#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:51:05 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178726 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/37/4083723.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_4083723
loop_
_publ_author_name
'Tohmé, Ayham'
'Sahnoune, Hiba'
'Roisnel, Thierry'
'Dorcet, Vincent'
'Halet, Jean-François'
'Paul, Frédéric'
_publ_section_title
;
 Selenophosphine Derivatives with Pendant Electron-Rich
 Fe(κ2-dppe)(η5-C5Me5)C≡C-- Substituents
;
_journal_name_full               Organometallics
_journal_page_first              140623083706006
_journal_paper_doi               10.1021/om500211e
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C132 H129 Fe3 P7 Se'
_chemical_formula_sum            'C132 H129 Fe3 P7 Se'
_chemical_formula_weight         2178.65
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-10-22T15:12:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   26.3237(8)
_cell_length_b                   26.3237
_cell_length_c                   26.9985(9)
_cell_measurement_reflns_used    7023
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.57
_cell_measurement_theta_min      2.26
_cell_measurement_wavelength     0.71073
_cell_volume                     16201.8(7)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
           WinGX publication routines (Farrugia, 1999),
           CRYSCAL (T. Roisnel, local program)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            30249
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.1
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6828
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.87
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         8229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0886P)²+44.3305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1797
_reflns_number_gt                5322
_reflns_number_total             8229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500211e_si_002.cif
_cod_data_source_block           5d
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4083723
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.53839(2) 0.09644(2) 0.696143(17) 0.03750(16) Uani 1 1 d .
P1 P 0.44569(4) 0.05930(4) 0.71195(3) 0.0384(2) Uani 1 1 d .
P2 P 0.51023(4) 0.03112(4) 0.63724(3) 0.0397(2) Uani 1 1 d .
C1 C 0.57949(16) 0.08569(19) 0.76003(13) 0.0463(9) Uani 1 1 d .
C2 C 0.57722(17) 0.13821(18) 0.76494(14) 0.0479(9) Uani 1 1 d .
C3 C 0.60867(19) 0.1758(2) 0.72499(16) 0.0576(11) Uani 1 1 d .
C4 C 0.62978(17) 0.1467(2) 0.69435(15) 0.0565(11) Uani 1 1 d .
C5 C 0.61307(17) 0.0918(2) 0.71650(14) 0.0521(10) Uani 1 1 d .
C6 C 0.55951(19) 0.0388(2) 0.79930(14) 0.0557(11) Uani 1 1 d .
H6A H 0.5812 0.056 0.83 0.084 Uiso 1 1 calc R
H6B H 0.567 0.0077 0.7881 0.084 Uiso 1 1 calc R
H6C H 0.5174 0.0223 0.8053 0.084 Uiso 1 1 calc R
C7 C 0.5549(2) 0.1551(2) 0.80933(16) 0.0653(12) Uani 1 1 d .
H7A H 0.5882 0.1839 0.829 0.098 Uiso 1 1 calc R
H7B H 0.5308 0.1203 0.8295 0.098 Uiso 1 1 calc R
H7C H 0.5313 0.1724 0.7985 0.098 Uiso 1 1 calc R
C8 C 0.6222(3) 0.2378(2) 0.7185(2) 0.0837(17) Uani 1 1 d .
H8A H 0.5913 0.2427 0.7341 0.126 Uiso 1 1 calc R
H8B H 0.6241 0.2467 0.6831 0.126 Uiso 1 1 calc R
H8C H 0.66 0.2644 0.734 0.126 Uiso 1 1 calc R
C9 C 0.66692(19) 0.1717(3) 0.64834(17) 0.0821(17) Uani 1 1 d .
H9A H 0.6677 0.14 0.6298 0.123 Uiso 1 1 calc R
H9B H 0.707 0.2011 0.6579 0.123 Uiso 1 1 calc R
H9C H 0.6501 0.19 0.6275 0.123 Uiso 1 1 calc R
C10 C 0.6339(2) 0.0508(3) 0.70026(16) 0.0725(15) Uani 1 1 d .
H10A H 0.6275 0.0438 0.6646 0.109 Uiso 1 1 calc R
H10B H 0.612 0.0135 0.718 0.109 Uiso 1 1 calc R
H10C H 0.6758 0.0683 0.7076 0.109 Uiso 1 1 calc R
C11 C 0.40147(17) 0.0125(2) 0.65901(15) 0.0532(10) Uani 1 1 d .
