#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:23:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180010 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/04/7030417.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_7030417
loop_
_publ_author_name
'Kumar, Mukesh'
'Metta-Magana, A J'
'Sharma, Hemant K.'
'Pannell, Keith H.'
_publ_section_title
;
 Phosphine induced migratory CO insertion into the Fe-CH2 bond of the
 organometallic polymer -[(eta(5)-C5H4)Fe(CO)2CH2SiMe2]n- and
 characterization of model iron complexes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7125
_journal_page_last               7131
_journal_paper_doi               10.1039/b925936h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C44 H44 Fe2 O4 P2, 0.5(C6 H6)'
_chemical_formula_sum            'C47 H47 Fe2 O4 P2'
_chemical_formula_weight         849.49
_chemical_melting_point          128
_chemical_name_common
;
(mu!2$-1,4-bis(dibenzylphosphine)butane-P,P')-
bis((carboyl)(acetyl) (eta$5!-cyclopentadienyl)iron(ii)) benzene
hemisolvate
;
_chemical_name_systematic
;
(μ₂-1,4-bis(dibenzylphosphine)butane-P,P')-
bis((carboyl)(acetyl) (η⁵-cyclopentadienyl)iron(ii)) benzene hemisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 91.567(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.989(7)
_cell_length_b                   20.819(8)
_cell_length_c                   20.946(8)
_cell_measurement_reflns_used    7560
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.18
_cell_volume                     8278(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1531
_diffrn_reflns_av_sigmaI/netI    0.1255
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42561
_diffrn_reflns_theta_full        26.65
_diffrn_reflns_theta_max         26.65
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.9524
_exptl_absorpt_correction_T_min  0.8730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Drops
_exptl_crystal_F_000             3544
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         8706
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0693
_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)+(0.0882P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1599
_refine_ls_wR_factor_ref         0.1869
_reflns_number_gt                5088
_reflns_number_total             8706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925936h.txt
_cod_data_source_block           032mk1t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7030417
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_group
Fe1 Fe 0.22445(3) 0.06394(3) 0.33748(3) 0.02268(19) Uani 1 1 d . .
P1 P 0.13482(6) 0.00461(6) 0.36437(5) 0.0214(3) Uani 1 1 d . .
O1 O 0.2166(2) 0.0237(2) 0.20608(17) 0.0547(12) Uani 1 1 d . .
O2 O 0.1172(3) 0.1553(2) 0.3506(3) 0.0807(17) Uani 1 1 d . .
C1 C 0.3274(3) 0.1023(3) 0.3425(2) 0.0320(13) Uani 1 1 d . .
H1 H 0.3483 0.1249 0.3085 0.038 Uiso 1 1 calc R .
C2 C 0.2870(3) 0.1296(3) 0.3914(2) 0.0363(13) Uani 1 1 d . .
H2 H 0.2769 0.1739 0.3970 0.044 Uiso 1 1 calc R .
C3 C 0.2646(3) 0.0790(3) 0.4302(2) 0.0336(13) Uani 1 1 d . .
H3 H 0.2355 0.0832 0.4661 0.040 Uiso 1 1 calc R .
C4 C 0.2925(3) 0.0210(3) 0.4072(2) 0.0312(12) Uani 1 1 d . .
H4 H 0.2862 -0.0205 0.4250 0.037 Uiso 1 1 calc R .
C5 C 0.3310(3) 0.0358(3) 0.3533(2) 0.0359(13) Uani 1 1 d . .
H5 H 0.3557 0.0058 0.3281 0.043 Uiso 1 1 calc R .
C6 C 0.2193(3) 0.0399(3) 0.2579(2) 0.0292(12) Uani 1 1 d . .
C7 C 0.1665(3) 0.1380(3) 0.3202(3) 0.0400(14) Uani 1 1 d . .
C8 C 0.1888(4) 0.1833(3) 0.2676(3) 0.063(2) Uani 1 1 d . .
H8A H 0.1803 0.1629 0.2259 0.094 Uiso 1 1 calc R .
H8B H 0.2390 0.1932 0.2732 0.094 Uiso 1 1 calc R .
H8C H 0.1614 0.2231 0.2697 0.094 Uiso 1 1 calc R .
C9 C 0.1421(3) -0.0811(2) 0.3462(2) 0.0267(11) Uani 1 1 d . .
C10 C 0.0867(3) -0.1233(3) 0.3528(3) 0.0482(16) Uani 1 1 d . .
H10 H 0.0427 -0.1073 0.3666 0.058 Uiso 1 1 calc R .
C11 C 0.0934(3) -0.1878(3) 0.3399(3) 0.0550(18) Uani 1 1 d . .
H11 H 0.0541 -0.2156 0.3441 0.066 Uiso 1 1 calc R .
C12 C 0.1573(3) -0.2125(3) 0.3210(3) 0.0480(16) Uani 1 1 d . .
H12 H 0.1623 -0.2571 0.3128 0.058 Uiso 1 1 calc R .
C13 C 0.2128(3) -0.1721(3) 0.3143(3) 0.0434(15) Uani 1 1 d . .
H13 H 0.2567 -0.1886 0.3012 0.052 Uiso 1 1 calc R .
