#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:03:12 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268868 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/98/7059877.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_7059877
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         'C37 H38 Fe P2'
_chemical_formula_sum            'C37 H38 Fe P2'
_chemical_formula_weight         600.46
_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   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                91.779(2)
_cell_angle_beta                 91.683(2)
_cell_angle_gamma                101.312(2)
_cell_formula_units_Z            4
_cell_length_a                   9.9070(2)
_cell_length_b                   12.3781(3)
_cell_length_c                   25.5901(7)
_cell_measurement_reflns_used    12904
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.129
_cell_measurement_theta_min      2.302
_cell_volume                     3073.65(13)
_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 16.0009
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0116327
_diffrn_orient_matrix_UB_12      0.0273548
_diffrn_orient_matrix_UB_13      -0.0231654
_diffrn_orient_matrix_UB_21      0.0710734
_diffrn_orient_matrix_UB_22      0.0074826
_diffrn_orient_matrix_UB_23      -0.0052429
_diffrn_orient_matrix_UB_31      -0.0123016
_diffrn_orient_matrix_UB_32      -0.0511422
_diffrn_orient_matrix_UB_33      -0.0143492
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0955
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            65673
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.356
_diffrn_reflns_theta_min         2.358
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.92558
_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            red
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         20231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0565
_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)+(0.0490P)²+0.4900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1291
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12908
_reflns_number_total             20231
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03093g2.cif
_cod_data_source_block           dph114
_cod_depositor_comments
'Adding full bibliography for 7059874--7059882.cif.'
_cod_database_code               7059877
_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   0.900
_shelx_estimated_absorpt_t_max   0.945
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 0.27330(3) 0.16074(3) 0.36170(2) 0.01544(8) Uani 1 1 d . . . . .
C11 C 0.4377(3) 0.41361(18) 0.33927(9) 0.0215(5) Uani 1 1 d . . . . .
H11A H 0.534682 0.446762 0.332514 0.026 Uiso 1 1 calc R U . . .
H11B H 0.377955 0.459947 0.323321 0.026 Uiso 1 1 calc R U . . .
C12 C 0.4173(2) 0.40961(18) 0.39863(9) 0.0201(5) Uani 1 1 d . . . . .
H12A H 0.405364 0.482444 0.412673 0.024 Uiso 1 1 calc R U . . .
H12B H 0.498735 0.390340 0.416631 0.024 Uiso 1 1 calc R U . . .
C101 C 0.4353(2) 0.16199(18) 0.40494(9) 0.0195(5) Uani 1 1 d . . . . .
C102 C 0.5349(2) 0.15912(19) 0.43325(9) 0.0210(5) Uani 1 1 d . . . . .
C103 C 0.6630(2) 0.1602(2) 0.46486(10) 0.0236(5) Uani 1 1 d . . . . .
C104 C 0.6321(3) 0.1453(3) 0.52230(10) 0.0353(7) Uani 1 1 d . . . . .
H10A H 0.718776 0.156678 0.543070 0.053 Uiso 1 1 calc R U . . .
H10B H 0.580006 0.070530 0.526980 0.053 Uiso 1 1 calc R U . . .
H10C H 0.577673 0.199084 0.533891 0.053 Uiso 1 1 calc R U . . .
C105 C 0.7324(3) 0.0660(3) 0.44552(12) 0.0407(7) Uani 1 1 d . . . . .
H10D H 0.819056 0.069207 0.465503 0.061 Uiso 1 1 calc R U . . .
H10E H 0.751204 0.073972 0.408303 0.061 Uiso 1 1 calc R U . . .
H10F H 0.670964 -0.005005 0.450437 0.061 Uiso 1 1 calc R U . . .
C106 C 0.7602(3) 0.2703(3) 0.45865(15) 0.0536(10) Uani 1 1 d . . . . .
H10G H 0.845725 0.272005 0.479159 0.080 Uiso 1 1 calc R U . . .
H10H H 0.716325 0.330216 0.471117 0.080 Uiso 1 1 calc R U . . .
H10I H 0.781036 0.279596 0.421665 0.080 Uiso 1 1 calc R U . . .
P11 P 0.39367(6) 0.27117(5) 0.30944(2) 0.01718(12) Uani 1 1 d . . . . .
C111 C 0.5597(2) 0.24711(19) 0.28552(9) 0.0197(5) Uani 1 1 d . . . . .
C112 C 0.6125(2) 0.1564(2) 0.30064(10) 0.0226(5) Uani 1 1 d . . . . .
H112 H 0.566080 0.108343 0.325476 0.027 Uiso 1 1 calc R U . . .
C113 C 0.7338(3) 0.1356(2) 0.27941(10) 0.0266(5) Uani 1 1 d . . . . .
H113 H 0.769546 0.073423 0.289807 0.032 Uiso 1 1 calc R U . . .
C114 C 0.8014(3) 0.2052(2) 0.24344(10) 0.0289(6) Uani 1 1 d . . . . .
H114 H 0.883317 0.190268 0.228891 0.035 Uiso 1 1 calc R U . . .
C115 C 0.7511(3) 0.2967(2) 0.22828(11) 0.0307(6) Uani 1 1 d . . . . .
H115 H 0.798382 0.344801 0.203638 0.037 Uiso 1 1 calc R U . . .
C116 C 0.6307(3) 0.3174(2) 0.24953(10) 0.0260(5) Uani 1 1 d . . . . .
H116 H 0.596162 0.380295 0.239390 0.031 Uiso 1 1 calc R U . . .
C121 C 0.3072(2) 0.28525(18) 0.24619(9) 0.0191(5) Uani 1 1 d . . . . .
C122 C 0.3240(3) 0.2174(2) 0.20349(10) 0.0271(6) Uani 1 1 d . . . . .
H122 H 0.386603 0.168659 0.206517 0.032 Uiso 1 1 calc R U . . .
C123 C 0.2511(3) 0.2196(2) 0.15664(11) 0.0329(6) Uani 1 1 d . . . . .
H123 H 0.263611 0.172050 0.128090 0.039 Uiso 1 1 calc R U . . .
C124 C 0.1603(3) 0.2905(2) 0.15121(11) 0.0293(6) Uani 1 1 d . . . . .
H124 H 0.111053 0.292593 0.118960 0.035 Uiso 1 1 calc R U . . .
C125 C 0.1420(2) 0.35844(19) 0.19326(10) 0.0235(5) Uani 1 1 d . . . . .
