#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:58:00 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178542 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/48/4064807.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_4064807
loop_
_publ_author_name
'Dai, Huei-Fang'
'Chen, Chia-Hsiang'
'Yeh, Wen-Yann'
_publ_section_title
;
 Tetrairon Cluster Cp2Fe4(CO)4(C5H4PPh2)2As Flexible Hemilabile Tridentate
 Ligand
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3438
_journal_paper_doi               10.1021/om200347d
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C99 H82 B2 Cl8 F8 Fe8 O8 P4 Pd2'
_chemical_formula_sum            'C99 H82 B2 Cl8 F8 Fe8 O8 P4 Pd2'
_chemical_formula_weight         2640.35
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.514(5)
_cell_length_b                   16.466(3)
_cell_length_c                   23.715(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     9573(3)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1013
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53608
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.905
_exptl_absorpt_correction_T_max  0.9108
_exptl_absorpt_correction_T_min  0.5314
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5272
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.518
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         8475
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0853P)²+21.0662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1752
_reflns_number_gt                5613
_reflns_number_total             8475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200347d_si_001.cif
_cod_data_source_block           a11669
_cod_database_code               4064807
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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
C1 C 0.3246(3) 0.2182(4) 0.1630(3) 0.0226(17) Uani 1 1 d . . .
C2 C 0.2768(3) 0.0865(5) 0.2319(3) 0.0286(19) Uani 1 1 d . . .
C3 C 0.3855(4) 0.1574(5) 0.2645(4) 0.033(2) Uani 1 1 d . . .
C4 C 0.2831(3) 0.2612(5) 0.2767(3) 0.0276(19) Uani 1 1 d . . .
C5 C 0.3929(3) 0.3571(4) 0.1894(3) 0.0264(18) Uani 1 1 d . . .
C6 C 0.4318(3) 0.3118(5) 0.2205(3) 0.0279(19) Uani 1 1 d . . .
H6 H 0.4644 0.2830 0.2050 0.034 Uiso 1 1 calc R . .
C7 C 0.4165(4) 0.3176(6) 0.2773(3) 0.038(2) Uani 1 1 d . . .
H7 H 0.4369 0.2929 0.3096 0.045 Uiso 1 1 calc R . .
C8 C 0.3701(4) 0.3652(5) 0.2821(4) 0.041(2) Uani 1 1 d . . .
H8 H 0.3517 0.3810 0.3181 0.049 Uiso 1 1 calc R . .
C9 C 0.3540(4) 0.3896(5) 0.2272(4) 0.035(2) Uani 1 1 d . . .
H9 H 0.3227 0.4259 0.2174 0.041 Uiso 1 1 calc R . .
C10 C 0.2088(3) 0.2468(5) 0.1406(3) 0.0238(18) Uani 1 1 d . . .
C11 C 0.2013(3) 0.2914(5) 0.1920(3) 0.0278(19) Uani 1 1 d . . .
H11 H 0.2071 0.3512 0.1967 0.033 Uiso 1 1 calc R . .
C12 C 0.1806(3) 0.2394(5) 0.2334(4) 0.033(2) Uani 1 1 d . . .
H12 H 0.1692 0.2550 0.2724 0.040 Uiso 1 1 calc R . .
C13 C 0.1782(3) 0.1601(5) 0.2094(3) 0.030(2) Uani 1 1 d . . .
H13 H 0.1647 0.1102 0.2290 0.036 Uiso 1 1 calc R . .
C14 C 0.1963(3) 0.1640(5) 0.1526(4) 0.0278(19) Uani 1 1 d . . .
H14 H 0.1977 0.1177 0.1253 0.033 Uiso 1 1 calc R . .
C15 C 0.2654(5) 0.1617(6) 0.3691(4) 0.050(3) Uani 1 1 d . . .
H15 H 0.2348 0.2006 0.3760 0.060 Uiso 1 1 calc R . .
C16 C 0.3192(6) 0.1757(8) 0.3793(4) 0.067(4) Uani 1 1 d . . .
H16 H 0.3346 0.2270 0.3954 0.080 Uiso 1 1 calc R . .
C17 C 0.3493(5) 0.1065(11) 0.3661(5) 0.079(5) Uani 1 1 d . . .
H17 H 0.3893 0.0982 0.3718 0.094 Uiso 1 1 calc R . .
C18 C 0.3108(6) 0.0484(8) 0.3456(5) 0.071(4) Uani 1 1 d . . .
H18 H 0.3189 -0.0087 0.3339 0.085 Uiso 1 1 calc R . .
C19 C 0.2604(4) 0.0841(6) 0.3480(4) 0.046(3) Uani 1 1 d . . .
H19 H 0.2253 0.0574 0.3371 0.055 Uiso 1 1 calc R . .
C20 C 0.3566(5) 0.0715(6) 0.1152(4) 0.056(3) Uani 1 1 d . . .
H20 H 0.3394 0.0933 0.0801 0.067 Uiso 1 1 calc R . .
C21 C 0.4064(5) 0.0951(6) 0.1373(6) 0.065(4) Uani 1 1 d . . .
H21 H 0.4315 0.1364 0.1205 0.078 Uiso 1 1 calc R . .
C22 C 0.4175(4) 0.0471(6) 0.1853(5) 0.052(3) Uani 1 1 d . . .
H22 H 0.4513 0.0479 0.2089 0.062 Uiso 1 1 calc R . .
