#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/03/4100311.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_4100311
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C66 H56 Mn N6 Ni2 O12'
_chemical_formula_weight         1297.53
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.7320(10)
_cell_angle_beta                 90.8110(10)
_cell_angle_gamma                106.5250(10)
_cell_formula_units_Z            2
_cell_length_a                   11.35340(10)
_cell_length_b                   11.9927(2)
_cell_length_c                   23.2928(4)
_cell_measurement_temperature    110(2)
_cell_volume                     2999.75(8)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.437
_cod_database_code               4100311
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.9038(3) -0.0002(3) 0.29368(15) 0.0242(7) Uani 1 1 d . . .
C2 C 0.9240(3) -0.0922(3) 0.32664(15) 0.0247(7) Uani 1 1 d . . .
C3 C 0.8314(3) -0.1963(3) 0.32885(17) 0.0314(8) Uani 1 1 d . . .
H3 H 0.7519 -0.2078 0.3112 0.038 Uiso 1 1 calc R . .
C4 C 0.8545(3) -0.2831(3) 0.35663(18) 0.0350(9) Uani 1 1 d . . .
H4 H 0.7918 -0.3550 0.3569 0.042 Uiso 1 1 calc R . .
C5 C 0.9688(3) -0.2647(3) 0.38385(17) 0.0363(9) Uani 1 1 d . . .
H5 H 0.9850 -0.3244 0.4025 0.044 Uiso 1 1 calc R . .
C6 C 1.0604(3) -0.1590(3) 0.38403(16) 0.0311(8) Uani 1 1 d . . .
H6 H 1.1377 -0.1453 0.4043 0.037 Uiso 1 1 calc R . .
C7 C 1.0390(3) -0.0747(3) 0.35498(15) 0.0283(7) Uani 1 1 d . . .
H7 H 1.1027 -0.0038 0.3541 0.034 Uiso 1 1 calc R . .
C8 C 0.8120(3) 0.2865(3) 0.32702(14) 0.0218(7) Uani 1 1 d . . .
C9 C 0.7794(3) 0.3609(3) 0.37867(14) 0.0231(7) Uani 1 1 d . . .
C10 C 0.6580(3) 0.3568(3) 0.38807(16) 0.0285(8) Uani 1 1 d . . .
H10 H 0.5940 0.3066 0.3614 0.034 Uiso 1 1 calc R . .
C11 C 0.6293(3) 0.4256(3) 0.43617(17) 0.0343(8) Uani 1 1 d . . .
H11 H 0.5458 0.4215 0.4423 0.041 Uiso 1 1 calc R . .
C12 C 0.7211(3) 0.4997(3) 0.47517(16) 0.0333(8) Uani 1 1 d . . .
H12 H 0.7014 0.5477 0.5077 0.040 Uiso 1 1 calc R . .
C13 C 0.8431(3) 0.5034(3) 0.46622(16) 0.0299(8) Uani 1 1 d . . .
H13 H 0.9067 0.5534 0.4932 0.036 Uiso 1 1 calc R . .
C14 C 0.8723(3) 0.4353(3) 0.41873(15) 0.0268(7) Uani 1 1 d . . .
H14 H 0.9559 0.4387 0.4131 0.032 Uiso 1 1 calc R . .
C15 C 0.8029(3) 0.2099(3) 0.15620(16) 0.0277(7) Uani 1 1 d . . .
C16 C 0.8547(4) 0.2685(3) 0.10659(17) 0.0351(8) Uani 1 1 d . . .
C17 C 0.7787(4) 0.3027(4) 0.0698(2) 0.0494(11) Uani 1 1 d . . .
H17 H 0.6951 0.2947 0.0778 0.059 Uiso 1 1 calc R . .
C18 C 0.8280(5) 0.3495(5) 0.0203(2) 0.0632(14) Uani 1 1 d . . .
H18 H 0.7778 0.3755 -0.0044 0.076 Uiso 1 1 calc R . .
C19 C 0.9479(5) 0.3580(4) 0.0075(2) 0.0617(13) Uani 1 1 d . . .
H19 H 0.9781 0.3845 -0.0274 0.074 Uiso 1 1 calc R . .
C20 C 1.0238(5) 0.3281(4) 0.0450(2) 0.0569(12) Uani 1 1 d . . .
H20 H 1.1077 0.3381 0.0371 0.068 Uiso 1 1 calc R . .
