#------------------------------------------------------------------------------
#$Date: 2022-08-12 01:06:00 +0300 (Fri, 12 Aug 2022) $
#$Revision: 277207 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/74/1567463.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_1567463
loop_
_publ_author_name
'Britton, Luke'
'Docherty, Jamie'
'Sklyaruk, Jan'
'Cooney, Jessica'
'Nichol, Gary Stephen'
'Dominey, Andrew'
'Thomas, Stephen P.'
_publ_section_title
;
 Iron-catalysed Alkene and Heteroarene H/D Exchange by Reversible
 Protonation of Iron-hydride Intermediates
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC03802A
_journal_year                    2022
_chemical_formula_moiety         'C17 H38 Fe O P4'
_chemical_formula_sum            'C17 H38 Fe O P4'
_chemical_formula_weight         438.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-07-06
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2021-03-26 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.181(2)
_cell_angle_beta                 106.444(3)
_cell_angle_gamma                106.680(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9533(2)
_cell_length_b                   10.1488(3)
_cell_length_c                   13.3681(4)
_cell_measurement_reflns_used    11006
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      32.5210
_cell_measurement_theta_min      3.9410
_cell_volume                     1111.27(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-beta (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00   8.00   1.00   15.00    --  -17.52  88.00  27.00   60
  2  ω    -30.00  17.00   1.00   15.00    --  -17.52 -88.00 -89.00   47
  3  ω    -30.00  54.00   1.00   15.00    --   18.93 -88.00 -89.00   84
  4  ω    -49.00  21.00   1.00   15.00    --  -17.52  77.00 -90.00   70
  5  ω    -49.00  21.00   1.00   15.00    --  -17.52  77.00 -30.00   70
  6  ω    -42.00  14.00   1.00   15.00    --  -17.52 -77.00 150.00   56
  7  ω     -4.00  92.00   1.00   15.00    --   18.93  38.00 150.00   96
  8  ω     -4.00  92.00   1.00   15.00    --   18.93  38.00  60.00   96
  9  ω     39.00 106.00   1.00   15.00    --   18.93 178.00-120.00   67
 10  ω    -54.00  37.00   1.00   15.00    --   18.93 -38.00 -30.00   91
 11  ω     -4.00  92.00   1.00   15.00    --   18.93  38.00 -60.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0266015000
_diffrn_orient_matrix_UB_12      0.0142523000
_diffrn_orient_matrix_UB_13      0.0428989000
_diffrn_orient_matrix_UB_21      -0.0269329000
_diffrn_orient_matrix_UB_22      0.0536134000
_diffrn_orient_matrix_UB_23      -0.0258720000
_diffrn_orient_matrix_UB_31      -0.0778821000
_diffrn_orient_matrix_UB_32      -0.0478637000
_diffrn_orient_matrix_UB_33      -0.0240186000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28848
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.850
_diffrn_reflns_theta_min         3.329
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       plate
_exptl_crystal_F_000             468
_exptl_crystal_recrystallization_method
'The material was recrystallised from pentane by slow cooling'
_exptl_crystal_size_max          0.617
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         7639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0236P)²+0.4413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0743
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6581
_reflns_number_total             7639
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc03802a2.cif
_cod_data_source_block           se20003
_cod_database_code               1567463
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C34 H76 Fe2 O2 P8 '
_chemical_oxdiff_usercomment     '@ 120 K JD12.020'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
;
_olex2_date_sample_data_collection 2020-07-01
_olex2_date_sample_submission    2020-07-01
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in Paratone oil.'
_olex2_submission_original_sample_id JD12.020
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.324
_oxdiff_exptl_absorpt_empirical_full_min 0.815
loop_
_space_group_symop_operation_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_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 0.29223(2) 0.19214(2) 0.72422(2) 0.00930(5) Uani 1 1 d . . . . .
H H 0.120(3) 0.116(2) 0.6630(17) 0.041(6) Uiso 1 1 d . . . . .
P1 P 0.20976(5) 0.14948(4) 0.86253(3) 0.01719(9) Uani 1 1 d . . . . .
P2 P 0.33108(4) -0.00948(4) 0.73343(3) 0.01224(8) Uani 1 1 d . . . . .
P3 P 0.21885(5) 0.37951(4) 0.70268(3) 0.01356(8) Uani 1 1 d . . . . .
P4 P 0.34332(4) 0.21991(4) 0.57456(3) 0.01209(8) Uani 1 1 d . . . . .
O1 O 0.59254(12) 0.42944(10) 0.77586(8) 0.0166(2) Uani 1 1 d . . . . .
