398(11)
H9A H 0.1348 0.5289 0.1905 1.000 8 c ? calc Uiso 0.04800
C10 C 0.1844(2) 0.6079(2) 0.1878(2) 1.000 8 c ? d Uani 0.0421(11)
H10A H 0.1390 0.6286 0.1927 1.000 8 c ? calc Uiso 0.05000
C11 C 0.4768(3) 0.4639(2) 0.2996(2) 1.000 8 c ? d Uani 0.0481(12)
C12 C 0.5097(3) 0.4583(2) 0.2490(2) 1.000 8 c ? d Uani 0.0533(13)
H12 H 0.5231 0.4209 0.2361 1.000 8 c ? calc Uiso 0.06400
C13 C 0.5229(3) 0.5061(2) 0.2173(2) 1.000 8 c ? d Uani 0.0628(15)
H13 H 0.5457 0.5017 0.1829 1.000 8 c ? calc Uiso 0.07500
C14 C 0.5032(3) 0.5604(2) 0.2354(2) 1.000 8 c ? d Uani 0.0617(15)
H14 H 0.5118 0.5934 0.2134 1.000 8 c ? calc Uiso 0.07400
C15 C 0.4714(3) 0.5666(2) 0.2847(2) 1.000 8 c ? d Uani 0.0681(16)
H15 H 0.4576 0.6040 0.2972 1.000 8 c ? calc Uiso 0.08200
C16 C 0.4591(3) 0.5195(2) 0.3165(2) 1.000 8 c ? d Uani 0.0596(14)
H16 H 0.4378 0.5248 0.3513 1.000 8 c ? calc Uiso 0.07100
C17 C 0.4608(3) 0.4130(2) 0.3361(2) 1.000 8 c ? d Uani 0.0595(14)
H17A H 0.5083 0.4011 0.3534 1.000 8 c ? calc Uiso 0.07100
H17B H 0.4269 0.4263 0.3652 1.000 8 c ? calc Uiso 0.07100
C18 C 0.4271(3) 0.3614(2) 0.3105(2) 1.000 8 c ? d Uani 0.0551(14)
H18A H 0.4640 0.3436 0.2858 1.000 8 c ? calc Uiso 0.06600
H18B H 0.3833 0.3734 0.2888 1.000 8 c ? calc Uiso 0.06600
C19 C 0.4022(3) 0.3160(2) 0.3526(2) 1.000 8 c ? d Uani 0.0478(12)
H19A H 0.4418 0.3121 0.3803 1.000 8 c ? calc Uiso 0.05700
H19B H 0.3564 0.3302 0.3709 1.000 8 c ? calc Uiso 0.05700
C20 C 0.3861(2) 0.2560(2) 0.3280(2) 1.000 8 c ? d Uani 0.0341(10)
C21 C 0.3590(2) 0.2139(2) 0.3724(2) 1.000 8 c ? d Uani 0.0368(10)
H21A H 0.3972 0.2123 0.4013 1.000 8 c ? calc Uiso 0.04400
H21B H 0.3124 0.2295 0.3885 1.000 8 c ? calc Uiso 0.04400
C22 C 0.3440(2) 0.1525(2) 0.3525(2) 1.000 8 c ? d Uani 0.0423(11)
H22A H 0.3083 0.1542 0.3219 1.000 8 c ? calc Uiso 0.05100
H22B H 0.3913 0.1358 0.3388 1.000 8 c ? calc Uiso 0.05100
C23 C 0.3127(3) 0.1132(2) 0.3954(2) 1.000 8 c ? d Uani 0.0481(12)
H23A H 0.2646 0.1294 0.4084 1.000 8 c ? calc Uiso 0.05800
H23B H 0.3477 0.1123 0.4264 1.000 8 c ? calc Uiso 0.05800
C24 C 0.2999(3) 0.0522(2) 0.3758(2) 1.000 8 c ? d Uani 0.0423(11)
C25 C 0.3399(3) 0.0059(2) 0.3972(2) 1.000 8 c ? d Uani 0.0486(12)
H25 H 0.3756 0.0128 0.4249 1.000 8 c ? calc Uiso 0.05800
C26 C 0.3287(3) -0.0502(2) 0.3790(2) 1.000 8 c ? d Uani 0.0571(14)
H26 H 0.3569 -0.0811 0.3941 1.000 8 c ? calc Uiso 0.06900
C27 C 0.2771(3) -0.0615(2) 0.3392(2) 1.000 8 c ? d Uani 0.0540(14)
H27 H 0.2695 -0.0999 0.3266 1.000 8 c ? calc Uiso 0.06500
C28 C 0.2365(3) -0.0158(2) 0.3178(2) 1.000 8 c ? d Uani 0.0537(14)
H28 H 0.2002 -0.0229 0.2905 1.000 8 c ? calc Uiso 0.06400
C29 C 0.2484(3) 0.0401(2) 0.3359(2) 1.000 8 c ? d Uani 0.0481(12)
H29 H 0.2205 0.0709 0.3205 1.000 8 c ? calc Uiso 0.05800
C30 C 0.3223(2) 0.2616(2) 0.2862(2) 1.000 8 c ? d Uani 0.0358(10)
C31 C 0.4598(3) 0.2320(2) 0.3055(2) 1.000 8 c ? d Uani 0.0392(11)
C32 C 0.0857(3) 0.4394(2) 0.0073(2) 1.000 8 c ? d Uani 0.0460(12)
C33 C 0.0752(3) 0.4798(2) 0.0474(2) 1.000 8 c ? d Uani 0.0590(15)
H33 H 0.0469 0.4693 0.0784 1.000 8 c ? calc Uiso 0.07100
C34 C 0.1047(3) 0.5356(2) 0.0441(2) 1.000 8 c ? d Uani 0.0619(15)
H34 H 0.0969 0.5626 0.0725 1.000 8 c ? calc Uiso 0.07400
C35 C 0.1447(3) 0.5509(2) -0.0002(2) 1.000 8 c ? d Uani 0.0604(14)
H35 H 0.1649 0.5888 -0.0028 1.000 8 c ? calc Uiso 0.07300
C36 C 0.1563(3) 0.5120(2) -0.0412(2) 1.000 8 c ? d Uani 0.0571(14)
H36 H 0.1844 0.5229 -0.0721 1.000 8 c ? calc Uiso 0.06900
C37 C 0.1266(3) 0.4564(2) -0.0374(2) 1.000 8 c ? d Uani 0.0499(12)
H37 H 0.1345 0.4297 -0.0660 1.000 8 c ? calc Uiso 0.06000
C38 C 0.0523(3) 0.3793(2) 0.0116(2) 1.000 8 c ? d Uani 0.0560(13)