C14 C 0.2056(3) -0.1068(3) 0.3266(2) 0.0342(13) Uani 1 1 d . .
H14 H 0.2449 -0.0792 0.3215 0.041 Uiso 1 1 calc R .
C15 C 0.1211(2) 0.0037(2) 0.4505(2) 0.0219(10) Uani 1 1 d . .
C16 C 0.0882(3) 0.0562(2) 0.4777(2) 0.0273(11) Uani 1 1 d . .
H16 H 0.0678 0.0887 0.4514 0.033 Uiso 1 1 calc R .
C17 C 0.0854(3) 0.0607(3) 0.5433(2) 0.0325(12) Uani 1 1 d . .
H17 H 0.0627 0.0964 0.5619 0.039 Uiso 1 1 calc R .
C18 C 0.1149(3) 0.0141(3) 0.5819(2) 0.0313(12) Uani 1 1 d . .
H18 H 0.1137 0.0182 0.6271 0.038 Uiso 1 1 calc R .
C19 C 0.1458(3) -0.0378(3) 0.5553(2) 0.0328(12) Uani 1 1 d . .
H19 H 0.1656 -0.0705 0.5818 0.039 Uiso 1 1 calc R .
C20 C 0.1486(3) -0.0432(2) 0.4898(2) 0.0279(11) Uani 1 1 d . .
H20 H 0.1699 -0.0800 0.4716 0.033 Uiso 1 1 calc R .
C21 C 0.0468(3) 0.0238(3) 0.3327(2) 0.0302(12) Uani 1 1 d . .
H21A H 0.0128 -0.0064 0.3514 0.036 Uiso 1 1 calc R .
H21B H 0.0343 0.0676 0.3470 0.036 Uiso 1 1 calc R .
C22 C 0.0385(2) 0.0210(3) 0.2609(2) 0.0307(12) Uani 1 1 d . .
H22A H 0.0615 -0.0184 0.2452 0.037 Uiso 1 1 calc R .
H22B H 0.0624 0.0585 0.2421 0.037 Uiso 1 1 calc R .
C23 C 0.5000 0.0092(9) 0.2500 0.069(7) Uani 0.58(3) 2 d SPDU 1
H23 H 0.5000 -0.0365 0.2500 0.083 Uiso 0.58(3) 2 calc SPR 1
C24 C 0.5452(7) 0.0422(6) 0.2918(6) 0.075(5) Uani 0.58(3) 1 d PDU 1
H24 H 0.5760 0.0193 0.3202 0.090 Uiso 0.58(3) 1 calc PR 1
C25 C 0.5449(7) 0.1083(6) 0.2918(6) 0.084(7) Uani 0.58(3) 1 d PDU 1
H25 H 0.5754 0.1313 0.3203 0.101 Uiso 0.58(3) 1 calc PR 1
C26 C 0.5000 0.1413(8) 0.2500 0.084(9) Uani 0.58(3) 2 d SPDU 1
H26 H 0.5000 0.1869 0.2500 0.101 Uiso 0.58(3) 2 calc SPR 1
C33 C 0.5256(10) 0.0156(7) 0.2750(9) 0.083(9) Uani 0.42(3) 1 d PDU 2
H33 H 0.5422 -0.0238 0.2925 0.100 Uiso 0.42(3) 1 calc PR 2
C34 C 0.5511(9) 0.0721(6) 0.2980(8) 0.055(6) Uani 0.42(3) 1 d PDU 2
H34 H 0.5865 0.0721 0.3309 0.066 Uiso 0.42(3) 1 calc PR 2
C35 C 0.5255(9) 0.1305(8) 0.2733(8) 0.043(6) Uani 0.42(3) 1 d PDU 2
H35 H 0.5438 0.1700 0.2892 0.052 Uiso 0.42(3) 1 calc PR 2
Fe2 Fe -0.07561(4) 0.29088(4) 0.45195(4) 0.0327(2) Uani 1 1 d . .
P1B P 0.02588(6) 0.33531(6) 0.47733(5) 0.0213(3) Uani 1 1 d . .
O1B O -0.1164(2) 0.39004(19) 0.36181(18) 0.0437(10) Uani 1 1 d . .
O2B O -0.0960(2) 0.3234(2) 0.5800(2) 0.0523(11) Uani 1 1 d . .
C1B C -0.1479(3) 0.2205(3) 0.4181(3) 0.0507(17) Uani 1 1 d . .
H1B H -0.1939 0.2292 0.4013 0.061 Uiso 1 1 calc R .
C2B C -0.0841(3) 0.2172(3) 0.3822(3) 0.0505(16) Uani 1 1 d . .
H2B H -0.0812 0.2240 0.3375 0.061 Uiso 1 1 calc R .
C3B C -0.0273(3) 0.2022(3) 0.4236(3) 0.0402(14) Uani 1 1 d . .
H3B H 0.0203 0.1962 0.4122 0.048 Uiso 1 1 calc R .
C4B C -0.0548(3) 0.1978(3) 0.4867(3) 0.0486(16) Uani 1 1 d . .
H4B H -0.0279 0.1892 0.5247 0.058 Uiso 1 1 calc R .