H11A H 0.38 -0.029 0.6698 0.064 Uiso 1 1 calc R
H11B H 0.3722 0.0238 0.6493 0.064 Uiso 1 1 calc R
C12 C 0.43822(17) 0.01808(18) 0.61519(15) 0.0489(9) Uani 1 1 d .
H12A H 0.4435 0.0512 0.5941 0.059 Uiso 1 1 calc R
H12B H 0.4188 -0.0183 0.5952 0.059 Uiso 1 1 calc R
C13 C 0.41205(16) 0.01077(18) 0.76553(15) 0.0471(9) Uani 1 1 d .
C14 C 0.38982(19) -0.0491(2) 0.76435(19) 0.0627(12) Uani 1 1 d .
H14 H 0.3892 -0.0678 0.7341 0.075 Uiso 1 1 calc R
C15 C 0.3684(2) -0.0821(3) 0.8072(3) 0.0867(19) Uani 1 1 d .
H15 H 0.3524 -0.1234 0.8059 0.104 Uiso 1 1 calc R
C16 C 0.3703(3) -0.0556(4) 0.8516(3) 0.098(2) Uani 1 1 d .
H16 H 0.3566 -0.0784 0.881 0.118 Uiso 1 1 calc R
C17 C 0.3914(2) 0.0025(3) 0.85331(19) 0.0827(18) Uani 1 1 d .
H17 H 0.392 0.0206 0.8839 0.099 Uiso 1 1 calc R
C18 C 0.4123(2) 0.0360(2) 0.81101(16) 0.0606(12) Uani 1 1 d .
H18 H 0.4271 0.0771 0.8129 0.073 Uiso 1 1 calc R
C19 C 0.41447(16) 0.10784(17) 0.72062(13) 0.0427(8) Uani 1 1 d .
C20 C 0.35415(17) 0.08361(19) 0.72462(15) 0.0507(10) Uani 1 1 d .
H20 H 0.3294 0.0422 0.7234 0.061 Uiso 1 1 calc R
C21 C 0.3295(2) 0.1191(2) 0.73038(17) 0.0612(12) Uani 1 1 d .
H21 H 0.2881 0.1018 0.7325 0.073 Uiso 1 1 calc R
C22 C 0.3634(2) 0.1773(2) 0.73301(16) 0.0614(12) Uani 1 1 d .
H22 H 0.3461 0.2012 0.7369 0.074 Uiso 1 1 calc R
C23 C 0.4234(2) 0.2028(2) 0.73009(15) 0.0577(11) Uani 1 1 d .
H23 H 0.4473 0.2443 0.7325 0.069 Uiso 1 1 calc R
C24 C 0.44940(19) 0.16825(17) 0.72367(13) 0.0473(9) Uani 1 1 d .
H24 H 0.4908 0.1861 0.7214 0.057 Uiso 1 1 calc R
C25 C 0.49313(18) -0.04468(18) 0.64951(14) 0.0478(9) Uani 1 1 d .
C26 C 0.4763(2) -0.0862(2) 0.61202(17) 0.0611(11) Uani 1 1 d .
H26 H 0.4773 -0.0745 0.5786 0.073 Uiso 1 1 calc R
C27 C 0.4580(2) -0.1448(2) 0.6226(2) 0.0736(14) Uani 1 1 d .
H27 H 0.4462 -0.1727 0.5966 0.088 Uiso 1 1 calc R
C28 C 0.4573(3) -0.1616(2) 0.6706(2) 0.0818(16) Uani 1 1 d .
H28 H 0.4457 -0.2012 0.6781 0.098 Uiso 1 1 calc R
C29 C 0.4735(3) -0.1208(2) 0.7080(2) 0.0851(17) Uani 1 1 d .
H29 H 0.4725 -0.1326 0.7414 0.102 Uiso 1 1 calc R
C30 C 0.4914(2) -0.0625(2) 0.69765(17) 0.0616(12) Uani 1 1 d .
H30 H 0.5025 -0.0349 0.7239 0.074 Uiso 1 1 calc R
C31 C 0.55392(18) 0.04910(17) 0.58045(13) 0.0441(9) Uani 1 1 d .
C32 C 0.5539(2) 0.09075(18) 0.54719(14) 0.0516(10) Uani 1 1 d .
H32 H 0.5285 0.106 0.553 0.062 Uiso 1 1 calc R
C33 C 0.5902(2) 0.10928(19) 0.50679(15) 0.0622(12) Uani 1 1 d .
