#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/06/7050627.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_7050627
loop_
_publ_author_name
'Watson, Lori A.'
'Franzman, Bethany'
'Bollinger, John C.'
'Caulton, Kenneth G.'
_publ_section_title
;
 ?-Donor olefin substituents alter olefin binding to
 CpFe(CO)2+Electronic supplementary information available: selected
 bond lengths and angles in CpFe(CO)2(H2C?CHNMe2)+ and
 CpFe(CO)2(H2C?CHOEt)+; calculated orbital occupancies and natural
 charges in the iron-olefin complex and the free olefin. See
 http://www.rsc.org/suppdata/nj/b3/b305252d/
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1769
_journal_paper_doi               10.1039/b305252d
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C11 H13 Fe O3 +, P F6 -'
_chemical_formula_sum            'C11 H13 F6 Fe O3 P'
_chemical_formula_weight         394.03
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 108.775(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7979(18)
_cell_length_b                   7.3558(9)
_cell_length_c                   15.251(2)
_cell_measurement_reflns_used    4302
_cell_measurement_temperature    112(2)
_cell_measurement_theta_max      29.941
_cell_measurement_theta_min      2.415
_cell_volume                     1465.5(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_molecular_graphics    'XTEL (local library)'
_computing_publication_material  'XTEL (local library)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      112(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
'   0.30 degree frames measured for  20.15 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       'ω scans'
_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  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16064
_diffrn_reflns_theta_full        30.14
_diffrn_reflns_theta_max         30.14
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0.
_diffrn_standards_interval_time  1020
_diffrn_standards_number         124
_exptl_absorpt_coefficient_mu    1.212
_exptl_absorpt_correction_T_max  0.9531
_exptl_absorpt_correction_T_min  0.6493
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Face-indexed correction in XPrep 6.0'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.368
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.691
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2300
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.677
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
[σ²(Fo²)+(0.0720Fo²)²]⁻¹
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1714
_reflns_number_gt                1916
_reflns_number_total             2300
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            b305252d.txt
_cod_data_source_block           02087
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7050627
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'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
Fe1 Fe 0.59125(4) 0.5000 0.30492(4) 0.0278(2) Uani 1 2 d S . .
C2 C 0.4491(8) 0.5000 0.3240(6) 0.081(6) Uani 0.77(2) 2 d SPDU . 1
C3 C 0.4581(6) 0.3467(12) 0.2746(5) 0.071(4) Uani 0.77(2) 1 d PDU . 1
C4 C 0.4699(5) 0.4048(7) 0.1916(4) 0.045(2) Uani 0.77(2) 1 d PDU . 1
C2A C 0.476(2) 0.5000 0.1769(18) 0.056(9) Uani 0.23(2) 2 d SPDU . 2
C3A C 0.4644(18) 0.349(3) 0.2271(12) 0.054(6) Uani 0.23(2) 1 d PDU . 2
C4A C 0.4475(17) 0.4064(10) 0.3073(14) 0.033(5) Uani 0.23(2) 1 d PDU . 2
C5 C 0.6456(4) 0.5291(18) 0.4277(4) 0.037(3) Uani 0.50 1 d PU . -1
O6 O 0.6781(4) 0.5473(8) 0.5054(3) 0.052(2) Uani 0.50 1 d PU . -1
C7 C 0.6723(7) 0.6883(14) 0.2882(7) 0.042(2) Uani 0.50 1 d PU . -1
O8 O 0.7176(5) 0.8122(11) 0.2805(6) 0.074(2) Uani 0.50 1 d PU . -1
C9 C 0.6959(9) 0.2824(14) 0.3267(9) 0.048(2) Uani 0.50 1 d PU . -1
C10 C 0.6921(7) 0.3112(18) 0.2391(7) 0.066(3) Uani 0.50 1 d PU . -1
O11 O 0.7671(4) 0.4059(12) 0.2194(4) 0.070(2) Uani 0.50 1 d PU . -1
C12 C 0.7522(8) 0.4010(15) 0.1210(6) 0.064(2) Uani 0.50 1 d PU . -1
C13 C 0.7006(8) 0.5558(14) 0.0713(8) 0.081(4) Uani 0.50 1 d PU . -1
P14 P 0.5000 0.0000 0.0000 0.0414(4) Uani 1 4 d S . .