C5B C -0.1291(3) 0.2083(3) 0.4830(3) 0.0547(17) Uani 1 1 d . .
H5B H -0.1604 0.2074 0.5176 0.066 Uiso 1 1 calc R .
C6B C -0.0997(3) 0.3518(3) 0.3996(3) 0.0374(13) Uani 1 1 d . .
C7B C -0.1188(3) 0.3284(3) 0.5255(3) 0.0418(14) Uani 1 1 d . .
C8B C -0.1855(3) 0.3651(4) 0.5163(3) 0.071(2) Uani 1 1 d . .
H8D H -0.2131 0.3621 0.5551 0.107 Uiso 1 1 calc R .
H8E H -0.2128 0.3471 0.4801 0.107 Uiso 1 1 calc R .
H8F H -0.1747 0.4102 0.5077 0.107 Uiso 1 1 calc R .
C9B C 0.0825(2) 0.3549(2) 0.4110(2) 0.0252(11) Uani 1 1 d . .
C10B C 0.1437(3) 0.3898(3) 0.4207(2) 0.0328(12) Uani 1 1 d . .
H10B H 0.1578 0.4018 0.4629 0.039 Uiso 1 1 calc R .
C11B C 0.1847(3) 0.4077(3) 0.3706(3) 0.0420(15) Uani 1 1 d . .
H11B H 0.2262 0.4324 0.3780 0.050 Uiso 1 1 calc R .
C12B C 0.1653(3) 0.3894(3) 0.3100(3) 0.0498(17) Uani 1 1 d . .
H12B H 0.1930 0.4022 0.2751 0.060 Uiso 1 1 calc R .
C13B C 0.1066(4) 0.3531(3) 0.2990(3) 0.0515(17) Uani 1 1 d . .
H13B H 0.0944 0.3395 0.2569 0.062 Uiso 1 1 calc R .
C14B C 0.0645(3) 0.3358(3) 0.3495(2) 0.0376(13) Uani 1 1 d . .
H14B H 0.0232 0.3108 0.3417 0.045 Uiso 1 1 calc R .
C15B C 0.0818(2) 0.2852(2) 0.5287(2) 0.0233(11) Uani 1 1 d . .
C20B C 0.1375(3) 0.2483(2) 0.5056(2) 0.0294(12) Uani 1 1 d . .
H20B H 0.1482 0.2504 0.4616 0.035 Uiso 1 1 calc R .
C19B C 0.1767(3) 0.2093(3) 0.5456(2) 0.0353(13) Uani 1 1 d . .
H19B H 0.2147 0.1853 0.5291 0.042 Uiso 1 1 calc R .
C18B C 0.1616(3) 0.2045(3) 0.6091(3) 0.0378(13) Uani 1 1 d . .
H18B H 0.1893 0.1777 0.6365 0.045 Uiso 1 1 calc R .
C17B C 0.1058(3) 0.2389(2) 0.6329(2) 0.0314(12) Uani 1 1 d . .
H17B H 0.0942 0.2348 0.6766 0.038 Uiso 1 1 calc R .
C16B C 0.0669(3) 0.2793(2) 0.5931(2) 0.0263(11) Uani 1 1 d . .
H16B H 0.0293 0.3035 0.6101 0.032 Uiso 1 1 calc R .
C21B C 0.0255(3) 0.4118(2) 0.5206(2) 0.0243(11) Uani 1 1 d . .
H21C H -0.0019 0.4063 0.5598 0.029 Uiso 1 1 calc R .
H21D H 0.0745 0.4225 0.5340 0.029 Uiso 1 1 calc R .
C22B C -0.0053(3) 0.4681(2) 0.4827(2) 0.0223(10) Uani 1 1 d . .
H22D H 0.0174 0.4703 0.4407 0.027 Uiso 1 1 calc R .
H22C H -0.0563 0.4609 0.4748 0.027 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'
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'
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
C6 Fe1 C7 91.9(2) . .
C6 Fe1 C3 160.4(2) . .
C7 Fe1 C3 104.3(2) . .
C6 Fe1 C1 100.6(2) . .
C7 Fe1 C1 103.3(2) . .
C3 Fe1 C1 65.35(19) . .
C6 Fe1 C2 135.4(2) . .
C7 Fe1 C2 83.9(2) . .
C3 Fe1 C2 38.92(19) . .
C1 Fe1 C2 39.12(19) . .
C6 Fe1 C4 123.7(2) . .
C7 Fe1 C4 143.4(2) . .
C3 Fe1 C4 39.1(2) . .
C1 Fe1 C4 65.1(2) . .
C2 Fe1 C4 65.3(2) . .
C6 Fe1 C5 95.6(2) . .
C7 Fe1 C5 142.0(2) . .
C3 Fe1 C5 64.8(2) . .
C1 Fe1 C5 38.7(2) . .
C2 Fe1 C5 64.9(2) . .
C4 Fe1 C5 38.39(19) . .
C6 Fe1 P1 93.49(17) . .
C7 Fe1 P1 93.19(17) . .
C3 Fe1 P1 96.45(14) . .
C1 Fe1 P1 157.78(15) . .
C2 Fe1 P1 130.96(14) . .
