#------------------------------------------------------------------------------
#$Date: 2016-11-08 22:08:02 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188241 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/07/7040703.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_7040703
loop_
_publ_author_name
'Pranckevicius, Conor'
'Iovan, Diana A.'
'Stephan, Douglas W.'
_publ_section_title
;
 Three and four coordinate Fe carbodiphosphorane complexes.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16820
_journal_page_last               16825
_journal_paper_doi               10.1039/c6dt03453e
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C76.5 H66 Cl5 Fe2 O0.5 P4'
_chemical_formula_weight         1406.12
_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
_audit_update_record
;
2016-09-01 deposited with the CCDC.
2016-09-23 downloaded from the CCDC.
;
_cell_angle_alpha                116.156(7)
_cell_angle_beta                 90.164(8)
_cell_angle_gamma                90.169(8)
_cell_formula_units_Z            2
_cell_length_a                   14.084(2)
_cell_length_b                   15.641(2)
_cell_length_c                   17.663(3)
_cell_measurement_reflns_used    9669
_cell_measurement_temperature    148(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.32
_cell_volume                     3492.4(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      148(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  kappa
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            54410
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.197
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         12042
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0716
_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)+(0.1038P)²+16.6550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2074
_reflns_number_gt                10043
_reflns_number_total             12042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03453e2.cif
_cod_data_source_block           cp069_0ma
_cod_depositor_comments
'Adding full bibliography for 7040703--7040706.cif.'
_cod_original_cell_volume        3492.3(9)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C76.50 H66 Cl5 Fe2 O0.50 P4'
_cod_database_code               7040703
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 0.52023(8) 0.62850(8) 0.04896(7) 0.0279(3) Uani 1 1 d . . .
Fe2 Fe -0.08522(8) 0.67442(8) 0.58865(7) 0.0282(3) Uani 1 1 d . . .
Cl1 Cl 0.42708(15) 0.50590(15) -0.06977(13) 0.0356(5) Uani 1 1 d . . .
Cl2 Cl 0.65674(15) 0.70048(17) 0.03327(14) 0.0405(5) Uani 1 1 d . . .
Cl3 Cl -0.12221(16) 0.52814(16) 0.57129(15) 0.0423(5) Uani 1 1 d . . .
Cl4 Cl -0.19929(15) 0.75346(17) 0.55936(14) 0.0403(5) Uani 1 1 d . . .
P1 P 0.39212(13) 0.81633(15) 0.10655(12) 0.0240(4) Uani 1 1 d . . .
P2 P 0.42157(14) 0.74190(14) 0.23277(12) 0.0237(4) Uani 1 1 d . . .
P3 P 0.06070(13) 0.75003(14) 0.74493(12) 0.0229(4) Uani 1 1 d . . .
P4 P 0.09184(14) 0.81700(14) 0.61210(12) 0.0245(4) Uani 1 1 d . . .
C2 C 0.4359(5) 0.7329(6) 0.1333(5) 0.0262(17) Uani 1 1 d . . .
C3 C 0.2648(5) 0.8040(6) 0.0816(5) 0.0278(17) Uani 1 1 d . . .
C4 C 0.2202(6) 0.8653(7) 0.0539(5) 0.037(2) Uani 1 1 d . . .
H4A H 0.2546 0.9156 0.0500 0.045 Uiso 1 1 calc R . .
C5 C 0.1242(7) 0.8506(8) 0.0321(5) 0.045(2) Uani 1 1 d . . .
H5A H 0.0933 0.8917 0.0132 0.054 Uiso 1 1 calc R . .
C6 C 0.0733(7) 0.7791(8) 0.0372(5) 0.050(3) Uani 1 1 d . . .
H6A H 0.0078 0.7714 0.0227 0.060 Uiso 1 1 calc R . .
C7 C 0.1175(7) 0.7172(8) 0.0636(6) 0.047(2) Uani 1 1 d . . .
H7A H 0.0828 0.6667 0.0666 0.056 Uiso 1 1 calc R . .
C8 C 0.2136(6) 0.7307(6) 0.0856(5) 0.0335(19) Uani 1 1 d . . .
H8A H 0.2442 0.6888 0.1036 0.040 Uiso 1 1 calc R . .
C9 C 0.4412(5) 0.8048(6) 0.0073(5) 0.0261(17) Uani 1 1 d . . .
C10 C 0.4997(6) 0.8761(6) 0.0018(5) 0.0305(18) Uani 1 1 d . . .
H10A H 0.5146 0.9333 0.0504 0.037 Uiso 1 1 calc R . .
C11 C 0.5346(6) 0.8590(7) -0.0779(6) 0.038(2) Uani 1 1 d . . .
H11A H 0.5749 0.9046 -0.0836 0.046 Uiso 1 1 calc R . .
C12 C 0.5108(7) 0.7762(7) -0.1481(6) 0.044(2) Uani 1 1 d . . .
H12A H 0.5358 0.7651 -0.2016 0.052 Uiso 1 1 calc R . .
C13 C 0.4511(7) 0.7092(7) -0.1419(5) 0.045(2) Uani 1 1 d . . .
H13A H 0.4347 0.6531 -0.1910 0.054 Uiso 1 1 calc R . .
C14 C 0.4153(6) 0.7235(6) -0.0649(5) 0.0348(19) Uani 1 1 d . . .
H14A H 0.3731 0.6781 -0.0610 0.042 Uiso 1 1 calc R . .
C15 C 0.4144(6) 0.9394(5) 0.1823(5) 0.0271(17) Uani 1 1 d . . .
C16 C 0.3415(6) 1.0015(6) 0.2196(5) 0.0301(18) Uani 1 1 d . . .
H16A H 0.2774 0.9814 0.2056 0.036 Uiso 1 1 calc R . .
C17 C 0.3627(7) 1.0958(7) 0.2789(6) 0.041(2) Uani 1 1 d . . .
H17A H 0.3123 1.1392 0.3045 0.050 Uiso 1 1 calc R . .
C18 C 0.4567(7) 1.1266(7) 0.3007(5) 0.040(2) Uani 1 1 d . . .
H18A H 0.4699 1.1906 0.3399 0.048 Uiso 1 1 calc R . .
