#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:03:12 +0200 (lun 06 de sep de 2021) $
#$Revision: 268868 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/98/7059876.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_7059876
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         'C39 H34 Fe P2'
_chemical_formula_sum            'C39 H34 Fe P2'
_chemical_formula_weight         620.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 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                90
_cell_angle_beta                 100.680(4)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   39.5527(15)
_cell_length_b                   9.5048(4)
_cell_length_c                   33.7838(16)
_cell_measurement_reflns_used    3016
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.576
_cell_measurement_theta_min      3.796
_cell_volume                     12480.7(9)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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      0.0141528
_diffrn_orient_matrix_UB_12      0.0345519
_diffrn_orient_matrix_UB_13      -0.0383887
_diffrn_orient_matrix_UB_21      0.0362991
_diffrn_orient_matrix_UB_22      -0.0441752
_diffrn_orient_matrix_UB_23      0.0213559
_diffrn_orient_matrix_UB_31      -0.0073005
_diffrn_orient_matrix_UB_32      -0.1521036
_diffrn_orient_matrix_UB_33      -0.0149172
_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  0.1525
_diffrn_reflns_av_unetI/netI     0.1588
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            64691
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.499
_diffrn_reflns_theta_max         67.499
_diffrn_reflns_theta_min         3.809
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.037
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.94150
_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    1.321
_exptl_crystal_description       needle
_exptl_crystal_F_000             5184
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.028
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1513
_refine_ls_number_reflns         22211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1405
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0250P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1508
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12161
_reflns_number_total             22211
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03093g2.cif
_cod_data_source_block           dph111
_cod_depositor_comments
'Adding full bibliography for 7059874--7059882.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7059876
_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   0.463
_shelx_estimated_absorpt_t_max   0.924
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.18034(2) 1.24071(9) 0.18710(3) 0.0218(2) Uani 1 1 d . . . . .
P11 P 0.13102(4) 1.13689(15) 0.17394(4) 0.0227(3) Uani 1 1 d . . . . .
P12 P 0.18741(4) 1.13980(15) 0.24540(4) 0.0223(3) Uani 1 1 d . . . . .
C11 C 0.11649(14) 1.1002(6) 0.22159(16) 0.0234(13) Uani 1 1 d . . . . .
H11A H 0.104861 1.184435 0.229939 0.028 Uiso 1 1 calc R U . . .
H11B H 0.099664 1.022046 0.217565 0.028 Uiso 1 1 calc R U . . .
C12 C 0.14655(14) 1.0611(6) 0.25440(17) 0.0280(14) Uani 1 1 d . . . . .
H12A H 0.148903 0.957452 0.255626 0.034 Uiso 1 1 calc R U . . .
H12B H 0.141959 1.094007 0.280700 0.034 Uiso 1 1 calc R U . . .
C101 C 0.15578(14) 1.3820(6) 0.21027(17) 0.0249(13) Uani 1 1 d . . . . .
C102 C 0.13866(15) 1.4647(6) 0.22506(17) 0.0272(13) Uani 1 1 d . . . . .
C103 C 0.11608(15) 1.5633(6) 0.23962(18) 0.0293(14) Uani 1 1 d . . . . .
C104 C 0.12873(19) 1.6590(7) 0.2704(2) 0.0404(17) Uani 1 1 d . . . . .
H102 H 0.152469 1.657288 0.282242 0.048 Uiso 1 1 calc R U . . .
C105 C 0.1072(2) 1.7563(7) 0.2839(2) 0.055(2) Uani 1 1 d . . . . .
H103 H 0.116184 1.821471 0.304495 0.066 Uiso 1 1 calc R U . . .
C106 C 0.0729(3) 1.7569(9) 0.2671(3) 0.068(3) Uani 1 1 d . . . . .
H104 H 0.058010 1.821742 0.276685 0.081 Uiso 1 1 calc R U . . .
C107 C 0.0596(2) 1.6643(9) 0.2364(3) 0.067(3) Uani 1 1 d . . . . .
H105 H 0.035858 1.667200 0.224616 0.080 Uiso 1 1 calc R U . . .
C108 C 0.08131(16) 1.5671(8) 0.2231(2) 0.0416(17) Uani 1 1 d . . . . .
H106 H 0.072181 1.502638 0.202343 0.050 Uiso 1 1 calc R U . . .
C111 C 0.09414(14) 1.2277(6) 0.14410(17) 0.0229(13) Uani 1 1 d . . . . .
C112 C 0.09862(15) 1.3475(6) 0.12188(17) 0.0251(13) Uani 1 1 d . . . . .
H112 H 0.120977 1.385655 0.123025 0.030 Uiso 1 1 calc R U . . .
C113 C 0.07028(14) 1.4113(6) 0.09797(18) 0.0282(14) Uani 1 1 d . . . . .
H113 H 0.073494 1.491155 0.082180 0.034 Uiso 1 1 calc R U . . .
C114 C 0.03750(15) 1.3592(6) 0.09707(18) 0.0302(14) Uani 1 1 d . . . . .
H114 H 0.018254 1.403094 0.080739 0.036 Uiso 1 1 calc R U . . .
C115 C 0.03289(15) 1.2435(6) 0.11992(19) 0.0316(14) Uani 1 1 d . . . . .
H115 H 0.010340 1.208690 0.119701 0.038 Uiso 1 1 calc R U . . .
C116 C 0.06082(15) 1.1773(6) 0.14322(18) 0.0297(14) Uani 1 1 d . . . . .
H116 H 0.057323 1.097106 0.158746 0.036 Uiso 1 1 calc R U . . .
C121 C 0.12925(13) 0.9672(6) 0.14720(16) 0.0234(13) Uani 1 1 d . . . . .
C122 C 0.13260(14) 0.9685(6) 0.10654(17) 0.0283(14) Uani 1 1 d . . . . .
H122 H 0.133359 1.055700 0.092988 0.034 Uiso 1 1 calc R U . . .
C123 C 0.13481(15) 0.8428(7) 0.08589(19) 0.0328(15) Uani 1 1 d . . . . .
H123 H 0.137004 0.844256 0.058363 0.039 Uiso 1 1 calc R U . . .
C124 C 0.13380(14) 0.7151(6) 0.10586(19) 0.0310(15) Uani 1 1 d . . . . .
H124 H 0.136097 0.629374 0.092143 0.037 Uiso 1 1 calc R U . . .
C125 C 0.12945(15) 0.7124(6) 0.14557(18) 0.0328(15) Uani 1 1 d . . . . .
H125 H 0.128097 0.625079 0.158883 0.039 Uiso 1 1 calc R U . . .
C126 C 0.12705(14) 0.8393(6) 0.16604(17) 0.0251(13) Uani 1 1 d . . . . .
H126 H 0.123875 0.837353 0.193232 0.030 Uiso 1 1 calc R U . . .
C131 C 0.21782(14) 0.9911(6) 0.25437(16) 0.0243(13) Uani 1 1 d . . . . .
C132 C 0.20782(15) 0.8580(6) 0.23861(18) 0.0304(14) Uani 1 1 d . . . . .
H132 H 0.185201 0.845452 0.223651 0.037 Uiso 1 1 calc R U . . .
C133 C 0.22990(16) 0.7448(7) 0.24424(18) 0.0334(14) Uani 1 1 d . . . . .
H133 H 0.222143 0.655490 0.233664 0.040 Uiso 1 1 calc R U . . .
C134 C 0.26338(15) 0.7598(7) 0.26518(17) 0.0306(14) Uani 1 1 d . . . . .
H134 H 0.278598 0.681626 0.269384 0.037 Uiso 1 1 calc R U . . .
C135 C 0.27403(16) 0.8928(7) 0.27987(18) 0.0324(15) Uani 1 1 d . . . . .
H135 H 0.297068 0.906186 0.293484 0.039 Uiso 1 1 calc R U . . .
C136 C 0.25148(13) 1.0057(6) 0.27488(16) 0.0243(13) Uani 1 1 d . . . . .
H136 H 0.259182 1.094760 0.285702 0.029 Uiso 1 1 calc R U . . .
C141 C 0.20350(14) 1.2464(6) 0.29068(16) 0.0255(13) Uani 1 1 d . . . . .
C142 C 0.19641(16) 1.2122(7) 0.32829(18) 0.0327(15) Uani 1 1 d . . . . .
H142 H 0.181411 1.136053 0.330843 0.039 Uiso 1 1 calc R U . . .
C143 C 0.21104(16) 1.2882(7) 0.36200(19) 0.0357(16) Uani 1 1 d . . . . .
H143 H 0.205289 1.266168 0.387375 0.043 Uiso 1 1 calc R U . . .
C144 C 0.23372(15) 1.3948(7) 0.35922(19) 0.0336(15) Uani 1 1 d . . . . .
H144 H 0.244412 1.443772 0.382747 0.040 Uiso 1 1 calc R U . . .
C145 C 0.24105(16) 1.4310(7) 0.32213(19) 0.0368(16) Uani 1 1 d . . . . .
H145 H 0.256648 1.505466 0.320010 0.044 Uiso 1 1 calc R U . . .
C146 C 0.22532(15) 1.3574(7) 0.28758(19) 0.0323(15) Uani 1 1 d . . . . .
H146 H 0.229743 1.384079 0.261920 0.039 Uiso 1 1 calc R U . . .
C151 C 0.19733(14) 1.3798(7) 0.14597(17) 0.0298(14) Uani 1 1 d . . . . .
H151 H 0.187553 1.468843 0.137812 0.036 Uiso 1 1 calc R U . . .
C152 C 0.18769(14) 1.2494(7) 0.12708(17) 0.0296(14) Uani 1 1 d . . . . .
H152 H 0.170188 1.236037 0.104016 0.035 Uiso 1 1 calc R U . . .
C153 C 0.20843(14) 1.1420(7) 0.14822(17) 0.0287(14) Uani 1 1 d . . . . .
H153 H 0.207344 1.044603 0.141852 0.034 Uiso 1 1 calc R U . . .
C154 C 0.23109(15) 1.2064(6) 0.18062(18) 0.0289(14) Uani 1 1 d . . . . .
H154 H 0.247897 1.159408 0.199833 0.035 Uiso 1 1 calc R U . . .
C155 C 0.22427(14) 1.3540(7) 0.17935(17) 0.0289(14) Uani 1 1 d . . . . .
H155 H 0.235675 1.422545 0.197528 0.035 Uiso 1 1 calc R U . . .
Fe2 Fe 0.38244(2) 0.92092(9) 0.16041(3) 0.0204(2) Uani 1 1 d . . . . .
P21 P 0.40111(4) 1.02338(15) 0.21672(4) 0.0217(3) Uani 1 1 d . . . . .
P22 P 0.33427(4) 1.02425(15) 0.16081(4) 0.0216(3) Uani 1 1 d . . . . .
C21 C 0.36471(14) 1.0514(6) 0.24356(17) 0.0277(14) Uani 1 1 d . . . . .
H21A H 0.362720 0.969488 0.261083 0.033 Uiso 1 1 calc R U . . .
H21B H 0.369210 1.135899 0.260868 0.033 Uiso 1 1 calc R U . . .
C22 C 0.33059(14) 1.0708(6) 0.21320(16) 0.0267(13) Uani 1 1 d . . . . .
H22A H 0.323144 1.170093 0.213865 0.032 Uiso 1 1 calc R U . . .
H22B H 0.312635 1.011341 0.221625 0.032 Uiso 1 1 calc R U . . .
C201 C 0.36473(14) 0.7850(6) 0.19196(16) 0.0231(13) Uani 1 1 d . . . . .
C202 C 0.35336(15) 0.6980(6) 0.21255(17) 0.0270(13) Uani 1 1 d . . . . .
C203 C 0.34140(14) 0.5960(6) 0.23853(16) 0.0209(12) Uani 1 1 d . . . . .
C204 C 0.31606(14) 0.4959(6) 0.22381(17) 0.0243(13) Uani 1 1 d . . . . .
H202 H 0.306414 0.493520 0.195891 0.029 Uiso 1 1 calc R U . . .
C205 C 0.30502(15) 0.4007(6) 0.24979(18) 0.0285(14) Uani 1 1 d . . . . .
H203 H 0.287187 0.335936 0.239741 0.034 Uiso 1 1 calc R U . . .
C206 C 0.31975(14) 0.3993(6) 0.29010(17) 0.0275(14) Uani 1 1 d . . . . .
H204 H 0.312657 0.331301 0.307489 0.033 Uiso 1 1 calc R U . . .
C207 C 0.34452(15) 0.4953(7) 0.30512(18) 0.0335(15) Uani 1 1 d . . . . .
H205 H 0.354090 0.495796 0.333071 0.040 Uiso 1 1 calc R U . . .
C208 C 0.35574(15) 0.5922(6) 0.27968(17) 0.0275(14) Uani 1 1 d . . . . .
H206 H 0.373392 0.656993 0.290312 0.033 Uiso 1 1 calc R U . . .
