#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:26:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179328 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/25/4322511.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_4322511
loop_
_publ_author_name
'Hiroki Oshio'
'Osamu Tamada'
'Hironori Onodera'
'Tasuku Ito'
'Tadaaki Ikoma'
'Shozo Tero-Kubota'
_publ_section_title
;
 Cyanide-Bridged Iron-Copper Molecular Squares with Doublet and Quintet
 Spin Ground States
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5686
_journal_page_last               5689
_journal_paper_doi               10.1021/ic990617l
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C70 H66 Cl6 Cu2 F36 Fe2 N20 P6'
_chemical_formula_weight         2508.73
_chemical_name_systematic        '[Fe2Cu2(CN)4(bpy)6](PF6)6'
_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
_cell_angle_alpha                102.58(3)
_cell_angle_beta                 107.19(4)
_cell_angle_gamma                75.08(4)
_cell_formula_units_Z            1
_cell_length_a                   14.472(9)
_cell_length_b                   15.310(6)
_cell_length_c                   12.523(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    213
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      12.5
_cell_volume                     2531(2)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_molecular_graphics    Xtal
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213
_diffrn_measurement_device       Rigagku5R
_diffrn_measurement_method       '2θ/ω scans '
_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  0.0136
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12083
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.04
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       tablet
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.321
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.019
_refine_ls_goodness_of_fit_obs   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         11570
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_obs          0.0541
_refine_ls_shift/esd_max         0.096
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0847P)²+2.2356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1659
_refine_ls_wR_factor_obs         0.1368
_reflns_number_observed          7895
_reflns_number_total             11622
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990617l_2.cif
_cod_data_source_block           fe3cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+2.2356P] 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^)+(0.0847P)^2^+2.2356P] 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        2531.2(20)
_cod_database_code               4322511
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu Cu 0.29757(3) 0.66633(3) 0.60029(4) 0.02504(12) Uani 1 d . .
Fe Fe 0.33143(3) 0.42428(3) 0.26197(4) 0.02036(12) Uani 1 d . .
Cl1 Cl -0.1522(2) 0.7959(2) 0.2982(2) 0.1419(11) Uani 1 d . .
Cl2 Cl 0.03984(15) 0.8358(2) 0.3918(2) 0.1017(7) Uani 1 d . .
Cl3 Cl -0.1243(2) 0.9796(2) 0.3233(3) 0.1433(11) Uani 1 d . .
P1 P 0.27332(8) 0.48077(8) 0.76854(9) 0.0364(2) Uani 1 d . .
P2 P 0.07292(8) 0.18905(8) 0.03720(10) 0.0384(2) Uani 1 d . .
P3 P 0.53511(9) 0.10935(8) -0.24368(10) 0.0401(3) Uani 1 d . .
F1 F 0.1948(4) 0.4715(5) 0.6538(5) 0.167(3) Uani 1 d . .
F2 F 0.3568(3) 0.4851(4) 0.8809(3) 0.112(2) Uani 1 d . .
F3 F 0.3364(5) 0.3823(3) 0.7415(4) 0.144(2) Uani 1 d . .
F4 F 0.2134(5) 0.5772(3) 0.7922(5) 0.167(3) Uani 1 d . .
F5 F 0.2182(3) 0.4474(6) 0.8334(7) 0.216(4) Uani 1 d . .
F6 F 0.3286(3) 0.5153(4) 0.7037(5) 0.127(2) Uani 1 d . .
F7 F 0.1350(2) 0.1904(2) 0.1660(3) 0.0700(9) Uani 1 d . .
F8 F 0.0062(3) 0.1937(2) -0.0892(2) 0.0682(9) Uani 1 d . .
F9 F 0.1562(2) 0.1130(2) -0.0052(4) 0.0797(11) Uani 1 d . .
F10 F -0.0126(2) 0.2665(2) 0.0791(3) 0.0577(7) Uani 1 d . .
