#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:51:15 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179309 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/06/4320665.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_4320665
loop_
_publ_author_name
'Donald J. Darensbourg'
'Way-Zen Lee'
'Jason C. Yarbrough'
_publ_section_title
;
 Synthesis and Characterization of a Monocyanide-Bridged Bimetallic
 Iron(II) and Copper(I) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6533
_journal_page_last               6536
_journal_paper_doi               10.1021/ic010683z
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C44 H71 B Cu F4 Fe N O2 P2'
_chemical_formula_weight         914.16
_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                93.483(5)
_cell_angle_beta                 93.217(2)
_cell_angle_gamma                102.516(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0793(16)
_cell_length_b                   12.0241(18)
_cell_length_c                   19.503(3)
_cell_measurement_temperature    110(2)
_cell_volume                     2297.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.550
_diffrn_measured_fraction_theta_max 0.550
_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  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0684
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6584
_diffrn_reflns_theta_full        28.74
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.900
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_refine_diff_density_max         1.554
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.741
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         6567
_refine_ls_number_restraints     557
_refine_ls_restrained_S_all      0.731
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          1.165
_refine_ls_shift/su_mean         0.063
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2299
_reflns_number_gt                3559
_reflns_number_total             6567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010683z_1.cif
_cod_data_source_block           c:\jasony\ddwlcu06\work\ddm
_cod_original_cell_volume        2297.3(6)
_cod_database_code               4320665
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.24088(9) 0.61388(9) 0.10214(5) 0.0612(3) Uani 1 1 d . . .
Cu1 Cu 0.06296(6) 0.86231(6) 0.28529(4) 0.0472(3) Uani 1 1 d . A .
P1 P 0.15681(13) 0.77369(13) 0.36773(8) 0.0422(5) Uani 1 1 d . . .
P2 P 0.10666(16) 1.03050(14) 0.23147(9) 0.0537(5) Uani 1 1 d . . .
N1 N -0.0892(5) 0.7650(4) 0.2249(3) 0.0494(17) Uani 1 1 d . . .
O1 O -0.4463(5) 0.7485(5) 0.0873(3) 0.1041(19) Uani 1 1 d . . .
O2 O -0.0728(6) 0.7512(6) 0.0080(3) 0.122(2) Uani 1 1 d . . .
C1 C -0.1487(6) 0.7094(6) 0.1785(4) 0.045(2) Uani 1 1 d . A .
C2 C -0.3679(7) 0.6959(6) 0.0935(4) 0.070(2) Uani 1 1 d . . .
C3 C -0.1389(7) 0.6969(7) 0.0436(4) 0.080(2) Uani 1 1 d . . .
C4 C -0.3860(8) 0.4604(7) 0.0942(6) 0.099(3) Uani 1 1 d U . .
H4A H -0.4848 0.4520 0.0871 0.119 Uiso 1 1 calc R . .
C5 C -0.2946(10) 0.4601(7) 0.0421(4) 0.090(3) Uani 1 1 d U . .
H5A H -0.3179 0.4502 -0.0077 0.108 Uiso 1 1 calc R . .
C6 C -0.1686(9) 0.4722(7) 0.0742(6) 0.098(3) Uani 1 1 d U . .
H6A H -0.0844 0.4719 0.0515 0.118 Uiso 1 1 calc R . .
C7 C -0.1808(13) 0.4789(8) 0.1430(7) 0.129(4) Uani 1 1 d U . .
H7A H -0.1049 0.4859 0.1778 0.155 Uiso 1 1 calc R . .
C8 C -0.3122(14) 0.4728(7) 0.1574(5) 0.111(4) Uani 1 1 d U . .
H8A H -0.3481 0.4732 0.2030 0.134 Uiso 1 1 calc R . .
