#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/01/4100155.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_4100155
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042655w
_journal_year                    2005
_chemical_formula_moiety         '[C31 H56 B Mn2 N8 O6]2+ , 2 (ClO4)-, H2O'
_chemical_formula_sum            'C31 H58 B Cl2 Mn2 N8 O15'
_chemical_formula_weight         974.44
_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                101.11(2)
_cell_angle_beta                 108.28(2)
_cell_angle_gamma                103.46(2)
_cell_formula_units_Z            2
_cell_length_a                   11.311(2)
_cell_length_b                   12.638(2)
_cell_length_c                   16.855(3)
_cell_measurement_temperature    100(2)
_cell_volume                     2130.9(6)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.519
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4100155
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.15534(14) 0.52767(13) -0.67849(9) 0.0255(4) Uani 1 d . . .
Mn2 Mn 0.14461(14) 0.32421(13) -0.67197(9) 0.0259(4) Uani 1 d . . .
O1 O 0.0277(6) 0.4013(5) -0.6909(4) 0.0268(16) Uani 1 d . . .
O2 O 0.2535(6) 0.4373(5) -0.6922(4) 0.0252(16) Uani 1 d . . .
N1 N 0.2680(7) 0.2251(7) -0.6634(5) 0.028(2) Uani 1 d . . .
N4 N 0.0619(7) 0.2302(7) -0.8039(5) 0.027(2) Uani 1 d . . .
N7 N 0.0202(7) 0.1851(7) -0.6574(5) 0.026(2) Uani 1 d . . .
N12 N 0.0849(7) 0.5084(7) -0.8135(5) 0.029(2) Uani 1 d . . .
N15 N 0.0421(7) 0.6367(7) -0.6770(5) 0.0234(19) Uani 1 d . . .
N18 N 0.2958(7) 0.6738(6) -0.6727(5) 0.0244(19) Uani 1 d . . .
C2 C 0.2430(10) 0.1541(9) -0.7540(6) 0.034(3) Uani 1 d . . .
H2A H 0.3276 0.1518 -0.7584 0.040 Uiso 1 calc R . .
H2B H 0.1892 0.0754 -0.7638 0.040 Uiso 1 calc R . .
C3 C 0.1731(10) 0.2016(9) -0.8234(6) 0.034(3) Uani 1 d . . .
H3A H 0.2348 0.2707 -0.8244 0.041 Uiso 1 calc R . .
H3B H 0.1392 0.1450 -0.8813 0.041 Uiso 1 calc R . .
C5 C -0.0430(9) 0.1211(9) -0.8156(6) 0.032(3) Uani 1 d . . .
H5A H -0.1159 0.1005 -0.8727 0.039 Uiso 1 calc R . .
H5B H -0.0051 0.0581 -0.8141 0.039 Uiso 1 calc R . .
C6 C -0.0936(9) 0.1401(9) -0.7429(6) 0.031(3) Uani 1 d . . .
H6A H -0.1432 0.1950 -0.7496 0.038 Uiso 1 calc R . .
H6B H -0.1535 0.0676 -0.7452 0.038 Uiso 1 calc R . .
C8 C 0.0879(9) 0.0986(8) -0.6391(6) 0.029(2) Uani 1 d . . .
H8A H 0.0576 0.0349 -0.6928 0.035 Uiso 1 calc R . .
H8B H 0.0660 0.0677 -0.5940 0.035 Uiso 1 calc R . .
C9 C 0.2358(9) 0.1535(9) -0.6076(6) 0.032(3) Uani 1 d . . .
H9A H 0.2696 0.2011 -0.5464 0.038 Uiso 1 calc R . .
H9B H 0.2788 0.0937 -0.6098 0.038 Uiso 1 calc R . .
C10 C -0.0029(10) 0.2890(8) -0.8655(6) 0.030(3) Uani 1 d . . .
H10A H -0.0772 0.3025 -0.8506 0.036 Uiso 1 calc R . .
