#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:03:12 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268868 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/98/7059879.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_7059879
loop_
_publ_author_name
'Harrison, Daniel P.'
'Kumar, Varshini J.'
'Noppers, Johanna N.'
'Gluyas, Josef B. G.'
'Sobolev, Alexandre N.'
'Moggach, Stephen A.'
'Low, Paul J.'
_publ_section_title
;
 Iron vs. ruthenium: syntheses, structures and IR spectroelectrochemical
 characterisation of half-sandwich Group 8 acetylide complexes
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14932
_journal_page_last               14943
_journal_paper_doi               10.1039/D0NJ03093G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C40 H36 Fe O P2'
_chemical_formula_sum            'C40 H36 Fe O P2'
_chemical_formula_weight         650.48
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-15 deposited with the CCDC.	2020-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.4107(1)
_cell_length_b                   17.3043(3)
_cell_length_c                   39.0246(6)
_cell_measurement_reflns_used    5169
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.685
_cell_measurement_theta_min      2.253
_cell_volume                     6354.98(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'X-Seed v. 4.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2015/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0551489
_diffrn_orient_matrix_UB_12      -0.0154759
_diffrn_orient_matrix_UB_13      -0.0365234
_diffrn_orient_matrix_UB_21      0.0017936
_diffrn_orient_matrix_UB_22      -0.0874236
_diffrn_orient_matrix_UB_23      0.0074437
_diffrn_orient_matrix_UB_31      -0.1541272
_diffrn_orient_matrix_UB_32      -0.0065883
_diffrn_orient_matrix_UB_33      -0.0130011
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1029
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            29925
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.330
_diffrn_reflns_theta_max         67.330
_diffrn_reflns_theta_min         2.264
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.996
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.70486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       needle
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0551
_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)+(0.0600P)²+6.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1276
_refine_ls_wR_factor_ref         0.1436
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4162
_reflns_number_total             5666
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03093g2.cif
_cod_data_source_block           dph19
_cod_depositor_comments
'Adding full bibliography for 7059874--7059882.cif.'
_cod_database_code               7059879
_shelx_shelxl_version_number     2018/3
_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_min   0.380
_shelx_estimated_absorpt_t_max   0.852
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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_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 0.39517(6) 0.15367(3) 0.40328(2) 0.02396(17) Uani 1 1 d . . . . .
O1 O 1.0674(3) 0.40531(17) 0.29674(8) 0.0364(7) Uani 1 1 d . . . . .
C10 C 0.5482(4) 0.2070(2) 0.38210(10) 0.0279(8) Uani 1 1 d . . . . .
C11 C 0.2139(4) 0.2553(2) 0.34633(10) 0.0300(8) Uani 1 1 d . . . . .
H11A H 0.224734 0.270103 0.321964 0.036 Uiso 1 1 calc R U . . .
H11B H 0.111201 0.254641 0.351866 0.036 Uiso 1 1 calc R U . . .
C12 C 0.2894(4) 0.3132(2) 0.36890(10) 0.0303(9) Uani 1 1 d . . . . .
H12A H 0.231835 0.360799 0.370984 0.036 Uiso 1 1 calc R U . . .
H12B H 0.382359 0.326999 0.358713 0.036 Uiso 1 1 calc R U . . .
C20 C 0.6403(4) 0.2438(2) 0.36743(10) 0.0292(8) Uani 1 1 d . . . . .
C21 C 0.7467(4) 0.2863(2) 0.34849(11) 0.0292(8) Uani 1 1 d . . . . .
C22 C 0.8289(4) 0.3432(2) 0.36422(11) 0.0289(8) Uani 1 1 d . . . . .
H22 H 0.814445 0.354884 0.387756 0.035 Uiso 1 1 calc R U . . .
C23 C 0.9316(4) 0.3830(2) 0.34582(11) 0.0304(9) Uani 1 1 d . . . . .
H23 H 0.986131 0.421868 0.356896 0.036 Uiso 1 1 calc R U . . .