F11 F 0.0209(2) 0.1119(2) 0.0482(3) 0.0660(8) Uani 1 d . .
F12 F 0.1234(2) 0.2669(2) 0.0264(2) 0.0508(7) Uani 1 d . .
F13 F 0.5328(2) 0.0370(2) -0.3567(2) 0.0588(8) Uani 1 d . .
F14 F 0.5380(2) 0.1814(2) -0.1298(2) 0.0617(8) Uani 1 d . .
F15 F 0.6475(2) 0.0653(3) -0.1984(4) 0.107(2) Uani 1 d . .
F16 F 0.4207(2) 0.1492(2) -0.2867(3) 0.0674(9) Uani 1 d . .
F17 F 0.5076(3) 0.0381(2) -0.1876(3) 0.0716(9) Uani 1 d . .
F18 F 0.5599(4) 0.1791(2) -0.3011(3) 0.0986(14) Uani 1 d . .
N1 N 0.3117(2) 0.5735(2) 0.4666(3) 0.0287(7) Uani 1 d . .
N2 N 0.5567(2) 0.3622(2) 0.3414(3) 0.0284(6) Uani 1 d . .
N3 N 0.1865(2) 0.4652(2) 0.2064(2) 0.0237(6) Uani 1 d . .
N4 N 0.3320(2) 0.5227(2) 0.1841(2) 0.0246(6) Uani 1 d . .
N5 N 0.3292(2) 0.3252(2) 0.3379(2) 0.0240(6) Uani 1 d . .
N6 N 0.3358(2) 0.3242(2) 0.1339(2) 0.0236(6) Uani 1 d . .
N7 N 0.1534(2) 0.6719(2) 0.5744(3) 0.0325(7) Uani 1 d . .
N8 N 0.2742(3) 0.7570(2) 0.7350(3) 0.0360(8) Uani 1 d . .
N9 N 0.2944(3) 0.7867(3) 0.5163(4) 0.0514(10) Uani 1 d . .
N10 N 0.1546(5) 1.0656(5) 0.3867(5) 0.094(2) Uani 1 d . .
C1 C 0.3250(2) 0.5180(2) 0.3922(3) 0.0243(7) Uani 1 d . .
C2 C 0.4733(3) 0.3889(2) 0.3143(3) 0.0254(7) Uani 1 d . .
C3 C 0.1168(3) 0.4287(3) 0.2212(3) 0.0295(8) Uani 1 d . .
H3 H 0.1358(3) 0.3746(3) 0.2516(3) 0.035 Uiso 1 calc R .
C4 C 0.0181(3) 0.4692(3) 0.1925(4) 0.0360(9) Uani 1 d . .
H4 H -0.0289(3) 0.4428(3) 0.2034(4) 0.043 Uiso 1 calc R .
C5 C -0.0105(3) 0.5493(3) 0.1477(4) 0.0443(10) Uani 1 d . .
H5 H -0.0767(3) 0.5785(3) 0.1301(4) 0.053 Uiso 1 calc R .
C6 C 0.0605(3) 0.5863(3) 0.1289(4) 0.0396(10) Uani 1 d . .
H6 H 0.0420(3) 0.6394(3) 0.0966(4) 0.048 Uiso 1 calc R .
C7 C 0.1590(3) 0.5431(2) 0.1588(3) 0.0280(7) Uani 1 d . .
C8 C 0.2415(3) 0.5741(2) 0.1446(3) 0.0274(7) Uani 1 d . .
C9 C 0.2316(3) 0.6504(3) 0.0956(4) 0.0391(10) Uani 1 d . .
H9 H 0.1692(3) 0.6849(3) 0.0679(4) 0.047 Uiso 1 calc R .
C10 C 0.3138(3) 0.6745(3) 0.0885(4) 0.0450(11) Uani 1 d . .
H10 H 0.3078(3) 0.7257(3) 0.0565(4) 0.054 Uiso 1 calc R .
