#------------------------------------------------------------------------------
#$Date: 2018-08-17 00:15:42 +0300 (Fri, 17 Aug 2018) $
#$Revision: 209822 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/60/4076053.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_4076053
loop_
_publ_author_name
'Paul, Frédéric'
'Toupet, Loic'
'Thépot, Jean-Yves'
'Costuas, Karine'
'Halet, Jean-François'
'Lapinte, Claude'
_publ_section_title
;
 Electron-Rich Piano-Stool Iron σ-Acetylides. Electronic Structures of
 Arylalkynyl Iron(III) Radical Cations
;
_journal_coden_ASTM              ORGND7
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5464
_journal_page_last               5478
_journal_paper_doi               10.1021/om0505108
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C45 H47 Br F6 Fe O P3'
_chemical_formula_weight         946.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.3820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.3126(2)
_cell_length_b                   16.3293(2)
_cell_length_c                   16.7496(2)
_cell_measurement_temperature    120(1)
_cell_volume                     4175.89(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9536
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.495
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.816
_refine_diff_density_min         -2.467
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         9536
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0826P)²+22.2426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.1821
_reflns_number_gt                7986
_reflns_number_total             9536
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0505108si20050621_123942.cif
_cod_data_source_block           fp212br
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4175.90(9)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4076053
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
O45 O -0.0537(4) 0.0559(4) 0.9785(3) 0.0645(13) Uiso 1 1 d .
C45 C -0.0550(9) 0.0169(10) 1.0004(8) 0.116(4) Uiso 1 1 d .
C46 C 0.0123(13) 0.0503(12) 0.9686(11) 0.078(4) Uiso 0.50 1 d P
O46 O -0.0898(3) 0.0789(3) 1.0147(3) 0.0493(9) Uiso 1 1 d .
Br1 Br 0.06699(4) -0.40195(3) 0.40848(3) 0.04358(17) Uani 1 1 d .
Fe1 Fe 0.16786(3) 0.14569(3) 0.33311(3) 0.01643(15) Uani 1 1 d .
P1 P 0.02651(6) 0.16109(6) 0.36122(6) 0.0191(2) Uani 1 1 d .
P2 P 0.19437(6) 0.16101(6) 0.46637(6) 0.0180(2) Uani 1 1 d .
P3 P 0.12906(8) 0.24982(8) 0.87133(7) 0.0318(3) Uani 1 1 d .
F1 F 0.0843(3) 0.3281(2) 0.8295(3) 0.0862(16) Uani 1 1 d .
F2 F 0.1751(3) 0.1708(2) 0.9108(2) 0.0614(10) Uani 1 1 d .
F3 F 0.1530(4) 0.2180(3) 0.7862(2) 0.0940(18) Uani 1 1 d .
F4 F 0.0426(3) 0.1986(3) 0.8579(5) 0.113(2) Uani 1 1 d .
F5 F 0.1065(5) 0.2788(3) 0.9564(3) 0.112(2) Uani 1 1 d .
F6 F 0.2150(3) 0.2995(3) 0.8828(4) 0.1025(19) Uani 1 1 d .
C1 C 0.2206(3) 0.1149(3) 0.2237(2) 0.0237(8) Uani 1 1 d .
C2 C 0.2897(3) 0.1433(3) 0.2790(2) 0.0242(8) Uani 1 1 d .
C3 C 0.2722(3) 0.2270(3) 0.2970(2) 0.0238(8) Uani 1 1 d .
C4 C 0.1914(3) 0.2496(2) 0.2557(2) 0.0213(8) Uani 1 1 d .
C5 C 0.1592(3) 0.1801(2) 0.2096(2) 0.0208(7) Uani 1 1 d .
C6 C 0.2178(3) 0.0344(3) 0.1808(3) 0.0333(10) Uani 1 1 d .
H6A H 0.2662 0.0011 0.2011 0.050 Uiso 1 1 calc R
H6B H 0.2215 0.0435 0.1245 0.050 Uiso 1 1 calc R
H6C H 0.1638 0.0069 0.1892 0.050 Uiso 1 1 calc R
C7 C 0.3696(3) 0.0953(3) 0.3084(3) 0.0336(10) Uani 1 1 d .
H7A H 0.4057 0.1282 0.3452 0.050 Uiso 1 1 calc R
H7B H 0.4021 0.0805 0.2638 0.050 Uiso 1 1 calc R
H7C H 0.3520 0.0467 0.3350 0.050 Uiso 1 1 calc R
C8 C 0.3359(3) 0.2846(3) 0.3410(3) 0.0334(10) Uani 1 1 d .
H8A H 0.3853 0.2541 0.3638 0.050 Uiso 1 1 calc R
H8B H 0.3076 0.3116 0.3829 0.050 Uiso 1 1 calc R
H8C H 0.3553 0.3246 0.3043 0.050 Uiso 1 1 calc R
C9 C 0.1536(3) 0.3344(3) 0.2465(3) 0.0282(9) Uani 1 1 d .