C19 C 0.5296(7) 1.0633(6) 0.2648(5) 0.039(2) Uani 1 1 d . . .
H19A H 0.5936 1.0834 0.2796 0.046 Uiso 1 1 calc R . .
C20 C 0.5098(6) 0.9695(6) 0.2065(5) 0.0327(19) Uani 1 1 d . . .
H20A H 0.5603 0.9257 0.1829 0.039 Uiso 1 1 calc R . .
C21 C 0.3490(5) 0.6471(6) 0.2378(5) 0.0271(17) Uani 1 1 d . . .
C22 C 0.3423(6) 0.5587(6) 0.1686(6) 0.041(2) Uani 1 1 d . . .
H22A H 0.3705 0.5488 0.1166 0.049 Uiso 1 1 calc R . .
C23 C 0.2938(8) 0.4836(8) 0.1754(7) 0.058(3) Uani 1 1 d . . .
H23A H 0.2909 0.4227 0.1282 0.070 Uiso 1 1 calc R . .
C24 C 0.2511(8) 0.4970(7) 0.2487(7) 0.054(3) Uani 1 1 d . . .
H24A H 0.2181 0.4461 0.2525 0.064 Uiso 1 1 calc R . .
C25 C 0.2560(6) 0.5845(7) 0.3171(6) 0.041(2) Uani 1 1 d . . .
H25A H 0.2261 0.5939 0.3683 0.049 Uiso 1 1 calc R . .
C26 C 0.3046(6) 0.6603(6) 0.3124(5) 0.0320(19) Uani 1 1 d . . .
H26A H 0.3073 0.7206 0.3601 0.038 Uiso 1 1 calc R . .
C27 C 0.3688(6) 0.8511(5) 0.3112(5) 0.0244(16) Uani 1 1 d . . .
C28 C 0.2696(6) 0.8595(7) 0.3142(5) 0.036(2) Uani 1 1 d . . .
H28A H 0.2314 0.8099 0.2743 0.043 Uiso 1 1 calc R . .
C29 C 0.2284(7) 0.9383(7) 0.3739(6) 0.039(2) Uani 1 1 d . . .
H29A H 0.1611 0.9430 0.3774 0.046 Uiso 1 1 calc R . .
C30 C 0.2849(7) 1.0125(7) 0.4303(6) 0.044(2) Uani 1 1 d . . .
H30A H 0.2555 1.0684 0.4711 0.053 Uiso 1 1 calc R . .
C31 C 0.3838(7) 1.0063(7) 0.4279(5) 0.038(2) Uani 1 1 d . . .
H31A H 0.4217 1.0571 0.4668 0.046 Uiso 1 1 calc R . .
C32 C 0.4245(6) 0.9266(6) 0.3692(5) 0.0311(18) Uani 1 1 d . . .
H32A H 0.4917 0.9214 0.3670 0.037 Uiso 1 1 calc R . .
C33 C 0.5350(5) 0.7387(5) 0.2833(5) 0.0229(16) Uani 1 1 d . . .
C34 C 0.5389(6) 0.7100(7) 0.3471(5) 0.038(2) Uani 1 1 d . . .
H34A H 0.4838 0.6847 0.3609 0.046 Uiso 1 1 calc R . .
C35 C 0.6226(6) 0.7183(7) 0.3907(5) 0.039(2) Uani 1 1 d . . .
H35A H 0.6231 0.7015 0.4362 0.047 Uiso 1 1 calc R . .
C36 C 0.7045(6) 0.7499(7) 0.3705(5) 0.034(2) Uani 1 1 d . . .
H36A H 0.7619 0.7545 0.4005 0.041 Uiso 1 1 calc R . .
C37 C 0.7009(6) 0.7754(7) 0.3039(6) 0.041(2) Uani 1 1 d . . .
H37A H 0.7573 0.7961 0.2875 0.049 Uiso 1 1 calc R . .
C38 C 0.6168(6) 0.7710(7) 0.2615(6) 0.037(2) Uani 1 1 d . . .
H38A H 0.6154 0.7902 0.2175 0.044 Uiso 1 1 calc R . .
C40 C 0.0360(5) 0.7460(5) 0.6486(5) 0.0247(16) Uani 1 1 d . . .
C41 C 0.1244(6) 0.6485(6) 0.7415(5) 0.0266(17) Uani 1 1 d . . .
C42 C 0.1290(6) 0.5663(6) 0.6649(5) 0.0324(18) Uani 1 1 d . . .
H42A H 0.0970 0.5632 0.6164 0.039 Uiso 1 1 calc R . .
C43 C 0.1811(6) 0.4893(6) 0.6609(5) 0.036(2) Uani 1 1 d . . .
H43A H 0.1880 0.4343 0.6087 0.043 Uiso 1 1 calc R . .
C44 C 0.2234(7) 0.4928(7) 0.7342(6) 0.046(2) Uani 1 1 d . . .
H44A H 0.2566 0.4388 0.7315 0.055 Uiso 1 1 calc R . .
C45 C 0.2177(6) 0.5725(6) 0.8093(6) 0.037(2) Uani 1 1 d . . .
H45A H 0.2474 0.5735 0.8581 0.045 Uiso 1 1 calc R . .
C46 C 0.1691(6) 0.6519(6) 0.8149(5) 0.0304(18) Uani 1 1 d . . .
H46A H 0.1658 0.7076 0.8670 0.036 Uiso 1 1 calc R . .
C47 C 0.1309(6) 0.8539(6) 0.8186(5) 0.0280(17) Uani 1 1 d . . .
C48 C 0.2297(6) 0.8515(6) 0.8193(5) 0.0275(17) Uani 1 1 d . . .
H48A H 0.2613 0.7948 0.7826 0.033 Uiso 1 1 calc R . .
C49 C 0.2832(6) 0.9302(7) 0.8727(5) 0.036(2) Uani 1 1 d . . .
H49A H 0.3506 0.9268 0.8719 0.043 Uiso 1 1 calc R . .
C50 C 0.2384(7) 1.0137(7) 0.9272(6) 0.040(2) Uani 1 1 d . . .
H50A H 0.2742 1.0679 0.9638 0.048 Uiso 1 1 calc R . .