C11 C 0.4060(3) 0.6221(3) 0.1291(4) 0.0401(10) Uani 1 d . .
H11 H 0.4627(3) 0.6374(3) 0.1244(4) 0.048 Uiso 1 calc R .
C12 C 0.4127(3) 0.5473(3) 0.1763(3) 0.0327(8) Uani 1 d . .
H12 H 0.4749(3) 0.5123(3) 0.2039(3) 0.039 Uiso 1 calc R .
C13 C 0.3260(3) 0.3329(3) 0.4463(3) 0.0326(8) Uani 1 d . .
H13 H 0.3175(3) 0.3909(3) 0.4889(3) 0.039 Uiso 1 calc R .
C14 C 0.3346(3) 0.2592(3) 0.4957(4) 0.0396(9) Uani 1 d . .
H14 H 0.3318(3) 0.2669(3) 0.5705(4) 0.047 Uiso 1 calc R .
C15 C 0.3478(3) 0.1724(3) 0.4326(4) 0.0420(10) Uani 1 d . .
H15 H 0.3545(3) 0.1211(3) 0.4648(4) 0.050 Uiso 1 calc R .
C16 C 0.3507(3) 0.1632(3) 0.3212(4) 0.0367(9) Uani 1 d . .
H16 H 0.3586(3) 0.1056(3) 0.2774(4) 0.044 Uiso 1 calc R .
C17 C 0.3417(3) 0.2407(2) 0.2752(3) 0.0254(7) Uani 1 d . .
C18 C 0.3460(3) 0.2401(2) 0.1597(3) 0.0257(7) Uani 1 d . .
C19 C 0.3581(3) 0.1621(3) 0.0799(3) 0.0356(9) Uani 1 d . .
H19 H 0.3659(3) 0.1046(3) 0.0986(3) 0.043 Uiso 1 calc R .
C20 C 0.3584(3) 0.1709(3) -0.0270(4) 0.0431(10) Uani 1 d . .
H20 H 0.3671(3) 0.1193(3) -0.0811(4) 0.052 Uiso 1 calc R .
C21 C 0.3455(3) 0.2572(3) -0.0535(3) 0.0385(9) Uani 1 d . .
H21 H 0.3440(3) 0.2642(3) -0.1260(3) 0.046 Uiso 1 calc R .
C22 C 0.3352(3) 0.3324(3) 0.0288(3) 0.0302(8) Uani 1 d . .
H22 H 0.3275(3) 0.3903(3) 0.0113(3) 0.036 Uiso 1 calc R .
C23 C 0.0973(3) 0.6224(3) 0.4915(4) 0.0436(10) Uani 1 d . .
H23 H 0.1259(3) 0.5818(3) 0.4375(4) 0.052 Uiso 1 calc R .
C24 C -0.0008(3) 0.6293(4) 0.4832(5) 0.063(2) Uani 1 d . .
H24 H -0.0382(3) 0.5943(4) 0.4242(5) 0.076 Uiso 1 calc R .
C25 C -0.0431(4) 0.6886(5) 0.5633(6) 0.072(2) Uani 1 d . .
H25 H -0.1096(4) 0.6945(5) 0.5590(6) 0.087 Uiso 1 calc R .
C26 C 0.0139(4) 0.7390(4) 0.6497(5) 0.063(2) Uani 1 d . .
H26 H -0.0136(4) 0.7792(4) 0.7049(5) 0.076 Uiso 1 calc R .
C27 C 0.1130(3) 0.7296(3) 0.6540(4) 0.0412(10) Uani 1 d . .
C28 C 0.1806(3) 0.7801(3) 0.7428(4) 0.0407(10) Uani 1 d . .
C29 C 0.1521(5) 0.8479(4) 0.8285(5) 0.064(2) Uani 1 d . .