F15 F 0.5000 0.2159(5) 0.0000 0.0774(13) Uani 1 2 d S . .
F16 F 0.5016(4) 0.0000 -0.1036(3) 0.0776(13) Uani 1 2 d S . .
F17 F 0.6204(4) 0.0000 0.0386(4) 0.0896(15) Uani 1 2 d S . .
P18 P 0.5000 0.0000 0.5000 0.0357(4) Uani 1 4 d S . .
F19 F 0.4580(5) 0.0000 0.5853(3) 0.0843(14) Uani 1 2 d S A .
F20 F 0.4602(4) 0.2062(6) 0.4846(3) 0.0547(12) Uani 0.50 1 d P A -1
F21 F 0.3945(4) -0.0671(8) 0.4302(5) 0.0794(19) Uani 0.50 1 d P A -1
H2A H 0.4384 0.5000 0.3825 0.097 Uiso 0.77(2) 2 calc SPR . 1
H3A H 0.4566 0.2242 0.2938 0.086 Uiso 0.77(2) 1 calc PR . 1
H4A H 0.4767 0.3287 0.1435 0.053 Uiso 0.77(2) 1 calc PR . 1
H2AA H 0.4893 0.5000 0.1195 0.067 Uiso 0.23(2) 2 calc SPR . 2
H3AA H 0.4675 0.2262 0.2093 0.065 Uiso 0.23(2) 1 calc PR . 2
H4AA H 0.4377 0.3303 0.3540 0.039 Uiso 0.23(2) 1 calc PR . 2
H9A H 0.7516 0.3284 0.3762 0.058 Uiso 0.50 1 calc PR . -1
H9B H 0.6429 0.2160 0.3394 0.058 Uiso 0.50 1 calc PR . -1
H10A H 0.6361 0.2648 0.1899 0.079 Uiso 0.50 1 calc PR . -1
H12A H 0.8199 0.3906 0.1119 0.077 Uiso 0.50 1 calc PR . -1
H12B H 0.7124 0.2907 0.0943 0.077 Uiso 0.50 1 calc PR . -1
H13A H 0.6925 0.5418 0.0054 0.122 Uiso 0.50 1 calc PR . -1
H13B H 0.7408 0.6654 0.0953 0.122 Uiso 0.50 1 calc PR . -1
H13C H 0.6330 0.5667 0.0791 0.122 Uiso 0.50 1 calc PR . -1
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'
F F 0.0171 0.0103 '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'
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
C5 Fe1 C2 87.1(3) . . ?
C5 Fe1 C2 87.1(3) 6_565 . ?
C7 Fe1 C2 131.4(3) . . ?
C7 Fe1 C2 131.4(3) 6_565 . ?
C5 Fe1 C3 109.9(3) . . ?
C5 Fe1 C3 102.1(3) 6_565 . ?
C7 Fe1 C3 155.1(3) . . ?
C7 Fe1 C3 95.4(4) 6_565 . ?
C2 Fe1 C3 38.9(2) . . ?
C2A Fe1 C3 55.8(6) . . ?
C5 Fe1 C3 102.1(3) . 6_565 ?
C5 Fe1 C3 109.9(3) 6_565 6_565 ?
C7 Fe1 C3 95.4(4) . 6_565 ?
C7 Fe1 C3 155.1(3) 6_565 6_565 ?
C2 Fe1 C3 38.9(2) . 6_565 ?
C2A Fe1 C3 55.8(6) . 6_565 ?
C3 Fe1 C3 65.8(5) . 6_565 ?
C5 Fe1 C4 148.6(3) . . ?
C5 Fe1 C4 140.7(4) 6_565 . ?
C7 Fe1 C4 119.6(3) . . ?
C7 Fe1 C4 89.7(3) 6_565 . ?
C2 Fe1 C4 64.9(3) . . ?
C2A Fe1 C4 20.6(3) . . ?
C3 Fe1 C4 39.0(2) . . ?
C3 Fe1 C4 65.4(2) 6_565 . ?
C3A Fe1 C4 19.3(4) . . ?
C3A Fe1 C4 53.8(6) 6_565 . ?
C5 Fe1 C4 140.7(4) . 6_565 ?
C5 Fe1 C4 148.6(3) 6_565 6_565 ?
