#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/07/4100725.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_4100725
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C34 H40 Fe2 N6 O7, 1.5(CH4O), 6(H2O) '
_chemical_formula_sum            'C35.5 H58 Fe2 N6 O14.5'
_chemical_formula_weight         912.57
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.770(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.920(4)
_cell_length_b                   15.912(4)
_cell_length_c                   21.288(5)
_cell_measurement_temperature    123.2
_cell_volume                     5381(2)
_exptl_crystal_density_diffrn    1.126
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C35.50 H58 Fe2 N6 O14.50'
_cod_database_code               4100725
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+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
Fe1 Fe 0.03358(7) 0.44737(7) 0.05973(4) 0.0557(3) Uani 1.00 d . . .
O1 O 0.0338(5) 0.5275(5) 0.0039(3) 0.035(2) Uani 0.50 d P . .
O2 O -0.0764(5) 0.4010(6) 0.0117(3) 0.044(2) Uani 0.50 d P . .
O3 O -0.1054(5) 0.4486(6) -0.0412(4) 0.048(2) Uani 0.50 d P . .
O4 O 0.1370(3) 0.4521(3) 0.1223(2) 0.063(2) Uani 1.00 d . . .
O5 O 0.2552(4) 0.3996(6) 0.1648(3) 0.111(3) Uani 1.00 d . . .
N1 N -0.0093(3) 0.3347(4) 0.1083(2) 0.053(2) Uani 1.00 d . . .
N2 N -0.0411(4) 0.4968(4) 0.1358(2) 0.053(2) Uani 1.00 d . . .
N3 N 0.0989(4) 0.3413(4) 0.0138(2) 0.059(2) Uani 1.00 d . . .
C1 C -0.0949(6) 0.3549(6) 0.1255(4) 0.079(3) Uani 1.00 d . . .
C2 C -0.0964(5) 0.4389(5) 0.1551(3) 0.061(2) Uani 1.00 d . . .
C3 C -0.1571(5) 0.4571(6) 0.1989(3) 0.072(3) Uani 1.00 d . . .
C4 C -0.1571(6) 0.5410(7) 0.2214(3) 0.087(3) Uani 1.00 d . . .
C5 C -0.1017(6) 0.6002(6) 0.2027(3) 0.072(3) Uani 1.00 d . . .
C6 C -0.0430(5) 0.5752(5) 0.1595(3) 0.061(2) Uani 1.00 d . . .
C7 C 0.0206(6) 0.6363(5) 0.1399(3) 0.075(3) Uani 1.00 d . . .
C8 C -0.0104(6) 0.2626(6) 0.0646(4) 0.078(3) Uani 1.00 d . . .
C9 C 0.0595(5) 0.2659(5) 0.0206(3) 0.065(2) Uani 1.00 d . . .
C10 C 0.0790(6) 0.1952(5) -0.0140(4) 0.080(3) Uani 1.00 d . . .
C11 C 0.1378(7) 0.2030(7) -0.0572(4) 0.095(4) Uani 1.00 d . . .
C12 C 0.1800(6) 0.2803(8) -0.0633(3) 0.087(3) Uani 1.00 d . . .
C13 C 0.1600(5) 0.3462(5) -0.0265(3) 0.061(2) Uani 1.00 d . . .
C14 C 0.2061(6) 0.4257(7) -0.0299(4) 0.088(3) Uani 1.00 d . . .
C15 C 0.0426(5) 0.3180(5) 0.1692(3) 0.063(2) Uani 1.00 d . . .
C16 C 0.1377(5) 0.3135(6) 0.1615(3) 0.069(3) Uani 1.00 d . . .
C17 C 0.1773(5) 0.3947(6) 0.1476(4) 0.067(3) Uani 1.00 d . . .
O6 O 0.183(1) 0.6253(8) 0.0386(6) 0.111(5) Uani 0.50 d P . .
O7 O 0.344(2) 0.652(2) -0.068(1) 0.11(1) Uani 0.25 d P . .
C18 C 0.2394(8) 0.6379(8) 0.0825(6) 0.042(3) Uani 0.50 d P . .
C19 C 0.281(2) 0.713(2) -0.024(1) 0.07(1) Uani 0.25 d P . .
