#------------------------------------------------------------------------------
#$Date: 2020-08-06 16:53:20 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/47/7704758.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_7704758
loop_
_publ_author_name
'Kaniewska, Kinga'
'Ponikiewski, Łukasz'
'Szynkiewicz, Natalia'
'Cieślik, Bartłomiej'
'Pikies, Jerzy'
'Krzystek, J.'
'Dragulescu-Andrasi, Alina'
'Stoian, Sebastian A.'
'Grubba, Rafał'
_publ_section_title
;
 Homoleptic mono-, di-, and tetra-iron complexes featuring phosphido
 ligands: a synthetic, structural, and spectroscopic study.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10091
_journal_page_last               10103
_journal_paper_doi               10.1039/d0dt01503b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C36 H84 Fe4 P6, C5 H12'
_chemical_formula_sum            'C41 H96 Fe4 P6'
_chemical_formula_weight         998.39
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2020-06-23T22:09:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-06-24 deposited with the CCDC.	2020-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   18.1444(11)
_cell_length_b                   18.1444(11)
_cell_length_c                   26.8759(16)
_cell_measurement_reflns_used    2016
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      3.20
_cell_measurement_wavelength     0.71073
_cell_volume                     7662.6(8)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area X-Red32 1.63.4.0 (STOE, 2017) 
;
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      ' 78 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            6403
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.993
_diffrn_reflns_theta_min         3.196
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.327
_exptl_absorpt_correction_T_max  0.8196
_exptl_absorpt_correction_T_min  0.7820
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0644P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0998
_reflns_Friedel_coverage         0
_reflns_number_gt                2828
_reflns_number_total             3683
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01503b2.cif
_cod_data_source_block           kk2ipds
_cod_depositor_comments
'Adding full bibliography for 7704757--7704761.cif.'
_cod_original_cell_volume        7662.6(10)
_cod_database_code               7704758
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.333333 0.666667 0.45494(2) 0.01323(15) Uani 1 3 d S T P C .
Fe2 Fe 0.41967(2) 0.72547(2) 0.38177(2) 0.01568(12) Uani 1 1 d . . . . .
P1 P 0.47394(4) 0.76521(4) 0.46017(2) 0.01873(16) Uani 1 1 d . . . . .
P2 P 0.37892(4) 0.80844(4) 0.33991(2) 0.02243(17) Uani 1 1 d . . . . .
C1 C 0.54975(17) 0.73427(18) 0.48682(10) 0.0282(5) Uani 1 1 d . . . . .
H1 H 0.538721 0.680387 0.470194 0.034 Uiso 1 1 calc R U . A 1
C2 C 0.5287(6) 0.7145(6) 0.5442(4) 0.041(2) Uani 0.5 1 d . . P B 1