H33 H 0.5903 0.1376 0.4849 0.075 Uiso 1 1 calc R
C34 C 0.6270(2) 0.0863(2) 0.49785(15) 0.0619(12) Uani 1 1 d .
H34 H 0.6525 0.0993 0.47 0.074 Uiso 1 1 calc R
C35 C 0.6265(2) 0.0458(2) 0.52852(15) 0.0578(11) Uani 1 1 d .
H35 H 0.6513 0.03 0.522 0.069 Uiso 1 1 calc R
C36 C 0.58998(18) 0.02696(18) 0.56964(14) 0.0492(9) Uani 1 1 d .
H36 H 0.59 -0.0019 0.5907 0.059 Uiso 1 1 calc R
C37 C 0.52899(15) 0.14364(16) 0.64883(13) 0.0387(8) Uani 1 1 d .
C38 C 0.52803(16) 0.17792(16) 0.61871(13) 0.0405(8) Uani 1 1 d .
C39 C 0.53404(15) 0.21733(15) 0.57985(12) 0.0375(8) Uani 1 1 d .
C40 C 0.58856(16) 0.25062(15) 0.55593(12) 0.0382(8) Uani 1 1 d .
H40 H 0.6215 0.2487 0.5677 0.046 Uiso 1 1 calc R
C41 C 0.59530(16) 0.28622(16) 0.51560(12) 0.0392(8) Uani 1 1 d .
C42 C 0.54694(18) 0.28980(18) 0.49899(15) 0.0525(10) Uani 1 1 d .
H42 H 0.5505 0.3132 0.471 0.063 Uiso 1 1 calc R
C43 C 0.49420(19) 0.25935(19) 0.52326(17) 0.0592(11) Uani 1 1 d .
H43 H 0.4617 0.2627 0.5123 0.071 Uiso 1 1 calc R
C44 C 0.48757(17) 0.22386(16) 0.56346(14) 0.0461(9) Uani 1 1 d .
H44 H 0.4509 0.2037 0.58 0.055 Uiso 1 1 calc R
P3 P 0.6667 0.3333 0.48818(6) 0.0428(4) Uani 1 3 d S
Se4 Se 0.6667 0.3333 0.41004(3) 0.0759(3) Uani 1 3 d S
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 0 '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'
Se Se -0.0929 2.2259 '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
C37 Fe1 C4 93.21(16) . .
C37 Fe1 C5 130.61(16) . .
C4 Fe1 C5 39.50(17) . .
C37 Fe1 C3 86.38(16) . .
C4 Fe1 C3 39.25(18) . .
C5 Fe1 C3 65.33(18) . .
C37 Fe1 C1 151.73(16) . .
C4 Fe1 C1 66.53(15) . .
C5 Fe1 C1 39.51(14) . .
C3 Fe1 C1 65.41(17) . .
C37 Fe1 C2 115.88(16) . .
C4 Fe1 C2 65.88(16) . .
C5 Fe1 C2 65.35(15) . .
C3 Fe1 C2 38.79(16) . .
C1 Fe1 C2 38.84(16) . .
C37 Fe1 P1 86.64(11) . .
C4 Fe1 P1 166.00(14) . .
C5 Fe1 P1 142.74(13) . .
C3 Fe1 P1 126.87(14) . .
C1 Fe1 P1 108.22(10) . .
C2 Fe1 P1 101.62(11) . .
C37 Fe1 P2 85.45(11) . .
C4 Fe1 P2 108.21(14) . .
C5 Fe1 P2 95.95(12) . .
C3 Fe1 P2 145.74(13) . .
C1 Fe1 P2 118.74(12) . .
C2 Fe1 P2 157.56(12) . .
P1 Fe1 P2 85.75(4) . .
C13 P1 C19 98.91(17) . .
C13 P1 C11 102.7(2) . .
C19 P1 C11 101.94(18) . .
C13 P1 Fe1 120.70(12) . .
C19 P1 Fe1 120.15(13) . .
C11 P1 Fe1 109.67(13) . .
C31 P2 C25 102.26(18) . .
C31 P2 C12 103.39(18) . .
C25 P2 C12 100.62(19) . .
C31 P2 Fe1 118.98(13) . .
C25 P2 Fe1 121.68(13) . .
C12 P2 Fe1 107.09(13) . .
C2 C1 C5 107.0(4) . .
C2 C1 C6 124.3(3) . .
C5 C1 C6 127.8(4) . .
C2 C1 Fe1 71.0(2) . .
C5 C1 Fe1 69.3(2) . .
C6 C1 Fe1 133.3(3) . .