H9A H 0.0982 0.3319 0.2157 0.042 Uiso 1 1 calc R
H9B H 0.1930 0.3686 0.2195 0.042 Uiso 1 1 calc R
H9C H 0.1455 0.3568 0.2984 0.042 Uiso 1 1 calc R
C10 C 0.0852(3) 0.1815(3) 0.1457(2) 0.0283(9) Uani 1 1 d .
H10A H 0.0536 0.2321 0.1487 0.042 Uiso 1 1 calc R
H10B H 0.0464 0.1365 0.1535 0.042 Uiso 1 1 calc R
H10C H 0.1080 0.1769 0.0941 0.042 Uiso 1 1 calc R
C11 C 0.0187(3) 0.1462(3) 0.4705(2) 0.0262(8) Uani 1 1 d .
H11A H 0.0070 0.1985 0.4950 0.031 Uiso 1 1 calc R
H11B H -0.0299 0.1099 0.4788 0.031 Uiso 1 1 calc R
C12 C 0.1032(3) 0.1099(3) 0.5109(2) 0.0220(8) Uani 1 1 d .
H12A H 0.1053 0.0513 0.5017 0.026 Uiso 1 1 calc R
H12B H 0.1062 0.1196 0.5682 0.026 Uiso 1 1 calc R
C13 C -0.0292(2) 0.2583(2) 0.3386(2) 0.0215(7) Uani 1 1 d .
C14 C -0.0172(3) 0.3254(3) 0.3897(3) 0.0272(8) Uani 1 1 d .
H14 H 0.0136 0.3190 0.4393 0.033 Uiso 1 1 calc R
C15 C -0.0506(3) 0.4017(3) 0.3674(3) 0.0318(10) Uani 1 1 d .
H15 H -0.0420 0.4459 0.4022 0.038 Uiso 1 1 calc R
C16 C -0.0967(3) 0.4127(3) 0.2934(3) 0.0320(9) Uani 1 1 d .
H16 H -0.1162 0.4645 0.2774 0.038 Uiso 1 1 calc R
C17 C -0.1134(3) 0.3455(3) 0.2437(3) 0.0297(9) Uani 1 1 d .
H17 H -0.1471 0.3518 0.1955 0.036 Uiso 1 1 calc R
C18 C -0.0800(3) 0.2684(3) 0.2656(2) 0.0258(8) Uani 1 1 d .
H18 H -0.0912 0.2238 0.2319 0.031 Uiso 1 1 calc R
C19 C -0.0506(3) 0.0868(3) 0.3145(2) 0.0245(8) Uani 1 1 d .
C20 C -0.0273(3) 0.0335(3) 0.2555(3) 0.0312(9) Uani 1 1 d .
H20 H 0.0294 0.0346 0.2391 0.037 Uiso 1 1 calc R
C21 C -0.0883(3) -0.0219(3) 0.2203(3) 0.0417(12) Uani 1 1 d .
H21 H -0.0724 -0.0570 0.1801 0.050 Uiso 1 1 calc R
C22 C -0.1714(3) -0.0247(3) 0.2448(4) 0.0430(13) Uani 1 1 d .
H22 H -0.2111 -0.0631 0.2229 0.052 Uiso 1 1 calc R
C23 C -0.1967(3) 0.0298(3) 0.3024(3) 0.0406(12) Uani 1 1 d .
H23 H -0.2537 0.0287 0.3179 0.049 Uiso 1 1 calc R
C24 C -0.1366(3) 0.0859(3) 0.3372(3) 0.0326(10) Uani 1 1 d .
H24 H -0.1537 0.1228 0.3753 0.039 Uiso 1 1 calc R
C25 C 0.2953(3) 0.1159(2) 0.5106(2) 0.0215(7) Uani 1 1 d .
C26 C 0.3008(3) 0.0329(3) 0.5287(3) 0.0320(9) Uani 1 1 d .
H26 H 0.2516 -0.0003 0.5200 0.038 Uiso 1 1 calc R
C27 C 0.3801(4) -0.0007(3) 0.5599(3) 0.0425(12) Uani 1 1 d .
H27 H 0.3830 -0.0560 0.5733 0.051 Uiso 1 1 calc R
C28 C 0.4538(3) 0.0470(3) 0.5709(3) 0.0391(11) Uani 1 1 d .
H28 H 0.5064 0.0239 0.5912 0.047 Uiso 1 1 calc R
C29 C 0.4501(3) 0.1296(3) 0.5518(3) 0.0332(10) Uani 1 1 d .
H29 H 0.5001 0.1619 0.5587 0.040 Uiso 1 1 calc R
C30 C 0.3708(3) 0.1638(3) 0.5221(3) 0.0275(9) Uani 1 1 d .
H30 H 0.3681 0.2193 0.5098 0.033 Uiso 1 1 calc R
C31 C 0.1952(3) 0.2610(3) 0.5154(2) 0.0223(8) Uani 1 1 d .
C32 C 0.2060(3) 0.2656(3) 0.5992(2) 0.0286(9) Uani 1 1 d .
H32 H 0.2114 0.2179 0.6295 0.034 Uiso 1 1 calc R
C33 C 0.2087(3) 0.3411(3) 0.6371(3) 0.0355(10) Uani 1 1 d .
