#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:43:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179860 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/56/7015606.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_7015606
loop_
_publ_author_name
'Pergola, Roberto Della'
'Bruschi, Maurizio'
'Sironi, Annalisa'
'Manassero, Mario'
'Manassero, Carlo'
'Strumolo, Donatella'
'Fedi, Serena'
'Zanello, Piero'
_publ_section_title
;
 Structural variations, electrochemical properties and computational
 studies on monomeric and dimeric Fe-Cu carbide clusters, forming
 copper-based staple arrays.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5464
_journal_page_last               5475
_journal_paper_doi               10.1039/c0dt01766c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C46 H44 Cu2 Fe8 N4 O24'
_chemical_formula_weight         1610.75
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             09-02-08
_audit_creation_method           'from The Personal SDP version 2.1.1'
_cell_angle_alpha                103.989(1)
_cell_angle_beta                 104.349(1)
_cell_angle_gamma                93.200(1)
_cell_formula_units_Z            1
_cell_length_a                   10.2603(8)
_cell_length_b                   11.0569(9)
_cell_length_c                   14.1750(11)
_cell_measurement_reflns_used    4556
_cell_measurement_temperature    296
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     1500.2(2)
_computing_cell_refinement       'APEX II (Bruker)'
_computing_data_collection       'APEX II (Bruker)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_refinement
' Full-matrix least-squares (The Personal SDP, 1991)'
_computing_structure_solution
' SHELXS-86 (Sheldrick, 1986) as implemented in The Personal SDP'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'APEX II (Bruker)'
_diffrn_measurement_method       omega
_diffrn_radiation_detector       'APEX II CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_reduction_process SAINT
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         127
_exptl_absorpt_coefficient_mu    2.646
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_description       plate
_exptl_crystal_F_000             806
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.902
_refine_diff_density_min         -0.697
_refine_ls_goodness_of_fit_all   0.990
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7596