C3 C2 C1 108.3(4) . .
C3 C2 C7 125.5(4) . .
C1 C2 C7 125.3(4) . .
C3 C2 Fe1 70.2(2) . .
C1 C2 Fe1 70.2(2) . .
C7 C2 Fe1 133.7(3) . .
C4 C3 C2 108.5(4) . .
C4 C3 C8 125.3(4) . .
C2 C3 C8 126.1(5) . .
C4 C3 Fe1 68.8(2) . .
C2 C3 Fe1 71.1(2) . .
C8 C3 Fe1 130.1(3) . .
C5 C4 C3 107.5(4) . .
C5 C4 C9 126.4(5) . .
C3 C4 C9 126.0(5) . .
C5 C4 Fe1 70.8(2) . .
C3 C4 Fe1 71.9(2) . .
C9 C4 Fe1 125.7(3) . .
C4 C5 C1 108.7(4) . .
C4 C5 C10 124.9(4) . .
C1 C5 C10 126.0(4) . .
C4 C5 Fe1 69.7(2) . .
C1 C5 Fe1 71.2(2) . .
C10 C5 Fe1 130.9(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 112.6(3) . .
C12 C11 H11A 109.1 . .
P1 C11 H11A 109.1 . .
C12 C11 H11B 109.1 . .
P1 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
C11 C12 P2 108.6(3) . .
C11 C12 H12A 110 . .
P2 C12 H12A 110 . .
C11 C12 H12B 110 . .
P2 C12 H12B 110 . .
H12A C12 H12B 108.4 . .
C14 C13 C18 117.6(4) . .
C14 C13 P1 123.9(4) . .
C18 C13 P1 118.4(3) . .
C13 C14 C15 120.2(5) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C16 C15 C14 120.7(6) . .
C16 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C17 C16 C15 119.8(5) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C16 C17 C18 120.4(6) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C17 C18 C13 121.3(5) . .
C17 C18 H18 119.4 . .
C13 C18 H18 119.4 . .
C24 C19 C20 118.2(4) . .
C24 C19 P1 122.1(3) . .
C20 C19 P1 119.6(3) . .
C21 C20 C19 120.8(4) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C22 C21 C20 120.6(4) . .
C22 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C21 C22 C23 120.3(4) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C22 C23 C24 120.3(4) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C19 C24 C23 119.7(4) . .
C19 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C30 C25 C26 118.5(4) . .
C30 C25 P2 119.2(3) . .
C26 C25 P2 122.0(3) . .
C25 C26 C27 121.2(4) . .
C25 C26 H26 119.4 . .
C27 C26 H26 119.4 . .
C28 C27 C26 119.5(5) . .
C28 C27 H27 120.2 . .
C26 C27 H27 120.2 . .
C27 C28 C29 119.5(5) . .
C27 C28 H28 120.2 . .
C29 C28 H28 120.2 . .
C28 C29 C30 121.1(5) . .
C28 C29 H29 119.5 . .
C30 C29 H29 119.5 . .
C25 C30 C29 120.1(5) . .
C25 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C36 C31 C32 117.5(4) . .
C36 C31 P2 123.2(3) . .
C32 C31 P2 119.2(3) . .
C33 C32 C31 120.8(4) . .
C33 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C32 C33 C34 119.7(4) . .
C32 C33 H33 120.2 . .
C34 C33 H33 120.2 . .
C35 C34 C33 120.2(4) . .
C35 C34 H34 119.9 . .
C33 C34 H34 119.9 . .
C34 C35 C36 120.5(4) . .
C34 C35 H35 119.8 . .
C36 C35 H35 119.8 . .
C31 C36 C35 121.4(4) . .
C31 C36 H36 119.3 . .
C35 C36 H36 119.3 . .
C38 C37 Fe1 174.3(3) . .
C37 C38 C39 171.2(4) . .
C44 C39 C40 117.5(3) . .
C44 C39 C38 122.6(3) . .
C40 C39 C38 119.8(3) . .
C41 C40 C39 121.7(3) . .
C41 C40 H40 119.1 . .
C39 C40 H40 119.1 . .
C40 C41 C42 119.0(3) . .
C40 C41 P3 121.4(3) . .
C42 C41 P3 119.4(3) . .
C43 C42 C41 119.8(4) . .
C43 C42 H42 120.1 . .
C41 C42 H42 120.1 . .
C42 C43 C44 121.1(4) . .
C42 C43 H43 119.4 . .
C44 C43 H43 119.4 . .
