#------------------------------------------------------------------------------
#$Date: 2016-02-21 01:03:34 +0100 (dom 21 de feb de 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/63/2236311.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2236311
loop_
_publ_author_name
'Kozachuk, Olesia V.'
'Rusanova, Julia A.'
'Nesterova, Oksana V.'
'Zubatyuk, Roman'
'Shishkin, Oleg V.'
_publ_section_title
;
 Tetrakis(μ₂-cyanido-κ²C:N)dicyanidotetrakis[tris(2-aminoethyl)amine-κ³N,N',N'',N''']tetracopper(II)iron(II)
 bis[pentacyanidonitrosoferrate(II)] hexahydrate
;
_journal_coeditor_code           HG5241
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1266
_journal_page_last               m1267
_journal_paper_doi               10.1107/S1600536812038251
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Cu4 Fe (C N)6 (C6 H18 N4)4] [Fe (C N)5 (N O)]2 , 6H2 O'
_chemical_formula_moiety
'C30 H72 Cu4 Fe N22 4+, 2(C5 Fe N6 O 2-) , 6(H2 O)'
_chemical_formula_sum            'C40 H84 Cu4 Fe3 N34 O8'
_chemical_formula_weight         1591.16
_chemical_name_systematic
;
Tetrakis(μ₂-cyanido-κ²C:N)dicyanidotetrakis[tris(2-
aminoethyl)amine-
κ³N,N',N'',N''']tetracopper(II)iron(II)
bis[pentacyanidonitrosoferrate(II)] hexahydrate
;
_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
_cell_angle_alpha                114.879(3)
_cell_angle_beta                 94.021(2)
_cell_angle_gamma                98.909(2)
_cell_formula_units_Z            1
_cell_length_a                   7.9270(2)
_cell_length_b                   14.9656(4)
_cell_length_c                   17.5565(4)
_cell_measurement_reflns_used    6786
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.2727
_cell_measurement_theta_min      2.9256
_cell_volume                     1845.30(10)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2011)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'Agilent Xcalibur Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32856
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.34
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    1.77
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Agilent, 2011), based on expressions derived by Clark &
Reid
(1995)]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.2434
_exptl_crystal_size_mid          0.1656
_exptl_crystal_size_min          0.0606
_refine_diff_density_max         1.489
_refine_diff_density_min         -0.679
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         9691
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0690P)²+0.5531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                6403
_reflns_number_total             9691
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5241.cif
_cod_data_source_block           I
_cod_original_cell_volume        1845.30(8)
_cod_database_code               2236311
_cod_database_fobs_code          2236311
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.83068(6) 0.02273(3) 0.26993(3) 0.04262(13) Uani d . 1 1 . .
Cu Cu2 0.68711(5) 0.27612(3) 0.05083(3) 0.03257(12) Uani d . 1 1 . .
Fe Fe1 1.0000 0.0000 0.0000 0.02668(15) Uani d S 1 2 . .
Fe Fe2 0.78985(6) 0.31396(4) 0.70855(3) 0.03349(13) Uani d . 1 1 . .
O O1 0.5468(4) 0.3216(3) 0.5890(2) 0.0744(10) Uani d . 1 1 . .
N N1 0.8551(6) -0.0065(3) 0.1535(2) 0.0769(14) Uani d . 1 1 . .
N N2 0.8147(5) 0.1677(2) 0.0138(3) 0.0627(11) Uani d . 1 1 . .
N N3 0.5695(3) 0.3970(2) 0.09740(16) 0.0278(6) Uani d . 1 1 . .
N N4 0.8633(3) 0.36876(18) 0.02108(17) 0.0292(6) Uani d . 1 1 . .
H H4A 0.9672 0.3874 0.0560 0.035 Uiso d R 1 1 . .
H H4B 0.8814 0.3352 -0.0342 0.035 Uiso d R 1 1 . .
N N5 0.6714(4) 0.2757(2) 0.1666(2) 0.0502(9) Uani d . 1 1 . .
H H5A 0.5783 0.2280 0.1624 0.060 Uiso d R 1 1 . .
