#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/90/7009076.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_7009076
loop_
_publ_author_name
'Colacio, Enrique'
'Domínguez-Vera, José Manuel'
'Ghazi, Mustapha'
'Kivekäs, Raikko'
'María Moreno, José'
'Pajunen, Aarne'
_publ_section_title
;
 Structure and magnetic properties of two cyanide-bridged
 one-dimensional M--CuII (M = FeIII or FeII) bimetallic
 assemblies from ferricyanide and CuN42+
 (N4 = 1,4,8,11-tetraazacyclotetradecane and
 N,N '-bis(2-pyridylmethylene)-1,3-propanediamine) building
 blocks
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              505
_journal_paper_doi               10.1039/a908485a
_journal_year                    2000
_chemical_formula_sum            'C30 H42 Cu2 Fe N13 O6.5'
_chemical_formula_weight         871.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.78(4)
_cell_angle_beta                 101.86(4)
_cell_angle_gamma                109.95(5)
_cell_formula_units_Z            2
_cell_length_a                   11.592(6)
_cell_length_b                   12.226(6)
_cell_length_c                   14.737(5)
_cell_measurement_temperature    193(2)
_cell_volume                     1822.4(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.841
_diffrn_measured_fraction_theta_max 0.841
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.1141
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5656
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.612
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         5412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0516P)²+3.0593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1434
_reflns_number_gt                3699
_reflns_number_total             5412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a908485a.txt
_cod_data_source_block           MG716
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+3.0593P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0516P)^2^+3.0593P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1822.4(14)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C30 H42 Cu2 Fe N13 O6.50'
_cod_database_code               7009076
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
Fe1 Fe 0.5000 0.0000 0.5000 0.0205(3) Uani 1 d S . .
Fe2 Fe 0.0000 0.0000 0.0000 0.0213(4) Uani 1 d S . .
Cu1 Cu 0.41588(9) -0.02308(10) 0.15513(7) 0.0334(3) Uani 1 d . . .
Cu2 Cu 0.06627(9) 0.23281(8) 0.32963(7) 0.0244(2) Uani 1 d . . .
O1 O -0.1993(6) 0.7108(5) 0.4109(5) 0.0546(18) Uani 1 d . . .
O2 O 0.0372(6) 0.6208(6) 0.2183(5) 0.0592(19) Uani 1 d . . .
O3 O -0.1932(7) 0.6601(6) 0.2081(5) 0.068(2) Uani 1 d . . .
O4 O 0.1142(9) 0.4298(7) 0.1386(6) 0.097(3) Uani 1 d . . .
O5A O 0.0361(10) 0.6826(10) 0.0484(8) 0.081(4) Uiso 0.747(18) d P . .
O5B O 0.056(3) 0.587(3) 0.036(2) 0.066(12) Uiso 0.253(18) d P . .
O6A O 0.3223(14) 0.3881(17) 0.1059(17) 0.086(8) Uiso 0.61(5) d P . .
O6B O 0.337(3) 0.421(3) 0.065(3) 0.098(13) Uiso 0.39(5) d P . .
O7A O 0.5652(18) 0.5221(19) 0.0303(15) 0.124(7) Uiso 0.50 d P . .
N1 N 0.5004(6) 0.0649(6) 0.3113(5) 0.0283(15) Uani 1 d . . .
N2 N 0.3397(6) 0.1477(6) 0.5491(5) 0.0311(15) Uani 1 d . . .
N3 N 0.2482(7) -0.2265(7) 0.3772(5) 0.0418(18) Uani 1 d . . .
N4 N 0.2562(6) 0.0005(6) 0.1094(5) 0.0342(16) Uani 1 d . . .
N5 N 0.0191(6) 0.1987(6) 0.1759(5) 0.0302(15) Uani 1 d . . .
N6 N 0.1506(7) 0.1901(7) -0.0836(5) 0.0416(18) Uani 1 d . . .
N7 N 0.5255(6) 0.1276(7) 0.1299(5) 0.0370(17) Uani 1 d . . .
N8 N 0.5602(7) -0.0732(7) 0.1299(5) 0.0389(18) Uani 1 d . . .
N9 N 0.3142(7) -0.1832(6) 0.1713(5) 0.0410(18) Uani 1 d . . .
