#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:40:30 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301839 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/04/4330435.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_4330435
loop_
_publ_author_name
'Caroline T. Saouma'
'Connie C. Lu'
'Jonas C. Peters'
_publ_section_title
;
 Mononuclear Five- and Six-Coordinate Iron Hydrazido and Hydrazine Species
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10043
_journal_page_last               10054
_journal_paper_doi               10.1021/ic301704f
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C52 H51 B Fe O2 P3'
_chemical_formula_weight         867.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.1960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.12850(10)
_cell_length_b                   39.1720(5)
_cell_length_c                   11.76110(10)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      4.19
_cell_volume                     4350.58(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            40077
_diffrn_reflns_theta_full        65.07
_diffrn_reflns_theta_max         65.07
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    4.137
_exptl_absorpt_correction_T_max  0.8198
_exptl_absorpt_correction_T_min  0.2884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       plate
_exptl_crystal_F_000             1820
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         7392
_refine_ls_number_restraints     618
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0440P)²+3.3576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                6744
_reflns_number_total             7392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301704f_si_002_13.cif
_cod_data_source_block           Fe2OArO
_cod_database_code               4330435
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.85144(3) 0.082345(8) 0.77963(3) 0.01974(10) Uani 1 1 d U
O1 O 0.79974(17) 0.04102(4) 0.83153(16) 0.0348(4) Uani 1 1 d U
C46 C 0.8976(2) 0.02115(6) 0.9143(2) 0.0294(5) Uani 1 1 d U
C47 C 0.9548(3) -0.00713(6) 0.8770(2) 0.0314(5) Uani 1 1 d U
H47 H 0.9248 -0.0124 0.7926 0.038 Uiso 1 1 calc R
C48 C 1.0558(3) -0.02799(6) 0.9613(2) 0.0322(5) Uani 1 1 d U
H48 H 1.0930 -0.0471 0.9330 0.039 Uiso 1 1 calc R
B1 B 0.9248(2) 0.15962(6) 0.6565(2) 0.0182(5) Uani 1 1 d DU
C1 C 0.9648(2) 0.19529(5) 0.60296(18) 0.0199(4) Uani 1 1 d DU
C2 C 1.0311(2) 0.22186(6) 0.6831(2) 0.0271(5) Uani 1 1 d DU
H2 H 1.0477 0.2190 0.7674 0.033 Uiso 1 1 calc R
C3 C 1.0736(3) 0.25218(6) 0.6456(2) 0.0301(5) Uani 1 1 d DU
H3 H 1.1172 0.2695 0.7036 0.036 Uiso 1 1 calc R
C4 C 1.0529(3) 0.25719(6) 0.5244(2) 0.0311(5) Uani 1 1 d DU
