#------------------------------------------------------------------------------
#$Date: 2022-08-12 01:06:00 +0300 (Fri, 12 Aug 2022) $
#$Revision: 277207 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/74/1567464.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_1567464
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         'C16 H38 Fe O P4'
_chemical_formula_sum            'C16 H38 Fe O P4'
_chemical_formula_weight         426.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-20
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-03-16 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.957(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.6983(3)
_cell_length_b                   17.3967(3)
_cell_length_c                   17.9529(4)
_cell_measurement_reflns_used    34876
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      31.1810
_cell_measurement_theta_min      3.6860
_cell_volume                     4341.61(16)
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_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 0.923
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  46.00   1.00    7.50    --   14.65 -23.00 135.00  108
  2  ω    -17.00  92.00   1.00    7.50    --   14.65  23.00 -59.00  109
  3  ω    -44.00  21.00   1.00    7.50    --  -12.93  77.00  30.00   65
  4  ω    -42.00  18.00   1.00    7.50    --  -12.93 -77.00  90.00   60
  5  ω    -42.00  18.00   1.00    7.50    --  -12.93 -77.00 -30.00   60
  6  ω    -42.00  46.00   1.00    7.50    --   14.65 -77.00  90.00   88
  7  ω    -56.00  41.00   1.00    7.50    --   14.65 -57.00-150.00   97
  8  ω    -12.00  85.00   1.00    7.50    --   14.65  57.00-150.00   97
  9  ω    -15.00  55.00   1.00    7.50    --   14.65 -99.00 -60.00   70
 10  ω    -44.00  13.00   1.00    7.50    --  -12.93  77.00 -30.00   57
 11  ω    -42.00  18.00   1.00    7.50    --  -12.93 -77.00  30.00   60
;
_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      -0.0485970000
_diffrn_orient_matrix_UB_12      0.0099319000
_diffrn_orient_matrix_UB_13      -0.0201886000
_diffrn_orient_matrix_UB_21      -0.0071084000
_diffrn_orient_matrix_UB_22      0.0076727000
_diffrn_orient_matrix_UB_23      0.0365225000
_diffrn_orient_matrix_UB_31      0.0138382000
_diffrn_orient_matrix_UB_32      0.0387885000
_diffrn_orient_matrix_UB_33      -0.0020470000
_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  0.0487
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            114056
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.324
_diffrn_reflns_theta_min         3.156
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.8
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent dark yellow'
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of pentane and THF  by slow cooling'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         13141
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0336
_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)+(0.0289P)²+1.7633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10498
_reflns_number_total             13141
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc03802a2.cif
_cod_data_source_block           se22002
_cod_database_code               1567464
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C14 H37 B1 Fe1 O2 P4'
_chemical_oxdiff_usercomment     '@ 120 K LAB302'
_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.
;
_shelx_estimated_absorpt_t_max   0.834
_shelx_estimated_absorpt_t_min   0.736
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Fe51-C51 \\sim Fe51-C51A
 with sigma of 0.02
 O51-C51 \\sim O51A-C51A
 with sigma of 0.02
 O51-C54 \\sim O51A-C54A
 with sigma of 0.02
 C51-C52 \\sim C51A-C52A
 with sigma of 0.02
 C51-C54 \\sim C51A-C54A
 with sigma of 0.04
 C52-C53 \\sim C52A-C53A
 with sigma of 0.02
 C51-C53 \\sim C51A-C53A
 with sigma of 0.04
 C53-C54 \\sim C53A-C54A
 with sigma of 0.02
 C52-C54 \\sim C52A-C54A
 with sigma of 0.04
 Fe51-O51 \\sim Fe51-O51A
 with sigma of 0.04
 Fe51-C52 \\sim Fe51-C52A
 with sigma of 0.04
 O51-C52 \\sim O51A-C52A
 with sigma of 0.04
 O51-C53 \\sim O51A-C53A
 with sigma of 0.04
3. Rigid bond restraints
 O51, C51, C52, C53, C54
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O51A, C51A, C52A, C53A, C54A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O51A \\sim C51A \\sim C52A \\sim C53A \\sim C54A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
O51 \\sim C51 \\sim C52 \\sim C53 \\sim C54: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 O51A, C51A, C52A, C53A, C54A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O51, C51, C52, C53, C54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O51A)=Sof(C51A)=Sof(C52A)=Sof(H52A)=Sof(C53A)=Sof(H53C)=Sof(H53D)=
 Sof(C54A)=Sof(H54C)=Sof(H54D)=1-FVAR(1)
 Sof(O51)=Sof(C51)=Sof(C52)=Sof(H52)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=
 Sof(H54A)=Sof(H54B)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C53A(H53C,H53D), C54(H54A,H54B), C54A(H54C,H54D)
7.b Aromatic/amide H refined with riding coordinates:
 C52(H52), C52A(H52A)
;
_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 LAB302
_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 1.429
_oxdiff_exptl_absorpt_empirical_full_min 0.812
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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 0.79050(2) 0.58968(2) 0.38271(2) 0.01450(5) Uani 1 1 d . . . . .
H H 0.8696(15) 0.5659(12) 0.4546(12) 0.044(6) Uiso 1 1 d . . . . .
P1 P 0.68983(3) 0.53778(2) 0.43422(2) 0.01894(8) Uani 1 1 d . . . . .
P2 P 0.80765(3) 0.47459(2) 0.34181(2) 0.02061(8) Uani 1 1 d . . . . .
P3 P 0.79740(3) 0.69825(2) 0.44442(3) 0.02289(9) Uani 1 1 d . . . . .
P4 P 0.89974(3) 0.63922(2) 0.33923(2) 0.02083(8) Uani 1 1 d . . . . .
O1 O 0.69809(9) 0.69521(6) 0.25265(8) 0.0348(3) Uani 1 1 d . . . . .