C24 C 0.9560(4) 0.3669(2) 0.31158(11) 0.0307(9) Uani 1 1 d . . . . .
C25 C 0.8730(4) 0.3119(2) 0.29501(11) 0.0322(9) Uani 1 1 d . . . . .
H25 H 0.886768 0.300994 0.271380 0.039 Uiso 1 1 calc R U . . .
C26 C 0.7686(4) 0.2729(2) 0.31388(11) 0.0320(9) Uani 1 1 d . . . . .
H26 H 0.710827 0.235819 0.302552 0.038 Uiso 1 1 calc R U . . .
C27 C 1.0915(5) 0.3934(3) 0.26144(13) 0.0477(12) Uani 1 1 d . . . . .
H27A H 1.170953 0.425799 0.253873 0.072 Uiso 1 1 calc R U . . .
H27B H 1.005830 0.407225 0.248553 0.072 Uiso 1 1 calc R U . . .
H27C H 1.114476 0.338928 0.257392 0.072 Uiso 1 1 calc R U . . .
C51 C 0.5249(4) 0.0628(2) 0.41901(11) 0.0357(10) Uani 1 1 d . . . . .
H51 H 0.614814 0.050282 0.409431 0.043 Uiso 1 1 calc R U . . .
C52 C 0.3929(5) 0.0337(2) 0.40800(11) 0.0344(9) Uani 1 1 d . . . . .
H52 H 0.378686 -0.001393 0.389605 0.041 Uiso 1 1 calc R U . . .
C53 C 0.2844(4) 0.0657(2) 0.42897(11) 0.0306(9) Uani 1 1 d . . . . .
H53 H 0.185413 0.055610 0.427321 0.037 Uiso 1 1 calc R U . . .
C54 C 0.3518(4) 0.1156(2) 0.45285(10) 0.0310(9) Uani 1 1 d . . . . .
H54 H 0.304822 0.145029 0.469990 0.037 Uiso 1 1 calc R U . . .
C55 C 0.5008(4) 0.1142(2) 0.44699(11) 0.0347(9) Uani 1 1 d . . . . .
H55 H 0.570951 0.142231 0.459332 0.042 Uiso 1 1 calc R U . . .
P1 P 0.29132(10) 0.15780(5) 0.35352(2) 0.0251(2) Uani 1 1 d . . . . .
C111 C 0.3979(4) 0.1384(2) 0.31476(10) 0.0250(8) Uani 1 1 d . . . . .
C112 C 0.5208(4) 0.0938(2) 0.31738(10) 0.0284(8) Uani 1 1 d . . . . .
H112 H 0.554802 0.079238 0.339372 0.034 Uiso 1 1 calc R U . . .
C113 C 0.5935(4) 0.0704(2) 0.28857(11) 0.0323(9) Uani 1 1 d . . . . .
H113 H 0.677558 0.040417 0.290773 0.039 Uiso 1 1 calc R U . . .
C114 C 0.5441(4) 0.0907(2) 0.25637(10) 0.0328(9) Uani 1 1 d . . . . .
H114 H 0.593363 0.073983 0.236454 0.039 Uiso 1 1 calc R U . . .
C115 C 0.4225(4) 0.1355(2) 0.25324(11) 0.0323(9) Uani 1 1 d . . . . .
H115 H 0.389101 0.150336 0.231229 0.039 Uiso 1 1 calc R U . . .
C116 C 0.3505(4) 0.1584(2) 0.28221(11) 0.0311(9) Uani 1 1 d . . . . .
H116 H 0.266663 0.188515 0.279921 0.037 Uiso 1 1 calc R U . . .
C121 C 0.1431(4) 0.0915(2) 0.34456(10) 0.0299(8) Uani 1 1 d . . . . .
C122 C 0.1716(4) 0.0186(2) 0.33058(10) 0.0295(8) Uani 1 1 d . . . . .
H122 H 0.267051 0.004758 0.325540 0.035 Uiso 1 1 calc R U . . .