H4 H 1.0822 0.2778 0.4979 0.037 Uiso 1 1 calc R
C5 C 0.9887(3) 0.23163(7) 0.4428(2) 0.0389(6) Uani 1 1 d DU
H5 H 0.9736 0.2346 0.3588 0.047 Uiso 1 1 calc R
C6 C 0.9458(3) 0.20159(6) 0.4818(2) 0.0313(5) Uani 1 1 d DU
H6 H 0.9014 0.1845 0.4229 0.038 Uiso 1 1 calc R
C7 C 0.8121(2) 0.13698(5) 0.54220(18) 0.0189(4) Uani 1 1 d DU
H7A H 0.8353 0.1411 0.4685 0.023 Uiso 1 1 calc R
H7B H 0.7156 0.1460 0.5254 0.023 Uiso 1 1 calc R
P1 P 0.80799(5) 0.091124(13) 0.56417(5) 0.01862(12) Uani 1 1 d DU
C10 C 0.6481(2) 0.07389(5) 0.44678(18) 0.0201(4) Uani 1 1 d DU
C11 C 0.5565(2) 0.09335(6) 0.35079(19) 0.0233(4) Uani 1 1 d DU
H11 H 0.5739 0.1170 0.3455 0.028 Uiso 1 1 calc R
C12 C 0.4400(2) 0.07813(6) 0.2633(2) 0.0281(5) Uani 1 1 d DU
H12 H 0.3784 0.0915 0.1982 0.034 Uiso 1 1 calc R
C13 C 0.4129(2) 0.04377(6) 0.2700(2) 0.0299(5) Uani 1 1 d DU
H13 H 0.3338 0.0335 0.2092 0.036 Uiso 1 1 calc R
C14 C 0.5018(2) 0.02439(6) 0.3659(2) 0.0300(5) Uani 1 1 d DU
H14 H 0.4826 0.0008 0.3714 0.036 Uiso 1 1 calc R
C15 C 0.6185(2) 0.03930(6) 0.4539(2) 0.0261(5) Uani 1 1 d DU
H15 H 0.6787 0.0259 0.5195 0.031 Uiso 1 1 calc R
C16 C 0.9454(2) 0.07252(5) 0.51624(19) 0.0213(4) Uani 1 1 d DU
C17 C 0.9685(3) 0.08341(6) 0.4124(2) 0.0280(5) Uani 1 1 d DU
H17 H 0.9117 0.1011 0.3635 0.034 Uiso 1 1 calc R
C18 C 1.0740(3) 0.06857(6) 0.3801(2) 0.0333(5) Uani 1 1 d DU
H18 H 1.0893 0.0761 0.3090 0.040 Uiso 1 1 calc R
C19 C 1.1576(3) 0.04268(6) 0.4513(2) 0.0320(5) Uani 1 1 d DU
H19 H 1.2313 0.0329 0.4299 0.038 Uiso 1 1 calc R
C20 C 1.1334(2) 0.03116(6) 0.5529(2) 0.0285(5) Uani 1 1 d DU
H20 H 1.1891 0.0132 0.6007 0.034 Uiso 1 1 calc R
C21 C 1.0275(2) 0.04594(5) 0.58511(19) 0.0233(4) Uani 1 1 d DU
H21 H 1.0107 0.0379 0.6548 0.028 Uiso 1 1 calc R
C8 C 1.0788(2) 0.13936(5) 0.72110(18) 0.0194(4) Uani 1 1 d DU
H8A H 1.1529 0.1567 0.7584 0.023 Uiso 1 1 calc R
H8B H 1.1024 0.1280 0.6557 0.023 Uiso 1 1 calc R
P2 P 1.08880(5) 0.107574(13) 0.83706(5) 0.01902(12) Uani 1 1 d DU
C22 C 1.1564(2) 0.13006(5) 0.98379(18) 0.0206(4) Uani 1 1 d DU
C23 C 1.0926(2) 0.12555(6) 1.06927(19) 0.0254(5) Uani 1 1 d DU
H23 H 1.0135 0.1107 1.0517 0.030 Uiso 1 1 calc R
C24 C 1.1439(3) 0.14264(6) 1.1804(2) 0.0306(5) Uani 1 1 d DU
H24 H 1.0992 0.1396 1.2381 0.037 Uiso 1 1 calc R
C25 C 1.2601(3) 0.16409(6) 1.2073(2) 0.0321(5) Uani 1 1 d DU
H25 H 1.2945 0.1759 1.2830 0.039 Uiso 1 1 calc R
C26 C 1.3254(3) 0.16825(6) 1.1237(2) 0.0322(5) Uani 1 1 d DU
H26 H 1.4057 0.1827 1.1425 0.039 Uiso 1 1 calc R
C27 C 1.2751(2) 0.15150(6) 1.0127(2) 0.0271(5) Uani 1 1 d DU
H27 H 1.3210 0.1545 0.9558 0.032 Uiso 1 1 calc R
C28 C 1.2337(2) 0.07843(5) 0.84815(19) 0.0227(4) Uani 1 1 d DU
C29 C 1.2381(2) 0.04693(6) 0.9045(2) 0.0295(5) Uani 1 1 d DU