C43 C44 C39 120.7(4) . .
C43 C44 H44 119.6 . .
C39 C44 H44 119.6 . .
C41 P3 C41 104.47(13) 3_665 .
C41 P3 C41 104.47(13) 3_665 2_655
C41 P3 C41 104.47(13) . 2_655
C41 P3 Se4 114.10(11) 3_665 .
C41 P3 Se4 114.11(11) . .
C41 P3 Se4 114.10(11) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C37 1.883(4) .
Fe1 C4 2.088(4) .
Fe1 C5 2.103(4) .
Fe1 C3 2.128(4) .
Fe1 C1 2.129(3) .
Fe1 C2 2.140(4) .
Fe1 P1 2.1696(10) .
Fe1 P2 2.1818(11) .
P1 C13 1.838(4) .
P1 C19 1.847(4) .
P1 C11 1.865(4) .
P2 C31 1.831(4) .
P2 C25 1.843(4) .
P2 C12 1.848(4) .
C1 C2 1.419(6) .
C1 C5 1.431(5) .
C1 C6 1.508(6) .
C2 C3 1.417(6) .
C2 C7 1.497(6) .
C3 C4 1.416(7) .
C3 C8 1.495(7) .
C4 C5 1.416(6) .
C4 C9 1.513(6) .
C5 C10 1.500(6) .
C6 H6A 0.98 .
C6 H6B 0.98 .
C6 H6C 0.98 .
C7 H7A 0.98 .
C7 H7B 0.98 .
C7 H7C 0.98 .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
C9 H9A 0.98 .
C9 H9B 0.98 .
C9 H9C 0.98 .
C10 H10A 0.98 .
C10 H10B 0.98 .
C10 H10C 0.98 .
C11 C12 1.488(6) .
C11 H11A 0.99 .
C11 H11B 0.99 .
C12 H12A 0.99 .
C12 H12B 0.99 .
C13 C14 1.381(6) .
C13 C18 1.395(6) .
C14 C15 1.385(7) .
C14 H14 0.95 .
C15 C16 1.375(9) .
C15 H15 0.95 .
C16 C17 1.342(9) .
C16 H16 0.95 .
C17 C18 1.378(7) .
C17 H17 0.95 .
C18 H18 0.95 .
C19 C24 1.385(6) .
C19 C20 1.388(5) .
C20 C21 1.388(6) .
C20 H20 0.95 .
C21 C22 1.334(7) .
C21 H21 0.95 .
C22 C23 1.375(6) .
C22 H22 0.95 .
C23 C24 1.396(6) .
C23 H23 0.95 .
C24 H24 0.95 .
C25 C30 1.375(6) .
C25 C26 1.390(6) .
C26 C27 1.396(6) .
C26 H26 0.95 .
C27 C28 1.368(7) .
C27 H27 0.95 .
C28 C29 1.379(8) .
C28 H28 0.95 .
C29 C30 1.390(7) .
C29 H29 0.95 .
C30 H30 0.95 .
C31 C36 1.371(5) .
C31 C32 1.417(5) .
C32 C33 1.369(6) .
C32 H32 0.95 .
C33 C34 1.396(7) .
C33 H33 0.95 .
C34 C35 1.344(6) .
C34 H34 0.95 .
C35 C36 1.388(6) .
C35 H35 0.95 .
C36 H36 0.95 .
C37 C38 1.224(5) .
C38 C39 1.428(5) .
C39 C44 1.390(5) .
C39 C40 1.410(5) .
C40 C41 1.389(5) .
C40 H40 0.95 .
C41 C42 1.397(5) .
C41 P3 1.813(4) .
C42 C43 1.373(6) .
C42 H42 0.95 .
C43 C44 1.385(6) .
C43 H43 0.95 .
C44 H44 0.95 .
P3 C41 1.813(4) 3_665
P3 C41 1.813(4) 2_655
P3 Se4 2.1095(17) .
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_4
C37 Fe1 P1 C13 -170.3(2) .
C4 Fe1 P1 C13 -80.5(5) .
C5 Fe1 P1 C13 9.8(3) .
C3 Fe1 P1 C13 -87.4(2) .
C1 Fe1 P1 C13 -14.9(2) .
C2 Fe1 P1 C13 -54.6(2) .
P2 Fe1 P1 C13 104.03(17) .
C37 Fe1 P1 C19 -46.71(18) .
C4 Fe1 P1 C19 43.1(5) .
C5 Fe1 P1 C19 133.4(2) .
C3 Fe1 P1 C19 36.2(2) .