C123 C 0.0643(5) -0.0334(3) 0.32398(11) 0.0371(10) Uani 1 1 d . . . . .
H123 H 0.086111 -0.082041 0.314036 0.045 Uiso 1 1 calc R U . . .
C124 C -0.0758(5) -0.0151(3) 0.33178(12) 0.0424(11) Uani 1 1 d . . . . .
H124 H -0.149817 -0.051140 0.327440 0.051 Uiso 1 1 calc R U . . .
C125 C -0.1060(4) 0.0559(3) 0.34588(12) 0.0432(11) Uani 1 1 d . . . . .
H125 H -0.201573 0.068749 0.351249 0.052 Uiso 1 1 calc R U . . .
C126 C 0.0009(4) 0.1090(3) 0.35238(11) 0.0357(9) Uani 1 1 d . . . . .
H126 H -0.022107 0.157708 0.362183 0.043 Uiso 1 1 calc R U . . .
P2 P 0.31584(10) 0.26942(5) 0.41143(3) 0.0259(2) Uani 1 1 d . . . . .
C211 C 0.1401(4) 0.2824(2) 0.43100(10) 0.0291(8) Uani 1 1 d . . . . .
C212 C 0.0415(4) 0.2223(2) 0.42799(10) 0.0308(9) Uani 1 1 d . . . . .
H212 H 0.070286 0.174522 0.418227 0.037 Uiso 1 1 calc R U . . .
C213 C -0.0982(4) 0.2314(2) 0.43909(11) 0.0327(9) Uani 1 1 d . . . . .
H213 H -0.164192 0.190277 0.436626 0.039 Uiso 1 1 calc R U . . .
C214 C -0.1408(4) 0.3005(3) 0.45370(11) 0.0354(10) Uani 1 1 d . . . . .
H214 H -0.236190 0.307043 0.461082 0.042 Uiso 1 1 calc R U . . .
C215 C -0.0433(5) 0.3602(2) 0.45755(11) 0.0349(9) Uani 1 1 d . . . . .
H215 H -0.071606 0.407258 0.468081 0.042 Uiso 1 1 calc R U . . .
C216 C 0.0948(4) 0.3514(2) 0.44609(10) 0.0290(8) Uani 1 1 d . . . . .
H216 H 0.160058 0.392952 0.448516 0.035 Uiso 1 1 calc R U . . .
C221 C 0.4247(4) 0.3393(2) 0.43506(10) 0.0264(8) Uani 1 1 d . . . . .
C222 C 0.4391(4) 0.3319(2) 0.47011(11) 0.0319(9) Uani 1 1 d . . . . .
H222 H 0.391447 0.291123 0.481656 0.038 Uiso 1 1 calc R U . . .
C223 C 0.5224(4) 0.3835(2) 0.48882(11) 0.0341(9) Uani 1 1 d . . . . .
H223 H 0.530906 0.377953 0.512948 0.041 Uiso 1 1 calc R U . . .
C224 C 0.5934(4) 0.4433(2) 0.47192(12) 0.0344(9) Uani 1 1 d . . . . .
H224 H 0.649570 0.478977 0.484539 0.041 Uiso 1 1 calc R U . . .
C225 C 0.5815(4) 0.4503(2) 0.43713(12) 0.0352(9) Uani 1 1 d . . . . .
H225 H 0.631021 0.490526 0.425635 0.042 Uiso 1 1 calc R U . . .
C226 C 0.4973(4) 0.3990(2) 0.41821(11) 0.0323(9) Uani 1 1 d . . . . .
H226 H 0.489338 0.404670 0.394072 0.039 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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
C10 Fe1 C51 92.92(16) . . ?
C10 Fe1 C52 122.04(17) . . ?
C51 Fe1 C52 39.48(18) . . ?
C10 Fe1 C54 134.92(17) . . ?
C51 Fe1 C54 66.58(16) . . ?
C52 Fe1 C54 66.47(16) . . ?
C10 Fe1 C55 98.82(17) . . ?