C23 C 0.3724(4) -0.0025(5) 0.1922(4) 0.043(2) Uani 1 1 d . . .
H23 H 0.3678 -0.0444 0.2223 0.052 Uiso 1 1 calc R . .
C24 C 0.3358(4) 0.0131(5) 0.1486(4) 0.046(3) Uani 1 1 d . . .
H24 H 0.3005 -0.0158 0.1424 0.055 Uiso 1 1 calc R . .
C25 C 0.4219(3) 0.4887(5) 0.1150(4) 0.033(2) Uani 1 1 d . . .
C26 C 0.4346(4) 0.5224(6) 0.0636(5) 0.055(3) Uani 1 1 d . . .
H26 H 0.4282 0.4923 0.0301 0.066 Uiso 1 1 calc R . .
C27 C 0.4566(5) 0.6000(6) 0.0604(6) 0.067(4) Uani 1 1 d . . .
H27 H 0.4669 0.6222 0.0250 0.081 Uiso 1 1 calc R . .
C28 C 0.4631(4) 0.6444(5) 0.1092(6) 0.063(4) Uani 1 1 d . . .
H28 H 0.4766 0.6984 0.1070 0.076 Uiso 1 1 calc R . .
C29 C 0.4506(4) 0.6126(6) 0.1600(6) 0.061(3) Uani 1 1 d . . .
H29 H 0.4558 0.6440 0.1932 0.073 Uiso 1 1 calc R . .
C30 C 0.4298(4) 0.5328(5) 0.1640(4) 0.045(3) Uani 1 1 d . . .
H30 H 0.4213 0.5098 0.1997 0.054 Uiso 1 1 calc R . .
C31 C 0.4500(3) 0.3260(5) 0.0845(3) 0.0272(19) Uani 1 1 d . . .
C32 C 0.4389(4) 0.2668(5) 0.0443(4) 0.036(2) Uani 1 1 d . . .
H32 H 0.4025 0.2571 0.0322 0.043 Uiso 1 1 calc R . .
C33 C 0.4821(4) 0.2218(5) 0.0220(4) 0.041(2) Uani 1 1 d . . .
H33 H 0.4752 0.1816 -0.0058 0.049 Uiso 1 1 calc R . .
C34 C 0.5353(4) 0.2354(5) 0.0404(4) 0.037(2) Uani 1 1 d . . .
H34 H 0.5643 0.2031 0.0260 0.045 Uiso 1 1 calc R . .
C35 C 0.5459(4) 0.2953(5) 0.0792(3) 0.036(2) Uani 1 1 d . . .
H35 H 0.5823 0.3051 0.0912 0.043 Uiso 1 1 calc R . .
C36 C 0.5035(3) 0.3413(5) 0.1007(3) 0.0287(19) Uani 1 1 d . . .
H36 H 0.5111 0.3837 0.1268 0.034 Uiso 1 1 calc R . .
C37 C 0.1635(3) 0.3541(4) 0.0592(3) 0.0236(18) Uani 1 1 d . . .
C38 C 0.1151(3) 0.3468(5) 0.0896(3) 0.0293(19) Uani 1 1 d . . .
H38 H 0.1127 0.3091 0.1198 0.035 Uiso 1 1 calc R . .
C39 C 0.0704(4) 0.3944(5) 0.0759(4) 0.042(2) Uani 1 1 d . . .
H39 H 0.0375 0.3891 0.0966 0.050 Uiso 1 1 calc R . .
C40 C 0.0735(4) 0.4494(5) 0.0323(4) 0.038(2) Uani 1 1 d . . .
H40 H 0.0430 0.4826 0.0234 0.046 Uiso 1 1 calc R . .
C41 C 0.1211(4) 0.4563(5) 0.0015(4) 0.041(2) Uani 1 1 d . . .
H41 H 0.1230 0.4933 -0.0292 0.049 Uiso 1 1 calc R . .
C42 C 0.1655(4) 0.4097(5) 0.0151(3) 0.033(2) Uani 1 1 d . . .
H42 H 0.1983 0.4154 -0.0060 0.039 Uiso 1 1 calc R . .
C43 C 0.2236(3) 0.2150(4) 0.0207(3) 0.0236(18) Uani 1 1 d . . .
C44 C 0.2699(4) 0.1983(5) -0.0102(3) 0.034(2) Uani 1 1 d . . .
H44 H 0.3029 0.2263 -0.0025 0.041 Uiso 1 1 calc R . .
C45 C 0.2679(4) 0.1403(5) -0.0529(4) 0.043(2) Uani 1 1 d . . .
H45 H 0.2996 0.1286 -0.0745 0.051 Uiso 1 1 calc R . .
C46 C 0.2192(4) 0.0996(5) -0.0635(4) 0.042(2) Uani 1 1 d . . .
H46 H 0.2179 0.0593 -0.0921 0.051 Uiso 1 1 calc R . .
C47 C 0.1732(4) 0.1174(5) -0.0330(4) 0.037(2) Uani 1 1 d . . .
H47 H 0.1402 0.0892 -0.0405 0.045 Uiso 1 1 calc R . .
C48 C 0.1746(3) 0.1762(5) 0.0089(3) 0.0295(19) Uani 1 1 d . . .
H48 H 0.1425 0.1898 0.0292 0.035 Uiso 1 1 calc R . .
