#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/32/4513227.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_4513227
loop_
_publ_author_name
'Posner, Shai R.'
'Lorson, Logan C.'
'Gell, Aaron R.'
'Foxman, Bruce M.'
_publ_section_title
;
 Experimental Establishment of Mother--Daughter Orientation Relationships
 and Twinning Effects in Phase Transitions: A Great Legacy from Jack
 Gougoutas and Peggy Etter
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3407
_journal_paper_doi               10.1021/acs.cgd.5b00487
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C10 H10 Fe, F6 P'
_chemical_formula_sum            'C10 H10 F6 Fe P'
_chemical_formula_weight         331.00
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_audit_creation_date             2015-03-16
_audit_creation_method           CRYSTALS_ver_14.61
_cell_angle_alpha                90
_cell_angle_beta                 93.2000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4125(2)
_cell_length_b                   9.5318(2)
_cell_length_c                   9.4855(2)
_cell_measurement_reflns_used    2906
_cell_measurement_temperature    295
_cell_measurement_theta_max      25
_cell_measurement_theta_min      3
_cell_volume                     1210.79(4)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14649
_diffrn_reflns_theta_full        30.001
_diffrn_reflns_theta_max         30.001
_diffrn_reflns_theta_min         3.032
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.431
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.116
_refine_diff_density_max         0.79
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3519
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.0182727
_refine_ls_shift/su_mean         0.0026858
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 1.20P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1598
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1598
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                1945
_reflns_number_total             3519
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0941
_oxford_refine_ls_scale          0.13657(11)
_oxford_reflns_number_all        3519
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'FcPF6_0ma in P2(1)/c'
_cod_data_source_file            cg5b00487_si_002.cif
_cod_data_source_block           3_I
_cod_depositor_comments
'Adding full bibliography for 4513225--4513231.cif.'
_cod_original_cell_volume        1210.79(3)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C10 H10 F6 Fe1 P1'
_cod_database_code               4513227
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5000 0.5000 0.5000 0.0420 1.0000 Uani S . . .
Fe2 Fe 0.0000 0.5000 0.5000 0.0448 1.0000 Uani S . . .
P1 P 0.23689(10) 0.46464(15) 0.96417(13) 0.0666 1.0000 Uani . . . .
F1 F 0.3554(3) 0.4753(4) 0.9811(4) 0.1160 1.0000 Uani . . . .
F2 F 0.2318(3) 0.5856(3) 1.0771(3) 0.1066 1.0000 Uani . . . .
F3 F 0.2380(3) 0.5796(4) 0.8452(4) 0.1405 1.0000 Uani . . . .
F4 F 0.2461(4) 0.3460(4) 0.8532(4) 0.1538 1.0000 Uani . . . .
F5 F 0.2384(3) 0.3554(4) 1.0871(3) 0.1208 1.0000 Uani . . . .
F6 F 0.1207(3) 0.4618(6) 0.9500(5) 0.1617 1.0000 Uani . . . .
C6 C -0.0682(4) 0.3228(6) 0.5749(8) 0.1042 1.0000 Uani . . . .
C7 C -0.1270(4) 0.3790(7) 0.4653(6) 0.0863 1.0000 Uani . . . .
C8 C -0.1528(4) 0.5117(8) 0.4960(7) 0.0981 1.0000 Uani . . . .
C9 C -0.1158(5) 0.5417(8) 0.6282(8) 0.1031 1.0000 Uani . . . .
C10 C -0.0603(5) 0.4297(10) 0.6812(5) 0.1119 1.0000 Uani . . . .
