#------------------------------------------------------------------------------
#$Date: 2015-08-08 05:05:56 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153164 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/58/7035826.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_7035826
loop_
_publ_author_name
'Patel, Dipti'
'Wooles, Ashley'
'Cornish, Andrew D.'
'Steven, Lindsey'
'Davies, E. Stephen'
'Evans, David J.'
'McMaster, Jonathan'
'Lewis, William'
'Blake, Alexander J.'
'Liddle, Stephen T.'
_publ_section_title
;
 Synthesis and characterisation of halide, separated ion pair, and hydride
 cyclopentadienyl iron bis(diphenylphosphino)ethane derivatives.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14159
_journal_page_last               14177
_journal_paper_doi               10.1039/c5dt00704f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C52 H48 Br4 Fe2 P4, 2(C7 H8)'
_chemical_formula_sum            'C66 H64 Br4 Fe2 P4'
_chemical_formula_weight         1412.39
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-02-16
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7638(5)
_cell_length_b                   22.9601(5)
_cell_length_c                   14.2032(4)
_cell_measurement_reflns_used    8182
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      74.59
_cell_measurement_theta_min      3.66
_cell_volume                     6119.0(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega   80.00  113.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       43.9127   47.0000  132.0000 33

  2 omega  -24.00   50.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       43.9127  -57.0000  -30.0000 74

  3 omega  -21.00    5.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       43.9127  -38.0000  -30.0000 26

  4 omega   30.00   65.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       43.9127  -38.0000  -30.0000 35

  5 omega   75.00  110.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -95.0000  -90.0000 35

  6 omega   48.00   77.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000 -150.0000 29

  7 omega   38.00   69.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000  120.0000 31

  8 omega   33.00   69.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000 -180.0000 36

  9 omega   33.00   68.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000    0.0000 35

 10 omega   43.00   93.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -95.0000 -120.0000 50

 11 omega  130.00  156.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472    0.0000   90.0000 26

