#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:11:23 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179316 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/13/4321312.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_4321312
loop_
_publ_author_name
'K. Muralidharan'
'N. Dastagiri Reddy'
'Anil J. Elias'
_publ_section_title
;
 Syntheses of Novel Exo and Endo Isomers of Ansa-Substituted
 Fluorophosphazenes and Their Facile Transformations into Spiro Isomers in
 the Presence of Fluoride Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3988
_journal_page_last               3994
_journal_paper_doi               10.1021/ic0001863
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C13 H15 F4 Fe N3 O2 P4 S'
_chemical_formula_weight         533.07
_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                109.55
_cell_angle_beta                 97.07
_cell_angle_gamma                111.79
_cell_formula_units_Z            4
_cell_length_a                   11.209
_cell_length_b                   13.965
_cell_length_c                   14.969
_cell_measurement_temperature    293(2)
_cell_volume                     1966.717
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0101
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5435
_diffrn_reflns_theta_full        22.48
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.251
_exptl_absorpt_correction_T_max  0.7880
_exptl_absorpt_correction_T_min  0.7053
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0031(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         5119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          2.124
_refine_ls_shift/su_mean         0.046
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                4375
_reflns_number_total             5119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0001863_2.cif
_cod_data_source_block           muaj2
_cod_original_cell_volume        1966.8
_cod_database_code               4321312
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
H7' H 0.950(7) 0.819(6) 0.471(5) 0.20(3) Uiso 1 1 d . . .
F2' F 0.9369(2) 1.39237(18) 0.69175(14) 0.0637(6) Uani 1 1 d . . .
F1 F 0.9801(2) 0.37234(19) 0.15423(16) 0.0645(6) Uani 1 1 d . . .
H12' H 0.797(5) 0.584(4) 0.373(4) 0.097(16) Uiso 1 1 d . . .
C7' C 0.8957(4) 0.8612(3) 0.4391(3) 0.0575(10) Uani 1 1 d . . .
H8' H 0.738(4) 0.866(3) 0.500(3) 0.064(12) Uiso 1 1 d . . .
H1'2 H 0.830(3) 1.120(2) 0.544(2) 0.034(8) Uiso 1 1 d . . .
H13 H 0.193(5) 0.050(4) 0.281(4) 0.095(19) Uiso 1 1 d . . .
C8' C 0.7800(4) 0.8751(3) 0.4525(3) 0.0482(9) Uani 1 1 d . . .
O1 O 0.7625(2) 0.21728(19) 0.09673(16) 0.0449(6) Uani 1 1 d . . .
H13' H 0.602(6) 0.609(5) 0.403(4) 0.12(2) Uiso 1 1 d . . .
C12' C 0.7242(5) 0.5895(3) 0.3292(4) 0.0664(12) Uani 1 1 d . . .
H1B H 0.606(3) 0.158(3) 0.138(3) 0.046(10) Uiso 1 1 d . . .
H1'1 H 0.692(3) 1.060(3) 0.561(2) 0.037(8) Uiso 1 1 d . . .
O1' O 0.7428(2) 1.21575(18) 0.59920(16) 0.0460(6) Uani 1 1 d . . .
H6' H 0.973(4) 0.864(3) 0.328(3) 0.059(12) Uiso 1 1 d . . .
H8 H 0.448(4) 0.232(3) 0.248(3) 0.068(14) Uiso 1 1 d . . .
P2' P 0.82635(9) 1.33066(7) 0.59396(6) 0.0408(2) Uani 1 1 d . . .
H12 H 0.133(4) 0.208(3) 0.368(3) 0.067(12) Uiso 1 1 d . . .
H1A H 0.657(3) 0.293(3) 0.173(2) 0.041(8) Uiso 1 1 d . . .
C6' C 0.9089(4) 0.8649(3) 0.3479(3) 0.0561(11) Uani 1 1 d . . .