H2A H 0.468095 0.672902 0.548303 0.061 Uiso 0.5 1 calc R U P B 1
H2B H 0.542188 0.767062 0.561803 0.061 Uiso 0.5 1 calc R U P B 1
H2C H 0.562794 0.69117 0.558029 0.061 Uiso 0.5 1 calc R U P B 1
C3 C 0.6419(4) 0.7984(4) 0.4800(3) 0.0356(16) Uani 0.5 1 d . . P B 1
H3A H 0.65227 0.817183 0.445186 0.053 Uiso 0.5 1 calc R U P B 1
H3B H 0.676532 0.772669 0.488567 0.053 Uiso 0.5 1 calc R U P B 1
H3C H 0.657294 0.847475 0.501624 0.053 Uiso 0.5 1 calc R U P B 1
C4 C 0.5083(9) 0.8806(8) 0.4742(4) 0.0282(5) Uani 0.5 1 d . . P C 1
H4 H 0.458795 0.888694 0.466698 0.034 Uiso 0.5 1 calc R U P C 1
C5 C 0.5328(6) 0.9057(6) 0.5305(4) 0.053(2) Uani 0.5 1 d . . P C 1
H5A H 0.485307 0.866899 0.551818 0.08 Uiso 0.5 1 calc R U P C 1
H5B H 0.545241 0.964173 0.535913 0.08 Uiso 0.5 1 calc R U P C 1
H5C H 0.583238 0.901442 0.538684 0.08 Uiso 0.5 1 calc R U P C 1
C6 C 0.5820(4) 0.9425(4) 0.4417(3) 0.0440(17) Uani 0.5 1 d . . P C 1
H6A H 0.570125 0.923832 0.406911 0.066 Uiso 0.5 1 calc R U P C 1
H6B H 0.634354 0.944059 0.45242 0.066 Uiso 0.5 1 calc R U P C 1
H6C H 0.588963 0.999479 0.444663 0.066 Uiso 0.5 1 calc R U P C 1
C7 C 0.4180(6) 0.9207(7) 0.3644(4) 0.0282(5) Uani 0.5 1 d . . P D 1
H7 H 0.403407 0.915126 0.400611 0.034 Uiso 0.5 1 calc R U P D 1
C8 C 0.5153(5) 0.9792(5) 0.3606(3) 0.0502(19) Uani 0.5 1 d . . P D 1
H8A H 0.543766 0.95241 0.377541 0.075 Uiso 0.5 1 calc R U P D 1
H8B H 0.531838 1.034021 0.376383 0.075 Uiso 0.5 1 calc R U P D 1
H8C H 0.5322 0.98835 0.325517 0.075 Uiso 0.5 1 calc R U P D 1
C9 C 0.3721(7) 0.9620(5) 0.3399(3) 0.059(2) Uani 0.5 1 d . . P D 1
H9A H 0.310662 0.921908 0.340033 0.088 Uiso 0.5 1 calc R U P D 1
H9B H 0.391876 0.977151 0.305488 0.088 Uiso 0.5 1 calc R U P D 1
H9C H 0.384114 1.013399 0.358319 0.088 Uiso 0.5 1 calc R U P D 1
C10 C 0.3902(10) 0.8138(10) 0.2715(6) 0.0282(5) Uani 0.5 1 d . . P D 1
H10 H 0.371694 0.755106 0.259131 0.034 Uiso 0.5 1 calc R U P D 1
C11 C 0.4806(13) 0.8746(8) 0.2502(7) 0.043(3) Uani 0.5 1 d . . P D 1
H11A H 0.523608 0.875255 0.272453 0.064 Uiso 0.5 1 calc R U P D 1
H11B H 0.48915 0.932275 0.247413 0.064 Uiso 0.5 1 calc R U P D 1
H11C H 0.485788 0.854667 0.217177 0.064 Uiso 0.5 1 calc R U P D 1
C12 C 0.3382(9) 0.8481(6) 0.2423(6) 0.041(3) Uani 0.5 1 d . . P D 1
H12A H 0.283336 0.828536 0.258691 0.062 Uiso 0.5 1 calc R U P D 1
H12B H 0.328679 0.826549 0.208039 0.062 Uiso 0.5 1 calc R U P D 1
H12C H 0.370403 0.910407 0.241828 0.062 Uiso 0.5 1 calc R U P D 1
C2A C 0.5670(6) 0.7468(6) 0.5418(4) 0.046(3) Uani 0.5 1 d . . P B 2
H2A1 H 0.512936 0.718738 0.559982 0.069 Uiso 0.5 1 calc R U P B 2
H2A2 H 0.597366 0.807738 0.549436 0.069 Uiso 0.5 1 calc R U P B 2
H2A3 H 0.601849 0.721934 0.551781 0.069 Uiso 0.5 1 calc R U P B 2
C3A C 0.6348(4) 0.7693(5) 0.4568(3) 0.0468(19) Uani 0.5 1 d . . P B 2
H3A1 H 0.622278 0.763133 0.421035 0.07 Uiso 0.5 1 calc R U P B 2
H3A2 H 0.663028 0.737118 0.465725 0.07 Uiso 0.5 1 calc R U P B 2
H3A3 H 0.672304 0.829576 0.464714 0.07 Uiso 0.5 1 calc R U P B 2