C51 Fe1 C55 40.00(18) . . ?
C52 Fe1 C55 66.88(17) . . ?
C54 Fe1 C55 39.83(17) . . ?
C10 Fe1 C53 159.45(16) . . ?
C51 Fe1 C53 66.61(16) . . ?
C52 Fe1 C53 39.70(16) . . ?
C54 Fe1 C53 39.66(16) . . ?
C55 Fe1 C53 67.02(16) . . ?
C10 Fe1 P2 82.83(12) . . ?
C51 Fe1 P2 149.18(14) . . ?
C52 Fe1 P2 155.04(13) . . ?
C54 Fe1 P2 95.11(12) . . ?
C55 Fe1 P2 110.31(13) . . ?
C53 Fe1 P2 115.48(11) . . ?
C10 Fe1 P1 86.34(12) . . ?
C51 Fe1 P1 123.44(13) . . ?
C52 Fe1 P1 96.14(12) . . ?
C54 Fe1 P1 138.67(12) . . ?
C55 Fe1 P1 162.47(13) . . ?
C53 Fe1 P1 103.12(12) . . ?
P2 Fe1 P1 86.88(4) . . ?
C24 O1 C27 117.7(3) . . ?
C20 C10 Fe1 176.1(4) . . ?
C12 C11 P1 109.2(3) . . ?
C12 C11 H11A 109.8 . . ?
P1 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
P1 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C11 C12 P2 108.5(3) . . ?
C11 C12 H12A 110.0 . . ?
P2 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
P2 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C10 C20 C21 177.3(4) . . ?
C26 C21 C22 117.7(4) . . ?
C26 C21 C20 121.0(4) . . ?
C22 C21 C20 121.3(4) . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
O1 C24 C23 116.0(4) . . ?
O1 C24 C25 124.4(4) . . ?
C23 C24 C25 119.5(4) . . ?
C24 C25 C26 118.6(4) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C21 C26 C25 122.4(4) . . ?
C21 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
O1 C27 H27A 109.5 . . ?
O1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C52 C51 C55 108.4(4) . . ?
C52 C51 Fe1 70.3(2) . . ?
C55 C51 Fe1 70.2(2) . . ?
C52 C51 H51 125.8 . . ?
C55 C51 H51 125.8 . . ?
Fe1 C51 H51 125.3 . . ?
C51 C52 C53 108.6(4) . . ?
C51 C52 Fe1 70.2(2) . . ?
C53 C52 Fe1 70.8(2) . . ?
C51 C52 H52 125.7 . . ?
C53 C52 H52 125.7 . . ?
Fe1 C52 H52 124.9 . . ?
C54 C53 C52 107.1(4) . . ?
C54 C53 Fe1 69.6(2) . . ?
C52 C53 Fe1 69.5(2) . . ?
C54 C53 H53 126.4 . . ?
C52 C53 H53 126.4 . . ?
Fe1 C53 H53 126.0 . . ?
C53 C54 C55 109.0(4) . . ?
C53 C54 Fe1 70.8(2) . . ?
C55 C54 Fe1 70.3(2) . . ?
C53 C54 H54 125.5 . . ?
C55 C54 H54 125.5 . . ?
Fe1 C54 H54 125.1 . . ?
C54 C55 C51 106.9(4) . . ?
C54 C55 Fe1 69.9(2) . . ?
C51 C55 Fe1 69.8(2) . . ?
C54 C55 H55 126.6 . . ?
C51 C55 H55 126.6 . . ?
Fe1 C55 H55 125.3 . . ?
C121 P1 C111 98.20(18) . . ?
C121 P1 C11 103.89(18) . . ?
C111 P1 C11 104.75(18) . . ?
C121 P1 Fe1 119.32(13) . . ?
C111 P1 Fe1 118.79(12) . . ?
C11 P1 Fe1 109.92(13) . . ?
C116 C111 C112 118.1(4) . . ?
C116 C111 P1 122.0(3) . . ?
C112 C111 P1 119.4(3) . . ?