H29 H 1.1711 0.0418 0.9414 0.035 Uiso 1 1 calc R
C30 C 1.3400(3) 0.02295(6) 0.9068(2) 0.0381(6) Uani 1 1 d DU
H30 H 1.3414 0.0013 0.9439 0.046 Uiso 1 1 calc R
C31 C 1.4399(3) 0.03057(7) 0.8549(2) 0.0372(6) Uani 1 1 d DU
H31 H 1.5101 0.0143 0.8569 0.045 Uiso 1 1 calc R
C32 C 1.4367(2) 0.06187(6) 0.8005(2) 0.0326(5) Uani 1 1 d DU
H32 H 1.5054 0.0671 0.7655 0.039 Uiso 1 1 calc R
C33 C 1.3340(2) 0.08579(6) 0.7964(2) 0.0272(5) Uani 1 1 d DU
H33 H 1.3322 0.1072 0.7581 0.033 Uiso 1 1 calc R
C9 C 0.8546(2) 0.17008(5) 0.76151(18) 0.0194(4) Uani 1 1 d DU
H9A H 0.7949 0.1906 0.7325 0.023 Uiso 1 1 calc R
H9B H 0.9329 0.1764 0.8377 0.023 Uiso 1 1 calc R
P3 P 0.74797(5) 0.137309(13) 0.79774(5) 0.01967(12) Uani 1 1 d DU
C34 C 0.7428(2) 0.14599(6) 0.94890(18) 0.0226(4) Uani 1 1 d DU
C35 C 0.7896(2) 0.17640(6) 1.0123(2) 0.0278(5) Uani 1 1 d DU
H35 H 0.8268 0.1941 0.9773 0.033 Uiso 1 1 calc R
C36 C 0.7817(3) 0.18067(6) 1.1271(2) 0.0332(5) Uani 1 1 d DU
H36 H 0.8157 0.2011 1.1714 0.040 Uiso 1 1 calc R
C37 C 0.7247(3) 0.15531(7) 1.1769(2) 0.0336(5) Uani 1 1 d DU
H37 H 0.7166 0.1587 1.2540 0.040 Uiso 1 1 calc R
C38 C 0.6794(3) 0.12496(7) 1.1146(2) 0.0376(6) Uani 1 1 d DU
H38 H 0.6414 0.1074 1.1495 0.045 Uiso 1 1 calc R
C39 C 0.6895(3) 0.12020(6) 1.0019(2) 0.0320(5) Uani 1 1 d DU
H39 H 0.6599 0.0992 0.9600 0.038 Uiso 1 1 calc R
C40 C 0.5646(2) 0.14644(6) 0.69895(18) 0.0222(4) Uani 1 1 d DU
C41 C 0.4966(2) 0.17617(6) 0.7147(2) 0.0290(5) Uani 1 1 d DU
H41 H 0.5445 0.1915 0.7792 0.035 Uiso 1 1 calc R
C42 C 0.3595(3) 0.18348(7) 0.6367(2) 0.0346(5) Uani 1 1 d DU
H42 H 0.3135 0.2036 0.6483 0.041 Uiso 1 1 calc R
C43 C 0.2898(2) 0.16131(7) 0.5419(2) 0.0371(6) Uani 1 1 d DU
H43 H 0.1966 0.1664 0.4877 0.044 Uiso 1 1 calc R
C44 C 0.3560(3) 0.13196(7) 0.5266(2) 0.0367(6) Uani 1 1 d DU
H44 H 0.3081 0.1168 0.4616 0.044 Uiso 1 1 calc R
C45 C 0.4920(2) 0.12429(6) 0.6051(2) 0.0281(5) Uani 1 1 d DU
H45 H 0.5359 0.1037 0.5945 0.034 Uiso 1 1 calc R
O1T O 0.4402(2) 0.24193(5) 0.31419(16) 0.0478(5) Uani 1 1 d DU
C1T C 0.5831(3) 0.23161(8) 0.3745(3) 0.0477(7) Uani 1 1 d DU
H1T1 H 0.6480 0.2477 0.3562 0.057 Uiso 1 1 calc R
H1T2 H 0.5982 0.2086 0.3469 0.057 Uiso 1 1 calc R
C2T C 0.6110(3) 0.23134(8) 0.5090(3) 0.0481(7) Uani 1 1 d DU
H2T1 H 0.7092 0.2385 0.5567 0.058 Uiso 1 1 calc R
H2T2 H 0.5942 0.2084 0.5366 0.058 Uiso 1 1 calc R
C3T C 0.5043(3) 0.25712(7) 0.5202(2) 0.0419(6) Uani 1 1 d DU
H3T1 H 0.4784 0.2523 0.5921 0.050 Uiso 1 1 calc R
H3T2 H 0.5412 0.2807 0.5262 0.050 Uiso 1 1 calc R
C4T C 0.3808(3) 0.25181(7) 0.4037(2) 0.0421(6) Uani 1 1 d DU
H4T1 H 0.3179 0.2337 0.4138 0.050 Uiso 1 1 calc R
H4T2 H 0.3254 0.2731 0.3787 0.050 Uiso 1 1 calc R
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Fe1 P1 119.69(6) . .