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_cod_data_source_file            c0dt01766c.txt
_cod_data_source_block           compound_[(NEt4)2]4
_cod_database_code               7015606
#BEGIN Tags that were not found in dictionaries:
_diffrn_reflns_number_total      19157
_diffrn_reflns_number_independent 7596
_r_int                           0.0307
_total_number_of_frames          1860
_time_per_frame_seconds          10
_frame_width_degrees             0.40
_detector_sample_distance_cm     6.00
_refine_ls_r2_factor_all         0.057
_refine_ls_r2_factor_gt          0.057
_refine_ls_wr2_factor_ref        0.078
_refine_ls_r1_factor_((i>2\s(i)) 0.039
_reflections_with_i>2\s(i)       4551
_refine_diff_density_esd         0.287
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
Cu1 -0.04649(4) 0.30247(3) 0.13640(3) 1.00 0.04472(8) Uani Cu
Fe1 -0.03648(4) 0.31710(4) 0.32733(3) 1.00 0.04103(9) Uani Fe
Fe2 -0.08923(4) 0.08259(4) 0.29709(3) 1.00 0.03825(9) Uani Fe
Fe3 -0.24988(4) 0.19476(4) 0.17406(3) 1.00 0.04319(9) Uani Fe
Fe4 0.11088(4) 0.16516(4) 0.22927(3) 1.00 0.03570(8) Uani Fe
O1 -0.0030(3) 0.5711(2) 0.3075(2) 1.00 0.0914(9) Uani O
O2 -0.2212(3) 0.3611(3) 0.4529(2) 1.00 0.1653(9) Uani O
O3 0.2026(3) 0.3666(3) 0.4985(2) 1.00 0.1241(9) Uani O
O4 -0.1263(3) -0.1814(2) 0.1885(2) 1.00 0.1068(7) Uani O
O5 0.1134(2) 0.0806(2) 0.4824(2) 1.00 0.0892(6) Uani O
O6 -0.3136(2) 0.0651(2) 0.3871(2) 1.00 0.0660(5) Uani O
O7 -0.3468(3) -0.0393(3) 0.0162(2) 1.00 0.1038(9) Uani O
O8 -0.3410(3) 0.3687(2) 0.0535(2) 1.00 0.0821(7) Uani O
O9 -0.4792(3) 0.2325(3) 0.2627(2) 1.00 0.1558(9) Uani O
O10 0.2648(2) 0.3119(2) 0.1386(2) 1.00 0.0719(5) Uani O
O11 0.1030(2) -0.0764(2) 0.0872(2) 1.00 0.0802(6) Uani O
O12 0.3492(2) 0.1525(3) 0.3916(2) 1.00 0.0880(6) Uani O
N1 -0.0219(2) 0.4177(2) 0.0568(2) 1.00 0.0429(5) Uani N
N2 0.4380(3) -0.2845(2) 0.2922(2) 1.00 0.0499(6) Uani N
C -0.0697(3) 0.1774(2) 0.2029(2) 1.00 0.0327(4) Uani C
C1 -0.0168(3) 0.4672(3) 0.3091(2) 1.00 0.0501(5) Uani C
C2 -0.1510(4) 0.3430(3) 0.4009(3) 1.00 0.0950(7) Uani C
C3 0.1095(4) 0.3439(3) 0.4291(3) 1.00 0.0798(6) Uani C
C4 -0.1112(3) -0.0769(3) 0.2298(2) 1.00 0.0600(5) Uani C
C5 0.0361(3) 0.0802(3) 0.4084(2) 1.00 0.0596(5) Uani C
C6 -0.2273(3) 0.0744(3) 0.3505(2) 1.00 0.0446(5) Uani C
C7 -0.3126(3) 0.0527(3) 0.0780(3) 1.00 0.0671(6) Uani C
C8 -0.2960(3) 0.3021(3) 0.1016(2) 1.00 0.0547(5) Uani C
C9 -0.3900(3) 0.2167(4) 0.2295(3) 1.00 0.0861(6) Uani C