H38A H 0.0177 0.3734 -0.0191 1.000 8 c ? calc Uiso 0.06700
H38B H 0.0223 0.3772 0.0452 1.000 8 c ? calc Uiso 0.06700
C39 C 0.1093(2) 0.3299(2) 0.0121(2) 1.000 8 c ? d Uani 0.0447(12)
H39A H 0.1329 0.3266 -0.0240 1.000 8 c ? calc Uiso 0.05400
H39B H 0.1490 0.3384 0.0388 1.000 8 c ? calc Uiso 0.05400
C40 C 0.0710(2) 0.2729(2) 0.0265(2) 1.000 8 c ? d Uani 0.0421(11)
H40A H 0.0257 0.2689 0.0037 1.000 8 c ? calc Uiso 0.05100
H40B H 0.0543 0.2751 0.0645 1.000 8 c ? calc Uiso 0.05100
C41 C 0.1189(2) 0.2174(2) 0.0196(2) 1.000 8 c ? d Uani 0.0354(10)
C42 C 0.0721(2) 0.1653(2) 0.0404(2) 1.000 8 c ? d Uani 0.0372(10)
H42A H 0.0588 0.1724 0.0786 1.000 8 c ? calc Uiso 0.04500
H42B H 0.0249 0.1636 0.0195 1.000 8 c ? calc Uiso 0.04500
C43 C 0.1107(2) 0.1063(2) 0.0364(2) 1.000 8 c ? d Uani 0.0409(11)
H43A H 0.1213 0.0975 -0.0019 1.000 8 c ? calc Uiso 0.04900
H43B H 0.1590 0.1079 0.0560 1.000 8 c ? calc Uiso 0.04900
C44 C 0.0626(2) 0.0585(2) 0.0602(2) 1.000 8 c ? d Uani 0.0429(11)
H44A H 0.0536 0.0675 0.0987 1.000 8 c ? calc Uiso 0.05100
H44B H 0.0135 0.0592 0.0417 1.000 8 c ? calc Uiso 0.05100
C45 C 0.0934(3) -0.0026(2) 0.0566(2) 1.000 8 c ? d Uani 0.0411(11)
C46 C 0.1662(3) -0.0144(2) 0.0422(2) 1.000 8 c ? d Uani 0.0475(12)
H46 H 0.1992 0.0166 0.0342 1.000 8 c ? calc Uiso 0.05700
C47 C 0.1919(3) -0.0706(2) 0.0394(2) 1.000 8 c ? d Uani 0.0560(14)
H47 H 0.2424 -0.0777 0.0295 1.000 8 c ? calc Uiso 0.06700
C48 C 0.1456(4) -0.1164(2) 0.0507(2) 1.000 8 c ? d Uani 0.0582(14)
H48 H 0.1635 -0.1551 0.0481 1.000 8 c ? calc Uiso 0.07000
C49 C 0.0739(3) -0.1057(2) 0.0658(2) 1.000 8 c ? d Uani 0.0618(15)
H49 H 0.0417 -0.1372 0.0744 1.000 8 c ? calc Uiso 0.07400
C50 C 0.0468(3) -0.0492(2) 0.0689(2) 1.000 8 c ? d Uani 0.0524(13)
H50 H -0.0036 -0.0424 0.0794 1.000 8 c ? calc Uiso 0.06300
C51 C 0.1890(2) 0.2224(2) 0.0557(2) 1.000 8 c ? d Uani 0.0331(10)
C52 C 0.1339(3) 0.2087(2) -0.0407(2) 1.000 8 c ? d Uani 0.0480(12)


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 0.0279(3) 0.0161(3) 0.0415(3) 0.0000(3) -0.0038(3) -0.0011(3)
N1 0.037(2) 0.0185(16) 0.0448(19) -0.0005(18) -0.0082(19) 0.0013(15)
N2 0.033(2) 0.0199(16) 0.051(2) -0.0014(18) 0.0087(19) -0.0002(15)
O1 0.0437(19) 0.0290(15) 0.0419(16) -0.0001(14) -0.0101(14) -0.0032(14)
O2 0.040(2) 0.085(3) 0.068(2) 0.0230(19) -0.0076(17) -0.0182(19)
O3 0.0360(19) 0.055(2) 0.053(2) 0.0064(17) 0.0007(15) -0.0020(16)
O4 0.031(2) 0.110(3) 0.055(2) 0.0047(19) -0.0045(17) 0.0132(19)
O5 0.0366(18) 0.0330(16) 0.0359(16) -0.0021(13) -0.0036(13) -0.0031(13)
O6 0.032(2) 0.103(3) 0.0489(18) -0.0023(19) 0.0028(17) -0.0031(17)
O7 0.058(2) 0.089(3) 0.0405(18) -0.0134(19) -0.0104(18) -0.0008(18)
O8 0.047(2) 0.126(3) 0.0425(19) -0.006(2) 0.0057(17) -0.009(2)
O1W 0.0288(18) 0.060(2) 0.0543(18) -0.0015(15) 0.0024(14) -0.0056(16)
O2W 0.0358(18) 0.0456(18) 0.0442(16) 0.0000(14) 0.0021(14) -0.0090(14)
O3W 0.110(4) 0.178(5) 0.119(4) -0.058(4) 0.050(3) -0.084(3)
O4W 0.043(3) 0.252(6) 0.107(3) 0.000(3) 0.001(2) 0.046(4)
C1 0.032(3) 0.023(2) 0.050(3) 0.0011(19) -0.002(2) 0.003(2)
C2 0.031(3) 0.022(2) 0.045(2) -0.0033(19) -0.001(2) 0.0006(19)
C3 0.035(2) 0.0214(19) 0.032(2) 0.001(2) 0.000(2) 0.0010(17)
C4 0.039(3) 0.022(2) 0.082(3) 0.003(2) -0.012(3) -0.001(2)
C5 0.036(3) 0.021(2) 0.085(3) -0.001(2) -0.015(3) 0.001(2)
C6 0.030(3) 0.024(2) 0.074(3) -0.007(2) 0.007(2) -0.004(2)
C7 0.030(3) 0.025(2) 0.067(3) 0.002(2) 0.003(2) -0.004(2)
C8 0.034(2) 0.0196(18) 0.034(2) -0.001(2) -0.001(2) -0.0011(17)
C9 0.031(3) 0.020(2) 0.068(3) -0.005(2) 0.005(2) 0.002(2)
C10 0.031(3) 0.021(2) 0.075(3) 0.002(2) 0.007(2) -0.002(2)
C11 0.039(3) 0.050(3) 0.055(3) -0.018(2) -0.005(3) 0.005(2)