H H5B 0.7700 0.2610 0.1854 0.060 Uiso d R 1 1 . .
N N6 0.4605(4) 0.2076(2) -0.0386(2) 0.0442(7) Uani d . 1 1 . .
H H6A 0.4803 0.2070 -0.0899 0.053 Uiso d R 1 1 . .
H H6B 0.4238 0.1425 -0.0468 0.053 Uiso d R 1 1 . .
N N7A 0.6581(10) -0.1254(6) -0.1190(5) 0.0476(17) Uani d P 0.50 1 A 1
N N7B 0.7260(11) -0.1575(5) -0.1417(5) 0.0470(18) Uani d P 0.50 1 A 2
N N8 0.8102(4) 0.0598(3) 0.39475(18) 0.0438(7) Uani d . 1 1 . .
N N9 0.6489(8) 0.1111(5) 0.2816(3) 0.121(2) Uani d . 1 1 . .
H H9A 0.6983 0.1717 0.2831 0.145 Uiso d R 1 1 . .
H H9B 0.5622 0.0788 0.2358 0.145 Uiso d R 1 1 . .
N N10 0.7714(5) -0.1240(3) 0.2548(2) 0.0542(9) Uani d . 1 1 . .
H H10A 0.6636 -0.1547 0.2232 0.065 Uiso d R 1 1 . .
H H10B 0.8504 -0.1594 0.2262 0.065 Uiso d R 1 1 . .
N N11 1.0936(5) 0.0862(3) 0.3185(3) 0.0710(12) Uani d . 1 1 . .
H H11A 1.1563 0.0364 0.3070 0.085 Uiso d R 1 1 . .
H H11B 1.1362 0.1267 0.2939 0.085 Uiso d R 1 1 . .
N N12 0.6481(4) 0.3192(3) 0.63731(19) 0.0453(8) Uani d . 1 1 . .
N N13 1.1119(4) 0.3383(3) 0.6248(2) 0.0517(8) Uani d . 1 1 . .
N N14 0.7410(4) 0.0827(2) 0.6234(2) 0.0461(8) Uani d . 1 1 . .
N N15 0.8897(4) 0.5446(2) 0.8145(2) 0.0436(7) Uani d . 1 1 . .
N N16 1.0233(4) 0.2910(2) 0.8445(2) 0.0420(7) Uani d . 1 1 . .
N N17 0.5320(4) 0.3039(2) 0.8294(2) 0.0447(7) Uani d . 1 1 . .
C C1 0.9050(6) -0.0063(2) 0.0941(2) 0.0467(10) Uani d . 1 1 . .
C C2 0.8901(5) 0.1067(3) 0.0100(3) 0.0428(9) Uani d . 1 1 . .
C C3 0.6980(4) 0.4860(2) 0.1070(2) 0.0313(7) Uani d . 1 1 . .
H H3A 0.7805 0.5103 0.1599 0.038 Uiso calc R 1 1 . .
H H3B 0.6382 0.5409 0.1111 0.038 Uiso calc R 1 1 . .
C C4 0.7947(5) 0.4587(2) 0.0318(2) 0.0336(7) Uani d . 1 1 . .
H H4C 0.7161 0.4445 -0.0201 0.040 Uiso calc R 1 1 . .
H H4D 0.8906 0.5151 0.0418 0.040 Uiso calc R 1 1 . .
C C5 0.5198(4) 0.4091(3) 0.1805(2) 0.0407(8) Uani d . 1 1 . .
H H5C 0.4037 0.3675 0.1717 0.049 Uiso calc R 1 1 . .
H H5D 0.5152 0.4803 0.2157 0.049 Uiso calc R 1 1 . .
C C6 0.6513(5) 0.3769(3) 0.2260(2) 0.0462(9) Uani d . 1 1 . .
H H6C 0.7634 0.4250 0.2432 0.055 Uiso calc R 1 1 . .
H H6D 0.6106 0.3754 0.2775 0.055 Uiso calc R 1 1 . .
C C7 0.4153(4) 0.3767(3) 0.0350(2) 0.0363(8) Uani d . 1 1 . .
H H7A 0.4504 0.3957 -0.0100 0.044 Uiso calc R 1 1 . .