 12 omega   31.00  107.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472    0.0000   90.0000 76
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0234087000
_diffrn_orient_matrix_UB_12      0.0204201000
_diffrn_orient_matrix_UB_13      -0.0986208000
_diffrn_orient_matrix_UB_21      -0.0705588000
_diffrn_orient_matrix_UB_22      -0.0336297000
_diffrn_orient_matrix_UB_23      0.0111024000
_diffrn_orient_matrix_UB_31      -0.0349026000
_diffrn_orient_matrix_UB_32      0.0543089000
_diffrn_orient_matrix_UB_33      0.0438234000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16809
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         3.850
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.151
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.213
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.2748
_exptl_crystal_size_mid          0.1491
_exptl_crystal_size_min          0.0552
_refine_diff_density_max         2.099
_refine_diff_density_min         -1.980
_refine_diff_density_rms         0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.332
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5409
_refine_ls_number_restraints     519
_refine_ls_restrained_S_all      1.283
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_gt           0.1321
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+362.5271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3029
_refine_ls_wR_factor_ref         0.3037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5175
_reflns_number_total             5409
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00704f2.cif
_cod_data_source_block           IIa
_cod_depositor_comments
'Adding full bibliography for 7035824--7035849.cif.'
_cod_database_code               7035826
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C66 H64 Br4 Fe2 P4'
_chemical_oxdiff_usercomment
'LHSSLE #11048 IN FOMBLIN FILM ON MICROMOUNT FOR LHS/STL'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C26(H26A,H26B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
4.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Br1 Br 0.68423(7) 0.23699(7) 0.29418(11) 0.0186(4) Uani 1 1 d . U
Br2 Br 0.65198(9) 0.24376(10) 0.57939(12) 0.0370(5) Uani 1 1 d . U
Fe1 Fe 0.60497(11) 0.24130(10) 0.42447(15) 0.0124(5) Uani 1 1 d . U
P1 P 0.5248(2) 0.32544(16) 0.4038(3) 0.0225(8) Uani 1 1 d . U
P2 P 0.5183(2) 0.16372(16) 0.4051(3) 0.0201(8) Uani 1 1 d . U
C1 C 0.5706(8) 0.3953(7) 0.4018(14) 0.0258(17) Uani 1 1 d . U
C2 C 0.6437(8) 0.3969(7) 0.3927(13) 0.029(2) Uani 1 1 d . U
H2 H 0.6696 0.3613 0.3911 0.035 Uiso 1 1 calc R .
C3 C 0.6803(9) 0.4487(7) 0.3857(13) 0.031(2) Uani 1 1 d . U
H3 H 0.7307 0.4487 0.3804 0.037 Uiso 1 1 calc R .
C4 C 0.6427(9) 0.5011(8) 0.3867(14) 0.031(2) Uani 1 1 d . U
H4 H 0.6675 0.5371 0.3811 0.038 Uiso 1 1 calc R .
C5 C 0.5686(8) 0.5007(8) 0.3958(14) 0.030(2) Uani 1 1 d . U
H5 H 0.5428 0.5363 0.3960 0.036 Uiso 1 1 calc R .
C6 C 0.5327(9) 0.4481(7) 0.4047(14) 0.028(2) Uani 1 1 d . U
H6 H 0.4825 0.4477 0.4127 0.034 Uiso 1 1 calc R .
C7 C 0.4561(9) 0.3323(7) 0.4920(15) 0.0321(18) Uani 1 1 d . U
C8 C 0.3837(9) 0.3270(8) 0.4735(17) 0.038(2) Uani 1 1 d . U
H8 H 0.3663 0.3219 0.4112 0.046 Uiso 1 1 calc R .
C9 C 0.3355(10) 0.3294(8) 0.5541(16) 0.041(2) Uani 1 1 d . U
H9 H 0.2857 0.3265 0.5427 0.049 Uiso 1 1 calc R .
C10 C 0.3570(10) 0.3353(8) 0.6419(17) 0.042(2) Uani 1 1 d . U
H10 H 0.3238 0.3365 0.6923 0.050 Uiso 1 1 calc R .