C12 0.055(4) 0.045(3) 0.060(3) -0.008(3) 0.001(3) -0.003(3)
C13 0.065(4) 0.066(4) 0.058(3) -0.016(3) 0.008(3) 0.004(3)
C14 0.049(4) 0.051(3) 0.086(4) -0.012(3) -0.003(3) 0.019(3)
C15 0.058(4) 0.054(4) 0.092(4) 0.001(3) 0.008(3) 0.000(3)
C16 0.053(4) 0.060(4) 0.066(4) -0.012(3) 0.013(3) -0.004(3)
C17 0.059(4) 0.060(3) 0.059(3) -0.017(3) -0.005(3) 0.006(3)
C18 0.075(4) 0.036(3) 0.054(3) -0.013(3) -0.021(3) 0.003(2)
C19 0.054(3) 0.041(3) 0.049(3) -0.010(2) -0.016(2) 0.004(2)
C20 0.030(2) 0.033(2) 0.039(2) -0.0044(19) -0.005(2) 0.0005(19)
C21 0.034(3) 0.036(2) 0.040(2) 0.000(2) -0.002(2) -0.001(2)
C22 0.040(3) 0.039(3) 0.048(3) -0.002(2) 0.010(2) 0.001(2)
C23 0.054(3) 0.044(3) 0.047(3) -0.015(2) 0.007(2) -0.001(2)
C24 0.047(3) 0.042(3) 0.038(2) -0.011(2) 0.010(2) 0.005(2)
C25 0.042(3) 0.048(3) 0.055(3) -0.008(2) 0.005(2) 0.003(2)
C26 0.058(4) 0.049(3) 0.064(3) 0.004(3) 0.008(3) 0.006(3)
C27 0.064(4) 0.046(3) 0.052(3) -0.006(3) 0.017(3) -0.013(2)
C28 0.060(4) 0.054(3) 0.047(3) -0.011(3) 0.006(2) -0.002(2)
C29 0.057(3) 0.044(3) 0.044(3) -0.005(3) 0.003(3) 0.006(2)
C30 0.036(3) 0.028(2) 0.043(3) -0.007(2) -0.003(2) 0.005(2)
C31 0.035(3) 0.041(3) 0.041(3) -0.010(2) 0.000(2) 0.008(2)
C32 0.041(3) 0.049(3) 0.048(3) 0.016(2) 0.008(2) 0.017(2)
C33 0.068(4) 0.064(4) 0.045(3) 0.019(3) 0.009(3) 0.018(3)
C34 0.072(4) 0.057(4) 0.056(3) 0.011(3) -0.003(3) 0.006(3)
C35 0.050(4) 0.049(3) 0.082(4) 0.007(3) -0.005(3) 0.009(3)
C36 0.041(3) 0.057(3) 0.073(4) 0.014(3) 0.014(3) 0.022(3)
C37 0.051(3) 0.045(3) 0.053(3) 0.015(3) 0.005(3) 0.006(2)
C38 0.044(3) 0.049(3) 0.074(3) 0.011(2) 0.008(3) 0.018(3)
C39 0.034(3) 0.041(3) 0.060(3) 0.006(2) -0.001(2) 0.010(2)
C40 0.034(3) 0.047(3) 0.045(3) 0.003(2) -0.005(2) 0.004(2)
C41 0.034(3) 0.038(3) 0.034(2) 0.000(2) 0.000(2) 0.0013(19)
C42 0.033(3) 0.038(3) 0.041(2) -0.004(2) 0.000(2) 0.003(2)
C43 0.040(3) 0.041(3) 0.042(2) -0.004(2) 0.002(2) -0.002(2)
C44 0.041(3) 0.045(3) 0.043(3) -0.008(2) -0.002(2) 0.002(2)
C45 0.047(3) 0.035(3) 0.041(3) -0.001(2) -0.004(2) 0.002(2)
C46 0.057(4) 0.039(3) 0.046(3) 0.000(3) 0.007(3) 0.005(2)
C47 0.069(4) 0.056(3) 0.043(3) 0.009(3) 0.008(3) -0.004(2)
C48 0.086(5) 0.041(3) 0.047(3) 0.009(3) -0.007(3) -0.006(2)
C49 0.074(4) 0.045(3) 0.067(3) -0.019(3) -0.018(3) 0.002(3)
C50 0.051(3) 0.044(3) 0.062(3) -0.013(3) -0.008(3) 0.007(2)
C51 0.032(3) 0.024(2) 0.043(3) -0.0006(19) 0.001(2) 0.0022(19)
C52 0.048(3) 0.049(3) 0.047(3) -0.004(3) -0.003(3) 0.007(2)

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 O5 . . 2.160(3) no
Mn1 O1 . . 2.169(3) no
Mn1 O2W . . 2.179(3) no
Mn1 O1W . . 2.193(3) no
Mn1 N1 . . 2.228(3) no
Mn1 N2 . 7_545 2.245(3) no
N1 C5 . . 1.328(5) no
N1 C1 . . 1.336(5) no
N2 C10 . . 1.334(5) no
N2 C6 . . 1.337(5) no
N2 Mn1 . 7 2.244(3) no
O1 C30 . . 1.283(5) no
O2 C30 . . 1.223(5) no
O3 C31 . . 1.305(5) no
O3 H3 . . 0.8400 no
O4 C31 . . 1.209(5) no
O5 C51 . . 1.239(4) no
O6 C51 . . 1.263(5) no
O7 C52 . . 1.216(5) no
O8 C52 . . 1.304(5) no
O8 H8 . . 0.8400 no
O1W H1A . . 0.8975 no
O1W H1B . . 0.9074 no
O2W H2A . . 0.8956 no
O2W H2B . . 0.8909 no
O3W H3A . . 0.9357 no
O3W H3B . . 0.9040 no
O4W H4A . . 0.8989 no
O4W H4B . . 0.9145 no
C1 C2 . . 1.376(5) no
C1 H1 . . 0.9500 no
C2 C3 . . 1.382(5) no
C2 H2 . . 0.9500 no
C3 C4 . . 1.390(6) no
C3 C8 . . 1.481(5) no
C4 C5 . . 1.379(5) no
C4 H4 . . 0.9500 no
C5 H5 . . 0.9500 no
C6 C7 . . 1.377(5) no
C6 H6 . . 0.9500 no
C7 C8 . . 1.384(5) no
C7 H7 . . 0.9500 no
C8 C9 . . 1.392(5) no
C9 C10 . . 1.377(5) no
C9 H9A . . 0.9500 no
C10 H10A . . 0.9500 no
C11 C16 . . 1.386(6) no
C11 C12 . . 1.389(6) no
C11 C17 . . 1.511(6) no