P1 P 0.85456(8) 0.30877(8) 0.06572(6) 0.0416(2) Uani 1 1 d . . .
C1' C 0.7382(3) 1.1106(3) 0.5341(2) 0.0371(7) Uani 1 1 d . . .
C1 C 0.6404(3) 0.2167(3) 0.1185(2) 0.0407(8) Uani 1 1 d . . .
C13' C 0.6120(6) 0.6004(4) 0.3476(5) 0.0794(15) Uani 1 1 d . . .
C13 C 0.1425(5) 0.0687(4) 0.2559(3) 0.0598(11) Uani 1 1 d . . .
H7 H 0.388(4) 0.384(4) 0.327(3) 0.080(15) Uiso 1 1 d . . .
N3 N 0.8964(3) 0.2526(2) -0.0274(2) 0.0500(7) Uani 1 1 d . . .
N1' N 0.8947(3) 1.3111(2) 0.50741(19) 0.0394(6) Uani 1 1 d . . .
Fe2 Fe 0.73175(4) 0.73589(4) 0.32712(3) 0.03741(17) Uani 1 1 d . . .
C12 C 0.1055(4) 0.1548(4) 0.2991(3) 0.0616(11) Uani 1 1 d . . .
N2' N 0.7430(3) 1.4000(2) 0.5985(2) 0.0524(8) Uani 1 1 d . . .
H11' H 0.807(4) 0.583(4) 0.202(3) 0.086(14) Uiso 1 1 d . . .
C8 C 0.3975(3) 0.2504(3) 0.2194(3) 0.0462(9) Uani 1 1 d . . .
C11' C 0.7297(4) 0.5886(3) 0.2362(3) 0.0615(11) Uani 1 1 d . . .
C7 C 0.3601(4) 0.3350(3) 0.2676(3) 0.0614(11) Uani 1 1 d . . .
C4' C 0.7194(3) 0.8858(2) 0.3692(2) 0.0353(7) Uani 1 1 d . . .
N1 N 0.7931(3) 0.3924(2) 0.0622(2) 0.0454(7) Uani 1 1 d . . .
C5' C 0.8018(4) 0.8797(3) 0.3043(3) 0.0482(9) Uani 1 1 d . . .
H3B H 0.351(3) 0.055(3) 0.059(3) 0.056(10) Uiso 1 1 d . . .
C9 C 0.0767(4) 0.0157(4) 0.1545(3) 0.0617(11) Uani 1 1 d . . .
H9 H 0.086(4) -0.036(3) 0.115(3) 0.060(13) Uiso 1 1 d . . .
F4 F 0.9860(2) 0.3111(2) -0.15630(19) 0.0800(7) Uani 1 1 d . . .
C9' C 0.5457(4) 0.6079(4) 0.2676(5) 0.0849(18) Uani 1 1 d . . .
Fe1 Fe 0.19552(4) 0.18287(4) 0.19480(3) 0.03903(17) Uani 1 1 d . . .
H2'1 H 0.845(3) 1.112(2) 0.357(2) 0.032(8) Uiso 1 1 d . . .
H3'1 H 0.536(3) 0.877(2) 0.391(2) 0.029(8) Uiso 1 1 d . . .
P3 P 0.85951(10) 0.26733(9) -0.12460(7) 0.0521(3) Uani 1 1 d . . .
F4' F 0.7474(3) 1.5547(2) 0.54702(19) 0.0847(8) Uani 1 1 d . . .
F1' F 0.9620(2) 1.38289(16) 0.37902(16) 0.0625(6) Uani 1 1 d . . .
C4 C 0.3327(3) 0.2011(3) 0.1164(3) 0.0417(8) Uani 1 1 d . . .
P4' P 0.64357(7) 1.05846(6) 0.40372(6) 0.0306(2) Uani 1 1 d . . .
C3' C 0.5984(3) 0.9076(3) 0.3579(3) 0.0377(8) Uani 1 1 d . . .