C1 C 0.68582(10) 0.62290(8) 0.28589(9) 0.0187(3) Uani 1 1 d . . . . .
C2 C 0.60270(12) 0.59323(10) 0.23954(11) 0.0317(4) Uani 1 1 d . . . . .
H2 H 0.5788(15) 0.5472(13) 0.2474(12) 0.044(6) Uiso 1 1 d . . . . .
C3 C 0.55167(13) 0.64242(11) 0.16993(12) 0.0345(4) Uani 1 1 d . . . . .
H3A H 0.5508(16) 0.6221(13) 0.1180(14) 0.049(6) Uiso 1 1 d . . . . .
H3B H 0.4878(19) 0.6543(14) 0.1679(14) 0.064(8) Uiso 1 1 d . . . . .
C4 C 0.61304(13) 0.71401(10) 0.18909(11) 0.0290(4) Uani 1 1 d . . . . .
H4A H 0.6319(14) 0.7341(11) 0.1469(11) 0.031(5) Uiso 1 1 d . . . . .
H4B H 0.5811(16) 0.7551(13) 0.2049(13) 0.049(6) Uiso 1 1 d . . . . .
C5 C 0.65428(12) 0.44124(9) 0.39150(10) 0.0263(3) Uani 1 1 d . . . . .
H5A H 0.6062(14) 0.4481(10) 0.3417(11) 0.028(5) Uiso 1 1 d . . . . .
H5B H 0.6254(15) 0.4133(11) 0.4238(12) 0.039(6) Uiso 1 1 d . . . . .
C6 C 0.74459(14) 0.40349(9) 0.38446(11) 0.0276(4) Uani 1 1 d . . . . .
H6A H 0.7894(13) 0.3885(10) 0.4390(11) 0.027(5) Uiso 1 1 d . . . . .
H6B H 0.7313(14) 0.3590(12) 0.3539(12) 0.038(5) Uiso 1 1 d . . . . .
C7 C 0.57358(13) 0.58062(12) 0.42757(12) 0.0324(4) Uani 1 1 d . . . . .
H7A H 0.5343(16) 0.5447(12) 0.4415(13) 0.045(6) Uiso 1 1 d . . . . .
H7B H 0.5437(15) 0.6004(11) 0.3756(13) 0.037(6) Uiso 1 1 d . . . . .
H7C H 0.5817(15) 0.6229(12) 0.4636(12) 0.040(6) Uiso 1 1 d . . . . .
C8 C 0.73158(15) 0.51172(12) 0.53884(10) 0.0312(4) Uani 1 1 d . . . . .
H8A H 0.6856(18) 0.4876(13) 0.5539(14) 0.052(7) Uiso 1 1 d . . . . .
H8B H 0.7877(17) 0.4800(13) 0.5487(13) 0.049(6) Uiso 1 1 d . . . . .
H8C H 0.7505(16) 0.5571(14) 0.5673(14) 0.050(6) Uiso 1 1 d . . . . .
C9 C 0.92731(14) 0.43033(10) 0.36924(14) 0.0337(4) Uani 1 1 d . . . . .
H9A H 0.9607(15) 0.4524(12) 0.3356(13) 0.042(6) Uiso 1 1 d . . . . .
H9B H 0.9180(16) 0.3783(14) 0.3595(13) 0.051(6) Uiso 1 1 d . . . . .
H9C H 0.9614(16) 0.4403(12) 0.4253(14) 0.044(6) Uiso 1 1 d . . . . .
C10 C 0.76185(19) 0.44656(12) 0.23780(11) 0.0385(5) Uani 1 1 d . . . . .
H10A H 0.6972(17) 0.4576(12) 0.2175(13) 0.041(6) Uiso 1 1 d . . . . .
H10B H 0.7890(16) 0.4771(13) 0.2062(13) 0.047(6) Uiso 1 1 d . . . . .
H10C H 0.7745(16) 0.3930(13) 0.2320(13) 0.047(6) Uiso 1 1 d . . . . .
C11 C 0.89372(14) 0.76045(10) 0.43202(13) 0.0355(4) Uani 1 1 d . . . . .
H11A H 0.8790(16) 0.8112(13) 0.4374(13) 0.048(6) Uiso 1 1 d . . . . .
H11B H 0.9501(15) 0.7472(11) 0.4731(12) 0.034(5) Uiso 1 1 d . . . . .
C12 C 0.90332(14) 0.74459(10) 0.35184(13) 0.0329(4) Uani 1 1 d . . . . .
H12A H 0.8518(15) 0.7638(12) 0.3123(12) 0.038(6) Uiso 1 1 d . . . . .
H12B H 0.9604(16) 0.7650(12) 0.3469(12) 0.042(6) Uiso 1 1 d . . . . .
C13 C 0.82919(16) 0.70130(13) 0.55181(12) 0.0376(4) Uani 1 1 d . . . . .
H13A H 0.8780(15) 0.6663(12) 0.5740(12) 0.037(6) Uiso 1 1 d . . . . .
H13B H 0.7770(17) 0.6862(12) 0.5680(13) 0.045(6) Uiso 1 1 d . . . . .
H13C H 0.8464(16) 0.7518(14) 0.5668(13) 0.051(6) Uiso 1 1 d . . . . .
C14 C 0.69515(15) 0.76467(11) 0.41609(15) 0.0376(5) Uani 1 1 d . . . . .
H14A H 0.7073(16) 0.8068(14) 0.4475(14) 0.052(7) Uiso 1 1 d . . . . .
H14B H 0.6818(17) 0.7769(13) 0.3637(15) 0.053(7) Uiso 1 1 d . . . . .
H14C H 0.6430(19) 0.7411(14) 0.4252(15) 0.065(8) Uiso 1 1 d . . . . .