C1 Fe1 P1 C19 108.72(18) .
C2 Fe1 P1 C19 69.03(18) .
P2 Fe1 P1 C19 -132.39(14) .
C37 Fe1 P1 C11 70.79(19) .
C4 Fe1 P1 C11 160.6(5) .
C5 Fe1 P1 C11 -109.1(3) .
C3 Fe1 P1 C11 153.7(2) .
C1 Fe1 P1 C11 -133.8(2) .
C2 Fe1 P1 C11 -173.47(19) .
P2 Fe1 P1 C11 -14.89(16) .
C37 Fe1 P2 C31 60.64(18) .
C4 Fe1 P2 C31 -31.25(19) .
C5 Fe1 P2 C31 -69.77(19) .
C3 Fe1 P2 C31 -16.1(3) .
C1 Fe1 P2 C31 -103.93(18) .
C2 Fe1 P2 C31 -102.0(3) .
P1 Fe1 P2 C31 147.61(14) .
C37 Fe1 P2 C25 -170.53(19) .
C4 Fe1 P2 C25 97.6(2) .
C5 Fe1 P2 C25 59.1(2) .
C3 Fe1 P2 C25 112.7(3) .
C1 Fe1 P2 C25 24.9(2) .
C2 Fe1 P2 C25 26.9(3) .
P1 Fe1 P2 C25 -83.56(16) .
C37 Fe1 P2 C12 -55.93(18) .
C4 Fe1 P2 C12 -147.82(19) .
C5 Fe1 P2 C12 173.66(19) .
C3 Fe1 P2 C12 -132.7(3) .
C1 Fe1 P2 C12 139.50(19) .
C2 Fe1 P2 C12 141.5(3) .
P1 Fe1 P2 C12 31.04(15) .
C37 Fe1 C1 C2 32.9(4) .
C4 Fe1 C1 C2 80.2(3) .
C5 Fe1 C1 C2 117.4(4) .
C3 Fe1 C1 C2 37.0(2) .
P1 Fe1 C1 C2 -85.9(2) .
P2 Fe1 C1 C2 178.80(19) .
C37 Fe1 C1 C5 -84.6(4) .
C4 Fe1 C1 C5 -37.3(3) .
C3 Fe1 C1 C5 -80.4(3) .
C2 Fe1 C1 C5 -117.4(4) .
P1 Fe1 C1 C5 156.6(2) .
P2 Fe1 C1 C5 61.4(3) .
C37 Fe1 C1 C6 152.5(4) .
C4 Fe1 C1 C6 -160.2(4) .
C5 Fe1 C1 C6 -122.9(5) .
C3 Fe1 C1 C6 156.7(4) .
C2 Fe1 C1 C6 119.7(5) .
P1 Fe1 C1 C6 33.7(4) .
P2 Fe1 C1 C6 -61.5(4) .
C5 C1 C2 C3 0.2(4) .
C6 C1 C2 C3 170.0(4) .
Fe1 C1 C2 C3 -60.0(3) .
C5 C1 C2 C7 -169.7(4) .
C6 C1 C2 C7 0.0(6) .
Fe1 C1 C2 C7 130.1(4) .
C5 C1 C2 Fe1 60.2(2) .
C6 C1 C2 Fe1 -130.0(4) .
C37 Fe1 C2 C3 -44.3(3) .
C4 Fe1 C2 C3 37.1(3) .
C5 Fe1 C2 C3 80.7(3) .
C1 Fe1 C2 C3 119.1(4) .
P1 Fe1 C2 C3 -136.2(2) .
P2 Fe1 C2 C3 116.3(3) .
C37 Fe1 C2 C1 -163.4(2) .
C4 Fe1 C2 C1 -82.0(3) .
C5 Fe1 C2 C1 -38.4(2) .
C3 Fe1 C2 C1 -119.1(4) .
P1 Fe1 C2 C1 104.7(2) .
P2 Fe1 C2 C1 -2.7(4) .
C37 Fe1 C2 C7 76.2(5) .
C4 Fe1 C2 C7 157.7(5) .
C5 Fe1 C2 C7 -158.8(5) .
C3 Fe1 C2 C7 120.5(5) .
C1 Fe1 C2 C7 -120.4(5) .
P1 Fe1 C2 C7 -15.7(5) .
P2 Fe1 C2 C7 -123.1(4) .
C1 C2 C3 C4 1.1(4) .
C7 C2 C3 C4 171.1(4) .
Fe1 C2 C3 C4 -58.9(3) .