H33 H 0.2156 0.3440 0.6927 0.043 Uiso 1 1 calc R
C34 C 0.2011(3) 0.4125(3) 0.5919(3) 0.0382(11) Uani 1 1 d .
H34 H 0.2042 0.4631 0.6175 0.046 Uiso 1 1 calc R
C35 C 0.1890(3) 0.4090(3) 0.5095(3) 0.0343(10) Uani 1 1 d .
H35 H 0.1832 0.4569 0.4796 0.041 Uiso 1 1 calc R
C36 C 0.1857(3) 0.3327(3) 0.4716(3) 0.0263(8) Uani 1 1 d .
H36 H 0.1769 0.3301 0.4161 0.032 Uiso 1 1 calc R
C37 C 0.1627(3) 0.0335(3) 0.3563(2) 0.0270(8) Uani 1 1 d .
C38 C 0.1526(3) -0.0404(3) 0.3665(3) 0.0356(10) Uani 1 1 d .
C39 C 0.1370(3) -0.1260(3) 0.3771(3) 0.0319(10) Uani 1 1 d .
C40 C 0.1919(3) -0.1770(3) 0.4268(3) 0.0313(9) Uani 1 1 d .
H40 H 0.2422 -0.1553 0.4534 0.038 Uiso 1 1 calc R
C41 C 0.1721(3) -0.2588(3) 0.4367(3) 0.0292(9) Uani 1 1 d .
H41 H 0.2082 -0.2922 0.4699 0.035 Uiso 1 1 calc R
C42 C 0.0973(3) -0.2898(3) 0.3963(3) 0.0282(9) Uani 1 1 d .
C43 C 0.0420(3) -0.2426(3) 0.3457(3) 0.0353(10) Uani 1 1 d .
H43 H -0.0074 -0.2653 0.3184 0.042 Uiso 1 1 calc R
C44 C 0.0623(3) -0.1609(3) 0.3370(3) 0.0357(10) Uani 1 1 d .
H44 H 0.0255 -0.1282 0.3038 0.043 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
C45 O45 O46 89.1(13) . .
C45 O45 C46 93.8(15) . .
O46 O45 C46 140.6(13) . .
O45 C45 O46 52.2(11) . .
O45 C45 C46 52.2(13) . .
O46 C45 C46 96.2(15) . .
O45 C45 C46 149(2) . 3_557
O46 C45 C46 145.8(15) . 3_557
C46 C45 C46 96.9(15) . 3_557
O45 C45 C45 101.8(17) . 3_557
O46 C45 C45 135.6(16) . 3_557
C46 C45 C45 49.6(11) . 3_557
C46 C45 C45 47.4(10) 3_557 3_557
O45 C46 C45 34.0(9) . .
O45 C46 C45 117.0(18) . 3_557
C45 C46 C45 83.1(15) . 3_557
O45 C46 O46 18.5(6) . .
C45 C46 O46 39.1(9) . .
C45 C46 O46 116.0(14) 3_557 .
O45 C46 C46 76.3(13) . 3_557
C45 C46 C46 42.4(10) . 3_557
C45 C46 C46 40.7(9) 3_557 3_557
O46 C46 C46 77.8(11) . 3_557
O45 O46 C45 38.7(7) . .
O45 O46 C46 20.9(7) . .
C45 O46 C46 44.8(9) . .
C37 Fe1 C1 88.40(17) . .
C37 Fe1 C2 97.02(18) . .
C1 Fe1 C2 39.26(16) . .
C37 Fe1 C5 117.15(17) . .
C1 Fe1 C5 39.20(15) . .
C2 Fe1 C5 65.54(15) . .
C37 Fe1 C4 153.40(16) . .
C1 Fe1 C4 65.15(15) . .
C2 Fe1 C4 64.71(15) . .
C5 Fe1 C4 38.90(15) . .
C37 Fe1 C3 133.67(18) . .
C1 Fe1 C3 64.70(16) . .
C2 Fe1 C3 38.51(16) . .
C5 Fe1 C3 64.40(15) . .
C4 Fe1 C3 37.82(15) . .
C37 Fe1 P2 84.87(13) . .
C1 Fe1 P2 146.28(12) . .
C2 Fe1 P2 108.97(12) . .
C5 Fe1 P2 157.39(11) . .
C4 Fe1 P2 118.49(11) . .
C3 Fe1 P2 97.20(11) . .
C37 Fe1 P1 90.52(14) . .
C1 Fe1 P1 129.79(12) . .
C2 Fe1 P1 166.01(11) . .
C5 Fe1 P1 100.53(11) . .
C4 Fe1 P1 103.97(11) . .
C3 Fe1 P1 135.79(12) . .
P2 Fe1 P1 83.36(4) . .
C19 P1 C13 102.20(18) . .
C19 P1 C11 104.27(19) . .
C13 P1 C11 104.66(19) . .
C19 P1 Fe1 115.75(14) . .
C13 P1 Fe1 119.48(13) . .
C11 P1 Fe1 108.95(14) . .
C25 P2 C31 101.66(18) . .
C25 P2 C12 107.43(18) . .
C31 P2 C12 101.71(19) . .
C25 P2 Fe1 116.27(13) . .
C31 P2 Fe1 122.64(13) . .