C51 C 0.1411(6) 1.0157(6) 0.9264(5) 0.0338(19) Uani 1 1 d . . .
H51A H 0.1098 1.0725 0.9635 0.041 Uiso 1 1 calc R . .
C52 C 0.0861(6) 0.9377(5) 0.8733(5) 0.0265(16) Uani 1 1 d . . .
H52A H 0.0188 0.9418 0.8744 0.032 Uiso 1 1 calc R . .
C53 C -0.0493(5) 0.7534(5) 0.7987(5) 0.0237(16) Uani 1 1 d . . .
C54 C -0.1250(6) 0.8063(6) 0.7914(5) 0.0319(19) Uani 1 1 d . . .
H54A H -0.1190 0.8395 0.7577 0.038 Uiso 1 1 calc R . .
C55 C -0.2081(6) 0.8106(6) 0.8329(5) 0.0347(19) Uani 1 1 d . . .
H55A H -0.2601 0.8451 0.8259 0.042 Uiso 1 1 calc R . .
C56 C -0.2185(6) 0.7658(6) 0.8847(5) 0.0331(19) Uani 1 1 d . . .
H56A H -0.2767 0.7696 0.9130 0.040 Uiso 1 1 calc R . .
C57 C -0.1435(6) 0.7158(6) 0.8945(5) 0.0348(19) Uani 1 1 d . . .
H57A H -0.1492 0.6861 0.9310 0.042 Uiso 1 1 calc R . .
C58 C -0.0593(6) 0.7084(6) 0.8516(5) 0.0304(18) Uani 1 1 d . . .
H58A H -0.0082 0.6727 0.8580 0.037 Uiso 1 1 calc R . .
C59 C 0.2164(6) 0.7959(6) 0.5852(5) 0.0311(18) Uani 1 1 d . . .
C60 C 0.2653(6) 0.8485(7) 0.5524(5) 0.035(2) Uani 1 1 d . . .
H60A H 0.2349 0.9004 0.5482 0.042 Uiso 1 1 calc R . .
C61 C 0.3588(6) 0.8260(8) 0.5252(5) 0.046(2) Uani 1 1 d . . .
H61A H 0.3931 0.8629 0.5037 0.055 Uiso 1 1 calc R . .
C62 C 0.3999(7) 0.7494(8) 0.5303(6) 0.049(3) Uani 1 1 d . . .
H62A H 0.4635 0.7336 0.5120 0.059 Uiso 1 1 calc R . .
C63 C 0.3509(7) 0.6937(8) 0.5616(6) 0.047(2) Uani 1 1 d . . .
H63A H 0.3812 0.6412 0.5647 0.057 Uiso 1 1 calc R . .
C64 C 0.2591(6) 0.7158(6) 0.5876(5) 0.035(2) Uani 1 1 d . . .
H64A H 0.2243 0.6774 0.6071 0.042 Uiso 1 1 calc R . .
C65 C 0.0857(6) 0.9437(6) 0.6811(5) 0.0275(17) Uani 1 1 d . . .
C66 C -0.0054(6) 0.9817(6) 0.7011(5) 0.0333(19) Uani 1 1 d . . .
H66A H -0.0601 0.9438 0.6765 0.040 Uiso 1 1 calc R . .
C67 C -0.0133(7) 1.0772(6) 0.7586(5) 0.038(2) Uani 1 1 d . . .
H67A H -0.0746 1.1048 0.7725 0.046 Uiso 1 1 calc R . .
C68 C 0.0663(7) 1.1337(6) 0.7964(5) 0.040(2) Uani 1 1 d . . .
H68A H 0.0585 1.1989 0.8347 0.048 Uiso 1 1 calc R . .
C69 C 0.1568(7) 1.0952(7) 0.7782(5) 0.037(2) Uani 1 1 d . . .
H69A H 0.2112 1.1324 0.8049 0.045 Uiso 1 1 calc R . .
C70 C 0.1653(6) 1.0008(6) 0.7199(5) 0.0298(18) Uani 1 1 d . . .
H70A H 0.2268 0.9738 0.7056 0.036 Uiso 1 1 calc R . .
C71 C 0.0389(6) 0.7954(6) 0.5107(5) 0.0270(17) Uani 1 1 d . . .
C72 C 0.0394(6) 0.7023(6) 0.4472(5) 0.035(2) Uani 1 1 d . . .
H72A H 0.0641 0.6528 0.4586 0.042 Uiso 1 1 calc R . .
C73 C 0.0045(6) 0.6813(6) 0.3680(5) 0.037(2) Uani 1 1 d . . .
H73A H 0.0049 0.6174 0.3254 0.044 Uiso 1 1 calc R . .
C74 C -0.0310(6) 0.7529(7) 0.3502(6) 0.039(2) Uani 1 1 d . . .
H74A H -0.0551 0.7383 0.2956 0.046 Uiso 1 1 calc R . .
C75 C -0.0313(7) 0.8452(6) 0.4121(5) 0.040(2) Uani 1 1 d . . .
H75A H -0.0550 0.8946 0.4000 0.048 Uiso 1 1 calc R . .
C76 C 0.0033(6) 0.8666(6) 0.4929(5) 0.0329(19) Uani 1 1 d . . .
H76A H 0.0024 0.9305 0.5356 0.039 Uiso 1 1 calc R . .