C10 0.1986(3) 0.2584(3) 0.1737(2) 1.00 0.0489(6) Uani C
C11 0.1087(3) 0.0194(3) 0.1430(2) 1.00 0.0505(6) Uani C
C12 0.2572(3) 0.1590(3) 0.3290(2) 1.00 0.0551(6) Uani C
C13 -0.0605(3) 0.5321(3) 0.0731(2) 1.00 0.0485(5) Uani C
C14 0.0418(3) 0.3864(3) -0.0165(2) 1.00 0.0466(5) Uani C
C211 0.4019(5) -0.1824(4) 0.3726(3) 1.00 0.094(1) Uani C
C212 0.2469(4) -0.1761(5) 0.3510(4) 1.00 0.128(1) Uani C
C213 0.5916(4) -0.2766(4) 0.3225(3) 1.00 0.103(1) Uani C
C214 0.6477(4) -0.3743(5) 0.2543(3) 1.00 0.123(1) Uani C
C215 0.3732(4) -0.4105(4) 0.2890(3) 1.00 0.095(1) Uani C
C216 0.4161(4) -0.4509(4) 0.3864(3) 1.00 0.095(1) Uani C
C217 0.3864(5) -0.2627(4) 0.1903(3) 1.00 0.097(1) Uani C
C218 0.4455(5) -0.1357(4) 0.1798(3) 1.00 0.101(1) Uani C
H1 -0.1087 0.5563 0.1243 1.00 0.0534 Uiso H
H2 0.0277 0.2964 -0.0442 1.00 0.0520 Uiso H
H3 0.4464 -0.1018 0.3744 1.00 0.1028 Uiso H
H4 0.4343 -0.1999 0.4377 1.00 0.1028 Uiso H
H5 0.2289 -0.1103 0.4037 1.00 0.1405 Uiso H
H6 0.2135 -0.1579 0.2863 1.00 0.1405 Uiso H
H7 0.2014 -0.2560 0.3496 1.00 0.1405 Uiso H
H8 0.6205 -0.2868 0.3904 1.00 0.1131 Uiso H
H9 0.6287 -0.1943 0.3218 1.00 0.1131 Uiso H
H10 0.7458 -0.3634 0.2782 1.00 0.1355 Uiso H
H11 0.6125 -0.4574 0.2546 1.00 0.1355 Uiso H
H12 0.6208 -0.3649 0.1861 1.00 0.1355 Uiso H
H13 0.3956 -0.4725 0.2360 1.00 0.1049 Uiso H
H14 0.2758 -0.4090 0.2726 1.00 0.1049 Uiso H
H15 0.3692 -0.5332 0.3772 1.00 0.1046 Uiso H
H16 0.5132 -0.4543 0.4038 1.00 0.1046 Uiso H
H17 0.3934 -0.3908 0.4404 1.00 0.1046 Uiso H
H18 0.2887 -0.2650 0.1758 1.00 0.1073 Uiso H
H19 0.4089 -0.3300 0.1412 1.00 0.1073 Uiso H
H20 0.4072 -0.1287 0.1118 1.00 0.1110 Uiso H
H21 0.4230 -0.0670 0.2278 1.00 0.1110 Uiso H
H22 0.5433 -0.1320 0.1932 1.00 0.1110 Uiso H
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu 0 2 0.2630 1.2660 'International Tables Vol IV Table 2.2A'
Fe 0 8 0.3010 0.8450 'International Tables Vol IV Table 2.2A'
O 0 24 0.0080 0.0060 'International Tables Vol IV Table 2.2A'
N 0 4 0.0040 0.0030 'International Tables Vol IV Table 2.2A'
C 0 46 0.0020 0.0020 'International Tables Vol IV Table 2.2A'
H 0 44 0.0000 0.0000 'International Tables Vol IV Table 2.2A'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Fe1 Cu1 Fe3 61.95(2) 1_555 1_555 1_555 yes
Fe1 Cu1 Fe4 61.50(2) 1_555 1_555 1_555 yes
Fe1 Cu1 N1 137.1(1) 1_555 1_555 1_555 yes
Fe1 Cu1 C 48.4(1) 1_555 1_555 1_555 yes
Fe3 Cu1 Fe4 89.03(2) 1_555 1_555 1_555 yes
Fe3 Cu1 N1 135.9(1) 1_555 1_555 1_555 yes