C21 C 0.9780(4) 0.2830(4) 0.09473(17) 0.0403(9) Uani 1 1 d . . .
H21 H 1.0308 0.2621 0.1205 0.048 Uiso 1 1 calc R . .
C22 C 1.2441(3) 0.1896(3) 0.17424(15) 0.0262(7) Uani 1 1 d . . .
C23 C 1.2642(3) 0.1133(3) 0.11999(15) 0.0276(7) Uani 1 1 d . . .
C24 C 1.3802(3) 0.1014(3) 0.10868(16) 0.0342(8) Uani 1 1 d . . .
H24 H 1.4482 0.1410 0.1356 0.041 Uiso 1 1 calc R . .
C25 C 1.3964(4) 0.0323(4) 0.05853(17) 0.0443(10) Uani 1 1 d . . .
H25 H 1.4758 0.0238 0.0512 0.053 Uiso 1 1 calc R . .
C26 C 1.2990(4) -0.0250(4) 0.01871(18) 0.0482(11) Uani 1 1 d . . .
H26 H 1.3117 -0.0722 -0.0159 0.058 Uiso 1 1 calc R . .
C27 C 1.1840(4) -0.0141(4) 0.02894(18) 0.0443(10) Uani 1 1 d . . .
H27 H 1.1170 -0.0534 0.0014 0.053 Uiso 1 1 calc R . .
C28 C 1.1656(3) 0.0546(3) 0.07984(16) 0.0326(8) Uani 1 1 d . . .
H28 H 1.0858 0.0616 0.0872 0.039 Uiso 1 1 calc R . .
C29 C 1.2762(3) 0.2808(3) 0.34335(15) 0.0240(7) Uani 1 1 d . . .
C30 C 1.2333(3) 0.2259(3) 0.39468(15) 0.0260(7) Uani 1 1 d . . .
C31 C 1.3077(3) 0.1755(3) 0.42360(16) 0.0311(8) Uani 1 1 d . . .
H31 H 1.3867 0.1767 0.4103 0.037 Uiso 1 1 calc R . .
C32 C 1.2677(4) 0.1233(3) 0.47171(18) 0.0401(9) Uani 1 1 d . . .
H32 H 1.3181 0.0870 0.4905 0.048 Uiso 1 1 calc R . .
C33 C 1.1537(4) 0.1242(4) 0.49255(17) 0.0426(10) Uani 1 1 d . . .
H33 H 1.1266 0.0896 0.5259 0.051 Uiso 1 1 calc R . .
C34 C 1.0802(3) 0.1755(3) 0.46462(16) 0.0362(9) Uani 1 1 d . . .
H34 H 1.0026 0.1766 0.4791 0.043 Uiso 1 1 calc R . .
C35 C 1.1182(3) 0.2258(3) 0.41535(16) 0.0304(8) Uani 1 1 d . . .
H35 H 1.0663 0.2598 0.3959 0.036 Uiso 1 1 calc R . .
C36 C 1.1636(3) 0.4901(3) 0.21453(14) 0.0247(7) Uani 1 1 d . . .
C37 C 1.1484(3) 0.5993(3) 0.19465(15) 0.0282(7) Uani 1 1 d . . .
C38 C 1.2268(3) 0.6558(3) 0.15545(16) 0.0351(8) Uani 1 1 d . . .
H38 H 1.2889 0.6234 0.1397 0.042 Uiso 1 1 calc R . .
C39 C 1.2146(3) 0.7585(4) 0.13946(18) 0.0418(10) Uani 1 1 d . . .
H39 H 1.2661 0.7950 0.1117 0.050 Uiso 1 1 calc R . .
C40 C 1.1272(4) 0.8081(4) 0.1640(2) 0.0453(10) Uani 1 1 d . . .
H40 H 1.1200 0.8798 0.1538 0.054 Uiso 1 1 calc R . .
C41 C 1.0507(4) 0.7537(4) 0.2032(2) 0.0428(10) Uani 1 1 d . . .
H41 H 0.9910 0.7882 0.2201 0.051 Uiso 1 1 calc R . .
C42 C 1.0603(3) 0.6492(3) 0.21808(17) 0.0338(8) Uani 1 1 d . . .
H42 H 1.0060 0.6114 0.2446 0.041 Uiso 1 1 calc R . .
C43 C 0.5191(3) -0.1100(3) 0.26237(15) 0.0282(7) Uani 1 1 d . . .