O1 Fe1 P3 123.78(6) . .
P1 Fe1 P3 92.55(2) . .
O1 Fe1 P2 128.31(5) . .
P1 Fe1 P2 91.15(2) . .
P3 Fe1 P2 91.69(2) . .
C46 O1 Fe1 120.87(14) . .
O1 C46 C48 121.8(2) . 3_757
O1 C46 C47 120.6(2) . .
C48 C46 C47 117.6(2) 3_757 .
C46 C47 C48 121.4(2) . .
C46 C47 H47 119.3 . .
C48 C47 H47 119.3 . .
C46 C48 C47 121.0(2) 3_757 .
C46 C48 H48 119.5 3_757 .
C47 C48 H48 119.5 . .
C1 B1 C8 105.08(16) . .
C1 B1 C7 109.54(16) . .
C8 B1 C7 111.61(16) . .
C1 B1 C9 107.61(16) . .
C8 B1 C9 110.81(16) . .
C7 B1 C9 111.88(16) . .
C6 C1 C2 114.4(2) . .
C6 C1 B1 125.65(19) . .
C2 C1 B1 119.86(18) . .
C3 C2 C1 123.3(2) . .
C3 C2 H2 118.4 . .
C1 C2 H2 118.4 . .
C4 C3 C2 120.2(2) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 118.3(2) . .
C3 C4 H4 120.8 . .
C5 C4 H4 120.8 . .
C4 C5 C6 120.7(2) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C5 C6 C1 123.1(2) . .
C5 C6 H6 118.5 . .
C1 C6 H6 118.5 . .
B1 C7 P1 117.04(14) . .
B1 C7 H7A 108.0 . .
P1 C7 H7A 108.0 . .
B1 C7 H7B 108.0 . .
P1 C7 H7B 108.0 . .
H7A C7 H7B 107.3 . .
C7 P1 C16 106.88(10) . .
C7 P1 C10 108.42(9) . .
C16 P1 C10 100.61(9) . .
C7 P1 Fe1 106.43(7) . .
C16 P1 Fe1 113.12(7) . .
C10 P1 Fe1 120.63(7) . .
C15 C10 C11 118.84(19) . .
C15 C10 P1 117.51(16) . .
C11 C10 P1 123.65(16) . .
C12 C11 C10 120.1(2) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C13 C12 C11 120.6(2) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C12 C13 C14 119.7(2) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C13 C14 C15 120.2(2) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C14 C15 C10 120.5(2) . .
C14 C15 H15 119.8 . .
C10 C15 H15 119.8 . .
C17 C16 C21 119.0(2) . .
C17 C16 P1 122.42(16) . .
C21 C16 P1 118.57(16) . .
C18 C17 C16 120.2(2) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 120.2(2) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C20 C19 C18 120.0(2) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 C21 119.8(2) . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C20 C21 C16 120.7(2) . .
C20 C21 H21 119.6 . .
C16 C21 H21 119.6 . .
B1 C8 P2 117.12(14) . .
B1 C8 H8A 108.0 . .
P2 C8 H8A 108.0 . .
B1 C8 H8B 108.0 . .
P2 C8 H8B 108.0 . .
H8A C8 H8B 107.3 . .
C8 P2 C28 107.84(10) . .