Cl5 Cl 0.0951(6) 0.4730(6) 0.0492(6) 0.110(3) Uani 0.50 1 d PD A -1
C90 C 0.1785(15) 0.4705(17) -0.0190(13) 0.100(12) Uani 0.50 1 d PD A -1
H90A H 0.1912 0.5350 -0.0141 0.121 Uiso 0.50 1 calc PR A -1
H90B H 0.2384 0.4431 -0.0102 0.121 Uiso 0.50 1 calc PR A -1
Cl6 Cl 0.1299(8) 0.4012(8) -0.1107(7) 0.128(4) Uani 0.50 1 d PD A -1
O1 O 0.5159(15) 0.5157(14) 0.4932(14) 0.094(5) Uani 0.50 1 d PD B -3
C80 C 0.4202(18) 0.4261(17) 0.3700(19) 0.094(5) Uani 0.50 1 d PD B -3
H80A H 0.4085 0.4096 0.3105 0.141 Uiso 0.50 1 calc PR B -3
H80B H 0.3641 0.4576 0.4032 0.141 Uiso 0.50 1 calc PR B -3
H80C H 0.4333 0.3680 0.3763 0.141 Uiso 0.50 1 calc PR B -3
C81 C 0.5038(17) 0.4921(17) 0.4009(15) 0.094(5) Uani 0.50 1 d PD B -3
H81A H 0.4922 0.5507 0.3941 0.113 Uiso 0.50 1 calc PR B -3
H81B H 0.5615 0.4608 0.3690 0.113 Uiso 0.50 1 calc PR B -3
C82 C 0.5968(16) 0.5763(16) 0.5227(16) 0.094(5) Uani 0.50 1 d PD B -3
H82A H 0.5888 0.6307 0.5089 0.113 Uiso 0.50 1 calc PR B -3
H82B H 0.6536 0.5405 0.4925 0.113 Uiso 0.50 1 calc PR B -3
C83 C 0.613(2) 0.6136(18) 0.6148(16) 0.094(5) Uani 0.50 1 d PD B -3
H83A H 0.6695 0.6552 0.6311 0.141 Uiso 0.50 1 calc PR B -3
H83B H 0.6238 0.5603 0.6289 0.141 Uiso 0.50 1 calc PR B -3
H83C H 0.5578 0.6499 0.6454 0.141 Uiso 0.50 1 calc PR B -3
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'
Cl Cl 0.1484 0.1585 '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'
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
C2 Fe1 Cl2 107.5(2) . .
C2 Fe1 Cl1 122.8(2) . 2_665
Cl2 Fe1 Cl1 105.41(9) . 2_665
C2 Fe1 Cl1 112.3(2) . .
Cl2 Fe1 Cl1 124.66(9) . .
Cl1 Fe1 Cl1 83.73(8) 2_665 .
C40 Fe2 Cl4 119.1(2) . .
C40 Fe2 Cl3 123.7(2) . .
Cl4 Fe2 Cl3 116.31(10) . .
Fe1 Cl1 Fe1 96.27(8) 2_665 .
C2 P1 C9 111.7(3) . .
C2 P1 C15 115.4(4) . .
C9 P1 C15 105.5(4) . .
C2 P1 C3 114.4(4) . .
C9 P1 C3 100.7(3) . .
C15 P1 C3 107.7(4) . .
C2 P2 C27 117.1(3) . .
C2 P2 C21 114.5(4) . .
C27 P2 C21 104.0(4) . .
C2 P2 C33 112.7(3) . .
C27 P2 C33 101.9(3) . .
C21 P2 C33 105.2(3) . .
C40 P3 C41 114.9(4) . .
C40 P3 C53 109.3(4) . .
C41 P3 C53 105.6(3) . .
C40 P3 C47 116.2(4) . .
C41 P3 C47 104.2(4) . .
C53 P3 C47 105.8(4) . .
C40 P4 C59 118.2(4) . .
C40 P4 C65 115.0(3) . .
C59 P4 C65 104.2(4) . .
C40 P4 C71 108.4(4) . .
C59 P4 C71 101.7(3) . .
C65 P4 C71 108.2(3) . .
P1 C2 P2 121.3(4) . .
P1 C2 Fe1 118.6(4) . .
P2 C2 Fe1 119.8(4) . .
C8 C3 C4 119.6(8) . .
C8 C3 P1 119.8(6) . .
C4 C3 P1 120.5(7) . .
C5 C4 C3 118.4(9) . .
C5 C4 H4A 120.8 . .
C3 C4 H4A 120.8 . .
C6 C5 C4 121.9(9) . .
C6 C5 H5A 119.1 . .
C4 C5 H5A 119.1 . .
C5 C6 C7 120.0(9) . .
C5 C6 H6A 120.0 . .
C7 C6 H6A 120.0 . .
C6 C7 C8 119.0(10) . .
C6 C7 H7A 120.5 . .
C8 C7 H7A 120.5 . .
C3 C8 C7 121.1(8) . .
C3 C8 H8A 119.5 . .
C7 C8 H8A 119.5 . .
C14 C9 C10 120.8(7) . .
C14 C9 P1 116.5(6) . .
C10 C9 P1 122.6(6) . .
C11 C10 C9 117.6(8) . .
C11 C10 H10A 121.2 . .
C9 C10 H10A 121.2 . .
C12 C11 C10 120.4(8) . .
C12 C11 H11A 119.8 . .
C10 C11 H11A 119.8 . .
C11 C12 C13 121.0(8) . .
C11 C12 H12A 119.5 . .
C13 C12 H12A 119.5 . .
C14 C13 C12 120.3(9) . .
C14 C13 H13A 119.9 . .
C12 C13 H13A 119.9 . .
C13 C14 C9 119.7(8) . .
C13 C14 H14A 120.1 . .
C9 C14 H14A 120.1 . .
C16 C15 C20 119.6(8) . .
C16 C15 P1 121.5(7) . .
C20 C15 P1 118.7(6) . .
C15 C16 C17 119.2(8) . .
C15 C16 H16A 120.4 . .
C17 C16 H16A 120.4 . .
C18 C17 C16 121.3(8) . .
C18 C17 H17A 119.4 . .
C16 C17 H17A 119.4 . .
C19 C18 C17 119.3(9) . .
C19 C18 H18A 120.3 . .
C17 C18 H18A 120.3 . .
C18 C19 C20 120.1(9) . .
C18 C19 H19A 119.9 . .
C20 C19 H19A 119.9 . .
C19 C20 C15 120.4(8) . .
C19 C20 H20A 119.8 . .
C15 C20 H20A 119.8 . .
C22 C21 C26 118.6(7) . .
C22 C21 P2 120.4(6) . .
C26 C21 P2 120.8(7) . .
C21 C22 C23 120.1(8) . .
C21 C22 H22A 120.0 . .
C23 C22 H22A 120.0 . .
C24 C23 C22 120.8(10) . .
C24 C23 H23A 119.6 . .
C22 C23 H23A 119.6 . .
C23 C24 C25 119.7(9) . .
C23 C24 H24A 120.2 . .