Fe3 Cu1 C 45.0(1) 1_555 1_555 1_555 yes
Fe4 Cu1 N1 134.5(1) 1_555 1_555 1_555 yes
Fe4 Cu1 C 44.0(1) 1_555 1_555 1_555 yes
N1 Cu1 C 174.4(1) 1_555 1_555 1_555 yes
Cu1 Fe1 Fe2 94.04(2) 1_555 1_555 1_555 yes
Cu1 Fe1 Fe3 57.73(2) 1_555 1_555 1_555 yes
Cu1 Fe1 Fe4 58.63(1) 1_555 1_555 1_555 yes
Cu1 Fe1 C 45.3(1) 1_555 1_555 1_555 yes
Cu1 Fe1 C1 69.4(1) 1_555 1_555 1_555 yes
Cu1 Fe1 C2 135.4(1) 1_555 1_555 1_555 yes
Cu1 Fe1 C3 127.0(1) 1_555 1_555 1_555 yes
Fe2 Fe1 Fe3 61.54(2) 1_555 1_555 1_555 yes
Fe2 Fe1 Fe4 61.64(2) 1_555 1_555 1_555 yes
Fe2 Fe1 C 48.7(1) 1_555 1_555 1_555 yes
Fe2 Fe1 C1 162.9(1) 1_555 1_555 1_555 yes
Fe2 Fe1 C2 90.2(1) 1_555 1_555 1_555 yes
Fe2 Fe1 C3 98.9(1) 1_555 1_555 1_555 yes
Fe3 Fe1 Fe4 85.13(2) 1_555 1_555 1_555 yes
Fe3 Fe1 C 42.7(1) 1_555 1_555 1_555 yes
Fe3 Fe1 C1 104.2(1) 1_555 1_555 1_555 yes
Fe3 Fe1 C2 86.5(1) 1_555 1_555 1_555 yes
Fe3 Fe1 C3 160.3(1) 1_555 1_555 1_555 yes
Fe4 Fe1 C 42.5(1) 1_555 1_555 1_555 yes
Fe4 Fe1 C1 110.2(1) 1_555 1_555 1_555 yes
Fe4 Fe1 C2 151.2(1) 1_555 1_555 1_555 yes
Fe4 Fe1 C3 83.5(1) 1_555 1_555 1_555 yes
C Fe1 C1 114.7(1) 1_555 1_555 1_555 yes
C Fe1 C2 123.1(1) 1_555 1_555 1_555 yes
C Fe1 C3 123.8(1) 1_555 1_555 1_555 yes
C1 Fe1 C2 98.5(2) 1_555 1_555 1_555 yes
C1 Fe1 C3 94.8(2) 1_555 1_555 1_555 yes
C2 Fe1 C3 95.9(2) 1_555 1_555 1_555 yes
Fe1 Fe2 Fe3 62.21(2) 1_555 1_555 1_555 yes
Fe1 Fe2 Fe4 62.16(2) 1_555 1_555 1_555 yes
Fe1 Fe2 C 50.7(1) 1_555 1_555 1_555 yes
Fe1 Fe2 C4 156.5(1) 1_555 1_555 1_555 yes
Fe1 Fe2 C5 92.8(1) 1_555 1_555 1_555 yes
Fe1 Fe2 C6 101.4(1) 1_555 1_555 1_555 yes
Fe3 Fe2 Fe4 85.72(2) 1_555 1_555 1_555 yes
Fe3 Fe2 C 43.0(1) 1_555 1_555 1_555 yes
Fe3 Fe2 C4 105.3(1) 1_555 1_555 1_555 yes
Fe3 Fe2 C5 154.2(1) 1_555 1_555 1_555 yes
Fe3 Fe2 C6 84.9(1) 1_555 1_555 1_555 yes
Fe4 Fe2 C 42.7(1) 1_555 1_555 1_555 yes
Fe4 Fe2 C4 98.6(1) 1_555 1_555 1_555 yes
Fe4 Fe2 C5 87.8(1) 1_555 1_555 1_555 yes
Fe4 Fe2 C6 163.5(1) 1_555 1_555 1_555 yes
C Fe2 C4 106.1(1) 1_555 1_555 1_555 yes
C Fe2 C5 126.0(1) 1_555 1_555 1_555 yes
C Fe2 C6 126.6(1) 1_555 1_555 1_555 yes
C4 Fe2 C5 100.3(1) 1_555 1_555 1_555 yes
C4 Fe2 C6 96.9(2) 1_555 1_555 1_555 yes
C5 Fe2 C6 94.9(1) 1_555 1_555 1_555 yes
Cu1 Fe3 Fe1 60.32(2) 1_555 1_555 1_555 yes
Cu1 Fe3 Fe2 92.32(2) 1_555 1_555 1_555 yes
Cu1 Fe3 C 47.0(1) 1_555 1_555 1_555 yes
Cu1 Fe3 C7 108.5(1) 1_555 1_555 1_555 yes
Cu1 Fe3 C8 66.8(1) 1_555 1_555 1_555 yes
Cu1 Fe3 C9 146.1(1) 1_555 1_555 1_555 yes