H125 H 0.079642 0.407366 0.189845 0.028 Uiso 1 1 calc R U . . .
C126 C 0.2140(2) 0.35568(19) 0.24044(10) 0.0215(5) Uani 1 1 d . . . . .
H126 H 0.199613 0.402212 0.269120 0.026 Uiso 1 1 calc R U . . .
P12 P 0.26225(6) 0.30414(5) 0.40954(2) 0.01636(12) Uani 1 1 d . . . . .
C131 C 0.1236(2) 0.38221(18) 0.39996(9) 0.0182(5) Uani 1 1 d . . . . .
C132 C 0.0300(2) 0.35746(19) 0.35773(10) 0.0217(5) Uani 1 1 d . . . . .
H132 H 0.037503 0.299580 0.333397 0.026 Uiso 1 1 calc R U . . .
C133 C -0.0744(3) 0.4164(2) 0.35070(10) 0.0259(5) Uani 1 1 d . . . . .
H133 H -0.137834 0.398267 0.321722 0.031 Uiso 1 1 calc R U . . .
C134 C -0.0866(3) 0.5012(2) 0.38557(11) 0.0278(6) Uani 1 1 d . . . . .
H134 H -0.158582 0.540907 0.380762 0.033 Uiso 1 1 calc R U . . .
C135 C 0.0066(3) 0.5278(2) 0.42745(10) 0.0280(6) Uani 1 1 d . . . . .
H135 H -0.000607 0.586681 0.451262 0.034 Uiso 1 1 calc R U . . .
C136 C 0.1103(3) 0.46880(19) 0.43476(10) 0.0233(5) Uani 1 1 d . . . . .
H136 H 0.173474 0.487312 0.463816 0.028 Uiso 1 1 calc R U . . .
C141 C 0.2559(2) 0.28882(18) 0.48019(9) 0.0178(4) Uani 1 1 d . . . . .
C142 C 0.1418(3) 0.2179(2) 0.49903(10) 0.0252(5) Uani 1 1 d . . . . .
H142 H 0.070541 0.182085 0.475167 0.030 Uiso 1 1 calc R U . . .
C143 C 0.1307(3) 0.1989(2) 0.55204(11) 0.0291(6) Uani 1 1 d . . . . .
H143 H 0.052525 0.150300 0.564212 0.035 Uiso 1 1 calc R U . . .
C144 C 0.2335(3) 0.2508(2) 0.58711(10) 0.0255(5) Uani 1 1 d . . . . .
H144 H 0.226960 0.237109 0.623362 0.031 Uiso 1 1 calc R U . . .
C145 C 0.3453(3) 0.3224(2) 0.56925(10) 0.0273(6) Uani 1 1 d . . . . .
H145 H 0.415261 0.359049 0.593420 0.033 Uiso 1 1 calc R U . . .
C146 C 0.3570(3) 0.3416(2) 0.51639(10) 0.0239(5) Uani 1 1 d . . . . .
H146 H 0.434942 0.391304 0.504688 0.029 Uiso 1 1 calc R U . . .
C151 C 0.1527(3) 0.02178(19) 0.39202(11) 0.0256(5) Uani 1 1 d . . . . .
H151 H 0.150086 0.005298 0.428033 0.031 Uiso 1 1 calc R U . . .
C152 C 0.2422(3) -0.01005(19) 0.35490(12) 0.0292(6) Uani 1 1 d . . . . .
H152 H 0.310212 -0.052648 0.361879 0.035 Uiso 1 1 calc R U . . .
C153 C 0.2144(3) 0.03117(19) 0.30642(11) 0.0267(6) Uani 1 1 d . . . . .
H153 H 0.260166 0.021639 0.274987 0.032 Uiso 1 1 calc R U . . .
C154 C 0.1055(2) 0.0900(2) 0.31235(10) 0.0232(5) Uani 1 1 d . . . . .
H154 H 0.065729 0.127070 0.285758 0.028 Uiso 1 1 calc R U . . .
C155 C 0.0677(2) 0.08316(19) 0.36491(10) 0.0235(5) Uani 1 1 d . . . . .
H155 H -0.003229 0.114470 0.379832 0.028 Uiso 1 1 calc R U . . .
Fe2 Fe 0.55516(3) 0.16855(2) 0.85867(2) 0.01422(7) Uani 1 1 d . . . . .
C21 C 0.5529(2) 0.42038(18) 0.89719(9) 0.0178(5) Uani 1 1 d . . . . .
H21A H 0.465082 0.405501 0.915624 0.021 Uiso 1 1 calc R U . . .
H21B H 0.607797 0.491727 0.910920 0.021 Uiso 1 1 calc R U . . .
C22 C 0.5242(2) 0.42534(18) 0.83822(9) 0.0191(5) Uani 1 1 d . . . . .
H22A H 0.604831 0.470665 0.822108 0.023 Uiso 1 1 calc R U . . .
H22B H 0.443790 0.460297 0.832002 0.023 Uiso 1 1 calc R U . . .
C201 C 0.4024(2) 0.17656(18) 0.90151(9) 0.0172(4) Uani 1 1 d . . . . .
C202 C 0.3090(2) 0.17975(18) 0.93068(9) 0.0183(5) Uani 1 1 d . . . . .
C203 C 0.1950(2) 0.17526(19) 0.96715(9) 0.0204(5) Uani 1 1 d . . . . .
C204 C 0.0598(3) 0.1204(3) 0.93859(12) 0.0362(7) Uani 1 1 d . . . . .
H20A H -0.015380 0.112449 0.963128 0.054 Uiso 1 1 calc R U . . .
H20B H 0.067922 0.047554 0.924521 0.054 Uiso 1 1 calc R U . . .
H20C H 0.040160 0.166229 0.909855 0.054 Uiso 1 1 calc R U . . .
C205 C 0.2221(3) 0.1077(2) 1.01393(10) 0.0303(6) Uani 1 1 d . . . . .
H20D H 0.146835 0.104225 1.038234 0.045 Uiso 1 1 calc R U . . .
H20E H 0.309219 0.142604 1.031830 0.045 Uiso 1 1 calc R U . . .
H20F H 0.227490 0.032877 1.001718 0.045 Uiso 1 1 calc R U . . .
C206 C 0.1841(3) 0.2915(2) 0.98679(11) 0.0332(6) Uani 1 1 d . . . . .
H20G H 0.105380 0.286840 1.009504 0.050 Uiso 1 1 calc R U . . .