C211 C 0.43322(14) 0.9360(6) 0.25477(17) 0.0231(13) Uani 1 1 d . . . . .
C212 C 0.44132(14) 0.7957(6) 0.25030(18) 0.0265(13) Uani 1 1 d . . . . .
H212 H 0.430409 0.745432 0.227115 0.032 Uiso 1 1 calc R U . . .
C213 C 0.46539(14) 0.7272(6) 0.27954(17) 0.0276(14) Uani 1 1 d . . . . .
H213 H 0.470963 0.631335 0.276079 0.033 Uiso 1 1 calc R U . . .
C214 C 0.48105(14) 0.7999(6) 0.31359(18) 0.0272(14) Uani 1 1 d . . . . .
H214 H 0.497042 0.753459 0.333836 0.033 Uiso 1 1 calc R U . . .
C215 C 0.47327(15) 0.9418(6) 0.31806(17) 0.0298(14) Uani 1 1 d . . . . .
H215 H 0.484413 0.992278 0.341098 0.036 Uiso 1 1 calc R U . . .
C216 C 0.44958(14) 1.0087(6) 0.28929(16) 0.0257(13) Uani 1 1 d . . . . .
H216 H 0.444221 1.104843 0.292761 0.031 Uiso 1 1 calc R U . . .
C221 C 0.42207(14) 1.1936(6) 0.21490(17) 0.0240(13) Uani 1 1 d . . . . .
C222 C 0.45492(14) 1.1992(6) 0.20562(18) 0.0272(14) Uani 1 1 d . . . . .
H222 H 0.466946 1.114117 0.203122 0.033 Uiso 1 1 calc R U . . .
C223 C 0.47034(16) 1.3262(7) 0.19998(19) 0.0367(16) Uani 1 1 d . . . . .
H223 H 0.492843 1.327835 0.193893 0.044 Uiso 1 1 calc R U . . .
C224 C 0.45286(16) 1.4522(7) 0.20321(19) 0.0347(15) Uani 1 1 d . . . . .
H224 H 0.463336 1.539496 0.199000 0.042 Uiso 1 1 calc R U . . .
C225 C 0.42033(16) 1.4495(7) 0.21253(19) 0.0347(15) Uani 1 1 d . . . . .
H225 H 0.408324 1.534952 0.214646 0.042 Uiso 1 1 calc R U . . .
C226 C 0.40530(15) 1.3224(6) 0.21878(17) 0.0275(14) Uani 1 1 d . . . . .
H226 H 0.383145 1.321587 0.225861 0.033 Uiso 1 1 calc R U . . .
C231 C 0.32514(14) 1.1958(6) 0.13592(17) 0.0227(13) Uani 1 1 d . . . . .
C232 C 0.35248(15) 1.2858(6) 0.13259(17) 0.0275(14) Uani 1 1 d . . . . .
H232 H 0.375416 1.251601 0.138976 0.033 Uiso 1 1 calc R U . . .
C233 C 0.34653(15) 1.4252(6) 0.11999(18) 0.0301(14) Uani 1 1 d . . . . .
H233 H 0.365390 1.485474 0.118426 0.036 Uiso 1 1 calc R U . . .
C234 C 0.31330(15) 1.4753(6) 0.10983(17) 0.0293(14) Uani 1 1 d . . . . .
H234 H 0.309200 1.570223 0.101522 0.035 Uiso 1 1 calc R U . . .
C235 C 0.28584(15) 1.3856(6) 0.11186(17) 0.0284(14) Uani 1 1 d . . . . .
H235 H 0.262923 1.419161 0.104348 0.034 Uiso 1 1 calc R U . . .
C236 C 0.29166(15) 1.2471(6) 0.12482(17) 0.0292(14) Uani 1 1 d . . . . .
H236 H 0.272694 1.187002 0.126101 0.035 Uiso 1 1 calc R U . . .
C241 C 0.29617(13) 0.9226(6) 0.13877(17) 0.0233(13) Uani 1 1 d . . . . .
C242 C 0.28816(16) 0.9138(7) 0.09692(19) 0.0339(15) Uani 1 1 d . . . . .
H242 H 0.301373 0.965469 0.081126 0.041 Uiso 1 1 calc R U . . .
C243 C 0.26113(16) 0.8304(7) 0.0780(2) 0.0367(16) Uani 1 1 d . . . . .
H243 H 0.255999 0.825402 0.049443 0.044 Uiso 1 1 calc R U . . .
C244 C 0.24146(16) 0.7542(7) 0.1007(2) 0.0375(16) Uani 1 1 d . . . . .
H244 H 0.222899 0.697211 0.087882 0.045 Uiso 1 1 calc R U . . .
C245 C 0.24945(15) 0.7627(7) 0.1426(2) 0.0364(16) Uani 1 1 d . . . . .
H245 H 0.236100 0.711439 0.158294 0.044 Uiso 1 1 calc R U . . .
C246 C 0.27672(15) 0.8452(7) 0.16160(19) 0.0339(15) Uani 1 1 d . . . . .
H246 H 0.282106 0.848918 0.190182 0.041 Uiso 1 1 calc R U . . .
C251 C 0.40880(15) 0.7692(7) 0.13332(17) 0.0303(14) Uani 1 1 d . . . . .
H251 H 0.413700 0.676238 0.142998 0.036 Uiso 1 1 calc R U . . .
C252 C 0.43019(15) 0.8856(6) 0.14351(18) 0.0308(14) Uani 1 1 d . . . . .
H252 H 0.451890 0.885915 0.161160 0.037 Uiso 1 1 calc R U . . .
C253 C 0.41338(15) 1.0041(7) 0.12243(17) 0.0299(14) Uani 1 1 d . . . . .
H253 H 0.422042 1.097530 0.123406 0.036 Uiso 1 1 calc R U . . .
C254 C 0.38172(15) 0.9582(7) 0.09998(17) 0.0301(14) Uani 1 1 d . . . . .
H254 H 0.365220 1.015645 0.083394 0.036 Uiso 1 1 calc R U . . .
C255 C 0.37863(16) 0.8111(6) 0.10634(17) 0.0297(14) Uani 1 1 d . . . . .
H255 H 0.359972 0.752406 0.094750 0.036 Uiso 1 1 calc R U . . .
Fe3 Fe 0.36825(2) 1.00103(9) 0.41009(3) 0.0207(2) Uani 1 1 d . . . . .
P31 P 0.41544(4) 1.11959(15) 0.42805(4) 0.0219(3) Uani 1 1 d . . . . .
C31 C 0.42009(16) 1.1740(7) 0.48148(17) 0.0367(16) Uani 1 1 d . . . . .
H31A H 0.441969 1.136060 0.496781 0.044 Uiso 1 1 calc R U . . .
H31B H 0.421312 1.277920 0.483071 0.044 Uiso 1 1 calc R U . . .
C32 C 0.39065(14) 1.1234(7) 0.50083(17) 0.0282(14) Uani 1 1 d . . . . .
H32A H 0.385586 1.194271 0.520413 0.034 Uiso 1 1 calc R U . . .
H32B H 0.397086 1.034310 0.515457 0.034 Uiso 1 1 calc R U . . .
P33 P 0.35223(4) 1.09560(16) 0.46133(4) 0.0236(3) Uani 1 1 d . . . . .
C301 C 0.38817(13) 0.8616(6) 0.44739(17) 0.0198(12) Uani 1 1 d . . . . .
C302 C 0.40093(14) 0.7710(6) 0.47088(17) 0.0276(14) Uani 1 1 d . . . . .
C303 C 0.41666(14) 0.6651(6) 0.49952(17) 0.0251(13) Uani 1 1 d . . . . .
C304 C 0.39625(15) 0.5864(6) 0.52123(18) 0.0300(14) Uani 1 1 d . . . . .
H302 H 0.372038 0.600016 0.516299 0.036 Uiso 1 1 calc R U . . .
C305 C 0.41093(16) 0.4899(7) 0.54954(19) 0.0356(15) Uani 1 1 d . . . . .
H303 H 0.396753 0.437273 0.563939 0.043 Uiso 1 1 calc R U . . .
C306 C 0.44612(16) 0.4686(6) 0.55729(19) 0.0340(15) Uani 1 1 d . . . . .
H304 H 0.456257 0.403706 0.577423 0.041 Uiso 1 1 calc R U . . .
C307 C 0.46649(16) 0.5436(6) 0.53516(19) 0.0324(15) Uani 1 1 d . . . . .
H305 H 0.490640 0.528342 0.539724 0.039 Uiso 1 1 calc R U . . .
C308 C 0.45167(14) 0.6403(6) 0.50657(17) 0.0281(13) Uani 1 1 d . . . . .
H306 H 0.465788 0.690422 0.491530 0.034 Uiso 1 1 calc R U . . .
C311 C 0.45686(15) 1.0371(6) 0.42695(17) 0.0266(13) Uani 1 1 d . . . . .
C312 C 0.45878(14) 0.8957(6) 0.41644(16) 0.0228(13) Uani 1 1 d . . . . .
H312 H 0.438264 0.842914 0.408315 0.027 Uiso 1 1 calc R U . . .
C313 C 0.49057(15) 0.8317(6) 0.41781(17) 0.0281(14) Uani 1 1 d . . . . .
H313 H 0.491562 0.735197 0.410776 0.034 Uiso 1 1 calc R U . . .
C314 C 0.52045(15) 0.9058(6) 0.42915(17) 0.0297(14) Uani 1 1 d . . . . .
H314 H 0.542028 0.860678 0.430214 0.036 Uiso 1 1 calc R U . . .
C315 C 0.51913(15) 1.0456(7) 0.43900(19) 0.0351(16) Uani 1 1 d . . . . .
H315 H 0.539843 1.097554 0.446496 0.042 Uiso 1 1 calc R U . . .
C316 C 0.48769(15) 1.1111(7) 0.4380(2) 0.0373(16) Uani 1 1 d . . . . .
H316 H 0.487082 1.207753 0.445020 0.045 Uiso 1 1 calc R U . . .
C321 C 0.42091(14) 1.2839(6) 0.40119(16) 0.0243(13) Uani 1 1 d . . . . .
C322 C 0.43032(15) 1.2726(7) 0.36375(18) 0.0334(15) Uani 1 1 d . . . . .
H322 H 0.433855 1.182401 0.353119 0.040 Uiso 1 1 calc R U . . .
C323 C 0.43461(17) 1.3923(7) 0.3418(2) 0.0405(17) Uani 1 1 d . . . . .
H323 H 0.440352 1.383435 0.315799 0.049 Uiso 1 1 calc R U . . .
C324 C 0.43059(16) 1.5243(7) 0.3573(2) 0.0397(17) Uani 1 1 d . . . . .
H324 H 0.434496 1.606132 0.342654 0.048 Uiso 1 1 calc R U . . .
C325 C 0.42091(16) 1.5361(7) 0.3941(2) 0.0404(17) Uani 1 1 d . . . . .
H325 H 0.417633 1.626726 0.404582 0.048 Uiso 1 1 calc R U . . .
C326 C 0.41578(14) 1.4159(6) 0.4164(2) 0.0311(14) Uani 1 1 d . . . . .
H326 H 0.408833 1.425117 0.441701 0.037 Uiso 1 1 calc R U . . .
C331 C 0.33251(14) 1.2712(6) 0.45762(17) 0.0262(13) Uani 1 1 d . . . . .
C332 C 0.33274(15) 1.3524(6) 0.42355(18) 0.0301(14) Uani 1 1 d . . . . .
H332 H 0.341660 1.314031 0.401629 0.036 Uiso 1 1 calc R U . . .
C333 C 0.31988(15) 1.4911(6) 0.42106(19) 0.0319(14) Uani 1 1 d . . . . .
H333 H 0.319914 1.545900 0.397549 0.038 Uiso 1 1 calc R U . . .
C334 C 0.30711(15) 1.5469(7) 0.4535(2) 0.0365(16) Uani 1 1 d . . . . .
H334 H 0.298415 1.640280 0.452348 0.044 Uiso 1 1 calc R U . . .
C335 C 0.30719(15) 1.4655(6) 0.48734(19) 0.0313(15) Uani 1 1 d . . . . .
H335 H 0.298209 1.503625 0.509244 0.038 Uiso 1 1 calc R U . . .
C336 C 0.31999(14) 1.3300(6) 0.49015(18) 0.0282(14) Uani 1 1 d . . . . .
H336 H 0.320314 1.276754 0.514027 0.034 Uiso 1 1 calc R U . . .
C341 C 0.32197(14) 0.9935(6) 0.48498(17) 0.0259(13) Uani 1 1 d . . . . .
C342 C 0.28660(15) 1.0108(7) 0.47312(18) 0.0335(15) Uani 1 1 d . . . . .
H342 H 0.277978 1.080596 0.453729 0.040 Uiso 1 1 calc R U . . .