C8 P2 C22 106.07(9) . .
C28 P2 C22 102.47(9) . .
C8 P2 Fe1 106.55(7) . .
C28 P2 Fe1 116.70(7) . .
C22 P2 Fe1 116.54(7) . .
C23 C22 C27 118.9(2) . .
C23 C22 P2 120.43(16) . .
C27 C22 P2 120.70(16) . .
C22 C23 C24 120.4(2) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C25 C24 C23 120.2(2) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C26 C25 C24 119.7(2) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
C25 C26 C27 120.6(2) . .
C25 C26 H26 119.7 . .
C27 C26 H26 119.7 . .
C26 C27 C22 120.2(2) . .
C26 C27 H27 119.9 . .
C22 C27 H27 119.9 . .
C33 C28 C29 119.3(2) . .
C33 C28 P2 122.32(17) . .
C29 C28 P2 118.31(17) . .
C30 C29 C28 120.3(2) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
C29 C30 C31 120.0(2) . .
C29 C30 H30 120.0 . .
C31 C30 H30 120.0 . .
C32 C31 C30 119.8(2) . .
C32 C31 H31 120.1 . .
C30 C31 H31 120.1 . .
C31 C32 C33 120.6(2) . .
C31 C32 H32 119.7 . .
C33 C32 H32 119.7 . .
C32 C33 C28 120.1(2) . .
C32 C33 H33 119.9 . .
C28 C33 H33 119.9 . .
B1 C9 P3 116.30(14) . .
B1 C9 H9A 108.2 . .
P3 C9 H9A 108.2 . .
B1 C9 H9B 108.2 . .
P3 C9 H9B 108.2 . .
H9A C9 H9B 107.4 . .
C9 P3 C34 108.89(10) . .
C9 P3 C40 105.32(9) . .
C34 P3 C40 101.59(9) . .
C9 P3 Fe1 106.94(7) . .
C34 P3 Fe1 114.42(7) . .
C40 P3 Fe1 119.05(7) . .
C39 C34 C35 119.5(2) . .
C39 C34 P3 116.86(17) . .
C35 C34 P3 123.66(16) . .
C36 C35 C34 119.6(2) . .
C36 C35 H35 120.2 . .
C34 C35 H35 120.2 . .
C37 C36 C35 120.3(2) . .
C37 C36 H36 119.9 . .
C35 C36 H36 119.9 . .
C36 C37 C38 120.2(2) . .
C36 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
C39 C38 C37 119.9(2) . .
C39 C38 H38 120.0 . .
C37 C38 H38 120.0 . .
C38 C39 C34 120.5(2) . .
C38 C39 H39 119.8 . .
C34 C39 H39 119.8 . .
C45 C40 C41 118.8(2) . .
C45 C40 P3 120.39(17) . .
C41 C40 P3 120.80(17) . .
C42 C41 C40 120.4(2) . .
C42 C41 H41 119.8 . .
C40 C41 H41 119.8 . .
C43 C42 C41 119.9(2) . .
C43 C42 H42 120.1 . .
C41 C42 H42 120.1 . .
C44 C43 C42 119.9(2) . .
C44 C43 H43 120.1 . .
C42 C43 H43 120.1 . .
C43 C44 C45 120.5(2) . .
C43 C44 H44 119.7 . .
C45 C44 H44 119.7 . .
C44 C45 C40 120.5(2) . .
C44 C45 H45 119.7 . .
C40 C45 H45 119.7 . .
C1T O1T C4T 109.3(2) . .
O1T C1T C2T 107.3(2) . .
O1T C1T H1T1 110.3 . .
C2T C1T H1T1 110.3 . .
O1T C1T H1T2 110.3 . .
C2T C1T H1T2 110.3 . .
H1T1 C1T H1T2 108.5 . .
C1T C2T C3T 102.6(2) . .
C1T C2T H2T1 111.2 . .
C3T C2T H2T1 111.2 . .
C1T C2T H2T2 111.2 . .
C3T C2T H2T2 111.2 . .
H2T1 C2T H2T2 109.2 . .