H20H H 0.171141 0.336351 0.956860 0.050 Uiso 1 1 calc R U . . .
H20I H 0.268798 0.325442 1.006554 0.050 Uiso 1 1 calc R U . . .
P21 P 0.64919(6) 0.30870(5) 0.90821(2) 0.01475(12) Uani 1 1 d . . . . .
C211 C 0.6482(2) 0.29142(18) 0.97895(9) 0.0166(4) Uani 1 1 d . . . . .
C212 C 0.7101(3) 0.2096(2) 0.99865(10) 0.0322(6) Uani 1 1 d . . . . .
H212 H 0.756602 0.168820 0.975648 0.039 Uiso 1 1 calc R U . . .
C213 C 0.7057(3) 0.1857(2) 1.05130(11) 0.0382(7) Uani 1 1 d . . . . .
H213 H 0.749239 0.129301 1.063939 0.046 Uiso 1 1 calc R U . . .
C214 C 0.6382(3) 0.24388(19) 1.08534(10) 0.0239(5) Uani 1 1 d . . . . .
H214 H 0.634012 0.227321 1.121330 0.029 Uiso 1 1 calc R U . . .
C215 C 0.5775(3) 0.3258(2) 1.06643(10) 0.0270(6) Uani 1 1 d . . . . .
H215 H 0.531326 0.366574 1.089588 0.032 Uiso 1 1 calc R U . . .
C216 C 0.5825(3) 0.3500(2) 1.01384(10) 0.0242(5) Uani 1 1 d . . . . .
H216 H 0.540366 0.407436 1.001542 0.029 Uiso 1 1 calc R U . . .
C221 C 0.8286(2) 0.38039(17) 0.90075(9) 0.0160(4) Uani 1 1 d . . . . .
C222 C 0.9071(2) 0.34645(18) 0.86158(9) 0.0195(5) Uani 1 1 d . . . . .
H222 H 0.868289 0.284993 0.839097 0.023 Uiso 1 1 calc R U . . .
C223 C 1.0421(2) 0.4015(2) 0.85488(10) 0.0230(5) Uani 1 1 d . . . . .
H223 H 1.095019 0.377054 0.828235 0.028 Uiso 1 1 calc R U . . .
C224 C 1.0988(2) 0.49198(19) 0.88717(10) 0.0221(5) Uani 1 1 d . . . . .
H224 H 1.190202 0.530331 0.882250 0.027 Uiso 1 1 calc R U . . .
C225 C 1.0225(2) 0.52652(19) 0.92660(9) 0.0209(5) Uani 1 1 d . . . . .
H225 H 1.061803 0.588141 0.948896 0.025 Uiso 1 1 calc R U . . .
C226 C 0.8883(2) 0.47110(18) 0.93358(9) 0.0192(5) Uani 1 1 d . . . . .
H226 H 0.836544 0.494877 0.960823 0.023 Uiso 1 1 calc R U . . .
P22 P 0.48919(6) 0.28363(5) 0.80764(2) 0.01503(12) Uani 1 1 d . . . . .
C231 C 0.5759(2) 0.29818(18) 0.74497(9) 0.0165(4) Uani 1 1 d . . . . .
C232 C 0.7083(2) 0.36010(19) 0.74192(10) 0.0209(5) Uani 1 1 d . . . . .
H232 H 0.752397 0.400152 0.772044 0.025 Uiso 1 1 calc R U . . .
C233 C 0.7769(3) 0.3640(2) 0.69512(10) 0.0245(5) Uani 1 1 d . . . . .
H233 H 0.866768 0.407763 0.693375 0.029 Uiso 1 1 calc R U . . .
C234 C 0.7153(3) 0.3046(2) 0.65115(10) 0.0265(6) Uani 1 1 d . . . . .
H234 H 0.762315 0.307660 0.619248 0.032 Uiso 1 1 calc R U . . .
C235 C 0.5849(3) 0.2407(2) 0.65393(10) 0.0252(5) Uani 1 1 d . . . . .
H235 H 0.542764 0.198427 0.624082 0.030 Uiso 1 1 calc R U . . .
C236 C 0.5153(2) 0.23830(19) 0.70031(9) 0.0212(5) Uani 1 1 d . . . . .
H236 H 0.424989 0.195183 0.701672 0.025 Uiso 1 1 calc R U . . .
C241 C 0.3099(2) 0.26105(18) 0.78301(9) 0.0173(4) Uani 1 1 d . . . . .
C242 C 0.2171(2) 0.16413(19) 0.79448(9) 0.0198(5) Uani 1 1 d . . . . .
H242 H 0.244622 0.113955 0.818013 0.024 Uiso 1 1 calc R U . . .
C243 C 0.0854(3) 0.1415(2) 0.77148(10) 0.0253(5) Uani 1 1 d . . . . .
H243 H 0.023282 0.075803 0.779412 0.030 Uiso 1 1 calc R U . . .
C244 C 0.0438(3) 0.2137(2) 0.73716(10) 0.0259(5) Uani 1 1 d . . . . .
H244 H -0.045791 0.196998 0.721043 0.031 Uiso 1 1 calc R U . . .
C245 C 0.1335(2) 0.3105(2) 0.72641(10) 0.0244(5) Uani 1 1 d . . . . .
H245 H 0.104728 0.360933 0.703373 0.029 Uiso 1 1 calc R U . . .
C246 C 0.2657(2) 0.3340(2) 0.74924(9) 0.0209(5) Uani 1 1 d . . . . .
H246 H 0.326435 0.400645 0.741680 0.025 Uiso 1 1 calc R U . . .
C251 C 0.5844(2) 0.01685(18) 0.88555(10) 0.0211(5) Uani 1 1 d . . . . .
H251 H 0.570846 -0.007348 0.920220 0.025 Uiso 1 1 calc R U . . .
C252 C 0.7083(2) 0.07597(19) 0.86593(10) 0.0222(5) Uani 1 1 d . . . . .
H252 H 0.792816 0.098834 0.885394 0.027 Uiso 1 1 calc R U . . .
C253 C 0.6855(2) 0.09542(19) 0.81242(10) 0.0216(5) Uani 1 1 d . . . . .
H253 H 0.751357 0.133118 0.789657 0.026 Uiso 1 1 calc R U . . .
C254 C 0.5453(2) 0.04786(18) 0.79913(10) 0.0209(5) Uani 1 1 d . . . . .