C4A C 0.5108(7) 0.8728(6) 0.4852(3) 0.0221(16) Uani 0.5 1 d . . P C 2
H4A H 0.479096 0.894225 0.46508 0.027 Uiso 0.5 1 calc R U P C 2
C5A C 0.4856(6) 0.8777(6) 0.5384(3) 0.050(2) Uani 0.5 1 d . . P C 2
H5A1 H 0.426331 0.833332 0.543896 0.075 Uiso 0.5 1 calc R U P C 2
H5A2 H 0.491563 0.933679 0.544311 0.075 Uiso 0.5 1 calc R U P C 2
H5A3 H 0.522646 0.869112 0.561353 0.075 Uiso 0.5 1 calc R U P C 2
C6A C 0.6023(5) 0.9380(4) 0.4770(4) 0.062(2) Uani 0.5 1 d . . P C 2
H6A1 H 0.616743 0.938074 0.441886 0.092 Uiso 0.5 1 calc R U P C 2
H6A2 H 0.638368 0.924222 0.49764 0.092 Uiso 0.5 1 calc R U P C 2
H6A3 H 0.611722 0.994322 0.486196 0.092 Uiso 0.5 1 calc R U P C 2
C7A C 0.3991(6) 0.9152(7) 0.3594(3) 0.0370(19) Uani 0.5 1 d . . P D 2
H7A H 0.410821 0.916554 0.395846 0.044 Uiso 0.5 1 calc R U P D 2
C8A C 0.4802(6) 0.9916(4) 0.3391(3) 0.053(2) Uani 0.5 1 d . . P D 2
H8A1 H 0.526384 0.978443 0.338691 0.08 Uiso 0.5 1 calc R U P D 2
H8A2 H 0.496217 1.041266 0.36033 0.08 Uiso 0.5 1 calc R U P D 2
H8A3 H 0.469857 1.004142 0.305132 0.08 Uiso 0.5 1 calc R U P D 2
C9A C 0.3247(7) 0.9291(6) 0.3573(3) 0.069(3) Uani 0.5 1 d . . P D 2
H9A1 H 0.277002 0.883854 0.375802 0.104 Uiso 0.5 1 calc R U P D 2
H9A2 H 0.307936 0.928263 0.32254 0.104 Uiso 0.5 1 calc R U P D 2
H9A3 H 0.340385 0.98437 0.372146 0.104 Uiso 0.5 1 calc R U P D 2
C10A C 0.3848(12) 0.8070(10) 0.2689(5) 0.0370(19) Uani 0.5 1 d . . P D 2
H10A H 0.365176 0.745665 0.262483 0.044 Uiso 0.5 1 calc R U P D 2
C11A C 0.4771(14) 0.8483(8) 0.2540(7) 0.049(3) Uani 0.5 1 d . . P D 2
H11D H 0.50692 0.829371 0.276451 0.074 Uiso 0.5 1 calc R U P D 2
H11E H 0.503148 0.910276 0.256038 0.074 Uiso 0.5 1 calc R U P D 2
H11F H 0.481236 0.831978 0.219782 0.074 Uiso 0.5 1 calc R U P D 2
C12A C 0.3205(12) 0.8164(7) 0.2442(6) 0.065(4) Uani 0.5 1 d . . P D 2
H12D H 0.26709 0.785961 0.262825 0.098 Uiso 0.5 1 calc R U P D 2
H12E H 0.312294 0.792808 0.210537 0.098 Uiso 0.5 1 calc R U P D 2
H12F H 0.337999 0.876911 0.242254 0.098 Uiso 0.5 1 calc R U P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0870
1 -1 0 0.0980
1 1 0 0.0980
0 1 0 0.0880
-1 -1 0 0.1110
0 0 -1 0.1030
0 0 1 0.0630
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
P1 Fe1 P1 119.621(5) 2_665 3_565 ?
P1 Fe1 P1 119.621(5) 2_665 . ?
P1 Fe1 P1 119.621(4) 3_565 . ?
P1 Fe1 Fe2 58.379(19) 2_665 2_665 ?
P1 Fe1 Fe2 110.41(2) 3_565 2_665 ?
P1 Fe1 Fe2 109.10(2) . 2_665 ?
P1 Fe1 Fe2 109.10(2) 2_665 3_565 ?
P1 Fe1 Fe2 58.380(19) 3_565 3_565 ?
P1 Fe1 Fe2 110.41(2) . 3_565 ?
Fe2 Fe1 Fe2 59.857(18) 2_665 3_565 ?
P1 Fe1 Fe2 110.41(2) 2_665 . ?
P1 Fe1 Fe2 109.10(2) 3_565 . ?
P1 Fe1 Fe2 58.378(19) . . ?
Fe2 Fe1 Fe2 59.856(17) 2_665 . ?
Fe2 Fe1 Fe2 59.858(18) 3_565 . ?
P2 Fe2 P1 118.55(3) . . ?
P2 Fe2 P2 119.35(4) . 3_565 ?
P1 Fe2 P2 121.04(3) . 3_565 ?
P2 Fe2 Fe2 58.41(2) . 2_665 ?
P1 Fe2 Fe2 108.87(2) . 2_665 ?
P2 Fe2 Fe2 109.58(2) 3_565 2_665 ?
P2 Fe2 Fe2 109.83(2) . 3_565 ?