H H7B 0.3324 0.4181 0.0638 0.044 Uiso calc R 1 1 . .
C C8 0.3297(4) 0.2676(3) -0.0041(3) 0.0443(9) Uani d . 1 1 . .
H H8A 0.2798 0.2502 0.0392 0.053 Uiso calc R 1 1 . .
H H8B 0.2351 0.2534 -0.0501 0.053 Uiso calc R 1 1 . .
C C9 0.8049(6) -0.0906(3) -0.0803(3) 0.0577(12) Uani d . 1 1 . .
C C10 0.7119(7) 0.1374(4) 0.4256(3) 0.0658(13) Uani d . 1 1 . .
H H10C 0.7899 0.2039 0.4460 0.079 Uiso calc R 1 1 . .
H H10D 0.6586 0.1349 0.4741 0.079 Uiso calc R 1 1 . .
C C11 0.5764(7) 0.1258(5) 0.3590(3) 0.0857(18) Uani d . 1 1 . .
H H11C 0.4838 0.0672 0.3476 0.103 Uiso calc R 1 1 . .
H H11D 0.5252 0.1865 0.3781 0.103 Uiso calc R 1 1 . .
C C12 0.7226(6) -0.0336(4) 0.3977(3) 0.0624(12) Uani d . 1 1 . .
H H12A 0.7497 -0.0275 0.4558 0.075 Uiso calc R 1 1 . .
H H12B 0.5961 -0.0410 0.3853 0.075 Uiso calc R 1 1 . .
C C13 0.7735(6) -0.1235(3) 0.3375(3) 0.0625(12) Uani d . 1 1 . .
H H13A 0.8911 -0.1259 0.3587 0.075 Uiso calc R 1 1 . .
H H13B 0.6932 -0.1840 0.3326 0.075 Uiso calc R 1 1 . .
C C14 0.9881(6) 0.0889(4) 0.4435(3) 0.0636(12) Uani d . 1 1 . .
H H14A 0.9855 0.1309 0.5044 0.076 Uiso calc R 1 1 . .
H H14B 1.0294 0.0277 0.4382 0.076 Uiso calc R 1 1 . .
C C15 1.1079(5) 0.1458(3) 0.4106(3) 0.0616(12) Uani d . 1 1 . .
H H15A 1.0771 0.2117 0.4232 0.074 Uiso calc R 1 1 . .
H H15B 1.2280 0.1578 0.4381 0.074 Uiso calc R 1 1 . .
C C16 0.9920(5) 0.3267(3) 0.6547(2) 0.0391(8) Uani d . 1 1 . .
C C17 0.7572(4) 0.1689(3) 0.6537(2) 0.0369(8) Uani d . 1 1 . .
C C18 0.8531(4) 0.4586(3) 0.7763(2) 0.0346(7) Uani d . 1 1 . .
C C19 0.9416(4) 0.3023(2) 0.7939(2) 0.0334(7) Uani d . 1 1 . .
C C20 0.6234(4) 0.3074(3) 0.7823(2) 0.0360(7) Uani d . 1 1 . .