O8 O 0.308(2) 0.559(1) 0.108(1) 0.128(9) Uani 0.50 d P . .
O9 O 0.337(2) 0.521(1) 0.140(1) 0.15(1) Uani 0.50 d P . .
O10 O 0.975(1) 0.0221(9) 0.0564(8) 0.130(6) Uani 0.50 d P . .
O11 O 0.8474(9) 0.197(1) 0.7467(7) 0.128(6) Uani 0.50 d P . .
O12 O 0.759(1) 0.218(1) 0.1995(6) 0.189(8) Uani 0.50 d P . .
O13 O 0.096(1) 0.882(1) -0.236(1) 0.178(8) Uiso 0.50 d P . .
H1 H -0.1320 0.3545 0.0887 0.0946 Uiso 1.00 calc . . .
H2 H -0.1125 0.3139 0.1543 0.0946 Uiso 1.00 calc . . .
H3 H -0.1952 0.4159 0.2124 0.0865 Uiso 1.00 calc . . .
H4 H -0.1971 0.5567 0.2505 0.1049 Uiso 1.00 calc . . .
H5 H -0.1027 0.6561 0.2183 0.0862 Uiso 1.00 calc . . .
H6 H 0.0754 0.6164 0.1526 0.0895 Uiso 1.00 calc . . .
H7 H 0.0156 0.6424 0.0954 0.0895 Uiso 1.00 calc . . .
H8 H 0.0115 0.6891 0.1591 0.0895 Uiso 1.00 calc . . .
H9 H -0.0050 0.2123 0.0886 0.0939 Uiso 1.00 calc . . .
H10 H -0.0627 0.2623 0.0404 0.0939 Uiso 1.00 calc . . .
H11 H 0.0520 0.1429 -0.0077 0.0955 Uiso 1.00 calc . . .
H12 H 0.1504 0.1567 -0.0832 0.1138 Uiso 1.00 calc . . .
H13 H 0.2219 0.2863 -0.0928 0.1040 Uiso 1.00 calc . . .
H14 H 0.2325 0.4385 0.0102 0.1060 Uiso 1.00 calc . . .
H15 H 0.2476 0.4207 -0.0598 0.1060 Uiso 1.00 calc . . .
H16 H 0.1679 0.4694 -0.0425 0.1060 Uiso 1.00 calc . . .
H17 H 0.0323 0.3618 0.1980 0.0759 Uiso 1.00 calc . . .
H18 H 0.0251 0.2659 0.1858 0.0759 Uiso 1.00 calc . . .
H19 H 0.1642 0.2923 0.1996 0.0829 Uiso 1.00 calc . . .
H20 H 0.1469 0.2759 0.1280 0.0829 Uiso 1.00 calc . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
FE1 O1 1.743(7) . . yes
FE1 O1 1.719(7) . 3_565 yes
FE1 O2 2.102(8) . . yes
FE1 O3 2.065(9) . 3_565 yes
FE1 O4 2.051(6) . . yes
FE1 N1 2.200(6) . . yes
FE1 N2 2.215(5) . . yes
FE1 N3 2.241(6) . . yes
O2 O3 1.41(1) . . yes
O3 O6 1.71(2) . 3_565 yes
O4 C17 1.220(10) . . yes
O5 C17 1.273(9) . . yes
N1 C1 1.470(9) . . yes
N1 C8 1.477(9) . . yes
N1 C15 1.514(9) . . yes
N2 C2 1.357(10) . . yes
N2 C6 1.347(9) . . yes
N3 C9 1.367(10) . . yes
N3 C13 1.339(8) . . yes
C1 C2 1.48(1) . . yes
C2 C3 1.416(9) . . yes
C3 C4 1.42(1) . . yes
C4 C5 1.37(1) . . yes
C5 C6 1.411(9) . . yes
C6 C7 1.48(1) . . yes
C8 C9 1.50(1) . . yes
C9 C10 1.39(1) . . yes
C10 C11 1.36(1) . . yes
C11 C12 1.41(1) . . yes
C12 C13 1.36(1) . . yes
C13 C14 1.47(1) . . yes
C15 C16 1.53(1) . . yes
C16 C17 1.48(1) . . yes
O6 C18 1.27(2) . . yes
O7 C19 1.72(4) . . yes
O8 C18 1.72(3) . . yes