C1 C 0.3933(11) 0.572(3) 0.356(3) 0.0918 0.54(4) Uani D P 1 1
C11 C 0.418(3) 0.525(3) 0.312(3) 0.0928 0.46(4) Uani D P 1 2
C2 C 0.4059(19) 0.676(3) 0.451(3) 0.1017 0.54(4) Uani D P 1 1
C21 C 0.3962(15) 0.628(3) 0.412(4) 0.0974 0.46(4) Uani D P 1 2
C31 C 0.483(2) 0.705(4) 0.443(5) 0.0880 0.46(4) Uani D P 1 2
C3 C 0.508(2) 0.713(3) 0.459(4) 0.1083 0.54(4) Uani D P 1 1
C4 C 0.5534(14) 0.642(3) 0.353(3) 0.0802 0.54(4) Uani D P 1 1
C41 C 0.5592(17) 0.644(3) 0.371(4) 0.0833 0.46(4) Uani D P 1 2
C5 C 0.4829(17) 0.558(2) 0.2854(16) 0.0745 0.54(4) Uani D P 1 1
C51 C 0.518(3) 0.530(3) 0.292(2) 0.1112 0.46(4) Uani D P 1 2
H61 H -0.0396 0.2299 0.5784 0.1251 1.0000 Uiso R . . .
H71 H -0.1460 0.3301 0.3767 0.1043 1.0000 Uiso R . . .
H81 H -0.1954 0.5736 0.4344 0.1184 1.0000 Uiso R . . .
H91 H -0.1229 0.6309 0.6756 0.1242 1.0000 Uiso R . . .
H101 H -0.0253 0.4243 0.7708 0.1343 1.0000 Uiso R . . .
H21 H 0.3547 0.7120 0.5120 0.1189 0.54(4) Uiso R P 1 1
H311 H 0.4900 0.7853 0.5069 0.1072 0.46(4) Uiso R P 1 2
H31 H 0.5405 0.7811 0.5237 0.1290 0.54(4) Uiso R P 1 1
H41 H 0.6227 0.6506 0.3293 0.0969 0.54(4) Uiso R P 1 1
H411 H 0.6292 0.6733 0.3754 0.1020 0.46(4) Uiso R P 1 2
H51 H 0.4933 0.4965 0.2055 0.0891 0.54(4) Uiso R P 1 1
H511 H 0.5545 0.4667 0.2306 0.1330 0.46(4) Uiso R P 1 2
H211 H 0.3304 0.6472 0.4486 0.1150 0.46(4) Uiso R P 1 2
H111 H 0.3710 0.4550 0.2724 0.1132 0.46(4) Uiso R P 1 2
H11 H 0.3307 0.5241 0.3319 0.1092 0.54(4) Uiso R P 1 1
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Fe 0.3463 0.8444 11.7695 4.7611 7.3573 0.3072 3.5222 15.3535 2.3045 76.8805
1.0369 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 2_666 Fe1 C5 2_666 63.4(7) yes
C2 2_666 Fe1 C4 2_666 64.4(7) yes
C5 2_666 Fe1 C4 2_666 38.0(7) yes
C2 2_666 Fe1 C3 2_666 39.2(6) yes
C5 2_666 Fe1 C3 2_666 64.2(9) yes
C4 2_666 Fe1 C3 2_666 38.7(8) yes
C2 2_666 Fe1 C1 2_666 37.4(7) yes
C5 2_666 Fe1 C1 2_666 39.9(5) yes
C4 2_666 Fe1 C1 2_666 65.9(8) yes
C3 2_666 Fe1 C1 2_666 65.6(8) yes
C2 2_666 Fe1 C1 . 142.6(7) yes