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'
Cu Cu 0.3201 1.2651 '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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.0303
0 0 -1 0.0303
-1 0 0 0.0709
0 -1 1 0.1022
0 1 -1 0.0759
-1 -1 1 0.0814
2 -1 2 0.0490
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Cu1 N8 . . 177.60(14)
N1 Cu1 N9 . . 96.5(2)
N1 Cu1 N10 . . 97.96(14)
N1 Cu1 N11 . . 95.37(18)
N8 Cu1 N9 . . 82.80(16)
N8 Cu1 N10 . . 84.33(13)
N8 Cu1 N11 . . 83.12(14)
N9 Cu1 N10 . . 123.4(2)
N9 Cu1 N11 . . 121.7(2)
N10 Cu1 N11 . . 110.89(16)
N2 Cu2 N3 . . 175.37(15)
N2 Cu2 N4 . . 93.44(12)
N2 Cu2 N5 . . 93.31(16)
N2 Cu2 N6 . . 100.50(15)
N3 Cu2 N4 . . 84.67(10)
N3 Cu2 N6 . . 84.13(11)
N4 Cu2 N6 . . 113.41(11)
N5 Cu2 N3 . . 84.58(12)
N5 Cu2 N4 . . 128.10(12)
N5 Cu2 N6 . . 115.70(13)
C1 Fe1 C1 2_755 . 179.9990(10)
C1 Fe1 C9 2_755 2_755 93.61(18)
C1 Fe1 C9 . 2_755 86.39(18)
C1 Fe1 C9 2_755 . 86.39(18)
C1 Fe1 C9 . . 93.61(18)
C2 Fe1 C1 . 2_755 89.62(16)
C2 Fe1 C1 2_755 . 89.62(16)
C2 Fe1 C1 2_755 2_755 90.38(16)
C2 Fe1 C1 . . 90.38(16)
C2 Fe1 C2 2_755 . 180.0
C2 Fe1 C9 . . 88.17(19)
C2 Fe1 C9 2_755 2_755 88.17(19)
C2 Fe1 C9 . 2_755 91.83(19)
C2 Fe1 C9 2_755 . 91.83(19)
C9 Fe1 C9 2_755 . 180.0
N12 Fe2 C16 . . 97.01(15)
N12 Fe2 C17 . . 94.65(16)
N12 Fe2 C18 . . 94.85(15)
N12 Fe2 C19 . . 175.76(15)
N12 Fe2 C20 . . 94.57(15)
C17 Fe2 C16 . . 91.02(14)
C17 Fe2 C18 . . 170.45(15)
C17 Fe2 C19 . . 83.43(14)
C18 Fe2 C16 . . 86.88(14)
C19 Fe2 C16 . . 86.82(14)
C19 Fe2 C18 . . 87.15(14)
C20 Fe2 C16 . . 168.06(15)
C20 Fe2 C17 . . 90.94(14)
C20 Fe2 C18 . . 89.25(14)
C20 Fe2 C19 . . 81.71(14)
C1 N1 Cu1 . . 163.4(4)
C2 N2 Cu2 . . 165.0(4)
C3 N3 Cu2 . . 106.62(17)
C5 N3 Cu2 . . 108.6(2)
C5 N3 C3 . . 111.1(3)
C5 N3 C7 . . 111.1(2)
C7 N3 Cu2 . . 107.8(2)
C7 N3 C3 . . 111.4(2)
Cu2 N4 H4A . . 110.1
Cu2 N4 H4B . . 109.8
H4A N4 H4B . . 108.3
C4 N4 Cu2 . . 108.82(19)
C4 N4 H4A . . 109.9
C4 N4 H4B . . 109.8
Cu2 N5 H5A . . 110.1
Cu2 N5 H5B . . 110.2
H5A N5 H5B . . 108.6
C6 N5 Cu2 . . 107.3(2)
C6 N5 H5A . . 110.4
C6 N5 H5B . . 110.2
Cu2 N6 H6A . . 110.3
Cu2 N6 H6B . . 110.4
H6A N6 H6B . . 108.6
C8 N6 Cu2 . . 106.8(2)
C8 N6 H6A . . 110.3