C343 C 0.26388(16) 0.9277(7) 0.48920(18) 0.0329(15) Uani 1 1 d . . . . .
H343 H 0.239821 0.941968 0.481114 0.039 Uiso 1 1 calc R U . . .
C344 C 0.27580(15) 0.8241(6) 0.51690(17) 0.0297(14) Uani 1 1 d . . . . .
H344 H 0.260052 0.767228 0.527847 0.036 Uiso 1 1 calc R U . . .
C345 C 0.31091(15) 0.8037(6) 0.52864(17) 0.0275(14) Uani 1 1 d . . . . .
H345 H 0.319268 0.733104 0.547877 0.033 Uiso 1 1 calc R U . . .
C346 C 0.33393(15) 0.8859(6) 0.51242(16) 0.0260(13) Uani 1 1 d . . . . .
H346 H 0.357939 0.869198 0.519954 0.031 Uiso 1 1 calc R U . . .
C351 C 0.35421(15) 0.8423(6) 0.36707(17) 0.0297(14) Uani 1 1 d . . . . .
H351 H 0.361371 0.746844 0.369696 0.036 Uiso 1 1 calc R U . . .
C352 C 0.37141(15) 0.9515(6) 0.35037(16) 0.0272(14) Uani 1 1 d . . . . .
H352 H 0.392148 0.942709 0.340200 0.033 Uiso 1 1 calc R U . . .
C353 C 0.35188(14) 1.0778(6) 0.35159(16) 0.0266(13) Uani 1 1 d . . . . .
H353 H 0.357293 1.167645 0.342122 0.032 Uiso 1 1 calc R U . . .
C354 C 0.32302(15) 1.0453(6) 0.36942(17) 0.0275(14) Uani 1 1 d . . . . .
H354 H 0.305742 1.109452 0.374016 0.033 Uiso 1 1 calc R U . . .
C355 C 0.32457(14) 0.8985(6) 0.37924(17) 0.0277(14) Uani 1 1 d . . . . .
H355 H 0.308622 0.847954 0.391663 0.033 Uiso 1 1 calc R U . . .
Fe4 Fe 0.11206(2) 0.75103(10) 0.46195(3) 0.0220(2) Uani 1 1 d . . . . .
P41 P 0.14060(4) 0.64274(16) 0.42242(4) 0.0241(3) Uani 1 1 d . . . . .
P42 P 0.06699(4) 0.64916(15) 0.42796(4) 0.0229(3) Uani 1 1 d . . . . .
C41 C 0.11132(14) 0.5668(6) 0.37825(17) 0.0256(13) Uani 1 1 d . . . . .
H41A H 0.118965 0.596626 0.353249 0.031 Uiso 1 1 calc R U . . .
H41B H 0.112529 0.462857 0.379709 0.031 Uiso 1 1 calc R U . . .
C42 C 0.07449(14) 0.6134(6) 0.37670(16) 0.0251(13) Uani 1 1 d . . . . .
H42A H 0.058583 0.538791 0.364096 0.030 Uiso 1 1 calc R U . . .
H42B H 0.069869 0.699412 0.360059 0.030 Uiso 1 1 calc R U . . .
C401 C 0.10206(14) 0.8908(6) 0.42116(17) 0.0236(13) Uani 1 1 d . . . . .
C402 C 0.09390(15) 0.9749(6) 0.39392(18) 0.0273(13) Uani 1 1 d . . . . .
C403 C 0.08293(16) 1.0705(6) 0.36140(18) 0.0312(14) Uani 1 1 d . . . . .
C404 C 0.04878(18) 1.0706(8) 0.3406(2) 0.0454(18) Uani 1 1 d . . . . .
H402 H 0.032827 1.005476 0.348003 0.054 Uiso 1 1 calc R U . . .
C405 C 0.0380(2) 1.1642(9) 0.3095(2) 0.064(2) Uani 1 1 d . . . . .
H403 H 0.014625 1.163424 0.296177 0.077 Uiso 1 1 calc R U . . .
C406 C 0.0604(2) 1.2582(8) 0.2975(2) 0.061(2) Uani 1 1 d . . . . .
H404 H 0.052659 1.321870 0.276048 0.073 Uiso 1 1 calc R U . . .
C407 C 0.0947(2) 1.2593(7) 0.3170(2) 0.053(2) Uani 1 1 d . . . . .
H405 H 0.110620 1.322700 0.308679 0.064 Uiso 1 1 calc R U . . .
C408 C 0.10559(19) 1.1662(7) 0.3490(2) 0.0416(17) Uani 1 1 d . . . . .
H406 H 0.128883 1.168388 0.362593 0.050 Uiso 1 1 calc R U . . .
C411 C 0.17247(14) 0.7396(6) 0.40061(16) 0.0258(13) Uani 1 1 d . . . . .
C412 C 0.18237(15) 0.8731(7) 0.41484(18) 0.0311(15) Uani 1 1 d . . . . .
H412 H 0.171786 0.914510 0.435056 0.037 Uiso 1 1 calc R U . . .
C413 C 0.20761(15) 0.9471(7) 0.39985(18) 0.0319(15) Uani 1 1 d . . . . .
H413 H 0.214942 1.036756 0.410596 0.038 Uiso 1 1 calc R U . . .
C414 C 0.22209(16) 0.8889(7) 0.36890(18) 0.0361(16) Uani 1 1 d . . . . .
H414 H 0.239035 0.939582 0.358182 0.043 Uiso 1 1 calc R U . . .
C415 C 0.21185(15) 0.7586(7) 0.35400(19) 0.0348(15) Uani 1 1 d . . . . .
H415 H 0.221800 0.719068 0.333007 0.042 Uiso 1 1 calc R U . . .
C416 C 0.18693(15) 0.6836(7) 0.36944(19) 0.0343(15) Uani 1 1 d . . . . .
H416 H 0.179756 0.593881 0.358664 0.041 Uiso 1 1 calc R U . . .
C421 C 0.16536(14) 0.4879(6) 0.44386(17) 0.0247(13) Uani 1 1 d . . . . .
C422 C 0.20104(15) 0.4857(7) 0.45546(18) 0.0321(14) Uani 1 1 d . . . . .
H422 H 0.214154 0.566336 0.451319 0.039 Uiso 1 1 calc R U . . .
C423 C 0.21755(16) 0.3653(7) 0.4731(2) 0.0398(17) Uani 1 1 d . . . . .
H423 H 0.241891 0.364668 0.480994 0.048 Uiso 1 1 calc R U . . .
C424 C 0.19893(16) 0.2473(7) 0.47937(19) 0.0393(16) Uani 1 1 d . . . . .
H424 H 0.210439 0.165754 0.491329 0.047 Uiso 1 1 calc R U . . .
C425 C 0.16362(16) 0.2478(7) 0.4682(2) 0.0440(18) Uani 1 1 d . . . . .
H425 H 0.150690 0.166498 0.472230 0.053 Uiso 1 1 calc R U . . .
C426 C 0.14695(15) 0.3686(7) 0.4509(2) 0.0377(16) Uani 1 1 d . . . . .
H426 H 0.122559 0.369302 0.443827 0.045 Uiso 1 1 calc R U . . .
C431 C 0.05452(13) 0.4798(6) 0.44697(17) 0.0229(13) Uani 1 1 d . . . . .
C432 C 0.05752(13) 0.3513(6) 0.42761(17) 0.0234(13) Uani 1 1 d . . . . .
H432 H 0.064092 0.350625 0.401957 0.028 Uiso 1 1 calc R U . . .
C433 C 0.05099(14) 0.2248(6) 0.44543(18) 0.0299(14) Uani 1 1 d . . . . .
H433 H 0.053313 0.138401 0.432046 0.036 Uiso 1 1 calc R U . . .
C434 C 0.04115(14) 0.2245(6) 0.48255(17) 0.0274(14) Uani 1 1 d . . . . .
H434 H 0.037455 0.137752 0.495036 0.033 Uiso 1 1 calc R U . . .
C435 C 0.03662(15) 0.3501(6) 0.50169(18) 0.0289(14) Uani 1 1 d . . . . .
H435 H 0.029011 0.350166 0.526765 0.035 Uiso 1 1 calc R U . . .
C436 C 0.04341(14) 0.4767(6) 0.48363(17) 0.0260(13) Uani 1 1 d . . . . .
H436 H 0.040340 0.562922 0.496758 0.031 Uiso 1 1 calc R U . . .
C441 C 0.02534(14) 0.7401(6) 0.41831(17) 0.0235(12) Uani 1 1 d . . . . .
C442 C -0.00175(14) 0.6843(7) 0.39095(18) 0.0306(14) Uani 1 1 d . . . . .
H442 H 0.001656 0.601219 0.376565 0.037 Uiso 1 1 calc R U . . .
C443 C -0.03392(15) 0.7485(7) 0.38429(18) 0.0329(15) Uani 1 1 d . . . . .
H443 H -0.052371 0.710087 0.365355 0.040 Uiso 1 1 calc R U . . .
C444 C -0.03877(16) 0.8702(7) 0.40579(19) 0.0357(16) Uani 1 1 d . . . . .
H444 H -0.060730 0.913951 0.401890 0.043 Uiso 1 1 calc R U . . .
C445 C -0.01166(14) 0.9268(6) 0.43267(19) 0.0300(14) Uani 1 1 d . . . . .
H445 H -0.014923 1.010709 0.446764 0.036 Uiso 1 1 calc R U . . .
C446 C 0.02041(15) 0.8619(6) 0.43929(17) 0.0267(13) Uani 1 1 d . . . . .
H446 H 0.038897 0.900791 0.458102 0.032 Uiso 1 1 calc R U . . .
C451 C 0.11069(15) 0.8969(7) 0.50858(16) 0.0292(14) Uani 1 1 d . . . . .
H451 H 0.100491 0.987623 0.505183 0.035 Uiso 1 1 calc R U . . .
C452 C 0.14567(15) 0.8631(7) 0.50659(17) 0.0290(14) Uani 1 1 d . . . . .
H452 H 0.162977 0.926736 0.501759 0.035 Uiso 1 1 calc R U . . .
C453 C 0.14939(15) 0.7158(6) 0.51324(16) 0.0280(14) Uani 1 1 d . . . . .
H453 H 0.169941 0.663823 0.513481 0.034 Uiso 1 1 calc R U . . .
C454 C 0.11796(16) 0.6588(7) 0.51943(17) 0.0321(15) Uani 1 1 d . . . . .
H454 H 0.113472 0.562963 0.524603 0.039 Uiso 1 1 calc R U . . .
C455 C 0.09423(15) 0.7721(6) 0.51645(17) 0.0300(14) Uani 1 1 d . . . . .
H455 H 0.070862 0.764532 0.519335 0.036 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'
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
C101 Fe1 C154 136.6(2) . . ?
C101 Fe1 C153 160.5(2) . . ?
C154 Fe1 C153 39.7(2) . . ?
C101 Fe1 C155 100.7(2) . . ?
C154 Fe1 C155 39.9(2) . . ?
C153 Fe1 C155 66.7(2) . . ?
C101 Fe1 C152 122.7(2) . . ?
C154 Fe1 C152 66.2(2) . . ?
C153 Fe1 C152 39.5(2) . . ?
C155 Fe1 C152 66.1(2) . . ?
C101 Fe1 C151 94.4(2) . . ?
C154 Fe1 C151 66.4(2) . . ?
C153 Fe1 C151 66.3(2) . . ?
C155 Fe1 C151 39.4(2) . . ?
C152 Fe1 C151 39.1(2) . . ?
C101 Fe1 P11 84.08(17) . . ?
C154 Fe1 P11 139.30(18) . . ?
C153 Fe1 P11 103.33(17) . . ?
C155 Fe1 P11 161.01(17) . . ?
C152 Fe1 P11 95.77(16) . . ?
C151 Fe1 P11 122.38(17) . . ?
C101 Fe1 P12 85.88(17) . . ?
C154 Fe1 P12 93.54(17) . . ?
C153 Fe1 P12 112.27(18) . . ?
C155 Fe1 P12 111.74(17) . . ?
C152 Fe1 P12 151.46(19) . . ?
C151 Fe1 P12 150.74(17) . . ?
P11 Fe1 P12 86.80(6) . . ?
C111 P11 C11 103.0(3) . . ?
C111 P11 C121 100.9(2) . . ?
C11 P11 C121 105.9(3) . . ?
C111 P11 Fe1 119.74(19) . . ?
C11 P11 Fe1 108.87(18) . . ?
C121 P11 Fe1 116.87(18) . . ?
C131 P12 C141 99.8(3) . . ?
C131 P12 C12 103.0(3) . . ?
C141 P12 C12 105.2(3) . . ?
C131 P12 Fe1 117.39(18) . . ?
C141 P12 Fe1 118.5(2) . . ?
C12 P12 Fe1 111.00(19) . . ?
C12 C11 P11 110.9(4) . . ?
C12 C11 H11A 109.5 . . ?