P1 Fe2 Fe2 110.177(19) . 3_565 ?
P2 Fe2 Fe2 58.12(2) 3_565 3_565 ?
Fe2 Fe2 Fe2 60 2_665 3_565 ?
P2 Fe2 Fe1 110.01(2) . . ?
P1 Fe2 Fe1 57.89(2) . . ?
P2 Fe2 Fe1 109.77(2) 3_565 . ?
Fe2 Fe2 Fe1 60.072(9) 2_665 . ?
Fe2 Fe2 Fe1 60.071(9) 3_565 . ?
C4A P1 C1 104.2(2) . . ?
C1 P1 C4 111.7(4) . . ?
C4A P1 Fe1 121.7(3) . . ?
C1 P1 Fe1 119.52(9) . . ?
C4 P1 Fe1 120.0(4) . . ?
C4A P1 Fe2 122.80(17) . . ?
C1 P1 Fe2 121.64(9) . . ?
C4 P1 Fe2 112.5(3) . . ?
Fe1 P1 Fe2 63.73(2) . . ?
C10 P2 C7 108.4(6) . . ?
C7A P2 C10A 108.2(6) . . ?
C10 P2 Fe2 117.5(5) . . ?
C7A P2 Fe2 126.1(2) . . ?
C7 P2 Fe2 117.7(3) . . ?
C10A P2 Fe2 116.4(5) . . ?
C10 P2 Fe2 123.9(5) . 2_665 ?
C7A P2 Fe2 116.7(3) . 2_665 ?
C7 P2 Fe2 119.7(3) . 2_665 ?
C10A P2 Fe2 120.4(5) . 2_665 ?
Fe2 P2 Fe2 63.47(2) . 2_665 ?
C2A C1 C3A 110.9(6) . . ?
C3 C1 C2 110.2(5) . . ?
C3 C1 P1 115.0(3) . . ?
C2A C1 P1 117.4(5) . . ?
C3A C1 P1 113.8(3) . . ?
C2 C1 P1 108.1(4) . . ?
C3 C1 H1 107.8 . . ?
C2 C1 H1 107.8 . . ?
P1 C1 H1 107.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C4 C5 108.8(9) . . ?
C6 C4 P1 112.4(8) . . ?
C5 C4 P1 113.4(7) . . ?
C6 C4 H4 107.3 . . ?
C5 C4 H4 107.3 . . ?
P1 C4 H4 107.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C7 C8 110.7(9) . . ?
C9 C7 P2 111.9(6) . . ?
C8 C7 P2 113.5(6) . . ?
C9 C7 H7 106.8 . . ?
C8 C7 H7 106.8 . . ?
P2 C7 H7 106.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 99.3(12) . . ?
C11 C10 P2 117.0(11) . . ?
C12 C10 P2 116.5(11) . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
P2 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C2A H2A1 109.5 . . ?
C1 C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1 C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C1 C3A H3A1 109.5 . . ?
C1 C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
C1 C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
C6A C4A C5A 109.9(8) . . ?
C6A C4A P1 117.0(7) . . ?
C5A C4A P1 116.5(6) . . ?
C6A C4A H4A 103.8 . . ?
C5A C4A H4A 103.8 . . ?
P1 C4A H4A 103.8 . . ?
C4A C5A H5A1 109.5 . . ?
C4A C5A H5A2 109.5 . . ?
H5A1 C5A H5A2 109.5 . . ?
C4A C5A H5A3 109.5 . . ?
H5A1 C5A H5A3 109.5 . . ?
H5A2 C5A H5A3 109.5 . . ?
C4A C6A H6A1 109.5 . . ?
C4A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C4A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C9A C7A C8A 111.9(8) . . ?
C9A C7A P2 116.2(7) . . ?
C8A C7A P2 116.3(7) . . ?
C9A C7A H7A 103.4 . . ?
C8A C7A H7A 103.4 . . ?
P2 C7A H7A 103.4 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
C12A C10A C11A 126.1(13) . . ?
C12A C10A P2 114.1(13) . . ?
C11A C10A P2 108.3(12) . . ?
C12A C10A H10A 101.3 . . ?
C11A C10A H10A 101.3 . . ?
P2 C10A H10A 101.3 . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 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 P1 2.2724(6) 2_665 ?
Fe1 P1 2.2724(6) 3_565 ?
Fe1 P1 2.2724(6) . ?
Fe1 Fe2 2.4058(5) 2_665 ?