C49 C 0.6048(5) 0.6297(7) 0.1165(6) 0.080(4) Uani 1 1 d . . .
H49A H 0.6228 0.6770 0.1344 0.096 Uiso 1 1 calc R . .
H49B H 0.5674 0.6463 0.1058 0.096 Uiso 1 1 calc R . .
C50 C 0.0000 0.3694(15) 0.2500 0.133(9) Uiso 1 2 d S . .
H50A H -0.0121 0.4046 0.2185 0.160 Uiso 0.50 1 calc PR . .
H50B H 0.0121 0.4046 0.2815 0.160 Uiso 0.50 1 calc PR . .
O1 O 0.3309(2) 0.2396(3) 0.1112(2) 0.0228(12) Uani 1 1 d . . .
O2 O 0.2504(2) 0.0255(3) 0.2315(3) 0.0388(15) Uani 1 1 d . . .
O3 O 0.4306(3) 0.1461(4) 0.2828(3) 0.0452(16) Uani 1 1 d . . .
O4 O 0.2610(2) 0.3130(3) 0.3041(2) 0.0321(14) Uani 1 1 d . . .
P1 P 0.39527(9) 0.38536(12) 0.11565(9) 0.0241(5) Uani 1 1 d . . .
P2 P 0.22401(8) 0.29450(12) 0.07409(8) 0.0213(5) Uani 1 1 d . . .
Fe1 Fe 0.35213(5) 0.26140(6) 0.23313(5) 0.0226(3) Uani 1 1 d . . .
Fe2 Fe 0.26018(5) 0.20090(6) 0.20802(4) 0.0215(3) Uani 1 1 d . . .
Fe3 Fe 0.31076(5) 0.15061(7) 0.29346(5) 0.0271(3) Uani 1 1 d . . .
Fe4 Fe 0.34639(5) 0.11821(6) 0.19685(5) 0.0249(3) Uani 1 1 d . . .
Pd1 Pd 0.30860(2) 0.35290(3) 0.08672(2) 0.02114(17) Uani 1 1 d . . .
Cl1 Cl 0.28641(9) 0.48111(11) 0.06211(10) 0.0355(5) Uani 1 1 d . . .
Cl2 Cl 0.64118(13) 0.60274(17) 0.05512(12) 0.0648(8) Uani 1 1 d . . .
Cl3 Cl 0.60112(15) 0.5510(2) 0.16498(16) 0.0953(12) Uani 1 1 d . . .
Cl4 Cl 0.0545(2) 0.3056(3) 0.2277(2) 0.1489(19) Uani 1 1 d . . .
B1 B 0.5877(7) 0.8558(9) 0.1251(9) 0.082(6) Uani 1 1 d . . .
F1 F 0.5807(9) 0.9076(16) 0.0922(10) 0.100(10) Uiso 0.42(3) 1 d P A 1
F1' F 0.6023(6) 0.8597(10) 0.0653(7) 0.099(7) Uiso 0.58(3) 1 d P A 2
F2 F 0.5450(3) 0.8057(4) 0.1344(4) 0.098(3) Uani 1 1 d . A .
F3 F 0.6338(5) 0.8093(9) 0.1390(6) 0.080(4) Uiso 0.55 1 d P A 3
F4 F 0.5900(13) 0.906(2) 0.1808(14) 0.186(11) Uiso 0.45 1 d P A 3
F3' F 0.6283(7) 0.8594(11) 0.1601(8) 0.085(5) Uiso 0.45 1 d P A 4
F4' F 0.5690(8) 0.9353(12) 0.1348(10) 0.136(6) Uiso 0.55 1 d P A 4
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'
O O 0.0106 0.0060 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'
B B 0.0013 0.0007 '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'
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
O1 C1 Fe4 127.2(5) . .
O1 C1 Fe2 131.9(6) . .
Fe4 C1 Fe2 82.4(3) . .
O1 C1 Fe1 132.8(5) . .
Fe4 C1 Fe1 81.8(3) . .
Fe2 C1 Fe1 82.1(3) . .
O2 C2 Fe4 133.6(7) . .
O2 C2 Fe3 132.8(7) . .
Fe4 C2 Fe3 78.8(3) . .
O2 C2 Fe2 132.5(7) . .
Fe4 C2 Fe2 78.9(3) . .
Fe3 C2 Fe2 78.1(3) . .
O3 C3 Fe3 136.5(7) . .
O3 C3 Fe4 133.5(7) . .
Fe3 C3 Fe4 79.2(3) . .
O3 C3 Fe1 129.1(7) . .
Fe3 C3 Fe1 78.5(3) . .
Fe4 C3 Fe1 77.5(3) . .
O4 C4 Fe3 134.3(6) . .
O4 C4 Fe1 131.7(6) . .
Fe3 C4 Fe1 79.3(3) . .
O4 C4 Fe2 132.1(7) . .
Fe3 C4 Fe2 78.6(3) . .
Fe1 C4 Fe2 79.3(3) . .
C9 C5 C6 109.0(8) . .
C9 C5 P1 122.4(7) . .
C6 C5 P1 128.0(6) . .
C9 C5 Fe1 69.8(5) . .
C6 C5 Fe1 71.0(4) . .
P1 C5 Fe1 132.3(4) . .
C7 C6 C5 106.5(8) . .
C7 C6 Fe1 69.4(5) . .
C5 C6 Fe1 70.4(5) . .
C7 C6 H6 126.7 . .
