#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:19:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179407 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/04/4330432.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_4330432
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            'C53 H50 B Fe N0 O2 P3'
_chemical_formula_weight         878.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.0580(10)
_cell_angle_beta                 98.6680(10)
_cell_angle_gamma                113.7440(10)
_cell_formula_units_Z            2
_cell_length_a                   10.38700(10)
_cell_length_b                   11.73090(10)
_cell_length_c                   20.3455(2)
_cell_measurement_reflns_used    9321
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.06
_cell_measurement_theta_min      2.25
_cell_volume                     2187.35(4)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42443
_diffrn_reflns_theta_full        65.11
_diffrn_reflns_theta_max         65.11
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    4.123
_exptl_absorpt_correction_T_max  0.6833
_exptl_absorpt_correction_T_min  0.2642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         7294
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0418P)²+1.6297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                7073
_reflns_number_total             7294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301704f_si_002_10.cif
_cod_data_source_block           FeOAc
_cod_database_code               4330432
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.01869(3) 0.11829(2) 0.334172(14) 0.01417(8) Uani 1 1 d .
O1 O 0.09135(15) 0.29961(12) 0.38818(7) 0.0271(3) Uani 1 1 d .
C46 C 0.02018(19) 0.25435(17) 0.43137(9) 0.0179(4) Uani 1 1 d .
C47 C 0.0381(2) 0.3371(2) 0.49810(11) 0.0293(5) Uani 1 1 d .
H47A H -0.0409 0.2927 0.5195 0.044 Uiso 1 1 calc R
H47B H 0.0364 0.4172 0.4906 0.044 Uiso 1 1 calc R
H47C H 0.1306 0.3556 0.5281 0.044 Uiso 1 1 calc R
O2 O -0.06646(16) 0.13742(13) 0.41541(7) 0.0294(3) Uani 1 1 d .
B1 B 0.0004(2) -0.06721(19) 0.17668(10) 0.0156(4) Uani 1 1 d D
C1 C -0.00453(18) -0.15392(17) 0.10560(9) 0.0169(4) Uani 1 1 d D
C2 C 0.04380(19) -0.24982(18) 0.10702(10) 0.0200(4) Uani 1 1 d D
H2 H 0.0813 -0.2608 0.1500 0.024 Uiso 1 1 calc R
C3 C 0.0391(2) -0.32929(18) 0.04832(10) 0.0240(4) Uani 1 1 d D
H3 H 0.0733 -0.3926 0.0516 0.029 Uiso 1 1 calc R
C4 C -0.0157(2) -0.31573(19) -0.01513(10) 0.0258(4) Uani 1 1 d D
H4 H -0.0214 -0.3707 -0.0556 0.031 Uiso 1 1 calc R
C5 C -0.0621(2) -0.22075(19) -0.01870(10) 0.0259(4) Uani 1 1 d D
H5 H -0.0989 -0.2100 -0.0619 0.031 Uiso 1 1 calc R
C6 C -0.0553(2) -0.14125(18) 0.04046(10) 0.0212(4) Uani 1 1 d D
H6 H -0.0862 -0.0759 0.0366 0.025 Uiso 1 1 calc R
C7 C 0.17338(18) 0.01492(16) 0.21888(9) 0.0159(4) Uani 1 1 d .
H7A H 0.2344 0.0441 0.1861 0.019 Uiso 1 1 calc R
H7B H 0.2049 -0.0416 0.2419 0.019 Uiso 1 1 calc R
P1 P 0.19737(5) 0.15137(4) 0.28153(2) 0.01425(10) Uani 1 1 d .
C10 C 0.36913(19) 0.20889(17) 0.34495(9) 0.0164(4) Uani 1 1 d .
C11 C 0.4162(2) 0.32512(18) 0.39148(10) 0.0206(4) Uani 1 1 d .
H11 H 0.3572 0.3694 0.3915 0.025 Uiso 1 1 calc R
C12 C 0.5492(2) 0.37612(18) 0.43765(10) 0.0231(4) Uani 1 1 d .