C12 P2 Fe1 105.53(13) . .
F6 P3 F5 88.5(4) . .
F6 P3 F4 178.7(4) . .
F5 P3 F4 92.8(4) . .
F6 P3 F3 91.7(3) . .
F5 P3 F3 178.3(3) . .
F4 P3 F3 86.9(3) . .
F6 P3 F1 88.1(3) . .
F5 P3 F1 92.3(3) . .
F4 P3 F1 92.0(3) . .
F3 P3 F1 89.4(3) . .
F6 P3 F2 91.6(2) . .
F5 P3 F2 89.3(3) . .
F4 P3 F2 88.3(2) . .
F3 P3 F2 89.0(2) . .
F1 P3 F2 178.3(3) . .
C5 C1 C2 108.1(4) . .
C5 C1 C6 125.5(4) . .
C2 C1 C6 126.1(4) . .
C5 C1 Fe1 71.1(2) . .
C2 C1 Fe1 71.0(2) . .
C6 C1 Fe1 128.7(3) . .
C1 C2 C3 107.8(4) . .
C1 C2 C7 125.9(4) . .
C3 C2 C7 126.2(4) . .
C1 C2 Fe1 69.7(2) . .
C3 C2 Fe1 73.1(2) . .
C7 C2 Fe1 125.9(3) . .
C4 C3 C2 108.4(4) . .
C4 C3 C8 125.8(4) . .
C2 C3 C8 125.1(4) . .
C4 C3 Fe1 70.5(2) . .
C2 C3 Fe1 68.4(2) . .
C8 C3 Fe1 134.4(3) . .
C3 C4 C5 107.9(3) . .
C3 C4 C9 127.1(4) . .
C5 C4 C9 123.9(4) . .
C3 C4 Fe1 71.7(2) . .
C5 C4 Fe1 68.9(2) . .
C9 C4 Fe1 134.2(3) . .
C1 C5 C4 107.8(3) . .
C1 C5 C10 125.7(4) . .
C4 C5 C10 125.5(4) . .
C1 C5 Fe1 69.7(2) . .
C4 C5 Fe1 72.2(2) . .
C10 C5 Fe1 133.0(3) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 P1 111.7(3) . .
C12 C11 H11A 109.3 . .
P1 C11 H11A 109.3 . .
C12 C11 H11B 109.3 . .
P1 C11 H11B 109.3 . .
H11A C11 H11B 107.9 . .
C11 C12 P2 106.7(3) . .
C11 C12 H12A 110.4 . .
P2 C12 H12A 110.4 . .
C11 C12 H12B 110.4 . .
P2 C12 H12B 110.4 . .
H12A C12 H12B 108.6 . .
C14 C13 C18 118.6(4) . .
C14 C13 P1 121.2(3) . .
C18 C13 P1 120.0(3) . .
C15 C14 C13 120.8(4) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C14 C15 C16 120.5(4) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
C17 C16 C15 119.3(4) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
C16 C17 C18 120.5(4) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C17 C18 C13 120.1(4) . .
C17 C18 H18 120.0 . .
C13 C18 H18 120.0 . .
C20 C19 C24 119.1(4) . .
C20 C19 P1 122.0(3) . .
C24 C19 P1 118.9(3) . .
C19 C20 C21 120.5(5) . .
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
C22 C21 C20 120.1(5) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C21 C22 C23 120.2(4) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C22 C23 C24 120.1(5) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C23 C24 C19 119.9(5) . .
C23 C24 H24 120.0 . .
C19 C24 H24 120.0 . .
C26 C25 C30 118.7(4) . .
C26 C25 P2 121.2(3) . .
C30 C25 P2 119.9(3) . .
C25 C26 C27 120.0(4) . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C28 C27 C26 120.7(5) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C27 C28 C29 120.1(4) . .
C27 C28 H28 119.9 . .
C29 C28 H28 119.9 . .
C28 C29 C30 119.5(4) . .
C28 C29 H29 120.3 . .
C30 C29 H29 120.3 . .
C29 C30 C25 121.0(4) . .
C29 C30 H30 119.5 . .
C25 C30 H30 119.5 . .
C36 C31 C32 119.0(4) . .
C36 C31 P2 121.4(3) . .
C32 C31 P2 119.6(3) . .
C33 C32 C31 120.2(4) . .
C33 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
C32 C33 C34 119.9(4) . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C35 C34 C33 120.7(4) . .
C35 C34 H34 119.7 . .
C33 C34 H34 119.7 . .
C34 C35 C36 119.2(4) . .
C34 C35 H35 120.4 . .
C36 C35 H35 120.4 . .
C31 C36 C35 121.0(4) . .
C31 C36 H36 119.5 . .
C35 C36 H36 119.5 . .
C38 C37 Fe1 174.1(4) . .
C37 C38 C39 177.6(6) . .
C44 C39 C40 118.0(4) . .
C44 C39 C38 118.4(4) . .
C40 C39 C38 123.6(5) . .
C41 C40 C39 121.0(5) . .
C41 C40 H40 119.5 . .
C39 C40 H40 119.5 . .
C42 C41 C40 118.5(4) . .