H10B H -0.0410 0.2350 -0.9248 0.036 Uiso 1 calc R . .
C11 C 0.0752(9) 0.3996(8) -0.8707(6) 0.028(2) Uani 1 d . . .
H11A H 0.1657 0.3972 -0.8596 0.033 Uiso 1 calc R . .
H11B H 0.0382 0.4019 -0.9317 0.033 Uiso 1 calc R . .
C13 C -0.0458(10) 0.5255(9) -0.8314(6) 0.033(3) Uani 1 d . . .
H13A H -0.1074 0.4591 -0.8269 0.040 Uiso 1 calc R . .
H13B H -0.0809 0.5309 -0.8917 0.040 Uiso 1 calc R . .
C14 C -0.0369(9) 0.6317(9) -0.7682(6) 0.028(2) Uani 1 d . . .
H14A H 0.0049 0.6993 -0.7829 0.034 Uiso 1 calc R . .
H14B H -0.1261 0.6324 -0.7726 0.034 Uiso 1 calc R . .
C16 C 0.1389(9) 0.7513(8) -0.6269(6) 0.031(3) Uani 1 d . . .
H16A H 0.1752 0.7557 -0.5643 0.037 Uiso 1 calc R . .
H16B H 0.0945 0.8099 -0.6328 0.037 Uiso 1 calc R . .
C17 C 0.2478(9) 0.7738(8) -0.6599(6) 0.029(2) Uani 1 d . . .
H17A H 0.2163 0.7916 -0.7160 0.035 Uiso 1 calc R . .
H17B H 0.3211 0.8407 -0.6177 0.035 Uiso 1 calc R . .
C19 C 0.3117(9) 0.6433(9) -0.7602(6) 0.032(3) Uani 1 d . . .
H19A H 0.3659 0.7110 -0.7683 0.039 Uiso 1 calc R . .
H19B H 0.3549 0.5838 -0.7626 0.039 Uiso 1 calc R . .
C20 C 0.1776(9) 0.6011(8) -0.8293(6) 0.028(2) Uani 1 d . . .
H20A H 0.1834 0.5720 -0.8864 0.034 Uiso 1 calc R . .
H20B H 0.1417 0.6652 -0.8322 0.034 Uiso 1 calc R . .
C21 C 0.4076(9) 0.2970(9) -0.6220(7) 0.035(3) Uani 1 d . . .
H21A H 0.4278 0.3436 -0.6592 0.052 Uiso 1 calc R . .
H21B H 0.4639 0.2484 -0.6146 0.052 Uiso 1 calc R . .
H21C H 0.4233 0.3466 -0.5648 0.052 Uiso 1 calc R . .
C22 C -0.0248(10) 0.2207(9) -0.5857(6) 0.034(3) Uani 1 d . . .
H22A H 0.0503 0.2501 -0.5300 0.051 Uiso 1 calc R . .
H22B H -0.0895 0.1553 -0.5841 0.051 Uiso 1 calc R . .
H22C H -0.0649 0.2802 -0.5958 0.051 Uiso 1 calc R . .
C23 C -0.0482(9) 0.6042(9) -0.6314(6) 0.033(3) Uani 1 d . . .
H23A H -0.1117 0.5288 -0.6647 0.049 Uiso 1 calc R . .
H23B H -0.0950 0.6599 -0.6265 0.049 Uiso 1 calc R . .
H23C H 0.0026 0.6025 -0.5729 0.049 Uiso 1 calc R . .
C24 C 0.4242(9) 0.6939(9) -0.6020(7) 0.036(3) Uani 1 d . . .
H24A H 0.4535 0.6271 -0.6119 0.055 Uiso 1 calc R . .
H24B H 0.4142 0.7074 -0.5455 0.055 Uiso 1 calc R . .
H24C H 0.4893 0.7604 -0.6020 0.055 Uiso 1 calc R . .
B31 B 0.2420(10) 0.4931(10) -0.5142(7) 0.020(3) Uani 1 d . . .