C8 N6 H6B . . 110.4
C10 N8 Cu1 . . 109.5(3)
C10 N8 C12 . . 111.4(3)
C10 N8 C14 . . 113.5(3)
C12 N8 Cu1 . . 106.4(2)
C12 N8 C14 . . 107.3(3)
C14 N8 Cu1 . . 108.5(3)
Cu1 N9 H9A . . 110.5
Cu1 N9 H9B . . 109.6
H9A N9 H9B . . 108.4
C11 N9 Cu1 . . 108.1(3)
C11 N9 H9A . . 111.0
C11 N9 H9B . . 109.1
Cu1 N10 H10A . . 109.5
Cu1 N10 H10B . . 109.9
H10A N10 H10B . . 108.3
C13 N10 Cu1 . . 109.2(3)
C13 N10 H10A . . 109.8
C13 N10 H10B . . 110.2
Cu1 N11 H11A . . 110.3
Cu1 N11 H11B . . 110.1
H11A N11 H11B . . 108.5
C15 N11 Cu1 . . 107.9(3)
C15 N11 H11A . . 110.0
C15 N11 H11B . . 110.0
O1 N12 Fe2 . . 178.1(3)
N1 C1 Fe1 . . 176.5(4)
N2 C2 Fe1 . . 176.1(4)
N3 C3 H3A . . 109.6
N3 C3 H3B . . 109.6
N3 C3 C4 . . 110.2(3)
H3A C3 H3B . . 108.1
C4 C3 H3A . . 109.6
C4 C3 H3B . . 109.6
N4 C4 C3 . . 108.1(2)
N4 C4 H4C . . 110.1
N4 C4 H4D . . 110.1
C3 C4 H4C . . 110.1
C3 C4 H4D . . 110.1
H4C C4 H4D . . 108.4
N3 C5 H5C . . 109.7
N3 C5 H5D . . 109.7
N3 C5 C6 . . 109.6(3)
H5C C5 H5D . . 108.2
C6 C5 H5C . . 109.7
C6 C5 H5D . . 109.7
N5 C6 C5 . . 107.7(3)
N5 C6 H6C . . 110.2
N5 C6 H6D . . 110.2
C5 C6 H6C . . 110.2
C5 C6 H6D . . 110.2
H6C C6 H6D . . 108.5
N3 C7 H7A . . 109.5
N3 C7 H7B . . 109.5
N3 C7 C8 . . 110.7(3)
H7A C7 H7B . . 108.1
C8 C7 H7A . . 109.5
C8 C7 H7B . . 109.5
N6 C8 C7 . . 108.2(3)
N6 C8 H8A . . 110.0
N6 C8 H8B . . 110.0
C7 C8 H8A . . 110.0
C7 C8 H8B . . 110.0
H8A C8 H8B . . 108.4
N7A C9 Fe1 . . 161.2(6)
N7B C9 Fe1 . . 159.4(6)
N8 C10 H10C . . 109.4
N8 C10 H10D . . 109.4
N8 C10 C11 . . 111.2(4)
H10C C10 H10D . . 108.0
C11 C10 H10C . . 109.4
C11 C10 H10D . . 109.4
N9 C11 C10 . . 109.9(4)
N9 C11 H11C . . 109.7
N9 C11 H11D . . 109.7
C10 C11 H11C . . 109.7
C10 C11 H11D . . 109.7
H11C C11 H11D . . 108.2
N8 C12 H12A . . 109.0
N8 C12 H12B . . 109.0
H12A C12 H12B . . 107.8
C13 C12 N8 . . 113.0(4)
C13 C12 H12A . . 109.0
C13 C12 H12B . . 109.0
N10 C13 C12 . . 110.8(4)
N10 C13 H13A . . 109.5
N10 C13 H13B . . 109.5
C12 C13 H13A . . 109.5
C12 C13 H13B . . 109.5
H13A C13 H13B . . 108.1
N8 C14 H14A . . 109.6
N8 C14 H14B . . 109.6
H14A C14 H14B . . 108.1
C15 C14 N8 . . 110.1(4)
C15 C14 H14A . . 109.6
C15 C14 H14B . . 109.6
N11 C15 C14 . . 108.2(4)
N11 C15 H15A . . 110.1