C42 C41 H41 120.8 . .
C40 C41 H41 120.8 . .
C41 C42 C43 122.7(4) . .
C41 C42 Br1 120.0(3) . .
C43 C42 Br1 117.3(4) . .
C44 C43 C42 118.1(5) . .
C44 C43 H43 121.0 . .
C42 C43 H43 121.0 . .
C43 C44 C39 121.7(4) . .
C43 C44 H44 119.2 . .
C39 C44 H44 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O45 C45 0.736(15) .
O45 O46 0.929(6) .
O45 C46 1.041(18) .
C45 O46 1.176(15) .
C45 C46 1.31(2) .
C45 C46 1.36(2) 3_557
C45 C45 1.77(3) 3_557
C46 C45 1.36(2) 3_557
C46 O46 1.86(2) .
C46 C46 2.00(4) 3_557
Br1 C42 1.904(4) .
Fe1 C37 1.876(4) .
Fe1 C1 2.119(4) .
Fe1 C2 2.136(4) .
Fe1 C5 2.138(4) .
Fe1 C4 2.182(4) .
Fe1 C3 2.198(4) .
Fe1 P2 2.2519(11) .
Fe1 P1 2.2640(11) .
P1 C19 1.826(4) .
P1 C13 1.828(4) .
P1 C11 1.859(4) .
P2 C25 1.818(4) .
P2 C31 1.827(4) .
P2 C12 1.834(4) .
P3 F6 1.546(4) .
P3 F5 1.565(4) .
P3 F4 1.567(4) .
P3 F3 1.586(4) .
P3 F1 1.588(4) .
P3 F2 1.590(4) .
C1 C5 1.428(5) .
C1 C2 1.430(6) .
C1 C6 1.497(6) .
C2 C3 1.430(6) .
C2 C7 1.503(6) .
C3 C4 1.419(6) .
C3 C8 1.505(6) .
C4 C5 1.439(5) .
C4 C9 1.504(5) .
C5 C10 1.499(5) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.534(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.395(6) .
C13 C18 1.408(5) .
C14 C15 1.387(6) .
C14 H14 0.9300 .
C15 C16 1.390(7) .
C15 H15 0.9300 .
C16 C17 1.390(7) .
C16 H16 0.9300 .
C17 C18 1.397(6) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.385(6) .
C19 C24 1.398(6) .
C20 C21 1.399(6) .
C20 H20 0.9300 .
C21 C22 1.367(8) .
C21 H21 0.9300 .
C22 C23 1.388(8) .
C22 H22 0.9300 .
C23 C24 1.395(7) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C26 1.391(6) .
C25 C30 1.396(6) .
C26 C27 1.397(6) .
C26 H26 0.9300 .
C27 C28 1.373(8) .
C27 H27 0.9300 .
C28 C29 1.386(7) .
C28 H28 0.9300 .
C29 C30 1.393(6) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C36 1.384(6) .
C31 C32 1.403(6) .
C32 C33 1.386(6) .
C32 H32 0.9300 .
C33 C34 1.389(7) .
C33 H33 0.9300 .
C34 C35 1.379(7) .
C34 H34 0.9300 .
C35 C36 1.398(6) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.230(7) .
C38 C39 1.431(6) .
C39 C44 1.403(7) .
C39 C40 1.410(6) .
C40 C41 1.382(6) .
C40 H40 0.9300 .
C41 C42 1.381(6) .
C41 H41 0.9300 .
C42 C43 1.386(6) .
C43 C44 1.379(7) .
C43 H43 0.9300 .
C44 H44 0.9300 .
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_4
C46 O45 C45 O46 140.7(13) . .
O46 O45 C45 C46 -140.7(13) . .
O46 O45 C45 C46 -138(4) . 3_557
C46 O45 C45 C46 3(4) . 3_557
O46 O45 C45 C45 -139.6(12) . 3_557
C46 O45 C45 C45 1.1(18) . 3_557
O46 O45 C46 C45 93(2) . .
C45 O45 C46 C45 -2(3) . 3_557
O46 O45 C46 C45 92(2) . 3_557
C45 O45 C46 O46 -93(2) . .
C45 O45 C46 C46 -0.9(16) . 3_557
O46 O45 C46 C46 92(2) . 3_557
O46 C45 C46 O45 -30.3(11) . .
C46 C45 C46 O45 -179(2) 3_557 .
C45 C45 C46 O45 -179(2) 3_557 .
O45 C45 C46 C45 179(2) . 3_557
O46 C45 C46 C45 148.4(15) . 3_557
C46 C45 C46 C45 -0.003(2) 3_557 3_557
O45 C45 C46 O46 30.3(11) . .
C46 C45 C46 O46 -148.4(15) 3_557 .
C45 C45 C46 O46 -148.4(15) 3_557 .
O45 C45 C46 C46 179(2) . 3_557
O46 C45 C46 C46 148.4(15) . 3_557
C45 C45 C46 C46 0.003(5) 3_557 3_557
C46 O45 O46 C45 -95(2) . .
C45 O45 O46 C46 95(2) . .
C46 C45 O46 O45 30.3(11) . .
C46 C45 O46 O45 142(3) 3_557 .