O31 O 0.2201(6) 0.5727(5) -0.5579(4) 0.0287(17) Uani 1 d . . .
O32 O 0.2190(6) 0.3825(5) -0.5514(4) 0.0253(16) Uani 1 d . . .
C32 C 0.2984(9) 0.5404(8) -0.4099(6) 0.020(2) Uani 1 d . . .
C33 C 0.3041(8) 0.6476(9) -0.3674(6) 0.026(2) Uani 1 d . . .
H33 H 0.2731 0.6939 -0.4019 0.031 Uiso 1 calc R . .
C34 C 0.3521(8) 0.6913(8) -0.2777(6) 0.025(2) Uani 1 d . . .
H34 H 0.3516 0.7646 -0.2510 0.030 Uiso 1 calc R . .
C35 C 0.4025(9) 0.6224(9) -0.2269(6) 0.027(2) Uani 1 d . . .
C36 C 0.4000(9) 0.5160(8) -0.2683(6) 0.022(2) Uani 1 d . . .
H36 H 0.4350 0.4707 -0.2343 0.026 Uiso 1 calc R . .
C37 C 0.3482(9) 0.4746(8) -0.3570(6) 0.026(2) Uani 1 d . . .
H37 H 0.3456 0.4002 -0.3837 0.032 Uiso 1 calc R . .
C38 C 0.4581(9) 0.6696(9) -0.1313(6) 0.026(2) Uani 1 d . . .
N39 N 0.4160(8) 0.7382(7) -0.0826(5) 0.031(2) Uani 1 d . . .
O39 O 0.3184(7) 0.7745(6) -0.1111(4) 0.0389(19) Uani 1 d . . .
C40 C 0.4832(10) 0.7572(9) 0.0137(6) 0.033(3) Uani 1 d . . .
C41 C 0.6084(10) 0.7263(9) 0.0141(6) 0.035(3) Uani 1 d . . .
N42 N 0.5616(8) 0.6488(7) -0.0770(5) 0.029(2) Uani 1 d . . .
O42 O 0.6297(7) 0.5890(6) -0.1003(4) 0.0364(18) Uani 1 d . . .
C43 C 0.3882(11) 0.6723(10) 0.0389(7) 0.043(3) Uani 1 d . . .
H43A H 0.3729 0.5946 0.0053 0.064 Uiso 1 calc R . .
H43B H 0.3046 0.6885 0.0258 0.064 Uiso 1 calc R . .
H43C H 0.4270 0.6803 0.1013 0.064 Uiso 1 calc R . .
C44 C 0.5090(11) 0.8789(9) 0.0644(6) 0.041(3) Uani 1 d . . .
H44A H 0.4255 0.8914 0.0610 0.062 Uiso 1 calc R . .
H44B H 0.5539 0.9312 0.0393 0.062 Uiso 1 calc R . .
H44C H 0.5642 0.8925 0.1255 0.062 Uiso 1 calc R . .
C45 C 0.6554(11) 0.6587(10) 0.0778(6) 0.042(3) Uani 1 d . . .
H45A H 0.5810 0.5948 0.0710 0.063 Uiso 1 calc R . .
H45B H 0.6923 0.7084 0.1378 0.063 Uiso 1 calc R . .
H45C H 0.7227 0.6297 0.0651 0.063 Uiso 1 calc R . .
C46 C 0.7222(10) 0.8245(10) 0.0243(7) 0.043(3) Uani 1 d . . .
H46A H 0.6920 0.8675 -0.0161 0.065 Uiso 1 calc R . .
H46B H 0.7895 0.7958 0.0115 0.065 Uiso 1 calc R . .
H46C H 0.7593 0.8742 0.0844 0.065 Uiso 1 calc R . .
Cl1 Cl 0.0903(3) 0.8517(2) 0.10907(17) 0.0369(7) Uani 1 d . . .
O11 O 0.0723(8) 0.8853(6) 0.1900(4) 0.045(2) Uani 1 d . . .