C9 C 0.1655(12) 0.9938(9) 0.1443(6) 0.067(4) Uani 0.584(9) 1 d PDU A 1
H9A H 0.0806 0.9662 0.1154 0.080 Uiso 0.584(9) 1 calc PR A 1
C10 C 0.2261(12) 0.8906(9) 0.1480(5) 0.075(4) Uani 0.584(9) 1 d PDU A 1
H10A H 0.3035 0.9085 0.1817 0.090 Uiso 0.584(9) 1 calc PR A 1
H10B H 0.1591 0.8292 0.1644 0.090 Uiso 0.584(9) 1 calc PR A 1
C11 C 0.2716(14) 0.8489(9) 0.0820(6) 0.079(4) Uani 0.584(9) 1 d PDU A 1
H11A H 0.3277 0.7948 0.0916 0.095 Uiso 0.584(9) 1 calc PR A 1
H11B H 0.1922 0.8084 0.0532 0.095 Uiso 0.584(9) 1 calc PR A 1
C12 C 0.3501(13) 0.9406(11) 0.0429(6) 0.099(5) Uani 0.584(9) 1 d PDU A 1
H12A H 0.3550 0.9093 -0.0037 0.119 Uiso 0.584(9) 1 calc PR A 1
H12B H 0.4424 0.9627 0.0639 0.119 Uiso 0.584(9) 1 calc PR A 1
C13 C 0.2937(16) 1.0450(10) 0.0393(6) 0.092(5) Uani 0.584(9) 1 d PDU A 1
H13A H 0.3634 1.1061 0.0245 0.110 Uiso 0.584(9) 1 calc PR A 1
H13B H 0.2181 1.0297 0.0045 0.110 Uiso 0.584(9) 1 calc PR A 1
C14 C 0.2457(15) 1.0852(9) 0.1052(7) 0.079(5) Uani 0.584(9) 1 d PDU A 1
H14A H 0.1899 1.1395 0.0953 0.095 Uiso 0.584(9) 1 calc PR A 1
H14B H 0.3244 1.1256 0.1345 0.095 Uiso 0.584(9) 1 calc PR A 1
C15 C -0.0533(7) 1.0636(6) 0.1965(4) 0.069(2) Uani 1 1 d U A .
H15A H -0.0850 1.0060 0.1580 0.082 Uiso 1 1 calc R . .
C16 C -0.0421(8) 1.1776(7) 0.1641(4) 0.093(3) Uani 1 1 d U . .
H16A H 0.0238 1.1842 0.1294 0.111 Uiso 1 1 calc R A .
H16B H -0.0106 1.2400 0.1992 0.111 Uiso 1 1 calc R . .
C17 C -0.1817(11) 1.1856(8) 0.1310(5) 0.123(4) Uani 1 1 d U A .
H17A H -0.1741 1.2596 0.1125 0.147 Uiso 1 1 calc R . .
H17B H -0.2085 1.1275 0.0931 0.147 Uiso 1 1 calc R . .
C18 C -0.2884(9) 1.1701(8) 0.1813(5) 0.110(3) Uani 1 1 d U . .
H18A H -0.3748 1.1753 0.1586 0.132 Uiso 1 1 calc R A .
H18B H -0.2644 1.2302 0.2182 0.132 Uiso 1 1 calc R . .
C19 C -0.3022(7) 1.0555(6) 0.2106(5) 0.094(3) Uani 1 1 d U A .
H19A H -0.3350 0.9952 0.1744 0.113 Uiso 1 1 calc R . .
H19B H -0.3679 1.0479 0.2455 0.113 Uiso 1 1 calc R . .
C20 C -0.1614(6) 1.0437(6) 0.2430(4) 0.080(2) Uani 1 1 d U . .
H20A H -0.1359 1.0976 0.2831 0.096 Uiso 1 1 calc R A .
H20B H -0.1705 0.9675 0.2585 0.096 Uiso 1 1 calc R . .
C21 C 0.2111(5) 1.1639(5) 0.2725(3) 0.0612(19) Uani 1 1 d U A .
H21A H 0.2229 1.2200 0.2377 0.073 Uiso 1 1 calc R . .
C22 C 0.1461(6) 1.2132(5) 0.3327(4) 0.064(2) Uani 1 1 d U . .
H22A H 0.0611 1.2306 0.3158 0.076 Uiso 1 1 calc R A .
H22B H 0.1248 1.1559 0.3657 0.076 Uiso 1 1 calc R . .
C23 C 0.2350(6) 1.3194(6) 0.3688(4) 0.073(2) Uani 1 1 d U A .