C5 2_666 Fe1 C1 . 140.1(5) yes
C4 2_666 Fe1 C1 . 114.1(8) yes
C3 2_666 Fe1 C1 . 114.4(8) yes
C1 2_666 Fe1 C1 . 179.994 yes
C2 2_666 Fe1 C2 . 179.995 yes
C5 2_666 Fe1 C2 . 116.6(7) yes
C4 2_666 Fe1 C2 . 115.6(7) yes
C3 2_666 Fe1 C2 . 140.8(6) yes
C1 2_666 Fe1 C2 . 142.6(7) yes
C2 2_666 Fe1 C3 . 140.8(6) yes
C5 2_666 Fe1 C3 . 115.8(9) yes
C4 2_666 Fe1 C3 . 141.3(8) yes
C3 2_666 Fe1 C3 . 179.994 yes
C1 2_666 Fe1 C3 . 114.4(8) yes
C2 2_666 Fe1 C4 . 115.6(7) yes
C5 2_666 Fe1 C4 . 142.0(7) yes
C4 2_666 Fe1 C4 . 179.995 yes
C3 2_666 Fe1 C4 . 141.3(8) yes
C1 2_666 Fe1 C4 . 114.1(8) yes
C2 2_666 Fe1 C5 . 116.6(7) yes
C5 2_666 Fe1 C5 . 179.995 yes
C4 2_666 Fe1 C5 . 142.0(7) yes
C3 2_666 Fe1 C5 . 115.8(9) yes
C1 2_666 Fe1 C5 . 140.1(5) yes
C1 . Fe1 C2 . 37.4(7) yes
C1 . Fe1 C3 . 65.6(8) yes
C2 . Fe1 C3 . 39.2(6) yes
C1 . Fe1 C4 . 65.9(8) yes
C2 . Fe1 C4 . 64.4(7) yes
C3 . Fe1 C4 . 38.7(8) yes
C1 . Fe1 C5 . 39.9(5) yes
C2 . Fe1 C5 . 63.4(7) yes
C3 . Fe1 C5 . 64.2(9) yes
C4 . Fe1 C5 . 38.0(7) yes
C11 2_666 Fe1 C31 2_666 67.2(11) yes
C11 2_666 Fe1 C41 2_666 66.9(9) yes
C31 2_666 Fe1 C41 2_666 40.0(9) yes
C11 2_666 Fe1 C51 2_666 39.2(6) yes
C31 2_666 Fe1 C51 2_666 67.9(11) yes
C41 2_666 Fe1 C51 2_666 40.9(8) yes
C11 2_666 Fe1 C21 2_666 40.7(8) yes
C31 2_666 Fe1 C21 2_666 40.3(8) yes
C41 2_666 Fe1 C21 2_666 67.8(9) yes
C51 2_666 Fe1 C21 2_666 68.1(9) yes
C11 2_666 Fe1 C11 . 179.994 yes
C31 2_666 Fe1 C11 . 112.8(11) yes
C41 2_666 Fe1 C11 . 113.1(9) yes
C51 2_666 Fe1 C11 . 140.8(6) yes
C21 2_666 Fe1 C11 . 139.3(8) yes
C11 2_666 Fe1 C21 . 139.3(8) yes
C31 2_666 Fe1 C21 . 139.7(8) yes
C41 2_666 Fe1 C21 . 112.2(9) yes
C51 2_666 Fe1 C21 . 111.9(9) yes
C21 2_666 Fe1 C21 . 179.994 yes
C11 2_666 Fe1 C31 . 112.8(11) yes
C31 2_666 Fe1 C31 . 179.994 yes
C41 2_666 Fe1 C31 . 140.0(9) yes
C51 2_666 Fe1 C31 . 112.1(11) yes
C21 2_666 Fe1 C31 . 139.7(8) yes
C11 2_666 Fe1 C41 . 113.1(9) yes
C31 2_666 Fe1 C41 . 140.0(9) yes
C41 2_666 Fe1 C41 . 179.994 yes
C51 2_666 Fe1 C41 . 139.1(8) yes
C21 2_666 Fe1 C41 . 112.2(9) yes