C4 Fe1 P1 92.76(14) . .
C5 Fe1 P1 123.26(16) . .
C21 P1 C15 101.9(2) . .
C21 P1 C9 102.2(2) . .
C15 P1 C9 102.0(2) . .
C21 P1 Fe1 119.56(18) . .
C15 P1 Fe1 113.11(15) . .
C9 P1 Fe1 115.62(16) . .
C5 C1 C2 107.7(4) . .
C5 C1 Fe1 71.1(3) . .
C2 C1 Fe1 70.6(3) . .
C3 C2 C1 107.2(5) . .
C3 C2 Fe1 69.5(3) . .
C1 C2 Fe1 70.3(3) . .
C2 C3 C4 108.9(5) . .
C2 C3 Fe1 71.6(3) . .
C4 C3 Fe1 71.6(3) . .
C5 C4 C3 107.2(5) . .
C5 C4 Fe1 70.9(3) . .
C3 C4 Fe1 69.3(3) . .
C4 C5 C1 109.0(5) . .
C4 C5 Fe1 70.7(3) . .
C1 C5 Fe1 70.2(3) . .
O1 C6 Fe1 179.2(5) . .
O2 C7 C8 115.8(5) . .
O2 C7 Fe1 126.2(4) . .
C8 C7 Fe1 117.7(4) . .
C10 C9 C14 117.1(5) . .
C10 C9 P1 122.4(4) . .
C14 C9 P1 120.5(4) . .
C11 C10 C9 121.7(5) . .
C10 C11 C12 120.3(6) . .
C13 C12 C11 119.2(6) . .
C12 C13 C14 120.4(5) . .
C9 C14 C13 121.3(5) . .
C20 C15 C16 118.8(4) . .
C20 C15 P1 122.5(4) . .
C16 C15 P1 118.3(4) . .
C17 C16 C15 119.5(5) . .
C18 C17 C16 120.9(5) . .
C19 C18 C17 119.6(5) . .
C18 C19 C20 120.2(5) . .
C15 C20 C19 121.0(5) . .
C22 C21 P1 115.1(3) . .
C21 C22 C22 112.0(5) . 2
C24 C23 C24 120.8(12) . 2_655
C25 C24 C23 119.4(7) . .
C24 C25 C26 119.8(7) . .
C25 C26 C25 120.7(12) 2_655 .
C34 C33 C33 119.8(11) . 2_655
C33 C34 C35 120.3(19) . .
C35 C35 C34 119.9(10) 2_655 .
C6B Fe2 C7B 95.6(3) . .
C6B Fe2 C4B 159.8(3) . .
C7B Fe2 C4B 100.2(3) . .
C6B Fe2 C5B 132.2(3) . .
C7B Fe2 C5B 82.2(3) . .
C4B Fe2 C5B 39.7(2) . .
C6B Fe2 C1B 97.9(2) . .
C7B Fe2 C1B 105.2(3) . .
C4B Fe2 C1B 66.0(2) . .
C5B Fe2 C1B 39.2(2) . .
C6B Fe2 C2B 94.6(2) . .
C7B Fe2 C2B 144.7(3) . .
C4B Fe2 C2B 65.3(2) . .
C5B Fe2 C2B 66.1(3) . .
C1B Fe2 C2B 39.8(2) . .
C6B Fe2 C3B 124.2(2) . .
C7B Fe2 C3B 139.6(2) . .
C4B Fe2 C3B 39.5(2) . .
C5B Fe2 C3B 66.3(2) . .
C1B Fe2 C3B 65.9(2) . .
C2B Fe2 C3B 38.3(2) . .
C6B Fe2 P1B 93.44(19) . .
C7B Fe2 P1B 91.49(18) . .
C4B Fe2 P1B 98.58(17) . .
C5B Fe2 P1B 134.27(19) . .
C1B Fe2 P1B 158.75(18) . .
C2B Fe2 P1B 121.50(18) . .
C3B Fe2 P1B 92.87(16) . .
C15B P1B C9B 103.4(2) . .
C15B P1B C21B 102.5(2) . .
C9B P1B C21B 101.1(2) . .
C15B P1B Fe2 113.39(16) . .
C9B P1B Fe2 116.24(17) . .
C21B P1B Fe2 118.13(16) . .
C5B C1B C2B 107.3(5) . .
C5B C1B Fe2 70.0(3) . .
C2B C1B Fe2 70.3(3) . .
C3B C2B C1B 109.3(6) . .
C3B C2B Fe2 72.0(3) . .
C1B C2B Fe2 69.9(3) . .
C2B C3B C4B 106.9(5) . .
C2B C3B Fe2 69.7(3) . .
C4B C3B Fe2 68.5(3) . .
C5B C4B C3B 108.8(5) . .
C5B C4B Fe2 70.3(3) . .
C3B C4B Fe2 72.0(3) . .
C1B C5B C4B 107.6(6) . .
C1B C5B Fe2 70.7(3) . .
C4B C5B Fe2 70.0(3) . .
O1B C6B Fe2 176.1(5) . .
O2B C7B C8B 116.6(6) . .
O2B C7B Fe2 124.5(4) . .