H23A H 0.1909 1.3429 0.4084 0.088 Uiso 1 1 calc R . .
H23B H 0.2463 1.3804 0.3379 0.088 Uiso 1 1 calc R . .
C24 C 0.3759(7) 1.3003(6) 0.3927(5) 0.088(3) Uani 1 1 d U . .
H24A H 0.4334 1.3716 0.4126 0.106 Uiso 1 1 calc R A .
H24B H 0.3664 1.2455 0.4276 0.106 Uiso 1 1 calc R . .
C25 C 0.4404(7) 1.2560(7) 0.3317(5) 0.096(3) Uani 1 1 d U A .
H25A H 0.4563 1.3140 0.2988 0.115 Uiso 1 1 calc R . .
H25B H 0.5280 1.2418 0.3471 0.115 Uiso 1 1 calc R . .
C26 C 0.3540(6) 1.1485(6) 0.2966(4) 0.078(2) Uani 1 1 d U . .
H26A H 0.3449 1.0884 0.3282 0.093 Uiso 1 1 calc R A .
H26B H 0.3986 1.1252 0.2572 0.093 Uiso 1 1 calc R . .
C27 C 0.3031(5) 0.7218(5) 0.3351(3) 0.0473(16) Uani 1 1 d U . .
H27A H 0.2661 0.6690 0.2949 0.057 Uiso 1 1 calc R . .
C28 C 0.3741(5) 0.6540(5) 0.3836(3) 0.0489(16) Uani 1 1 d U . .
H28A H 0.4184 0.7036 0.4232 0.059 Uiso 1 1 calc R . .
H28B H 0.3073 0.5923 0.3999 0.059 Uiso 1 1 calc R . .
C29 C 0.4799(6) 0.6051(5) 0.3455(4) 0.0650(19) Uani 1 1 d U . .
H29A H 0.5261 0.5638 0.3768 0.078 Uiso 1 1 calc R . .
H29B H 0.4343 0.5517 0.3079 0.078 Uiso 1 1 calc R . .
C30 C 0.5825(6) 0.6976(5) 0.3178(4) 0.065(2) Uani 1 1 d U . .
H30A H 0.6447 0.6636 0.2917 0.078 Uiso 1 1 calc R . .
H30B H 0.6352 0.7461 0.3559 0.078 Uiso 1 1 calc R . .
C31 C 0.5149(6) 0.7696(5) 0.2720(4) 0.0611(19) Uani 1 1 d U . .
H31A H 0.5836 0.8320 0.2577 0.073 Uiso 1 1 calc R . .
H31B H 0.4719 0.7232 0.2309 0.073 Uiso 1 1 calc R . .
C32 C 0.4101(6) 0.8171(5) 0.3084(4) 0.0622(19) Uani 1 1 d U . .
H32A H 0.3656 0.8594 0.2771 0.075 Uiso 1 1 calc R . .
H32B H 0.4545 0.8695 0.3468 0.075 Uiso 1 1 calc R . .
C33 C 0.2241(6) 0.8616(5) 0.4480(3) 0.0571(19) Uani 1 1 d U . .
H33A H 0.3200 0.8929 0.4406 0.069 Uiso 1 1 calc R . .
C34 C 0.1632(7) 0.9664(6) 0.4581(4) 0.077(2) Uani 1 1 d U . .
H34A H 0.1676 1.0059 0.4161 0.092 Uiso 1 1 calc R . .
H34B H 0.0681 0.9424 0.4673 0.092 Uiso 1 1 calc R . .
C35 C 0.2388(9) 1.0480(6) 0.5175(4) 0.081(3) Uani 1 1 d U . .
H35A H 0.3323 1.0768 0.5068 0.097 Uiso 1 1 calc R . .
H35B H 0.1960 1.1124 0.5236 0.097 Uiso 1 1 calc R . .
C36 C 0.2371(9) 0.9871(7) 0.5836(4) 0.082(2) Uani 1 1 d U . .
H36A H 0.2880 1.0397 0.6204 0.099 Uiso 1 1 calc R . .
H36B H 0.1438 0.9640 0.5961 0.099 Uiso 1 1 calc R . .
C37 C 0.2958(8) 0.8871(7) 0.5766(4) 0.083(2) Uani 1 1 d U . .