P11 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
P11 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 P12 111.8(4) . . ?
C11 C12 H12A 109.3 . . ?
P12 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
P12 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C102 C101 Fe1 175.7(5) . . ?
C101 C102 C103 175.2(7) . . ?
C108 C103 C104 118.3(6) . . ?
C108 C103 C102 120.7(6) . . ?
C104 C103 C102 121.1(6) . . ?
C105 C104 C103 121.3(7) . . ?
C105 C104 H102 119.4 . . ?
C103 C104 H102 119.4 . . ?
C106 C105 C104 119.1(8) . . ?
C106 C105 H103 120.4 . . ?
C104 C105 H103 120.4 . . ?
C105 C106 C107 121.1(8) . . ?
C105 C106 H104 119.5 . . ?
C107 C106 H104 119.5 . . ?
C106 C107 C108 119.4(8) . . ?
C106 C107 H105 120.3 . . ?
C108 C107 H105 120.3 . . ?
C103 C108 C107 120.8(7) . . ?
C103 C108 H106 119.6 . . ?
C107 C108 H106 119.6 . . ?
C112 C111 C116 118.8(5) . . ?
C112 C111 P11 121.0(4) . . ?
C116 C111 P11 120.2(4) . . ?
C113 C112 C111 119.9(5) . . ?
C113 C112 H112 120.0 . . ?
C111 C112 H112 120.0 . . ?
C114 C113 C112 120.5(6) . . ?
C114 C113 H113 119.8 . . ?
C112 C113 H113 119.8 . . ?
C115 C114 C113 119.7(5) . . ?
C115 C114 H114 120.2 . . ?
C113 C114 H114 120.2 . . ?
C114 C115 C116 120.5(6) . . ?
C114 C115 H115 119.7 . . ?
C116 C115 H115 119.7 . . ?
C115 C116 C111 120.5(6) . . ?
C115 C116 H116 119.8 . . ?
C111 C116 H116 119.8 . . ?
C126 C121 C122 118.9(5) . . ?
C126 C121 P11 122.9(4) . . ?
C122 C121 P11 118.0(4) . . ?
C123 C122 C121 120.5(6) . . ?
C123 C122 H122 119.7 . . ?
C121 C122 H122 119.7 . . ?
C124 C123 C122 119.6(6) . . ?
C124 C123 H123 120.2 . . ?
C122 C123 H123 120.2 . . ?
C125 C124 C123 120.4(6) . . ?
C125 C124 H124 119.8 . . ?
C123 C124 H124 119.8 . . ?
C124 C125 C126 119.6(6) . . ?
C124 C125 H125 120.2 . . ?
C126 C125 H125 120.2 . . ?
C121 C126 C125 120.9(5) . . ?
C121 C126 H126 119.5 . . ?
C125 C126 H126 119.5 . . ?
C136 C131 C132 117.1(5) . . ?
C136 C131 P12 122.8(5) . . ?
C132 C131 P12 120.0(4) . . ?
C133 C132 C131 121.7(6) . . ?
C133 C132 H132 119.1 . . ?
C131 C132 H132 119.1 . . ?
C132 C133 C134 120.8(6) . . ?
C132 C133 H133 119.6 . . ?
C134 C133 H133 119.6 . . ?
C133 C134 C135 118.1(6) . . ?
C133 C134 H134 121.0 . . ?
C135 C134 H134 121.0 . . ?
C136 C135 C134 120.9(6) . . ?
C136 C135 H135 119.6 . . ?
C134 C135 H135 119.6 . . ?
C135 C136 C131 121.3(6) . . ?
C135 C136 H136 119.3 . . ?
C131 C136 H136 119.3 . . ?
C146 C141 C142 118.9(5) . . ?
C146 C141 P12 118.7(4) . . ?
C142 C141 P12 122.1(5) . . ?
C143 C142 C141 120.5(6) . . ?
C143 C142 H142 119.8 . . ?
C141 C142 H142 119.8 . . ?
C144 C143 C142 120.7(6) . . ?
C144 C143 H143 119.7 . . ?
C142 C143 H143 119.7 . . ?
C143 C144 C145 119.8(6) . . ?
C143 C144 H144 120.1 . . ?
C145 C144 H144 120.1 . . ?
C144 C145 C146 119.7(6) . . ?
C144 C145 H145 120.2 . . ?
C146 C145 H145 120.2 . . ?
C141 C146 C145 120.3(6) . . ?
C141 C146 H146 119.8 . . ?
C145 C146 H146 119.8 . . ?
C152 C151 C155 107.9(5) . . ?
C152 C151 Fe1 69.9(3) . . ?
C155 C151 Fe1 69.7(3) . . ?
C152 C151 H151 126.1 . . ?
C155 C151 H151 126.1 . . ?
Fe1 C151 H151 125.8 . . ?
C151 C152 C153 108.7(5) . . ?
C151 C152 Fe1 70.9(3) . . ?
C153 C152 Fe1 69.9(3) . . ?
C151 C152 H152 125.6 . . ?
C153 C152 H152 125.6 . . ?
Fe1 C152 H152 125.2 . . ?
C152 C153 C154 107.6(5) . . ?
C152 C153 Fe1 70.6(3) . . ?
C154 C153 Fe1 69.9(3) . . ?
C152 C153 H153 126.2 . . ?
C154 C153 H153 126.2 . . ?
Fe1 C153 H153 124.9 . . ?
C153 C154 C155 108.2(5) . . ?
C153 C154 Fe1 70.4(3) . . ?
C155 C154 Fe1 70.7(3) . . ?
C153 C154 H154 125.9 . . ?
C155 C154 H154 125.9 . . ?
Fe1 C154 H154 124.6 . . ?
C151 C155 C154 107.6(6) . . ?
C151 C155 Fe1 70.8(3) . . ?
C154 C155 Fe1 69.4(3) . . ?
C151 C155 H155 126.2 . . ?
C154 C155 H155 126.2 . . ?
Fe1 C155 H155 125.1 . . ?
C201 Fe2 C254 137.3(2) . . ?
C201 Fe2 C255 100.2(2) . . ?
C254 Fe2 C255 40.1(2) . . ?
C201 Fe2 C253 158.0(2) . . ?
C254 Fe2 C253 39.6(2) . . ?
C255 Fe2 C253 66.8(2) . . ?
C201 Fe2 C251 92.4(2) . . ?
C254 Fe2 C251 66.5(2) . . ?
C255 Fe2 C251 39.7(2) . . ?
C253 Fe2 C251 66.1(2) . . ?
C201 Fe2 C252 119.4(2) . . ?
C254 Fe2 C252 66.9(2) . . ?
C255 Fe2 C252 66.7(2) . . ?
C253 Fe2 C252 39.9(2) . . ?
C251 Fe2 C252 39.0(2) . . ?
C201 Fe2 P21 84.99(17) . . ?
C254 Fe2 P21 137.59(18) . . ?
C255 Fe2 P21 164.24(18) . . ?
C253 Fe2 P21 103.23(18) . . ?
C251 Fe2 P21 125.82(17) . . ?
C252 Fe2 P21 97.75(17) . . ?
C201 Fe2 P22 83.51(17) . . ?
C254 Fe2 P22 94.47(17) . . ?
C255 Fe2 P22 108.32(17) . . ?
C253 Fe2 P22 116.94(17) . . ?
C251 Fe2 P22 146.62(17) . . ?
C252 Fe2 P22 156.88(17) . . ?
P21 Fe2 P22 86.94(6) . . ?
C221 P21 C211 99.5(3) . . ?
C221 P21 C21 106.7(3) . . ?
C211 P21 C21 102.8(3) . . ?
C221 P21 Fe2 117.20(19) . . ?
C211 P21 Fe2 119.82(19) . . ?
C21 P21 Fe2 109.14(18) . . ?
C241 P22 C231 101.8(3) . . ?
C241 P22 C22 108.1(3) . . ?
C231 P22 C22 100.4(3) . . ?
C241 P22 Fe2 114.91(19) . . ?
C231 P22 Fe2 120.15(19) . . ?
C22 P22 Fe2 109.98(18) . . ?
C22 C21 P21 110.7(4) . . ?
C22 C21 H21A 109.5 . . ?
P21 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
P21 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 P22 113.0(4) . . ?
C21 C22 H22A 109.0 . . ?
P22 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
P22 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C202 C201 Fe2 179.5(6) . . ?
C201 C202 C203 177.1(6) . . ?
C208 C203 C204 117.7(5) . . ?
C208 C203 C202 120.1(5) . . ?
C204 C203 C202 122.1(5) . . ?
C205 C204 C203 120.4(5) . . ?
C205 C204 H202 119.8 . . ?
C203 C204 H202 119.8 . . ?
C206 C205 C204 120.4(6) . . ?
C206 C205 H203 119.8 . . ?
C204 C205 H203 119.8 . . ?
C207 C206 C205 120.2(6) . . ?
C207 C206 H204 119.9 . . ?
C205 C206 H204 119.9 . . ?
C206 C207 C208 120.2(6) . . ?
C206 C207 H205 119.9 . . ?
C208 C207 H205 119.9 . . ?
C207 C208 C203 121.0(5) . . ?
C207 C208 H206 119.5 . . ?
C203 C208 H206 119.5 . . ?
C212 C211 C216 118.9(5) . . ?
C212 C211 P21 120.3(5) . . ?
C216 C211 P21 120.8(4) . . ?
C211 C212 C213 120.7(6) . . ?
C211 C212 H212 119.6 . . ?
C213 C212 H212 119.6 . . ?
C214 C213 C212 119.7(6) . . ?
C214 C213 H213 120.2 . . ?
C212 C213 H213 120.2 . . ?
C213 C214 C215 119.8(6) . . ?
C213 C214 H214 120.1 . . ?
C215 C214 H214 120.1 . . ?
C216 C215 C214 120.3(6) . . ?
C216 C215 H215 119.8 . . ?
C214 C215 H215 119.8 . . ?
C215 C216 C211 120.5(6) . . ?
C215 C216 H216 119.7 . . ?
C211 C216 H216 119.7 . . ?
C222 C221 C226 117.5(5) . . ?
C222 C221 P21 119.4(4) . . ?
C226 C221 P21 122.8(4) . . ?
C223 C222 C221 121.3(6) . . ?
C223 C222 H222 119.4 . . ?
C221 C222 H222 119.4 . . ?
C222 C223 C224 120.0(6) . . ?
C222 C223 H223 120.0 . . ?
C224 C223 H223 120.0 . . ?
C225 C224 C223 119.9(6) . . ?
C225 C224 H224 120.1 . . ?
C223 C224 H224 120.1 . . ?
C224 C225 C226 119.8(6) . . ?
C224 C225 H225 120.1 . . ?
C226 C225 H225 120.1 . . ?
C225 C226 C221 121.5(6) . . ?
C225 C226 H226 119.3 . . ?
C221 C226 H226 119.3 . . ?
C236 C231 C232 118.3(5) . . ?
C236 C231 P22 121.9(4) . . ?
C232 C231 P22 119.3(4) . . ?
C233 C232 C231 121.0(5) . . ?
C233 C232 H232 119.5 . . ?
C231 C232 H232 119.5 . . ?
C234 C233 C232 120.1(6) . . ?
C234 C233 H233 119.9 . . ?
C232 C233 H233 119.9 . . ?
C233 C234 C235 119.5(6) . . ?
C233 C234 H234 120.3 . . ?
C235 C234 H234 120.3 . . ?
C234 C235 C236 120.6(6) . . ?
C234 C235 H235 119.7 . . ?
C236 C235 H235 119.7 . . ?
C235 C236 C231 120.5(6) . . ?
C235 C236 H236 119.8 . . ?
C231 C236 H236 119.8 . . ?
C242 C241 C246 119.0(5) . . ?
C242 C241 P22 117.4(5) . . ?
C246 C241 P22 123.4(5) . . ?
C243 C242 C241 120.8(6) . . ?
C243 C242 H242 119.6 . . ?
C241 C242 H242 119.6 . . ?
C242 C243 C244 120.3(6) . . ?
C242 C243 H243 119.8 . . ?
C244 C243 H243 119.8 . . ?
C245 C244 C243 119.0(6) . . ?
C245 C244 H244 120.5 . . ?
C243 C244 H244 120.5 . . ?
C246 C245 C244 120.9(6) . . ?
C246 C245 H245 119.6 . . ?
C244 C245 H245 119.6 . . ?
C245 C246 C241 120.1(6) . . ?
C245 C246 H246 120.0 . . ?
C241 C246 H246 120.0 . . ?
C252 C251 C255 109.6(5) . . ?
C252 C251 Fe2 71.0(3) . . ?
C255 C251 Fe2 70.1(3) . . ?
C252 C251 H251 125.2 . . ?
C255 C251 H251 125.2 . . ?
Fe2 C251 H251 125.4 . . ?
C251 C252 C253 107.3(5) . . ?