H254 H 0.501052 0.048268 0.765721 0.025 Uiso 1 1 calc R U . . .
C255 C 0.4840(2) 0.00041(18) 0.84377(10) 0.0201(5) Uani 1 1 d . . . . .
H255 H 0.390854 -0.036589 0.845781 0.024 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 0.0033 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C101 Fe1 C152 89.46(10) . . ?
C101 Fe1 C151 96.91(10) . . ?
C152 Fe1 C151 39.87(10) . . ?
C101 Fe1 C155 134.33(10) . . ?
C152 Fe1 C155 66.37(10) . . ?
C151 Fe1 C155 39.95(10) . . ?
C101 Fe1 C153 117.94(10) . . ?
C152 Fe1 C153 39.18(11) . . ?
C151 Fe1 C153 66.76(11) . . ?
C155 Fe1 C153 66.38(10) . . ?
C101 Fe1 C154 155.71(10) . . ?
C152 Fe1 C154 66.46(10) . . ?
C151 Fe1 C154 67.05(10) . . ?
C155 Fe1 C154 39.46(9) . . ?
C153 Fe1 C154 39.90(9) . . ?
C101 Fe1 P12 82.59(7) . . ?
C152 Fe1 P12 147.70(8) . . ?
C151 Fe1 P12 109.99(8) . . ?
C155 Fe1 P12 97.55(7) . . ?
C153 Fe1 P12 159.23(7) . . ?
C154 Fe1 P12 119.36(7) . . ?
C101 Fe1 P11 90.00(7) . . ?
C152 Fe1 P11 124.47(8) . . ?
C151 Fe1 P11 162.36(8) . . ?
C155 Fe1 P11 135.67(7) . . ?
C153 Fe1 P11 95.66(8) . . ?
C154 Fe1 P11 100.79(7) . . ?
P12 Fe1 P11 86.94(2) . . ?
C12 C11 P11 109.57(15) . . ?
C12 C11 H11A 109.8 . . ?
P11 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
P11 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C11 C12 P12 107.73(15) . . ?
C11 C12 H12A 110.2 . . ?
P12 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
P12 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C102 C101 Fe1 177.4(2) . . ?
C101 C102 C103 175.7(3) . . ?
C102 C103 C104 110.8(2) . . ?
C102 C103 C106 108.5(2) . . ?
C104 C103 C106 109.4(2) . . ?
C102 C103 C105 109.9(2) . . ?
C104 C103 C105 108.7(2) . . ?
C106 C103 C105 109.4(2) . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C103 C106 H10G 109.5 . . ?
C103 C106 H10H 109.5 . . ?
H10G C106 H10H 109.5 . . ?
C103 C106 H10I 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C121 P11 C111 98.91(11) . . ?
C121 P11 C11 105.17(11) . . ?
C111 P11 C11 103.54(11) . . ?
C121 P11 Fe1 114.92(8) . . ?
C111 P11 Fe1 121.86(8) . . ?
C11 P11 Fe1 110.56(8) . . ?
C112 C111 C116 118.9(2) . . ?
C112 C111 P11 121.06(18) . . ?
C116 C111 P11 119.94(18) . . ?
C111 C112 C113 120.2(2) . . ?
C111 C112 H112 119.9 . . ?
C113 C112 H112 119.9 . . ?
C114 C113 C112 120.1(2) . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C113 C114 C115 120.6(2) . . ?
C113 C114 H114 119.7 . . ?
C115 C114 H114 119.7 . . ?
C114 C115 C116 119.3(2) . . ?
C114 C115 H115 120.4 . . ?
C116 C115 H115 120.4 . . ?
C115 C116 C111 121.0(2) . . ?
C115 C116 H116 119.5 . . ?
C111 C116 H116 119.5 . . ?
C122 C121 C126 117.9(2) . . ?
C122 C121 P11 119.99(18) . . ?
C126 C121 P11 121.89(18) . . ?
C123 C122 C121 121.3(2) . . ?
C123 C122 H122 119.4 . . ?
C121 C122 H122 119.4 . . ?
C124 C123 C122 120.3(2) . . ?
C124 C123 H123 119.8 . . ?
C122 C123 H123 119.8 . . ?
C123 C124 C125 119.2(2) . . ?
C123 C124 H124 120.4 . . ?
C125 C124 H124 120.4 . . ?
C124 C125 C126 120.5(2) . . ?
C124 C125 H125 119.7 . . ?
C126 C125 H125 119.7 . . ?
C125 C126 C121 120.7(2) . . ?
C125 C126 H126 119.6 . . ?
C121 C126 H126 119.6 . . ?
C141 P12 C131 99.62(10) . . ?
C141 P12 C12 106.07(11) . . ?
C131 P12 C12 101.91(11) . . ?
C141 P12 Fe1 117.62(8) . . ?
C131 P12 Fe1 121.88(8) . . ?
C12 P12 Fe1 107.79(8) . . ?
C132 C131 C136 118.1(2) . . ?
C132 C131 P12 120.93(17) . . ?
C136 C131 P12 120.97(18) . . ?
C133 C132 C131 120.7(2) . . ?
C133 C132 H132 119.6 . . ?
C131 C132 H132 119.6 . . ?
C134 C133 C132 120.5(2) . . ?
C134 C133 H133 119.8 . . ?
C132 C133 H133 119.8 . . ?
C135 C134 C133 119.6(2) . . ?
C135 C134 H134 120.2 . . ?
C133 C134 H134 120.2 . . ?
C134 C135 C136 120.1(2) . . ?
C134 C135 H135 120.0 . . ?
C136 C135 H135 120.0 . . ?
C135 C136 C131 121.0(2) . . ?
C135 C136 H136 119.5 . . ?
C131 C136 H136 119.5 . . ?
C146 C141 C142 117.9(2) . . ?
C146 C141 P12 124.79(18) . . ?
C142 C141 P12 117.30(18) . . ?
C143 C142 C141 121.1(2) . . ?
C143 C142 H142 119.5 . . ?
C141 C142 H142 119.5 . . ?
C144 C143 C142 120.0(2) . . ?
C144 C143 H143 120.0 . . ?
C142 C143 H143 120.0 . . ?
C145 C144 C143 119.6(2) . . ?
C145 C144 H144 120.2 . . ?
C143 C144 H144 120.2 . . ?
C144 C145 C146 120.7(2) . . ?
C144 C145 H145 119.7 . . ?
C146 C145 H145 119.7 . . ?
C145 C146 C141 120.7(2) . . ?