C25 C24 H24A 120.2 . .
C24 C25 C26 120.8(8) . .
C24 C25 H25A 119.6 . .
C26 C25 H25A 119.6 . .
C21 C26 C25 120.1(8) . .
C21 C26 H26A 120.0 . .
C25 C26 H26A 120.0 . .
C28 C27 C32 119.2(7) . .
C28 C27 P2 118.8(7) . .
C32 C27 P2 122.0(6) . .
C29 C28 C27 120.0(9) . .
C29 C28 H28A 120.0 . .
C27 C28 H28A 120.0 . .
C28 C29 C30 119.7(9) . .
C28 C29 H29A 120.1 . .
C30 C29 H29A 120.1 . .
C29 C30 C31 121.3(9) . .
C29 C30 H30A 119.4 . .
C31 C30 H30A 119.4 . .
C32 C31 C30 118.7(9) . .
C32 C31 H31A 120.7 . .
C30 C31 H31A 120.7 . .
C31 C32 C27 121.0(8) . .
C31 C32 H32A 119.5 . .
C27 C32 H32A 119.5 . .
C38 C33 C34 119.0(7) . .
C38 C33 P2 119.8(5) . .
C34 C33 P2 121.1(6) . .
C35 C34 C33 120.1(8) . .
C35 C34 H34A 119.9 . .
C33 C34 H34A 119.9 . .
C36 C35 C34 122.1(7) . .
C36 C35 H35A 119.0 . .
C34 C35 H35A 119.0 . .
C35 C36 C37 117.5(8) . .
C35 C36 H36A 121.3 . .
C37 C36 H36A 121.3 . .
C38 C37 C36 121.3(8) . .
C38 C37 H37A 119.4 . .
C36 C37 H37A 119.4 . .
C33 C38 C37 119.9(7) . .
C33 C38 H38A 120.0 . .
C37 C38 H38A 120.0 . .
P4 C40 P3 122.7(5) . .
P4 C40 Fe2 119.0(4) . .
P3 C40 Fe2 116.8(4) . .
C42 C41 C46 120.5(7) . .
C42 C41 P3 118.7(6) . .
C46 C41 P3 120.8(6) . .
C43 C42 C41 119.0(7) . .
C43 C42 H42A 120.5 . .
C41 C42 H42A 120.5 . .
C42 C43 C44 119.8(8) . .
C42 C43 H43A 120.1 . .
C44 C43 H43A 120.1 . .
C45 C44 C43 121.2(8) . .
C45 C44 H44A 119.4 . .
C43 C44 H44A 119.4 . .
C44 C45 C46 120.5(8) . .
C44 C45 H45A 119.8 . .
C46 C45 H45A 119.8 . .
C45 C46 C41 118.9(8) . .
C45 C46 H46A 120.6 . .
C41 C46 H46A 120.6 . .
C48 C47 C52 118.2(8) . .
C48 C47 P3 121.1(6) . .
C52 C47 P3 120.8(6) . .
C47 C48 C49 121.5(8) . .
C47 C48 H48A 119.2 . .
C49 C48 H48A 119.2 . .
C50 C49 C48 120.2(8) . .
C50 C49 H49A 119.9 . .
C48 C49 H49A 119.9 . .
C51 C50 C49 118.1(9) . .
C51 C50 H50A 121.0 . .
C49 C50 H50A 121.0 . .
C50 C51 C52 122.6(8) . .
C50 C51 H51A 118.7 . .
C52 C51 H51A 118.7 . .
C47 C52 C51 119.4(8) . .
C47 C52 H52A 120.3 . .
C51 C52 H52A 120.3 . .
C54 C53 C58 118.5(7) . .
C54 C53 P3 119.4(5) . .
C58 C53 P3 122.0(6) . .
C55 C54 C53 119.9(7) . .
C55 C54 H54A 120.0 . .
C53 C54 H54A 120.0 . .
C54 C55 C56 121.7(8) . .
C54 C55 H55A 119.2 . .
C56 C55 H55A 119.2 . .
C57 C56 C55 119.0(7) . .
C57 C56 H56A 120.5 . .
C55 C56 H56A 120.5 . .
C56 C57 C58 120.4(7) . .
C56 C57 H57A 119.8 . .
C58 C57 H57A 119.8 . .
C57 C58 C53 120.4(7) . .
C57 C58 H58A 119.8 . .
C53 C58 H58A 119.8 . .
C60 C59 C64 120.0(7) . .
C60 C59 P4 121.3(6) . .
C64 C59 P4 118.1(6) . .
C59 C60 C61 120.7(8) . .
C59 C60 H60A 119.7 . .
C61 C60 H60A 119.7 . .
C62 C61 C60 118.2(9) . .
C62 C61 H61A 120.9 . .
C60 C61 H61A 120.9 . .
C61 C62 C63 122.1(8) . .
C61 C62 H62A 118.9 . .
C63 C62 H62A 118.9 . .
C64 C63 C62 119.3(9) . .
C64 C63 H63A 120.4 . .
C62 C63 H63A 120.4 . .
C63 C64 C59 119.6(8) . .
C63 C64 H64A 120.2 . .
C59 C64 H64A 120.2 . .
C66 C65 C70 120.0(8) . .
C66 C65 P4 115.9(7) . .
C70 C65 P4 123.8(6) . .
C67 C66 C65 117.6(9) . .
C67 C66 H66A 121.2 . .
C65 C66 H66A 121.2 . .
C66 C67 C68 122.0(8) . .
C66 C67 H67A 119.0 . .
C68 C67 H67A 119.0 . .
C69 C68 C67 120.4(8) . .
C69 C68 H68A 119.8 . .
C67 C68 H68A 119.8 . .
C70 C69 C68 118.0(9) . .
C70 C69 H69A 121.0 . .
C68 C69 H69A 121.0 . .
C69 C70 C65 122.0(8) . .
C69 C70 H70A 119.0 . .
C65 C70 H70A 119.0 . .
C76 C71 C72 118.8(7) . .
C76 C71 P4 123.5(6) . .
C72 C71 P4 117.6(5) . .
C73 C72 C71 120.9(8) . .
C73 C72 H72A 119.6 . .
C71 C72 H72A 119.6 . .