H29 H 0.0868(5) 0.8637(4) 0.8335(5) 0.076 Uiso 1 calc R .
C30 C 0.2235(6) 0.8911(4) 0.9056(5) 0.078(2) Uani 1 d . .
H30 H 0.2064(6) 0.9365(4) 0.9633(5) 0.094 Uiso 1 calc R .
C31 C 0.3179(6) 0.8673(4) 0.8969(4) 0.070(2) Uani 1 d . .
H31 H 0.3659(6) 0.8964(4) 0.9482(4) 0.083 Uiso 1 calc R .
C32 C 0.3427(4) 0.7991(3) 0.8110(4) 0.0513(12) Uani 1 d . .
H32 H 0.4079(4) 0.7822(3) 0.8058(4) 0.062 Uiso 1 calc R .
C33 C 0.3230(3) 0.8507(3) 0.5263(4) 0.0455(11) Uani 1 d . .
C34 C 0.3587(5) 0.9352(4) 0.5430(6) 0.075(2) Uani 1 d . .
C35 C 0.1326(6) 0.9450(6) 0.2040(6) 0.090(2) Uani 1 d . .
C36 C 0.1439(4) 1.0126(5) 0.3055(5) 0.0648(15) Uani 1 d . .
C37 C -0.0853(6) 0.8784(5) 0.3801(6) 0.087(2) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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'
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
N1 Cu N2 88.52(13) . 2_666 ?
N1 Cu N8 175.69(14) . . ?
N2 Cu N8 94.88(14) 2_666 . ?
N1 Cu N7 94.64(14) . . ?
N2 Cu N7 163.10(13) 2_666 . ?
N8 Cu N7 81.3(2) . . ?
N1 Cu N9 94.65(15) . . ?
N2 Cu N9 94.94(15) 2_666 . ?
N8 Cu N9 87.71(15) . . ?
N7 Cu N9 101.34(15) . . ?
C1 Fe C2 91.75(15) . . ?
C1 Fe N6 176.62(13) . . ?
C2 Fe N6 88.77(14) . . ?
C1 Fe N4 85.87(14) . . ?
C2 Fe N4 95.78(14) . . ?
N6 Fe N4 97.40(12) . . ?
C1 Fe N5 94.71(14) . . ?
C2 Fe N5 84.87(14) . . ?
N6 Fe N5 82.00(13) . . ?
N4 Fe N5 179.12(12) . . ?
C1 Fe N3 87.64(14) . . ?
C2 Fe N3 177.62(13) . . ?
N6 Fe N3 91.97(12) . . ?
N4 Fe N3 81.88(13) . . ?
N5 Fe N3 97.48(13) . . ?
F4 P1 F5 89.0(4) . . ?
F4 P1 F6 90.5(3) . . ?
F5 P1 F6 179.5(4) . . ?
F4 P1 F1 86.3(4) . . ?
F5 P1 F1 95.1(4) . . ?
F6 P1 F1 85.1(3) . . ?
F4 P1 F2 97.0(4) . . ?
F5 P1 F2 86.2(3) . . ?
F6 P1 F2 93.7(3) . . ?
F1 P1 F2 176.5(4) . . ?
F4 P1 F3 178.2(3) . . ?
F5 P1 F3 92.7(4) . . ?
F6 P1 F3 87.8(3) . . ?
F1 P1 F3 93.2(4) . . ?
F2 P1 F3 83.4(3) . . ?
F9 P2 F12 90.4(2) . . ?
F9 P2 F8 91.7(2) . . ?
F12 P2 F8 89.4(2) . . ?
F9 P2 F7 91.9(2) . . ?
F12 P2 F7 89.7(2) . . ?
F8 P2 F7 176.3(2) . . ?
F9 P2 F10 179.4(2) . . ?
F12 P2 F10 89.6(2) . . ?
F8 P2 F10 87.7(2) . . ?
F7 P2 F10 88.7(2) . . ?