C145 C146 H146 119.6 . . ?
C141 C146 H146 119.6 . . ?
C152 C151 C155 106.6(2) . . ?
C152 C151 Fe1 70.01(14) . . ?
C155 C151 Fe1 70.09(14) . . ?
C152 C151 H151 126.7 . . ?
C155 C151 H151 126.7 . . ?
Fe1 C151 H151 124.8 . . ?
C153 C152 C151 109.1(2) . . ?
C153 C152 Fe1 70.83(14) . . ?
C151 C152 Fe1 70.12(13) . . ?
C153 C152 H152 125.4 . . ?
C151 C152 H152 125.4 . . ?
Fe1 C152 H152 125.2 . . ?
C152 C153 C154 108.0(2) . . ?
C152 C153 Fe1 69.99(14) . . ?
C154 C153 Fe1 70.09(13) . . ?
C152 C153 H153 126.0 . . ?
C154 C153 H153 126.0 . . ?
Fe1 C153 H153 125.5 . . ?
C155 C154 C153 107.3(2) . . ?
C155 C154 Fe1 69.94(13) . . ?
C153 C154 Fe1 70.00(13) . . ?
C155 C154 H154 126.4 . . ?
C153 C154 H154 126.4 . . ?
Fe1 C154 H154 125.3 . . ?
C154 C155 C151 108.9(2) . . ?
C154 C155 Fe1 70.60(13) . . ?
C151 C155 Fe1 69.95(13) . . ?
C154 C155 H155 125.5 . . ?
C151 C155 H155 125.5 . . ?
Fe1 C155 H155 125.5 . . ?
C201 Fe2 C252 130.43(10) . . ?
C201 Fe2 C255 91.21(9) . . ?
C252 Fe2 C255 66.53(9) . . ?
C201 Fe2 C254 122.14(9) . . ?
C252 Fe2 C254 66.57(9) . . ?
C255 Fe2 C254 39.26(9) . . ?
C201 Fe2 C251 95.04(10) . . ?
C252 Fe2 C251 39.67(9) . . ?
C255 Fe2 C251 39.83(9) . . ?
C254 Fe2 C251 66.54(10) . . ?
C201 Fe2 C253 157.68(9) . . ?
C252 Fe2 C253 39.72(10) . . ?
C255 Fe2 C253 66.58(9) . . ?
C254 Fe2 C253 39.88(9) . . ?
C251 Fe2 C253 66.79(10) . . ?
C201 Fe2 P22 89.26(7) . . ?
C252 Fe2 P22 140.29(7) . . ?
C255 Fe2 P22 119.22(7) . . ?
C254 Fe2 P22 93.39(7) . . ?
C251 Fe2 P22 158.53(7) . . ?
C253 Fe2 P22 103.19(7) . . ?
C201 Fe2 P21 81.45(7) . . ?
C252 Fe2 P21 98.62(7) . . ?
C255 Fe2 P21 152.83(7) . . ?
C254 Fe2 P21 156.40(7) . . ?
C251 Fe2 P21 114.45(7) . . ?
C253 Fe2 P21 117.19(7) . . ?
P22 Fe2 P21 86.98(2) . . ?
C22 C21 P21 108.29(15) . . ?
C22 C21 H21A 110.0 . . ?
P21 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
P21 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
C21 C22 P22 109.99(15) . . ?
C21 C22 H22A 109.7 . . ?
P22 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
P22 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C202 C201 Fe2 176.8(2) . . ?
C201 C202 C203 175.9(2) . . ?
C202 C203 C205 109.0(2) . . ?
C202 C203 C204 108.9(2) . . ?
C205 C203 C204 109.8(2) . . ?
C202 C203 C206 110.8(2) . . ?
C205 C203 C206 109.0(2) . . ?
C204 C203 C206 109.3(2) . . ?
C203 C204 H20A 109.5 . . ?
C203 C204 H20B 109.5 . . ?
H20A C204 H20B 109.5 . . ?
C203 C204 H20C 109.5 . . ?
H20A C204 H20C 109.5 . . ?
H20B C204 H20C 109.5 . . ?
C203 C205 H20D 109.5 . . ?
C203 C205 H20E 109.5 . . ?
H20D C205 H20E 109.5 . . ?
C203 C205 H20F 109.5 . . ?
H20D C205 H20F 109.5 . . ?
H20E C205 H20F 109.5 . . ?
C203 C206 H20G 109.5 . . ?
C203 C206 H20H 109.5 . . ?
H20G C206 H20H 109.5 . . ?
C203 C206 H20I 109.5 . . ?
H20G C206 H20I 109.5 . . ?
H20H C206 H20I 109.5 . . ?
C211 P21 C221 100.64(10) . . ?
C211 P21 C21 104.76(10) . . ?
C221 P21 C21 101.93(10) . . ?
C211 P21 Fe2 117.47(7) . . ?
C221 P21 Fe2 121.94(7) . . ?
C21 P21 Fe2 107.93(8) . . ?
C212 C211 C216 117.6(2) . . ?
C212 C211 P21 117.66(18) . . ?
C216 C211 P21 124.62(18) . . ?
C211 C212 C213 121.5(2) . . ?
C211 C212 H212 119.3 . . ?
C213 C212 H212 119.3 . . ?
C214 C213 C212 120.1(2) . . ?
C214 C213 H213 119.9 . . ?
C212 C213 H213 119.9 . . ?
C215 C214 C213 119.0(2) . . ?
C215 C214 H214 120.5 . . ?
C213 C214 H214 120.5 . . ?
C214 C215 C216 120.8(2) . . ?
C214 C215 H215 119.6 . . ?
C216 C215 H215 119.6 . . ?
C211 C216 C215 121.0(2) . . ?
C211 C216 H216 119.5 . . ?
C215 C216 H216 119.5 . . ?
C222 C221 C226 118.5(2) . . ?
C222 C221 P21 120.33(17) . . ?
C226 C221 P21 121.12(17) . . ?
C221 C222 C223 120.8(2) . . ?
C221 C222 H222 119.6 . . ?
C223 C222 H222 119.6 . . ?
C224 C223 C222 119.9(2) . . ?
C224 C223 H223 120.0 . . ?
C222 C223 H223 120.0 . . ?
C225 C224 C223 120.1(2) . . ?
C225 C224 H224 120.0 . . ?
C223 C224 H224 120.0 . . ?
C224 C225 C226 120.1(2) . . ?