C4T C3T C2T 102.3(2) . .
C4T C3T H3T1 111.3 . .
C2T C3T H3T1 111.3 . .
C4T C3T H3T2 111.3 . .
C2T C3T H3T2 111.3 . .
H3T1 C3T H3T2 109.2 . .
O1T C4T C3T 106.0(2) . .
O1T C4T H4T1 110.5 . .
C3T C4T H4T1 110.5 . .
O1T C4T H4T2 110.5 . .
C3T C4T H4T2 110.5 . .
H4T1 C4T H4T2 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.8705(16) .
Fe1 P1 2.4345(6) .
Fe1 P3 2.4374(6) .
Fe1 P2 2.4573(6) .
O1 C46 1.356(3) .
C46 C48 1.391(3) 3_757
C46 C47 1.393(3) .
C47 C48 1.401(3) .
C47 H47 0.9500 .
C48 C46 1.391(3) 3_757
C48 H48 0.9500 .
B1 C1 1.642(3) .
B1 C8 1.668(3) .
B1 C7 1.670(3) .
B1 C9 1.683(3) .
C1 C6 1.389(3) .
C1 C2 1.402(3) .
C2 C3 1.389(3) .
C2 H2 0.9500 .
C3 C4 1.377(3) .
C3 H3 0.9500 .
C4 C5 1.377(3) .
C4 H4 0.9500 .
C5 C6 1.388(3) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 P1 1.817(2) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
P1 C16 1.831(2) .
P1 C10 1.835(2) .
C10 C15 1.397(3) .
C10 C11 1.400(3) .
C11 C12 1.388(3) .
C11 H11 0.9500 .
C12 C13 1.382(3) .
C12 H12 0.9500 .
C13 C14 1.387(3) .
C13 H13 0.9500 .
C14 C15 1.387(3) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.391(3) .
C16 C21 1.394(3) .
C17 C18 1.385(3) .
C17 H17 0.9500 .
C18 C19 1.390(3) .
C18 H18 0.9500 .
C19 C20 1.381(3) .
C19 H19 0.9500 .
C20 C21 1.386(3) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C8 P2 1.822(2) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
P2 C28 1.826(2) .
P2 C22 1.835(2) .
C22 C23 1.389(3) .
C22 C27 1.404(3) .
C23 C24 1.392(3) .
C23 H23 0.9500 .
C24 C25 1.386(3) .
C24 H24 0.9500 .
C25 C26 1.379(3) .
C25 H25 0.9500 .
C26 C27 1.383(3) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C33 1.390(3) .
C28 C29 1.394(3) .
C29 C30 1.388(3) .
C29 H29 0.9500 .
C30 C31 1.390(4) .
C30 H30 0.9500 .
C31 C32 1.378(4) .
C31 H31 0.9500 .
C32 C33 1.388(3) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C9 P3 1.825(2) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
P3 C34 1.829(2) .
P3 C40 1.835(2) .
C34 C39 1.394(3) .
C34 C35 1.395(3) .
C35 C36 1.391(3) .
C35 H35 0.9500 .
C36 C37 1.381(3) .
C36 H36 0.9500 .
C37 C38 1.385(4) .
C37 H37 0.9500 .
C38 C39 1.378(3) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C45 1.388(3) .
C40 C41 1.399(3) .
C41 C42 1.390(3) .
C41 H41 0.9500 .
C42 C43 1.388(4) .
C42 H42 0.9500 .
C43 C44 1.376(4) .
C43 H43 0.9500 .
C44 C45 1.386(3) .
C44 H44 0.9500 .
C45 H45 0.9500 .
O1T C1T 1.421(3) .
O1T C4T 1.441(3) .
C1T C2T 1.503(4) .
C1T H1T1 0.9900 .
C1T H1T2 0.9900 .
C2T C3T 1.520(4) .
C2T H2T1 0.9900 .
C2T H2T2 0.9900 .
C3T C4T 1.498(4) .
C3T H3T1 0.9900 .
C3T H3T2 0.9900 .
C4T H4T1 0.9900 .
C4T H4T2 0.9900 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168337796