C12 C13 . . 1.374(6) no
C12 H12 . . 0.9500 no
C13 C14 . . 1.378(6) no
C13 H13 . . 0.9500 no
C14 C15 . . 1.354(7) no
C14 H14 . . 0.9500 no
C15 C16 . . 1.361(6) no
C15 H15 . . 0.9500 no
C16 H16 . . 0.9500 no
C17 C18 . . 1.478(6) no
C17 H17A . . 0.9900 no
C17 H17B . . 0.9900 no
C18 C19 . . 1.541(6) no
C18 H18A . . 0.9900 no
C18 H18B . . 0.9900 no
C19 C20 . . 1.541(5) no
C19 H19A . . 0.9900 no
C19 H19B . . 0.9900 no
C20 C31 . . 1.533(6) no
C20 C30 . . 1.545(5) no
C20 C21 . . 1.547(5) no
C21 C22 . . 1.524(5) no
C21 H21A . . 0.9900 no
C21 H21B . . 0.9900 no
C22 C23 . . 1.506(5) no
C22 H22A . . 0.9900 no
C22 H22B . . 0.9900 no
C23 C24 . . 1.508(6) no
C23 H23A . . 0.9900 no
C23 H23B . . 0.9900 no
C24 C29 . . 1.378(6) no
C24 C25 . . 1.391(6) no
C25 C26 . . 1.385(6) no
C25 H25 . . 0.9500 no
C26 C27 . . 1.374(6) no
C26 H26 . . 0.9500 no
C27 C28 . . 1.387(6) no
C27 H27 . . 0.9500 no
C28 C29 . . 1.382(6) no
C28 H28 . . 0.9500 no
C29 H29 . . 0.9500 no
C32 C33 . . 1.376(6) no
C32 C37 . . 1.382(6) no
C32 C38 . . 1.515(6) no
C33 C34 . . 1.394(7) no
C33 H33 . . 0.9500 no
C34 C35 . . 1.357(7) no
C34 H34 . . 0.9500 no
C35 C36 . . 1.370(7) no
C35 H35 . . 0.9500 no
C36 C37 . . 1.391(6) no
C36 H36 . . 0.9500 no
C37 H37 . . 0.9500 no
C38 C39 . . 1.529(6) no
C38 H38A . . 0.9900 no
C38 H38B . . 0.9900 no
C39 C40 . . 1.527(5) no
C39 H39A . . 0.9900 no
C39 H39B . . 0.9900 no
C40 C41 . . 1.550(5) no
C40 H40A . . 0.9900 no
C40 H40B . . 0.9900 no
C41 C52 . . 1.530(6) no
C41 C51 . . 1.544(6) no
C41 C42 . . 1.553(5) no
C42 C43 . . 1.529(5) no
C42 H42A . . 0.9900 no
C42 H42B . . 0.9900 no
C43 C44 . . 1.518(5) no
C43 H43A . . 0.9900 no
C43 H43B . . 0.9900 no
C44 C45 . . 1.517(6) no
C44 H44A . . 0.9900 no
C44 H44B . . 0.9900 no
C45 C46 . . 1.377(6) no
C45 C50 . . 1.393(6) no
C46 C47 . . 1.377(6) no
C46 H46 . . 0.9500 no
C47 C48 . . 1.373(7) no
C47 H47 . . 0.9500 no
C48 C49 . . 1.359(7) no
C48 H48 . . 0.9500 no
C49 C50 . . 1.394(6) no
C49 H49 . . 0.9500 no
C50 H50 . . 0.9500 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 Mn1 O1 . . . 172.72(11) no
O5 Mn1 O2W . . . 85.17(10) no
O1 Mn1 O2W . . . 102.06(11) no
O5 Mn1 O1W . . . 87.43(11) no
O1 Mn1 O1W . . . 85.31(11) no
O2W Mn1 O1W . . . 172.24(11) no
O5 Mn1 N1 . . . 91.30(11) no
O1 Mn1 N1 . . . 89.39(11) no
O2W Mn1 N1 . . . 91.33(11) no
O1W Mn1 N1 . . . 91.18(12) no
O5 Mn1 N2 . . 7_545 91.00(11) no
O1 Mn1 N2 . . 7_545 88.42(11) no
O2W Mn1 N2 . . 7_545 88.10(11) no
O1W Mn1 N2 . . 7_545 89.69(12) no
N1 Mn1 N2 . . 7_545 177.57(12) no
C5 N1 C1 . . . 116.7(3) no
C5 N1 Mn1 . . . 122.9(3) no
C1 N1 Mn1 . . . 120.3(3) no
C10 N2 C6 . . . 116.8(3) no
C10 N2 Mn1 . . 7 123.6(3) no
C6 N2 Mn1 . . 7 119.4(3) no
C30 O1 Mn1 . . . 125.8(3) no
C31 O3 H3 . . . 109.50 no
C51 O5 Mn1 . . . 135.5(3) no
C52 O8 H8 . . . 109.50 no
Mn1 O1W H1A . . . 107.30 no
Mn1 O1W H1B . . . 142.30 no
H1A O1W H1B . . . 108.90 no
Mn1 O2W H2A . . . 117.50 no
Mn1 O2W H2B . . . 129.90 no
H2A O2W H2B . . . 110.80 no
H3A O3W H3B . . . 107.20 no
H4A O4W H4B . . . 109.20 no
N1 C1 C2 . . . 123.3(4) no
N1 C1 H1 . . . 118.40 no
C2 C1 H1 . . . 118.40 no
C1 C2 C3 . . . 120.0(4) no
C1 C2 H2 . . . 120.00 no
C3 C2 H2 . . . 120.00 no
C2 C3 C4 . . . 116.8(3) no
C2 C3 C8 . . . 121.6(4) no
C4 C3 C8 . . . 121.6(4) no
C5 C4 C3 . . . 119.4(4) no
C5 C4 H4 . . . 120.30 no
C3 C4 H4 . . . 120.30 no
N1 C5 C4 . . . 123.8(4) no
N1 C5 H5 . . . 118.10 no
C4 C5 H5 . . . 118.10 no
N2 C6 C7 . . . 123.0(4) no
N2 C6 H6 . . . 118.50 no
C7 C6 H6 . . . 118.50 no
C6 C7 C8 . . . 120.2(4) no
C6 C7 H7 . . . 119.90 no
C8 C7 H7 . . . 119.90 no
C7 C8 C9 . . . 116.8(3) no
C7 C8 C3 . . . 121.4(4) no