C7 Fe1 C4 89.7(3) . 6_565 ?
C7 Fe1 C4 119.6(3) 6_565 6_565 ?
C2 Fe1 C4 64.9(3) . 6_565 ?
C2A Fe1 C4 20.6(2) . 6_565 ?
C3 Fe1 C4 65.4(2) . 6_565 ?
C3 Fe1 C4 39.0(2) 6_565 6_565 ?
C3A Fe1 C4 53.8(6) . 6_565 ?
C3A Fe1 C4 19.3(4) 6_565 6_565 ?
C4 Fe1 C4 38.9(3) . 6_565 ?
C5 Fe1 C2A 156.3(7) . . ?
C5 Fe1 C2A 156.3(8) 6_565 . ?
C7 Fe1 C2A 100.6(6) . . ?
C7 Fe1 C2A 100.6(6) 6_565 . ?
C2 Fe1 C2A 70.1(8) . . ?
C5 Fe1 C3A 130.5(5) . . ?
C5 Fe1 C3A 121.5(6) 6_565 . ?
C7 Fe1 C3A 138.8(6) . . ?
C7 Fe1 C3A 87.6(6) 6_565 . ?
C2 Fe1 C3A 54.7(5) . . ?
C2A Fe1 C3A 38.8(4) . . ?
C3 Fe1 C3A 20.9(4) . . ?
C3 Fe1 C3A 69.0(6) 6_565 . ?
C5 Fe1 C3A 121.5(6) . 6_565 ?
C5 Fe1 C3A 130.5(5) 6_565 6_565 ?
C7 Fe1 C3A 87.6(6) . 6_565 ?
C7 Fe1 C3A 138.8(6) 6_565 6_565 ?
C2 Fe1 C3A 54.7(5) . 6_565 ?
C2A Fe1 C3A 38.8(4) . 6_565 ?
C3 Fe1 C3A 69.0(6) . 6_565 ?
C3 Fe1 C3A 20.9(4) 6_565 6_565 ?
C3A Fe1 C3A 64.1(12) . 6_565 ?
C5 Fe1 C4A 95.8(6) . . ?
C5 Fe1 C4A 91.3(6) 6_565 . ?
C7 Fe1 C4A 149.4(4) . . ?
C7 Fe1 C4A 111.8(4) 6_565 . ?
C2 Fe1 C4A 20.1(3) . . ?
C2A Fe1 C4A 65.0(9) . . ?
C3 Fe1 C4A 19.6(4) . . ?
C3 Fe1 C4A 54.0(4) 6_565 . ?
C3A Fe1 C4A 38.4(4) . . ?
C3A Fe1 C4A 64.1(6) 6_565 . ?
C4 Fe1 C4A 53.2(5) . . ?
C4 Fe1 C4A 67.6(6) 6_565 . ?
C5 Fe1 C4A 91.3(6) . 6_565 ?
C5 Fe1 C4A 95.8(6) 6_565 6_565 ?
C7 Fe1 C4A 111.8(4) . 6_565 ?
C7 Fe1 C4A 149.4(4) 6_565 6_565 ?
C2 Fe1 C4A 20.1(3) . 6_565 ?
C2A Fe1 C4A 65.0(9) . 6_565 ?
C3 Fe1 C4A 54.0(4) . 6_565 ?
C3 Fe1 C4A 19.6(4) 6_565 6_565 ?
C3A Fe1 C4A 64.1(6) . 6_565 ?
C3A Fe1 C4A 38.4(4) 6_565 6_565 ?
C4 Fe1 C4A 67.6(6) . 6_565 ?
C4 Fe1 C4A 53.2(5) 6_565 6_565 ?
C4A Fe1 C4A 38.1(5) . 6_565 ?
C5 Fe1 C5 13.7(8) . 6_565 ?
C5 Fe1 C7 89.2(5) . . ?
C5 Fe1 C7 99.5(5) 6_565 . ?
C5 Fe1 C7 99.5(5) . 6_565 ?
C5 Fe1 C7 89.2(5) 6_565 6_565 ?
C7 Fe1 C7 97.0(7) . 6_565 ?
C5 Fe1 C9 73.1(5) . 6_565 ?
C5 Fe1 C9 83.8(5) 6_565 6_565 ?