H9A H 0.2999 -0.1650 0.2294 0.049 Uiso 1 d R . .
H9B H 0.2368 -0.2155 0.1253 0.049 Uiso 1 d R . .
N10 N -0.0376(6) 0.3321(6) 0.3587(4) 0.0259(15) Uani 1 d . . .
N11 N -0.0761(6) 0.1081(5) 0.3576(4) 0.0263(15) Uani 1 d . . .
N12 N 0.1688(6) 0.1322(5) 0.3302(4) 0.0252(14) Uani 1 d . . .
N13 N 0.2505(6) 0.3727(5) 0.3610(4) 0.0245(14) Uani 1 d . . .
C1 C 0.5032(6) 0.0429(6) 0.3846(5) 0.0209(16) Uani 1 d . . .
C2 C 0.3991(7) 0.0916(6) 0.5300(5) 0.0234(17) Uani 1 d . . .
C3 C 0.3431(8) -0.1418(7) 0.4252(5) 0.0262(17) Uani 1 d . . .
C4 C 0.1578(7) -0.0007(7) 0.0687(5) 0.0260(17) Uani 1 d . . .
C5 C 0.0131(7) 0.1244(7) 0.1092(5) 0.0258(17) Uani 1 d . . .
C6 C 0.0945(8) 0.1194(8) -0.0519(5) 0.0290(19) Uani 1 d . . .
C7 C 0.5099(9) 0.2309(9) 0.1387(6) 0.043(2) Uani 1 d . . .
H7 H 0.4325 0.2318 0.1463 0.052 Uiso 1 d R . .
C8 C 0.6013(10) 0.3379(9) 0.1375(7) 0.055(3) Uani 1 d . . .
H8 H 0.5869 0.4092 0.1444 0.066 Uiso 1 d R . .
C9 C 0.7179(10) 0.3343(11) 0.1252(7) 0.063(3) Uani 1 d . . .
H9 H 0.7828 0.4039 0.1241 0.076 Uiso 1 d R . .
C10 C 0.7339(9) 0.2235(10) 0.1146(7) 0.054(3) Uani 1 d . . .
H10 H 0.8088 0.2183 0.1047 0.065 Uiso 1 d R . .
C11 C 0.6382(8) 0.1239(9) 0.1191(6) 0.041(2) Uani 1 d . . .
C12 C 0.6511(8) 0.0107(9) 0.1188(6) 0.041(2) Uani 1 d . . .
H12 H 0.7243 -0.0003 0.1106 0.050 Uiso 1 d R . .
C13 C 0.5693(10) -0.1887(9) 0.1341(8) 0.061(3) Uani 1 d . . .
H13A H 0.5418 -0.2433 0.0677 0.074 Uiso 1 d R . .
H13B H 0.6591 -0.1719 0.1630 0.074 Uiso 1 d R . .
C14 C 0.4957(13) -0.2510(12) 0.1875(10) 0.090(4) Uani 1 d . . .
H14A H 0.5361 -0.2018 0.2558 0.108 Uiso 1 d R . .
H14B H 0.5067 -0.3272 0.1811 0.108 Uiso 1 d R . .
C15 C 0.3592(10) -0.2816(10) 0.1673(9) 0.069(3) Uani 1 d . . .
H15A H 0.3305 -0.3221 0.2132 0.083 Uiso 1 d R . .
H15B H 0.3160 -0.3413 0.1025 0.083 Uiso 1 d R . .
C16 C -0.0250(8) 0.4384(8) 0.3483(6) 0.034(2) Uani 1 d . . .
H16 H 0.0353 0.4741 0.3189 0.041 Uiso 1 d R . .
C17 C -0.0972(8) 0.5004(7) 0.3786(6) 0.0327(19) Uani 1 d . . .
H17 H -0.0830 0.5776 0.3724 0.039 Uiso 1 d R . .
C18 C -0.1896(8) 0.4462(8) 0.4179(6) 0.034(2) Uani 1 d . . .
H18 H -0.2383 0.4867 0.4400 0.041 Uiso 1 d R . .
C19 C -0.2099(8) 0.3310(7) 0.4245(6) 0.0333(19) Uani 1 d . . .
H19 H -0.2743 0.2917 0.4492 0.040 Uiso 1 d R . .