H37A H 0.2864 0.8483 0.6188 0.099 Uiso 1 1 calc R . .
H37B H 0.3923 0.9117 0.5705 0.099 Uiso 1 1 calc R . .
C38 C 0.2290(6) 0.8026(6) 0.5159(4) 0.0588(19) Uani 1 1 d U . .
H38A H 0.1370 0.7668 0.5259 0.071 Uiso 1 1 calc R . .
H38B H 0.2797 0.7430 0.5104 0.071 Uiso 1 1 calc R . .
C39 C 0.0435(5) 0.6415(5) 0.3935(3) 0.0457(17) Uani 1 1 d U . .
H39A H 0.0920 0.6120 0.4308 0.055 Uiso 1 1 calc R . .
C40 C -0.0858(5) 0.6718(5) 0.4216(3) 0.0495(16) Uani 1 1 d U . .
H40A H -0.1309 0.7083 0.3871 0.059 Uiso 1 1 calc R . .
H40B H -0.0607 0.7249 0.4621 0.059 Uiso 1 1 calc R . .
C41 C -0.1840(5) 0.5613(6) 0.4405(3) 0.0537(18) Uani 1 1 d U . .
H41A H -0.1429 0.5317 0.4796 0.064 Uiso 1 1 calc R . .
H41B H -0.2681 0.5800 0.4542 0.064 Uiso 1 1 calc R . .
C42 C -0.2162(5) 0.4710(6) 0.3828(4) 0.0578(19) Uani 1 1 d U . .
H42A H -0.2683 0.4961 0.3457 0.069 Uiso 1 1 calc R . .
H42B H -0.2716 0.4021 0.3984 0.069 Uiso 1 1 calc R . .
C43 C -0.0865(5) 0.4449(5) 0.3559(4) 0.0596(18) Uani 1 1 d U . .
H43A H -0.1104 0.3890 0.3167 0.071 Uiso 1 1 calc R . .
H43B H -0.0401 0.4115 0.3916 0.071 Uiso 1 1 calc R . .
C44 C 0.0100(5) 0.5508(5) 0.3344(4) 0.0490(18) Uani 1 1 d U . .
H44A H 0.0931 0.5309 0.3202 0.059 Uiso 1 1 calc R . .
H44B H -0.0322 0.5801 0.2956 0.059 Uiso 1 1 calc R . .
C9' C 0.2345(15) 1.0090(12) 0.1666(6) 0.055(5) Uani 0.416(9) 1 d PDU A 2
H9'A H 0.3138 0.9915 0.1915 0.066 Uiso 0.416(9) 1 calc PR A 2
C10' C 0.1689(17) 0.9068(13) 0.1175(9) 0.093(6) Uani 0.416(9) 1 d PDU A 2
H10C H 0.1468 0.8394 0.1432 0.111 Uiso 0.416(9) 1 calc PR A 2
H10D H 0.0846 0.9195 0.0962 0.111 Uiso 0.416(9) 1 calc PR A 2
C11' C 0.262(2) 0.8863(12) 0.0619(10) 0.110(8) Uani 0.416(9) 1 d PDU A 2
H11C H 0.3390 0.8614 0.0826 0.132 Uiso 0.416(9) 1 calc PR A 2
H11D H 0.2125 0.8255 0.0290 0.132 Uiso 0.416(9) 1 calc PR A 2
C12' C 0.312(2) 0.9920(15) 0.0247(7) 0.110(8) Uani 0.416(9) 1 d PDU A 2
H12C H 0.3770 0.9768 -0.0076 0.132 Uiso 0.416(9) 1 calc PR A 2
H12D H 0.2362 1.0109 -0.0013 0.132 Uiso 0.416(9) 1 calc PR A 2
C13' C 0.3791(16) 1.0916(13) 0.0742(8) 0.093(6) Uani 0.416(9) 1 d PDU A 2
H13C H 0.4065 1.1590 0.0490 0.111 Uiso 0.416(9) 1 calc PR A 2
H13D H 0.4603 1.0757 0.0969 0.111 Uiso 0.416(9) 1 calc PR A 2
C14' C 0.2826(18) 1.1145(11) 0.1278(8) 0.074(6) Uani 0.416(9) 1 d PDU A 2
H14C H 0.3289 1.1774 0.1601 0.089 Uiso 0.416(9) 1 calc PR A 2
H14D H 0.2047 1.1362 0.1054 0.089 Uiso 0.416(9) 1 calc PR A 2
B1 B 0.2413(8) 0.4747(7) 0.1511(4) 0.077(3) Uani 1 1 d D . .