C72 C73 C74 120.2(9) . .
C72 C73 H73A 119.9 . .
C74 C73 H73A 119.9 . .
C75 C74 C73 119.6(8) . .
C75 C74 H74A 120.2 . .
C73 C74 H74A 120.2 . .
C74 C75 C76 120.2(8) . .
C74 C75 H75A 119.9 . .
C76 C75 H75A 119.9 . .
C71 C76 C75 120.3(8) . .
C71 C76 H76A 119.9 . .
C75 C76 H76A 119.9 . .
Cl6 C90 Cl5 102.5(12) . .
Cl6 C90 H90A 111.3 . .
Cl5 C90 H90A 111.3 . .
Cl6 C90 H90B 111.3 . .
Cl5 C90 H90B 111.3 . .
H90A C90 H90B 109.2 . .
C82 O1 C81 106.8(14) . .
C81 C80 H80A 109.5 . .
C81 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C81 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
C80 C81 O1 106.2(16) . .
C80 C81 H81A 110.5 . .
O1 C81 H81A 110.5 . .
C80 C81 H81B 110.5 . .
O1 C81 H81B 110.5 . .
H81A C81 H81B 108.7 . .
O1 C82 C83 113.6(18) . .
O1 C82 H82A 108.8 . .
C83 C82 H82A 108.8 . .
O1 C82 H82B 108.8 . .
C83 C82 H82B 108.8 . .
H82A C82 H82B 107.7 . .
C82 C83 H83A 109.5 . .
C82 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
C82 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C2 2.043(7) .
Fe1 Cl2 2.304(2) .
Fe1 Cl1 2.407(2) 2_665
Fe1 Cl1 2.494(3) .
Fe2 C40 2.055(8) .
Fe2 Cl4 2.224(2) .
Fe2 Cl3 2.230(2) .
Cl1 Fe1 2.407(2) 2_665
P1 C2 1.689(7) .
P1 C9 1.820(7) .
P1 C15 1.821(8) .
P1 C3 1.834(8) .
P2 C2 1.712(7) .
P2 C27 1.821(7) .
P2 C21 1.832(8) .
P2 C33 1.839(8) .
P3 C40 1.709(7) .
P3 C41 1.803(7) .
P3 C53 1.809(7) .
P3 C47 1.852(9) .
P4 C40 1.702(7) .
P4 C59 1.811(8) .
P4 C65 1.814(8) .
P4 C71 1.825(8) .
C3 C8 1.381(12) .
C3 C4 1.403(11) .
C4 C5 1.396(14) .
C4 H4A 0.9500 .
C5 C6 1.362(15) .
C5 H5A 0.9500 .
C6 C7 1.393(14) .
C6 H6A 0.9500 .
C7 C8 1.396(13) .
C7 H7A 0.9500 .
C8 H8A 0.9500 .
C9 C14 1.394(12) .
C9 C10 1.422(11) .
C10 C11 1.404(11) .
C10 H10A 0.9500 .
C11 C12 1.380(14) .
C11 H11A 0.9500 .
C12 C13 1.385(14) .
C12 H12A 0.9500 .
C13 C14 1.374(11) .
C13 H13A 0.9500 .
C14 H14A 0.9500 .
C15 C16 1.370(11) .
C15 C20 1.424(12) .
C16 C17 1.413(13) .
C16 H16A 0.9500 .
C17 C18 1.401(14) .
C17 H17A 0.9500 .
C18 C19 1.376(13) .
C18 H18A 0.9500 .
C19 C20 1.398(13) .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
C21 C22 1.387(12) .
C21 C26 1.392(11) .
C22 C23 1.408(13) .
C22 H22A 0.9500 .
C23 C24 1.358(13) .
C23 H23A 0.9500 .
C24 C25 1.370(14) .
C24 H24A 0.9500 .
C25 C26 1.400(12) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
C27 C28 1.403(12) .
C27 C32 1.408(12) .
C28 C29 1.353(12) .
C28 H28A 0.9500 .
C29 C30 1.394(15) .
C29 H29A 0.9500 .
C30 C31 1.395(14) .
C30 H30A 0.9500 .
C31 C32 1.351(12) .
C31 H31A 0.9500 .
C32 H32A 0.9500 .
C33 C38 1.379(11) .
C33 C34 1.386(10) .
C34 C35 1.380(12) .
C34 H34A 0.9500 .
C35 C36 1.364(12) .
C35 H35A 0.9500 .
C36 C37 1.398(11) .
C36 H36A 0.9500 .
C37 C38 1.386(12) .
C37 H37A 0.9500 .
C38 H38A 0.9500 .
C41 C42 1.397(12) .
C41 C46 1.421(11) .
C42 C43 1.388(11) .
C42 H42A 0.9500 .
C43 C44 1.401(12) .
C43 H43A 0.9500 .
C44 C45 1.365(14) .
C44 H44A 0.9500 .
C45 C46 1.384(11) .
C45 H45A 0.9500 .
C46 H46A 0.9500 .
C47 C48 1.392(11) .
C47 C52 1.393(11) .
C48 C49 1.394(13) .
C48 H48A 0.9500 .
C49 C50 1.389(13) .
C49 H49A 0.9500 .
C50 C51 1.371(13) .
C50 H50A 0.9500 .
C51 C52 1.396(12) .
C51 H51A 0.9500 .
C52 H52A 0.9500 .
C53 C54 1.392(11) .
C53 C58 1.402(10) .
C54 C55 1.369(11) .
C54 H54A 0.9500 .
C55 C56 1.384(11) .
C55 H55A 0.9500 .
C56 C57 1.370(12) .
C56 H56A 0.9500 .
C57 C58 1.387(11) .
C57 H57A 0.9500 .
C58 H58A 0.9500 .
C59 C60 1.381(11) .
C59 C64 1.407(11) .
C60 C61 1.395(12) .
C60 H60A 0.9500 .
C61 C62 1.370(14) .
C61 H61A 0.9500 .
C62 C63 1.401(14) .
C62 H62A 0.9500 .
C63 C64 1.368(12) .
C63 H63A 0.9500 .
C64 H64A 0.9500 .
C65 C66 1.396(11) .
C65 C70 1.404(12) .