H43 H 0.5794 -0.1512 0.2577 0.034 Uiso 1 1 calc R . .
C44 C 0.4059(3) -0.1659(3) 0.28125(16) 0.0321(8) Uani 1 1 d . . .
H44 H 0.3889 -0.2439 0.2895 0.039 Uiso 1 1 calc R . .
C45 C 0.3182(3) -0.1066(3) 0.28783(17) 0.0367(9) Uani 1 1 d . . .
H45 H 0.2400 -0.1427 0.3011 0.044 Uiso 1 1 calc R . .
C46 C 0.3458(3) 0.0061(3) 0.27476(17) 0.0326(8) Uani 1 1 d . . .
H46 H 0.2860 0.0481 0.2784 0.039 Uiso 1 1 calc R . .
C47 C 0.4606(3) 0.0573(3) 0.25646(15) 0.0272(7) Uani 1 1 d . . .
H47 H 0.4792 0.1352 0.2479 0.033 Uiso 1 1 calc R . .
C48 C 0.8228(3) -0.0789(3) 0.14412(16) 0.0308(8) Uani 1 1 d . . .
H48 H 0.8964 -0.0382 0.1673 0.037 Uiso 1 1 calc R . .
C49 C 0.8279(3) -0.1628(3) 0.09659(17) 0.0372(9) Uani 1 1 d . . .
H49 H 0.9031 -0.1794 0.0876 0.045 Uiso 1 1 calc R . .
C50 C 0.7210(4) -0.2212(4) 0.06275(18) 0.0472(10) Uani 1 1 d . . .
H50 H 0.7211 -0.2800 0.0304 0.057 Uiso 1 1 calc R . .
C51 C 0.6139(4) -0.1932(4) 0.07651(17) 0.0415(10) Uani 1 1 d . . .
H51 H 0.5397 -0.2310 0.0533 0.050 Uiso 1 1 calc R . .
C52 C 0.6165(3) -0.1094(3) 0.12439(16) 0.0307(8) Uani 1 1 d . . .
H52 H 0.5424 -0.0905 0.1337 0.037 Uiso 1 1 calc R . .
C53 C 1.5436(3) 0.5714(3) 0.21389(17) 0.0319(8) Uani 1 1 d . . .
H53 H 1.4810 0.6098 0.2142 0.038 Uiso 1 1 calc R . .
C54 C 1.6541(3) 0.6210(4) 0.19030(19) 0.0403(9) Uani 1 1 d . . .
H54 H 1.6669 0.6917 0.1744 0.048 Uiso 1 1 calc R . .
C55 C 1.7445(3) 0.5657(4) 0.19038(19) 0.0413(10) Uani 1 1 d . . .
H55 H 1.8200 0.5962 0.1733 0.050 Uiso 1 1 calc R . .
C56 C 1.7245(3) 0.4657(3) 0.21541(18) 0.0354(9) Uani 1 1 d . . .
H56 H 1.7877 0.4286 0.2176 0.042 Uiso 1 1 calc R . .
C57 C 1.6126(3) 0.4199(3) 0.23719(16) 0.0288(8) Uani 1 1 d . . .
H57 H 1.5987 0.3495 0.2534 0.035 Uiso 1 1 calc R . .
C58 C 1.2781(3) 0.5742(3) 0.35525(15) 0.0295(8) Uani 1 1 d . . .
H58 H 1.1987 0.5376 0.3364 0.035 Uiso 1 1 calc R . .
C59 C 1.2904(4) 0.6599(3) 0.40388(17) 0.0378(9) Uani 1 1 d . . .
H59 H 1.2205 0.6809 0.4183 0.045 Uiso 1 1 calc R . .
C60 C 1.4071(4) 0.7151(4) 0.43143(18) 0.0414(9) Uani 1 1 d . . .
H60 H 1.4182 0.7749 0.4645 0.050 Uiso 1 1 calc R . .
C61 C 1.5060(4) 0.6808(4) 0.40937(18) 0.0413(9) Uani 1 1 d . . .
H61 H 1.5866 0.7162 0.4271 0.050 Uiso 1 1 calc R . .
C62 C 1.4851(3) 0.5942(3) 0.36128(16) 0.0338(8) Uani 1 1 d . . .
H62 H 1.5535 0.5706 0.3467 0.041 Uiso 1 1 calc R . .
Mn3 Mn 1.03415(4) 0.24619(4) 0.25394(2) 0.02146(14) Uani 1 1 d . . .