C15 C 1.02676(12) 0.61740(12) 0.39017(13) 0.0344(4) Uani 1 1 d . . . . .
H15A H 1.0373(15) 0.5628(13) 0.3899(13) 0.046(6) Uiso 1 1 d . . . . .
H15B H 1.0425(15) 0.6338(11) 0.4426(13) 0.037(6) Uiso 1 1 d . . . . .
H15C H 1.0674(15) 0.6414(12) 0.3653(12) 0.040(6) Uiso 1 1 d . . . . .
C16 C 0.89447(15) 0.62904(13) 0.23652(12) 0.0353(4) Uani 1 1 d . . . . .
H16A H 0.9394(17) 0.6610(13) 0.2255(13) 0.049(6) Uiso 1 1 d . . . . .
H16B H 0.8345(17) 0.6443(12) 0.2057(13) 0.046(6) Uiso 1 1 d . . . . .
H16C H 0.9076(15) 0.5765(13) 0.2254(13) 0.046(6) Uiso 1 1 d . . . . .
Fe51 Fe 0.21391(2) 0.40984(2) 0.12128(2) 0.01373(5) Uani 1 1 d D . . . .
HA H 0.1448(15) 0.4447(12) 0.0515(12) 0.044(6) Uiso 1 1 d . . . . .
P51 P 0.17244(3) 0.30084(2) 0.06161(2) 0.02481(9) Uani 1 1 d . . . . .
P52 P 0.31573(3) 0.41915(2) 0.05683(2) 0.02273(9) Uani 1 1 d . . . . .
P53 P 0.09513(3) 0.40848(2) 0.16829(3) 0.02167(9) Uani 1 1 d . . . . .
P54 P 0.24449(3) 0.52403(2) 0.17245(2) 0.01977(8) Uani 1 1 d . . . . .
O51 O 0.2966(5) 0.3686(6) 0.2890(4) 0.0246(15) Uani 0.628(8) 1 d D U P A 1
O51A O 0.3885(9) 0.3306(6) 0.2151(6) 0.0201(17) Uani 0.372(8) 1 d D U P A 2
C51 C 0.3106(8) 0.3606(10) 0.2140(5) 0.0157(14) Uani 0.628(8) 1 d D U P A 1
C51A C 0.3003(14) 0.3618(15) 0.2194(9) 0.017(2) Uani 0.372(8) 1 d D U P A 2
C52 C 0.3883(8) 0.3146(5) 0.2258(5) 0.0249(14) Uani 0.628(8) 1 d D U P A 1
H52 H 0.412064 0.299854 0.184580 0.030 Uiso 0.628(8) 1 calc R U P A 1
C52A C 0.3025(12) 0.3570(15) 0.2957(10) 0.024(2) Uani 0.372(8) 1 d D U P A 2
H52A H 0.251628 0.373959 0.313444 0.029 Uiso 0.372(8) 1 calc R U P A 2
C53 C 0.4336(6) 0.2891(5) 0.3092(3) 0.0246(11) Uani 0.628(8) 1 d D U P A 1
H53A H 0.503770 0.298946 0.328427 0.029 Uiso 0.628(8) 1 calc R U P A 1
H53B H 0.421395 0.234033 0.316069 0.029 Uiso 0.628(8) 1 calc R U P A 1
C53A C 0.3933(10) 0.3223(8) 0.3482(8) 0.027(2) Uani 0.372(8) 1 d D U P A 2
H53C H 0.380496 0.280680 0.381043 0.033 Uiso 0.372(8) 1 calc R U P A 2
H53D H 0.435626 0.361362 0.382582 0.033 Uiso 0.372(8) 1 calc R U P A 2
C54 C 0.3807(6) 0.3405(5) 0.3492(5) 0.0273(12) Uani 0.628(8) 1 d D U P A 1
H54A H 0.361937 0.311177 0.389210 0.033 Uiso 0.628(8) 1 calc R U P A 1
H54B H 0.422170 0.383922 0.375682 0.033 Uiso 0.628(8) 1 calc R U P A 1
C54A C 0.4352(10) 0.2917(9) 0.2881(5) 0.0227(17) Uani 0.372(8) 1 d D U P A 2
H54C H 0.505397 0.301297 0.305246 0.027 Uiso 0.372(8) 1 calc R U P A 2
H54D H 0.424223 0.235578 0.281545 0.027 Uiso 0.372(8) 1 calc R U P A 2
C55 C 0.23039(18) 0.28754(13) -0.01444(13) 0.0436(5) Uani 1 1 d . . . . .
H55A H 0.1860(17) 0.3139(13) -0.0618(14) 0.050(7) Uiso 1 1 d . . . . .
H55B H 0.2327(18) 0.2346(15) -0.0287(14) 0.064(7) Uiso 1 1 d . . . . .
C56 C 0.32869(16) 0.32443(12) 0.01416(13) 0.0387(5) Uani 1 1 d . . . . .
H56A H 0.3742(16) 0.2926(12) 0.0577(13) 0.043(6) Uiso 1 1 d . . . . .
H56B H 0.3579(16) 0.3344(12) -0.0244(13) 0.045(6) Uiso 1 1 d . . . . .
C57 C 0.2041(2) 0.21041(11) 0.11715(15) 0.0439(5) Uani 1 1 d . . . . .
H57A H 0.1816(18) 0.1691(15) 0.0831(15) 0.062(7) Uiso 1 1 d . . . . .
H57B H 0.175(2) 0.2103(15) 0.1580(17) 0.072(9) Uiso 1 1 d . . . . .
H57C H 0.271(2) 0.2093(14) 0.1391(15) 0.064(8) Uiso 1 1 d . . . . .