C1 C2 C3 C8 -173.7(4) .
C7 C2 C3 C8 -3.8(7) .
Fe1 C2 C3 C8 126.3(5) .
C1 C2 C3 Fe1 60.0(3) .
C7 C2 C3 Fe1 -130.1(4) .
C37 Fe1 C3 C4 -99.6(3) .
C5 Fe1 C3 C4 38.8(2) .
C1 Fe1 C3 C4 82.4(3) .
C2 Fe1 C3 C4 119.5(4) .
P1 Fe1 C3 C4 177.37(19) .
P2 Fe1 C3 C4 -23.1(4) .
C37 Fe1 C3 C2 141.0(3) .
C4 Fe1 C3 C2 -119.5(4) .
C5 Fe1 C3 C2 -80.7(3) .
C1 Fe1 C3 C2 -37.1(2) .
P1 Fe1 C3 C2 57.9(3) .
P2 Fe1 C3 C2 -142.6(2) .
C37 Fe1 C3 C8 19.3(5) .
C4 Fe1 C3 C8 118.9(6) .
C5 Fe1 C3 C8 157.6(5) .
C1 Fe1 C3 C8 -158.7(5) .
C2 Fe1 C3 C8 -121.6(6) .
P1 Fe1 C3 C8 -63.7(5) .
P2 Fe1 C3 C8 95.8(5) .
C2 C3 C4 C5 -2.1(4) .
C8 C3 C4 C5 172.8(4) .
Fe1 C3 C4 C5 -62.3(3) .
C2 C3 C4 C9 -178.3(4) .
C8 C3 C4 C9 -3.4(7) .
Fe1 C3 C4 C9 121.5(4) .
C2 C3 C4 Fe1 60.2(3) .
C8 C3 C4 Fe1 -124.8(4) .
C37 Fe1 C4 C5 -163.1(3) .
C3 Fe1 C4 C5 116.6(3) .
C1 Fe1 C4 C5 37.3(2) .
C2 Fe1 C4 C5 79.9(3) .
P1 Fe1 C4 C5 107.9(5) .
P2 Fe1 C4 C5 -76.9(2) .
C37 Fe1 C4 C3 80.3(3) .
C5 Fe1 C4 C3 -116.6(3) .
C1 Fe1 C4 C3 -79.3(3) .
C2 Fe1 C4 C3 -36.7(2) .
P1 Fe1 C4 C3 -8.7(7) .
P2 Fe1 C4 C3 166.6(2) .
C37 Fe1 C4 C9 -41.5(5) .
C5 Fe1 C4 C9 121.6(6) .
C3 Fe1 C4 C9 -121.8(6) .
C1 Fe1 C4 C9 158.9(5) .
C2 Fe1 C4 C9 -158.5(5) .
P1 Fe1 C4 C9 -130.5(5) .
P2 Fe1 C4 C9 44.7(5) .
C3 C4 C5 C1 2.2(4) .
C9 C4 C5 C1 178.4(4) .
Fe1 C4 C5 C1 -60.8(3) .
C3 C4 C5 C10 -170.7(4) .
C9 C4 C5 C10 5.5(6) .
Fe1 C4 C5 C10 126.3(4) .
C3 C4 C5 Fe1 63.0(3) .
C9 C4 C5 Fe1 -120.8(4) .
C2 C1 C5 C4 -1.5(4) .
C6 C1 C5 C4 -170.8(4) .
Fe1 C1 C5 C4 59.8(3) .
C2 C1 C5 C10 171.3(4) .
C6 C1 C5 C10 2.0(7) .
Fe1 C1 C5 C10 -127.4(4) .
C2 C1 C5 Fe1 -61.4(3) .
C6 C1 C5 Fe1 129.4(4) .
C37 Fe1 C5 C4 22.5(3) .
C3 Fe1 C5 C4 -38.5(3) .
C1 Fe1 C5 C4 -119.1(4) .
C2 Fe1 C5 C4 -81.4(3) .
P1 Fe1 C5 C4 -157.6(2) .
P2 Fe1 C5 C4 111.6(2) .
C37 Fe1 C5 C1 141.6(3) .
C4 Fe1 C5 C1 119.1(4) .
C3 Fe1 C5 C1 80.6(3) .
C2 Fe1 C5 C1 37.8(2) .
P1 Fe1 C5 C1 -38.5(4) .
P2 Fe1 C5 C1 -129.3(2) .
C37 Fe1 C5 C10 -96.7(5) .