C20 C -0.1336(7) 0.2743(7) 0.3939(5) 0.0249(17) Uani 1 d . . .
C21 C -0.1506(7) 0.1500(7) 0.3913(5) 0.0262(17) Uani 1 d . . .
H21 H -0.2136 0.1029 0.4134 0.031 Uiso 1 d R . .
C22 C -0.0951(7) -0.0193(7) 0.3442(6) 0.0302(18) Uani 1 d . . .
H22A H -0.1369 -0.0664 0.2755 0.036 Uiso 1 d R . .
H22B H -0.1518 -0.0530 0.3803 0.036 Uiso 1 d R . .
C23 C 0.0311(7) -0.0325(7) 0.3785(5) 0.0288(18) Uani 1 d . . .
H23A H 0.0760 0.0195 0.4458 0.035 Uiso 1 d R . .
H23B H 0.0125 -0.1167 0.3766 0.035 Uiso 1 d R . .
C24 C 0.1186(7) 0.0022(7) 0.3160(6) 0.0288(18) Uani 1 d . . .
H24A H 0.1897 -0.0219 0.3327 0.035 Uiso 1 d R . .
H24B H 0.0704 -0.0421 0.2476 0.035 Uiso 1 d R . .
C25 C 0.2885(7) 0.1903(7) 0.3411(5) 0.0293(18) Uani 1 d . . .
H25 H 0.3436 0.1501 0.3402 0.035 Uiso 1 d R . .
C26 C 0.3351(7) 0.3213(7) 0.3550(5) 0.0298(18) Uani 1 d . . .
C27 C 0.4614(8) 0.3876(8) 0.3617(6) 0.043(2) Uani 1 d . . .
H27 H 0.5178 0.3491 0.3583 0.051 Uiso 1 d R . .
C28 C 0.5033(8) 0.5106(8) 0.3732(7) 0.046(2) Uani 1 d . . .
H28 H 0.5871 0.5566 0.3759 0.055 Uiso 1 d R . .
C29 C 0.4169(8) 0.5634(8) 0.3808(6) 0.041(2) Uani 1 d . . .
H29 H 0.4422 0.6469 0.3898 0.049 Uiso 1 d R . .
C30 C 0.2932(8) 0.4925(7) 0.3749(6) 0.0332(19) Uani 1 d . . .
H30 H 0.2365 0.5302 0.3809 0.040 Uiso 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C1 180.0 2_656 . ?
C1 Fe1 C2 89.1(3) 2_656 . ?
C1 Fe1 C2 90.9(3) . . ?
C1 Fe1 C2 90.9(3) 2_656 2_656 ?
C1 Fe1 C2 89.1(3) . 2_656 ?
C2 Fe1 C2 180.000(2) . 2_656 ?
C1 Fe1 C3 91.5(3) 2_656 . ?
C1 Fe1 C3 88.5(3) . . ?
C2 Fe1 C3 89.3(3) . . ?
C2 Fe1 C3 90.7(3) 2_656 . ?
C1 Fe1 C3 88.5(3) 2_656 2_656 ?
C1 Fe1 C3 91.5(3) . 2_656 ?
C2 Fe1 C3 90.7(3) . 2_656 ?
C2 Fe1 C3 89.3(3) 2_656 2_656 ?
C3 Fe1 C3 180.0 . 2_656 ?
C5 Fe2 C5 180.0 . 2 ?
C5 Fe2 C4 90.4(3) . . ?
C5 Fe2 C4 89.6(3) 2 . ?
C5 Fe2 C4 89.6(3) . 2 ?
C5 Fe2 C4 90.4(3) 2 2 ?
C4 Fe2 C4 180.0 . 2 ?
C5 Fe2 C6 88.6(3) . 2 ?
C5 Fe2 C6 91.4(3) 2 2 ?
C4 Fe2 C6 90.6(3) . 2 ?
C4 Fe2 C6 89.4(3) 2 2 ?
C5 Fe2 C6 91.4(3) . . ?
C5 Fe2 C6 88.6(3) 2 . ?
C4 Fe2 C6 89.4(3) . . ?
C4 Fe2 C6 90.6(3) 2 . ?
C6 Fe2 C6 180.0 2 . ?
N4 Cu1 N9 90.6(3) . . ?