C7 Fe1 C9 16.1(3) . 6_565 ?
C7 Fe1 C9 100.1(3) 6_565 6_565 ?
C2 Fe1 C9 127.5(3) . 6_565 ?
C2A Fe1 C9 115.1(5) . 6_565 ?
C3 Fe1 C9 163.5(4) . 6_565 ?
C3 Fe1 C9 97.8(4) 6_565 6_565 ?
C3A Fe1 C9 153.9(6) . 6_565 ?
C3A Fe1 C9 95.3(7) 6_565 6_565 ?
C4 Fe1 C9 134.9(4) . 6_565 ?
C4 Fe1 C9 101.6(4) 6_565 6_565 ?
C4A Fe1 C9 147.6(4) . 6_565 ?
C4A Fe1 C9 110.4(4) 6_565 6_565 ?
C5 Fe1 C9 83.8(5) . . ?
C5 Fe1 C9 73.1(5) 6_565 . ?
C7 Fe1 C9 100.1(3) . . ?
C7 Fe1 C9 16.1(3) 6_565 . ?
C2 Fe1 C9 127.5(3) . . ?
C2A Fe1 C9 115.1(5) . . ?
C3 Fe1 C9 97.8(4) . . ?
C3 Fe1 C9 163.5(4) 6_565 . ?
C3A Fe1 C9 95.3(7) . . ?
C3A Fe1 C9 153.9(6) 6_565 . ?
C4 Fe1 C9 101.6(4) . . ?
C4 Fe1 C9 134.9(4) 6_565 . ?
C4A Fe1 C9 110.4(4) . . ?
C4A Fe1 C9 147.6(4) 6_565 . ?
C9 Fe1 C9 98.7(6) 6_565 . ?
C5 Fe1 C10 105.3(4) . 6_565 ?
C5 Fe1 C10 113.7(4) 6_565 6_565 ?
C7 Fe1 C10 18.5(4) . 6_565 ?
C7 Fe1 C10 85.3(5) 6_565 6_565 ?
C2 Fe1 C10 139.5(3) . 6_565 ?
C2A Fe1 C10 88.8(7) . 6_565 ?
C3 Fe1 C10 144.2(3) . 6_565 ?
C3 Fe1 C10 100.5(4) 6_565 6_565 ?
C3A Fe1 C10 124.2(5) . 6_565 ?
C3A Fe1 C10 87.0(6) 6_565 6_565 ?
C4 Fe1 C10 105.3(3) . 6_565 ?
C4 Fe1 C10 83.1(3) 6_565 6_565 ?
C4A Fe1 C10 150.4(5) . 6_565 ?
C4A Fe1 C10 119.5(4) 6_565 6_565 ?
C9 Fe1 C10 33.7(4) 6_565 6_565 ?
C9 Fe1 C10 92.6(4) . 6_565 ?
C5 Fe1 C10 113.7(4) . . ?
C5 Fe1 C10 105.3(4) 6_565 . ?
C7 Fe1 C10 85.3(5) . . ?
C7 Fe1 C10 18.5(4) 6_565 . ?
C2 Fe1 C10 139.5(3) . . ?
C2A Fe1 C10 88.8(7) . . ?
C3 Fe1 C10 100.5(4) . . ?
C3 Fe1 C10 144.2(3) 6_565 . ?
C3A Fe1 C10 87.0(6) . . ?
C3A Fe1 C10 124.2(5) 6_565 . ?
C4 Fe1 C10 83.1(3) . . ?
C4 Fe1 C10 105.3(3) 6_565 . ?
C4A Fe1 C10 119.5(4) . . ?
C4A Fe1 C10 150.4(5) 6_565 . ?
C9 Fe1 C10 92.6(4) 6_565 . ?
C9 Fe1 C10 33.7(4) . . ?
C10 Fe1 C10 70.6(6) 6_565 . ?
C3 C2 C3 109.2(9) . 6_565 ?
C3 C2 Fe1 70.7(5) . . ?
C3 C2 Fe1 70.7(5) 6_565 . ?
C2 C3 C4 107.5(7) . . ?
C2 C3 Fe1 70.4(6) . . ?
C4 C3 Fe1 71.5(4) . . ?
C3 C4 C4 107.8(4) . 6_565 ?