C1 C 0.52248(17) 0.29532(14) 0.80440(12) 0.0142(3) Uani 1 1 d . . . . .
C2 C 0.6459(2) 0.27311(17) 0.88329(14) 0.0222(3) Uani 1 1 d . . . . .
H2 H 0.641(2) 0.194(2) 0.9189(16) 0.030(5) Uiso 1 1 d . . . . .
C3 C 0.7898(2) 0.39024(17) 0.90366(15) 0.0246(4) Uani 1 1 d . . . . .
H3 H 0.889(3) 0.402(2) 0.9516(17) 0.037(6) Uiso 1 1 d . . . . .
C4 C 0.75231(18) 0.48155(16) 0.83701(13) 0.0187(3) Uani 1 1 d . . . . .
C5 C 0.8459(2) 0.61842(19) 0.81333(16) 0.0273(4) Uani 1 1 d . . . . .
H5A H 0.949(3) 0.649(2) 0.8631(18) 0.043(6) Uiso 1 1 d . . . . .
H5B H 0.863(3) 0.617(2) 0.7447(19) 0.043(6) Uiso 1 1 d . . . . .
H5C H 0.794(3) 0.689(2) 0.8143(18) 0.044(7) Uiso 1 1 d . . . . .
C6 C 0.2019(2) -0.02950(17) 0.89543(15) 0.0239(4) Uani 1 1 d . . . . .
H6A H 0.206(2) -0.036(2) 0.9650(17) 0.032(6) Uiso 1 1 d . . . . .
H6B H 0.093(3) -0.086(2) 0.8558(16) 0.029(5) Uiso 1 1 d . . . . .
C7 C 0.3331(2) -0.07020(16) 0.86361(12) 0.0180(3) Uani 1 1 d . . . . .
H7A H 0.320(2) -0.168(2) 0.8607(15) 0.028(5) Uiso 1 1 d . . . . .
H7B H 0.445(2) -0.0251(19) 0.9118(15) 0.021(5) Uiso 1 1 d . . . . .
C8 C 0.3281(3) 0.2477(2) 0.99008(15) 0.0326(4) Uani 1 1 d . . . . .
H8A H 0.441(3) 0.247(3) 1.007(2) 0.065(8) Uiso 1 1 d . . . . .
H8B H 0.319(3) 0.336(2) 0.9871(18) 0.045(7) Uiso 1 1 d . . . . .
H8C H 0.282(3) 0.204(2) 1.0429(18) 0.040(6) Uiso 1 1 d . . . . .
C9 C 0.0041(3) 0.1463(3) 0.8609(2) 0.0401(6) Uani 1 1 d . . . . .
H9A H -0.007(3) 0.236(3) 0.8633(19) 0.049(7) Uiso 1 1 d . . . . .
H9B H -0.019(3) 0.107(3) 0.919(2) 0.058(8) Uiso 1 1 d . . . . .
H9C H -0.074(3) 0.093(3) 0.798(2) 0.055(8) Uiso 1 1 d . . . . .
C10 C 0.5122(2) -0.04490(19) 0.71674(16) 0.0243(4) Uani 1 1 d . . . . .
H10A H 0.505(3) -0.047(2) 0.6421(18) 0.036(6) Uiso 1 1 d . . . . .
H10B H 0.519(3) -0.135(2) 0.7389(17) 0.038(6) Uiso 1 1 d . . . . .
H10C H 0.605(3) 0.024(2) 0.7559(17) 0.034(6) Uiso 1 1 d . . . . .
C11 C 0.1703(2) -0.15567(16) 0.65017(15) 0.0232(4) Uani 1 1 d . . . . .
H11A H 0.147(2) -0.136(2) 0.5788(17) 0.030(5) Uiso 1 1 d . . . . .
H11B H 0.203(3) -0.237(2) 0.6581(18) 0.046(7) Uiso 1 1 d . . . . .
H11C H 0.073(3) -0.170(2) 0.6696(18) 0.044(7) Uiso 1 1 d . . . . .
C12 C 0.2970(2) 0.47375(15) 0.60079(13) 0.0181(3) Uani 1 1 d . . . . .
H12A H 0.237(2) 0.544(2) 0.5753(15) 0.026(5) Uiso 1 1 d . . . . .
H12B H 0.409(2) 0.5227(19) 0.6331(15) 0.022(5) Uiso 1 1 d . . . . .
C13 C 0.2787(2) 0.36676(16) 0.51429(13) 0.0180(3) Uani 1 1 d . . . . .
H13A H 0.341(2) 0.4038(19) 0.4670(15) 0.023(5) Uiso 1 1 d . . . . .