F1 F 0.3344(10) 0.5620(8) 0.1363(6) 0.097(4) Uani 0.50 1 d PD B 1
F2 F 0.1416(8) 0.4568(12) 0.1013(6) 0.109(4) Uani 0.50 1 d PD B 1
F3 F 0.2937(12) 0.3845(9) 0.1418(12) 0.245(13) Uani 0.50 1 d PD B 1
F4 F 0.1686(14) 0.4906(18) 0.2009(8) 0.226(12) Uani 0.50 1 d PD B 1
F1' F 0.3722(11) 0.5139(18) 0.1686(10) 0.297(15) Uani 0.50 1 d PD B 2
F2' F 0.1937(19) 0.5627(13) 0.1361(12) 0.345(16) Uani 0.50 1 d PD B 2
F3' F 0.228(2) 0.3985(13) 0.1031(7) 0.297(17) Uani 0.50 1 d PD B 2
F4' F 0.1891(18) 0.4367(9) 0.2056(6) 0.167(8) Uani 0.50 1 d PD B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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'
H H 0.0000 0.0000 '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'
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_
_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
C3 Fe1 C2 91.4(3) . . ?
C3 Fe1 C1 91.6(3) . . ?
C2 Fe1 C1 92.5(3) . . ?
C3 Fe1 C7 120.4(5) . . ?
C2 Fe1 C7 148.1(5) . . ?
C1 Fe1 C7 89.1(4) . . ?
C3 Fe1 C6 91.8(4) . . ?
C2 Fe1 C6 150.0(4) . . ?
C1 Fe1 C6 117.2(4) . . ?
C7 Fe1 C6 38.6(4) . . ?
C3 Fe1 C5 98.7(4) . . ?
C2 Fe1 C5 111.7(4) . . ?
C1 Fe1 C5 153.3(3) . . ?
C7 Fe1 C5 64.4(4) . . ?
C6 Fe1 C5 38.4(3) . . ?
C3 Fe1 C8 157.0(4) . . ?
C2 Fe1 C8 109.9(4) . . ?
C1 Fe1 C8 96.0(3) . . ?
C7 Fe1 C8 38.4(4) . . ?
C6 Fe1 C8 65.5(4) . . ?
C5 Fe1 C8 65.9(3) . . ?
C3 Fe1 C4 135.4(4) . . ?
C2 Fe1 C4 92.4(3) . . ?
C1 Fe1 C4 132.6(4) . . ?
C7 Fe1 C4 64.1(4) . . ?
C6 Fe1 C4 65.1(3) . . ?
C5 Fe1 C4 39.6(3) . . ?
C8 Fe1 C4 38.9(4) . . ?
N1 Cu1 P1 116.06(13) . . ?
N1 Cu1 P2 102.77(14) . . ?
P1 Cu1 P2 140.11(6) . . ?
C33 P1 C27 105.4(3) . . ?
C33 P1 C39 106.5(3) . . ?
C27 P1 C39 103.1(2) . . ?
C33 P1 Cu1 116.05(18) . . ?
C27 P1 Cu1 109.97(18) . . ?
C39 P1 Cu1 114.62(18) . . ?
C21 P2 C15 106.8(3) . . ?
C21 P2 C9 111.9(4) . . ?
C15 P2 C9 94.7(5) . . ?
C21 P2 C9' 95.1(5) . . ?
C15 P2 C9' 116.4(5) . . ?
C9 P2 C9' 23.7(5) . . ?
C21 P2 Cu1 123.1(2) . . ?
C15 P2 Cu1 110.8(2) . . ?
C9 P2 Cu1 105.9(3) . . ?
C9' P2 Cu1 104.2(4) . . ?
C1 N1 Cu1 161.3(5) . . ?