C5 C6 H6 126.7 . .
Fe1 C6 H6 126.7 . .
C8 C7 C6 109.6(8) . .
C8 C7 Fe1 71.0(5) . .
C6 C7 Fe1 72.0(5) . .
C8 C7 H7 125.2 . .
C6 C7 H7 125.2 . .
Fe1 C7 H7 125.2 . .
C7 C8 C9 108.3(8) . .
C7 C8 Fe1 70.6(5) . .
C9 C8 Fe1 70.5(5) . .
C7 C8 H8 125.9 . .
C9 C8 H8 125.9 . .
Fe1 C8 H8 125.9 . .
C5 C9 C8 106.6(8) . .
C5 C9 Fe1 71.3(5) . .
C8 C9 Fe1 70.3(5) . .
C5 C9 H9 126.6 . .
C8 C9 H9 126.6 . .
Fe1 C9 H9 126.6 . .
C14 C10 C11 107.0(7) . .
C14 C10 P2 129.5(6) . .
C11 C10 P2 123.2(6) . .
C14 C10 Fe2 69.2(4) . .
C11 C10 Fe2 68.1(4) . .
P2 C10 Fe2 132.5(4) . .
C12 C11 C10 109.2(8) . .
C12 C11 Fe2 71.9(5) . .
C10 C11 Fe2 72.7(4) . .
C12 C11 H11 125.3 . .
C10 C11 H11 125.3 . .
Fe2 C11 H11 125.3 . .
C11 C12 C13 107.3(7) . .
C11 C12 Fe2 69.7(5) . .
C13 C12 Fe2 69.8(5) . .
C11 C12 H12 126.4 . .
C13 C12 H12 126.4 . .
Fe2 C12 H12 126.4 . .
C14 C13 C12 108.9(7) . .
C14 C13 Fe2 71.0(4) . .
C12 C13 Fe2 71.1(5) . .
C14 C13 H13 125.5 . .
C12 C13 H13 125.5 . .
Fe2 C13 H13 125.5 . .
C13 C14 C10 107.4(7) . .
C13 C14 Fe2 70.0(5) . .
C10 C14 Fe2 72.1(4) . .
C13 C14 H14 126.2 . .
C10 C14 H14 126.2 . .
Fe2 C14 H14 126.2 . .
C16 C15 C19 108.0(11) . .
C16 C15 Fe3 69.9(6) . .
C19 C15 Fe3 70.0(5) . .
C16 C15 H15 126.0 . .
C19 C15 H15 126.0 . .
Fe3 C15 H15 126.0 . .
C15 C16 C17 109.5(11) . .
C15 C16 Fe3 72.3(6) . .
C17 C16 Fe3 70.8(6) . .
C15 C16 H16 125.2 . .
C17 C16 H16 125.2 . .
Fe3 C16 H16 125.2 . .
C16 C17 C18 106.0(11) . .
C16 C17 Fe3 70.3(6) . .
C18 C17 Fe3 69.8(6) . .
C16 C17 H17 127.0 . .
C18 C17 H17 127.0 . .
Fe3 C17 H17 127.0 . .
C19 C18 C17 107.1(11) . .
C19 C18 Fe3 71.2(6) . .
C17 C18 Fe3 70.3(6) . .
C19 C18 H18 126.4 . .
C17 C18 H18 126.4 . .
Fe3 C18 H18 126.4 . .
C18 C19 C15 109.4(10) . .
C18 C19 Fe3 70.6(6) . .
C15 C19 Fe3 71.8(5) . .
C18 C19 H19 125.3 . .
C15 C19 H19 125.3 . .
Fe3 C19 H19 125.3 . .
C24 C20 C21 108.2(10) . .
C24 C20 Fe4 71.0(6) . .
C21 C20 Fe4 69.7(6) . .
C24 C20 H20 125.9 . .
C21 C20 H20 125.9 . .
Fe4 C20 H20 125.9 . .
C20 C21 C22 108.5(10) . .
C20 C21 Fe4 71.6(6) . .
C22 C21 Fe4 72.0(6) . .
C20 C21 H21 125.7 . .
C22 C21 H21 125.7 . .
Fe4 C21 H21 125.7 . .
C23 C22 C21 105.8(10) . .
C23 C22 Fe4 69.8(5) . .
C21 C22 Fe4 68.6(5) . .
C23 C22 H22 127.1 . .
C21 C22 H22 127.1 . .
Fe4 C22 H22 127.1 . .
C22 C23 C24 108.6(9) . .
C22 C23 Fe4 71.9(5) . .
C24 C23 Fe4 70.6(5) . .
C22 C23 H23 125.7 . .
C24 C23 H23 125.7 . .
Fe4 C23 H23 125.7 . .
C20 C24 C23 108.9(10) . .
C20 C24 Fe4 71.5(6) . .
C23 C24 Fe4 70.5(5) . .
C20 C24 H24 125.6 . .
C23 C24 H24 125.5 . .
Fe4 C24 H24 125.6 . .
C26 C25 C30 120.1(8) . .
C26 C25 P1 117.7(7) . .
C30 C25 P1 122.2(7) . .
C25 C26 C27 120.5(11) . .
C25 C26 H26 119.7 . .
C27 C26 H26 119.7 . .
C28 C27 C26 119.1(11) . .
C28 C27 H27 120.5 . .
C26 C27 H27 120.5 . .
C29 C28 C27 121.2(9) . .