C66 C67 1.391(12) .
C66 H66A 0.9500 .
C67 C68 1.398(14) .
C67 H67A 0.9500 .
C68 C69 1.388(13) .
C68 H68A 0.9500 .
C69 C70 1.384(12) .
C69 H69A 0.9500 .
C70 H70A 0.9500 .
C71 C76 1.380(10) .
C71 C72 1.392(12) .
C72 C73 1.376(12) .
C72 H72A 0.9500 .
C73 C74 1.385(12) .
C73 H73A 0.9500 .
C74 C75 1.373(13) .
C74 H74A 0.9500 .
C75 C76 1.401(12) .
C75 H75A 0.9500 .
C76 H76A 0.9500 .
Cl5 C90 1.672(17) .
C90 Cl6 1.646(18) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
O1 C82 1.423(18) .
O1 C81 1.513(18) .
C80 C81 1.497(18) .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 C83 1.484(18) .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 H83A 0.9800 .
C83 H83B 0.9800 .
C83 H83C 0.9800 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C2 Fe1 Cl1 Fe1 -123.0(2) . 2_665
Cl2 Fe1 Cl1 Fe1 104.42(11) . 2_665
Cl1 Fe1 Cl1 Fe1 0.0 2_665 2_665
C9 P1 C2 P2 166.2(5) . .
C15 P1 C2 P2 45.7(6) . .
C3 P1 C2 P2 -80.2(6) . .
C9 P1 C2 Fe1 -6.6(6) . .
C15 P1 C2 Fe1 -127.1(5) . .
C3 P1 C2 Fe1 107.0(5) . .
C27 P2 C2 P1 -6.5(7) . .
C21 P2 C2 P1 115.6(5) . .
C33 P2 C2 P1 -124.2(5) . .
C27 P2 C2 Fe1 166.3(4) . .
C21 P2 C2 Fe1 -71.6(5) . .
C33 P2 C2 Fe1 48.6(6) . .
Cl2 Fe1 C2 P1 65.2(5) . .
Cl1 Fe1 C2 P1 -172.5(3) 2_665 .
Cl1 Fe1 C2 P1 -75.4(5) . .
Cl2 Fe1 C2 P2 -107.7(4) . .
Cl1 Fe1 C2 P2 14.6(6) 2_665 .
Cl1 Fe1 C2 P2 111.7(4) . .
C2 P1 C3 C8 0.0(8) . .
C9 P1 C3 C8 119.9(7) . .
C15 P1 C3 C8 -129.8(6) . .
C2 P1 C3 C4 -176.5(6) . .
C9 P1 C3 C4 -56.6(7) . .
C15 P1 C3 C4 53.7(7) . .
C8 C3 C4 C5 0.8(12) . .
P1 C3 C4 C5 177.3(6) . .
C3 C4 C5 C6 0.1(13) . .
C4 C5 C6 C7 -0.9(14) . .
C5 C6 C7 C8 0.8(13) . .
C4 C3 C8 C7 -0.9(12) . .
P1 C3 C8 C7 -177.4(7) . .
C6 C7 C8 C3 0.0(13) . .
C2 P1 C9 C14 67.3(7) . .
C15 P1 C9 C14 -166.5(6) . .
C3 P1 C9 C14 -54.5(6) . .
C2 P1 C9 C10 -115.3(7) . .
C15 P1 C9 C10 10.9(7) . .
C3 P1 C9 C10 122.9(6) . .
C14 C9 C10 C11 -3.6(11) . .
P1 C9 C10 C11 179.1(6) . .
C9 C10 C11 C12 1.2(12) . .
C10 C11 C12 C13 1.0(13) . .
C11 C12 C13 C14 -0.9(14) . .
C12 C13 C14 C9 -1.5(13) . .
C10 C9 C14 C13 3.7(12) . .
P1 C9 C14 C13 -178.8(7) . .
C2 P1 C15 C16 -120.3(6) . .
C9 P1 C15 C16 115.8(6) . .
C3 P1 C15 C16 8.9(7) . .
C2 P1 C15 C20 56.2(7) . .
C9 P1 C15 C20 -67.6(6) . .
C3 P1 C15 C20 -174.6(5) . .
C20 C15 C16 C17 2.6(10) . .
P1 C15 C16 C17 179.1(5) . .
C15 C16 C17 C18 -0.5(11) . .
C16 C17 C18 C19 -1.2(12) . .
C17 C18 C19 C20 0.6(12) . .
C18 C19 C20 C15 1.5(11) . .
C16 C15 C20 C19 -3.2(10) . .
P1 C15 C20 C19 -179.7(6) . .
C2 P2 C21 C22 26.1(8) . .
C27 P2 C21 C22 155.1(7) . .
C33 P2 C21 C22 -98.2(7) . .
C2 P2 C21 C26 -158.1(6) . .
C27 P2 C21 C26 -29.1(7) . .
C33 P2 C21 C26 77.6(7) . .
C26 C21 C22 C23 -1.9(14) . .
P2 C21 C22 C23 174.0(8) . .
C21 C22 C23 C24 1.6(18) . .
C22 C23 C24 C25 -0.6(19) . .
C23 C24 C25 C26 -0.1(17) . .
C22 C21 C26 C25 1.2(12) . .
P2 C21 C26 C25 -174.7(6) . .
C24 C25 C26 C21 -0.3(14) . .
C2 P2 C27 C28 83.0(7) . .
C21 P2 C27 C28 -44.4(6) . .
C33 P2 C27 C28 -153.6(6) . .
C2 P2 C27 C32 -97.8(6) . .
C21 P2 C27 C32 134.9(6) . .
C33 P2 C27 C32 25.6(6) . .
C32 C27 C28 C29 -1.9(11) . .
P2 C27 C28 C29 177.4(6) . .
C27 C28 C29 C30 2.5(12) . .
C28 C29 C30 C31 -1.7(13) . .
C29 C30 C31 C32 0.4(13) . .
C30 C31 C32 C27 0.2(12) . .
C28 C27 C32 C31 0.5(11) . .
P2 C27 C32 C31 -178.7(6) . .
C2 P2 C33 C38 28.3(8) . .
C27 P2 C33 C38 -98.0(7) . .