H13B H 0.165(2) 0.3282(17) 0.4721(14) 0.015(4) Uiso 1 1 d . . . . .
C14 C 0.2825(3) 0.51689(17) 0.80842(14) 0.0244(4) Uani 1 1 d . . . . .
H14A H 0.225(3) 0.490(2) 0.8568(17) 0.031(6) Uiso 1 1 d . . . . .
H14B H 0.394(3) 0.536(2) 0.8431(16) 0.032(6) Uiso 1 1 d . . . . .
H14C H 0.262(3) 0.599(2) 0.7819(18) 0.042(6) Uiso 1 1 d . . . . .
C15 C 0.0019(2) 0.3651(2) 0.65034(16) 0.0245(4) Uani 1 1 d . . . . .
H15A H -0.047(3) 0.306(2) 0.5884(18) 0.040(6) Uiso 1 1 d . . . . .
H15B H -0.010(3) 0.454(2) 0.6346(17) 0.035(6) Uiso 1 1 d . . . . .
H15C H -0.055(3) 0.328(2) 0.6967(18) 0.038(6) Uiso 1 1 d . . . . .
C16 C 0.55435(19) 0.26326(18) 0.56892(14) 0.0195(3) Uani 1 1 d . . . . .
H16A H 0.613(2) 0.346(2) 0.6060(15) 0.024(5) Uiso 1 1 d . . . . .
H16B H 0.604(3) 0.196(2) 0.5982(17) 0.036(6) Uiso 1 1 d . . . . .
H16C H 0.553(2) 0.268(2) 0.4970(17) 0.028(5) Uiso 1 1 d . . . . .
C17 C 0.2450(2) 0.08685(17) 0.46371(13) 0.0187(3) Uani 1 1 d . . . . .
H17A H 0.263(2) 0.127(2) 0.3991(16) 0.027(5) Uiso 1 1 d . . . . .
H17B H 0.294(2) 0.015(2) 0.4748(15) 0.024(5) Uiso 1 1 d . . . . .
H17C H 0.131(2) 0.0495(19) 0.4557(15) 0.022(5) 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'
Fe Fe 0.3463 0.8444 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
10 -9 -11 0.0361
-10 9 11 0.0361
-8 -4 -7 0.3076
-3 -8 16 0.0752
7 2 11 0.2670
3 8 -16 0.0978
-2 4 -17 0.1878
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 H 85.7(9) . . ?
P2 Fe1 H 85.8(8) . . ?
P2 Fe1 P1 86.092(16) . . ?
P2 Fe1 P3 172.135(17) . . ?
P2 Fe1 P4 93.099(16) . . ?
P3 Fe1 H 86.3(8) . . ?
P3 Fe1 P1 93.345(17) . . ?
P4 Fe1 H 87.0(9) . . ?
P4 Fe1 P1 172.738(18) . . ?
P4 Fe1 P3 86.467(16) . . ?
C1 Fe1 H 179.2(9) . . ?
C1 Fe1 P1 94.94(4) . . ?
C1 Fe1 P2 94.74(4) . . ?
C1 Fe1 P3 93.13(4) . . ?
C1 Fe1 P4 92.32(4) . . ?
C6 P1 Fe1 110.23(6) . . ?
C8 P1 Fe1 121.28(8) . . ?
C8 P1 C6 101.01(9) . . ?
C9 P1 Fe1 121.14(8) . . ?
C9 P1 C6 99.39(10) . . ?
C9 P1 C8 100.06(12) . . ?
C7 P2 Fe1 110.37(5) . . ?
C10 P2 Fe1 124.07(6) . . ?
C10 P2 C7 101.01(8) . . ?
C10 P2 C11 100.16(9) . . ?
C11 P2 Fe1 117.75(6) . . ?
C11 P2 C7 99.78(8) . . ?
C12 P3 Fe1 109.77(5) . . ?
C14 P3 Fe1 122.24(6) . . ?
C14 P3 C12 101.74(8) . . ?
C14 P3 C15 100.41(9) . . ?
C15 P3 Fe1 119.23(6) . . ?
C15 P3 C12 100.07(8) . . ?
C13 P4 Fe1 110.36(6) . . ?
C16 P4 Fe1 120.20(6) . . ?
C16 P4 C13 101.71(8) . . ?
C17 P4 Fe1 122.02(6) . . ?
C17 P4 C13 100.10(8) . . ?
C17 P4 C16 99.01(8) . . ?
C4 O1 C1 109.54(12) . . ?
O1 C1 Fe1 118.08(10) . . ?
C2 C1 Fe1 137.66(11) . . ?
C2 C1 O1 104.22(12) . . ?
C1 C2 H2 126.2(13) . . ?