Fe1 Fe3 Fe2 56.25(1) 1_555 1_555 1_555 yes
Fe1 Fe3 C 47.5(1) 1_555 1_555 1_555 yes
Fe1 Fe3 C7 144.6(1) 1_555 1_555 1_555 yes
Fe1 Fe3 C8 105.3(1) 1_555 1_555 1_555 yes
Fe1 Fe3 C9 102.7(1) 1_555 1_555 1_555 yes
Fe2 Fe3 C 46.1(1) 1_555 1_555 1_555 yes
Fe2 Fe3 C7 93.6(1) 1_555 1_555 1_555 yes
Fe2 Fe3 C8 158.2(1) 1_555 1_555 1_555 yes
Fe2 Fe3 C9 101.8(1) 1_555 1_555 1_555 yes
C Fe3 C7 99.0(1) 1_555 1_555 1_555 yes
C Fe3 C8 113.8(1) 1_555 1_555 1_555 yes
C Fe3 C9 143.0(1) 1_555 1_555 1_555 yes
C7 Fe3 C8 98.9(2) 1_555 1_555 1_555 yes
C7 Fe3 C9 101.3(2) 1_555 1_555 1_555 yes
C8 Fe3 C9 93.2(2) 1_555 1_555 1_555 yes
Cu1 Fe4 Fe1 59.87(2) 1_555 1_555 1_555 yes
Cu1 Fe4 Fe2 91.42(2) 1_555 1_555 1_555 yes
Cu1 Fe4 C 46.2(1) 1_555 1_555 1_555 yes
Cu1 Fe4 C10 67.6(1) 1_555 1_555 1_555 yes
Cu1 Fe4 C11 109.0(1) 1_555 1_555 1_555 yes
Cu1 Fe4 C12 148.1(1) 1_555 1_555 1_555 yes
Fe1 Fe4 Fe2 56.20(2) 1_555 1_555 1_555 yes
Fe1 Fe4 C 47.5(1) 1_555 1_555 1_555 yes
Fe1 Fe4 C10 106.5(1) 1_555 1_555 1_555 yes
Fe1 Fe4 C11 145.5(1) 1_555 1_555 1_555 yes
Fe1 Fe4 C12 103.1(1) 1_555 1_555 1_555 yes
Fe2 Fe4 C 46.0(1) 1_555 1_555 1_555 yes
Fe2 Fe4 C10 158.6(1) 1_555 1_555 1_555 yes
Fe2 Fe4 C11 94.3(1) 1_555 1_555 1_555 yes
Fe2 Fe4 C12 100.8(1) 1_555 1_555 1_555 yes
C Fe4 C10 113.7(1) 1_555 1_555 1_555 yes
C Fe4 C11 100.0(1) 1_555 1_555 1_555 yes
C Fe4 C12 142.4(1) 1_555 1_555 1_555 yes
C10 Fe4 C11 96.8(2) 1_555 1_555 1_555 yes
C10 Fe4 C12 95.4(2) 1_555 1_555 1_555 yes
C11 Fe4 C12 99.4(1) 1_555 1_555 1_555 yes
Cu1 N1 C13 123.1(2) 1_555 1_555 1_555 yes
Cu1 N1 C14 120.5(2) 1_555 1_555 1_555 yes
C13 N1 C14 116.3(3) 1_555 1_555 1_555 yes
C211 N2 C213 106.0(3) 1_555 1_555 1_555 yes
C211 N2 C215 110.1(3) 1_555 1_555 1_555 yes
C211 N2 C217 110.3(3) 1_555 1_555 1_555 yes
C213 N2 C215 111.4(3) 1_555 1_555 1_555 yes
C213 N2 C217 111.4(3) 1_555 1_555 1_555 yes
C215 N2 C217 107.6(3) 1_555 1_555 1_555 yes
Cu1 C Fe1 86.3(1) 1_555 1_555 1_555 yes
Cu1 C Fe2 166.8(1) 1_555 1_555 1_555 yes
Cu1 C Fe3 88.0(1) 1_555 1_555 1_555 yes
Cu1 C Fe4 89.7(1) 1_555 1_555 1_555 yes
Fe1 C Fe2 80.6(1) 1_555 1_555 1_555 yes
Fe1 C Fe3 89.8(1) 1_555 1_555 1_555 yes
Fe1 C Fe4 90.0(1) 1_555 1_555 1_555 yes
Fe2 C Fe3 90.9(1) 1_555 1_555 1_555 yes
Fe2 C Fe4 91.3(1) 1_555 1_555 1_555 yes
Fe3 C Fe4 177.7(2) 1_555 1_555 1_555 yes
Fe1 C1 O1 172.9(3) 1_555 1_555 1_555 yes
Fe1 C2 O2 176.9(3) 1_555 1_555 1_555 yes
Fe1 C3 O3 176.5(4) 1_555 1_555 1_555 yes