F9 P2 F11 90.3(2) . . ?
F12 P2 F11 179.2(2) . . ?
F8 P2 F11 90.4(2) . . ?
F7 P2 F11 90.5(2) . . ?
F10 P2 F11 89.6(2) . . ?
F18 P3 F15 92.6(3) . . ?
F18 P3 F16 90.6(2) . . ?
F15 P3 F16 176.8(3) . . ?
F18 P3 F13 89.8(2) . . ?
F15 P3 F13 89.0(2) . . ?
F16 P3 F13 90.7(2) . . ?
F18 P3 F14 90.4(2) . . ?
F15 P3 F14 90.7(2) . . ?
F16 P3 F14 89.7(2) . . ?
F13 P3 F14 179.6(2) . . ?
F18 P3 F17 178.6(2) . . ?
F15 P3 F17 88.5(2) . . ?
F16 P3 F17 88.3(2) . . ?
F13 P3 F17 89.5(2) . . ?
F14 P3 F17 90.3(2) . . ?
C1 N1 Cu 176.3(3) . . ?
C2 N2 Cu 171.9(3) . 2_666 ?
C3 N3 C7 119.5(3) . . ?
C3 N3 Fe 126.2(2) . . ?
C7 N3 Fe 114.0(2) . . ?
C12 N4 C8 118.9(3) . . ?
C12 N4 Fe 126.3(3) . . ?
C8 N4 Fe 114.5(2) . . ?
C13 N5 C17 119.0(3) . . ?
C13 N5 Fe 126.5(3) . . ?
C17 N5 Fe 114.3(2) . . ?
C22 N6 C18 119.5(3) . . ?
C22 N6 Fe 125.8(3) . . ?
C18 N6 Fe 114.6(2) . . ?
C23 N7 C27 119.2(4) . . ?
C23 N7 Cu 126.9(3) . . ?
C27 N7 Cu 113.9(3) . . ?
C28 N8 C32 119.7(4) . . ?
C28 N8 Cu 115.0(3) . . ?
C32 N8 Cu 125.1(3) . . ?
C33 N9 Cu 145.9(4) . . ?
N1 C1 Fe 173.5(3) . . ?
N2 C2 Fe 175.5(3) . . ?
N3 C3 C4 121.8(4) . . ?
C3 C4 C5 119.3(4) . . ?
C4 C5 C6 119.5(4) . . ?
C7 C6 C5 119.3(4) . . ?
N3 C7 C6 120.6(3) . . ?
N3 C7 C8 114.0(3) . . ?
C6 C7 C8 125.4(3) . . ?
N4 C8 C9 120.6(3) . . ?
N4 C8 C7 114.9(3) . . ?
C9 C8 C7 124.5(3) . . ?
C10 C9 C8 119.8(4) . . ?
C9 C10 C11 119.5(4) . . ?
C12 C11 C10 119.0(4) . . ?
N4 C12 C11 122.2(4) . . ?
N5 C13 C14 122.7(4) . . ?
C13 C14 C15 118.9(4) . . ?
C16 C15 C14 119.2(4) . . ?
C15 C16 C17 119.5(4) . . ?
N5 C17 C16 120.8(3) . . ?
N5 C17 C18 114.4(3) . . ?
C16 C17 C18 124.8(3) . . ?
N6 C18 C19 120.9(3) . . ?
N6 C18 C17 114.2(3) . . ?
C19 C18 C17 124.9(3) . . ?
C20 C19 C18 119.3(4) . . ?
C19 C20 C21 119.5(4) . . ?
C22 C21 C20 119.2(4) . . ?
N6 C22 C21 121.6(4) . . ?
N7 C23 C24 122.4(5) . . ?
C23 C24 C25 118.9(5) . . ?
C24 C25 C26 119.3(5) . . ?
C25 C26 C27 119.4(5) . . ?
N7 C27 C26 120.7(5) . . ?