N4 Cu1 N7 92.9(3) . . ?
N9 Cu1 N7 173.9(3) . . ?
N4 Cu1 N8 151.8(3) . . ?
N9 Cu1 N8 94.1(3) . . ?
N7 Cu1 N8 80.5(3) . . ?
N4 Cu1 N1 109.8(2) . . ?
N9 Cu1 N1 92.3(3) . . ?
N7 Cu1 N1 91.2(3) . . ?
N8 Cu1 N1 97.8(3) . . ?
N12 Cu2 N11 92.0(2) . . ?
N12 Cu2 N10 167.3(2) . . ?
N11 Cu2 N10 80.8(2) . . ?
N12 Cu2 N13 81.1(2) . . ?
N11 Cu2 N13 156.3(2) . . ?
N10 Cu2 N13 101.3(2) . . ?
N12 Cu2 N5 93.8(2) . . ?
N11 Cu2 N5 108.6(2) . . ?
N10 Cu2 N5 98.4(2) . . ?
N13 Cu2 N5 94.6(2) . . ?
C1 N1 Cu1 140.8(6) . . ?
C4 N4 Cu1 169.0(6) . . ?
C5 N5 Cu2 136.4(6) . . ?
C7 N7 C11 119.1(8) . . ?
C7 N7 Cu1 127.6(6) . . ?
C11 N7 Cu1 112.2(6) . . ?
C12 N8 C13 120.9(8) . . ?
C12 N8 Cu1 113.5(6) . . ?
C13 N8 Cu1 125.3(6) . . ?
C15 N9 Cu1 122.8(6) . . ?
C15 N9 H9A 106.6 . . ?
Cu1 N9 H9A 106.6 . . ?
C15 N9 H9B 106.6 . . ?
Cu1 N9 H9B 106.6 . . ?
H9A N9 H9B 106.6 . . ?
C16 N10 C20 118.6(6) . . ?
C16 N10 Cu2 129.5(5) . . ?
C20 N10 Cu2 111.9(5) . . ?
C21 N11 C22 120.7(6) . . ?
C21 N11 Cu2 114.2(5) . . ?
C22 N11 Cu2 125.2(5) . . ?
C25 N12 C24 119.5(6) . . ?
C25 N12 Cu2 115.0(5) . . ?
C24 N12 Cu2 125.5(5) . . ?
C30 N13 C26 117.2(6) . . ?
C30 N13 Cu2 133.7(5) . . ?
C26 N13 Cu2 108.7(5) . . ?
N1 C1 Fe1 177.1(6) . . ?
N2 C2 Fe1 179.1(6) . . ?
N3 C3 Fe1 177.8(7) . . ?
N4 C4 Fe2 178.2(7) . . ?
N5 C5 Fe2 178.7(7) . . ?
N6 C6 Fe2 179.5(8) . . ?
N7 C7 C8 124.1(9) . . ?
N7 C7 H7 117.9 . . ?
C8 C7 H7 117.9 . . ?
C7 C8 C9 117.0(10) . . ?
C7 C8 H8 121.5 . . ?
C9 C8 H8 121.5 . . ?
C10 C9 C8 118.9(10) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C11 C10 C9 119.2(9) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
N7 C11 C10 121.6(9) . . ?
N7 C11 C12 115.2(8) . . ?
C10 C11 C12 123.1(8) . . ?
N8 C12 C11 118.1(8) . . ?
N8 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C14 C13 N8 115.5(8) . . ?
C14 C13 H13A 108.4 . . ?
N8 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
N8 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 C15 122.4(11) . . ?
C13 C14 H14A 106.7 . . ?
C15 C14 H14A 106.7 . . ?
C13 C14 H14B 106.7 . . ?
C15 C14 H14B 106.7 . . ?
H14A C14 H14B 106.6 . . ?
C14 C15 N9 118.7(9) . . ?
C14 C15 H15A 107.7 . . ?
N9 C15 H15A 107.7 . . ?
C14 C15 H15B 107.6 . . ?
N9 C15 H15B 107.6 . . ?
H15A C15 H15B 107.1 . . ?
N10 C16 C17 123.1(7) . . ?
N10 C16 H16 118.4 . . ?
C17 C16 H16 118.5 . . ?