C21 P2 C33 C38 153.7(7) . .
C2 P2 C33 C34 -155.9(7) . .
C27 P2 C33 C34 77.8(7) . .
C21 P2 C33 C34 -30.5(8) . .
C38 C33 C34 C35 3.1(13) . .
P2 C33 C34 C35 -172.7(7) . .
C33 C34 C35 C36 -3.3(14) . .
C34 C35 C36 C37 0.9(14) . .
C35 C36 C37 C38 1.6(14) . .
C34 C33 C38 C37 -0.7(13) . .
P2 C33 C38 C37 175.2(7) . .
C36 C37 C38 C33 -1.7(15) . .
C59 P4 C40 P3 68.9(6) . .
C65 P4 C40 P3 -55.0(6) . .
C71 P4 C40 P3 -176.3(4) . .
C59 P4 C40 Fe2 -125.1(4) . .
C65 P4 C40 Fe2 110.9(5) . .
C71 P4 C40 Fe2 -10.3(5) . .
C41 P3 C40 P4 -108.4(5) . .
C53 P3 C40 P4 133.2(5) . .
C47 P3 C40 P4 13.7(6) . .
C41 P3 C40 Fe2 85.4(5) . .
C53 P3 C40 Fe2 -33.0(5) . .
C47 P3 C40 Fe2 -152.6(4) . .
Cl4 Fe2 C40 P4 -47.9(5) . .
Cl3 Fe2 C40 P4 143.7(3) . .
Cl4 Fe2 C40 P3 118.9(3) . .
Cl3 Fe2 C40 P3 -49.5(5) . .
C40 P3 C41 C42 -15.0(8) . .
C53 P3 C41 C42 105.5(7) . .
C47 P3 C41 C42 -143.3(7) . .
C40 P3 C41 C46 164.9(6) . .
C53 P3 C41 C46 -74.7(7) . .
C47 P3 C41 C46 36.5(7) . .
C46 C41 C42 C43 -2.5(12) . .
P3 C41 C42 C43 177.4(7) . .
C41 C42 C43 C44 3.7(13) . .
C42 C43 C44 C45 -2.7(15) . .
C43 C44 C45 C46 0.5(15) . .
C44 C45 C46 C41 0.7(13) . .
C42 C41 C46 C45 0.3(12) . .
P3 C41 C46 C45 -179.6(6) . .
C40 P3 C47 C48 -89.4(7) . .
C41 P3 C47 C48 38.1(7) . .
C53 P3 C47 C48 149.2(6) . .
C40 P3 C47 C52 88.7(6) . .
C41 P3 C47 C52 -143.8(6) . .
C53 P3 C47 C52 -32.8(6) . .
C52 C47 C48 C49 -0.1(11) . .
P3 C47 C48 C49 178.0(6) . .
C47 C48 C49 C50 0.2(12) . .
C48 C49 C50 C51 0.0(12) . .
C49 C50 C51 C52 -0.2(12) . .
C48 C47 C52 C51 0.0(10) . .
P3 C47 C52 C51 -178.2(5) . .
C50 C51 C52 C47 0.2(11) . .
C40 P3 C53 C54 -38.3(8) . .
C41 P3 C53 C54 -162.3(7) . .
C47 P3 C53 C54 87.6(7) . .
C40 P3 C53 C58 145.4(7) . .
C41 P3 C53 C58 21.3(8) . .
C47 P3 C53 C58 -88.8(7) . .
C58 C53 C54 C55 -2.5(13) . .
P3 C53 C54 C55 -179.0(7) . .
C53 C54 C55 C56 2.1(14) . .
C54 C55 C56 C57 -0.1(14) . .
C55 C56 C57 C58 -1.5(14) . .
C56 C57 C58 C53 1.1(13) . .
C54 C53 C58 C57 0.9(13) . .
P3 C53 C58 C57 177.3(7) . .
C40 P4 C59 C60 177.6(7) . .
C65 P4 C59 C60 -53.2(8) . .
C71 P4 C59 C60 59.2(8) . .
C40 P4 C59 C64 6.3(8) . .
C65 P4 C59 C64 135.5(7) . .
C71 P4 C59 C64 -112.1(7) . .
C64 C59 C60 C61 -3.3(13) . .
P4 C59 C60 C61 -174.4(7) . .
C59 C60 C61 C62 1.4(14) . .
C60 C61 C62 C63 0.1(14) . .
C61 C62 C63 C64 0.3(15) . .
C62 C63 C64 C59 -2.2(14) . .
C60 C59 C64 C63 3.7(13) . .
P4 C59 C64 C63 175.1(7) . .
C40 P4 C65 C66 -58.2(6) . .
C59 P4 C65 C66 170.8(5) . .
C71 P4 C65 C66 63.1(6) . .
C40 P4 C65 C70 115.7(6) . .
C59 P4 C65 C70 -15.3(7) . .
C71 P4 C65 C70 -123.0(6) . .
C70 C65 C66 C67 1.4(10) . .
P4 C65 C66 C67 175.6(5) . .
C65 C66 C67 C68 -0.9(11) . .
C66 C67 C68 C69 -0.9(12) . .
C67 C68 C69 C70 2.1(11) . .
C68 C69 C70 C65 -1.6(11) . .
C66 C65 C70 C69 -0.2(10) . .
P4 C65 C70 C69 -173.9(6) . .
C40 P4 C71 C76 126.6(7) . .
C59 P4 C71 C76 -108.1(7) . .
C65 P4 C71 C76 1.3(8) . .
C40 P4 C71 C72 -56.9(7) . .
C59 P4 C71 C72 68.4(7) . .
C65 P4 C71 C72 177.8(6) . .
C76 C71 C72 C73 -0.5(12) . .
P4 C71 C72 C73 -177.1(7) . .
C71 C72 C73 C74 0.5(13) . .
C72 C73 C74 C75 0.0(14) . .
C73 C74 C75 C76 -0.6(14) . .
C72 C71 C76 C75 -0.1(12) . .
P4 C71 C76 C75 176.3(7) . .
C74 C75 C76 C71 0.7(13) . .
C82 O1 C81 C80 178.4(16) . .
C81 O1 C82 C83 174.6(14) . .