C251 C252 Fe2 70.1(3) . . ?
C253 C252 Fe2 69.5(3) . . ?
C251 C252 H252 126.4 . . ?
C253 C252 H252 126.4 . . ?
Fe2 C252 H252 125.6 . . ?
C254 C253 C252 108.0(6) . . ?
C254 C253 Fe2 69.5(3) . . ?
C252 C253 Fe2 70.5(3) . . ?
C254 C253 H253 126.0 . . ?
C252 C253 H253 126.0 . . ?
Fe2 C253 H253 125.6 . . ?
C253 C254 C255 108.4(6) . . ?
C253 C254 Fe2 70.9(3) . . ?
C255 C254 Fe2 70.6(3) . . ?
C253 C254 H254 125.8 . . ?
C255 C254 H254 125.8 . . ?
Fe2 C254 H254 124.3 . . ?
C251 C255 C254 106.7(6) . . ?
C251 C255 Fe2 70.2(3) . . ?
C254 C255 Fe2 69.3(3) . . ?
C251 C255 H255 126.6 . . ?
C254 C255 H255 126.6 . . ?
Fe2 C255 H255 125.4 . . ?
C301 Fe3 C355 102.0(2) . . ?
C301 Fe3 C354 141.1(2) . . ?
C355 Fe3 C354 40.2(2) . . ?
C301 Fe3 C353 152.7(2) . . ?
C355 Fe3 C353 67.0(2) . . ?
C354 Fe3 C353 39.7(2) . . ?
C301 Fe3 C351 89.0(2) . . ?
C355 Fe3 C351 39.6(2) . . ?
C354 Fe3 C351 66.7(2) . . ?
C353 Fe3 C351 66.5(2) . . ?
C301 Fe3 C352 113.0(2) . . ?
C355 Fe3 C352 66.8(2) . . ?
C354 Fe3 C352 67.0(2) . . ?
C353 Fe3 C352 40.0(2) . . ?
C351 Fe3 C352 39.4(2) . . ?
C301 Fe3 P33 84.56(17) . . ?
C355 Fe3 P33 104.91(17) . . ?
C354 Fe3 P33 95.81(17) . . ?
C353 Fe3 P33 121.95(17) . . ?
C351 Fe3 P33 141.25(18) . . ?
C352 Fe3 P33 161.45(17) . . ?
C301 Fe3 P31 86.98(16) . . ?
C355 Fe3 P31 166.57(17) . . ?
C354 Fe3 P31 131.92(17) . . ?
C353 Fe3 P31 100.52(17) . . ?
C351 Fe3 P31 132.19(18) . . ?
C352 Fe3 P31 100.61(17) . . ?
P33 Fe3 P31 85.65(6) . . ?
C311 P31 C321 99.6(3) . . ?
C311 P31 C31 102.3(3) . . ?
C321 P31 C31 104.1(3) . . ?
C311 P31 Fe3 120.1(2) . . ?
C321 P31 Fe3 118.49(19) . . ?
C31 P31 Fe3 110.0(2) . . ?
C32 C31 P31 112.7(4) . . ?
C32 C31 H31A 109.0 . . ?
P31 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
P31 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 P33 109.2(4) . . ?
C31 C32 H32A 109.8 . . ?
P33 C32 H32A 109.8 . . ?
C31 C32 H32B 109.8 . . ?
P33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
C341 P33 C331 101.9(3) . . ?
C341 P33 C32 106.1(3) . . ?
C331 P33 C32 101.6(3) . . ?
C341 P33 Fe3 116.32(19) . . ?
C331 P33 Fe3 120.7(2) . . ?
C32 P33 Fe3 108.45(19) . . ?
C302 C301 Fe3 179.2(5) . . ?
C301 C302 C303 178.7(7) . . ?
C308 C303 C304 118.3(5) . . ?
C308 C303 C302 121.6(5) . . ?
C304 C303 C302 120.0(5) . . ?
C305 C304 C303 120.7(6) . . ?
C305 C304 H302 119.7 . . ?
C303 C304 H302 119.7 . . ?
C304 C305 C306 120.7(6) . . ?
C304 C305 H303 119.7 . . ?
C306 C305 H303 119.7 . . ?
C305 C306 C307 119.0(6) . . ?
C305 C306 H304 120.5 . . ?
C307 C306 H304 120.5 . . ?
C308 C307 C306 120.2(6) . . ?
C308 C307 H305 119.9 . . ?
C306 C307 H305 119.9 . . ?
C303 C308 C307 121.1(6) . . ?
C303 C308 H306 119.5 . . ?
C307 C308 H306 119.5 . . ?
C312 C311 C316 117.8(6) . . ?
C312 C311 P31 120.7(4) . . ?
C316 C311 P31 121.4(5) . . ?
C313 C312 C311 120.3(5) . . ?
C313 C312 H312 119.9 . . ?
C311 C312 H312 119.9 . . ?
C314 C313 C312 120.9(6) . . ?
C314 C313 H313 119.6 . . ?
C312 C313 H313 119.6 . . ?
C313 C314 C315 119.8(6) . . ?
C313 C314 H314 120.1 . . ?
C315 C314 H314 120.1 . . ?
C314 C315 C316 120.2(6) . . ?
C314 C315 H315 119.9 . . ?
C316 C315 H315 119.9 . . ?
C315 C316 C311 121.0(6) . . ?
C315 C316 H316 119.5 . . ?
C311 C316 H316 119.5 . . ?
C326 C321 C322 119.3(6) . . ?
C326 C321 P31 123.2(5) . . ?
C322 C321 P31 117.4(4) . . ?
C323 C322 C321 120.4(6) . . ?
C323 C322 H322 119.8 . . ?
C321 C322 H322 119.8 . . ?
C324 C323 C322 120.5(6) . . ?
C324 C323 H323 119.7 . . ?
C322 C323 H323 119.7 . . ?
C325 C324 C323 119.4(6) . . ?
C325 C324 H324 120.3 . . ?
C323 C324 H324 120.3 . . ?
C324 C325 C326 120.8(6) . . ?
C324 C325 H325 119.6 . . ?
C326 C325 H325 119.6 . . ?
C321 C326 C325 119.5(6) . . ?
C321 C326 H326 120.2 . . ?
C325 C326 H326 120.2 . . ?
C332 C331 C336 119.1(6) . . ?
C332 C331 P33 119.6(5) . . ?
C336 C331 P33 121.0(5) . . ?
C331 C332 C333 120.8(6) . . ?
C331 C332 H332 119.6 . . ?
C333 C332 H332 119.6 . . ?
C334 C333 C332 119.2(6) . . ?
C334 C333 H333 120.4 . . ?
C332 C333 H333 120.4 . . ?
C335 C334 C333 119.5(6) . . ?
C335 C334 H334 120.2 . . ?
C333 C334 H334 120.2 . . ?
C334 C335 C336 121.7(6) . . ?
C334 C335 H335 119.2 . . ?
C336 C335 H335 119.2 . . ?
C335 C336 C331 119.7(6) . . ?
C335 C336 H336 120.1 . . ?
C331 C336 H336 120.1 . . ?
C342 C341 C346 118.3(5) . . ?
C342 C341 P33 121.0(5) . . ?
C346 C341 P33 120.4(4) . . ?
C343 C342 C341 120.8(6) . . ?
C343 C342 H342 119.6 . . ?
C341 C342 H342 119.6 . . ?
C344 C343 C342 120.6(6) . . ?
C344 C343 H343 119.7 . . ?
C342 C343 H343 119.7 . . ?
C343 C344 C345 119.5(6) . . ?
C343 C344 H344 120.3 . . ?
C345 C344 H344 120.3 . . ?
C344 C345 C346 120.3(6) . . ?
C344 C345 H345 119.8 . . ?
C346 C345 H345 119.8 . . ?
C345 C346 C341 120.4(6) . . ?
C345 C346 H346 119.8 . . ?
C341 C346 H346 119.8 . . ?
C352 C351 C355 108.9(5) . . ?
C352 C351 Fe3 70.3(3) . . ?
C355 C351 Fe3 69.8(3) . . ?
C352 C351 H351 125.5 . . ?
C355 C351 H351 125.5 . . ?
Fe3 C351 H351 125.9 . . ?
C351 C352 C353 107.6(5) . . ?
C351 C352 Fe3 70.3(3) . . ?
C353 C352 Fe3 69.9(3) . . ?
C351 C352 H352 126.2 . . ?
C353 C352 H352 126.2 . . ?
Fe3 C352 H352 125.2 . . ?
C354 C353 C352 108.1(5) . . ?
C354 C353 Fe3 69.9(3) . . ?
C352 C353 Fe3 70.2(3) . . ?
C354 C353 H353 126.0 . . ?
C352 C353 H353 126.0 . . ?
Fe3 C353 H353 125.6 . . ?
C353 C354 C355 107.9(5) . . ?
C353 C354 Fe3 70.4(3) . . ?
C355 C354 Fe3 69.9(3) . . ?
C353 C354 H354 126.1 . . ?
C355 C354 H354 126.1 . . ?
Fe3 C354 H354 125.2 . . ?
C351 C355 C354 107.6(5) . . ?
C351 C355 Fe3 70.6(3) . . ?
C354 C355 Fe3 69.9(3) . . ?
C351 C355 H355 126.2 . . ?
C354 C355 H355 126.2 . . ?
Fe3 C355 H355 124.9 . . ?
C401 Fe4 C453 137.3(2) . . ?
C401 Fe4 C455 120.7(2) . . ?
C453 Fe4 C455 65.6(2) . . ?
C401 Fe4 C454 158.8(2) . . ?
C453 Fe4 C454 39.2(2) . . ?
C455 Fe4 C454 39.5(2) . . ?
C401 Fe4 C452 100.6(2) . . ?
C453 Fe4 C452 39.7(2) . . ?
C455 Fe4 C452 66.0(2) . . ?
C454 Fe4 C452 66.6(2) . . ?
C401 Fe4 C451 92.9(2) . . ?
C453 Fe4 C451 66.2(2) . . ?
C455 Fe4 C451 38.9(2) . . ?
C454 Fe4 C451 66.3(2) . . ?
C452 Fe4 C451 39.8(2) . . ?
C401 Fe4 P42 83.55(17) . . ?
C453 Fe4 P42 139.17(18) . . ?
C455 Fe4 P42 97.51(17) . . ?
C454 Fe4 P42 104.07(18) . . ?
C452 Fe4 P42 162.93(17) . . ?
C451 Fe4 P42 123.98(17) . . ?
C401 Fe4 P41 86.98(17) . . ?
C453 Fe4 P41 93.82(17) . . ?
C455 Fe4 P41 152.32(18) . . ?
C454 Fe4 P41 112.98(18) . . ?
C452 Fe4 P41 110.52(17) . . ?
C451 Fe4 P41 149.74(17) . . ?
P42 Fe4 P41 86.11(6) . . ?
C411 P41 C421 101.9(3) . . ?
C411 P41 C41 104.3(3) . . ?
C421 P41 C41 102.3(3) . . ?
C411 P41 Fe4 119.2(2) . . ?
C421 P41 Fe4 115.99(19) . . ?
C41 P41 Fe4 111.23(18) . . ?
C431 P42 C441 100.6(2) . . ?
C431 P42 C42 105.5(3) . . ?
C441 P42 C42 102.5(3) . . ?
C431 P42 Fe4 117.11(18) . . ?
C441 P42 Fe4 120.5(2) . . ?
C42 P42 Fe4 108.76(19) . . ?
C42 C41 P41 111.5(4) . . ?
C42 C41 H41A 109.3 . . ?
P41 C41 H41A 109.3 . . ?
C42 C41 H41B 109.3 . . ?
P41 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C41 C42 P42 110.0(4) . . ?
C41 C42 H42A 109.7 . . ?
P42 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
P42 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C402 C401 Fe4 175.8(5) . . ?
C401 C402 C403 177.5(7) . . ?
C408 C403 C404 117.5(6) . . ?
C408 C403 C402 121.6(6) . . ?
C404 C403 C402 120.8(6) . . ?
C405 C404 C403 121.0(8) . . ?
C405 C404 H402 119.5 . . ?
C403 C404 H402 119.5 . . ?
C406 C405 C404 121.2(8) . . ?
C406 C405 H403 119.4 . . ?
C404 C405 H403 119.4 . . ?
C405 C406 C407 119.4(7) . . ?
C405 C406 H404 120.3 . . ?
C407 C406 H404 120.3 . . ?
C406 C407 C408 119.5(7) . . ?
C406 C407 H405 120.3 . . ?
C408 C407 H405 120.3 . . ?
C403 C408 C407 121.4(7) . . ?
C403 C408 H406 119.3 . . ?
C407 C408 H406 119.3 . . ?
C412 C411 C416 118.8(5) . . ?
C412 C411 P41 119.6(4) . . ?
C416 C411 P41 121.6(5) . . ?
C411 C412 C413 120.8(6) . . ?