C11 2_666 Fe1 C51 . 140.8(6) yes
C31 2_666 Fe1 C51 . 112.1(11) yes
C41 2_666 Fe1 C51 . 139.1(8) yes
C51 2_666 Fe1 C51 . 179.994 yes
C21 2_666 Fe1 C51 . 111.9(9) yes
C11 . Fe1 C21 . 40.7(8) yes
C11 . Fe1 C31 . 67.2(11) yes
C21 . Fe1 C31 . 40.3(8) yes
C11 . Fe1 C41 . 66.9(9) yes
C21 . Fe1 C41 . 67.8(9) yes
C31 . Fe1 C41 . 40.0(9) yes
C11 . Fe1 C51 . 39.2(6) yes
C21 . Fe1 C51 . 68.1(9) yes
C31 . Fe1 C51 . 67.9(11) yes
C41 . Fe1 C51 . 40.9(8) yes
C7 2_566 Fe2 C6 2_566 38.9(2) yes
C7 2_566 Fe2 C9 2_566 64.0(2) yes
C6 2_566 Fe2 C9 2_566 65.9(3) yes
C7 2_566 Fe2 C10 2_566 65.9(2) yes
C6 2_566 Fe2 C10 2_566 40.7(3) yes
C9 2_566 Fe2 C10 2_566 39.1(3) yes
C7 2_566 Fe2 C8 2_566 38.2(2) yes
C6 2_566 Fe2 C8 2_566 65.8(3) yes
C9 2_566 Fe2 C8 2_566 38.4(2) yes
C10 2_566 Fe2 C8 2_566 66.0(3) yes
C7 2_566 Fe2 C6 . 141.1(2) yes
C6 2_566 Fe2 C6 . 179.994 yes
C9 2_566 Fe2 C6 . 114.1(3) yes
C10 2_566 Fe2 C6 . 139.3(3) yes
C8 2_566 Fe2 C6 . 114.2(3) yes
C7 2_566 Fe2 C7 . 179.994 yes
C6 2_566 Fe2 C7 . 141.1(2) yes
C9 2_566 Fe2 C7 . 116.0(2) yes
C10 2_566 Fe2 C7 . 114.1(2) yes
C8 2_566 Fe2 C7 . 141.8(2) yes
C7 2_566 Fe2 C8 . 141.8(2) yes
C6 2_566 Fe2 C8 . 114.2(3) yes
C9 2_566 Fe2 C8 . 141.6(2) yes
C10 2_566 Fe2 C8 . 114.0(3) yes
C8 2_566 Fe2 C8 . 179.994 yes
C7 2_566 Fe2 C9 . 116.0(2) yes
C6 2_566 Fe2 C9 . 114.1(3) yes
C9 2_566 Fe2 C9 . 179.994 yes
C10 2_566 Fe2 C9 . 140.9(3) yes
C8 2_566 Fe2 C9 . 141.6(2) yes
C7 2_566 Fe2 C10 . 114.1(2) yes
C6 2_566 Fe2 C10 . 139.3(3) yes
C9 2_566 Fe2 C10 . 140.9(3) yes
C10 2_566 Fe2 C10 . 179.994 yes
C8 2_566 Fe2 C10 . 114.0(3) yes
C6 . Fe2 C7 . 38.9(2) yes
C6 . Fe2 C8 . 65.8(3) yes
C7 . Fe2 C8 . 38.2(2) yes
C6 . Fe2 C9 . 65.9(3) yes
C7 . Fe2 C9 . 64.0(2) yes
C8 . Fe2 C9 . 38.4(2) yes
C6 . Fe2 C10 . 40.7(3) yes
C7 . Fe2 C10 . 65.9(2) yes
C8 . Fe2 C10 . 66.0(3) yes
C9 . Fe2 C10 . 39.1(3) yes
F1 . P1 F2 . 88.0(2) yes
F1 . P1 F3 . 88.8(2) yes
F2 . P1 F3 . 88.9(2) yes
F1 . P1 F4 . 89.9(2) yes
F2 . P1 F4 . 177.9(2) yes
F3 . P1 F4 . 90.9(2) yes
F1 . P1 F5 . 89.8(2) yes