C113 C112 C111 121.0(4) . . ?
C113 C112 H112 119.5 . . ?
C111 C112 H112 119.5 . . ?
C112 C113 C114 120.0(4) . . ?
C112 C113 H113 120.0 . . ?
C114 C113 H113 120.0 . . ?
C113 C114 C115 119.9(4) . . ?
C113 C114 H114 120.1 . . ?
C115 C114 H114 120.1 . . ?
C116 C115 C114 119.6(4) . . ?
C116 C115 H115 120.2 . . ?
C114 C115 H115 120.2 . . ?
C115 C116 C111 121.4(4) . . ?
C115 C116 H116 119.3 . . ?
C111 C116 H116 119.3 . . ?
C122 C121 C126 117.5(4) . . ?
C122 C121 P1 119.4(3) . . ?
C126 C121 P1 123.1(3) . . ?
C123 C122 C121 121.3(4) . . ?
C123 C122 H122 119.3 . . ?
C121 C122 H122 119.3 . . ?
C122 C123 C124 120.4(4) . . ?
C122 C123 H123 119.8 . . ?
C124 C123 H123 119.8 . . ?
C125 C124 C123 119.1(4) . . ?
C125 C124 H124 120.4 . . ?
C123 C124 H124 120.4 . . ?
C124 C125 C126 121.1(4) . . ?
C124 C125 H125 119.5 . . ?
C126 C125 H125 119.5 . . ?
C125 C126 C121 120.5(4) . . ?
C125 C126 H126 119.7 . . ?
C121 C126 H126 119.7 . . ?
C221 P2 C211 102.32(18) . . ?
C221 P2 C12 104.92(18) . . ?
C211 P2 C12 101.73(18) . . ?
C221 P2 Fe1 119.50(13) . . ?
C211 P2 Fe1 119.07(13) . . ?
C12 P2 Fe1 107.16(13) . . ?
C216 C211 C212 118.0(4) . . ?
C216 C211 P2 123.7(3) . . ?
C212 C211 P2 118.1(3) . . ?
C213 C212 C211 121.0(4) . . ?
C213 C212 H212 119.5 . . ?
C211 C212 H212 119.5 . . ?
C214 C213 C212 120.0(4) . . ?
C214 C213 H213 120.0 . . ?
C212 C213 H213 120.0 . . ?
C213 C214 C215 119.7(4) . . ?
C213 C214 H214 120.1 . . ?
C215 C214 H214 120.1 . . ?
C216 C215 C214 120.2(4) . . ?
C216 C215 H215 119.9 . . ?
C214 C215 H215 119.9 . . ?
C215 C216 C211 121.1(4) . . ?
C215 C216 H216 119.4 . . ?
C211 C216 H216 119.4 . . ?
C222 C221 C226 119.0(4) . . ?
C222 C221 P2 119.4(3) . . ?
C226 C221 P2 121.5(3) . . ?
C221 C222 C223 121.0(4) . . ?
C221 C222 H222 119.5 . . ?
C223 C222 H222 119.5 . . ?
C222 C223 C224 119.7(4) . . ?
C222 C223 H223 120.1 . . ?
C224 C223 H223 120.1 . . ?
C225 C224 C223 119.6(4) . . ?
C225 C224 H224 120.2 . . ?
C223 C224 H224 120.2 . . ?
C224 C225 C226 120.9(4) . . ?
C224 C225 H225 119.5 . . ?
C226 C225 H225 119.5 . . ?
C225 C226 C221 119.7(4) . . ?
C225 C226 H226 120.2 . . ?
C221 C226 H226 120.2 . . ?
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 C10 1.900(4) . ?
Fe1 C51 2.083(4) . ?
Fe1 C52 2.084(4) . ?
Fe1 C54 2.084(4) . ?
Fe1 C55 2.089(4) . ?
Fe1 C53 2.100(4) . ?
Fe1 P2 2.1611(11) . ?
Fe1 P1 2.1752(11) . ?
O1 C24 1.369(5) . ?