C411 C412 H412 119.6 . . ?
C413 C412 H412 119.6 . . ?
C412 C413 C414 119.6(6) . . ?
C412 C413 H413 120.2 . . ?
C414 C413 H413 120.2 . . ?
C415 C414 C413 120.0(6) . . ?
C415 C414 H414 120.0 . . ?
C413 C414 H414 120.0 . . ?
C414 C415 C416 120.4(6) . . ?
C414 C415 H415 119.8 . . ?
C416 C415 H415 119.8 . . ?
C415 C416 C411 120.3(6) . . ?
C415 C416 H416 119.8 . . ?
C411 C416 H416 119.8 . . ?
C426 C421 C422 118.3(5) . . ?
C426 C421 P41 117.5(4) . . ?
C422 C421 P41 124.1(5) . . ?
C421 C422 C423 120.1(6) . . ?
C421 C422 H422 119.9 . . ?
C423 C422 H422 119.9 . . ?
C424 C423 C422 120.8(6) . . ?
C424 C423 H423 119.6 . . ?
C422 C423 H423 119.6 . . ?
C425 C424 C423 119.9(6) . . ?
C425 C424 H424 120.1 . . ?
C423 C424 H424 120.1 . . ?
C424 C425 C426 119.6(6) . . ?
C424 C425 H425 120.2 . . ?
C426 C425 H425 120.2 . . ?
C421 C426 C425 121.3(6) . . ?
C421 C426 H426 119.3 . . ?
C425 C426 H426 119.3 . . ?
C436 C431 C432 117.8(5) . . ?
C436 C431 P42 118.7(4) . . ?
C432 C431 P42 123.4(4) . . ?
C433 C432 C431 120.9(5) . . ?
C433 C432 H432 119.5 . . ?
C431 C432 H432 119.5 . . ?
C434 C433 C432 120.1(6) . . ?
C434 C433 H433 120.0 . . ?
C432 C433 H433 120.0 . . ?
C433 C434 C435 120.4(6) . . ?
C433 C434 H434 119.8 . . ?
C435 C434 H434 119.8 . . ?
C434 C435 C436 119.1(5) . . ?
C434 C435 H435 120.5 . . ?
C436 C435 H435 120.5 . . ?
C431 C436 C435 121.7(5) . . ?
C431 C436 H436 119.1 . . ?
C435 C436 H436 119.1 . . ?
C442 C441 C446 119.7(5) . . ?
C442 C441 P42 119.8(5) . . ?
C446 C441 P42 120.5(4) . . ?
C441 C442 C443 120.8(6) . . ?
C441 C442 H442 119.6 . . ?
C443 C442 H442 119.6 . . ?
C442 C443 C444 119.2(6) . . ?
C442 C443 H443 120.4 . . ?
C444 C443 H443 120.4 . . ?
C445 C444 C443 120.0(6) . . ?
C445 C444 H444 120.0 . . ?
C443 C444 H444 120.0 . . ?
C444 C445 C446 120.5(6) . . ?
C444 C445 H445 119.7 . . ?
C446 C445 H445 119.7 . . ?
C441 C446 C445 119.8(6) . . ?
C441 C446 H446 120.1 . . ?
C445 C446 H446 120.1 . . ?
C455 C451 C452 107.8(6) . . ?
C455 C451 Fe4 70.3(3) . . ?
C452 C451 Fe4 70.0(3) . . ?
C455 C451 H451 126.1 . . ?
C452 C451 H451 126.1 . . ?
Fe4 C451 H451 125.2 . . ?
C453 C452 C451 106.6(5) . . ?
C453 C452 Fe4 69.4(3) . . ?
C451 C452 Fe4 70.1(3) . . ?
C453 C452 H452 126.7 . . ?
C451 C452 H452 126.7 . . ?
Fe4 C452 H452 125.3 . . ?
C454 C453 C452 109.6(5) . . ?
C454 C453 Fe4 71.1(3) . . ?
C452 C453 Fe4 71.0(3) . . ?
C454 C453 H453 125.2 . . ?
C452 C453 H453 125.2 . . ?
Fe4 C453 H453 124.3 . . ?
C453 C454 C455 106.7(6) . . ?
C453 C454 Fe4 69.6(3) . . ?
C455 C454 Fe4 70.1(3) . . ?
C453 C454 H454 126.6 . . ?
C455 C454 H454 126.6 . . ?
Fe4 C454 H454 125.2 . . ?
C451 C455 C454 109.4(5) . . ?
C451 C455 Fe4 70.8(3) . . ?
C454 C455 Fe4 70.4(3) . . ?
C451 C455 H455 125.3 . . ?
C454 C455 H455 125.3 . . ?
Fe4 C455 H455 125.0 . . ?
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 1.908(6) . ?
Fe1 C154 2.085(6) . ?
Fe1 C153 2.093(6) . ?
Fe1 C155 2.101(6) . ?
Fe1 C152 2.103(6) . ?
Fe1 C151 2.116(6) . ?
Fe1 P11 2.1577(16) . ?
Fe1 P12 2.1618(17) . ?
P11 C111 1.829(5) . ?
P11 C11 1.840(6) . ?
P11 C121 1.843(6) . ?
P12 C131 1.844(6) . ?
P12 C141 1.847(6) . ?
P12 C12 1.856(6) . ?
C11 C12 1.514(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C101 C102 1.205(8) . ?
C102 C103 1.443(8) . ?
C103 C108 1.386(8) . ?
C103 C104 1.402(9) . ?
C104 C105 1.389(10) . ?
C104 H102 0.9500 . ?
C105 C106 1.370(11) . ?
C105 H103 0.9500 . ?
C106 C107 1.388(12) . ?
C106 H104 0.9500 . ?
C107 C108 1.392(10) . ?
C107 H105 0.9500 . ?
C108 H106 0.9500 . ?
C111 C112 1.393(8) . ?
C111 C116 1.397(8) . ?
C112 C113 1.393(7) . ?
C112 H112 0.9500 . ?
C113 C114 1.383(8) . ?
C113 H113 0.9500 . ?
C114 C115 1.375(9) . ?
C114 H114 0.9500 . ?
C115 C116 1.383(8) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.383(8) . ?
C121 C122 1.404(8) . ?
C122 C123 1.394(8) . ?
C122 H122 0.9500 . ?
C123 C124 1.393(9) . ?
C123 H123 0.9500 . ?
C124 C125 1.384(8) . ?
C124 H124 0.9500 . ?
C125 C126 1.402(8) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C136 1.389(7) . ?
C131 C132 1.401(8) . ?
C132 C133 1.376(8) . ?
C132 H132 0.9500 . ?
C133 C134 1.388(8) . ?
C133 H133 0.9500 . ?
C134 C135 1.394(9) . ?
C134 H134 0.9500 . ?
C135 C136 1.385(8) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C146 1.379(8) . ?
C141 C142 1.389(8) . ?
C142 C143 1.382(8) . ?
C142 H142 0.9500 . ?
C143 C144 1.368(9) . ?
C143 H143 0.9500 . ?
C144 C145 1.381(9) . ?
C144 H144 0.9500 . ?
C145 C146 1.404(8) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C151 C152 1.413(9) . ?
C151 C155 1.422(8) . ?
C151 H151 0.9500 . ?
C152 C153 1.417(8) . ?
C152 H152 0.9500 . ?
C153 C154 1.419(8) . ?
C153 H153 0.9500 . ?
C154 C155 1.428(9) . ?
C154 H154 0.9500 . ?
C155 H155 0.9500 . ?
Fe2 C201 1.890(6) . ?
Fe2 C254 2.067(6) . ?
Fe2 C255 2.085(6) . ?
Fe2 C253 2.086(5) . ?
Fe2 C251 2.087(6) . ?
Fe2 C252 2.099(6) . ?
Fe2 P21 2.1430(16) . ?
Fe2 P22 2.1459(16) . ?
P21 C221 1.824(6) . ?
P21 C211 1.830(6) . ?
P21 C21 1.857(6) . ?
P22 C241 1.829(5) . ?
P22 C231 1.840(6) . ?
P22 C22 1.856(6) . ?
C21 C22 1.547(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C201 C202 1.220(8) . ?
C202 C203 1.445(8) . ?
C203 C208 1.401(8) . ?
C203 C204 1.404(8) . ?
C204 C205 1.387(8) . ?
C204 H202 0.9500 . ?
C205 C206 1.378(8) . ?
C205 H203 0.9500 . ?
C206 C207 1.366(8) . ?
C206 H204 0.9500 . ?
C207 C208 1.388(8) . ?
C207 H205 0.9500 . ?
C208 H206 0.9500 . ?
C211 C212 1.387(8) . ?
C211 C216 1.406(8) . ?
C212 C213 1.399(8) . ?
C212 H212 0.9500 . ?
C213 C214 1.386(8) . ?
C213 H213 0.9500 . ?
C214 C215 1.398(8) . ?
C214 H214 0.9500 . ?
C215 C216 1.375(8) . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C222 1.393(8) . ?
C221 C226 1.410(8) . ?
C222 C223 1.381(8) . ?
C222 H222 0.9500 . ?
C223 C224 1.397(9) . ?
C223 H223 0.9500 . ?
C224 C225 1.380(9) . ?
C224 H224 0.9500 . ?
C225 C226 1.380(8) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C236 1.395(8) . ?
C231 C232 1.399(8) . ?
C232 C233 1.398(8) . ?
C232 H232 0.9500 . ?
C233 C234 1.380(8) . ?
C233 H233 0.9500 . ?
C234 C235 1.393(8) . ?
C234 H234 0.9500 . ?
C235 C236 1.393(8) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
C241 C242 1.393(8) . ?
C241 C246 1.396(8) . ?
C242 C243 1.388(8) . ?
C242 H242 0.9500 . ?
C243 C244 1.393(9) . ?
C243 H243 0.9500 . ?
C244 C245 1.392(9) . ?
C244 H244 0.9500 . ?
C245 C246 1.392(8) . ?
C245 H245 0.9500 . ?
C246 H246 0.9500 . ?
C251 C252 1.396(8) . ?
C251 C255 1.418(8) . ?
C251 H251 0.9500 . ?
C252 C253 1.429(8) . ?
C252 H252 0.9500 . ?
C253 C254 1.408(8) . ?
C253 H253 0.9500 . ?
C254 C255 1.423(9) . ?
C254 H254 0.9500 . ?
C255 H255 0.9500 . ?
Fe3 C301 1.897(5) . ?
Fe3 C355 2.087(5) . ?
Fe3 C354 2.087(6) . ?
Fe3 C353 2.094(6) . ?
Fe3 C351 2.097(6) . ?
Fe3 C352 2.098(6) . ?
Fe3 P33 2.1477(17) . ?
Fe3 P31 2.1684(16) . ?
P31 C311 1.823(6) . ?
P31 C321 1.839(6) . ?
P31 C31 1.854(6) . ?
C31 C32 1.516(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 P33 1.846(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
P33 C341 1.835(6) . ?
P33 C331 1.837(6) . ?
C301 C302 1.215(8) . ?
C302 C303 1.454(8) . ?
C303 C308 1.381(8) . ?
C303 C304 1.403(8) . ?
C304 C305 1.374(8) . ?
C304 H302 0.9500 . ?
C305 C306 1.383(8) . ?
C305 H303 0.9500 . ?
C306 C307 1.393(9) . ?
C306 H304 0.9500 . ?
C307 C308 1.382(8) . ?
C307 H305 0.9500 . ?
C308 H306 0.9500 . ?
C311 C312 1.396(8) . ?
C311 C316 1.397(8) . ?
C312 C313 1.390(8) . ?
C312 H312 0.9500 . ?
C313 C314 1.368(8) . ?
C313 H313 0.9500 . ?
C314 C315 1.373(9) . ?
C314 H314 0.9500 . ?
C315 C316 1.386(8) . ?
C315 H315 0.9500 . ?
C316 H316 0.9500 . ?
C321 C326 1.385(8) . ?
C321 C322 1.387(8) . ?
C322 C323 1.386(9) . ?
C322 H322 0.9500 . ?
C323 C324 1.380(10) . ?
C323 H323 0.9500 . ?
C324 C325 1.370(9) . ?
C324 H324 0.9500 . ?
C325 C326 1.404(9) . ?
C325 H325 0.9500 . ?
C326 H326 0.9500 . ?
C331 C332 1.387(8) . ?
C331 C336 1.402(8) . ?
C332 C333 1.410(8) . ?
C332 H332 0.9500 . ?
C333 C334 1.394(9) . ?
C333 H333 0.9500 . ?
C334 C335 1.379(9) . ?
C334 H334 0.9500 . ?
C335 C336 1.381(8) . ?
C335 H335 0.9500 . ?
C336 H336 0.9500 . ?
C341 C342 1.392(8) . ?
C341 C346 1.403(8) . ?
C342 C343 1.381(9) . ?
C342 H342 0.9500 . ?