C10' C 0.6176(5) 0.6004(3) 0.1971(4) 0.0719(13) Uani 1 1 d . . .
P1' P 0.84132(9) 1.32348(7) 0.41168(6) 0.0378(2) Uani 1 1 d . . .
P4 P 0.50766(8) 0.17501(7) 0.00659(6) 0.0352(2) Uani 1 1 d . . .
C11 C 0.0167(4) 0.1542(4) 0.2234(4) 0.0697(13) Uani 1 1 d . . .
P3' P 0.70657(11) 1.42799(9) 0.50960(8) 0.0542(3) Uani 1 1 d . . .
C3 C 0.3525(3) 0.1145(3) 0.0377(3) 0.0454(8) Uani 1 1 d . . .
H5' H 0.776(3) 0.874(2) 0.240(2) 0.035(8) Uiso 1 1 d . . .
H9' H 0.480(4) 0.620(3) 0.256(3) 0.058(12) Uiso 1 1 d . . .
C6 C 0.2724(4) 0.3408(3) 0.1959(4) 0.0639(11) Uani 1 1 d . . .
C2' C 0.7600(3) 1.1043(3) 0.3323(2) 0.0332(7) Uani 1 1 d . . .
H11 H -0.017(4) 0.199(3) 0.229(3) 0.060(13) Uiso 1 1 d . . .
F3 F 0.7881(3) 0.1514(2) -0.21141(16) 0.0752(7) Uani 1 1 d . . .
H2B H 0.547(3) 0.367(3) 0.062(3) 0.053(10) Uiso 1 1 d . . .
S1 S 0.52812(9) 0.07942(7) -0.11318(6) 0.0446(2) Uani 1 1 d . . .
C10 C -0.0001(4) 0.0688(4) 0.1345(4) 0.0681(12) Uani 1 1 d . . .
P2 P 0.73530(9) 0.39126(8) -0.03913(7) 0.0466(3) Uani 1 1 d . . .
H3'2 H 0.562(4) 0.884(3) 0.303(3) 0.046(12) Uiso 1 1 d . . .
N3' N 0.7553(3) 1.3907(2) 0.4161(2) 0.0537(8) Uani 1 1 d . . .
H10' H 0.609(5) 0.610(4) 0.141(4) 0.089(17) Uiso 1 1 d . . .
H6 H 0.224(4) 0.392(3) 0.205(3) 0.072(12) Uiso 1 1 d . . .
N2 N 0.7829(3) 0.3389(3) -0.1297(2) 0.0550(8) Uani 1 1 d . . .
O2' O 0.7698(2) 1.20562(17) 0.32205(15) 0.0387(5) Uani 1 1 d . . .
C5 C 0.2543(4) 0.2589(3) 0.1026(3) 0.0506(9) Uani 1 1 d . . .
F3' F 0.5555(3) 1.3869(3) 0.47696(19) 0.0863(8) Uani 1 1 d . . .
F2 F 0.7703(3) 0.51323(18) -0.0247(2) 0.0753(7) Uani 1 1 d . . .
C2 C 0.5055(4) 0.3038(3) -0.0016(3) 0.0474(9) Uani 1 1 d . . .
H3A H 0.286(3) 0.081(3) -0.027(3) 0.046(9) Uiso 1 1 d . . .
S1' S 0.50130(8) 1.10446(7) 0.39222(7) 0.0435(2) Uani 1 1 d . . .
H2'2 H 0.720(3) 1.046(3) 0.266(3) 0.043(9) Uiso 1 1 d . . .
H10 H -0.050(5) 0.051(5) 0.075(4) 0.11(2) Uiso 1 1 d . . .
O2 O 0.5792(2) 0.3392(2) -0.06606(18) 0.0513(6) Uani 1 1 d . . .