C224 C225 H225 120.0 . . ?
C226 C225 H225 120.0 . . ?
C225 C226 C221 120.6(2) . . ?
C225 C226 H226 119.7 . . ?
C221 C226 H226 119.7 . . ?
C241 P22 C231 99.11(10) . . ?
C241 P22 C22 104.97(10) . . ?
C231 P22 C22 104.70(10) . . ?
C241 P22 Fe2 120.32(8) . . ?
C231 P22 Fe2 114.81(7) . . ?
C22 P22 Fe2 111.18(8) . . ?
C232 C231 C236 118.2(2) . . ?
C232 C231 P22 121.04(18) . . ?
C236 C231 P22 120.44(17) . . ?
C231 C232 C233 120.6(2) . . ?
C231 C232 H232 119.7 . . ?
C233 C232 H232 119.7 . . ?
C234 C233 C232 120.5(2) . . ?
C234 C233 H233 119.8 . . ?
C232 C233 H233 119.8 . . ?
C235 C234 C233 119.6(2) . . ?
C235 C234 H234 120.2 . . ?
C233 C234 H234 120.2 . . ?
C234 C235 C236 120.0(2) . . ?
C234 C235 H235 120.0 . . ?
C236 C235 H235 120.0 . . ?
C235 C236 C231 121.1(2) . . ?
C235 C236 H236 119.5 . . ?
C231 C236 H236 119.5 . . ?
C246 C241 C242 118.6(2) . . ?
C246 C241 P22 121.13(17) . . ?
C242 C241 P22 120.10(17) . . ?
C243 C242 C241 120.2(2) . . ?
C243 C242 H242 119.9 . . ?
C241 C242 H242 119.9 . . ?
C244 C243 C242 120.6(2) . . ?
C244 C243 H243 119.7 . . ?
C242 C243 H243 119.7 . . ?
C243 C244 C245 119.6(2) . . ?
C243 C244 H244 120.2 . . ?
C245 C244 H244 120.2 . . ?
C244 C245 C246 120.2(2) . . ?
C244 C245 H245 119.9 . . ?
C246 C245 H245 119.9 . . ?
C245 C246 C241 120.8(2) . . ?
C245 C246 H246 119.6 . . ?
C241 C246 H246 119.6 . . ?
C252 C251 C255 107.3(2) . . ?
C252 C251 Fe2 69.84(13) . . ?
C255 C251 Fe2 69.80(13) . . ?
C252 C251 H251 126.4 . . ?
C255 C251 H251 126.4 . . ?
Fe2 C251 H251 125.6 . . ?
C251 C252 C253 108.7(2) . . ?
C251 C252 Fe2 70.49(13) . . ?
C253 C252 Fe2 70.51(13) . . ?
C251 C252 H252 125.7 . . ?
C253 C252 H252 125.7 . . ?
Fe2 C252 H252 124.9 . . ?
C252 C253 C254 107.2(2) . . ?
C252 C253 Fe2 69.77(13) . . ?
C254 C253 Fe2 69.93(13) . . ?
C252 C253 H253 126.4 . . ?
C254 C253 H253 126.4 . . ?
Fe2 C253 H253 125.5 . . ?
C255 C254 C253 108.3(2) . . ?
C255 C254 Fe2 70.16(13) . . ?
C253 C254 Fe2 70.19(13) . . ?
C255 C254 H254 125.9 . . ?
C253 C254 H254 125.9 . . ?
Fe2 C254 H254 125.4 . . ?
C254 C255 C251 108.6(2) . . ?
C254 C255 Fe2 70.58(13) . . ?
C251 C255 Fe2 70.37(13) . . ?
C254 C255 H255 125.7 . . ?
C251 C255 H255 125.7 . . ?
Fe2 C255 H255 124.9 . . ?
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 C101 1.920(2) . ?
Fe1 C152 2.077(2) . ?
Fe1 C151 2.078(2) . ?
Fe1 C155 2.080(2) . ?
Fe1 C153 2.087(2) . ?
Fe1 C154 2.089(2) . ?
Fe1 P12 2.1472(7) . ?
Fe1 P11 2.1557(7) . ?
C11 C12 1.539(3) . ?
C11 P11 1.865(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 P12 1.845(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C101 C102 1.213(3) . ?
C102 C103 1.483(3) . ?
C103 C104 1.520(4) . ?
C103 C106 1.523(4) . ?
C103 C105 1.540(4) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
P11 C121 1.838(2) . ?
P11 C111 1.847(2) . ?
C111 C112 1.389(3) . ?
C111 C116 1.395(3) . ?
C112 C113 1.399(3) . ?
C112 H112 0.9500 . ?
C113 C114 1.377(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.386(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.391(4) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.391(3) . ?
C121 C126 1.397(3) . ?
C122 C123 1.385(4) . ?
C122 H122 0.9500 . ?
C123 C124 1.382(4) . ?
C123 H123 0.9500 . ?
C124 C125 1.383(4) . ?
C124 H124 0.9500 . ?
C125 C126 1.389(3) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
P12 C141 1.825(2) . ?
P12 C131 1.843(2) . ?
C131 C132 1.390(3) . ?
C131 C136 1.401(3) . ?
C132 C133 1.387(3) . ?
C132 H132 0.9500 . ?
C133 C134 1.382(4) . ?
C133 H133 0.9500 . ?
C134 C135 1.382(4) . ?
C134 H134 0.9500 . ?
C135 C136 1.385(3) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C146 1.393(3) . ?
C141 C142 1.397(3) . ?
C142 C143 1.388(4) . ?
C142 H142 0.9500 . ?
C143 C144 1.381(4) . ?
C143 H143 0.9500 . ?
C144 C145 1.375(4) . ?
C144 H144 0.9500 . ?
C145 C146 1.385(3) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C151 C152 1.417(4) . ?
C151 C155 1.421(4) . ?
C151 H151 0.9500 . ?
C152 C153 1.396(4) . ?
C152 H152 0.9500 . ?
C153 C154 1.425(3) . ?
C153 H153 0.9500 . ?
C154 C155 1.408(3) . ?
C154 H154 0.9500 . ?
C155 H155 0.9500 . ?
Fe2 C201 1.911(2) . ?
Fe2 C252 2.081(2) . ?
Fe2 C255 2.082(2) . ?
Fe2 C254 2.087(2) . ?
Fe2 C251 2.089(2) . ?
Fe2 C253 2.090(2) . ?