O1 C27 1.411(6) . ?
C10 C20 1.217(6) . ?
C11 C12 1.511(6) . ?
C11 P1 1.859(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 P2 1.841(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C20 C21 1.446(6) . ?
C21 C26 1.386(6) . ?
C21 C22 1.395(6) . ?
C22 C23 1.387(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(6) . ?
C25 C26 1.401(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C51 C52 1.407(6) . ?
C51 C55 1.427(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.421(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.419(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.421(6) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
P1 C121 1.840(4) . ?
P1 C111 1.846(4) . ?
C111 C116 1.390(6) . ?
C111 C112 1.394(6) . ?
C112 C113 1.377(6) . ?
C112 H112 0.9500 . ?
C113 C114 1.385(6) . ?
C113 H113 0.9500 . ?
C114 C115 1.388(6) . ?
C114 H114 0.9500 . ?
C115 C116 1.376(6) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.399(6) . ?
C121 C126 1.406(6) . ?
C122 C123 1.377(6) . ?
C122 H122 0.9500 . ?
C123 C124 1.390(7) . ?
C123 H123 0.9500 . ?
C124 C125 1.376(7) . ?
C124 H124 0.9500 . ?
C125 C126 1.386(6) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
P2 C221 1.834(4) . ?
P2 C211 1.836(4) . ?
C211 C216 1.398(6) . ?
C211 C212 1.398(6) . ?
C212 C213 1.394(6) . ?
C212 H212 0.9500 . ?
C213 C214 1.383(6) . ?
C213 H213 0.9500 . ?
C214 C215 1.391(6) . ?
C214 H214 0.9500 . ?
C215 C216 1.383(6) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C222 1.381(6) . ?
C221 C226 1.402(6) . ?
C222 C223 1.394(6) . ?
C222 H222 0.9500 . ?
C223 C224 1.398(6) . ?
C223 H223 0.9500 . ?
C224 C225 1.368(6) . ?
C224 H224 0.9500 . ?
C225 C226 1.400(6) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C122 H122 O1 0.95 2.58 3.409(5) 146.1 8_755 yes
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
P1 C11 C12 P2 -42.0(3) . . . . ?
C26 C21 C22 C23 -1.8(6) . . . . ?
C20 C21 C22 C23 179.3(4) . . . . ?
C21 C22 C23 C24 -0.5(6) . . . . ?
C27 O1 C24 C23 -177.0(4) . . . . ?
C27 O1 C24 C25 6.0(6) . . . . ?
C22 C23 C24 O1 -175.0(3) . . . . ?
C22 C23 C24 C25 2.2(6) . . . . ?
O1 C24 C25 C26 175.5(4) . . . . ?
C23 C24 C25 C26 -1.5(6) . . . . ?
C22 C21 C26 C25 2.6(6) . . . . ?
C20 C21 C26 C25 -178.5(4) . . . . ?
C24 C25 C26 C21 -0.9(6) . . . . ?
C55 C51 C52 C53 -0.5(5) . . . . ?
Fe1 C51 C52 C53 -60.6(3) . . . . ?
C55 C51 C52 Fe1 60.1(3) . . . . ?
C51 C52 C53 C54 0.6(5) . . . . ?
Fe1 C52 C53 C54 -59.7(3) . . . . ?
C51 C52 C53 Fe1 60.3(3) . . . . ?
C52 C53 C54 C55 -0.4(4) . . . . ?
Fe1 C53 C54 C55 -60.1(3) . . . . ?
C52 C53 C54 Fe1 59.7(3) . . . . ?
C53 C54 C55 C51 0.1(4) . . . . ?
Fe1 C54 C55 C51 -60.3(3) . . . . ?
C53 C54 C55 Fe1 60.4(3) . . . . ?
C52 C51 C55 C54 0.3(5) . . . . ?
Fe1 C51 C55 C54 60.4(3) . . . . ?
C52 C51 C55 Fe1 -60.1(3) . . . . ?
C12 C11 P1 C121 151.0(3) . . . . ?