H5 H 0.199(3) 0.231(3) 0.042(3) 0.041(10) Uiso 1 1 d . . .
H2A H 0.408(4) 0.285(3) -0.035(3) 0.066(11) Uiso 1 1 d . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C6' C7' C8' 106.9(4) . . ?
C6' C7' Fe2 69.4(2) . . ?
C8' C7' Fe2 69.6(2) . . ?
C7' C8' C4' 109.5(3) . . ?
C7' C8' Fe2 69.9(2) . . ?
C4' C8' Fe2 69.80(18) . . ?
C1 O1 P1 121.6(2) . . ?
C13' C12' C11' 108.8(5) . . ?
C13' C12' Fe2 70.0(3) . . ?
C11' C12' Fe2 70.5(2) . . ?
C1' O1' P2' 121.9(2) . . ?
F2' P2' O1' 101.36(13) . . ?
F2' P2' N2' 107.15(15) . . ?
O1' P2' N2' 110.69(15) . . ?
F2' P2' N1' 107.68(14) . . ?
O1' P2' N1' 110.44(13) . . ?
N2' P2' N1' 118.08(15) . . ?
C7' C6' C5' 109.1(3) . . ?
C7' C6' Fe2 70.1(2) . . ?
C5' C6' Fe2 69.8(2) . . ?
F1 P1 O1 100.75(13) . . ?
F1 P1 N1 108.52(14) . . ?
O1 P1 N1 110.38(14) . . ?
F1 P1 N3 106.88(15) . . ?
O1 P1 N3 111.04(15) . . ?
N1 P1 N3 117.79(15) . . ?
O1' C1' P4' 114.3(2) . . ?
O1 C1 P4 112.6(2) . . ?
C12' C13' C9' 108.5(5) . . ?
C12' C13' Fe2 70.4(2) . . ?
C9' C13' Fe2 69.6(3) . . ?
C12 C13 C9 107.7(4) . . ?
C12 C13 Fe1 69.7(2) . . ?
C9 C13 Fe1 69.8(2) . . ?
P3 N3 P1 120.32(18) . . ?
P1' N1' P2' 119.48(17) . . ?
C9' Fe2 C13' 40.2(2) . . ?
C9' Fe2 C6' 163.4(2) . . ?
C13' Fe2 C6' 154.7(2) . . ?
C9' Fe2 C12' 67.3(2) . . ?
C13' Fe2 C12' 39.6(2) . . ?
C6' Fe2 C12' 120.62(18) . . ?
C9' Fe2 C5' 127.0(2) . . ?
C13' Fe2 C5' 162.7(2) . . ?
C6' Fe2 C5' 40.71(16) . . ?
C12' Fe2 C5' 157.03(17) . . ?
C9' Fe2 C8' 122.1(2) . . ?
C13' Fe2 C8' 107.1(2) . . ?
C6' Fe2 C8' 67.82(17) . . ?
C12' Fe2 C8' 122.48(18) . . ?
C5' Fe2 C8' 68.33(16) . . ?
C9' Fe2 C10' 40.6(2) . . ?
C13' Fe2 C10' 67.8(2) . . ?
C6' Fe2 C10' 125.8(2) . . ?
C12' Fe2 C10' 67.77(19) . . ?
C5' Fe2 C10' 109.97(19) . . ?
C8' Fe2 C10' 158.55(19) . . ?
C9' Fe2 C7' 155.5(2) . . ?
C13' Fe2 C7' 119.3(2) . . ?
C6' Fe2 C7' 40.55(17) . . ?
C12' Fe2 C7' 105.37(19) . . ?
C5' Fe2 C7' 68.78(17) . . ?
C8' Fe2 C7' 40.55(15) . . ?
C10' Fe2 C7' 160.5(2) . . ?
C9' Fe2 C4' 109.08(17) . . ?
C13' Fe2 C4' 124.69(18) . . ?
C6' Fe2 C4' 68.75(14) . . ?