N1 C1 Fe1 177.4(5) . . ?
O1 C2 Fe1 178.8(7) . . ?
O2 C3 Fe1 178.2(8) . . ?
C8 C4 C5 108.1(8) . . ?
C8 C4 Fe1 70.5(5) . . ?
C5 C4 Fe1 70.0(5) . . ?
C6 C5 C4 106.8(8) . . ?
C6 C5 Fe1 69.7(5) . . ?
C4 C5 Fe1 70.4(5) . . ?
C7 C6 C5 108.1(9) . . ?
C7 C6 Fe1 70.3(6) . . ?
C5 C6 Fe1 71.9(5) . . ?
C8 C7 C6 111.1(9) . . ?
C8 C7 Fe1 72.5(6) . . ?
C6 C7 Fe1 71.1(5) . . ?
C7 C8 C4 105.9(9) . . ?
C7 C8 Fe1 69.1(5) . . ?
C4 C8 Fe1 70.6(5) . . ?
C14 C9 C10 113.5(7) . . ?
C14 C9 P2 120.3(7) . . ?
C10 C9 P2 109.2(7) . . ?
C11 C10 C9 115.1(7) . . ?
C12 C11 C10 114.3(7) . . ?
C11 C12 C13 115.4(8) . . ?
C14 C13 C12 114.7(8) . . ?
C13 C14 C9 115.4(7) . . ?
C20 C15 C16 111.9(6) . . ?
C20 C15 P2 113.4(4) . . ?
C16 C15 P2 117.0(5) . . ?
C15 C16 C17 110.1(7) . . ?
C18 C17 C16 112.0(7) . . ?
C17 C18 C19 110.2(7) . . ?
C18 C19 C20 109.8(6) . . ?
C15 C20 C19 113.9(6) . . ?
C22 C21 C26 109.7(6) . . ?
C22 C21 P2 113.4(4) . . ?
C26 C21 P2 111.0(4) . . ?
C23 C22 C21 113.5(6) . . ?
C22 C23 C24 111.7(5) . . ?
C25 C24 C23 109.2(7) . . ?
C26 C25 C24 112.6(6) . . ?
C25 C26 C21 112.0(5) . . ?
C32 C27 C28 109.1(4) . . ?
C32 C27 P1 112.7(4) . . ?
C28 C27 P1 116.7(4) . . ?
C29 C28 C27 109.7(5) . . ?
C30 C29 C28 111.3(5) . . ?
C29 C30 C31 111.5(5) . . ?
C32 C31 C30 111.4(5) . . ?
C31 C32 C27 111.3(5) . . ?
C34 C33 C38 110.4(5) . . ?
C34 C33 P1 112.9(5) . . ?
C38 C33 P1 119.0(5) . . ?
C35 C34 C33 111.5(6) . . ?
C36 C35 C34 110.4(6) . . ?
C37 C36 C35 112.0(7) . . ?
C36 C37 C38 113.2(6) . . ?
C37 C38 C33 112.0(5) . . ?
C44 C39 C40 112.2(4) . . ?
C44 C39 P1 111.2(4) . . ?
C40 C39 P1 109.0(4) . . ?
C39 C40 C41 109.5(5) . . ?
C42 C41 C40 113.0(5) . . ?
C41 C42 C43 110.9(5) . . ?
C42 C43 C44 112.5(5) . . ?
C39 C44 C43 110.3(5) . . ?
C10' C9' C14' 111.1(9) . . ?
C10' C9' P2 108.1(9) . . ?
C14' C9' P2 112.4(9) . . ?
C11' C10' C9' 111.8(9) . . ?
C12' C11' C10' 112.2(10) . . ?
C13' C12' C11' 111.3(10) . . ?
C12' C13' C14' 111.0(9) . . ?
C9' C14' C13' 110.6(9) . . ?
F4' B1 F3' 112.3(9) . . ?
F4' B1 F2' 108.5(10) . . ?
F3' B1 F2' 114.8(11) . . ?
F4' B1 F4 33.2(11) . . ?
F3' B1 F4 133.0(13) . . ?
F2' B1 F4 75.6(12) . . ?
F4' B1 F3 90.6(11) . . ?
F3' B1 F3 47.0(14) . . ?