C343 C344 1.380(8) . ?
C343 H343 0.9500 . ?
C344 C345 1.385(8) . ?
C344 H344 0.9500 . ?
C345 C346 1.387(8) . ?
C345 H345 0.9500 . ?
C346 H346 0.9500 . ?
C351 C352 1.414(8) . ?
C351 C355 1.417(8) . ?
C351 H351 0.9500 . ?
C352 C353 1.432(8) . ?
C352 H352 0.9500 . ?
C353 C354 1.420(8) . ?
C353 H353 0.9500 . ?
C354 C355 1.433(8) . ?
C354 H354 0.9500 . ?
C355 H355 0.9500 . ?
Fe4 C401 1.902(6) . ?
Fe4 C453 2.085(5) . ?
Fe4 C455 2.100(6) . ?
Fe4 C454 2.104(6) . ?
Fe4 C452 2.105(6) . ?
Fe4 C451 2.107(6) . ?
Fe4 P42 2.1623(17) . ?
Fe4 P41 2.1623(17) . ?
P41 C411 1.823(6) . ?
P41 C421 1.840(6) . ?
P41 C41 1.857(5) . ?
P42 C431 1.834(6) . ?
P42 C441 1.835(6) . ?
P42 C42 1.842(6) . ?
C41 C42 1.514(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C401 C402 1.216(8) . ?
C402 C403 1.430(8) . ?
C403 C408 1.395(9) . ?
C403 C404 1.402(9) . ?
C404 C405 1.383(10) . ?
C404 H402 0.9500 . ?
C405 C406 1.372(12) . ?
C405 H403 0.9500 . ?
C406 C407 1.394(11) . ?
C406 H404 0.9500 . ?
C407 C408 1.402(9) . ?
C407 H405 0.9500 . ?
C408 H406 0.9500 . ?
C411 C412 1.387(9) . ?
C411 C416 1.394(8) . ?
C412 C413 1.391(8) . ?
C412 H412 0.9500 . ?
C413 C414 1.397(9) . ?
C413 H413 0.9500 . ?
C414 C415 1.369(9) . ?
C414 H414 0.9500 . ?
C415 C416 1.394(8) . ?
C415 H415 0.9500 . ?
C416 H416 0.9500 . ?
C421 C426 1.392(8) . ?
C421 C422 1.393(8) . ?
C422 C423 1.396(9) . ?
C422 H422 0.9500 . ?
C423 C424 1.379(9) . ?
C423 H423 0.9500 . ?
C424 C425 1.378(8) . ?
C424 H424 0.9500 . ?
C425 C426 1.397(9) . ?
C425 H425 0.9500 . ?
C426 H426 0.9500 . ?
C431 C436 1.389(8) . ?
C431 C432 1.401(8) . ?
C432 C433 1.390(8) . ?
C432 H432 0.9500 . ?
C433 C434 1.380(8) . ?
C433 H433 0.9500 . ?
C434 C435 1.385(8) . ?
C434 H434 0.9500 . ?
C435 C436 1.398(8) . ?
C435 H435 0.9500 . ?
C436 H436 0.9500 . ?
C441 C442 1.384(8) . ?
C441 C446 1.390(8) . ?
C442 C443 1.391(8) . ?
C442 H442 0.9500 . ?
C443 C444 1.398(9) . ?
C443 H443 0.9500 . ?
C444 C445 1.379(8) . ?
C444 H444 0.9500 . ?
C445 C446 1.391(8) . ?
C445 H445 0.9500 . ?
C446 H446 0.9500 . ?
C451 C455 1.402(8) . ?
C451 C452 1.434(8) . ?
C451 H451 0.9500 . ?
C452 C453 1.421(9) . ?
C452 H452 0.9500 . ?
C453 C454 1.407(8) . ?
C453 H453 0.9500 . ?
C454 C455 1.420(9) . ?
C454 H454 0.9500 . ?
C455 H455 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
C111 P11 C11 C12 -164.5(4) . . . . ?
C121 P11 C11 C12 90.0(4) . . . . ?
Fe1 P11 C11 C12 -36.4(4) . . . . ?
P11 C11 C12 P12 26.8(5) . . . . ?
C131 P12 C12 C11 -133.7(4) . . . . ?
C141 P12 C12 C11 122.2(4) . . . . ?
Fe1 P12 C12 C11 -7.2(5) . . . . ?
C108 C103 C104 C105 -0.5(9) . . . . ?
C102 C103 C104 C105 178.6(6) . . . . ?
C103 C104 C105 C106 1.0(10) . . . . ?
C104 C105 C106 C107 -1.4(12) . . . . ?
C105 C106 C107 C108 1.4(12) . . . . ?
C104 C103 C108 C107 0.6(10) . . . . ?
C102 C103 C108 C107 -178.5(6) . . . . ?
C106 C107 C108 C103 -1.0(12) . . . . ?
C11 P11 C111 C112 136.1(5) . . . . ?
C121 P11 C111 C112 -114.6(5) . . . . ?
Fe1 P11 C111 C112 15.1(5) . . . . ?
C11 P11 C111 C116 -44.0(5) . . . . ?
C121 P11 C111 C116 65.3(5) . . . . ?
Fe1 P11 C111 C116 -164.9(4) . . . . ?
C116 C111 C112 C113 -2.7(8) . . . . ?
P11 C111 C112 C113 177.2(4) . . . . ?
C111 C112 C113 C114 2.0(9) . . . . ?
C112 C113 C114 C115 -0.1(9) . . . . ?
C113 C114 C115 C116 -1.2(9) . . . . ?
C114 C115 C116 C111 0.4(9) . . . . ?
C112 C111 C116 C115 1.5(9) . . . . ?
P11 C111 C116 C115 -178.4(5) . . . . ?
C111 P11 C121 C126 -123.5(5) . . . . ?
C11 P11 C121 C126 -16.4(5) . . . . ?
Fe1 P11 C121 C126 105.0(5) . . . . ?
C111 P11 C121 C122 60.9(5) . . . . ?
C11 P11 C121 C122 167.9(4) . . . . ?
Fe1 P11 C121 C122 -70.7(5) . . . . ?
C126 C121 C122 C123 -2.1(8) . . . . ?
P11 C121 C122 C123 173.7(5) . . . . ?
C121 C122 C123 C124 -0.2(9) . . . . ?
C122 C123 C124 C125 2.2(9) . . . . ?
C123 C124 C125 C126 -1.8(9) . . . . ?
C122 C121 C126 C125 2.5(8) . . . . ?
P11 C121 C126 C125 -173.2(4) . . . . ?
C124 C125 C126 C121 -0.5(9) . . . . ?
C141 P12 C131 C136 -30.9(5) . . . . ?
C12 P12 C131 C136 -139.1(5) . . . . ?
Fe1 P12 C131 C136 98.6(5) . . . . ?
C141 P12 C131 C132 152.2(5) . . . . ?
C12 P12 C131 C132 43.9(5) . . . . ?
Fe1 P12 C131 C132 -78.3(5) . . . . ?
C136 C131 C132 C133 2.1(9) . . . . ?
P12 C131 C132 C133 179.2(5) . . . . ?
C131 C132 C133 C134 -1.4(9) . . . . ?
C132 C133 C134 C135 -0.8(9) . . . . ?
C133 C134 C135 C136 2.2(9) . . . . ?
C134 C135 C136 C131 -1.5(9) . . . . ?
C132 C131 C136 C135 -0.7(8) . . . . ?
P12 C131 C136 C135 -177.7(4) . . . . ?
C131 P12 C141 C146 97.9(5) . . . . ?
C12 P12 C141 C146 -155.6(5) . . . . ?
Fe1 P12 C141 C146 -30.9(5) . . . . ?
C131 P12 C141 C142 -77.2(5) . . . . ?
C12 P12 C141 C142 29.3(6) . . . . ?
Fe1 P12 C141 C142 154.1(4) . . . . ?
C146 C141 C142 C143 0.0(9) . . . . ?
P12 C141 C142 C143 175.0(5) . . . . ?
C141 C142 C143 C144 -2.5(10) . . . . ?
C142 C143 C144 C145 2.7(10) . . . . ?
C143 C144 C145 C146 -0.5(10) . . . . ?
C142 C141 C146 C145 2.3(9) . . . . ?
P12 C141 C146 C145 -173.0(5) . . . . ?
C144 C145 C146 C141 -2.0(9) . . . . ?
C155 C151 C152 C153 -0.2(6) . . . . ?
Fe1 C151 C152 C153 -59.9(4) . . . . ?
C155 C151 C152 Fe1 59.7(4) . . . . ?
C151 C152 C153 C154 0.2(6) . . . . ?
Fe1 C152 C153 C154 -60.4(4) . . . . ?
C151 C152 C153 Fe1 60.5(4) . . . . ?
C152 C153 C154 C155 -0.1(6) . . . . ?
Fe1 C153 C154 C155 -60.9(4) . . . . ?
C152 C153 C154 Fe1 60.9(4) . . . . ?
C152 C151 C155 C154 0.2(7) . . . . ?
Fe1 C151 C155 C154 60.0(4) . . . . ?
C152 C151 C155 Fe1 -59.8(4) . . . . ?
C153 C154 C155 C151 -0.1(7) . . . . ?
Fe1 C154 C155 C151 -60.9(4) . . . . ?
C153 C154 C155 Fe1 60.8(4) . . . . ?
C221 P21 C21 C22 97.5(4) . . . . ?
C211 P21 C21 C22 -158.3(4) . . . . ?
Fe2 P21 C21 C22 -30.1(4) . . . . ?
P21 C21 C22 P22 11.9(6) . . . . ?
C241 P22 C22 C21 136.7(4) . . . . ?
C231 P22 C22 C21 -117.0(4) . . . . ?
Fe2 P22 C22 C21 10.6(5) . . . . ?
C208 C203 C204 C205 2.2(8) . . . . ?
C202 C203 C204 C205 -179.4(5) . . . . ?
C203 C204 C205 C206 -2.6(8) . . . . ?
C204 C205 C206 C207 2.4(9) . . . . ?
C205 C206 C207 C208 -1.9(9) . . . . ?
C206 C207 C208 C203 1.6(10) . . . . ?
C204 C203 C208 C207 -1.8(9) . . . . ?
C202 C203 C208 C207 179.8(6) . . . . ?
C221 P21 C211 C212 -139.8(5) . . . . ?
C21 P21 C211 C212 110.5(5) . . . . ?
Fe2 P21 C211 C212 -10.7(5) . . . . ?
C221 P21 C211 C216 41.4(5) . . . . ?
C21 P21 C211 C216 -68.3(5) . . . . ?
Fe2 P21 C211 C216 170.5(4) . . . . ?
C216 C211 C212 C213 -0.1(9) . . . . ?
P21 C211 C212 C213 -178.9(4) . . . . ?
C211 C212 C213 C214 0.7(9) . . . . ?
C212 C213 C214 C215 -1.4(9) . . . . ?
C213 C214 C215 C216 1.5(9) . . . . ?
C214 C215 C216 C211 -0.9(9) . . . . ?
C212 C211 C216 C215 0.2(8) . . . . ?
P21 C211 C216 C215 179.0(4) . . . . ?
C211 P21 C221 C222 57.6(5) . . . . ?
C21 P21 C221 C222 164.2(5) . . . . ?
Fe2 P21 C221 C222 -73.2(5) . . . . ?
C211 P21 C221 C226 -128.5(5) . . . . ?
C21 P21 C221 C226 -21.9(6) . . . . ?
Fe2 P21 C221 C226 100.7(5) . . . . ?
C226 C221 C222 C223 -0.7(9) . . . . ?
P21 C221 C222 C223 173.5(5) . . . . ?
C221 C222 C223 C224 -0.5(10) . . . . ?
C222 C223 C224 C225 0.8(10) . . . . ?
C223 C224 C225 C226 0.3(10) . . . . ?
C224 C225 C226 C221 -1.6(10) . . . . ?
C222 C221 C226 C225 1.8(9) . . . . ?
P21 C221 C226 C225 -172.2(5) . . . . ?
C241 P22 C231 C236 32.2(5) . . . . ?
C22 P22 C231 C236 -78.9(5) . . . . ?
Fe2 P22 C231 C236 160.5(4) . . . . ?
C241 P22 C231 C232 -156.1(5) . . . . ?
C22 P22 C231 C232 92.7(5) . . . . ?
Fe2 P22 C231 C232 -27.8(5) . . . . ?
C236 C231 C232 C233 2.5(8) . . . . ?
P22 C231 C232 C233 -169.4(5) . . . . ?
C231 C232 C233 C234 -1.3(9) . . . . ?
C232 C233 C234 C235 -0.6(9) . . . . ?
C233 C234 C235 C236 1.3(9) . . . . ?
C234 C235 C236 C231 -0.1(9) . . . . ?
C232 C231 C236 C235 -1.8(8) . . . . ?