C8B C7B Fe2 118.9(5) . .
C10B C9B C14B 118.3(4) . .
C10B C9B P1B 121.1(4) . .
C14B C9B P1B 120.6(4) . .
C11B C10B C9B 121.5(5) . .
C12B C11B C10B 119.3(6) . .
C13B C12B C11B 120.7(5) . .
C12B C13B C14B 120.1(5) . .
C9B C14B C13B 120.0(5) . .
C16B C15B C20B 117.5(4) . .
C16B C15B P1B 119.6(4) . .
C20B C15B P1B 122.8(4) . .
C19B C20B C15B 120.9(4) . .
C20B C19B C18B 120.7(5) . .
C19B C18B C17B 119.7(5) . .
C16B C17B C18B 119.9(5) . .
C17B C16B C15B 121.2(4) . .
C22B C21B P1B 114.7(3) . .
C22B C22B C21B 112.2(5) 5_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C6 1.741(5) .
Fe1 C7 1.923(6) .
Fe1 C3 2.090(5) .
Fe1 C1 2.112(5) .
Fe1 C2 2.117(5) .
Fe1 C4 2.121(5) .
Fe1 C5 2.124(5) .
Fe1 P1 2.1890(15) .
P1 C21 1.825(5) .
P1 C15 1.829(4) .
P1 C9 1.831(5) .
O1 C6 1.136(6) .
O2 C7 1.201(6) .
C1 C5 1.403(8) .
C1 C2 1.416(7) .
C2 C3 1.402(7) .
C3 C4 1.409(7) .
C4 C5 1.396(7) .
C7 C8 1.520(8) .
C9 C10 1.381(7) .
C9 C14 1.391(7) .
C10 C11 1.377(8) .
C11 C12 1.386(8) .
C12 C13 1.357(8) .
C13 C14 1.391(7) .
C15 C20 1.372(7) .
C15 C16 1.389(6) .
C16 C17 1.379(6) .
C17 C18 1.373(7) .
C18 C19 1.358(7) .
C19 C20 1.378(7) .
C21 C22 1.509(6) .
C22 C22 1.519(9) 2
C23 C24 1.391(12) .
C23 C24 1.391(12) 2_655
C24 C25 1.377(14) .
C25 C26 1.387(12) .
C26 C25 1.387(12) 2_655
C33 C34 1.354(15) .
C33 C33 1.41(4) 2_655
C34 C35 1.404(14) .
C35 C35 1.35(3) 2_655
Fe2 C6B 1.730(6) .
Fe2 C7B 1.931(6) .
Fe2 C4B 2.105(6) .
Fe2 C5B 2.108(6) .
Fe2 C1B 2.118(6) .
Fe2 C2B 2.122(6) .
Fe2 C3B 2.152(6) .
Fe2 P1B 2.1901(16) .
P1B C15B 1.820(5) .
P1B C9B 1.826(5) .
P1B C21B 1.833(5) .
O1B C6B 1.160(6) .
O2B C7B 1.214(7) .
C1B C5B 1.419(8) .
C1B C2B 1.445(9) .
C2B C3B 1.402(8) .
C3B C4B 1.438(8) .
C4B C5B 1.429(9) .
C7B C8B 1.486(8) .
C9B C10B 1.382(7) .
C9B C14B 1.383(7) .
C10B C11B 1.374(7) .
C11B C12B 1.366(8) .
C12B C13B 1.362(9) .
C13B C14B 1.390(7) .
C15B C16B 1.391(6) .
C15B C20B 1.405(6) .
C20B C19B 1.372(7) .
C19B C18B 1.373(7) .
C18B C17B 1.383(7) .
C17B C16B 1.383(7) .
C21B C22B 1.524(6) .
C22B C22B 1.523(8) 5_566
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
C6 Fe1 P1 C21 -66.9(2) . .
C7 Fe1 P1 C21 25.3(3) . .
C3 Fe1 P1 C21 130.1(2) . .
C1 Fe1 P1 C21 163.6(4) . .
C2 Fe1 P1 C21 109.9(3) . .
C4 Fe1 P1 C21 169.1(2) . .
C5 Fe1 P1 C21 -165.9(2) . .
C6 Fe1 P1 C15 173.1(2) . .
C7 Fe1 P1 C15 -94.7(2) . .
C3 Fe1 P1 C15 10.1(2) . .
C1 Fe1 P1 C15 43.6(4) . .
C2 Fe1 P1 C15 -10.1(3) . .
C4 Fe1 P1 C15 49.1(2) . .
C5 Fe1 P1 C15 74.1(2) . .
C6 Fe1 P1 C9 56.0(2) . .
C7 Fe1 P1 C9 148.1(2) . .
C3 Fe1 P1 C9 -107.1(2) . .
C1 Fe1 P1 C9 -73.5(4) . .
C2 Fe1 P1 C9 -127.2(3) . .
C4 Fe1 P1 C9 -68.0(2) . .
C5 Fe1 P1 C9 -43.1(2) . .
C6 Fe1 C1 C5 -85.8(3) . .
C7 Fe1 C1 C5 179.7(3) . .
C3 Fe1 C1 C5 79.8(3) . .