C58 C 0.04751(17) 0.27828(15) 0.00420(15) 0.0481(6) Uani 1 1 d . . . . .
H58A H 0.0272(16) 0.3182(13) -0.0316(14) 0.046(6) Uiso 1 1 d . . . . .
H58B H 0.0470(17) 0.2315(14) -0.0262(14) 0.060(7) Uiso 1 1 d . . . . .
H58C H 0.006(2) 0.2720(15) 0.0385(16) 0.075(9) Uiso 1 1 d . . . . .
C59 C 0.28092(17) 0.47768(14) -0.03322(12) 0.0405(5) Uani 1 1 d . . . . .
H59A H 0.2851(17) 0.5301(14) -0.0152(14) 0.054(7) Uiso 1 1 d . . . . .
H59B H 0.3280(17) 0.4735(13) -0.0606(14) 0.053(7) Uiso 1 1 d . . . . .
H59C H 0.2180(18) 0.4585(13) -0.0702(14) 0.055(7) Uiso 1 1 d . . . . .
C60 C 0.44150(14) 0.44833(12) 0.10078(14) 0.0361(4) Uani 1 1 d . . . . .
H60A H 0.4759(16) 0.4369(12) 0.0663(13) 0.047(6) Uiso 1 1 d . . . . .
H60B H 0.4677(16) 0.4226(12) 0.1460(14) 0.043(6) Uiso 1 1 d . . . . .
H60C H 0.4420(14) 0.5040(12) 0.1124(12) 0.038(5) Uiso 1 1 d . . . . .
C61 C 0.11132(15) 0.48525(11) 0.24261(13) 0.0361(4) Uani 1 1 d . . . . .
H61A H 0.1573(18) 0.4640(14) 0.2908(15) 0.059(7) Uiso 1 1 d . . . . .
H61B H 0.0522(17) 0.4933(12) 0.2502(13) 0.048(6) Uiso 1 1 d . . . . .
C62 C 0.14934(14) 0.55551(10) 0.21222(13) 0.0350(4) Uani 1 1 d . . . . .
H62A H 0.1728(15) 0.5948(12) 0.2502(12) 0.039(6) Uiso 1 1 d . . . . .
H62B H 0.0962(17) 0.5778(13) 0.1672(14) 0.051(7) Uiso 1 1 d . . . . .
C63 C 0.06645(17) 0.32619(12) 0.22037(14) 0.0380(4) Uani 1 1 d . . . . .
H63A H 0.0389(16) 0.2853(13) 0.1831(13) 0.045(6) Uiso 1 1 d . . . . .
H63B H 0.0191(17) 0.3420(13) 0.2435(13) 0.051(6) Uiso 1 1 d . . . . .
H63C H 0.1244(18) 0.3071(13) 0.2591(14) 0.055(7) Uiso 1 1 d . . . . .
C64 C -0.02507(13) 0.43291(13) 0.10246(15) 0.0391(5) Uani 1 1 d . . . . .
H64A H -0.0413(15) 0.3964(12) 0.0633(13) 0.037(6) Uiso 1 1 d . . . . .
H64B H -0.0726(17) 0.4313(12) 0.1302(13) 0.048(6) Uiso 1 1 d . . . . .
H64C H -0.0237(15) 0.4810(13) 0.0806(12) 0.040(6) Uiso 1 1 d . . . . .
C65 C 0.35292(14) 0.53996(11) 0.25696(12) 0.0327(4) Uani 1 1 d . . . . .
H65A H 0.3481(16) 0.5088(13) 0.3004(14) 0.051(7) Uiso 1 1 d . . . . .
H65B H 0.3591(16) 0.5932(14) 0.2687(13) 0.052(7) Uiso 1 1 d . . . . .
H65C H 0.4073(18) 0.5269(13) 0.2434(14) 0.055(7) Uiso 1 1 d . . . . .
C66 C 0.24964(16) 0.60829(10) 0.11311(14) 0.0361(4) Uani 1 1 d . . . . .
H66A H 0.2516(15) 0.6530(13) 0.1425(12) 0.040(6) Uiso 1 1 d . . . . .
H66B H 0.3061(17) 0.6072(12) 0.0962(13) 0.044(6) Uiso 1 1 d . . . . .
H66C H 0.1942(17) 0.6093(12) 0.0658(14) 0.046(6) 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
-20 2 1 0.0653
14 18 -3 0.0982
17 -11 1 0.1086
2 -24 3 0.0954
-2 -24 -5 0.0954
0 23 8 0.0814
10 -9 -23 0.1099
-12 -13 19 0.1182
-11 8 23 0.0891
8 22 -7 0.1164
11 -6 15 0.1187
-8 -6 -18 0.1198
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 87.9(8) . . ?
P2 Fe1 H 83.9(8) . . ?
P2 Fe1 P1 86.040(16) . . ?
P2 Fe1 P3 168.445(19) . . ?
P2 Fe1 P4 93.640(17) . . ?
P3 Fe1 H 84.6(8) . . ?
P3 Fe1 P1 93.975(17) . . ?
P3 Fe1 P4 85.481(17) . . ?
P4 Fe1 H 87.8(8) . . ?
P4 Fe1 P1 175.710(18) . . ?
C1 Fe1 H 179.0(8) . . ?
C1 Fe1 P1 92.98(4) . . ?
C1 Fe1 P2 96.53(4) . . ?
C1 Fe1 P3 95.01(4) . . ?
C1 Fe1 P4 91.31(4) . . ?
C5 P1 Fe1 109.85(6) . . ?
C7 P1 Fe1 123.45(7) . . ?
C7 P1 C5 102.15(9) . . ?
C7 P1 C8 99.33(9) . . ?
C8 P1 Fe1 119.33(7) . . ?
C8 P1 C5 98.96(9) . . ?
C6 P2 Fe1 110.27(6) . . ?