P22 C231 C236 C235 169.9(4) . . . . ?
C231 P22 C241 C242 55.4(5) . . . . ?
C22 P22 C241 C242 160.6(5) . . . . ?
Fe2 P22 C241 C242 -76.2(5) . . . . ?
C231 P22 C241 C246 -130.0(5) . . . . ?
C22 P22 C241 C246 -24.7(6) . . . . ?
Fe2 P22 C241 C246 98.5(5) . . . . ?
C246 C241 C242 C243 0.5(9) . . . . ?
P22 C241 C242 C243 175.4(5) . . . . ?
C241 C242 C243 C244 0.1(10) . . . . ?
C242 C243 C244 C245 -0.2(10) . . . . ?
C243 C244 C245 C246 -0.4(10) . . . . ?
C244 C245 C246 C241 1.0(10) . . . . ?
C242 C241 C246 C245 -1.0(9) . . . . ?
P22 C241 C246 C245 -175.6(5) . . . . ?
C255 C251 C252 C253 -0.2(7) . . . . ?
Fe2 C251 C252 C253 -59.9(4) . . . . ?
C255 C251 C252 Fe2 59.6(4) . . . . ?
C251 C252 C253 C254 0.6(7) . . . . ?
Fe2 C252 C253 C254 -59.6(4) . . . . ?
C251 C252 C253 Fe2 60.2(4) . . . . ?
C252 C253 C254 C255 -0.7(7) . . . . ?
Fe2 C253 C254 C255 -61.0(4) . . . . ?
C252 C253 C254 Fe2 60.3(4) . . . . ?
C252 C251 C255 C254 -0.2(7) . . . . ?
Fe2 C251 C255 C254 60.0(4) . . . . ?
C252 C251 C255 Fe2 -60.2(4) . . . . ?
C253 C254 C255 C251 0.6(7) . . . . ?
Fe2 C254 C255 C251 -60.6(4) . . . . ?
C253 C254 C255 Fe2 61.1(4) . . . . ?
C311 P31 C31 C32 -128.1(5) . . . . ?
C321 P31 C31 C32 128.6(5) . . . . ?
Fe3 P31 C31 C32 0.6(5) . . . . ?
P31 C31 C32 P33 -24.8(6) . . . . ?
C31 C32 P33 C341 165.8(4) . . . . ?
C31 C32 P33 C331 -88.0(5) . . . . ?
C31 C32 P33 Fe3 40.2(5) . . . . ?
C308 C303 C304 C305 1.7(9) . . . . ?
C302 C303 C304 C305 -177.4(6) . . . . ?
C303 C304 C305 C306 0.2(10) . . . . ?
C304 C305 C306 C307 -1.8(10) . . . . ?
C305 C306 C307 C308 1.5(10) . . . . ?
C304 C303 C308 C307 -2.0(9) . . . . ?
C302 C303 C308 C307 177.1(6) . . . . ?
C306 C307 C308 C303 0.4(9) . . . . ?
C321 P31 C311 C312 -134.1(5) . . . . ?
C31 P31 C311 C312 119.0(5) . . . . ?
Fe3 P31 C311 C312 -3.0(6) . . . . ?
C321 P31 C311 C316 48.4(6) . . . . ?
C31 P31 C311 C316 -58.5(6) . . . . ?
Fe3 P31 C311 C316 179.5(4) . . . . ?
C316 C311 C312 C313 1.1(8) . . . . ?
P31 C311 C312 C313 -176.5(4) . . . . ?
C311 C312 C313 C314 -0.4(9) . . . . ?
C312 C313 C314 C315 -0.6(9) . . . . ?
C313 C314 C315 C316 0.9(10) . . . . ?
C314 C315 C316 C311 -0.3(10) . . . . ?
C312 C311 C316 C315 -0.7(9) . . . . ?
P31 C311 C316 C315 176.8(5) . . . . ?
C311 P31 C321 C326 -127.3(5) . . . . ?
C31 P31 C321 C326 -21.9(6) . . . . ?
Fe3 P31 C321 C326 100.6(5) . . . . ?
C311 P31 C321 C322 53.3(5) . . . . ?
C31 P31 C321 C322 158.7(5) . . . . ?
Fe3 P31 C321 C322 -78.7(5) . . . . ?
C326 C321 C322 C323 0.1(9) . . . . ?
P31 C321 C322 C323 179.5(5) . . . . ?
C321 C322 C323 C324 2.0(10) . . . . ?
C322 C323 C324 C325 -2.7(10) . . . . ?
C323 C324 C325 C326 1.4(10) . . . . ?
C322 C321 C326 C325 -1.4(9) . . . . ?
P31 C321 C326 C325 179.3(4) . . . . ?
C324 C325 C326 C321 0.7(9) . . . . ?
C341 P33 C331 C332 -140.7(5) . . . . ?
C32 P33 C331 C332 109.9(5) . . . . ?
Fe3 P33 C331 C332 -10.0(6) . . . . ?
C341 P33 C331 C336 45.2(5) . . . . ?
C32 P33 C331 C336 -64.2(5) . . . . ?
Fe3 P33 C331 C336 175.9(4) . . . . ?
C336 C331 C332 C333 -1.4(9) . . . . ?
P33 C331 C332 C333 -175.7(4) . . . . ?
C331 C332 C333 C334 0.6(9) . . . . ?
C332 C333 C334 C335 -0.2(9) . . . . ?
C333 C334 C335 C336 0.7(9) . . . . ?
C334 C335 C336 C331 -1.6(9) . . . . ?
C332 C331 C336 C335 1.9(9) . . . . ?
P33 C331 C336 C335 176.1(4) . . . . ?
C331 P33 C341 C342 41.9(5) . . . . ?
C32 P33 C341 C342 147.8(5) . . . . ?
Fe3 P33 C341 C342 -91.5(5) . . . . ?
C331 P33 C341 C346 -144.9(5) . . . . ?
C32 P33 C341 C346 -38.9(5) . . . . ?
Fe3 P33 C341 C346 81.8(5) . . . . ?
C346 C341 C342 C343 2.5(9) . . . . ?
P33 C341 C342 C343 176.0(5) . . . . ?
C341 C342 C343 C344 -1.1(10) . . . . ?
C342 C343 C344 C345 0.0(9) . . . . ?
C343 C344 C345 C346 -0.6(9) . . . . ?
C344 C345 C346 C341 2.1(9) . . . . ?
C342 C341 C346 C345 -3.0(8) . . . . ?
P33 C341 C346 C345 -176.5(4) . . . . ?
C355 C351 C352 C353 -0.9(6) . . . . ?
Fe3 C351 C352 C353 -60.2(4) . . . . ?
C355 C351 C352 Fe3 59.3(4) . . . . ?
C351 C352 C353 C354 0.6(6) . . . . ?
Fe3 C352 C353 C354 -59.9(4) . . . . ?
C351 C352 C353 Fe3 60.4(4) . . . . ?
C352 C353 C354 C355 -0.1(6) . . . . ?
Fe3 C353 C354 C355 -60.1(4) . . . . ?
C352 C353 C354 Fe3 60.0(4) . . . . ?
C352 C351 C355 C354 0.8(7) . . . . ?
Fe3 C351 C355 C354 60.4(4) . . . . ?
C352 C351 C355 Fe3 -59.6(4) . . . . ?
C353 C354 C355 C351 -0.4(7) . . . . ?
Fe3 C354 C355 C351 -60.9(4) . . . . ?
C353 C354 C355 Fe3 60.4(4) . . . . ?
C411 P41 C41 C42 -122.2(4) . . . . ?
C421 P41 C41 C42 132.0(4) . . . . ?
Fe4 P41 C41 C42 7.5(5) . . . . ?
P41 C41 C42 P42 -28.5(5) . . . . ?
C431 P42 C42 C41 -87.4(4) . . . . ?
C441 P42 C42 C41 167.7(4) . . . . ?
Fe4 P42 C42 C41 39.0(4) . . . . ?
C408 C403 C404 C405 -1.1(10) . . . . ?
C402 C403 C404 C405 179.2(6) . . . . ?
C403 C404 C405 C406 1.2(12) . . . . ?
C404 C405 C406 C407 0.0(13) . . . . ?
C405 C406 C407 C408 -1.1(11) . . . . ?
C404 C403 C408 C407 0.0(9) . . . . ?
C402 C403 C408 C407 179.7(6) . . . . ?
C406 C407 C408 C403 1.1(10) . . . . ?
C421 P41 C411 C412 -117.9(5) . . . . ?
C41 P41 C411 C412 136.0(5) . . . . ?
Fe4 P41 C411 C412 11.2(6) . . . . ?
C421 P41 C411 C416 63.0(5) . . . . ?
C41 P41 C411 C416 -43.1(6) . . . . ?
Fe4 P41 C411 C416 -167.9(4) . . . . ?
C416 C411 C412 C413 -3.4(9) . . . . ?
P41 C411 C412 C413 177.5(5) . . . . ?
C411 C412 C413 C414 2.8(9) . . . . ?
C412 C413 C414 C415 -1.1(9) . . . . ?
C413 C414 C415 C416 0.2(10) . . . . ?
C414 C415 C416 C411 -0.9(10) . . . . ?
C412 C411 C416 C415 2.4(9) . . . . ?
P41 C411 C416 C415 -178.4(5) . . . . ?
C411 P41 C421 C426 -158.7(5) . . . . ?
C41 P41 C421 C426 -51.0(5) . . . . ?
Fe4 P41 C421 C426 70.2(5) . . . . ?
C411 P41 C421 C422 25.1(6) . . . . ?
C41 P41 C421 C422 132.8(5) . . . . ?
Fe4 P41 C421 C422 -106.0(5) . . . . ?
C426 C421 C422 C423 0.9(9) . . . . ?
P41 C421 C422 C423 177.1(5) . . . . ?
C421 C422 C423 C424 0.0(10) . . . . ?
C422 C423 C424 C425 -0.3(11) . . . . ?
C423 C424 C425 C426 -0.5(11) . . . . ?
C422 C421 C426 C425 -1.6(10) . . . . ?
P41 C421 C426 C425 -178.1(5) . . . . ?
C424 C425 C426 C421 1.5(11) . . . . ?
C441 P42 C431 C436 -66.6(5) . . . . ?
C42 P42 C431 C436 -172.8(4) . . . . ?
Fe4 P42 C431 C436 66.0(5) . . . . ?
C441 P42 C431 C432 117.3(5) . . . . ?
C42 P42 C431 C432 11.1(5) . . . . ?
Fe4 P42 C431 C432 -110.1(5) . . . . ?
C436 C431 C432 C433 -2.7(8) . . . . ?
P42 C431 C432 C433 173.4(4) . . . . ?
C431 C432 C433 C434 0.5(9) . . . . ?
C432 C433 C434 C435 2.1(9) . . . . ?
C433 C434 C435 C436 -2.4(9) . . . . ?
C432 C431 C436 C435 2.4(8) . . . . ?
P42 C431 C436 C435 -173.9(4) . . . . ?
C434 C435 C436 C431 0.1(9) . . . . ?
C431 P42 C441 C442 -60.6(5) . . . . ?
C42 P42 C441 C442 48.1(5) . . . . ?
Fe4 P42 C441 C442 169.0(4) . . . . ?
C431 P42 C441 C446 117.2(5) . . . . ?
C42 P42 C441 C446 -134.1(5) . . . . ?
Fe4 P42 C441 C446 -13.3(5) . . . . ?
C446 C441 C442 C443 -0.2(9) . . . . ?
P42 C441 C442 C443 177.5(5) . . . . ?
C441 C442 C443 C444 -0.4(9) . . . . ?
C442 C443 C444 C445 1.2(9) . . . . ?
C443 C444 C445 C446 -1.4(9) . . . . ?
C442 C441 C446 C445 0.0(8) . . . . ?
P42 C441 C446 C445 -177.7(4) . . . . ?
C444 C445 C446 C441 0.8(9) . . . . ?
C455 C451 C452 C453 0.3(6) . . . . ?
Fe4 C451 C452 C453 -60.1(4) . . . . ?
C455 C451 C452 Fe4 60.4(4) . . . . ?
C451 C452 C453 C454 -0.3(6) . . . . ?
Fe4 C452 C453 C454 -60.9(4) . . . . ?
C451 C452 C453 Fe4 60.6(4) . . . . ?
C452 C453 C454 C455 0.2(6) . . . . ?
Fe4 C453 C454 C455 -60.6(4) . . . . ?
C452 C453 C454 Fe4 60.8(4) . . . . ?
C452 C451 C455 C454 -0.2(7) . . . . ?
Fe4 C451 C455 C454 60.1(4) . . . . ?
C452 C451 C455 Fe4 -60.3(4) . . . . ?
C453 C454 C455 C451 0.0(6) . . . . ?
Fe4 C454 C455 C451 -60.3(4) . . . . ?
C453 C454 C455 Fe4 60.3(4) . . . . ?