N1 N 0.5474(2) 0.0002(2) 0.25031(12) 0.0242(6) Uani 1 1 d . . .
N2 N 0.7187(2) -0.0530(2) 0.15859(12) 0.0249(6) Uani 1 1 d . . .
N3 N 1.5218(2) 0.4716(2) 0.23629(13) 0.0251(6) Uani 1 1 d . . .
N4 N 1.3745(2) 0.5408(2) 0.33363(12) 0.0242(6) Uani 1 1 d . . .
Ni1 Ni 0.72251(3) 0.08273(4) 0.229166(19) 0.02255(13) Uani 1 1 d . . .
Ni2 Ni 1.35012(3) 0.39762(4) 0.265363(19) 0.02285(13) Uani 1 1 d . . .
O1 O 0.79194(19) -0.0061(2) 0.28131(10) 0.0265(5) Uani 1 1 d . . .
O2 O 0.99631(19) 0.0740(2) 0.27969(11) 0.0277(5) Uani 1 1 d . . .
O3 O 0.72342(19) 0.2191(2) 0.29317(10) 0.0250(5) Uani 1 1 d . . .
O4 O 0.92414(19) 0.2962(2) 0.32102(10) 0.0273(5) Uani 1 1 d . . .
O5 O 0.6884(2) 0.1793(2) 0.16255(11) 0.0312(6) Uani 1 1 d . . .
O6 O 0.87440(19) 0.1837(2) 0.19112(10) 0.0246(5) Uani 1 1 d . . .
O7 O 1.3395(2) 0.2549(2) 0.20410(11) 0.0291(5) Uani 1 1 d . . .
O8 O 1.1349(2) 0.1834(2) 0.18547(10) 0.0306(6) Uani 1 1 d . . .
O9 O 1.38757(19) 0.3039(2) 0.33131(11) 0.0275(5) Uani 1 1 d . . .
O10 O 1.20100(18) 0.31207(19) 0.31183(10) 0.0231(5) Uani 1 1 d . . .
O11 O 1.2712(2) 0.4772(2) 0.21171(10) 0.0290(5) Uani 1 1 d . . .
O12 O 1.07313(19) 0.4235(2) 0.23358(10) 0.0269(5) Uani 1 1 d . . .
N1S N 0.3873(5) 0.5377(5) 0.0396(3) 0.0937(16) Uiso 1 1 d . A 1
C1S C 0.4164(5) 0.4664(5) 0.0614(2) 0.0625(13) Uiso 1 1 d . A 1
C2S C 0.4585(6) 0.3865(6) 0.0857(3) 0.096(2) Uiso 1 1 d . A 1
H2S1 H 0.4309 0.3093 0.0608 0.144 Uiso 1 1 calc R A 1
H2S2 H 0.4262 0.3803 0.1243 0.144 Uiso 1 1 calc R A 1
H2S3 H 0.5487 0.4130 0.0896 0.144 Uiso 1 1 calc R A 1
N3S N 1.4838(7) -0.0289(7) 0.5284(4) 0.0391(19) Uiso 0.40 1 d P . 2
C5S C 1.4146(8) -0.0340(8) 0.5620(4) 0.0301(19) Uiso 0.40 1 d P B 2
C6S C 1.3216(11) -0.0386(10) 0.6025(5) 0.042(3) Uiso 0.40 1 d P B 2
H6S1 H 1.2412 -0.0819 0.5827 0.062 Uiso 0.40 1 calc PR B 2
H6S2 H 1.3214 0.0416 0.6187 0.062 Uiso 0.40 1 calc PR B 2
H6S3 H 1.3379 -0.0789 0.6340 0.062 Uiso 0.40 1 calc PR B 2
N2S N 1.2129(6) -0.1709(6) 0.5161(3) 0.0587(17) Uiso 0.60 1 d P C 3
C3S C 1.2815(6) -0.1132(6) 0.5534(3) 0.0421(16) Uiso 0.60 1 d P C 3
C4S C 1.3665(8) -0.0422(7) 0.6015(4) 0.049(2) Uiso 0.60 1 d P C 3
H4S1 H 1.3834 -0.0935 0.6275 0.073 Uiso 0.60 1 calc PR C 3
H4S2 H 1.3297 0.0149 0.6231 0.073 Uiso 0.60 1 calc PR C 3
H4S3 H 1.4436 0.0000 0.5861 0.073 Uiso 0.60 1 calc PR C 3
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
C1 O2 1.252(4) . ?