C9 P2 Fe1 120.12(7) . . ?
C9 P2 C6 99.99(9) . . ?
C10 P2 Fe1 122.97(7) . . ?
C10 P2 C6 100.12(9) . . ?
C10 P2 C9 99.47(11) . . ?
C11 P3 Fe1 110.92(6) . . ?
C13 P3 Fe1 121.01(7) . . ?
C13 P3 C11 99.56(10) . . ?
C13 P3 C14 100.36(11) . . ?
C14 P3 Fe1 120.53(7) . . ?
C14 P3 C11 100.85(10) . . ?
C12 P4 Fe1 110.12(6) . . ?
C15 P4 Fe1 119.31(7) . . ?
C15 P4 C12 99.25(9) . . ?
C16 P4 Fe1 121.89(7) . . ?
C16 P4 C12 102.12(10) . . ?
C16 P4 C15 100.70(10) . . ?
C1 O1 C4 109.78(12) . . ?
O1 C1 Fe1 116.90(10) . . ?
C2 C1 Fe1 136.01(12) . . ?
C2 C1 O1 107.07(13) . . ?
C1 C2 H2 124.6(14) . . ?
C1 C2 C3 113.99(15) . . ?
C3 C2 H2 121.4(14) . . ?
C2 C3 H3A 115.4(13) . . ?
C2 C3 H3B 112.1(15) . . ?
C2 C3 C4 100.41(14) . . ?
H3A C3 H3B 109.3(19) . . ?
C4 C3 H3A 109.4(13) . . ?
C4 C3 H3B 109.8(15) . . ?
O1 C4 C3 107.20(13) . . ?
O1 C4 H4A 108.2(12) . . ?
O1 C4 H4B 108.8(13) . . ?
C3 C4 H4A 115.3(11) . . ?
C3 C4 H4B 111.9(14) . . ?
H4A C4 H4B 105.2(17) . . ?
P1 C5 H5A 107.5(11) . . ?
P1 C5 H5B 109.4(12) . . ?
H5A C5 H5B 107.1(16) . . ?
C6 C5 P1 106.83(11) . . ?
C6 C5 H5A 112.2(11) . . ?
C6 C5 H5B 113.7(12) . . ?
P2 C6 H6A 108.3(10) . . ?
P2 C6 H6B 110.4(13) . . ?
C5 C6 P2 108.23(11) . . ?
C5 C6 H6A 109.8(11) . . ?
C5 C6 H6B 112.7(13) . . ?
H6A C6 H6B 107.4(16) . . ?
P1 C7 H7A 110.7(13) . . ?
P1 C7 H7B 109.5(12) . . ?
P1 C7 H7C 110.9(12) . . ?
H7A C7 H7B 111.9(18) . . ?
H7A C7 H7C 106.4(18) . . ?
H7B C7 H7C 107.4(17) . . ?
P1 C8 H8A 112.7(15) . . ?
P1 C8 H8B 108.2(14) . . ?
P1 C8 H8C 107.0(14) . . ?
H8A C8 H8B 111(2) . . ?
H8A C8 H8C 110(2) . . ?
H8B C8 H8C 107.5(19) . . ?
P2 C9 H9A 107.5(12) . . ?
P2 C9 H9B 106.9(14) . . ?
P2 C9 H9C 109.0(13) . . ?
H9A C9 H9B 110.0(18) . . ?
H9A C9 H9C 112.0(18) . . ?
H9B C9 H9C 111.2(18) . . ?
P2 C10 H10A 109.8(14) . . ?
P2 C10 H10B 111.8(13) . . ?
P2 C10 H10C 110.3(13) . . ?
H10A C10 H10B 103.0(18) . . ?
H10A C10 H10C 111.7(19) . . ?
H10B C10 H10C 110.0(19) . . ?
P3 C11 H11A 109.4(14) . . ?
P3 C11 H11B 106.0(12) . . ?
H11A C11 H11B 109.2(18) . . ?
C12 C11 P3 108.56(12) . . ?
C12 C11 H11A 111.8(14) . . ?
C12 C11 H11B 111.6(12) . . ?
P4 C12 H12A 106.5(13) . . ?
P4 C12 H12B 110.7(13) . . ?
C11 C12 P4 106.82(13) . . ?
C11 C12 H12A 111.1(13) . . ?
C11 C12 H12B 112.4(13) . . ?
H12A C12 H12B 109.1(18) . . ?
P3 C13 H13A 109.3(13) . . ?
P3 C13 H13B 111.3(14) . . ?
P3 C13 H13C 106.6(14) . . ?
H13A C13 H13B 106.2(18) . . ?
H13A C13 H13C 113.4(19) . . ?
H13B C13 H13C 110.2(19) . . ?
P3 C14 H14A 111.0(15) . . ?
P3 C14 H14B 108.2(15) . . ?
P3 C14 H14C 108.8(16) . . ?
H14A C14 H14B 112(2) . . ?
H14A C14 H14C 105(2) . . ?
H14B C14 H14C 112(2) . . ?
P4 C15 H15A 110.0(13) . . ?
P4 C15 H15B 108.5(13) . . ?
P4 C15 H15C 111.6(13) . . ?
H15A C15 H15B 108.5(18) . . ?
H15A C15 H15C 107.7(18) . . ?
H15B C15 H15C 110.5(17) . . ?
P4 C16 H16A 110.8(14) . . ?
P4 C16 H16B 107.3(14) . . ?
P4 C16 H16C 110.7(13) . . ?
H16A C16 H16B 108.0(19) . . ?
H16A C16 H16C 108.5(19) . . ?
H16B C16 H16C 111.5(18) . . ?
P51 Fe51 HA 86.2(8) . . ?
P51 Fe51 P52 86.206(18) . . ?