N11 C15 H15B . . 110.1
C14 C15 H15A . . 110.1
C14 C15 H15B . . 110.1
H15A C15 H15B . . 108.4
N13 C16 Fe2 . . 177.2(3)
N14 C17 Fe2 . . 177.7(3)
N15 C18 Fe2 . . 178.3(3)
N16 C19 Fe2 . . 175.7(3)
N17 C20 Fe2 . . 176.2(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Cu1 N1 . 1.932(3)
Cu1 N8 . 2.047(3)
Cu1 N9 . 2.066(5)
Cu1 N10 . 2.071(3)
Cu1 N11 . 2.105(4)
Cu2 N2 . 1.947(3)
Cu2 N3 . 2.048(2)
Cu2 N4 . 2.064(3)
Cu2 N5 . 2.047(3)
Cu2 N6 . 2.103(3)
Fe1 C1 . 1.895(4)
Fe1 C1 2_755 1.895(4)
Fe1 C2 2_755 1.886(3)
Fe1 C2 . 1.886(3)
Fe1 C9 . 1.912(4)
Fe1 C9 2_755 1.912(4)
Fe2 N12 . 1.657(3)
Fe2 C16 . 1.941(4)
Fe2 C17 . 1.934(4)
Fe2 C18 . 1.941(4)
Fe2 C19 . 1.938(4)
Fe2 C20 . 1.933(4)
O1 N12 . 1.141(4)
N1 C1 . 1.143(5)
N2 C2 . 1.148(4)
N3 C3 . 1.486(4)
N3 C5 . 1.482(4)
N3 C7 . 1.484(4)
N4 H4A . 0.9201
N4 H4B . 0.9194
N4 C4 . 1.473(4)
N5 H5A . 0.9190
N5 H5B . 0.9201
N5 C6 . 1.475(5)
N6 H6A . 0.9211
N6 H6B . 0.9194
N6 C8 . 1.472(5)
N7A C9 . 1.221(8)
N7B C9 . 1.165(9)
N8 C10 . 1.436(5)
N8 C12 . 1.484(6)
N8 C14 . 1.496(5)
N9 H9A . 0.9191
N9 H9B . 0.9194
N9 C11 . 1.456(7)
N10 H10A . 0.9201
N10 H10B . 0.9207
N10 C13 . 1.448(5)
N11 H11A . 0.9196
N11 H11B . 0.9194
N11 C15 . 1.468(6)
N13 C16 . 1.142(4)
N14 C17 . 1.152(5)
N15 C18 . 1.149(4)
N16 C19 . 1.149(4)
N17 C20 . 1.148(4)
C3 H3A . 0.9900
C3 H3B . 0.9900
C3 C4 . 1.511(4)
C4 H4C . 0.9900
C4 H4D . 0.9900
C5 H5C . 0.9900
C5 H5D . 0.9900
C5 C6 . 1.523(5)
C6 H6C . 0.9900
C6 H6D . 0.9900
C7 H7A . 0.9900
C7 H7B . 0.9900
C7 C8 . 1.498(5)
C8 H8A . 0.9900
C8 H8B . 0.9900
C10 H10C . 0.9900
C10 H10D . 0.9900
C10 C11 . 1.464(7)
C11 H11C . 0.9900
C11 H11D . 0.9900
C12 H12A . 0.9900
C12 H12B . 0.9900
C12 C13 . 1.456(7)
C13 H13A . 0.9900
C13 H13B . 0.9900
C14 H14A . 0.9900
C14 H14B . 0.9900
C14 C15 . 1.484(7)
C15 H15A . 0.9900
C15 H15B . 0.9900
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N4 H4A N15 2_766 0.92 2.20 3.020(4) 149
N4 H4B N16 1_554 0.92 2.37 3.248(4) 159
N5 H5A N7A 2_655 0.92 2.09 2.979(9) 162
N5 H5A N7B 2_655 0.92 2.41 3.267(9) 154
N6 H6A N17 1_554 0.92 2.43 3.242(5) 147
N10 H10A N17 2_656 0.92 2.29 3.060(5) 141
N10 H10B N16 2_756 0.92 2.27 3.151(5) 160
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion
Cu1 N8 C10 C11 . 34.4(5)
Cu1 N8 C12 C13 . 36.7(4)
Cu1 N8 C14 C15 . 37.6(4)
Cu1 N9 C11 C10 . 37.7(6)
Cu1 N10 C13 C12 . 30.9(4)
Cu1 N11 C15 C14 . 40.9(4)
Cu2 N3 C3 C4 . 41.0(3)
Cu2 N3 C5 C6 . 32.9(4)
Cu2 N3 C7 C8 . 37.1(3)
Cu2 N4 C4 C3 . 36.1(3)
Cu2 N5 C6 C5 . 43.9(3)
Cu2 N6 C8 C7 . 41.1(3)
N1 Cu1 N9 C11 . 167.2(5)
N1 Cu1 N10 C13 . 170.8(3)
N1 Cu1 N11 C15 . 161.8(3)
N2 Cu2 N4 C4 . 173.0(2)
N2 Cu2 N5 C6 . 154.9(3)
N2 Cu2 N6 C8 . 163.0(2)
N3 Cu2 N4 C4 . -11.3(2)
N3 Cu2 N5 C6 . -20.9(2)
N3 Cu2 N6 C8 . -17.0(2)
N3 C3 C4 N4 . -52.2(3)
N3 C5 C6 N5 . -51.7(4)
N3 C7 C8 N6 . -53.4(4)
N4 Cu2 N2 C2 . 121.7(13)
N4 Cu2 N3 C3 . -16.2(2)
N4 Cu2 N3 C5 . -136.0(2)
N4 Cu2 N3 C7 . 103.6(2)
N4 Cu2 N5 C6 . 57.9(3)
N4 Cu2 N6 C8 . -98.5(2)
N5 Cu2 N2 C2 . -6.9(13)
N5 Cu2 N3 C3 . 113.0(2)
N5 Cu2 N3 C5 . -6.8(2)
N5 Cu2 N3 C7 . -127.3(2)
N5 Cu2 N4 C4 . -90.1(2)
N5 Cu2 N6 C8 . 64.1(2)
N6 Cu2 N2 C2 . -123.8(13)
N6 Cu2 N3 C3 . -130.4(2)
N6 Cu2 N3 C5 . 109.8(2)
N6 Cu2 N3 C7 . -10.7(2)
N6 Cu2 N4 C4 . 70.0(2)
N6 Cu2 N5 C6 . -101.8(2)
N8 Cu1 N9 C11 . -15.1(4)
N8 Cu1 N10 C13 . -8.5(3)
N8 Cu1 N11 C15 . -16.3(3)
N8 C10 C11 N9 . -48.8(7)
N8 C12 C13 N10 . -46.3(5)
N8 C14 C15 N11 . -52.9(5)
N9 Cu1 N1 C1 . 101.8(15)
N9 Cu1 N8 C10 . -10.3(4)
N9 Cu1 N8 C12 . 110.2(3)
N9 Cu1 N8 C14 . -134.6(3)
N9 Cu1 N10 C13 . -86.0(3)
N9 Cu1 N11 C15 . 60.8(4)
N10 Cu1 N1 C1 . -133.0(15)
N10 Cu1 N8 C10 . -135.1(3)
N10 Cu1 N8 C12 . -14.6(3)
N10 Cu1 N8 C14 . 100.6(3)
N10 Cu1 N9 C11 . 63.2(5)
N10 Cu1 N11 C15 . -97.6(3)
N11 Cu1 N1 C1 . -21.0(15)
N11 Cu1 N8 C10 . 113.0(3)
N11 Cu1 N8 C12 . -126.5(3)
N11 Cu1 N8 C14 . -11.3(3)
N11 Cu1 N9 C11 . -92.4(5)
N11 Cu1 N10 C13 . 71.9(3)
C1 Fe1 C9 N7A 2_755 -113.6(14)
C1 Fe1 C9 N7A . 66.4(14)
C1 Fe1 C9 N7B . -134.4(13)
C1 Fe1 C9 N7B 2_755 45.6(13)
C2 Fe1 C9 N7A . -23.9(14)
C2 Fe1 C9 N7A 2_755 156.1(14)
C2 Fe1 C9 N7B 2_755 -44.6(13)
C2 Fe1 C9 N7B . 135.4(13)
C3 N3 C5 C6 . -84.1(3)
C3 N3 C7 C8 . 153.8(3)
C5 N3 C3 C4 . 159.2(3)
C5 N3 C7 C8 . -81.8(3)
C7 N3 C3 C4 . -76.4(3)
C7 N3 C5 C6 . 151.3(3)
C10 N8 C12 C13 . 156.0(4)
C10 N8 C14 C15 . -84.3(4)
C12 N8 C10 C11 . -83.0(5)
C12 N8 C14 C15 . 152.2(4)
C14 N8 C10 C11 . 155.7(5)
C14 N8 C12 C13 . -79.2(4)