C45 C45 O46 O45 65(2) 3_557 .
O45 C45 O46 C46 -30.3(11) . .
C46 C45 O46 C46 112(3) 3_557 .
C45 C45 O46 C46 34.8(17) 3_557 .
C45 C46 O46 O45 -62.2(19) . .
C45 C46 O46 O45 -98(3) 3_557 .
C46 C46 O46 O45 -83(2) 3_557 .
O45 C46 O46 C45 62.2(19) . .
C45 C46 O46 C45 -35.4(18) 3_557 .
C46 C46 O46 C45 -21.2(11) 3_557 .
C37 Fe1 P1 C19 -48.23(19) . .
C1 Fe1 P1 C19 40.1(2) . .
C2 Fe1 P1 C19 74.6(5) . .
C5 Fe1 P1 C19 69.54(18) . .
C4 Fe1 P1 C19 109.24(18) . .
C3 Fe1 P1 C19 133.5(2) . .
P2 Fe1 P1 C19 -133.00(15) . .
C37 Fe1 P1 C13 -171.06(19) . .
C1 Fe1 P1 C13 -82.7(2) . .
C2 Fe1 P1 C13 -48.3(5) . .
C5 Fe1 P1 C13 -53.29(19) . .
C4 Fe1 P1 C13 -13.59(19) . .
C3 Fe1 P1 C13 10.7(2) . .
P2 Fe1 P1 C13 104.17(15) . .
C37 Fe1 P1 C11 68.8(2) . .
C1 Fe1 P1 C11 157.2(2) . .
C2 Fe1 P1 C11 -168.4(5) . .
C5 Fe1 P1 C11 -173.39(19) . .
C4 Fe1 P1 C11 -133.70(19) . .
C3 Fe1 P1 C11 -109.4(2) . .
P2 Fe1 P1 C11 -15.93(16) . .
C37 Fe1 P2 C25 64.0(2) . .
C1 Fe1 P2 C25 -15.4(3) . .
C2 Fe1 P2 C25 -31.7(2) . .
C5 Fe1 P2 C25 -103.5(3) . .
C4 Fe1 P2 C25 -102.60(19) . .
C3 Fe1 P2 C25 -69.47(19) . .
P1 Fe1 P2 C25 155.08(16) . .
C37 Fe1 P2 C31 -170.3(2) . .
C1 Fe1 P2 C31 110.3(3) . .
C2 Fe1 P2 C31 94.0(2) . .
C5 Fe1 P2 C31 22.3(3) . .
C4 Fe1 P2 C31 23.1(2) . .
C3 Fe1 P2 C31 56.2(2) . .
P1 Fe1 P2 C31 -79.20(16) . .
C37 Fe1 P2 C12 -54.97(19) . .
C1 Fe1 P2 C12 -134.3(3) . .
C2 Fe1 P2 C12 -150.65(18) . .
C5 Fe1 P2 C12 137.6(3) . .
C4 Fe1 P2 C12 138.47(18) . .
C3 Fe1 P2 C12 171.60(18) . .
P1 Fe1 P2 C12 36.15(14) . .
C37 Fe1 C1 C5 139.2(3) . .
C2 Fe1 C1 C5 -117.7(3) . .
C4 Fe1 C1 C5 -37.9(2) . .
C3 Fe1 C1 C5 -79.8(3) . .
P2 Fe1 C1 C5 -142.6(2) . .
P1 Fe1 C1 C5 49.8(3) . .
C37 Fe1 C1 C2 -103.1(3) . .
C5 Fe1 C1 C2 117.7(3) . .
C4 Fe1 C1 C2 79.8(3) . .
C3 Fe1 C1 C2 37.9(2) . .
P2 Fe1 C1 C2 -24.9(4) . .
P1 Fe1 C1 C2 167.52(19) . .
C37 Fe1 C1 C6 18.4(4) . .
C2 Fe1 C1 C6 121.5(5) . .
C5 Fe1 C1 C6 -120.8(5) . .
C4 Fe1 C1 C6 -158.7(4) . .
C3 Fe1 C1 C6 159.4(4) . .
P2 Fe1 C1 C6 96.7(4) . .
P1 Fe1 C1 C6 -70.9(4) . .
C5 C1 C2 C3 -1.8(4) . .
C6 C1 C2 C3 171.8(4) . .
Fe1 C1 C2 C3 -63.6(3) . .
C5 C1 C2 C7 -178.0(4) . .
C6 C1 C2 C7 -4.3(6) . .
Fe1 C1 C2 C7 120.2(4) . .
C5 C1 C2 Fe1 61.8(3) . .
C6 C1 C2 Fe1 -124.6(4) . .
C37 Fe1 C2 C1 78.8(3) . .
C5 Fe1 C2 C1 -37.9(2) . .
C4 Fe1 C2 C1 -81.0(2) . .
C3 Fe1 C2 C1 -117.0(3) . .
P2 Fe1 C2 C1 165.7(2) . .
P1 Fe1 C2 C1 -43.4(6) . .
C37 Fe1 C2 C3 -164.3(2) . .
C1 Fe1 C2 C3 117.0(3) . .
C5 Fe1 C2 C3 79.0(2) . .