C1 C2 C3 110.11(15) . . ?
C3 C2 H2 123.6(13) . . ?
C2 C3 H3 128.2(14) . . ?
C4 C3 C2 106.71(14) . . ?
C4 C3 H3 125.1(14) . . ?
O1 C4 C5 116.30(15) . . ?
C3 C4 O1 109.42(13) . . ?
C3 C4 C5 134.21(15) . . ?
C4 C5 H5A 109.6(14) . . ?
C4 C5 H5B 113.6(13) . . ?
C4 C5 H5C 113.5(14) . . ?
H5A C5 H5B 107.6(19) . . ?
H5A C5 H5C 107.1(19) . . ?
H5B C5 H5C 105.0(19) . . ?
P1 C6 H6A 109.0(13) . . ?
P1 C6 H6B 105.0(12) . . ?
H6A C6 H6B 105.7(17) . . ?
C7 C6 P1 109.26(11) . . ?
C7 C6 H6A 115.5(13) . . ?
C7 C6 H6B 111.9(12) . . ?
P2 C7 H7A 109.4(12) . . ?
P2 C7 H7B 106.9(11) . . ?
C6 C7 P2 107.27(11) . . ?
C6 C7 H7A 114.3(12) . . ?
C6 C7 H7B 112.8(11) . . ?
H7A C7 H7B 106.0(15) . . ?
P1 C8 H8A 109.9(16) . . ?
P1 C8 H8B 108.3(14) . . ?
P1 C8 H8C 108.7(13) . . ?
H8A C8 H8B 113(2) . . ?
H8A C8 H8C 108(2) . . ?
H8B C8 H8C 108.7(19) . . ?
P1 C9 H9A 112.0(15) . . ?
P1 C9 H9B 109.5(16) . . ?
P1 C9 H9C 109.5(15) . . ?
H9A C9 H9B 107(2) . . ?
H9A C9 H9C 109(2) . . ?
H9B C9 H9C 110(2) . . ?
P2 C10 H10A 108.8(13) . . ?
P2 C10 H10B 111.9(13) . . ?
P2 C10 H10C 108.7(13) . . ?
H10A C10 H10B 106.8(17) . . ?
H10A C10 H10C 111.1(18) . . ?
H10B C10 H10C 109.6(18) . . ?
P2 C11 H11A 110.1(12) . . ?
P2 C11 H11B 110.2(14) . . ?
P2 C11 H11C 109.6(14) . . ?
H11A C11 H11B 110.4(18) . . ?
H11A C11 H11C 107.6(18) . . ?
H11B C11 H11C 108.8(19) . . ?
P3 C12 H12A 110.1(11) . . ?
P3 C12 H12B 107.0(12) . . ?
H12A C12 H12B 108.0(15) . . ?
C13 C12 P3 107.53(10) . . ?
C13 C12 H12A 113.4(11) . . ?
C13 C12 H12B 110.7(12) . . ?
P4 C13 H13A 109.4(11) . . ?
P4 C13 H13B 106.2(10) . . ?
C12 C13 P4 109.10(11) . . ?
C12 C13 H13A 113.0(11) . . ?
C12 C13 H13B 111.7(11) . . ?
H13A C13 H13B 107.2(15) . . ?
P3 C14 H14A 110.1(13) . . ?
P3 C14 H14B 110.2(13) . . ?
P3 C14 H14C 110.9(14) . . ?
H14A C14 H14B 108.4(18) . . ?
H14A C14 H14C 108.4(18) . . ?
H14B C14 H14C 108.8(18) . . ?
P3 C15 H15A 111.5(14) . . ?
P3 C15 H15B 109.8(13) . . ?
P3 C15 H15C 111.6(14) . . ?
H15A C15 H15B 107.5(18) . . ?
H15A C15 H15C 106.0(19) . . ?
H15B C15 H15C 110.3(19) . . ?
P4 C16 H16A 109.4(12) . . ?
P4 C16 H16B 110.9(13) . . ?
P4 C16 H16C 108.5(12) . . ?
H16A C16 H16B 108.5(17) . . ?
H16A C16 H16C 110.0(16) . . ?
H16B C16 H16C 109.6(18) . . ?
P4 C17 H17A 109.6(11) . . ?
P4 C17 H17B 109.5(11) . . ?
P4 C17 H17C 110.8(11) . . ?
H17A C17 H17B 106.7(16) . . ?
H17A C17 H17C 110.7(15) . . ?
H17B C17 H17C 109.5(16) . . ?
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 H 1.50(2) . ?
Fe1 P1 2.1785(4) . ?
Fe1 P2 2.1700(4) . ?