C9 C8 C3 . . . 121.9(4) no
C10 C9 C8 . . . 119.3(4) no
C10 C9 H9A . . . 120.40 no
C8 C9 H9A . . . 120.40 no
N2 C10 C9 . . . 123.8(4) no
N2 C10 H10A . . . 118.10 no
C9 C10 H10A . . . 118.10 no
C16 C11 C12 . . . 117.1(4) no
C16 C11 C17 . . . 119.7(5) no
C12 C11 C17 . . . 123.2(5) no
C13 C12 C11 . . . 120.8(5) no
C13 C12 H12 . . . 119.60 no
C11 C12 H12 . . . 119.60 no
C12 C13 C14 . . . 120.1(5) no
C12 C13 H13 . . . 119.90 no
C14 C13 H13 . . . 119.90 no
C15 C14 C13 . . . 119.7(5) no
C15 C14 H14 . . . 120.10 no
C13 C14 H14 . . . 120.10 no
C14 C15 C16 . . . 120.3(5) no
C14 C15 H15 . . . 119.80 no
C16 C15 H15 . . . 119.80 no
C15 C16 C11 . . . 121.9(5) no
C15 C16 H16 . . . 119.10 no
C11 C16 H16 . . . 119.10 no
C18 C17 C11 . . . 116.6(4) no
C18 C17 H17A . . . 108.10 no
C11 C17 H17A . . . 108.10 no
C18 C17 H17B . . . 108.10 no
C11 C17 H17B . . . 108.10 no
H17A C17 H17B . . . 107.30 no
C17 C18 C19 . . . 112.1(4) no
C17 C18 H18A . . . 109.20 no
C19 C18 H18A . . . 109.20 no
C17 C18 H18B . . . 109.20 no
C19 C18 H18B . . . 109.20 no
H18A C18 H18B . . . 107.90 no
C20 C19 C18 . . . 113.4(3) no
C20 C19 H19A . . . 108.90 no
C18 C19 H19A . . . 108.90 no
C20 C19 H19B . . . 108.90 no
C18 C19 H19B . . . 108.90 no
H19A C19 H19B . . . 107.70 no
C31 C20 C19 . . . 108.0(3) no
C31 C20 C30 . . . 115.0(3) no
C19 C20 C30 . . . 109.1(3) no
C31 C20 C21 . . . 107.4(3) no
C19 C20 C21 . . . 110.0(3) no
C30 C20 C21 . . . 107.3(3) no
C22 C21 C20 . . . 114.2(3) no
C22 C21 H21A . . . 108.70 no
C20 C21 H21A . . . 108.70 no
C22 C21 H21B . . . 108.70 no
C20 C21 H21B . . . 108.70 no
H21A C21 H21B . . . 107.60 no
C23 C22 C21 . . . 113.4(3) no
C23 C22 H22A . . . 108.90 no
C21 C22 H22A . . . 108.90 no
C23 C22 H22B . . . 108.90 no
C21 C22 H22B . . . 108.90 no
H22A C22 H22B . . . 107.70 no
C22 C23 C24 . . . 113.1(3) no
C22 C23 H23A . . . 109.00 no
C24 C23 H23A . . . 109.00 no
C22 C23 H23B . . . 109.00 no
C24 C23 H23B . . . 109.00 no
H23A C23 H23B . . . 107.80 no
C29 C24 C25 . . . 117.4(4) no
C29 C24 C23 . . . 121.4(4) no
C25 C24 C23 . . . 121.2(4) no
C26 C25 C24 . . . 121.3(5) no
C26 C25 H25 . . . 119.40 no
C24 C25 H25 . . . 119.40 no
C27 C26 C25 . . . 120.6(5) no
C27 C26 H26 . . . 119.70 no
C25 C26 H26 . . . 119.70 no
C26 C27 C28 . . . 118.8(5) no
C26 C27 H27 . . . 120.60 no
C28 C27 H27 . . . 120.60 no
C29 C28 C27 . . . 120.3(5) no
C29 C28 H28 . . . 119.90 no
C27 C28 H28 . . . 119.90 no
C24 C29 C28 . . . 121.7(5) no
C24 C29 H29 . . . 119.10 no
C28 C29 H29 . . . 119.10 no
O2 C30 O1 . . . 123.9(4) no
O2 C30 C20 . . . 118.0(4) no
O1 C30 C20 . . . 118.2(4) no
O4 C31 O3 . . . 120.7(4) no
O4 C31 C20 . . . 120.0(4) no
O3 C31 C20 . . . 119.2(4) no
C33 C32 C37 . . . 117.2(4) no
C33 C32 C38 . . . 121.0(4) no
C37 C32 C38 . . . 121.7(4) no
C32 C33 C34 . . . 122.1(5) no
C32 C33 H33 . . . 118.90 no
C34 C33 H33 . . . 118.90 no
C35 C34 C33 . . . 119.2(5) no
C35 C34 H34 . . . 120.40 no
C33 C34 H34 . . . 120.40 no
C34 C35 C36 . . . 120.5(5) no
C34 C35 H35 . . . 119.70 no
C36 C35 H35 . . . 119.70 no
C35 C36 C37 . . . 119.7(5) no
C35 C36 H36 . . . 120.10 no
C37 C36 H36 . . . 120.10 no
C32 C37 C36 . . . 121.2(5) no
C32 C37 H37 . . . 119.40 no
C36 C37 H37 . . . 119.40 no
C32 C38 C39 . . . 114.9(4) no
C32 C38 H38A . . . 108.60 no
C39 C38 H38A . . . 108.60 no
C32 C38 H38B . . . 108.60 no
C39 C38 H38B . . . 108.60 no
H38A C38 H38B . . . 107.50 no
C40 C39 C38 . . . 110.3(4) no
C40 C39 H39A . . . 109.60 no
C38 C39 H39A . . . 109.60 no
C40 C39 H39B . . . 109.60 no
C38 C39 H39B . . . 109.60 no
H39A C39 H39B . . . 108.10 no
C39 C40 C41 . . . 116.1(4) no
C39 C40 H40A . . . 108.30 no
C41 C40 H40A . . . 108.30 no