C18 C17 C16 118.7(7) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 119.3(7) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 119.2(7) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
N10 C20 C19 120.8(7) . . ?
N10 C20 C21 114.6(6) . . ?
C19 C20 C21 124.6(7) . . ?
N11 C21 C20 117.6(7) . . ?
N11 C21 H21 121.2 . . ?
C20 C21 H21 121.2 . . ?
N11 C22 C23 112.4(6) . . ?
N11 C22 H22A 109.1 . . ?
C23 C22 H22A 109.1 . . ?
N11 C22 H22B 109.1 . . ?
C23 C22 H22B 109.1 . . ?
H22A C22 H22B 107.9 . . ?
C22 C23 C24 112.4(6) . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
N12 C24 C23 111.6(6) . . ?
N12 C24 H24A 109.3 . . ?
C23 C24 H24A 109.3 . . ?
N12 C24 H24B 109.3 . . ?
C23 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
N12 C25 C26 117.7(7) . . ?
N12 C25 H25 121.1 . . ?
C26 C25 H25 121.2 . . ?
N13 C26 C27 122.6(7) . . ?
N13 C26 C25 117.0(7) . . ?
C27 C26 C25 120.4(7) . . ?
C28 C27 C26 119.6(8) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 117.7(8) . . ?
C27 C28 H28 121.2 . . ?
C29 C28 H28 121.2 . . ?
C30 C29 C28 119.7(8) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
N13 C30 C29 123.2(8) . . ?
N13 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
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
Fe1 C1 1.892(8) 2_656 ?
Fe1 C1 1.892(8) . ?
Fe1 C2 1.925(8) . ?
Fe1 C2 1.925(8) 2_656 ?
Fe1 C3 1.925(9) . ?
Fe1 C3 1.925(9) 2_656 ?
Fe2 C5 1.893(7) . ?
Fe2 C5 1.893(7) 2 ?
Fe2 C4 1.904(8) . ?
Fe2 C4 1.904(8) 2 ?
Fe2 C6 1.913(8) 2 ?
Fe2 C6 1.913(8) . ?
Cu1 N4 1.975(7) . ?
Cu1 N9 2.007(7) . ?
Cu1 N7 2.011(7) . ?
Cu1 N8 2.041(6) . ?
Cu1 N1 2.162(6) . ?
Cu2 N12 1.981(6) . ?
Cu2 N11 2.015(6) . ?
Cu2 N10 2.021(6) . ?
Cu2 N13 2.110(6) . ?
Cu2 N5 2.127(6) . ?
O5A O5B 1.25(3) . ?
O6A O6B 0.81(3) . ?
O7A O7A 1.43(4) 2_665 ?
N1 C1 1.165(9) . ?
N2 C2 1.158(9) . ?
N3 C3 1.167(9) . ?
N4 C4 1.167(9) . ?
N5 C5 1.153(9) . ?
N6 C6 1.145(9) . ?
N7 C7 1.318(10) . ?
N7 C11 1.362(10) . ?
N8 C12 1.264(10) . ?
N8 C13 1.465(12) . ?
N9 C15 1.461(12) . ?
N9 H9A 0.8999 . ?
N9 H9B 0.9000 . ?
N10 C16 1.305(9) . ?
N10 C20 1.368(9) . ?
N11 C21 1.273(9) . ?
N11 C22 1.458(9) . ?
N12 C25 1.280(9) . ?
N12 C24 1.443(9) . ?
N13 C30 1.328(9) . ?
N13 C26 1.340(9) . ?
C7 C8 1.381(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.413(13) . ?
C8 H8 0.9301 . ?
C9 C10 1.408(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.365(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.440(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.423(14) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.443(14) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9699 . ?
C16 C17 1.383(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.364(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.376(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.382(10) . ?
C19 H19 0.9301 . ?
C20 C21 1.455(10) . ?
C21 H21 0.9299 . ?
C22 C23 1.521(10) . ?
C22 H22A 0.9701 . ?
C22 H22B 0.9700 . ?
C23 C24 1.524(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9701 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9699 . ?
C25 C26 1.456(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.381(11) . ?
C27 C28 1.371(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.373(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.372(11) . ?
C29 H29 0.9299 . ?
C30 H30 0.9300 . ?