C4 Fe1 C2 C3 36.0(2) . .
P2 Fe1 C2 C3 -77.3(2) . .
P1 Fe1 C2 C3 73.6(6) . .
C37 Fe1 C2 C7 -41.5(4) . .
C1 Fe1 C2 C7 -120.3(5) . .
C5 Fe1 C2 C7 -158.2(4) . .
C4 Fe1 C2 C7 158.7(4) . .
C3 Fe1 C2 C7 122.8(5) . .
P2 Fe1 C2 C7 45.4(4) . .
P1 Fe1 C2 C7 -163.7(4) . .
C1 C2 C3 C4 2.1(4) . .
C7 C2 C3 C4 178.2(4) . .
Fe1 C2 C3 C4 -59.3(3) . .
C1 C2 C3 C8 -168.6(4) . .
C7 C2 C3 C8 7.5(6) . .
Fe1 C2 C3 C8 130.0(4) . .
C1 C2 C3 Fe1 61.4(3) . .
C7 C2 C3 Fe1 -122.4(4) . .
C37 Fe1 C3 C4 141.8(3) . .
C1 Fe1 C3 C4 81.4(2) . .
C2 Fe1 C3 C4 120.0(3) . .
C5 Fe1 C3 C4 37.8(2) . .
P2 Fe1 C3 C4 -128.4(2) . .
P1 Fe1 C3 C4 -40.5(3) . .
C37 Fe1 C3 C2 21.8(3) . .
C1 Fe1 C3 C2 -38.6(2) . .
C5 Fe1 C3 C2 -82.2(2) . .
C4 Fe1 C3 C2 -120.0(3) . .
P2 Fe1 C3 C2 111.6(2) . .
P1 Fe1 C3 C2 -160.57(19) . .
C37 Fe1 C3 C8 -96.8(5) . .
C1 Fe1 C3 C8 -157.2(5) . .
C2 Fe1 C3 C8 -118.6(5) . .
C5 Fe1 C3 C8 159.2(5) . .
C4 Fe1 C3 C8 121.4(5) . .
P2 Fe1 C3 C8 -7.0(5) . .
P1 Fe1 C3 C8 80.8(5) . .
C2 C3 C4 C5 -1.6(4) . .
C8 C3 C4 C5 169.0(4) . .
Fe1 C3 C4 C5 -59.6(3) . .
C2 C3 C4 C9 -169.9(4) . .
C8 C3 C4 C9 0.8(6) . .
Fe1 C3 C4 C9 132.1(4) . .
C2 C3 C4 Fe1 58.1(3) . .
C8 C3 C4 Fe1 -131.3(4) . .
C37 Fe1 C4 C3 -86.7(4) . .
C1 Fe1 C4 C3 -80.1(3) . .
C2 Fe1 C4 C3 -36.6(2) . .
C5 Fe1 C4 C3 -118.3(3) . .
P2 Fe1 C4 C3 62.2(2) . .
P1 Fe1 C4 C3 152.2(2) . .
C37 Fe1 C4 C5 31.6(5) . .
C1 Fe1 C4 C5 38.2(2) . .
C2 Fe1 C4 C5 81.7(2) . .
C3 Fe1 C4 C5 118.3(3) . .
P2 Fe1 C4 C5 -179.48(18) . .
P1 Fe1 C4 C5 -89.5(2) . .
C37 Fe1 C4 C9 148.9(4) . .
C1 Fe1 C4 C9 155.5(5) . .
C2 Fe1 C4 C9 -161.0(5) . .
C5 Fe1 C4 C9 117.3(5) . .
C3 Fe1 C4 C9 -124.4(5) . .
P2 Fe1 C4 C9 -62.2(4) . .
P1 Fe1 C4 C9 27.8(4) . .
C2 C1 C5 C4 0.8(4) . .
C6 C1 C5 C4 -172.9(4) . .
Fe1 C1 C5 C4 62.6(3) . .
C2 C1 C5 C10 169.2(4) . .
C6 C1 C5 C10 -4.5(6) . .
Fe1 C1 C5 C10 -129.1(4) . .
C2 C1 C5 Fe1 -61.8(3) . .
C6 C1 C5 Fe1 124.6(4) . .
C3 C4 C5 C1 0.5(4) . .
C9 C4 C5 C1 169.2(4) . .
Fe1 C4 C5 C1 -60.9(3) . .
C3 C4 C5 C10 -167.9(4) . .
C9 C4 C5 C10 0.8(6) . .
Fe1 C4 C5 C10 130.7(4) . .
C3 C4 C5 Fe1 61.4(3) . .
C9 C4 C5 Fe1 -129.8(4) . .
C37 Fe1 C5 C1 -47.3(3) . .
C2 Fe1 C5 C1 38.0(2) . .
C4 Fe1 C5 C1 117.4(3) . .
C3 Fe1 C5 C1 80.7(3) . .
P2 Fe1 C5 C1 118.6(3) . .
P1 Fe1 C5 C1 -143.3(2) . .
C37 Fe1 C5 C4 -164.7(2) . .
C1 Fe1 C5 C4 -117.4(3) . .