C29 C28 H28 119.4 . .
C27 C28 H28 119.4 . .
C28 C29 C30 120.3(10) . .
C28 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
C25 C30 C29 118.7(10) . .
C25 C30 H30 120.6 . .
C29 C30 H30 120.6 . .
C36 C31 C32 120.1(8) . .
C36 C31 P1 119.2(6) . .
C32 C31 P1 120.7(7) . .
C31 C32 C33 118.8(9) . .
C31 C32 H32 120.6 . .
C33 C32 H32 120.6 . .
C34 C33 C32 120.5(9) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C35 C34 C33 120.2(8) . .
C35 C34 H34 119.9 . .
C33 C34 H34 119.9 . .
C34 C35 C36 119.9(9) . .
C34 C35 H35 120.1 . .
C36 C35 H35 120.1 . .
C35 C36 C31 120.5(8) . .
C35 C36 H36 119.8 . .
C31 C36 H36 119.8 . .
C42 C37 C38 118.5(8) . .
C42 C37 P2 118.2(7) . .
C38 C37 P2 123.3(6) . .
C39 C38 C37 120.2(8) . .
C39 C38 H38 119.9 . .
C37 C38 H38 119.9 . .
C40 C39 C38 120.3(9) . .
C40 C39 H39 119.8 . .
C38 C39 H39 119.8 . .
C39 C40 C41 119.9(8) . .
C39 C40 H40 120.1 . .
C41 C40 H40 120.1 . .
C42 C41 C40 120.0(9) . .
C42 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
C41 C42 C37 121.1(9) . .
C41 C42 H42 119.5 . .
C37 C42 H42 119.5 . .
C44 C43 C48 120.9(7) . .
C44 C43 P2 120.6(6) . .
C48 C43 P2 118.4(6) . .
C43 C44 C45 119.7(8) . .
C43 C44 H44 120.2 . .
C45 C44 H44 120.2 . .
C44 C45 C46 119.4(9) . .
C44 C45 H45 120.3 . .
C46 C45 H45 120.3 . .
C47 C46 C45 120.5(8) . .
C47 C46 H46 119.8 . .
C45 C46 H46 119.8 . .
C46 C47 C48 120.4(9) . .
C46 C47 H47 119.8 . .
C48 C47 H47 119.8 . .
C47 C48 C43 119.1(8) . .
C47 C48 H48 120.4 . .
C43 C48 H48 120.4 . .
Cl3 C49 Cl2 112.6(6) . .
Cl3 C49 H49A 109.1 . .
Cl2 C49 H49A 109.1 . .
Cl3 C49 H49B 109.1 . .
Cl2 C49 H49B 109.1 . .
H49A C49 H49B 107.8 . .
Cl4 C50 Cl4 107.6(13) . 3
Cl4 C50 H50A 110.2 . .
Cl4 C50 H50A 110.2 3 .
Cl4 C50 H50B 110.2 . .
Cl4 C50 H50B 110.2 3 .
H50A C50 H50B 108.5 . .
C1 O1 Pd1 119.5(5) . .
C5 P1 C31 106.2(4) . .
C5 P1 C25 105.0(4) . .
C31 P1 C25 103.5(4) . .
C5 P1 Pd1 101.5(3) . .
C31 P1 Pd1 115.9(3) . .
C25 P1 Pd1 123.1(3) . .
C10 P2 C37 103.7(4) . .
C10 P2 C43 107.1(4) . .
C37 P2 C43 104.4(3) . .
C10 P2 Pd1 104.8(3) . .
C37 P2 Pd1 122.4(3) . .
C43 P2 Pd1 113.3(3) . .
C1 Fe1 C4 98.6(3) . .
C1 Fe1 C3 98.4(3) . .
C4 Fe1 C3 98.7(3) . .
C1 Fe1 C7 148.4(3) . .
C4 Fe1 C7 112.4(3) . .
C3 Fe1 C7 83.5(4) . .
C1 Fe1 C8 147.6(3) . .
C4 Fe1 C8 83.8(4) . .
C3 Fe1 C8 113.3(4) . .
C7 Fe1 C8 38.4(4) . .
C1 Fe1 C9 108.5(3) . .
C4 Fe1 C9 93.1(3) . .
C3 Fe1 C9 148.6(3) . .
C7 Fe1 C9 65.2(4) . .
C8 Fe1 C9 39.2(3) . .
C1 Fe1 C5 91.0(3) . .
C4 Fe1 C5 130.8(3) . .
C3 Fe1 C5 127.6(3) . .
C7 Fe1 C5 64.3(3) . .
C8 Fe1 C5 64.7(3) . .
C9 Fe1 C5 38.8(3) . .
C1 Fe1 C6 109.9(3) . .
C4 Fe1 C6 148.4(3) . .
C3 Fe1 C6 90.6(3) . .
C7 Fe1 C6 38.5(3) . .
C8 Fe1 C6 64.8(3) . .
C9 Fe1 C6 65.5(3) . .
C5 Fe1 C6 38.7(3) . .
C1 Fe1 Fe4 48.7(2) . .
C4 Fe1 Fe4 97.4(2) . .
C3 Fe1 Fe4 50.2(2) . .
C7 Fe1 Fe4 128.6(3) . .
C8 Fe1 Fe4 163.5(3) . .
C9 Fe1 Fe4 156.1(3) . .
C5 Fe1 Fe4 123.6(2) . .