C39 C40 H40B . . . 108.30 no
C41 C40 H40B . . . 108.30 no
H40A C40 H40B . . . 107.40 no
C52 C41 C51 . . . 115.6(4) no
C52 C41 C40 . . . 108.2(3) no
C51 C41 C40 . . . 108.9(3) no
C52 C41 C42 . . . 108.4(3) no
C51 C41 C42 . . . 107.7(3) no
C40 C41 C42 . . . 107.8(3) no
C43 C42 C41 . . . 115.2(3) no
C43 C42 H42A . . . 108.50 no
C41 C42 H42A . . . 108.50 no
C43 C42 H42B . . . 108.50 no
C41 C42 H42B . . . 108.50 no
H42A C42 H42B . . . 107.50 no
C44 C43 C42 . . . 111.6(4) no
C44 C43 H43A . . . 109.30 no
C42 C43 H43A . . . 109.30 no
C44 C43 H43B . . . 109.30 no
C42 C43 H43B . . . 109.30 no
H43A C43 H43B . . . 108.00 no
C45 C44 C43 . . . 116.7(4) no
C45 C44 H44A . . . 108.10 no
C43 C44 H44A . . . 108.10 no
C45 C44 H44B . . . 108.10 no
C43 C44 H44B . . . 108.10 no
H44A C44 H44B . . . 107.30 no
C46 C45 C50 . . . 118.0(4) no
C46 C45 C44 . . . 122.8(4) no
C50 C45 C44 . . . 119.2(4) no
C47 C46 C45 . . . 121.0(5) no
C47 C46 H46 . . . 119.50 no
C45 C46 H46 . . . 119.50 no
C48 C47 C46 . . . 121.0(5) no
C48 C47 H47 . . . 119.50 no
C46 C47 H47 . . . 119.50 no
C49 C48 C47 . . . 119.0(5) no
C49 C48 H48 . . . 120.50 no
C47 C48 H48 . . . 120.50 no
C48 C49 C50 . . . 120.8(5) no
C48 C49 H49 . . . 119.60 no
C50 C49 H49 . . . 119.60 no
C45 C50 C49 . . . 120.2(5) no
C45 C50 H50 . . . 119.90 no
C49 C50 H50 . . . 119.90 no
O5 C51 O6 . . . 124.2(4) no
O5 C51 C41 . . . 117.1(4) no
O6 C51 C41 . . . 118.7(4) no
O7 C52 O8 . . . 120.4(4) no
O7 C52 C41 . . . 121.0(4) no
O8 C52 C41 . . . 118.6(4) no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1A O6 . . . 0.9000 1.8900 2.724(4) 153.80 no
O1W H1B O4W . . . 0.9100 1.8000 2.693(5) 168.10 no
O2W H2A O4 . . 6_455 0.9000 1.8100 2.705(4) 176.80 no
O2W H2B O3W . . . 0.8900 2.0200 2.823(5) 149.00 no
O3W H3A O2 . . . 0.9400 1.9600 2.775(6) 143.90 no
O3W H3B O7 . . 8 0.9000 2.2000 2.987(5) 145.30 no
O4W H4A O3 . . . 0.9000 2.2700 3.102(5) 152.90 no
O4W H4B O7 . . 3 0.9100 1.9800 2.819(6) 152.40 no
O4W H4B O5W . . 4_645 0.9100 2.5500 2.874(12) 101.50 no
O3 H3 O1 . . . 0.8400 1.6500 2.433(4) 154.60 no
O8 H8 O6 . . . 0.8400 1.6600 2.442(4) 154.70 no


data_ua037m
_database_code_depnum_ccdc_archive 'CCDC 815300'
#TrackingRef 'hwx.cif'

_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_creation_date             10-11-25
_audit_update_record             10-11-25
_chemical_formula_sum            'C20 H12 Mn N3 O7'
_chemical_formula_weight         461.270
_refine_ls_R_factor_all          0.079
_cell_length_a                   10.6769(12)
_cell_length_b                   10.7065(12)
_cell_length_c                   16.7104(19)
_cell_angle_alpha                90.000
_cell_angle_beta                 102.049(2)
_cell_angle_gamma                90.000
_cell_volume                     1868.1(4)
_cell_formula_units_Z            4
_symmetry_int_tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  -P_2yn

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '0.500-x, 0.500+y, 0.500-z'
3 '-x, -y, -z'
4 '0.500+x, 0.500-y, 0.500+z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Mn ? 1.200
C ? 1.200
H ? 1.200
N ? 1.200
O ? 1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Mn1 Mn 0.8764(0) 0.9445(0) 0.5462(0) 1.000 4 e ? d Uani 0.02039(18)
C1 C 0.6827(4) 0.9306(4) 0.3732(2) 1.000 4 e ? d Uani 0.0309(10)
H1 H 0.7346 0.8644 0.3643 1.000 4 e ? calc Uiso 0.03700
C2 C 0.5837(4) 0.9673(4) 0.3090(2) 1.000 4 e ? d Uani 0.0335(10)
H2 H 0.5689 0.9251 0.2593 1.000 4 e ? calc Uiso 0.04000
C3 C 0.5096(4) 1.0659(4) 0.3206(2) 1.000 4 e ? d Uani 0.0343(10)
H3 H 0.4446 1.0929 0.2781 1.000 4 e ? calc Uiso 0.04100
C4 C 0.5307(4) 1.1275(4) 0.3968(2) 1.000 4 e ? d Uani 0.0279(9)