Fe1 P3 2.1781(4) . ?
Fe1 P4 2.1768(4) . ?
Fe1 C1 1.9995(14) . ?
P1 C6 1.8566(17) . ?
P1 C8 1.839(2) . ?
P1 C9 1.826(2) . ?
P2 C7 1.8450(16) . ?
P2 C10 1.8300(17) . ?
P2 C11 1.8353(16) . ?
P3 C12 1.8501(16) . ?
P3 C14 1.8283(17) . ?
P3 C15 1.8301(18) . ?
P4 C13 1.8558(16) . ?
P4 C16 1.8365(16) . ?
P4 C17 1.8333(16) . ?
O1 C1 1.4285(17) . ?
O1 C4 1.3766(17) . ?
C1 C2 1.367(2) . ?
C2 H2 0.93(2) . ?
C2 C3 1.438(2) . ?
C3 H3 0.91(2) . ?
C3 C4 1.334(2) . ?
C4 C5 1.489(2) . ?
C5 H5A 0.93(2) . ?
C5 H5B 0.97(2) . ?
C5 H5C 0.96(2) . ?
C6 H6A 0.92(2) . ?
C6 H6B 0.97(2) . ?
C6 C7 1.514(2) . ?
C7 H7A 0.96(2) . ?
C7 H7B 0.997(18) . ?
C8 H8A 0.97(3) . ?
C8 H8B 0.92(2) . ?
C8 H8C 0.96(2) . ?
C9 H9A 0.94(3) . ?
C9 H9B 0.92(3) . ?
C9 H9C 0.97(3) . ?
C10 H10A 0.98(2) . ?
C10 H10B 0.97(2) . ?
C10 H10C 0.93(2) . ?
C11 H11A 0.95(2) . ?
C11 H11B 0.94(2) . ?
C11 H11C 0.95(2) . ?
C12 H12A 1.01(2) . ?
C12 H12B 0.953(19) . ?
C12 C13 1.525(2) . ?
C13 H13A 0.968(19) . ?
C13 H13B 0.973(17) . ?
C14 H14A 0.93(2) . ?
C14 H14B 0.94(2) . ?
C14 H14C 0.95(2) . ?
C15 H15A 0.94(2) . ?
C15 H15B 0.96(2) . ?
C15 H15C 0.93(2) . ?
C16 H16A 0.91(2) . ?
C16 H16B 0.95(2) . ?
C16 H16C 0.96(2) . ?
C17 H17A 0.99(2) . ?
C17 H17B 0.94(2) . ?
C17 H17C 0.958(19) . ?
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
Fe1 P1 C6 C7 31.36(14) . . . . ?
Fe1 P2 C7 C6 39.47(12) . . . . ?
Fe1 P3 C12 C13 39.49(12) . . . . ?
Fe1 P4 C13 C12 31.13(12) . . . . ?
Fe1 C1 C2 C3 177.55(14) . . . . ?
P1 C6 C7 P2 -42.96(14) . . . . ?
P3 C12 C13 P4 -43.03(13) . . . . ?
O1 C1 C2 C3 -0.06(19) . . . . ?
C1 O1 C4 C3 -0.38(18) . . . . ?
C1 O1 C4 C5 176.99(14) . . . . ?
C1 C2 C3 C4 -0.2(2) . . . . ?
C2 C3 C4 O1 0.3(2) . . . . ?
C2 C3 C4 C5 -176.38(19) . . . . ?
C4 O1 C1 Fe1 -177.91(10) . . . . ?
C4 O1 C1 C2 0.26(17) . . . . ?
C8 P1 C6 C7 -98.09(14) . . . . ?
C9 P1 C6 C7 159.64(14) . . . . ?
C10 P2 C7 C6 172.40(12) . . . . ?
C11 P2 C7 C6 -85.14(13) . . . . ?
C14 P3 C12 C13 170.31(12) . . . . ?
C15 P3 C12 C13 -86.72(12) . . . . ?
C16 P4 C13 C12 -97.54(12) . . . . ?
C17 P4 C13 C12 160.96(11) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9.8948 -9.3361 -11.2111 -0.8772 -0.4770 -0.0545
-9.8948 9.3361 11.2111 0.8772 0.4770 0.0545
-7.8991 -4.2646 -6.6293 -0.1350 0.1556 0.9785
-2.7420 -7.6892 15.6782 0.6359 -0.7440 0.2050
6.7291 1.7927 10.9762 0.3174 -0.3691 -0.8735
2.9163 7.7711 -15.5388 -0.6334 0.7401 -0.2259
-2.0586 4.0913 -16.7251 -0.6044 0.7075 0.3662