C6 Fe1 Fe4 111.5(2) . .
C1 Fe1 Fe3 94.7(2) . .
C4 Fe1 Fe3 50.4(2) . .
C3 Fe1 Fe3 49.4(2) . .
C7 Fe1 Fe3 109.6(2) . .
C8 Fe1 Fe3 110.8(2) . .
C9 Fe1 Fe3 139.9(2) . .
C5 Fe1 Fe3 173.9(2) . .
C6 Fe1 Fe3 136.4(2) . .
Fe4 Fe1 Fe3 59.66(4) . .
C1 Fe1 Fe2 48.8(2) . .
C4 Fe1 Fe2 50.4(2) . .
C3 Fe1 Fe2 96.4(2) . .
C7 Fe1 Fe2 162.7(2) . .
C8 Fe1 Fe2 129.2(3) . .
C9 Fe1 Fe2 113.3(3) . .
C5 Fe1 Fe2 126.3(2) . .
C6 Fe1 Fe2 158.3(2) . .
Fe4 Fe1 Fe2 60.08(4) . .
Fe3 Fe1 Fe2 59.55(4) . .
C1 Fe2 C4 98.6(3) . .
C1 Fe2 C2 97.4(3) . .
C4 Fe2 C2 100.4(3) . .
C1 Fe2 C11 110.9(3) . .
C4 Fe2 C11 89.3(3) . .
C2 Fe2 C11 148.4(3) . .
C1 Fe2 C13 146.3(3) . .
C4 Fe2 C13 114.4(3) . .
C2 Fe2 C13 83.7(3) . .
C11 Fe2 C13 65.0(3) . .
C1 Fe2 C14 107.6(3) . .
C4 Fe2 C14 148.7(3) . .
C2 Fe2 C14 93.2(3) . .
C11 Fe2 C14 65.7(3) . .
C13 Fe2 C14 39.0(3) . .
C1 Fe2 C12 149.3(3) . .
C4 Fe2 C12 83.0(3) . .
C2 Fe2 C12 112.6(3) . .
C11 Fe2 C12 38.4(3) . .
C13 Fe2 C12 39.1(3) . .
C14 Fe2 C12 65.7(3) . .
C1 Fe2 C10 90.9(3) . .
C4 Fe2 C10 126.4(3) . .
C2 Fe2 C10 130.7(3) . .
C11 Fe2 C10 39.2(3) . .
C13 Fe2 C10 64.6(3) . .
C14 Fe2 C10 38.7(3) . .
C12 Fe2 C10 64.8(3) . .
C1 Fe2 Fe3 95.3(2) . .
C4 Fe2 Fe3 50.6(2) . .
C2 Fe2 Fe3 50.5(2) . .
C11 Fe2 Fe3 135.6(2) . .
C13 Fe2 Fe3 110.5(2) . .
C14 Fe2 Fe3 139.8(2) . .
C12 Fe2 Fe3 108.7(2) . .
C10 Fe2 Fe3 173.5(2) . .
C1 Fe2 Fe4 48.5(2) . .
C4 Fe2 Fe4 96.8(2) . .
C2 Fe2 Fe4 49.8(2) . .
C11 Fe2 Fe4 159.1(2) . .
C13 Fe2 Fe4 128.6(2) . .
C14 Fe2 Fe4 113.3(2) . .
C12 Fe2 Fe4 162.2(2) . .
C10 Fe2 Fe4 126.5(2) . .
Fe3 Fe2 Fe4 59.67(4) . .
C1 Fe2 Fe1 49.0(2) . .
C4 Fe2 Fe1 50.3(2) . .
C2 Fe2 Fe1 97.0(2) . .
C11 Fe2 Fe1 111.9(2) . .
C13 Fe2 Fe1 164.6(2) . .
C14 Fe2 Fe1 155.4(2) . .
C12 Fe2 Fe1 128.9(2) . .
C10 Fe2 Fe1 123.5(2) . .
Fe3 Fe2 Fe1 60.13(4) . .
Fe4 Fe2 Fe1 59.54(4) . .
C3 Fe3 C4 101.4(3) . .
C3 Fe3 C2 99.5(3) . .
C4 Fe3 C2 101.4(3) . .
C3 Fe3 C16 103.8(4) . .
C4 Fe3 C16 92.7(5) . .
C2 Fe3 C16 149.8(4) . .
C3 Fe3 C18 104.6(4) . .
C4 Fe3 C18 149.2(4) . .
C2 Fe3 C18 90.4(5) . .
C16 Fe3 C18 65.3(5) . .
C3 Fe3 C17 83.5(4) . .
C4 Fe3 C17 129.6(6) . .
C2 Fe3 C17 127.6(6) . .
C16 Fe3 C17 38.9(5) . .
C18 Fe3 C17 39.9(5) . .
C3 Fe3 C19 142.8(4) . .
C4 Fe3 C19 113.7(4) . .
C2 Fe3 C19 85.9(4) . .
C16 Fe3 C19 63.9(4) . .
C18 Fe3 C19 38.2(4) . .
C17 Fe3 C19 65.0(4) . .
C3 Fe3 C15 141.5(4) . .
C4 Fe3 C15 84.9(4) . .
C2 Fe3 C15 116.6(4) . .
C16 Fe3 C15 37.7(4) . .
C18 Fe3 C15 64.4(4) . .
C17 Fe3 C15 64.5(5) . .