H12 H 0.5816 0.4559 0.4686 0.028 Uiso 1 1 calc R
C13 C 0.6344(2) 0.31077(19) 0.43867(10) 0.0234(4) Uani 1 1 d .
H13 H 0.7254 0.3458 0.4701 0.028 Uiso 1 1 calc R
C14 C 0.5867(2) 0.1945(2) 0.39389(10) 0.0248(4) Uani 1 1 d .
H14 H 0.6441 0.1487 0.3954 0.030 Uiso 1 1 calc R
C15 C 0.4554(2) 0.14408(18) 0.34656(10) 0.0218(4) Uani 1 1 d .
H15 H 0.4245 0.0650 0.3152 0.026 Uiso 1 1 calc R
C16 C 0.24824(19) 0.28578(17) 0.23789(9) 0.0172(4) Uani 1 1 d .
C17 C 0.19616(19) 0.37732(17) 0.24988(10) 0.0203(4) Uani 1 1 d .
H17 H 0.1348 0.3711 0.2808 0.024 Uiso 1 1 calc R
C18 C 0.2341(2) 0.47805(18) 0.21652(10) 0.0251(4) Uani 1 1 d .
H18 H 0.1970 0.5395 0.2243 0.030 Uiso 1 1 calc R
C19 C 0.3247(2) 0.48940(19) 0.17236(10) 0.0270(4) Uani 1 1 d .
H19 H 0.3491 0.5577 0.1494 0.032 Uiso 1 1 calc R
C20 C 0.3804(2) 0.40036(19) 0.16166(10) 0.0262(4) Uani 1 1 d .
H20 H 0.4444 0.4087 0.1319 0.031 Uiso 1 1 calc R
C21 C 0.3426(2) 0.29934(18) 0.19442(9) 0.0212(4) Uani 1 1 d .
H21 H 0.3813 0.2390 0.1871 0.025 Uiso 1 1 calc R
C8 C -0.09198(19) -0.16579(16) 0.22192(9) 0.0152(4) Uani 1 1 d .
H8A H -0.0712 -0.2414 0.2169 0.018 Uiso 1 1 calc R
H8B H -0.1966 -0.1957 0.2032 0.018 Uiso 1 1 calc R
P2 P -0.04885(4) -0.09227(4) 0.31155(2) 0.01368(10) Uani 1 1 d .
C22 C 0.09231(18) -0.13189(17) 0.35407(9) 0.0158(4) Uani 1 1 d .
C23 C 0.1860(2) -0.04866(18) 0.41409(10) 0.0217(4) Uani 1 1 d .
H23 H 0.1779 0.0275 0.4306 0.026 Uiso 1 1 calc R
C24 C 0.2912(2) -0.0752(2) 0.45030(10) 0.0264(4) Uani 1 1 d .
H24 H 0.3542 -0.0178 0.4914 0.032 Uiso 1 1 calc R
C25 C 0.3040(2) -0.1850(2) 0.42638(10) 0.0249(4) Uani 1 1 d .
H25 H 0.3779 -0.2020 0.4502 0.030 Uiso 1 1 calc R
C26 C 0.2093(2) -0.2707(2) 0.36767(10) 0.0268(4) Uani 1 1 d .
H26 H 0.2168 -0.3475 0.3520 0.032 Uiso 1 1 calc R
C27 C 0.1033(2) -0.24458(19) 0.33166(10) 0.0225(4) Uani 1 1 d .
H27 H 0.0381 -0.3039 0.2916 0.027 Uiso 1 1 calc R
C28 C -0.19792(18) -0.19262(16) 0.34716(9) 0.0150(3) Uani 1 1 d .
C29 C -0.2042(2) -0.15229(17) 0.41426(9) 0.0195(4) Uani 1 1 d .
H29 H -0.1298 -0.0747 0.4421 0.023 Uiso 1 1 calc R
C30 C -0.3189(2) -0.22562(18) 0.44022(10) 0.0223(4) Uani 1 1 d .