O12 O 0.2196(8) 0.8494(7) 0.1260(6) 0.060(2) Uani 1 d . . .
O13 O 0.0627(7) 0.9285(6) 0.0598(4) 0.044(2) Uani 1 d . . .
O14 O 0.0011(7) 0.7385(6) 0.0618(4) 0.044(2) Uani 1 d . . .
Cl2 Cl -0.2570(3) 0.8546(3) 0.33317(18) 0.0489(9) Uani 1 d . . .
O21 O -0.3744(7) 0.7651(7) 0.2787(5) 0.053(2) Uani 1 d . . .
O22 O -0.1520(8) 0.8470(8) 0.3050(8) 0.092(3) Uani 1 d . . .
O23 O -0.2778(13) 0.9577(8) 0.3282(9) 0.117(4) Uani 1 d . . .
O24 O -0.2251(13) 0.8442(13) 0.4184(7) 0.170(7) Uani 1 d . . .
O60 O -0.5261(17) 0.9977(14) 0.2821(11) 0.064(5) Uani 0.50 d P . .
O70 O -0.4396(15) 1.0621(16) 0.4431(11) 0.082(7) Uani 0.50 d P . .
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
Mn1 O2 1.800(6) . ?
Mn1 O1 1.813(6) . ?
Mn1 O31 1.849(6) . ?
Mn1 N15 2.090(8) . ?
Mn1 N18 2.101(7) . ?
Mn1 N12 2.105(8) . ?
Mn1 Mn2 2.571(2) . ?
Mn2 O1 1.804(6) . ?
Mn2 O2 1.818(6) . ?
Mn2 O32 1.855(6) . ?
Mn2 N1 2.072(8) . ?
Mn2 N7 2.089(8) . ?
Mn2 N4 2.096(8) . ?
N1 C21 1.484(12) . ?
N1 C9 1.492(11) . ?
N1 C2 1.517(12) . ?
N4 C10 1.497(12) . ?
N4 C3 1.498(12) . ?
N4 C5 1.528(11) . ?
N7 C22 1.484(11) . ?
N7 C6 1.495(12) . ?
N7 C8 1.500(12) . ?
N12 C11 1.478(12) . ?
N12 C13 1.490(12) . ?
N12 C20 1.505(11) . ?
N15 C16 1.490(12) . ?
N15 C23 1.491(11) . ?
N15 C14 1.497(11) . ?
N18 C24 1.490(11) . ?
N18 C17 1.493(12) . ?
N18 C19 1.527(12) . ?
C2 C3 1.504(14) . ?
C5 C6 1.509(13) . ?
C8 C9 1.523(13) . ?
C10 C11 1.504(13) . ?
C13 C14 1.506(14) . ?
C16 C17 1.495(13) . ?
C19 C20 1.489(13) . ?
B31 O32 1.343(13) . ?
B31 O31 1.380(12) . ?
B31 C32 1.603(14) . ?
C32 C33 1.382(13) . ?
C32 C37 1.411(13) . ?
C33 C34 1.381(12) . ?
C34 C35 1.425(13) . ?
C35 C36 1.380(13) . ?
C35 C38 1.471(13) . ?
C36 C37 1.364(12) . ?
C38 N39 1.347(12) . ?
C38 N42 1.357(12) . ?
N39 O39 1.284(10) . ?
N39 C40 1.504(12) . ?
C40 C44 1.519(14) . ?
C40 C41 1.552(14) . ?
C40 C43 1.553(14) . ?
C41 C46 1.503(14) . ?
C41 N42 1.505(12) . ?
C41 C45 1.541(14) . ?
N42 O42 1.290(10) . ?
Cl1 O12 1.408(8) . ?
Cl1 O13 1.421(7) . ?
Cl1 O11 1.440(7) . ?
Cl1 O14 1.444(8) . ?
Cl2 O23 1.390(10) . ?
Cl2 O24 1.407(10) . ?
Cl2 O21 1.422(8) . ?
Cl2 O22 1.426(9) . ?