C12' Fe2 C4' 159.68(16) . . ?
C5' Fe2 C4' 40.99(13) . . ?
C8' Fe2 C4' 40.99(14) . . ?
C10' Fe2 C4' 123.48(15) . . ?
C7' Fe2 C4' 69.24(14) . . ?
C9' Fe2 C11' 67.8(2) . . ?
C13' Fe2 C11' 67.3(2) . . ?
C6' Fe2 C11' 107.95(17) . . ?
C12' Fe2 C11' 40.20(18) . . ?
C5' Fe2 C11' 123.01(17) . . ?
C8' Fe2 C11' 158.74(16) . . ?
C10' Fe2 C11' 40.49(18) . . ?
C7' Fe2 C11' 122.64(16) . . ?
C4' Fe2 C11' 158.97(15) . . ?
C13 C12 C11 107.5(4) . . ?
C13 C12 Fe1 70.1(2) . . ?
C11 C12 Fe1 69.4(2) . . ?
P3' N2' P2' 120.12(18) . . ?
C7 C8 C4 108.9(4) . . ?
C7 C8 Fe1 70.1(2) . . ?
C4 C8 Fe1 69.83(19) . . ?
C12' C11' C10' 107.4(4) . . ?
C12' C11' Fe2 69.3(2) . . ?
C10' C11' Fe2 69.4(2) . . ?
C8 C7 C6 108.2(4) . . ?
C8 C7 Fe1 69.6(2) . . ?
C6 C7 Fe1 70.0(2) . . ?
C5' C4' C8' 106.3(3) . . ?
C5' C4' C3' 127.9(3) . . ?
C8' C4' C3' 125.6(3) . . ?
C5' C4' Fe2 69.15(18) . . ?
C8' C4' Fe2 69.21(18) . . ?
C3' C4' Fe2 129.5(2) . . ?
P2 N1 P1 120.33(18) . . ?
C6' C5' C4' 108.1(3) . . ?
C6' C5' Fe2 69.5(2) . . ?
C4' C5' Fe2 69.86(18) . . ?
C10 C9 C13 108.6(4) . . ?
C10 C9 Fe1 69.8(2) . . ?
C13 C9 Fe1 69.9(2) . . ?
C13' C9' C10' 108.3(4) . . ?
C13' C9' Fe2 70.2(3) . . ?
C10' C9' Fe2 70.5(3) . . ?
C11 Fe1 C12 40.68(18) . . ?
C11 Fe1 C10 40.2(2) . . ?
C12 Fe1 C10 68.09(19) . . ?
C11 Fe1 C8 158.88(19) . . ?
C12 Fe1 C8 122.75(17) . . ?
C10 Fe1 C8 159.46(18) . . ?
C11 Fe1 C9 67.3(2) . . ?
C12 Fe1 C9 67.62(18) . . ?
C10 Fe1 C9 40.07(19) . . ?
C8 Fe1 C9 123.88(18) . . ?
C11 Fe1 C13 67.78(19) . . ?
C12 Fe1 C13 40.21(17) . . ?
C10 Fe1 C13 67.9(2) . . ?
C8 Fe1 C13 108.07(18) . . ?
C9 Fe1 C13 40.31(18) . . ?
C11 Fe1 C5 121.65(17) . . ?
C12 Fe1 C5 156.04(16) . . ?
C10 Fe1 C5 109.06(18) . . ?
C8 Fe1 C5 68.47(15) . . ?
C9 Fe1 C5 126.54(18) . . ?
C13 Fe1 C5 162.79(17) . . ?
C11 Fe1 C7 122.5(2) . . ?
C12 Fe1 C7 105.68(18) . . ?
C10 Fe1 C7 159.5(2) . . ?
C8 Fe1 C7 40.29(16) . . ?
C9 Fe1 C7 157.5(2) . . ?
C13 Fe1 C7 120.8(2) . . ?