C19 Fe3 C15 38.2(4) . .
C3 Fe3 Fe4 50.7(2) . .
C4 Fe3 Fe4 97.6(2) . .
C2 Fe3 Fe4 50.3(2) . .
C16 Fe3 Fe4 153.9(4) . .
C18 Fe3 Fe4 111.7(3) . .
C17 Fe3 Fe4 121.4(4) . .
C19 Fe3 Fe4 131.1(3) . .
C15 Fe3 Fe4 167.0(3) . .
C3 Fe3 Fe2 99.2(3) . .
C4 Fe3 Fe2 50.8(2) . .
C2 Fe3 Fe2 51.4(2) . .
C16 Fe3 Fe2 140.3(4) . .
C18 Fe3 Fe2 138.0(4) . .
C17 Fe3 Fe2 177.2(3) . .
C19 Fe3 Fe2 112.2(3) . .
C15 Fe3 Fe2 113.3(3) . .
Fe4 Fe3 Fe2 60.40(5) . .
C3 Fe3 Fe1 52.1(3) . .
C4 Fe3 Fe1 50.4(2) . .
C2 Fe3 Fe1 97.8(2) . .
C16 Fe3 Fe1 111.6(3) . .
C18 Fe3 Fe1 156.3(4) . .
C17 Fe3 Fe1 122.3(4) . .
C19 Fe3 Fe1 164.0(3) . .
C15 Fe3 Fe1 128.8(3) . .
Fe4 Fe3 Fe1 59.84(4) . .
Fe2 Fe3 Fe1 60.32(4) . .
C1 Fe4 C2 99.4(3) . .
C1 Fe4 C3 101.3(3) . .
C2 Fe4 C3 99.4(4) . .
C1 Fe4 C21 94.0(4) . .
C2 Fe4 C21 148.6(4) . .
C3 Fe4 C21 105.6(5) . .
C1 Fe4 C23 152.1(4) . .
C2 Fe4 C23 92.0(4) . .
C3 Fe4 C23 101.8(4) . .
C21 Fe4 C23 64.7(4) . .
C1 Fe4 C24 116.7(4) . .
C2 Fe4 C24 84.5(4) . .
C3 Fe4 C24 140.7(4) . .
C21 Fe4 C24 64.1(4) . .
C23 Fe4 C24 38.9(4) . .
C1 Fe4 C20 87.8(3) . .
C2 Fe4 C20 113.3(4) . .
C3 Fe4 C20 144.1(5) . .
C21 Fe4 C20 38.7(4) . .
C23 Fe4 C20 64.3(4) . .
C24 Fe4 C20 37.5(4) . .
C1 Fe4 C22 130.8(4) . .
C2 Fe4 C22 128.4(4) . .
C3 Fe4 C22 83.5(4) . .
C21 Fe4 C22 39.4(4) . .
C23 Fe4 C22 38.4(4) . .
C24 Fe4 C22 64.7(4) . .
C20 Fe4 C22 65.1(4) . .
C1 Fe4 Fe3 95.9(2) . .
C2 Fe4 Fe3 50.9(2) . .
C3 Fe4 Fe3 50.1(3) . .
C21 Fe4 Fe3 155.1(4) . .
C23 Fe4 Fe3 110.9(3) . .
C24 Fe4 Fe3 129.2(3) . .
C20 Fe4 Fe3 164.2(4) . .
C22 Fe4 Fe3 121.5(3) . .
C1 Fe4 Fe1 49.5(2) . .
C2 Fe4 Fe1 98.8(2) . .
C3 Fe4 Fe1 52.4(2) . .
C21 Fe4 Fe1 111.4(3) . .
C23 Fe4 Fe1 153.2(3) . .
C24 Fe4 Fe1 166.1(3) . .
C20 Fe4 Fe1 130.8(3) . .
C22 Fe4 Fe1 121.1(3) . .
Fe3 Fe4 Fe1 60.50(4) . .
C1 Fe4 Fe2 49.1(2) . .
C2 Fe4 Fe2 51.3(2) . .
C3 Fe4 Fe2 98.3(3) . .
C21 Fe4 Fe2 139.7(4) . .
C23 Fe4 Fe2 140.6(3) . .
C24 Fe4 Fe2 113.6(3) . .
C20 Fe4 Fe2 113.2(3) . .
C22 Fe4 Fe2 178.2(3) . .
Fe3 Fe4 Fe2 59.92(4) . .
Fe1 Fe4 Fe2 60.38(4) . .
O1 Pd1 Cl1 177.59(16) . .
O1 Pd1 P1 83.10(15) . .
Cl1 Pd1 P1 94.73(8) . .
O1 Pd1 P2 84.00(15) . .
Cl1 Pd1 P2 98.03(8) . .
P1 Pd1 P2 165.57(7) . .
F1 B1 F3' 120.4(18) . .
F1 B1 F2 116.2(17) . .
F3' B1 F2 121.2(16) . .
F1 B1 F3 132(2) . .
F3' B1 F3 42.0(10) . .
F2 B1 F3 104.6(12) . .
F1 B1 F4' 51.8(14) . .
F3' B1 F4' 95.9(17) . .
F2 B1 F4' 106.7(15) . .
F3 B1 F4' 137.0(17) . .
F1 B1 F1' 50.1(14) . .
F3' B1 F1' 115.5(16) . .
F2 B1 F1' 112.0(14) . .