F2' B1 F3 158.9(14) . . ?
F4 B1 F3 123.8(11) . . ?
F4' B1 F1 136.4(11) . . ?
F3' B1 F1 108.3(12) . . ?
F2' B1 F1 66.2(10) . . ?
F4 B1 F1 117.2(12) . . ?
F3 B1 F1 106.2(9) . . ?
F4' B1 F1' 105.5(10) . . ?
F3' B1 F1' 109.1(11) . . ?
F2' B1 F1' 106.0(10) . . ?
F4 B1 F1' 111.4(13) . . ?
F3 B1 F1' 76.3(12) . . ?
F1 B1 F1' 44.5(10) . . ?
F4' B1 F2 107.5(11) . . ?
F3' B1 F2 56.7(11) . . ?
F2' B1 F2 63.8(10) . . ?
F4 B1 F2 96.8(11) . . ?
F3 B1 F2 102.6(12) . . ?
F1 B1 F2 107.5(8) . . ?
F1' B1 F2 146.9(12) . . ?
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 C3 1.784(8) . ?
Fe1 C2 1.785(7) . ?
Fe1 C1 1.890(8) . ?
Fe1 C7 2.041(8) . ?
Fe1 C6 2.050(8) . ?
Fe1 C5 2.077(9) . ?
Fe1 C8 2.082(7) . ?
Fe1 C4 2.083(8) . ?
Cu1 N1 1.990(6) . ?
Cu1 P1 2.2560(14) . ?
Cu1 P2 2.3042(16) . ?
P1 C33 1.843(7) . ?
P1 C27 1.850(5) . ?
P1 C39 1.860(5) . ?
P2 C21 1.827(7) . ?
P2 C15 1.847(6) . ?
P2 C9 1.890(10) . ?
P2 C9' 1.902(12) . ?
N1 C1 1.148(7) . ?
O1 C2 1.119(8) . ?
O2 C3 1.127(8) . ?
C4 C8 1.385(12) . ?
C4 C5 1.411(12) . ?
C5 C6 1.359(12) . ?
C6 C7 1.353(14) . ?
C7 C8 1.357(14) . ?
C9 C14 1.493(10) . ?
C9 C10 1.501(10) . ?
C10 C11 1.486(11) . ?
C11 C12 1.487(11) . ?
C12 C13 1.491(11) . ?
C13 C14 1.488(11) . ?
C15 C20 1.446(9) . ?
C15 C16 1.528(9) . ?
C16 C17 1.539(11) . ?
C17 C18 1.485(12) . ?
C18 C19 1.506(10) . ?
C19 C20 1.560(8) . ?
C21 C22 1.527(9) . ?
C21 C26 1.542(7) . ?
C22 C23 1.501(9) . ?
C23 C24 1.538(9) . ?
C24 C25 1.511(12) . ?
C25 C26 1.494(10) . ?
C27 C32 1.532(7) . ?
C27 C28 1.530(7) . ?
C28 C29 1.530(8) . ?
C29 C30 1.495(8) . ?
C30 C31 1.515(8) . ?
C31 C32 1.498(8) . ?
C33 C34 1.525(9) . ?
C33 C38 1.543(8) . ?
C34 C35 1.524(10) . ?
C35 C36 1.520(9) . ?
C36 C37 1.454(10) . ?
C37 C38 1.535(10) . ?
C39 C44 1.508(8) . ?
C39 C40 1.548(7) . ?
C40 C41 1.553(7) . ?
C41 C42 1.486(9) . ?
C42 C43 1.522(8) . ?
C43 C44 1.523(8) . ?
C9' C10' 1.515(12) . ?
C9' C14' 1.519(12) . ?
C10' C11' 1.513(13) . ?
C11' C12' 1.509(13) . ?
C12' C13' 1.503(13) . ?
C13' C14' 1.520(12) . ?
B1 F4' 1.278(10) . ?
B1 F3' 1.249(11) . ?
B1 F2' 1.294(11) . ?
B1 F4 1.279(10) . ?
B1 F3 1.313(10) . ?
B1 F1 1.306(9) . ?
B1 F1' 1.319(11) . ?
B1 F2 1.330(10) . ?