C12 C11 P1 C111 -106.5(3) . . . . ?
C12 C11 P1 Fe1 22.2(3) . . . . ?
C121 P1 C111 C116 66.4(4) . . . . ?
C11 P1 C111 C116 -40.4(4) . . . . ?
Fe1 P1 C111 C116 -163.6(3) . . . . ?
C121 P1 C111 C112 -105.3(3) . . . . ?
C11 P1 C111 C112 147.9(3) . . . . ?
Fe1 P1 C111 C112 24.8(3) . . . . ?
C116 C111 C112 C113 0.2(6) . . . . ?
P1 C111 C112 C113 172.2(3) . . . . ?
C111 C112 C113 C114 -0.6(6) . . . . ?
C112 C113 C114 C115 1.0(6) . . . . ?
C113 C114 C115 C116 -1.1(6) . . . . ?
C114 C115 C116 C111 0.8(6) . . . . ?
C112 C111 C116 C115 -0.4(6) . . . . ?
P1 C111 C116 C115 -172.1(3) . . . . ?
C111 P1 C121 C122 40.3(3) . . . . ?
C11 P1 C121 C122 147.8(3) . . . . ?
Fe1 P1 C121 C122 -89.4(3) . . . . ?
C111 P1 C121 C126 -142.3(3) . . . . ?
C11 P1 C121 C126 -34.8(4) . . . . ?
Fe1 P1 C121 C126 88.0(3) . . . . ?
C126 C121 C122 C123 1.4(6) . . . . ?
P1 C121 C122 C123 178.9(3) . . . . ?
C121 C122 C123 C124 -1.3(6) . . . . ?
C122 C123 C124 C125 0.6(6) . . . . ?
C123 C124 C125 C126 0.0(7) . . . . ?
C124 C125 C126 C121 0.2(7) . . . . ?
C122 C121 C126 C125 -0.8(6) . . . . ?
P1 C121 C126 C125 -178.3(3) . . . . ?
C11 C12 P2 C221 173.9(3) . . . . ?
C11 C12 P2 C211 -79.8(3) . . . . ?
C11 C12 P2 Fe1 45.9(3) . . . . ?
C221 P2 C211 C216 27.2(4) . . . . ?
C12 P2 C211 C216 -81.2(4) . . . . ?
Fe1 P2 C211 C216 161.4(3) . . . . ?
C221 P2 C211 C212 -158.7(3) . . . . ?
C12 P2 C211 C212 93.0(3) . . . . ?
Fe1 P2 C211 C212 -24.4(4) . . . . ?
C216 C211 C212 C213 1.2(6) . . . . ?
P2 C211 C212 C213 -173.3(3) . . . . ?
C211 C212 C213 C214 -0.7(6) . . . . ?
C212 C213 C214 C215 -0.6(6) . . . . ?
C213 C214 C215 C216 1.5(6) . . . . ?
C214 C215 C216 C211 -1.0(6) . . . . ?
C212 C211 C216 C215 -0.3(6) . . . . ?
P2 C211 C216 C215 173.8(3) . . . . ?
C211 P2 C221 C222 60.6(3) . . . . ?
C12 P2 C221 C222 166.5(3) . . . . ?
Fe1 P2 C221 C222 -73.4(3) . . . . ?
C211 P2 C221 C226 -121.3(3) . . . . ?
C12 P2 C221 C226 -15.4(4) . . . . ?
Fe1 P2 C221 C226 104.7(3) . . . . ?
C226 C221 C222 C223 1.0(6) . . . . ?
P2 C221 C222 C223 179.2(3) . . . . ?
C221 C222 C223 C224 -0.4(6) . . . . ?
C222 C223 C224 C225 -0.6(6) . . . . ?
C223 C224 C225 C226 1.0(6) . . . . ?
C224 C225 C226 C221 -0.4(6) . . . . ?
C222 C221 C226 C225 -0.6(6) . . . . ?
P2 C221 C226 C225 -178.8(3) . . . . ?