C5 Fe1 C7 68.22(18) . . ?
C11 Fe1 C4 158.30(18) . . ?
C12 Fe1 C4 160.23(16) . . ?
C10 Fe1 C4 123.71(17) . . ?
C8 Fe1 C4 40.89(14) . . ?
C9 Fe1 C4 110.02(16) . . ?
C13 Fe1 C4 125.18(16) . . ?
C5 Fe1 C4 41.22(14) . . ?
C7 Fe1 C4 68.62(15) . . ?
C11 Fe1 C6 106.76(18) . . ?
C12 Fe1 C6 120.02(17) . . ?
C10 Fe1 C6 124.3(2) . . ?
C8 Fe1 C6 67.92(17) . . ?
C9 Fe1 C6 161.7(2) . . ?
C13 Fe1 C6 155.49(19) . . ?
C5 Fe1 C6 40.45(17) . . ?
C7 Fe1 C6 40.39(18) . . ?
C4 Fe1 C6 68.68(15) . . ?
F3 P3 F4 97.08(15) . . ?
F3 P3 N2 109.78(17) . . ?
F4 P3 N2 108.79(16) . . ?
F3 P3 N3 109.43(16) . . ?
F4 P3 N3 108.99(16) . . ?
N2 P3 N3 120.27(16) . . ?
C8 C4 C5 106.5(3) . . ?
C8 C4 C3 126.5(3) . . ?
C5 C4 C3 126.7(3) . . ?
C8 C4 Fe1 69.28(19) . . ?
C5 C4 Fe1 69.30(19) . . ?
C3 C4 Fe1 130.4(2) . . ?
C3' P4' C1' 101.78(16) . . ?
C3' P4' C2' 101.95(15) . . ?
C1' P4' C2' 109.97(16) . . ?
C3' P4' S1' 118.29(12) . . ?
C1' P4' S1' 112.16(11) . . ?
C2' P4' S1' 111.79(11) . . ?
C4' C3' P4' 111.8(2) . . ?
C9' C10' C11' 107.0(5) . . ?
C9' C10' Fe2 68.9(3) . . ?
C11' C10' Fe2 70.1(2) . . ?
F1' P1' O2' 100.66(12) . . ?
F1' P1' N3' 106.06(15) . . ?
O2' P1' N3' 110.72(15) . . ?
F1' P1' N1' 108.35(14) . . ?
O2' P1' N1' 110.33(13) . . ?
N3' P1' N1' 118.99(15) . . ?
C3 P4 C2 102.33(17) . . ?
C3 P4 C1 103.66(16) . . ?
C2 P4 C1 109.33(18) . . ?
C3 P4 S1 116.69(12) . . ?
C2 P4 S1 111.68(13) . . ?
C1 P4 S1 112.36(12) . . ?
C10 C11 C12 108.4(4) . . ?
C10 C11 Fe1 70.2(2) . . ?
C12 C11 Fe1 69.9(2) . . ?
F3' P3' F4' 97.73(16) . . ?
F3' P3' N2' 109.27(17) . . ?
F4' P3' N2' 109.15(16) . . ?
F3' P3' N3' 108.79(17) . . ?
F4' P3' N3' 108.56(15) . . ?
N2' P3' N3' 120.87(16) . . ?
C4 C3 P4 112.4(2) . . ?
C7 C6 C5 108.3(4) . . ?
C7 C6 Fe1 69.6(2) . . ?
C5 C6 Fe1 69.6(2) . . ?
O2' C2' P4' 113.8(2) . . ?
C11 C10 C9 107.7(4) . . ?
C11 C10 Fe1 69.7(3) . . ?
C9 C10 Fe1 70.2(2) . . ?
F2 P2 O2 100.87(14) . . ?
F2 P2 N1 108.45(15) . . ?
O2 P2 N1 110.14(14) . . ?
F2 P2 N2 106.54(15) . . ?