Fe2 C4 O4 177.9(3) 1_555 1_555 1_555 yes
Fe2 C5 O5 177.2(3) 1_555 1_555 1_555 yes
Fe2 C6 O6 176.9(3) 1_555 1_555 1_555 yes
Fe3 C7 O7 176.8(3) 1_555 1_555 1_555 yes
Fe3 C8 O8 172.5(3) 1_555 1_555 1_555 yes
Fe3 C9 O9 178.1(4) 1_555 1_555 1_555 yes
Fe4 C10 O10 173.7(3) 1_555 1_555 1_555 yes
Fe4 C11 O11 177.7(3) 1_555 1_555 1_555 yes
Fe4 C12 O12 178.6(3) 1_555 1_555 1_555 yes
N1 C13 C14 122.7(3) 1_555 1_555 2_565 yes
N1 C13 H1 118.0 1_555 1_555 1_555 yes
C14 C13 H1 119.2 2_565 1_555 1_555 yes
N1 C14 C13 121.0(3) 1_555 1_555 2_565 yes
N1 C14 H2 109.6 1_555 1_555 1_555 yes
C13 C14 H2 122.2 2_565 1_555 1_555 yes
N2 C211 C212 112.4(3) 1_555 1_555 1_555 yes
N2 C211 H3 108.7 1_555 1_555 1_555 yes
N2 C211 H4 108.7 1_555 1_555 1_555 yes
C212 C211 H3 108.7 1_555 1_555 1_555 yes
C212 C211 H4 108.7 1_555 1_555 1_555 yes
H3 C211 H4 109.5 1_555 1_555 1_555 yes
C211 C212 H5 109.5 1_555 1_555 1_555 yes
C211 C212 H6 109.5 1_555 1_555 1_555 yes
C211 C212 H7 109.5 1_555 1_555 1_555 yes
H5 C212 H6 109.5 1_555 1_555 1_555 yes
H5 C212 H7 109.5 1_555 1_555 1_555 yes
H6 C212 H7 109.5 1_555 1_555 1_555 yes
N2 C213 C214 114.2(3) 1_555 1_555 1_555 yes
N2 C213 H8 108.3 1_555 1_555 1_555 yes
N2 C213 H9 108.3 1_555 1_555 1_555 yes
C214 C213 H8 108.3 1_555 1_555 1_555 yes
C214 C213 H9 108.3 1_555 1_555 1_555 yes
H8 C213 H9 109.5 1_555 1_555 1_555 yes
C213 C214 H10 109.5 1_555 1_555 1_555 yes
C213 C214 H11 109.5 1_555 1_555 1_555 yes
C213 C214 H12 109.5 1_555 1_555 1_555 yes
H10 C214 H11 109.5 1_555 1_555 1_555 yes
H10 C214 H12 109.5 1_555 1_555 1_555 yes
H11 C214 H12 109.5 1_555 1_555 1_555 yes
N2 C215 C216 115.4(3) 1_555 1_555 1_555 yes
N2 C215 H13 108.0 1_555 1_555 1_555 yes
N2 C215 H14 108.0 1_555 1_555 1_555 yes
C216 C215 H13 108.0 1_555 1_555 1_555 yes
C216 C215 H14 108.0 1_555 1_555 1_555 yes
H13 C215 H14 109.5 1_555 1_555 1_555 yes
C215 C216 H15 109.5 1_555 1_555 1_555 yes
C215 C216 H16 109.5 1_555 1_555 1_555 yes
C215 C216 H17 109.5 1_555 1_555 1_555 yes
H15 C216 H16 109.5 1_555 1_555 1_555 yes
H15 C216 H17 109.5 1_555 1_555 1_555 yes
H16 C216 H17 109.5 1_555 1_555 1_555 yes
N2 C217 C218 114.5(3) 1_555 1_555 1_555 yes
N2 C217 H18 108.2 1_555 1_555 1_555 yes
N2 C217 H19 108.2 1_555 1_555 1_555 yes
C218 C217 H18 108.2 1_555 1_555 1_555 yes
C218 C217 H19 108.2 1_555 1_555 1_555 yes
H18 C217 H19 109.5 1_555 1_555 1_555 yes
C217 C218 H20 109.5 1_555 1_555 1_555 yes
C217 C218 H21 109.5 1_555 1_555 1_555 yes
C217 C218 H22 109.5 1_555 1_555 1_555 yes