C2 Fe1 C1 C5 117.4(4) . .
C4 Fe1 C1 C5 36.6(3) . .
P1 Fe1 C1 C5 42.6(5) . .
C6 Fe1 C1 C2 156.8(3) . .
C7 Fe1 C1 C2 62.2(4) . .
C3 Fe1 C1 C2 -37.6(3) . .
C4 Fe1 C1 C2 -80.8(3) . .
C5 Fe1 C1 C2 -117.4(4) . .
P1 Fe1 C1 C2 -74.8(5) . .
C5 C1 C2 C3 -1.9(6) . .
Fe1 C1 C2 C3 60.0(4) . .
C5 C1 C2 Fe1 -61.8(4) . .
C6 Fe1 C2 C3 -151.6(4) . .
C7 Fe1 C2 C3 121.9(4) . .
C1 Fe1 C2 C3 -118.1(5) . .
C4 Fe1 C2 C3 -37.8(3) . .
C5 Fe1 C2 C3 -80.3(4) . .
P1 Fe1 C2 C3 33.0(4) . .
C6 Fe1 C2 C1 -33.5(5) . .
C7 Fe1 C2 C1 -120.0(3) . .
C3 Fe1 C2 C1 118.1(5) . .
C4 Fe1 C2 C1 80.3(3) . .
C5 Fe1 C2 C1 37.8(3) . .
P1 Fe1 C2 C1 151.1(3) . .
C1 C2 C3 C4 1.8(6) . .
Fe1 C2 C3 C4 62.3(4) . .
C1 C2 C3 Fe1 -60.4(3) . .
C6 Fe1 C3 C2 84.5(7) . .
C7 Fe1 C3 C2 -60.6(4) . .
C1 Fe1 C3 C2 37.8(3) . .
C4 Fe1 C3 C2 118.0(4) . .
C5 Fe1 C3 C2 80.6(4) . .
P1 Fe1 C3 C2 -155.5(3) . .
C6 Fe1 C3 C4 -33.6(8) . .
C7 Fe1 C3 C4 -178.6(3) . .
C1 Fe1 C3 C4 -80.3(3) . .
C2 Fe1 C3 C4 -118.0(4) . .
C5 Fe1 C3 C4 -37.4(3) . .
P1 Fe1 C3 C4 86.4(3) . .
C2 C3 C4 C5 -1.1(6) . .
Fe1 C3 C4 C5 61.1(3) . .
C2 C3 C4 Fe1 -62.2(4) . .
C6 Fe1 C4 C5 49.4(4) . .
C7 Fe1 C4 C5 -115.5(4) . .
C3 Fe1 C4 C5 -117.7(4) . .
C1 Fe1 C4 C5 -36.9(3) . .
C2 Fe1 C4 C5 -80.1(3) . .
P1 Fe1 C4 C5 145.4(3) . .
C6 Fe1 C4 C3 167.1(3) . .
C7 Fe1 C4 C3 2.3(5) . .
C1 Fe1 C4 C3 80.9(3) . .
C2 Fe1 C4 C3 37.6(3) . .
C5 Fe1 C4 C3 117.7(4) . .
P1 Fe1 C4 C3 -96.8(3) . .
C3 C4 C5 C1 -0.1(6) . .
Fe1 C4 C5 C1 60.0(4) . .
C3 C4 C5 Fe1 -60.1(3) . .
C2 C1 C5 C4 1.2(6) . .
Fe1 C1 C5 C4 -60.3(4) . .
C2 C1 C5 Fe1 61.5(3) . .
C6 Fe1 C5 C4 -140.6(3) . .
C7 Fe1 C5 C4 118.9(4) . .
C3 Fe1 C5 C4 38.1(3) . .
C1 Fe1 C5 C4 119.5(5) . .
C2 Fe1 C5 C4 81.3(3) . .
P1 Fe1 C5 C4 -42.7(4) . .
C6 Fe1 C5 C1 99.9(3) . .
C7 Fe1 C5 C1 -0.6(5) . .
C3 Fe1 C5 C1 -81.4(3) . .
C2 Fe1 C5 C1 -38.2(3) . .
C4 Fe1 C5 C1 -119.5(5) . .
P1 Fe1 C5 C1 -162.2(2) . .
C6 Fe1 C7 O2 133.1(6) . .
C3 Fe1 C7 O2 -58.0(7) . .
C1 Fe1 C7 O2 -125.6(6) . .
C2 Fe1 C7 O2 -91.4(6) . .
C4 Fe1 C7 O2 -59.5(8) . .
C5 Fe1 C7 O2 -125.2(6) . .
P1 Fe1 C7 O2 39.5(6) . .
C6 Fe1 C7 C8 -53.8(5) . .
C3 Fe1 C7 C8 115.1(5) . .
C1 Fe1 C7 C8 47.5(5) . .
C2 Fe1 C7 C8 81.7(5) . .
C4 Fe1 C7 C8 113.6(5) . .
C5 Fe1 C7 C8 47.9(7) . .
P1 Fe1 C7 C8 -147.5(5) . .
C21 P1 C9 C10 -40.1(5) . .
C15 P1 C9 C10 65.1(5) . .