Fe1 Fe2 2.4058(5) 3_565 ?
Fe1 Fe2 2.4059(5) . ?
Fe2 P2 2.2785(7) . ?
Fe2 P1 2.2845(7) . ?
Fe2 P2 2.2856(7) 3_565 ?
Fe2 Fe2 2.4006(6) 2_665 ?
Fe2 Fe2 2.4007(6) 3_565 ?
P1 C4A 1.845(10) . ?
P1 C1 1.869(3) . ?
P1 C4 1.900(13) . ?
P2 C10 1.847(17) . ?
P2 C7A 1.857(11) . ?
P2 C7 1.909(12) . ?
P2 C10A 1.912(14) . ?
C1 C3 1.496(7) . ?
C1 C2A 1.504(12) . ?
C1 C3A 1.568(8) . ?
C1 C2 1.587(11) . ?
C1 H1 1 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 C6 1.521(15) . ?
C4 C5 1.577(14) . ?
C4 H4 1 . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 C9 1.521(11) . ?
C7 C8 1.542(12) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.56(3) . ?
C10 C12 1.57(2) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C2A H2A1 0.98 . ?
C2A H2A2 0.98 . ?
C2A H2A3 0.98 . ?
C3A H3A1 0.98 . ?
C3A H3A2 0.98 . ?
C3A H3A3 0.98 . ?
C4A C6A 1.497(13) . ?
C4A C5A 1.516(13) . ?
C4A H4A 1 . ?
C5A H5A1 0.98 . ?
C5A H5A2 0.98 . ?
C5A H5A3 0.98 . ?
C6A H6A1 0.98 . ?
C6A H6A2 0.98 . ?
C6A H6A3 0.98 . ?
C7A C9A 1.494(13) . ?
C7A C8A 1.532(12) . ?
C7A H7A 1 . ?
C8A H8A1 0.98 . ?
C8A H8A2 0.98 . ?
C8A H8A3 0.98 . ?
C9A H9A1 0.98 . ?
C9A H9A2 0.98 . ?
C9A H9A3 0.98 . ?
C10A C12A 1.42(3) . ?
C10A C11A 1.51(3) . ?
C10A H10A 1 . ?
C11A H11D 0.98 . ?
C11A H11E 0.98 . ?
C11A H11F 0.98 . ?
C12A H12D 0.98 . ?
C12A H12E 0.98 . ?
C12A H12F 0.98 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 P1 C1 C3 -43.3(6) . . . . ?
Fe1 P1 C1 C3 169.2(3) . . . . ?
Fe2 P1 C1 C3 93.5(3) . . . . ?
C4A P1 C1 C2A 48.6(6) . . . . ?
Fe1 P1 C1 C2A -91.5(5) . . . . ?
Fe2 P1 C1 C2A -167.1(5) . . . . ?
C4A P1 C1 C3A -83.4(5) . . . . ?
Fe1 P1 C1 C3A 136.6(4) . . . . ?
Fe2 P1 C1 C3A 61.0(4) . . . . ?
C4 P1 C1 C2 80.2(6) . . . . ?
Fe1 P1 C1 C2 -67.3(4) . . . . ?
Fe2 P1 C1 C2 -142.9(4) . . . . ?
C7 P2 C10 C11 56.2(12) . . . . ?
Fe2 P2 C10 C11 -80.2(11) . . . . ?
Fe2 P2 C10 C11 -155.4(8) 2_665 . . . ?
C7 P2 C10 C12 -60.9(12) . . . . ?
Fe2 P2 C10 C12 162.6(8) . . . . ?
Fe2 P2 C10 C12 87.5(11) 2_665 . . . ?
C1 P1 C4A C6A 53.8(6) . . . . ?
Fe1 P1 C4A C6A -167.2(5) . . . . ?
Fe2 P1 C4A C6A -90.0(6) . . . . ?
C1 P1 C4A C5A -79.1(7) . . . . ?
Fe1 P1 C4A C5A 59.9(6) . . . . ?
Fe2 P1 C4A C5A 137.1(5) . . . . ?
C10A P2 C7A C9A 82.4(9) . . . . ?
Fe2 P2 C7A C9A -132.5(5) . . . . ?
Fe2 P2 C7A C9A -57.1(6) 2_665 . . . ?
C10A P2 C7A C8A -52.6(9) . . . . ?
Fe2 P2 C7A C8A 92.5(6) . . . . ?
Fe2 P2 C7A C8A 167.9(5) 2_665 . . . ?