C5 C 0.6295(3) 1.0809(3) 0.4585(2) 1.000 4 e ? d Uani 0.0216(8)
C6 C 0.4604(4) 1.2349(4) 0.4141(3) 1.000 4 e ? d Uani 0.0393(11)
H6 H 0.3962 1.2674 0.3730 1.000 4 e ? calc Uiso 0.04700
C7 C 0.4848(4) 1.2892(4) 0.4873(3) 1.000 4 e ? d Uani 0.0394(11)
H7 H 0.4392 1.3602 0.4959 1.000 4 e ? calc Uiso 0.04700
C8 C 0.5802(4) 1.2403(4) 0.5533(2) 1.000 4 e ? d Uani 0.0291(9)
C9 C 0.6529(4) 1.1362(4) 0.5395(2) 1.000 4 e ? d Uani 0.0238(9)
C10 C 0.6060(4) 1.2917(4) 0.6327(3) 1.000 4 e ? d Uani 0.0384(11)
H10 H 0.5610 1.3612 0.6448 1.000 4 e ? calc Uiso 0.04600
C11 C 0.6983(4) 1.2377(4) 0.6920(3) 1.000 4 e ? d Uani 0.0369(11)
H11 H 0.7157 1.2693 0.7450 1.000 4 e ? calc Uiso 0.04400
C12 C 0.7658(4) 1.1351(4) 0.6720(2) 1.000 4 e ? d Uani 0.0318(10)
H12 H 0.8286 1.1002 0.7129 1.000 4 e ? calc Uiso 0.03800
C13 C 0.8635(3) 0.6608(3) 0.5787(2) 1.000 4 e ? d Uani 0.0190(8)
C14 C 0.8499(3) 0.5356(3) 0.5352(2) 1.000 4 e ? d Uani 0.0182(8)
C15 C 0.9145(3) 0.4320(3) 0.5732(2) 1.000 4 e ? d Uani 0.0167(8)
H15 H 0.9592 0.4382 0.6271 1.000 4 e ? calc Uiso 0.02000
C16 C 0.9133(3) 0.3196(3) 0.5320(2) 1.000 4 e ? d Uani 0.0162(8)
C17 C 0.9906(3) 0.2126(3) 0.5747(2) 1.000 4 e ? d Uani 0.0184(8)
C18 C 0.7737(3) 0.4121(3) 0.4143(2) 1.000 4 e ? d Uani 0.0185(8)
C19 C 0.7792(3) 0.5252(3) 0.4561(2) 1.000 4 e ? d Uani 0.0199(8)
H19 H 0.7349 0.5941 0.4307 1.000 4 e ? calc Uiso 0.02400
C20 C 0.6924(4) 0.4062(4) 0.3307(2) 1.000 4 e ? d Uani 0.0246(9)
N1 N 0.7069(3) 0.9849(3) 0.4462(2) 1.000 4 e ? d Uani 0.0241(7)
N2 N 0.7459(3) 1.0840(3) 0.5980(2) 1.000 4 e ? d Uani 0.0243(7)
N3 N 0.8431(3) 0.3081(3) 0.4514(2) 1.000 4 e ? d Uani 0.0356(9)
O1 O 0.8215(2) 0.7546(2) 0.5353(2) 1.000 4 e ? d Uani 0.0231(6)
O2 O 0.9157(3) 0.6634(2) 0.6528(2) 1.000 4 e ? d Uani 0.0323(7)
O3 O 1.0480(2) 0.2272(2) 0.6465(2) 1.000 4 e ? d Uiso 0.0277(6)
O4 O 0.9905(2) 0.1097(2) 0.5342(1) 1.000 4 e ? d Uani 0.0213(6)
O5 O 0.6200(3) 0.4891(3) 0.3025(2) 1.000 4 e ? d Uani 0.0464(9)
O6 O 0.7048(3) 0.3016(2) 0.2910(2) 1.000 4 e ? d Uani 0.0304(7)
H6A H 0.6612 0.3059 0.2444 1.000 4 e ? calc Uiso 0.04600
O7 O 0.9730(3) 0.9025(3) 0.6686(2) 1.000 4 e ? d Uani 0.0422(8)
H7A H 0.9698 0.8271 0.6765 1.000 4 e ? calc Uiso 0.06300


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 0.0277(3) 0.0115(3) 0.0192(3) -0.0001(2) -0.0017(2) -0.0009(2)
C1 0.030(2) 0.026(2) 0.033(2) 0.0014(18) -0.0004(18) -0.0071(18)
C2 0.034(3) 0.038(3) 0.023(2) -0.001(2) -0.0065(18) -0.0044(18)
C3 0.024(2) 0.050(3) 0.025(2) 0.000(2) -0.0051(17) 0.007(2)
C4 0.021(2) 0.033(2) 0.028(2) -0.0012(17) 0.0024(17) 0.0018(18)
C5 0.020(2) 0.021(2) 0.0241(19) -0.0035(16) 0.0054(15) 0.0014(16)
C6 0.027(2) 0.046(3) 0.043(3) 0.013(2) 0.001(2) 0.004(2)
C7 0.031(3) 0.041(3) 0.046(3) 0.015(2) 0.008(2) -0.006(2)
C8 0.025(2) 0.030(2) 0.035(2) 0.0014(17) 0.0119(18) -0.0030(18)
C9 0.021(2) 0.025(2) 0.026(2) -0.0047(16) 0.0064(17) -0.0004(16)
C10 0.034(3) 0.040(3) 0.044(3) 0.003(2) 0.014(2) -0.013(2)
C11 0.036(3) 0.046(3) 0.028(2) -0.006(2) 0.007(2) -0.014(2)
C12 0.033(3) 0.037(3) 0.025(2) -0.0052(19) 0.0044(18) -0.0039(19)
C13 0.021(2) 0.014(2) 0.023(2) 0.0008(15) 0.0055(16) -0.0002(15)
C14 0.021(2) 0.0136(19) 0.0195(19) -0.0013(14) 0.0034(15) -0.0007(14)
C15 0.0179(19) 0.0154(19) 0.0155(17) -0.0002(15) 0.0004(14) 0.0015(14)
C16 0.020(2) 0.0137(18) 0.0142(18) -0.0010(14) 0.0017(15) 0.0022(14)
C17 0.020(2) 0.019(2) 0.0138(18) 0.0001(15) -0.0016(15) 0.0025(14)
C18 0.019(2) 0.0148(19) 0.0195(19) -0.0004(15) -0.0007(15) 0.0008(15)
C19 0.022(2) 0.0130(19) 0.0228(19) 0.0026(15) 0.0011(16) 0.0010(15)
C20 0.030(2) 0.020(2) 0.020(2) 0.0001(17) -0.0017(17) 0.0016(16)