C1 O1 1.278(4) . ?
C1 C2 1.502(4) . ?
C2 C3 1.393(5) . ?
C2 C7 1.400(5) . ?
C3 C4 1.389(5) . ?
C4 C5 1.381(5) . ?
C5 C6 1.391(5) . ?
C6 C7 1.372(5) . ?
C8 O4 1.257(4) . ?
C8 O3 1.268(4) . ?
C8 C9 1.501(5) . ?
C9 C10 1.387(4) . ?
C9 C14 1.401(5) . ?
C10 C11 1.387(5) . ?
C11 C12 1.379(5) . ?
C12 C13 1.393(5) . ?
C13 C14 1.375(5) . ?
C15 O5 1.265(4) . ?
C15 O6 1.274(4) . ?
C15 C16 1.485(5) . ?
C15 Ni1 2.467(4) . ?
C16 C17 1.391(5) . ?
C16 C21 1.398(5) . ?
C17 C18 1.411(7) . ?
C18 C19 1.376(7) . ?
C19 C20 1.373(7) . ?
C20 C21 1.397(6) . ?
C22 O8 1.255(4) . ?
C22 O7 1.266(4) . ?
C22 C23 1.504(5) . ?
C23 C28 1.394(5) . ?
C23 C24 1.390(5) . ?
C24 C25 1.373(5) . ?
C25 C26 1.379(6) . ?
C26 C27 1.369(6) . ?
C27 C28 1.392(5) . ?
C29 O9 1.261(4) . ?
C29 O10 1.287(4) . ?
C29 C30 1.474(5) . ?
C29 Ni2 2.473(3) . ?
C30 C31 1.390(5) . ?
C30 C35 1.399(5) . ?
C31 C32 1.385(5) . ?
C32 C33 1.391(6) . ?
C33 C34 1.377(6) . ?
C34 C35 1.394(5) . ?
C36 O12 1.243(4) . ?
C36 O11 1.275(4) . ?
C36 C37 1.507(5) . ?
C37 C42 1.383(5) . ?
C37 C38 1.398(5) . ?
C38 C39 1.383(5) . ?
C39 C40 1.383(6) . ?
C40 C41 1.376(6) . ?
C41 C42 1.383(5) . ?
C43 N1 1.343(4) . ?
C43 C44 1.382(5) . ?
C44 C45 1.376(5) . ?
C45 C46 1.381(5) . ?
C46 C47 1.378(5) . ?
C47 N1 1.348(4) . ?
C48 N2 1.339(4) . ?
C48 C49 1.392(5) . ?
C49 C50 1.381(6) . ?
C50 C51 1.380(6) . ?
C51 C52 1.377(5) . ?
C52 N2 1.343(4) . ?
C53 N3 1.339(4) . ?
C53 C54 1.387(5) . ?
C54 C55 1.371(5) . ?
C55 C56 1.376(5) . ?
C56 C57 1.370(5) . ?
C57 N3 1.347(4) . ?
C58 N4 1.347(4) . ?
C58 C59 1.385(5) . ?
C59 C60 1.397(6) . ?
C60 C61 1.382(6) . ?
C61 C62 1.375(5) . ?
C62 N4 1.340(4) . ?
Mn3 O4 2.135(2) . ?
Mn3 O8 2.144(2) . ?
Mn3 O2 2.165(2) . ?
Mn3 O12 2.172(2) . ?
Mn3 O10 2.187(2) . ?
Mn3 O6 2.193(2) . ?
N1 Ni1 2.057(3) . ?
N2 Ni1 2.121(3) . ?
N3 Ni2 2.069(3) . ?
N4 Ni2 2.108(3) . ?
Ni1 O1 2.019(2) . ?
Ni1 O3 2.036(2) . ?
Ni1 O6 2.099(2) . ?
Ni1 O5 2.164(2) . ?
Ni2 O11 2.023(2) . ?
Ni2 O7 2.029(2) . ?
Ni2 O10 2.119(2) . ?
Ni2 O9 2.141(2) . ?
N1S C1S 1.178(7) . ?
C1S C2S 1.373(8) . ?
N3S C5S 1.113(11) . ?
N3S N3S 1.586(16) 2_856 ?
C5S C6S 1.420(14) . ?
N2S C3S 1.155(9) . ?
C3S C4S 1.457(11) . ?