C2 Fe1 C5 C4 -79.4(2) . .
C3 Fe1 C5 C4 -36.8(2) . .
P2 Fe1 C5 C4 1.2(4) . .
P1 Fe1 C5 C4 99.2(2) . .
C37 Fe1 C5 C10 73.0(4) . .
C1 Fe1 C5 C10 120.3(5) . .
C2 Fe1 C5 C10 158.3(4) . .
C4 Fe1 C5 C10 -122.3(5) . .
C3 Fe1 C5 C10 -159.0(4) . .
P2 Fe1 C5 C10 -121.1(4) . .
P1 Fe1 C5 C10 -23.0(4) . .
C19 P1 C11 C12 112.0(3) . .
C13 P1 C11 C12 -141.0(3) . .
Fe1 P1 C11 C12 -12.1(3) . .
P1 C11 C12 P2 40.7(4) . .
C25 P2 C12 C11 -177.8(3) . .
C31 P2 C12 C11 75.9(3) . .
Fe1 P2 C12 C11 -53.1(3) . .
C19 P1 C13 C14 150.3(3) . .
C11 P1 C13 C14 41.8(4) . .
Fe1 P1 C13 C14 -80.4(4) . .
C19 P1 C13 C18 -34.8(4) . .
C11 P1 C13 C18 -143.3(3) . .
Fe1 P1 C13 C18 94.5(3) . .
C18 C13 C14 C15 -3.3(6) . .
P1 C13 C14 C15 171.7(3) . .
C13 C14 C15 C16 -0.1(7) . .
C14 C15 C16 C17 3.6(7) . .
C15 C16 C17 C18 -3.7(7) . .
C16 C17 C18 C13 0.3(7) . .
C14 C13 C18 C17 3.2(6) . .
P1 C13 C18 C17 -171.9(3) . .
C13 P1 C19 C20 121.0(4) . .
C11 P1 C19 C20 -130.2(4) . .
Fe1 P1 C19 C20 -10.5(4) . .
C13 P1 C19 C24 -56.6(4) . .
C11 P1 C19 C24 52.2(4) . .
Fe1 P1 C19 C24 171.9(3) . .
C24 C19 C20 C21 -1.6(7) . .
P1 C19 C20 C21 -179.2(4) . .
C19 C20 C21 C22 -0.9(7) . .
C20 C21 C22 C23 2.6(8) . .
C21 C22 C23 C24 -1.8(8) . .
C22 C23 C24 C19 -0.7(7) . .
C20 C19 C24 C23 2.4(7) . .
P1 C19 C24 C23 -179.9(4) . .
C31 P2 C25 C26 143.2(4) . .
C12 P2 C25 C26 36.8(4) . .
Fe1 P2 C25 C26 -81.1(4) . .
C31 P2 C25 C30 -41.1(4) . .
C12 P2 C25 C30 -147.5(3) . .
Fe1 P2 C25 C30 94.6(3) . .
C30 C25 C26 C27 1.8(7) . .
P2 C25 C26 C27 177.6(4) . .
C25 C26 C27 C28 -1.8(8) . .
C26 C27 C28 C29 0.6(8) . .
C27 C28 C29 C30 0.6(7) . .
C28 C29 C30 C25 -0.6(7) . .
C26 C25 C30 C29 -0.6(6) . .
P2 C25 C30 C29 -176.4(3) . .
C25 P2 C31 C36 127.2(4) . .
C12 P2 C31 C36 -122.0(4) . .
Fe1 P2 C31 C36 -4.8(4) . .
C25 P2 C31 C32 -52.5(4) . .
C12 P2 C31 C32 58.3(4) . .
Fe1 P2 C31 C32 175.5(3) . .
C36 C31 C32 C33 -1.2(7) . .
P2 C31 C32 C33 178.5(4) . .
C31 C32 C33 C34 -0.3(7) . .
C32 C33 C34 C35 1.3(8) . .
C33 C34 C35 C36 -0.8(8) . .
C32 C31 C36 C35 1.7(6) . .
P2 C31 C36 C35 -178.0(3) . .
C34 C35 C36 C31 -0.7(7) . .
C1 Fe1 C37 C38 -76(4) . .
C2 Fe1 C37 C38 -114(4) . .
C5 Fe1 C37 C38 -48(4) . .
C4 Fe1 C37 C38 -70(4) . .
C3 Fe1 C37 C38 -128(4) . .
P2 Fe1 C37 C38 137(4) . .
P1 Fe1 C37 C38 54(4) . .
Fe1 C37 C38 C39 -23(15) . .
C37 C38 C39 C44 18(12) . .
C37 C38 C39 C40 -161(12) . .
C44 C39 C40 C41 -0.8(7) . .
C38 C39 C40 C41 177.9(4) . .
C39 C40 C41 C42 0.4(7) . .
C40 C41 C42 C43 0.6(7) . .
C40 C41 C42 Br1 -179.7(3) . .
C41 C42 C43 C44 -1.2(7) . .
Br1 C42 C43 C44 179.1(3) . .
C42 C43 C44 C39 0.7(7) . .
C40 C39 C44 C43 0.2(7) . .
C38 C39 C44 C43 -178.6(4) . .