P51 Fe51 P53 92.872(18) . . ?
P51 Fe51 P54 174.642(18) . . ?
P52 Fe51 HA 85.4(8) . . ?
P53 Fe51 HA 85.1(8) . . ?
P53 Fe51 P52 170.539(18) . . ?
P53 Fe51 P54 85.850(16) . . ?
P54 Fe51 HA 88.5(8) . . ?
P54 Fe51 P52 94.199(17) . . ?
C51 Fe51 HA 178.0(9) . . ?
C51 Fe51 P51 92.7(5) . . ?
C51 Fe51 P52 92.8(3) . . ?
C51 Fe51 P53 96.6(3) . . ?
C51 Fe51 P54 92.7(5) . . ?
C51A Fe51 HA 175.9(10) . . ?
C51A Fe51 P51 93.8(8) . . ?
C51A Fe51 P52 98.7(6) . . ?
C51A Fe51 P53 90.8(6) . . ?
C51A Fe51 P54 91.4(8) . . ?
C55 P51 Fe51 110.65(7) . . ?
C57 P51 Fe51 119.98(8) . . ?
C57 P51 C55 101.42(11) . . ?
C58 P51 Fe51 122.36(8) . . ?
C58 P51 C55 100.15(12) . . ?
C58 P51 C57 98.76(12) . . ?
C56 P52 Fe51 109.55(7) . . ?
C59 P52 Fe51 117.80(8) . . ?
C59 P52 C56 99.54(10) . . ?
C60 P52 Fe51 124.37(7) . . ?
C60 P52 C56 101.53(10) . . ?
C60 P52 C59 100.33(11) . . ?
C61 P53 Fe51 109.97(6) . . ?
C63 P53 Fe51 123.64(7) . . ?
C63 P53 C61 101.14(10) . . ?
C64 P53 Fe51 118.44(8) . . ?
C64 P53 C61 99.76(10) . . ?
C64 P53 C63 100.21(11) . . ?
C62 P54 Fe51 110.83(6) . . ?
C65 P54 Fe51 119.59(6) . . ?
C65 P54 C62 101.50(10) . . ?
C66 P54 Fe51 121.91(7) . . ?
C66 P54 C62 99.64(10) . . ?
C66 P54 C65 99.90(10) . . ?
C51 O51 C54 108.9(6) . . ?
C51A O51A C54A 107.6(8) . . ?
O51 C51 Fe51 117.5(6) . . ?
C52 C51 Fe51 136.0(8) . . ?
C52 C51 O51 106.4(5) . . ?
O51A C51A Fe51 116.1(10) . . ?
C52A C51A Fe51 135.7(13) . . ?
C52A C51A O51A 107.8(9) . . ?
C51 C52 H52 122.9 . . ?
C51 C52 C53 114.2(7) . . ?
C53 C52 H52 122.9 . . ?
C51A C52A H52A 123.7 . . ?
C51A C52A C53A 112.7(12) . . ?
C53A C52A H52A 123.7 . . ?
C52 C53 H53A 111.8 . . ?
C52 C53 H53B 111.8 . . ?
C52 C53 C54 99.8(6) . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53A 111.8 . . ?
C54 C53 H53B 111.8 . . ?
C52A C53A H53C 111.7 . . ?
C52A C53A H53D 111.7 . . ?
C52A C53A C54A 100.5(11) . . ?
H53C C53A H53D 109.5 . . ?
C54A C53A H53C 111.7 . . ?
C54A C53A H53D 111.7 . . ?
O51 C54 C53 107.0(6) . . ?
O51 C54 H54A 110.3 . . ?
O51 C54 H54B 110.3 . . ?
C53 C54 H54A 110.3 . . ?
C53 C54 H54B 110.3 . . ?
H54A C54 H54B 108.6 . . ?
O51A C54A C53A 107.6(10) . . ?
O51A C54A H54C 110.2 . . ?
O51A C54A H54D 110.2 . . ?
C53A C54A H54C 110.2 . . ?
C53A C54A H54D 110.2 . . ?
H54C C54A H54D 108.5 . . ?
P51 C55 H55A 104.0(13) . . ?
P51 C55 H55B 112.5(15) . . ?
H55A C55 H55B 106.5(19) . . ?
C56 C55 P51 108.43(13) . . ?
C56 C55 H55A 112.4(13) . . ?
C56 C55 H55B 112.7(15) . . ?
P52 C56 H56A 107.3(12) . . ?
P52 C56 H56B 105.8(13) . . ?
C55 C56 P52 107.64(14) . . ?
C55 C56 H56A 110.5(12) . . ?
C55 C56 H56B 116.3(13) . . ?
H56A C56 H56B 108.9(18) . . ?
P51 C57 H57A 109.3(15) . . ?
P51 C57 H57B 108.7(16) . . ?
P51 C57 H57C 106.9(16) . . ?
H57A C57 H57B 110(2) . . ?
H57A C57 H57C 111(2) . . ?
H57B C57 H57C 110(2) . . ?
P51 C58 H58A 105.5(14) . . ?
P51 C58 H58B 108.5(14) . . ?
P51 C58 H58C 111.8(16) . . ?
H58A C58 H58B 107.1(19) . . ?
H58A C58 H58C 113(2) . . ?
H58B C58 H58C 111(2) . . ?
P52 C59 H59A 105.0(14) . . ?
P52 C59 H59B 111.2(14) . . ?
P52 C59 H59C 109.4(13) . . ?
H59A C59 H59B 105.2(19) . . ?
H59A C59 H59C 118.7(19) . . ?
H59B C59 H59C 107.2(19) . . ?
P52 C60 H60A 109.9(14) . . ?
P52 C60 H60B 109.2(14) . . ?
P52 C60 H60C 107.4(12) . . ?