Fe2 P22 2.1431(7) . ?
Fe2 P21 2.1551(6) . ?
C21 C22 1.533(3) . ?
C21 P21 1.851(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 P22 1.863(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C201 C202 1.212(3) . ?
C202 C203 1.480(3) . ?
C203 C205 1.529(3) . ?
C203 C204 1.531(3) . ?
C203 C206 1.534(3) . ?
C204 H20A 0.9800 . ?
C204 H20B 0.9800 . ?
C204 H20C 0.9800 . ?
C205 H20D 0.9800 . ?
C205 H20E 0.9800 . ?
C205 H20F 0.9800 . ?
C206 H20G 0.9800 . ?
C206 H20H 0.9800 . ?
C206 H20I 0.9800 . ?
P21 C211 1.829(2) . ?
P21 C221 1.842(2) . ?
C211 C212 1.383(3) . ?
C211 C216 1.387(3) . ?
C212 C213 1.388(4) . ?
C212 H212 0.9500 . ?
C213 C214 1.381(4) . ?
C213 H213 0.9500 . ?
C214 C215 1.371(3) . ?
C214 H214 0.9500 . ?
C215 C216 1.388(3) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C222 1.391(3) . ?
C221 C226 1.403(3) . ?
C222 C223 1.395(3) . ?
C222 H222 0.9500 . ?
C223 C224 1.386(3) . ?
C223 H223 0.9500 . ?
C224 C225 1.385(3) . ?
C224 H224 0.9500 . ?
C225 C226 1.391(3) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
P22 C241 1.833(2) . ?
P22 C231 1.838(2) . ?
C231 C232 1.389(3) . ?
C231 C236 1.396(3) . ?
C232 C233 1.392(3) . ?
C232 H232 0.9500 . ?
C233 C234 1.383(4) . ?
C233 H233 0.9500 . ?
C234 C235 1.381(4) . ?
C234 H234 0.9500 . ?
C235 C236 1.388(3) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C241 C246 1.391(3) . ?
C241 C242 1.405(3) . ?
C242 C243 1.389(3) . ?
C242 H242 0.9500 . ?
C243 C244 1.382(4) . ?
C243 H243 0.9500 . ?
C244 C245 1.385(4) . ?
C244 H244 0.9500 . ?
C245 C246 1.391(3) . ?
C245 H245 0.9500 . ?
C246 H246 0.9500 . ?
C251 C252 1.415(3) . ?
C251 C255 1.421(3) . ?
C251 H251 0.9500 . ?
C252 C253 1.417(3) . ?
C252 H252 0.9500 . ?
C253 C254 1.425(3) . ?
C253 H253 0.9500 . ?
C254 C255 1.401(3) . ?
C254 H254 0.9500 . ?
C255 H255 0.9500 . ?
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
P11 C11 C12 P12 -38.4(2) . . . . ?
C12 C11 P11 C121 142.07(17) . . . . ?
C12 C11 P11 C111 -114.62(17) . . . . ?
C12 C11 P11 Fe1 17.47(18) . . . . ?
C121 P11 C111 C112 -126.9(2) . . . . ?
C11 P11 C111 C112 125.1(2) . . . . ?
Fe1 P11 C111 C112 0.0(2) . . . . ?
C121 P11 C111 C116 49.7(2) . . . . ?
C11 P11 C111 C116 -58.4(2) . . . . ?
Fe1 P11 C111 C116 176.54(16) . . . . ?
C116 C111 C112 C113 -0.9(4) . . . . ?
P11 C111 C112 C113 175.75(19) . . . . ?
C111 C112 C113 C114 0.1(4) . . . . ?
C112 C113 C114 C115 0.6(4) . . . . ?
C113 C114 C115 C116 -0.4(4) . . . . ?
C114 C115 C116 C111 -0.4(4) . . . . ?
C112 C111 C116 C115 1.0(4) . . . . ?
P11 C111 C116 C115 -175.6(2) . . . . ?
C111 P11 C121 C122 39.3(2) . . . . ?
C11 P11 C121 C122 146.0(2) . . . . ?
Fe1 P11 C121 C122 -92.2(2) . . . . ?
C111 P11 C121 C126 -146.7(2) . . . . ?
C11 P11 C121 C126 -40.0(2) . . . . ?
Fe1 P11 C121 C126 81.9(2) . . . . ?
C126 C121 C122 C123 0.2(4) . . . . ?
P11 C121 C122 C123 174.5(2) . . . . ?
C121 C122 C123 C124 0.5(4) . . . . ?
C122 C123 C124 C125 -0.7(4) . . . . ?
C123 C124 C125 C126 0.1(4) . . . . ?
C124 C125 C126 C121 0.7(4) . . . . ?
C122 C121 C126 C125 -0.8(3) . . . . ?
P11 C121 C126 C125 -174.94(18) . . . . ?
C11 C12 P12 C141 172.31(16) . . . . ?
C11 C12 P12 C131 -83.89(17) . . . . ?
C11 C12 P12 Fe1 45.50(17) . . . . ?
C141 P12 C131 C132 -138.22(19) . . . . ?
C12 P12 C131 C132 113.0(2) . . . . ?
Fe1 P12 C131 C132 -7.0(2) . . . . ?
C141 P12 C131 C136 42.4(2) . . . . ?
C12 P12 C131 C136 -66.5(2) . . . . ?
Fe1 P12 C131 C136 173.60(16) . . . . ?
C136 C131 C132 C133 -0.6(3) . . . . ?
P12 C131 C132 C133 179.92(18) . . . . ?
C131 C132 C133 C134 0.3(4) . . . . ?
C132 C133 C134 C135 0.5(4) . . . . ?
C133 C134 C135 C136 -0.9(4) . . . . ?
C134 C135 C136 C131 0.5(4) . . . . ?
C132 C131 C136 C135 0.3(3) . . . . ?
P12 C131 C136 C135 179.70(18) . . . . ?
C131 P12 C141 C146 -110.3(2) . . . . ?
C12 P12 C141 C146 -4.8(2) . . . . ?
Fe1 P12 C141 C146 115.9(2) . . . . ?
C131 P12 C141 C142 70.5(2) . . . . ?
C12 P12 C141 C142 175.98(19) . . . . ?
Fe1 P12 C141 C142 -63.4(2) . . . . ?
C146 C141 C142 C143 -1.2(4) . . . . ?
P12 C141 C142 C143 178.1(2) . . . . ?