F2 . P1 F5 . 88.8(2) yes
F3 . P1 F5 . 177.3(2) yes
F4 . P1 F5 . 91.3(2) yes
F1 . P1 F6 . 177.2(3) yes
F2 . P1 F6 . 89.5(2) yes
F3 . P1 F6 . 90.0(3) yes
F4 . P1 F6 . 92.6(3) yes
F5 . P1 F6 . 91.4(3) yes
Fe2 . C6 C7 . 70.6(3) yes
Fe2 . C6 C10 . 69.2(3) yes
C7 . C6 C10 . 105.7(6) yes
Fe2 . C6 H61 . 125.4 no
C7 . C6 H61 . 126.3 no
C10 . C6 H61 . 128.0 no
Fe2 . C7 C6 . 70.4(3) yes
Fe2 . C7 C8 . 70.2(3) yes
C6 . C7 C8 . 110.2(6) yes
Fe2 . C7 H71 . 124.9 no
C6 . C7 H71 . 124.9 no
C8 . C7 H71 . 125.0 no
Fe2 . C8 C7 . 71.6(3) yes
Fe2 . C8 C9 . 71.3(3) yes
C7 . C8 C9 . 108.2(6) yes
Fe2 . C8 H81 . 125.9 no
C7 . C8 H81 . 125.3 no
C9 . C8 H81 . 126.3 no
Fe2 . C9 C8 . 70.3(3) yes
Fe2 . C9 C10 . 70.0(3) yes
C8 . C9 C10 . 109.7(6) yes
Fe2 . C9 H91 . 122.6 no
C8 . C9 H91 . 125.1 no
C10 . C9 H91 . 125.1 no
C6 . C10 Fe2 . 70.1(3) yes
C6 . C10 C9 . 106.1(5) yes
Fe2 . C10 C9 . 70.9(3) yes
C6 . C10 H101 . 127.2 no
Fe2 . C10 H101 . 124.7 no
C9 . C10 H101 . 126.8 no
Fe1 . C1 C2 . 75.2(13) yes
Fe1 . C1 C5 . 72.7(10) yes
C2 . C1 C5 . 107.9(4) yes
Fe1 . C1 H11 . 124.4 no
C2 . C1 H11 . 125.6 no
C5 . C1 H11 . 125.9 no
Fe1 . C11 C21 . 67.4(14) yes
Fe1 . C11 C51 . 69.0(11) yes
C21 . C11 C51 . 108.0(4) yes
Fe1 . C11 H111 . 123.9 no
C21 . C11 H111 . 125.5 no
C51 . C11 H111 . 126.1 no
Fe1 . C2 C1 . 67.4(11) yes
Fe1 . C2 C3 . 67.9(15) yes
C1 . C2 C3 . 107.8(4) yes
Fe1 . C2 H21 . 124.6 no
C1 . C2 H21 . 125.7 no
C3 . C2 H21 . 126.1 no
C11 . C21 Fe1 . 71.9(14) yes
C11 . C21 C31 . 108.0(4) yes
Fe1 . C21 C31 . 71.5(19) yes
C11 . C21 H211 . 126.1 no
Fe1 . C21 H211 . 125.8 no
C31 . C21 H211 . 125.7 no
C21 . C31 Fe1 . 68.2(17) yes
C21 . C31 C41 . 107.8(4) yes
Fe1 . C31 C41 . 69.6(16) yes
C21 . C31 H311 . 126.5 no
Fe1 . C31 H311 . 125.2 no
C41 . C31 H311 . 125.6 no
C2 . C3 Fe1 . 72.9(15) yes
C2 . C3 C4 . 107.8(4) yes
Fe1 . C3 C4 . 71.9(15) yes
C2 . C3 H31 . 126.4 no
Fe1 . C3 H31 . 123.9 no
C4 . C3 H31 . 125.7 no
Fe1 . C4 C3 . 69.5(18) yes
Fe1 . C4 C5 . 71.3(10) yes
C3 . C4 C5 . 107.7(4) yes
Fe1 . C4 H41 . 124.8 no