H60A C60 H60B 109.0(19) . . ?
H60A C60 H60C 112.1(18) . . ?
H60B C60 H60C 109.0(18) . . ?
P53 C61 H61A 104.8(14) . . ?
P53 C61 H61B 107.8(13) . . ?
H61A C61 H61B 109.6(19) . . ?
C62 C61 P53 107.38(13) . . ?
C62 C61 H61A 113.0(14) . . ?
C62 C61 H61B 113.7(13) . . ?
P54 C62 H62A 110.3(13) . . ?
P54 C62 H62B 106.9(13) . . ?
C61 C62 P54 108.28(12) . . ?
C61 C62 H62A 114.4(12) . . ?
C61 C62 H62B 108.7(13) . . ?
H62A C62 H62B 107.9(17) . . ?
P53 C63 H63A 109.5(13) . . ?
P53 C63 H63B 108.4(13) . . ?
P53 C63 H63C 110.0(14) . . ?
H63A C63 H63B 108.0(18) . . ?
H63A C63 H63C 108.5(19) . . ?
H63B C63 H63C 112.4(19) . . ?
P53 C64 H64A 106.8(13) . . ?
P53 C64 H64B 111.3(13) . . ?
P53 C64 H64C 109.5(13) . . ?
H64A C64 H64B 108.6(18) . . ?
H64A C64 H64C 109.6(18) . . ?
H64B C64 H64C 110.9(18) . . ?
P54 C65 H65A 108.1(13) . . ?
P54 C65 H65B 109.1(14) . . ?
P54 C65 H65C 109.5(15) . . ?
H65A C65 H65B 113.1(19) . . ?
H65A C65 H65C 111.4(19) . . ?
H65B C65 H65C 105.5(19) . . ?
P54 C66 H66A 109.7(13) . . ?
P54 C66 H66B 111.5(13) . . ?
P54 C66 H66C 110.1(13) . . ?
H66A C66 H66B 108.7(18) . . ?
H66A C66 H66C 110.0(18) . . ?
H66B C66 H66C 106.8(18) . . ?
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 1.49(2) . ?
Fe1 P1 2.1793(4) . ?
Fe1 P2 2.1753(4) . ?
Fe1 P3 2.1753(4) . ?
Fe1 P4 2.1781(4) . ?
Fe1 C1 1.9962(15) . ?
P1 C5 1.8497(17) . ?
P1 C7 1.8321(18) . ?
P1 C8 1.8333(18) . ?
P2 C6 1.8537(17) . ?
P2 C9 1.8348(19) . ?
P2 C10 1.8333(19) . ?
P3 C11 1.8520(19) . ?
P3 C13 1.831(2) . ?
P3 C14 1.8320(18) . ?
P4 C12 1.8457(18) . ?
P4 C15 1.8321(18) . ?
P4 C16 1.829(2) . ?
O1 C1 1.4286(18) . ?
O1 C4 1.430(2) . ?
C1 C2 1.338(2) . ?
C2 H2 0.90(2) . ?
C2 C3 1.499(2) . ?
C3 H3A 0.99(2) . ?
C3 H3B 0.95(3) . ?
C3 C4 1.510(3) . ?
C4 H4A 0.95(2) . ?
C4 H4B 0.95(2) . ?
C5 H5A 0.950(19) . ?
C5 H5B 0.96(2) . ?
C5 C6 1.523(3) . ?
C6 H6A 1.021(19) . ?
C6 H6B 0.93(2) . ?
C7 H7A 0.94(2) . ?
C7 H7B 0.96(2) . ?
C7 H7C 0.96(2) . ?
C8 H8A 0.91(2) . ?
C8 H8B 0.96(2) . ?
C8 H8C 0.93(2) . ?
C9 H9A 0.97(2) . ?
C9 H9B 0.92(2) . ?
C9 H9C 0.98(2) . ?
C10 H10A 0.92(2) . ?
C10 H10B 0.95(2) . ?
C10 H10C 0.96(2) . ?
C11 H11A 0.92(2) . ?
C11 H11B 0.94(2) . ?
C11 C12 1.517(3) . ?
C12 H12A 0.92(2) . ?
C12 H12B 0.94(2) . ?
C13 H13A 0.93(2) . ?
C13 H13B 0.94(2) . ?
C13 H13C 0.93(2) . ?
C14 H14A 0.91(2) . ?
C14 H14B 0.92(2) . ?
C14 H14C 0.93(3) . ?
C15 H15A 0.96(2) . ?
C15 H15B 0.94(2) . ?
C15 H15C 0.95(2) . ?
C16 H16A 0.93(2) . ?
C16 H16B 0.91(2) . ?
C16 H16C 0.97(2) . ?
Fe51 HA 1.46(2) . ?
Fe51 P51 2.1658(4) . ?
Fe51 P52 2.1749(5) . ?
Fe51 P53 2.1722(4) . ?
Fe51 P54 2.1734(4) . ?
Fe51 C51 1.997(6) . ?
Fe51 C51A 1.990(9) . ?
P51 C55 1.844(2) . ?
P51 C57 1.840(2) . ?
P51 C58 1.833(2) . ?
P52 C56 1.8529(19) . ?
P52 C59 1.8370(19) . ?
P52 C60 1.830(2) . ?
P53 C61 1.8477(19) . ?
P53 C63 1.8323(19) . ?
P53 C64 1.8282(19) . ?
P54 C62 1.8478(18) . ?
P54 C65 1.8298(18) . ?
P54 C66 1.8281(19) . ?
O51 C51 1.433(10) . ?
O51 C54 1.438(7) . ?
O51A C51A 1.431(17) . ?
O51A C54A 1.437(9) . ?
C51 C52 1.354(11) . ?
C51A C52A 1.362(18) . ?
C52 H52 0.9500 . ?