C141 C142 C143 C144 0.2(4) . . . . ?
C142 C143 C144 C145 1.0(4) . . . . ?
C143 C144 C145 C146 -1.1(4) . . . . ?
C144 C145 C146 C141 0.0(4) . . . . ?
C142 C141 C146 C145 1.2(4) . . . . ?
P12 C141 C146 C145 -178.07(19) . . . . ?
C155 C151 C152 C153 0.6(3) . . . . ?
Fe1 C151 C152 C153 -60.32(17) . . . . ?
C155 C151 C152 Fe1 60.87(16) . . . . ?
C151 C152 C153 C154 -0.2(3) . . . . ?
Fe1 C152 C153 C154 -60.04(16) . . . . ?
C151 C152 C153 Fe1 59.89(17) . . . . ?
C152 C153 C154 C155 -0.3(3) . . . . ?
Fe1 C153 C154 C155 -60.29(16) . . . . ?
C152 C153 C154 Fe1 59.98(17) . . . . ?
C153 C154 C155 C151 0.7(3) . . . . ?
Fe1 C154 C155 C151 -59.67(16) . . . . ?
C153 C154 C155 Fe1 60.33(16) . . . . ?
C152 C151 C155 C154 -0.7(3) . . . . ?
Fe1 C151 C155 C154 60.07(16) . . . . ?
C152 C151 C155 Fe1 -60.82(16) . . . . ?
P21 C21 C22 P22 36.17(19) . . . . ?
C22 C21 P21 C211 -169.15(15) . . . . ?
C22 C21 P21 C221 86.32(17) . . . . ?
C22 C21 P21 Fe2 -43.23(16) . . . . ?
C221 P21 C211 C212 -76.5(2) . . . . ?
C21 P21 C211 C212 177.98(19) . . . . ?
Fe2 P21 C211 C212 58.2(2) . . . . ?
C221 P21 C211 C216 107.6(2) . . . . ?
C21 P21 C211 C216 2.1(2) . . . . ?
Fe2 P21 C211 C216 -117.60(19) . . . . ?
C216 C211 C212 C213 0.7(4) . . . . ?
P21 C211 C212 C213 -175.5(2) . . . . ?
C211 C212 C213 C214 0.2(5) . . . . ?
C212 C213 C214 C215 -0.7(4) . . . . ?
C213 C214 C215 C216 0.4(4) . . . . ?
C212 C211 C216 C215 -1.0(4) . . . . ?
P21 C211 C216 C215 174.85(19) . . . . ?
C214 C215 C216 C211 0.5(4) . . . . ?
C211 P21 C221 C222 133.59(19) . . . . ?
C21 P21 C221 C222 -118.67(19) . . . . ?
Fe2 P21 C221 C222 1.5(2) . . . . ?
C211 P21 C221 C226 -47.5(2) . . . . ?
C21 P21 C221 C226 60.2(2) . . . . ?
Fe2 P21 C221 C226 -179.62(15) . . . . ?
C226 C221 C222 C223 -0.2(3) . . . . ?
P21 C221 C222 C223 178.68(18) . . . . ?
C221 C222 C223 C224 -0.7(4) . . . . ?
C222 C223 C224 C225 1.1(4) . . . . ?
C223 C224 C225 C226 -0.6(4) . . . . ?
C224 C225 C226 C221 -0.4(4) . . . . ?
C222 C221 C226 C225 0.8(3) . . . . ?
P21 C221 C226 C225 -178.13(18) . . . . ?
C21 C22 P22 C241 115.55(16) . . . . ?
C21 C22 P22 C231 -140.58(16) . . . . ?
C21 C22 P22 Fe2 -16.05(18) . . . . ?
C241 P22 C231 C232 152.69(19) . . . . ?
C22 P22 C231 C232 44.5(2) . . . . ?
Fe2 P22 C231 C232 -77.72(19) . . . . ?
C241 P22 C231 C236 -33.7(2) . . . . ?
C22 P22 C231 C236 -141.89(19) . . . . ?
Fe2 P22 C231 C236 95.92(19) . . . . ?
C236 C231 C232 C233 1.4(3) . . . . ?
P22 C231 C232 C233 175.23(18) . . . . ?
C231 C232 C233 C234 -1.2(4) . . . . ?
C232 C233 C234 C235 -0.2(4) . . . . ?
C233 C234 C235 C236 1.4(4) . . . . ?
C234 C235 C236 C231 -1.1(4) . . . . ?
C232 C231 C236 C235 -0.3(3) . . . . ?
P22 C231 C236 C235 -174.11(19) . . . . ?
C231 P22 C241 C246 -53.2(2) . . . . ?
C22 P22 C241 C246 54.8(2) . . . . ?
Fe2 P22 C241 C246 -179.04(16) . . . . ?
C231 P22 C241 C242 121.34(19) . . . . ?
C22 P22 C241 C242 -130.67(19) . . . . ?
Fe2 P22 C241 C242 -4.5(2) . . . . ?
C246 C241 C242 C243 1.3(3) . . . . ?
P22 C241 C242 C243 -173.33(19) . . . . ?
C241 C242 C243 C244 0.0(4) . . . . ?
C242 C243 C244 C245 -1.2(4) . . . . ?
C243 C244 C245 C246 1.2(4) . . . . ?
C244 C245 C246 C241 0.1(4) . . . . ?
C242 C241 C246 C245 -1.4(3) . . . . ?
P22 C241 C246 C245 173.23(18) . . . . ?
C255 C251 C252 C253 -0.4(3) . . . . ?
Fe2 C251 C252 C253 -60.45(16) . . . . ?
C255 C251 C252 Fe2 60.05(15) . . . . ?
C251 C252 C253 C254 0.2(3) . . . . ?
Fe2 C252 C253 C254 -60.21(16) . . . . ?
C251 C252 C253 Fe2 60.43(16) . . . . ?
C252 C253 C254 C255 0.0(3) . . . . ?
Fe2 C253 C254 C255 -60.07(16) . . . . ?
C252 C253 C254 Fe2 60.10(15) . . . . ?
C253 C254 C255 C251 -0.3(3) . . . . ?
Fe2 C254 C255 C251 -60.37(16) . . . . ?
C253 C254 C255 Fe2 60.09(16) . . . . ?
C252 C251 C255 C254 0.4(3) . . . . ?
Fe2 C251 C255 C254 60.50(16) . . . . ?
C252 C251 C255 Fe2 -60.08(16) . . . . ?