C3 C4 Fe1 69.5(4) . . ?
C4 C4 Fe1 70.54(15) 6_565 . ?
C3A C2A C3A 106(2) 6_565 . ?
C3A C2A Fe1 70.8(16) 6_565 . ?
C3A C2A Fe1 70.8(16) . . ?
C4A C3A C2A 109(2) . . ?
C4A C3A Fe1 71.6(13) . . ?
C2A C3A Fe1 70.4(16) . . ?
C4A C4A C3A 107.7(8) 6_565 . ?
C4A C4A Fe1 71.0(3) 6_565 . ?
C3A C4A Fe1 70.0(13) . . ?
O6 C5 Fe1 178.7(6) . . ?
O8 C7 Fe1 174.8(11) . . ?
C10 C9 Fe1 85.3(8) . . ?
C9 C10 O11 121.0(9) . . ?
C9 C10 Fe1 61.1(6) . . ?
O11 C10 Fe1 112.4(7) . . ?
C10 O11 C12 110.7(8) . . ?
C13 C12 O11 114.2(10) . . ?
F17 P14 F17 180.00(13) . 5_655 ?
F17 P14 F16 91.2(3) . . ?
F17 P14 F16 88.8(3) 5_655 . ?
F17 P14 F16 88.8(3) . 5_655 ?
F17 P14 F16 91.2(3) 5_655 5_655 ?
F16 P14 F16 180.0(4) . 5_655 ?
F17 P14 F15 90.0 . . ?
F17 P14 F15 90.0 5_655 . ?
F16 P14 F15 90.0 . . ?
F16 P14 F15 90.0 5_655 . ?
F17 P14 F15 90.0 . 5_655 ?
F17 P14 F15 90.0 5_655 5_655 ?
F16 P14 F15 90.0 . 5_655 ?
F16 P14 F15 90.0 5_655 5_655 ?
F15 P14 F15 180.0 . 5_655 ?
F21 P18 F21 36.4(4) 5_656 2_656 n
F21 P18 F21 180.0(3) 5_656 . ?
F21 P18 F21 143.6(4) 2_656 . n
F21 P18 F21 143.6(4) 5_656 6 n
F21 P18 F21 180.0(5) 2_656 6 ?
F21 P18 F21 36.4(4) . 6 n
F21 P18 F19 93.0(3) 5_656 5_656 ?
F21 P18 F19 93.0(3) 2_656 5_656 ?
F21 P18 F19 87.0(3) . 5_656 ?
F21 P18 F19 87.0(3) 6 5_656 ?
F21 P18 F19 87.0(3) 5_656 . ?
F21 P18 F19 87.0(3) 2_656 . ?
F21 P18 F19 93.0(3) . . ?
F21 P18 F19 93.0(3) 6 . ?
F19 P18 F19 180.000(1) 5_656 . ?
F21 P18 F20 53.8(3) 5_656 2_656 n
F21 P18 F20 89.9(3) 2_656 2_656 ?
F21 P18 F20 126.2(3) . 2_656 n
F21 P18 F20 90.1(3) 6 2_656 ?
F19 P18 F20 85.49(19) 5_656 2_656 ?
F19 P18 F20 94.51(19) . 2_656 ?
F21 P18 F20 89.9(3) 5_656 5_656 ?
F21 P18 F20 53.8(3) 2_656 5_656 n
F21 P18 F20 90.1(3) . 5_656 ?
F21 P18 F20 126.2(3) 6 5_656 n
F19 P18 F20 85.49(19) 5_656 5_656 ?
F19 P18 F20 94.51(19) . 5_656 ?
F20 P18 F20 141.9(4) 2_656 5_656 n
F21 P18 F20 126.2(3) 5_656 6 n
F21 P18 F20 90.1(3) 2_656 6 ?
F21 P18 F20 53.8(3) . 6 n
F21 P18 F20 89.9(3) 6 6 ?
F19 P18 F20 94.51(19) 5_656 6 ?
F19 P18 F20 85.49(19) . 6 ?
F20 P18 F20 180.0(4) 2_656 6 ?
F20 P18 F20 38.1(4) 5_656 6 n
F21 P18 F20 90.1(3) 5_656 . ?
F21 P18 F20 126.2(3) 2_656 . n
F21 P18 F20 89.9(3) . . ?