C4 Fe1 C5 C10 -119.1(5) .
C3 Fe1 C5 C10 -157.6(5) .
C1 Fe1 C5 C10 121.7(5) .
C2 Fe1 C5 C10 159.5(5) .
P1 Fe1 C5 C10 83.2(4) .
P2 Fe1 C5 C10 -7.6(4) .
C13 P1 C11 C12 -138.3(3) .
C19 P1 C11 C12 119.6(3) .
Fe1 P1 C11 C12 -8.8(3) .
P1 C11 C12 P2 32.9(4) .
C31 P2 C12 C11 -170.8(3) .
C25 P2 C12 C11 83.7(3) .
Fe1 P2 C12 C11 -44.4(3) .
C19 P1 C13 C14 139.7(3) .
C11 P1 C13 C14 35.2(4) .
Fe1 P1 C13 C14 -87.1(4) .
C19 P1 C13 C18 -44.7(3) .
C11 P1 C13 C18 -149.2(3) .
Fe1 P1 C13 C18 88.5(3) .
C18 C13 C14 C15 0.4(6) .
P1 C13 C14 C15 176.0(4) .
C13 C14 C15 C16 -1.5(7) .
C14 C15 C16 C17 1.9(8) .
C15 C16 C17 C18 -1.1(8) .
C16 C17 C18 C13 0.0(7) .
C14 C13 C18 C17 0.4(6) .
P1 C13 C18 C17 -175.5(3) .
C13 P1 C19 C24 125.1(3) .
C11 P1 C19 C24 -129.8(3) .
Fe1 P1 C19 C24 -8.4(4) .
C13 P1 C19 C20 -54.4(3) .
C11 P1 C19 C20 50.7(4) .
Fe1 P1 C19 C20 172.1(3) .
C24 C19 C20 C21 1.5(6) .
P1 C19 C20 C21 -179.0(3) .
C19 C20 C21 C22 -1.1(7) .
C20 C21 C22 C23 -0.1(7) .
C21 C22 C23 C24 0.9(6) .
C20 C19 C24 C23 -0.7(5) .
P1 C19 C24 C23 179.8(3) .
C22 C23 C24 C19 -0.5(6) .
C31 P2 C25 C30 143.5(3) .
C12 P2 C25 C30 -110.2(4) .
Fe1 P2 C25 C30 7.7(4) .
C31 P2 C25 C26 -42.9(4) .
C12 P2 C25 C26 63.5(4) .
Fe1 P2 C25 C26 -178.7(3) .
C30 C25 C26 C27 0.0(7) .
P2 C25 C26 C27 -173.7(4) .
C25 C26 C27 C28 -0.8(8) .
C26 C27 C28 C29 1.2(9) .
C27 C28 C29 C30 -0.8(9) .
C26 C25 C30 C29 0.4(7) .
P2 C25 C30 C29 174.3(4) .
C28 C29 C30 C25 0.0(9) .
C25 P2 C31 C36 -32.2(4) .
C12 P2 C31 C36 -136.4(4) .
Fe1 P2 C31 C36 105.1(3) .
C25 P2 C31 C32 152.1(3) .
C12 P2 C31 C32 47.8(4) .
Fe1 P2 C31 C32 -70.7(3) .
C36 C31 C32 C33 -2.1(6) .
P2 C31 C32 C33 173.9(3) .
C31 C32 C33 C34 0.9(6) .
C32 C33 C34 C35 0.6(7) .
C33 C34 C35 C36 -0.8(7) .
C32 C31 C36 C35 1.9(6) .
P2 C31 C36 C35 -173.9(3) .
C34 C35 C36 C31 -0.5(7) .
C44 C39 C40 C41 -3.6(5) .
C38 C39 C40 C41 175.2(3) .
C39 C40 C41 C42 1.1(5) .
C39 C40 C41 P3 175.0(3) .
C40 C41 C42 C43 1.4(6) .
P3 C41 C42 C43 -172.5(3) .
C41 C42 C43 C44 -1.5(7) .
C42 C43 C44 C39 -1.1(6) .
C40 C39 C44 C43 3.5(5) .
C38 C39 C44 C43 -175.2(4) .
C40 C41 P3 C41 -97.6(2) 3_665
C42 C41 P3 C41 76.2(4) 3_665
C40 C41 P3 C41 11.9(3) 2_655
C42 C41 P3 C41 -174.3(3) 2_655
C40 C41 P3 Se4 137.1(3) .
C42 C41 P3 Se4 -49.0(3) .