Fe1 P1 C9 C10 -171.7(4) . .
C21 P1 C9 C14 141.8(4) . .
C15 P1 C9 C14 -112.9(4) . .
Fe1 P1 C9 C14 10.2(5) . .
C14 C9 C10 C11 -0.7(9) . .
P1 C9 C10 C11 -178.9(5) . .
C9 C10 C11 C12 1.3(10) . .
C10 C11 C12 C13 -1.1(10) . .
C11 C12 C13 C14 0.3(9) . .
C10 C9 C14 C13 0.0(8) . .
P1 C9 C14 C13 178.2(4) . .
C12 C13 C14 C9 0.2(9) . .
C21 P1 C15 C20 135.9(4) . .
C9 P1 C15 C20 30.5(4) . .
Fe1 P1 C15 C20 -94.4(4) . .
C21 P1 C15 C16 -51.3(4) . .
C9 P1 C15 C16 -156.7(4) . .
Fe1 P1 C15 C16 78.4(4) . .
C20 C15 C16 C17 1.5(7) . .
P1 C15 C16 C17 -171.6(4) . .
C15 C16 C17 C18 0.3(8) . .
C16 C17 C18 C19 -1.6(8) . .
C17 C18 C19 C20 1.1(8) . .
C16 C15 C20 C19 -2.0(7) . .
P1 C15 C20 C19 170.8(4) . .
C18 C19 C20 C15 0.7(8) . .
C15 P1 C21 C22 -173.5(4) . .
C9 P1 C21 C22 -68.2(4) . .
Fe1 P1 C21 C22 61.0(4) . .
P1 C21 C22 C22 165.8(2) . 2
C24 C23 C24 C25 0.1(7) 2_655 .
C23 C24 C25 C26 -0.3(14) . .
C24 C25 C26 C25 0.1(7) . 2_655
C33 C33 C34 C35 2(2) 2_655 .
C33 C34 C35 C35 1(2) . 2_655
C6B Fe2 P1B C15B -174.0(2) . .
C7B Fe2 P1B C15B 90.2(2) . .
C4B Fe2 P1B C15B -10.3(2) . .
C5B Fe2 P1B C15B 9.6(3) . .
C1B Fe2 P1B C15B -51.8(5) . .
C2B Fe2 P1B C15B -76.5(3) . .
C3B Fe2 P1B C15B -49.6(2) . .
C6B Fe2 P1B C9B -54.4(3) . .
C7B Fe2 P1B C9B -150.1(3) . .
C4B Fe2 P1B C9B 109.4(3) . .
C5B Fe2 P1B C9B 129.3(3) . .
C1B Fe2 P1B C9B 67.8(5) . .
C2B Fe2 P1B C9B 43.1(3) . .
C3B Fe2 P1B C9B 70.1(2) . .
C6B Fe2 P1B C21B 66.1(3) . .
C7B Fe2 P1B C21B -29.6(2) . .
C4B Fe2 P1B C21B -130.1(3) . .
C5B Fe2 P1B C21B -110.2(3) . .
C1B Fe2 P1B C21B -171.7(5) . .
C2B Fe2 P1B C21B 163.6(3) . .
C3B Fe2 P1B C21B -169.4(2) . .
C6B Fe2 C1B C5B -154.5(4) . .
C7B Fe2 C1B C5B -56.4(4) . .
C4B Fe2 C1B C5B 38.1(4) . .
C2B Fe2 C1B C5B 117.8(5) . .
C3B Fe2 C1B C5B 81.5(4) . .
P1B Fe2 C1B C5B 84.0(6) . .
C6B Fe2 C1B C2B 87.7(4) . .
C7B Fe2 C1B C2B -174.2(4) . .
C4B Fe2 C1B C2B -79.7(4) . .
C5B Fe2 C1B C2B -117.8(5) . .
C3B Fe2 C1B C2B -36.3(3) . .
P1B Fe2 C1B C2B -33.8(7) . .
C5B C1B C2B C3B 1.0(7) . .
Fe2 C1B C2B C3B 61.5(4) . .
C5B C1B C2B Fe2 -60.5(4) . .
C6B Fe2 C2B C3B 143.9(4) . .
C7B Fe2 C2B C3B -109.6(5) . .
C4B Fe2 C2B C3B -37.9(3) . .
C5B Fe2 C2B C3B -81.6(4) . .
C1B Fe2 C2B C3B -119.3(5) . .
P1B Fe2 C2B C3B 47.0(4) . .
C6B Fe2 C2B C1B -96.8(4) . .
C7B Fe2 C2B C1B 9.7(6) . .
C4B Fe2 C2B C1B 81.4(4) . .
C5B Fe2 C2B C1B 37.7(3) . .
C3B Fe2 C2B C1B 119.3(5) . .
P1B Fe2 C2B C1B 166.3(3) . .
C1B C2B C3B C4B -1.6(7) . .
Fe2 C2B C3B C4B 58.6(4) . .
C1B C2B C3B Fe2 -60.2(4) . .
C6B Fe2 C3B C2B -45.2(5) . .
C7B Fe2 C3B C2B 123.0(4) . .
C4B Fe2 C3B C2B 118.6(5) . .