H30 H -0.3234 -0.1971 0.4855 0.027 Uiso 1 1 calc R
C31 C -0.4270(2) -0.34010(18) 0.40056(10) 0.0207(4) Uani 1 1 d .
H31 H -0.5059 -0.3892 0.4184 0.025 Uiso 1 1 calc R
C32 C -0.4192(2) -0.38246(18) 0.33501(10) 0.0209(4) Uani 1 1 d .
H32 H -0.4913 -0.4621 0.3082 0.025 Uiso 1 1 calc R
C33 C -0.30620(19) -0.30893(17) 0.30837(9) 0.0184(4) Uani 1 1 d .
H33 H -0.3025 -0.3382 0.2630 0.022 Uiso 1 1 calc R
C9 C -0.07536(19) 0.03128(17) 0.16266(9) 0.0158(4) Uani 1 1 d .
H9A H -0.1632 -0.0147 0.1253 0.019 Uiso 1 1 calc R
H9B H -0.0071 0.1042 0.1475 0.019 Uiso 1 1 calc R
P3 P -0.12395(5) 0.09193(4) 0.23726(2) 0.01535(10) Uani 1 1 d .
C34 C -0.31387(19) -0.01688(16) 0.23128(9) 0.0172(4) Uani 1 1 d .
C35 C -0.3579(2) -0.04463(17) 0.29052(10) 0.0181(4) Uani 1 1 d .
H35 H -0.2899 -0.0084 0.3332 0.022 Uiso 1 1 calc R
C36 C -0.5009(2) -0.12503(18) 0.28795(10) 0.0209(4) Uani 1 1 d .
H36 H -0.5297 -0.1455 0.3286 0.025 Uiso 1 1 calc R
C37 C -0.6012(2) -0.17521(17) 0.22636(11) 0.0225(4) Uani 1 1 d .
H37 H -0.6988 -0.2306 0.2246 0.027 Uiso 1 1 calc R
C38 C -0.5593(2) -0.14473(19) 0.16726(11) 0.0253(4) Uani 1 1 d .
H38 H -0.6288 -0.1777 0.1251 0.030 Uiso 1 1 calc R
C39 C -0.4162(2) -0.06627(19) 0.16935(10) 0.0239(4) Uani 1 1 d .
H39 H -0.3878 -0.0462 0.1286 0.029 Uiso 1 1 calc R
C40 C -0.15128(19) 0.23366(17) 0.22467(10) 0.0190(4) Uani 1 1 d .
C41 C -0.1883(2) 0.2967(2) 0.27669(11) 0.0282(4) Uani 1 1 d .
H41 H -0.1923 0.2695 0.3185 0.034 Uiso 1 1 calc R
C42 C -0.2194(3) 0.3985(2) 0.26787(12) 0.0351(5) Uani 1 1 d .
H42 H -0.2452 0.4405 0.3034 0.042 Uiso 1 1 calc R
C43 C -0.2128(2) 0.4392(2) 0.20719(12) 0.0324(5) Uani 1 1 d .
H43 H -0.2346 0.5088 0.2011 0.039 Uiso 1 1 calc R
C44 C -0.1747(2) 0.3787(2) 0.15569(11) 0.0291(5) Uani 1 1 d .
H44 H -0.1688 0.4076 0.1144 0.035 Uiso 1 1 calc R
C45 C -0.1448(2) 0.27527(19) 0.16406(10) 0.0239(4) Uani 1 1 d .
H45 H -0.1199 0.2331 0.1282 0.029 Uiso 1 1 calc R
C1B C 0.5902(2) 0.4417(2) -0.00694(12) 0.0333(5) Uani 1 1 d .
H1B H 0.6523 0.4013 -0.0118 0.040 Uiso 1 1 calc R
C2B C 0.6424(2) 0.5600(2) 0.03591(11) 0.0318(5) Uani 1 1 d .