N1 0.0274(19) 0.0186(18) 0.0238(17) -0.0006(14) -0.0003(14) -0.0015(13)
N2 0.0243(18) 0.0249(19) 0.0223(17) -0.0033(14) 0.0012(14) 0.0005(13)
N3 0.039(2) 0.033(2) 0.033(2) -0.0035(17) 0.0019(17) 0.0031(16)
O1 0.0274(15) 0.0115(13) 0.0262(14) -0.0007(11) -0.0039(11) -0.0003(11)
O2 0.056(2) 0.0170(15) 0.0195(15) 0.0026(13) -0.0033(13) -0.0013(11)
O4 0.0299(15) 0.0093(13) 0.0236(13) 0.0003(11) 0.0033(11) -0.002(1)
O5 0.066(2) 0.0315(18) 0.0278(16) 0.0197(16) -0.0213(15) -0.0043(13)
O6 0.0403(18) 0.0246(16) 0.0197(14) 0.0008(12) -0.0090(13) -0.0049(12)
O7 0.072(2) 0.0171(15) 0.0259(15) -0.0086(15) -0.0166(14) 0.0042(12)

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 O1 . . 2.114(2) no
Mn1 O7 . . 2.138(3) no
Mn1 O4 . 1_565 2.180(2) no
Mn1 O4 . 3_766 2.226(3) no
Mn1 N1 . . 2.234(3) no
Mn1 N2 . . 2.330(3) no
C1 N1 . . 1.327(5) no
C1 C2 . . 1.396(5) no
C2 C3 . . 1.357(6) no
C3 C4 . . 1.409(5) no
C4 C5 . . 1.403(5) no
C4 C6 . . 1.436(6) no
C5 N1 . . 1.362(5) no
C5 C9 . . 1.450(5) no
C6 C7 . . 1.331(6) no
C7 C8 . . 1.434(6) no
C8 C9 . . 1.405(5) no
C8 C10 . . 1.410(6) no
C9 N2 . . 1.360(5) no
C10 C11 . . 1.370(6) no
C11 C12 . . 1.393(6) no
C12 N2 . . 1.327(5) no
C13 O2 . . 1.247(4) no
C13 O1 . . 1.265(4) no
C13 C14 . . 1.517(5) no
C14 C19 . . 1.383(5) no
C14 C15 . . 1.387(5) no
C15 C16 . . 1.385(5) no
C16 N3 . . 1.404(5) no
C16 C17 . . 1.502(5) no
C17 O3 . . 1.237(4) no
C17 O4 . . 1.293(4) no
C18 C19 . . 1.393(5) no
C18 N3 . . 1.407(5) no
C18 C20 . . 1.484(5) no
C20 O5 . . 1.206(4) no
C20 O6 . . 1.322(4) no
O4 Mn1 . 1_545 2.180(2) no
O4 Mn1 . 3_766 2.226(3) no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Mn1 O7 . . . 87.1(1) no
O1 Mn1 O4 . . 1_565 157.33(10) no
O7 Mn1 O4 . . 1_565 95.24(10) no
O1 Mn1 O4 . . 3_766 84.1(1) no
O7 Mn1 O4 . . 3_766 106.34(12) no
O4 Mn1 O4 1_565 . 3_766 73.58(10) no
O1 Mn1 N1 . . . 87.42(10) no
O7 Mn1 N1 . . . 155.48(13) no
O4 Mn1 N1 1_565 . . 98.95(10) no
O4 Mn1 N1 3_766 . . 96.83(10) no
O1 Mn1 N2 . . . 118.17(11) no
O7 Mn1 N2 . . . 89.14(12) no
O4 Mn1 N2 1_565 . . 84.45(10) no
O4 Mn1 N2 3_766 . . 153.95(10) no
N1 Mn1 N2 . . . 72.55(11) no
N1 C1 C2 . . . 123.6(4) no
C3 C2 C1 . . . 118.7(4) no
C2 C3 C4 . . . 120.3(4) no
C5 C4 C3 . . . 116.8(4) no
C5 C4 C6 . . . 118.7(4) no
C3 C4 C6 . . . 124.4(4) no
N1 C5 C4 . . . 123.0(3) no
N1 C5 C9 . . . 117.2(3) no
C4 C5 C9 . . . 119.9(3) no
C7 C6 C4 . . . 121.7(4) no
C6 C7 C8 . . . 121.2(4) no
C9 C8 C10 . . . 117.3(4) no
C9 C8 C7 . . . 119.4(4) no
C10 C8 C7 . . . 123.3(4) no
N2 C9 C8 . . . 123.6(3) no
N2 C9 C5 . . . 117.5(3) no
C8 C9 C5 . . . 118.9(3) no
C11 C10 C8 . . . 119.0(4) no
C10 C11 C12 . . . 119.4(4) no
N2 C12 C11 . . . 123.9(4) no
O2 C13 O1 . . . 125.6(3) no
O2 C13 C14 . . . 118.3(3) no
O1 C13 C14 . . . 116.1(3) no
C19 C14 C15 . . . 119.5(3) no
C19 C14 C13 . . . 120.5(3) no
C15 C14 C13 . . . 119.9(3) no
C16 C15 C14 . . . 121.0(3) no
C15 C16 N3 . . . 120.1(3) no
C15 C16 C17 . . . 118.6(3) no
N3 C16 C17 . . . 121.3(3) no
O3 C17 O4 . . . 124.1(3) no
O3 C17 C16 . . . 118.4(3) no
O4 C17 C16 . . . 117.4(3) no
C19 C18 N3 . . . 120.3(3) no
C19 C18 C20 . . . 117.7(3) no
N3 C18 C20 . . . 122.1(3) no
C14 C19 C18 . . . 120.4(3) no
O5 C20 O6 . . . 123.3(3) no
O5 C20 C18 . . . 122.5(3) no
O6 C20 C18 . . . 114.1(3) no
C1 N1 C5 . . . 117.5(3) no
C1 N1 Mn1 . . . 125.1(3) no
C5 N1 Mn1 . . . 117.1(2) no
C12 N2 C9 . . . 116.9(3) no
C12 N2 Mn1 . . . 128.2(3) no
C9 N2 Mn1 . . . 113.5(2) no
C16 N3 C18 . . . 118.6(3) no
C13 O1 Mn1 . . . 131.0(2) no
C17 O4 Mn1 . . 1_545 125.6(2) no
C17 O4 Mn1 . . 3_766 127.4(2) no
Mn1 O4 Mn1 1_545 . 3_766 106.42(10) no