C5B Fe2 C3B C2B 80.8(4) . .
C1B Fe2 C3B C2B 37.7(4) . .
P1B Fe2 C3B C2B -141.3(4) . .
C6B Fe2 C3B C4B -163.9(4) . .
C7B Fe2 C3B C4B 4.4(5) . .
C5B Fe2 C3B C4B -37.8(3) . .
C1B Fe2 C3B C4B -80.9(4) . .
C2B Fe2 C3B C4B -118.6(5) . .
P1B Fe2 C3B C4B 100.0(3) . .
C2B C3B C4B C5B 1.6(7) . .
Fe2 C3B C4B C5B 61.0(4) . .
C2B C3B C4B Fe2 -59.4(4) . .
C6B Fe2 C4B C5B -76.6(9) . .
C7B Fe2 C4B C5B 64.5(4) . .
C1B Fe2 C4B C5B -37.7(4) . .
C2B Fe2 C4B C5B -81.7(4) . .
C3B Fe2 C4B C5B -118.4(5) . .
P1B Fe2 C4B C5B 157.5(4) . .
C6B Fe2 C4B C3B 41.9(9) . .
C7B Fe2 C4B C3B -177.1(3) . .
C5B Fe2 C4B C3B 118.4(5) . .
C1B Fe2 C4B C3B 80.7(4) . .
C2B Fe2 C4B C3B 36.8(3) . .
P1B Fe2 C4B C3B -84.0(3) . .
C2B C1B C5B C4B 0.1(7) . .
Fe2 C1B C5B C4B -60.6(4) . .
C2B C1B C5B Fe2 60.7(4) . .
C3B C4B C5B C1B -1.0(7) . .
Fe2 C4B C5B C1B 61.1(4) . .
C3B C4B C5B Fe2 -62.1(4) . .
C6B Fe2 C5B C1B 35.2(5) . .
C7B Fe2 C5B C1B 125.7(4) . .
C4B Fe2 C5B C1B -117.9(6) . .
C2B Fe2 C5B C1B -38.3(4) . .
C3B Fe2 C5B C1B -80.3(4) . .
P1B Fe2 C5B C1B -149.8(3) . .
C6B Fe2 C5B C4B 153.1(4) . .
C7B Fe2 C5B C4B -116.3(4) . .
C1B Fe2 C5B C4B 117.9(6) . .
C2B Fe2 C5B C4B 79.6(4) . .
C3B Fe2 C5B C4B 37.6(4) . .
P1B Fe2 C5B C4B -31.8(5) . .
C6B Fe2 C7B O2B -146.6(5) . .
C4B Fe2 C7B O2B 46.0(6) . .
C5B Fe2 C7B O2B 81.5(5) . .
C1B Fe2 C7B O2B 113.6(5) . .
C2B Fe2 C7B O2B 107.2(6) . .
C3B Fe2 C7B O2B 43.2(7) . .
P1B Fe2 C7B O2B -53.0(5) . .
C6B Fe2 C7B C8B 34.8(5) . .
C4B Fe2 C7B C8B -132.6(5) . .
C5B Fe2 C7B C8B -97.1(5) . .
C1B Fe2 C7B C8B -65.0(5) . .
C2B Fe2 C7B C8B -71.4(7) . .
C3B Fe2 C7B C8B -135.5(5) . .
P1B Fe2 C7B C8B 128.4(5) . .
C15B P1B C9B C10B -62.9(5) . .
C21B P1B C9B C10B 43.0(5) . .
Fe2 P1B C9B C10B 172.2(4) . .
C15B P1B C9B C14B 118.1(4) . .
C21B P1B C9B C14B -136.1(4) . .
Fe2 P1B C9B C14B -6.8(5) . .
C14B C9B C10B C11B 2.5(8) . .
P1B C9B C10B C11B -176.6(4) . .
C9B C10B C11B C12B -1.2(8) . .
C10B C11B C12B C13B -1.0(9) . .
C11B C12B C13B C14B 2.0(10) . .
C10B C9B C14B C13B -1.5(8) . .
P1B C9B C14B C13B 177.5(4) . .
C12B C13B C14B C9B -0.7(9) . .
C9B P1B C15B C16B 157.7(4) . .
C21B P1B C15B C16B 52.9(4) . .
Fe2 P1B C15B C16B -75.6(4) . .
C9B P1B C15B C20B -26.6(5) . .
C21B P1B C15B C20B -131.4(4) . .
Fe2 P1B C15B C20B 100.2(4) . .
C16B C15B C20B C19B -1.6(7) . .
P1B C15B C20B C19B -177.5(4) . .
C15B C20B C19B C18B 1.1(8) . .
C20B C19B C18B C17B 0.6(8) . .
C19B C18B C17B C16B -1.8(8) . .
C18B C17B C16B C15B 1.3(8) . .
C20B C15B C16B C17B 0.4(7) . .
P1B C15B C16B C17B 176.4(4) . .
C15B P1B C21B C22B 168.2(3) . .
C9B P1B C21B C22B 61.6(4) . .
Fe2 P1B C21B C22B -66.4(4) . .
P1B C21B C22B C22B -171.8(4) . 5_566