N7 C27 C28 115.3(4) . . ?
C26 C27 C28 123.9(5) . . ?
N8 C28 C29 121.2(5) . . ?
N8 C28 C27 114.3(4) . . ?
C29 C28 C27 124.5(5) . . ?
C30 C29 C28 118.3(5) . . ?
C31 C30 C29 120.0(5) . . ?
C30 C31 C32 119.5(6) . . ?
N8 C32 C31 121.3(5) . . ?
N9 C33 C34 177.9(6) . . ?
N10 C36 C35 178.8(7) . . ?
Cl2 C37 Cl3 110.8(4) . . ?
Cl2 C37 Cl1 109.7(4) . . ?
Cl3 C37 Cl1 111.4(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
Cu N1 1.970(3) . ?
Cu N2 1.981(3) 2_666 ?
Cu N8 1.991(3) . ?
Cu N7 1.997(3) . ?
Cu N9 2.298(4) . ?
Fe C1 1.931(4) . ?
Fe C2 1.930(4) . ?
Fe N6 1.965(3) . ?
Fe N4 1.968(3) . ?
Fe N5 1.970(3) . ?
Fe N3 1.981(3) . ?
Cl1 C37 1.750(8) . ?
Cl2 C37 1.733(8) . ?
Cl3 C37 1.736(7) . ?
P1 F4 1.523(4) . ?
P1 F5 1.528(4) . ?
P1 F6 1.539(4) . ?
P1 F1 1.551(4) . ?
P1 F2 1.562(4) . ?
P1 F3 1.573(5) . ?
P2 F9 1.574(3) . ?
P2 F12 1.597(3) . ?
P2 F8 1.598(3) . ?
P2 F7 1.596(3) . ?
P2 F10 1.604(3) . ?
P2 F11 1.604(3) . ?
P3 F18 1.572(4) . ?
P3 F15 1.574(4) . ?
P3 F16 1.581(3) . ?
P3 F13 1.594(3) . ?
P3 F14 1.599(3) . ?
P3 F17 1.601(3) . ?
N1 C1 1.142(5) . ?
N2 C2 1.142(5) . ?
N2 Cu 1.981(3) 2_666 ?
N3 C3 1.346(5) . ?
N3 C7 1.365(5) . ?
N4 C12 1.351(5) . ?
N4 C8 1.356(5) . ?
N5 C13 1.350(5) . ?
N5 C17 1.358(5) . ?
N6 C22 1.347(5) . ?
N6 C18 1.357(4) . ?
N7 C23 1.336(6) . ?
N7 C27 1.347(5) . ?
N8 C28 1.336(6) . ?
N8 C32 1.344(6) . ?
N9 C33 1.126(6) . ?
N10 C36 1.153(8) . ?
C3 C4 1.376(5) . ?
C4 C5 1.375(6) . ?
C5 C6 1.390(6) . ?
C6 C7 1.384(5) . ?
C7 C8 1.461(5) . ?
C8 C9 1.390(5) . ?
C9 C10 1.365(6) . ?
C10 C11 1.381(6) . ?
C11 C12 1.369(6) . ?
C13 C14 1.363(6) . ?
C14 C15 1.388(6) . ?
C15 C16 1.384(6) . ?
C16 C17 1.389(5) . ?
C17 C18 1.464(5) . ?
C18 C19 1.389(5) . ?
C19 C20 1.376(6) . ?
C20 C21 1.384(6) . ?
C21 C22 1.377(5) . ?
C23 C24 1.371(6) . ?
C24 C25 1.373(9) . ?
C25 C26 1.373(9) . ?
C26 C27 1.390(6) . ?
C27 C28 1.471(7) . ?
C28 C29 1.398(6) . ?
C29 C30 1.386(10) . ?
C30 C31 1.351(10) . ?
C31 C32 1.386(7) . ?
C33 C34 1.466(7) . ?
C35 C36 1.451(9) . ?