F21 P18 F20 53.8(3) 6 . n
F19 P18 F20 94.51(19) 5_656 . ?
F19 P18 F20 85.49(19) . . ?
F20 P18 F20 38.1(4) 2_656 . n
F20 P18 F20 180.000(1) 5_656 . ?
F20 P18 F20 141.9(4) 6 . n
Fe1 C2 H2A 124.8 . . ?
C3 C2 H2A 125.4 . . ?
C3 C2 H2A 125.4 6_565 . ?
Fe1 C3 H3A 123.5 . . ?
C2 C3 H3A 126.2 . . ?
C4 C3 H3A 126.2 . . ?
Fe1 C4 H4A 125.4 . . ?
C3 C4 H4A 126.1 . . ?
C4 C4 H4A 126.1 6_565 . ?
Fe1 C2A H2AA 123.2 . . ?
C3A C2A H2AA 126.9 6_565 . ?
C3A C2A H2AA 126.9 . . ?
Fe1 C3A H3AA 124.1 . . ?
C4A C3A H3AA 125.4 . . ?
C2A C3A H3AA 125.4 . . ?
Fe1 C4A H4AA 124.5 . . ?
C4A C4A H4AA 126.1 6_565 . ?
C3A C4A H4AA 126.1 . . ?
Fe1 C9 H9A 101.1 . . ?
C10 C9 H9A 120.0 . . ?
Fe1 C9 H9B 83.7 . . ?
C10 C9 H9B 120.0 . . ?
H9A C9 H9B 120.0 . . ?
C9 C10 H10A 119.5 . . ?
Fe1 C10 H10A 96.0 . . ?
O11 C10 H10A 119.5 . . ?
C13 C12 H12A 108.7 . . ?
O11 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
O11 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 2.073(10) . ?
Fe1 C3 2.077(7) . ?
Fe1 C3 2.077(7) 6_565 ?
Fe1 C4 2.103(6) . ?
Fe1 C4 2.103(6) 6_565 ?
Fe1 C2A 2.08(3) . ?
Fe1 C3A 2.09(2) . ?
Fe1 C3A 2.09(2) 6_565 ?
Fe1 C4A 2.11(2) . ?
Fe1 C4A 2.110(19) 6_565 ?
Fe1 C5 1.792(6) . ?
Fe1 C5 1.792(6) 6_565 ?
Fe1 C7 1.849(10) . ?
Fe1 C7 1.849(10) 6_565 ?
Fe1 C9 2.109(10) 6_565 ?
Fe1 C9 2.109(10) . ?
Fe1 C10 2.402(10) 6_565 ?
Fe1 C10 2.402(10) . ?
C2 C3 1.383(9) . ?
C2 C3 1.383(9) 6_565 ?
C3 C4 1.395(8) . ?
C4 C4 1.401(10) 6_565 ?
C2A C3A 1.386(12) 6_565 ?
C2A C3A 1.386(12) . ?
C3A C4A 1.381(14) . ?
C4A C4A 1.377(15) 6_565 ?
C5 O6 1.132(7) . ?
C7 O8 1.133(13) . ?
C9 C10 1.336(14) . ?
C10 O11 1.359(12) . ?
O11 C12 1.448(10) . ?
C12 C13 1.425(12) . ?
P14 F17 1.573(5) . ?
P14 F17 1.573(5) 5_655 ?
P14 F16 1.587(4) . ?
P14 F16 1.587(4) 5_655 ?
P14 F15 1.588(4) . ?
P14 F15 1.588(4) 5_655 ?
P18 F21 1.580(5) 5_656 ?
P18 F21 1.580(5) 2_656 ?
P18 F21 1.580(5) . ?
P18 F21 1.580(5) 6 ?
P18 F19 1.586(4) 5_656 ?
P18 F19 1.586(4) . ?
P18 F20 1.605(4) 2_656 ?
P18 F20 1.605(4) 5_656 ?
P18 F20 1.605(4) 6 ?
P18 F20 1.605(4) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9500 . ?
C2A H2AA 0.9500 . ?
C3A H3AA 0.9500 . ?
C4A H4AA 0.9500 . ?
C9 H9A 0.9500 . ?
C9 H9B 0.9500 . ?
C10 H10A 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