C52 C53 1.496(8) . ?
C52A H52A 0.9500 . ?
C52A C53A 1.489(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.511(6) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C54A 1.504(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C55 H55A 1.00(2) . ?
C55 H55B 0.96(3) . ?
C55 C56 1.510(3) . ?
C56 H56A 1.01(2) . ?
C56 H56B 0.94(2) . ?
C57 H57A 0.93(3) . ?
C57 H57B 0.96(3) . ?
C57 H57C 0.94(3) . ?
C58 H58A 0.93(2) . ?
C58 H58B 0.98(3) . ?
C58 H58C 1.00(3) . ?
C59 H59A 0.96(2) . ?
C59 H59B 0.97(2) . ?
C59 H59C 1.00(2) . ?
C60 H60A 0.94(2) . ?
C60 H60B 0.90(2) . ?
C60 H60C 0.99(2) . ?
C61 H61A 0.98(2) . ?
C61 H61B 0.93(2) . ?
C61 C62 1.517(3) . ?
C62 H62A 0.95(2) . ?
C62 H62B 1.00(2) . ?
C63 H63A 0.97(2) . ?
C63 H63B 0.96(2) . ?
C63 H63C 0.97(2) . ?
C64 H64A 0.92(2) . ?
C64 H64B 0.98(2) . ?
C64 H64C 0.93(2) . ?
C65 H65A 0.97(2) . ?
C65 H65B 0.95(2) . ?
C65 H65C 0.94(3) . ?
C66 H66A 0.94(2) . ?
C66 H66B 0.97(2) . ?
C66 H66C 0.97(2) . ?
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 C5 C6 40.43(12) . . . . ?
Fe1 P2 C6 C5 34.63(13) . . . . ?
Fe1 P3 C11 C12 31.90(15) . . . . ?
Fe1 P4 C12 C11 41.39(14) . . . . ?
Fe1 C1 C2 C3 -177.45(14) . . . . ?
P1 C5 C6 P2 -45.52(14) . . . . ?
P3 C11 C12 P4 -44.24(16) . . . . ?
O1 C1 C2 C3 0.8(2) . . . . ?
C1 O1 C4 C3 -12.4(2) . . . . ?
C1 C2 C3 C4 -7.8(2) . . . . ?
C2 C3 C4 O1 11.7(2) . . . . ?
C4 O1 C1 Fe1 -174.01(11) . . . . ?
C4 O1 C1 C2 7.38(19) . . . . ?
C7 P1 C5 C6 173.05(12) . . . . ?
C8 P1 C5 C6 -85.31(13) . . . . ?
C9 P2 C6 C5 162.09(13) . . . . ?
C10 P2 C6 C5 -96.31(14) . . . . ?
C13 P3 C11 C12 160.49(14) . . . . ?
C14 P3 C11 C12 -96.92(15) . . . . ?
C15 P4 C12 C11 -84.61(14) . . . . ?
C16 P4 C12 C11 172.24(13) . . . . ?
Fe51 P51 C55 C56 33.99(17) . . . . ?
Fe51 P52 C56 C55 38.81(16) . . . . ?
Fe51 P53 C61 C62 40.02(16) . . . . ?
Fe51 P54 C62 C61 32.84(16) . . . . ?
Fe51 C51 C52 C53 -176.2(13) . . . . ?
Fe51 C51A C52A C53A -172(2) . . . . ?
P51 C55 C56 P52 -44.24(18) . . . . ?
P53 C61 C62 P54 -44.09(17) . . . . ?
O51 C51 C52 C53 -0.9(16) . . . . ?
O51A C51A C52A C53A 0(3) . . . . ?
C51 O51 C54 C53 -19.8(13) . . . . ?
C51 C52 C53 C54 -10.4(13) . . . . ?
C51A O51A C54A C53A -19.8(19) . . . . ?
C51A C52A C53A C54A -12(3) . . . . ?
C52 C53 C54 O51 17.6(10) . . . . ?
C52A C53A C54A O51A 18.7(18) . . . . ?
C54 O51 C51 Fe51 -170.8(9) . . . . ?
C54 O51 C51 C52 13.0(15) . . . . ?
C54A O51A C51A Fe51 -173.8(14) . . . . ?
C54A O51A C51A C52A 12(3) . . . . ?
C57 P51 C55 C56 -94.39(17) . . . . ?
C58 P51 C55 C56 164.43(16) . . . . ?
C59 P52 C56 C55 -85.35(16) . . . . ?
C60 P52 C56 C55 171.95(15) . . . . ?
C63 P53 C61 C62 172.26(15) . . . . ?
C64 P53 C61 C62 -85.19(16) . . . . ?
C65 P54 C62 C61 -95.23(16) . . . . ?
C66 P54 C62 C61 162.51(15) . . . . ?
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
-19.7337 1.6482 0.7072 0.9611 0.1788 -0.2106
14.2209 17.6703 -3.2056 -0.4509 -0.0826 0.8888
17.3292 -10.9499 0.7374 -0.9658 -0.1803 -0.1864
2.2345 -24.0008 3.3244 -0.4141 -0.0786 -0.9068
-2.1068 -23.7753 -4.5225 -0.0424 -0.3326 -0.9421
0.1658 23.0975 7.9841 0.0602 0.4676 0.8819
10.2218 -9.2267 -22.8286 -0.1275 -0.9772 -0.1697
-12.4581 -13.3021 19.0014 0.0897 0.6805 -0.7273
-10.7621 7.6773 23.3032 0.1288 0.9865 0.1012
8.0648 22.1807 -7.4240 -0.0217 -0.1583 0.9872
11.0587 -5.7461 15.0585 -0.8985 0.4273 -0.1007
-7.8450 -5.8141 -18.2988 0.6929 -0.6572 -0.2966