H2B H 0.7403 0.6011 0.0606 0.038 Uiso 1 1 calc R
C3B C 0.5523(3) 0.6188(2) 0.04296(11) 0.0343(5) Uani 1 1 d .
H3B H 0.5881 0.7005 0.0725 0.041 Uiso 1 1 calc R
C1T C 0.6291(3) 1.0164(3) -0.01773(13) 0.0443(6) Uani 1 1 d .
H1T H 0.7176 1.0276 -0.0298 0.053 Uiso 1 1 calc R
C2T C 0.5199(3) 0.8962(3) -0.02716(13) 0.0482(7) Uani 1 1 d .
H2T H 0.5328 0.8238 -0.0460 0.058 Uiso 1 1 calc R
C3T C 0.3909(3) 0.8795(2) -0.00940(13) 0.0453(6) Uani 1 1 d .
H3T H 0.3160 0.7958 -0.0160 0.054 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'
N N 0.0311 0.0180 '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
O2 Fe1 O1 64.67(6) . .
O2 Fe1 P3 113.52(5) . .
O1 Fe1 P3 109.49(4) . .
O2 Fe1 P1 154.45(5) . .
O1 Fe1 P1 97.50(4) . .
P3 Fe1 P1 89.075(19) . .
O2 Fe1 P2 100.37(4) . .
O1 Fe1 P2 159.92(4) . .
P3 Fe1 P2 88.401(18) . .
P1 Fe1 P2 91.649(19) . .
O2 Fe1 C46 32.37(6) . .
O1 Fe1 C46 32.60(6) . .
P3 Fe1 C46 118.98(5) . .
P1 Fe1 C46 126.37(5) . .
P2 Fe1 C46 130.25(5) . .
C46 O1 Fe1 88.11(11) . .
O2 C46 O1 117.35(17) . .
O2 C46 C47 121.62(17) . .
O1 C46 C47 121.03(17) . .
O2 C46 Fe1 58.83(9) . .
O1 C46 Fe1 59.29(9) . .
C47 C46 Fe1 171.84(14) . .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C46 O2 Fe1 88.80(11) . .
C1 B1 C8 107.76(14) . .
C1 B1 C9 111.58(14) . .
C8 B1 C9 108.68(14) . .
C1 B1 C7 107.96(14) . .
C8 B1 C7 109.89(14) . .
C9 B1 C7 110.89(14) . .
C6 C1 C2 115.42(17) . .
C6 C1 B1 124.58(16) . .
C2 C1 B1 120.00(16) . .
C3 C2 C1 122.92(18) . .
C3 C2 H2 118.5 . .
C1 C2 H2 118.5 . .
C4 C3 C2 119.74(18) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C5 C4 C3 119.07(18) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C4 C5 C6 120.45(18) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C5 C6 C1 122.36(18) . .
C5 C6 H6 118.8 . .
C1 C6 H6 118.8 . .
B1 C7 P1 111.07(12) . .
B1 C7 H7A 109.4 . .
P1 C7 H7A 109.4 . .
B1 C7 H7B 109.4 . .
P1 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
C7 P1 C10 110.23(8) . .
C7 P1 C16 105.19(8) . .
C10 P1 C16 98.11(8) . .
C7 P1 Fe1 114.63(6) . .
C10 P1 Fe1 109.61(6) . .
C16 P1 Fe1 117.75(6) . .
C15 C10 C11 119.12(17) . .
C15 C10 P1 122.68(14) . .
C11 C10 P1 118.16(14) . .
C12 C11 C10 120.24(18) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C13 C12 C11 120.11(18) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C14 C13 C12 119.82(18) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C13 C14 C15 120.46(18) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C10 C15 C14 120.22(18) . .
C10 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C17 C16 C21 119.13(17) . .
C17 C16 P1 120.17(14) . .
C21 C16 P1 120.67(14) . .
C16 C17 C18 119.96(18) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C19 C18 C17 120.66(19) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C18 C19 C20 119.65(18) . .
C18 C19 H19 120.2 . .
C20 C19 H19 120.2 . .