F3 B1 F1' 93.1(14) . .
F4' B1 F1' 101.5(15) . .
F1 B1 F4 101(2) . .
F3' B1 F4 53.5(14) . .
F2 B1 F4 102.3(18) . .
F3 B1 F4 93.4(17) . .
F4' B1 F4 51.7(14) . .
F1' B1 F4 142.1(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.287(9) .
C1 Fe4 1.909(7) .
C1 Fe2 1.927(8) .
C1 Fe1 1.932(8) .
C2 O2 1.195(9) .
C2 Fe4 1.968(8) .
C2 Fe3 1.984(8) .
C2 Fe2 2.009(8) .
C3 O3 1.202(9) .
C3 Fe3 1.960(9) .
C3 Fe4 1.977(8) .
C3 Fe1 2.039(9) .
C4 O4 1.201(9) .
C4 Fe3 1.984(8) .
C4 Fe1 1.984(8) .
C4 Fe2 1.988(8) .
C5 C9 1.414(11) .
C5 C6 1.416(11) .
C5 P1 1.812(8) .
C5 Fe1 2.135(8) .
C6 C7 1.403(11) .
C6 Fe1 2.143(8) .
C6 H6 1.0000 .
C7 C8 1.388(13) .
C7 Fe1 2.109(8) .
C7 H7 1.0000 .
C8 C9 1.419(12) .
C8 Fe1 2.113(8) .
C8 H8 1.0000 .
C9 Fe1 2.116(8) .
C9 H9 1.0000 .
C10 C14 1.426(10) .
C10 C11 1.436(10) .
C10 P2 1.801(8) .
C10 Fe2 2.172(8) .
C11 C12 1.397(11) .
C11 Fe2 2.110(8) .
C11 H11 1.0000 .
C12 C13 1.426(12) .
C12 Fe2 2.137(8) .
C12 H12 1.0000 .
C13 C14 1.420(11) .
C13 Fe2 2.120(8) .
C13 H13 1.0000 .
C14 Fe2 2.133(8) .
C14 H14 1.0000 .
C15 C16 1.361(15) .
C15 C19 1.377(13) .
C15 Fe3 2.118(9) .
C15 H15 1.0000 .
C16 C17 1.393(17) .
C16 Fe3 2.088(10) .
C16 H16 1.0000 .
C17 C18 1.428(17) .
C17 Fe3 2.095(10) .
C17 H17 1.0000 .
C18 C19 1.370(15) .
C18 Fe3 2.088(10) .
C18 H18 1.0000 .
C19 Fe3 2.096(9) .
C19 H19 1.0000 .
C20 C24 1.346(14) .
C20 C21 1.383(16) .
C20 Fe4 2.097(9) .
C20 H20 1.0000 .
C21 C22 1.412(15) .
C21 Fe4 2.073(10) .
C21 H21 1.0000 .
C22 C23 1.382(13) .
C22 Fe4 2.117(9) .
C22 H22 1.0000 .
C23 C24 1.392(13) .
C23 Fe4 2.090(9) .
C23 H23 1.0000 .
C24 Fe4 2.091(9) .
C24 H24 1.0000 .
C25 C26 1.374(13) .
C25 C30 1.384(12) .
C25 P1 1.822(8) .
C26 C27 1.390(12) .
C26 H26 0.9500 .
C27 C28 1.378(16) .
C27 H27 0.9500 .
C28 C29 1.348(16) .
C28 H28 0.9500 .
C29 C30 1.414(12) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C36 1.390(11) .
C31 C32 1.391(11) .
C31 P1 1.817(8) .
C32 C33 1.397(12) .
C32 H32 0.9500 .
C33 C34 1.391(12) .
C33 H33 0.9500 .
C34 C35 1.375(12) .
C34 H34 0.9500 .
C35 C36 1.384(11) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C42 1.392(11) .
C37 C38 1.392(11) .
C37 P2 1.814(8) .
C38 C39 1.387(12) .
C38 H38 0.9500 .
C39 C40 1.376(13) .
C39 H39 0.9500 .
C40 C41 1.381(12) .
C40 H40 0.9500 .
C41 C42 1.371(12) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 C44 1.378(11) .
C43 C48 1.389(11) .
C43 P2 1.822(8) .
C44 C45 1.392(11) .
C44 H44 0.9500 .
C45 C46 1.392(13) .
C45 H45 0.9500 .
C46 C47 1.373(13) .
C46 H46 0.9500 .
C47 C48 1.387(11) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 Cl3 1.734(13) .
C49 Cl2 1.764(13) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 Cl4 1.780(15) .
C50 Cl4 1.780(15) 3
C50 H50A 0.9900 .
C50 H50B 0.9900 .
O1 Pd1 2.028(5) .
P1 Pd1 2.296(2) .
P2 Pd1 2.305(2) .
Fe1 Fe4 2.5139(16) .
Fe1 Fe3 2.5307(16) .
Fe1 Fe2 2.5354(16) .
Fe2 Fe3 2.5157(16) .
Fe2 Fe4 2.5279(16) .
Fe3 Fe4 2.5094(16) .
Pd1 Cl1 2.257(2) .
B1 F1 1.17(2) .
B1 F3' 1.30(2) .
B1 F2 1.351(15) .
B1 F3 1.41(2) .
B1 F4' 1.41(2) .
B1 F1' 1.46(2) .
B1 F4 1.56(4) .