O2 P2 N2 111.05(16) . . ?
N1 P2 N2 118.25(16) . . ?
P3' N3' P1' 119.46(18) . . ?
P3 N2 P2 120.01(19) . . ?
C2' O2' P1' 121.40(19) . . ?
C6 C5 C4 108.1(4) . . ?
C6 C5 Fe1 70.0(2) . . ?
C4 C5 Fe1 69.48(19) . . ?
O2 C2 P4 113.3(2) . . ?
C2 O2 P2 122.4(2) . . ?
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
F2' P2' 1.529(2) . ?
F1 P1 1.533(2) . ?
C7' C6' 1.407(6) . ?
C7' C8' 1.409(5) . ?
C7' Fe2 2.035(4) . ?
C8' C4' 1.425(5) . ?
C8' Fe2 2.031(4) . ?
O1 C1 1.443(4) . ?
O1 P1 1.565(2) . ?
C12' C13' 1.370(7) . ?
C12' C11' 1.398(6) . ?
C12' Fe2 2.026(4) . ?
O1' C1' 1.443(4) . ?
O1' P2' 1.564(2) . ?
P2' N2' 1.568(3) . ?
P2' N1' 1.582(3) . ?
C6' C5' 1.410(6) . ?
C6' Fe2 2.025(4) . ?
P1 N1 1.572(3) . ?
P1 N3 1.575(3) . ?
C1' P4' 1.852(3) . ?
C1 P4 1.857(3) . ?
C13' C9' 1.385(8) . ?
C13' Fe2 2.020(4) . ?
C13 C12 1.397(6) . ?
C13 C9 1.402(6) . ?
C13 Fe1 2.035(4) . ?
N3 P3 1.564(3) . ?
N1' P1' 1.573(3) . ?
Fe2 C9' 2.012(4) . ?
Fe2 C5' 2.029(3) . ?
Fe2 C10' 2.032(4) . ?
Fe2 C4' 2.038(3) . ?
Fe2 C11' 2.042(4) . ?
C12 C11 1.408(7) . ?
C12 Fe1 2.029(4) . ?
N2' P3' 1.556(3) . ?
C8 C7 1.402(6) . ?
C8 C4 1.422(5) . ?
C8 Fe1 2.032(3) . ?
C11' C10' 1.410(6) . ?
C7 C6 1.409(6) . ?
C7 Fe1 2.038(4) . ?
C4' C5' 1.424(5) . ?
C4' C3' 1.498(5) . ?
N1 P2 1.567(3) . ?
C9 C10 1.392(7) . ?
C9 Fe1 2.034(4) . ?
F4 P3 1.525(2) . ?
C9' C10' 1.404(8) . ?
Fe1 C11 2.022(4) . ?
Fe1 C10 2.029(4) . ?
Fe1 C5 2.037(4) . ?
Fe1 C4 2.039(3) . ?
Fe1 C6 2.042(4) . ?
P3 F3 1.524(2) . ?
P3 N2 1.554(3) . ?
F4' P3' 1.525(2) . ?
F1' P1' 1.536(2) . ?
C4 C5 1.435(5) . ?
C4 C3 1.486(5) . ?
P4' C3' 1.823(3) . ?
P4' C2' 1.855(3) . ?
P4' S1' 1.9372(10) . ?
P1' O2' 1.559(2) . ?
P1' N3' 1.568(3) . ?
P4 C3 1.824(3) . ?
P4 C2 1.851(4) . ?
P4 S1 1.9430(11) . ?
C11 C10 1.392(7) . ?
P3' F3' 1.524(3) . ?
P3' N3' 1.562(3) . ?
C6 C5 1.410(6) . ?
C2' O2' 1.439(4) . ?
P2 F2 1.529(2) . ?
P2 O2 1.562(3) . ?
P2 N2 1.569(3) . ?
C2 O2 1.439(4) . ?