C21 C20 C19 120.04(19) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C16 120.51(19) . .
C20 C21 H21 119.7 . .
C16 C21 H21 119.7 . .
B1 C8 P2 113.03(12) . .
B1 C8 H8A 109.0 . .
P2 C8 H8A 109.0 . .
B1 C8 H8B 109.0 . .
P2 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
C8 P2 C22 106.77(8) . .
C8 P2 C28 106.55(8) . .
C22 P2 C28 97.75(8) . .
C8 P2 Fe1 114.62(6) . .
C22 P2 Fe1 111.53(6) . .
C28 P2 Fe1 117.88(6) . .
C23 C22 C27 118.70(17) . .
C23 C22 P2 117.91(14) . .
C27 C22 P2 123.24(14) . .
C24 C23 C22 120.97(19) . .
C24 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C25 C24 C23 119.72(18) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C24 C25 C26 120.17(18) . .
C24 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
C25 C26 C27 120.11(19) . .
C25 C26 H26 119.9 . .
C27 C26 H26 119.9 . .
C26 C27 C22 120.28(18) . .
C26 C27 H27 119.9 . .
C22 C27 H27 119.9 . .
C33 C28 C29 118.58(16) . .
C33 C28 P2 121.29(14) . .
C29 C28 P2 120.13(13) . .
C30 C29 C28 120.09(17) . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C31 C30 C29 120.57(18) . .
C31 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
C32 C31 C30 119.66(17) . .
C32 C31 H31 120.2 . .
C30 C31 H31 120.2 . .
C31 C32 C33 120.12(17) . .
C31 C32 H32 119.9 . .
C33 C32 H32 119.9 . .
C32 C33 C28 120.94(17) . .
C32 C33 H33 119.5 . .
C28 C33 H33 119.5 . .
B1 C9 P3 113.08(12) . .
B1 C9 H9A 109.0 . .
P3 C9 H9A 109.0 . .
B1 C9 H9B 109.0 . .
P3 C9 H9B 109.0 . .
H9A C9 H9B 107.8 . .
C9 P3 C40 108.78(8) . .
C9 P3 C34 106.25(8) . .
C40 P3 C34 97.72(8) . .
C9 P3 Fe1 114.71(6) . .
C40 P3 Fe1 114.66(6) . .
C34 P3 Fe1 113.15(6) . .
C35 C34 C39 119.16(17) . .
C35 C34 P3 118.97(14) . .
C39 C34 P3 121.77(14) . .
C34 C35 C36 120.48(17) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C37 C36 C35 120.05(18) . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C36 C37 C38 119.90(17) . .
C36 C37 H37 120.1 . .
C38 C37 H37 120.1 . .
C37 C38 C39 120.29(18) . .
C37 C38 H38 119.9 . .
C39 C38 H38 119.9 . .
C38 C39 C34 120.07(18) . .
C38 C39 H39 120.0 . .
C34 C39 H39 120.0 . .
C45 C40 C41 119.05(18) . .
C45 C40 P3 122.49(15) . .
C41 C40 P3 118.35(15) . .
C42 C41 C40 120.5(2) . .
C42 C41 H41 119.7 . .
C40 C41 H41 119.7 . .
C41 C42 C43 120.0(2) . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C44 C43 C42 120.05(19) . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C43 C44 C45 120.1(2) . .
C43 C44 H44 119.9 . .
C45 C44 H44 119.9 . .
C40 C45 C44 120.22(19) . .
C40 C45 H45 119.9 . .
C44 C45 H45 119.9 . .
C2B C1B C3B 120.3(2) . 2_665
C2B C1B H1B 119.8 . .
C3B C1B H1B 119.8 2_665 .
C1B C2B C3B 119.9(2) . .
C1B C2B H2B 120.1 . .
C3B C2B H2B 120.1 . .
C2B C3B C1B 119.8(2) . 2_665
C2B C3B H3B 120.1 . .
C1B C3B H3B 120.1 2_665 .