C3 . C4 H41 . 126.2 no
C5 . C4 H41 . 126.1 no
C31 . C41 Fe1 . 70.4(19) yes
C31 . C41 C51 . 107.9(4) yes
Fe1 . C41 C51 . 69.3(11) yes
C31 . C41 H411 . 126.3 no
Fe1 . C41 H411 . 125.0 no
C51 . C41 H411 . 125.8 no
Fe1 . C5 C1 . 67.4(10) yes
Fe1 . C5 C4 . 70.7(12) yes
C1 . C5 C4 . 107.9(4) yes
Fe1 . C5 H51 . 125.4 no
C1 . C5 H51 . 126.1 no
C4 . C5 H51 . 126.0 no
C41 . C51 C11 . 108.0(4) yes
C41 . C51 Fe1 . 69.8(12) yes
C11 . C51 Fe1 . 71.8(12) yes
C41 . C51 H511 . 126.4 no
C11 . C51 H511 . 125.6 no
Fe1 . C51 H511 . 125.6 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C2 2_666 2.14(2) yes
Fe1 C5 2_666 2.109(16) yes
Fe1 C4 2_666 2.10(2) yes
Fe1 C3 2_666 2.07(3) yes
Fe1 C1 2_666 2.04(2) yes
Fe1 C1 . 2.04(2) yes
Fe1 C2 . 2.14(2) yes
Fe1 C3 . 2.07(3) yes
Fe1 C4 . 2.10(2) yes
Fe1 C5 . 2.109(16) yes
Fe1 C11 2_666 2.06(2) yes
Fe1 C31 2_666 2.04(4) yes
Fe1 C41 2_666 2.03(2) yes
Fe1 C51 2_666 2.023(19) yes
Fe1 C21 2_666 2.00(3) yes
Fe1 C11 . 2.06(2) yes
Fe1 C21 . 2.00(3) yes
Fe1 C31 . 2.04(4) yes
Fe1 C41 . 2.03(2) yes
Fe1 C51 . 2.023(19) yes
Fe2 C7 2_566 2.068(4) yes
Fe2 C6 2_566 2.065(5) yes
Fe2 C9 2_566 2.063(5) yes
Fe2 C10 2_566 2.053(4) yes
Fe2 C8 2_566 2.051(5) yes
Fe2 C6 . 2.065(5) yes
Fe2 C7 . 2.068(4) yes
Fe2 C8 . 2.051(5) yes
Fe2 C9 . 2.063(5) yes
Fe2 C10 . 2.053(4) yes
P1 F1 . 1.592(4) yes
P1 F2 . 1.578(3) yes
P1 F3 . 1.574(3) yes
P1 F4 . 1.555(3) yes
P1 F5 . 1.563(3) yes
P1 F6 . 1.558(4) yes
C6 C7 . 1.378(8) yes
C6 C10 . 1.433(9) yes
C6 H61 . 0.965 no
C7 C8 . 1.348(7) yes
C7 H71 . 0.982 no
C8 C9 . 1.353(9) yes
C8 H81 . 0.989 no
C9 C10 . 1.379(9) yes
C9 H91 . 0.969 no
C10 H101 . 0.949 no
C1 C2 . 1.34(2) yes
C1 C5 . 1.416(18) yes
C1 H11 . 0.972 no
C11 C21 . 1.41(2) yes
C11 C51 . 1.37(2) yes
C11 H111 . 0.975 no
C2 C3 . 1.41(2) yes
C2 H21 . 0.984 no
C21 C31 . 1.39(2) yes
C21 H211 . 0.983 no
C31 C41 . 1.39(2) yes
C31 H311 . 0.978 no
C3 C4 . 1.38(2) yes
C3 H31 . 0.979 no
C4 C5 . 1.37(2) yes
C4 H41 . 0.970 no
C41 C51 . 1.42(2) yes
C41 H411 . 0.978 no
C5 H51 . 0.975 no
C51 H511 . 0.983 no