H20 C218 H21 109.5 1_555 1_555 1_555 yes
H20 C218 H22 109.5 1_555 1_555 1_555 yes
H21 C218 H22 109.5 1_555 1_555 1_555 yes
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
Cu1 Fe1 2.648(1) 1_555 1_555 yes
Cu1 Fe3 2.577(1) 1_555 1_555 yes
Cu1 Fe4 2.614(1) 1_555 1_555 yes
Cu1 N1 1.939(3) 1_555 1_555 yes
Cu1 C 1.887(3) 1_555 1_555 yes
Fe1 Fe2 2.528(1) 1_555 1_555 yes
Fe1 Fe3 2.690(1) 1_555 1_555 yes
Fe1 Fe4 2.690(1) 1_555 1_555 yes
Fe1 C 1.984(2) 1_555 1_555 yes
Fe1 C1 1.749(3) 1_555 1_555 yes
Fe1 C2 1.746(5) 1_555 1_555 yes
Fe1 C3 1.756(4) 1_555 1_555 yes
Fe2 Fe3 2.673(1) 1_555 1_555 yes
Fe2 Fe4 2.677(1) 1_555 1_555 yes
Fe2 C 1.926(3) 1_555 1_555 yes
Fe2 C4 1.763(3) 1_555 1_555 yes
Fe2 C5 1.779(3) 1_555 1_555 yes
Fe2 C6 1.772(3) 1_555 1_555 yes
Fe3 C 1.823(3) 1_555 1_555 yes
Fe3 C7 1.776(3) 1_555 1_555 yes
Fe3 C8 1.760(4) 1_555 1_555 yes
Fe3 C9 1.803(4) 1_555 1_555 yes
Fe4 C 1.817(3) 1_555 1_555 yes
Fe4 C10 1.770(4) 1_555 1_555 yes
Fe4 C11 1.767(3) 1_555 1_555 yes
Fe4 C12 1.807(3) 1_555 1_555 yes
O1 C1 1.156(4) 1_555 1_555 yes
O2 C2 1.145(6) 1_555 1_555 yes
O3 C3 1.154(4) 1_555 1_555 yes
O4 C4 1.145(4) 1_555 1_555 yes
O5 C5 1.146(4) 1_555 1_555 yes
O6 C6 1.142(4) 1_555 1_555 yes
O7 C7 1.141(4) 1_555 1_555 yes
O8 C8 1.160(4) 1_555 1_555 yes
O9 C9 1.132(5) 1_555 1_555 yes
O10 C10 1.151(4) 1_555 1_555 yes
O11 C11 1.147(4) 1_555 1_555 yes
O12 C12 1.143(4) 1_555 1_555 yes
N1 C13 1.330(4) 1_555 1_555 yes
N1 C14 1.347(4) 1_555 1_555 yes
N2 C211 1.531(5) 1_555 1_555 yes
N2 C213 1.519(5) 1_555 1_555 yes
N2 C215 1.495(5) 1_555 1_555 yes
N2 C217 1.493(5) 1_555 1_555 yes
C13 C14 1.379(5) 1_555 2_565 yes
C13 H1 0.971 1_555 1_555 yes
C14 H2 0.965 1_555 1_555 yes
C211 C212 1.552(6) 1_555 1_555 yes
C211 H3 0.970 1_555 1_555 yes
C211 H4 0.970 1_555 1_555 yes
C212 H5 0.970 1_555 1_555 yes
C212 H6 0.970 1_555 1_555 yes
C212 H7 0.970 1_555 1_555 yes
C213 C214 1.508(7) 1_555 1_555 yes
C213 H8 0.970 1_555 1_555 yes
C213 H9 0.970 1_555 1_555 yes
C214 H10 0.970 1_555 1_555 yes
C214 H11 0.970 1_555 1_555 yes
C214 H12 0.970 1_555 1_555 yes
C215 C216 1.524(6) 1_555 1_555 yes
C215 H13 0.970 1_555 1_555 yes
C215 H14 0.970 1_555 1_555 yes
C216 H15 0.970 1_555 1_555 yes
C216 H16 0.970 1_555 1_555 yes
C216 H17 0.970 1_555 1_555 yes
C217 C218 1.554(7) 1_555 1_555 yes
C217 H18 0.970 1_555 1_555 yes
C217 H19 0.970 1_555 1_555 yes
C218 H20 0.970 1_555 1_555 yes
C218 H21 0.970 1_555 1_555 yes
C218 H22 0.970 1_555 1_555 yes