C2T C1T C3T 119.3(3) . 2_675
C2T C1T H1T 120.4 . .
C3T C1T H1T 120.4 2_675 .
C1T C2T C3T 120.5(3) . .
C1T C2T H2T 119.7 . .
C3T C2T H2T 119.7 . .
C1T C3T C2T 120.2(2) 2_675 .
C1T C3T H3T 119.9 2_675 .
C2T C3T H3T 119.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O2 2.0151(14) .
Fe1 O1 2.0257(13) .
Fe1 P3 2.1812(5) .
Fe1 P1 2.2087(5) .
Fe1 P2 2.2347(5) .
Fe1 C46 2.3547(19) .
O1 C46 1.269(2) .
C46 O2 1.261(2) .
C46 C47 1.493(3) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
B1 C1 1.629(3) .
B1 C8 1.666(3) .
B1 C9 1.671(3) .
B1 C7 1.674(2) .
C1 C6 1.402(3) .
C1 C2 1.407(3) .
C2 C3 1.390(3) .
C2 H2 0.9500 .
C3 C4 1.388(3) .
C3 H3 0.9500 .
C4 C5 1.387(3) .
C4 H4 0.9500 .
C5 C6 1.389(3) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 P1 1.8056(18) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
P1 C10 1.8427(18) .
P1 C16 1.8484(18) .
C10 C15 1.389(3) .
C10 C11 1.399(3) .
C11 C12 1.390(3) .
C11 H11 0.9500 .
C12 C13 1.385(3) .
C12 H12 0.9500 .
C13 C14 1.381(3) .
C13 H13 0.9500 .
C14 C15 1.391(3) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.393(3) .
C16 C21 1.394(3) .
C17 C18 1.394(3) .
C17 H17 0.9500 .
C18 C19 1.378(3) .
C18 H18 0.9500 .
C19 C20 1.391(3) .
C19 H19 0.9500 .
C20 C21 1.389(3) .
C20 H20 0.9500 .
C21 H21 0.9500 .
C8 P2 1.8087(17) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
P2 C22 1.8422(17) .
P2 C28 1.8488(18) .
C22 C23 1.391(3) .
C22 C27 1.391(3) .
C23 C24 1.390(3) .
C23 H23 0.9500 .
C24 C25 1.376(3) .
C24 H24 0.9500 .
C25 C26 1.385(3) .
C25 H25 0.9500 .
C26 C27 1.391(3) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C33 1.394(3) .
C28 C29 1.401(3) .
C29 C30 1.390(3) .
C29 H29 0.9500 .
C30 C31 1.387(3) .
C30 H30 0.9500 .
C31 C32 1.383(3) .
C31 H31 0.9500 .
C32 C33 1.386(3) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C9 P3 1.8118(18) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
P3 C40 1.8407(18) .
P3 C34 1.8417(18) .
C34 C35 1.387(3) .
C34 C39 1.396(3) .
C35 C36 1.390(3) .
C35 H35 0.9500 .
C36 C37 1.381(3) .
C36 H36 0.9500 .
C37 C38 1.384(3) .
C37 H37 0.9500 .
C38 C39 1.388(3) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C45 1.389(3) .
C40 C41 1.396(3) .
C41 C42 1.384(3) .
C41 H41 0.9500 .
C42 C43 1.386(3) .
C42 H42 0.9500 .
C43 C44 1.379(3) .
C43 H43 0.9500 .
C44 C45 1.395(3) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C1B C2B 1.376(3) .
C1B C3B 1.383(3) 2_665
C1B H1B 0.9500 .
C2B C3B 1.380(3) .
C2B H2B 0.9500 .
C3B C1B 1.383(3) 2_665
C3B H3B 0.9500 .
C1T C2T 1.372(4) .
C1T C3T 1.374(4) 2_675
C1T H1T 0.9500 .
C2T C3T 1.385(4) .
C2T H2T 0.9500 .
C3T C1T 1.374(4) 2_675
C3T H3T 0.9500 .