C11 C 0.4279(9) 0.3397(8) 0.6584(17) 0.041(2) Uani 1 1 d . U
H11 H 0.4439 0.3454 0.7212 0.049 Uiso 1 1 calc R .
C12 C 0.4778(9) 0.3363(8) 0.5870(15) 0.036(2) Uani 1 1 d . U
H12 H 0.5271 0.3365 0.6019 0.044 Uiso 1 1 calc R .
C13 C 0.4754(8) 0.3287(6) 0.2915(13) 0.025(2) Uani 1 1 d . U
H13A H 0.4430 0.2947 0.2872 0.030 Uiso 1 1 calc R .
H13B H 0.4459 0.3644 0.2902 0.030 Uiso 1 1 calc R .
C14 C 0.4471(8) 0.1682(7) 0.4926(14) 0.0283(18) Uani 1 1 d . U
C15 C 0.3739(9) 0.1706(7) 0.4680(16) 0.034(2) Uani 1 1 d . U
H15 H 0.3604 0.1675 0.4037 0.040 Uiso 1 1 calc R .
C16 C 0.3233(9) 0.1773(7) 0.5340(15) 0.036(2) Uani 1 1 d . U
H16 H 0.2749 0.1804 0.5153 0.043 Uiso 1 1 calc R .
C17 C 0.3399(9) 0.1795(7) 0.6273(16) 0.037(2) Uani 1 1 d . U
H17 H 0.3035 0.1826 0.6736 0.044 Uiso 1 1 calc R .
C18 C 0.4141(9) 0.1772(7) 0.6541(16) 0.036(2) Uani 1 1 d . U
H18 H 0.4277 0.1798 0.7184 0.044 Uiso 1 1 calc R .
C19 C 0.4641(9) 0.1713(7) 0.5849(14) 0.032(2) Uani 1 1 d . U
H19 H 0.5130 0.1693 0.6023 0.039 Uiso 1 1 calc R .
C20 C 0.5522(8) 0.0903(7) 0.4143(13) 0.0236(17) Uani 1 1 d . U
C21 C 0.5115(9) 0.0412(7) 0.3815(13) 0.027(2) Uani 1 1 d . U
H21 H 0.4662 0.0471 0.3533 0.032 Uiso 1 1 calc R .
C22 C 0.5382(9) -0.0140(7) 0.3910(14) 0.030(2) Uani 1 1 d . U
H22 H 0.5105 -0.0464 0.3712 0.036 Uiso 1 1 calc R .
C23 C 0.6056(9) -0.0230(7) 0.4296(13) 0.030(2) Uani 1 1 d . U
H23 H 0.6243 -0.0614 0.4342 0.036 Uiso 1 1 calc R .
C24 C 0.6448(9) 0.0230(7) 0.4605(13) 0.029(2) Uani 1 1 d . U
H24 H 0.6901 0.0164 0.4886 0.035 Uiso 1 1 calc R .
C25 C 0.6195(8) 0.0794(7) 0.4515(13) 0.026(2) Uani 1 1 d . U
H25 H 0.6485 0.1111 0.4711 0.031 Uiso 1 1 calc R .
C26 C 0.4739(8) 0.1644(6) 0.2906(12) 0.022(2) Uani 1 1 d . U
H26A H 0.4428 0.1297 0.2856 0.026 Uiso 1 1 calc R .
H26B H 0.4433 0.1994 0.2862 0.026 Uiso 1 1 calc R .
C27 C 0.8613(11) -0.0576(9) 0.6348(16) 0.047(4) Uani 1 1 d . U
H27A H 0.9009 -0.0461 0.6759 0.070 Uiso 1 1 calc GR .
H27B H 0.8761 -0.0542 0.5689 0.070 Uiso 1 1 calc GR .
H27C H 0.8480 -0.0980 0.6483 0.070 Uiso 1 1 calc GR .
C28 C 0.7991(11) -0.0188(9) 0.6522(16) 0.046(3) Uani 1 1 d . U
C29 C 0.8005(11) 0.0382(9) 0.6375(16) 0.047(3) Uani 1 1 d . U
H29 H 0.8425 0.0552 0.6121 0.056 Uiso 1 1 calc R .
C30 C 0.7408(11) 0.0753(10) 0.6583(16) 0.048(3) Uani 1 1 d . U
H30 H 0.7431 0.1160 0.6465 0.057 Uiso 1 1 calc R .
C31 C 0.6825(12) 0.0514(9) 0.6943(16) 0.048(3) Uani 1 1 d . U
H31 H 0.6417 0.0749 0.7056 0.058 Uiso 1 1 calc R .
C32 C 0.6806(11) -0.0086(9) 0.7161(16) 0.047(3) Uani 1 1 d . U
H32 H 0.6395 -0.0243 0.7459 0.057 Uiso 1 1 calc R .
C33 C 0.7358(11) -0.0445(10) 0.6956(16) 0.046(3) Uani 1 1 d . U
H33 H 0.7335 -0.0850 0.7090 0.056 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'
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7 13 -1 0.0939 7.0006 12.9998 -1.0002 0.2002 -0.9422 0.4178
-6 -13 1 0.0564 -6.0006 -12.9998 1.0002 -0.2236 0.8717 -0.4527
-9 8 4 0.0463 -9.0001 8.0000 4.0000 -0.0204 0.4104 0.9239
10 -5 -4 0.1934 10.0002 -5.0001 -4.0000 0.0583 -0.5819 -0.7959
-3 0 -9 0.0306 -2.9996 0.0001 -9.0002 0.9578 0.1117 -0.2897
3 0 9 0.0246 2.9996 -0.0001 9.0002 -0.9578 -0.1117 0.2897
1 15 1 0.0646 1.0005 14.9999 0.9999 0.1843 -0.5639 0.8235
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
Br1 Fe1 P1 108.76(14) .
Br1 Fe1 P2 107.47(14) .
Br2 Fe1 Br1 119.40(10) .
Br2 Fe1 P1 108.61(15) .
Br2 Fe1 P2 111.83(14) .
P2 Fe1 P1 98.78(14) .
C1 P1 Fe1 113.8(5) .
C1 P1 C13 100.9(8) .
C7 P1 Fe1 114.9(7) .
C7 P1 C1 105.8(8) .
C7 P1 C13 103.8(8) .
C13 P1 Fe1 116.1(5) .
C14 P2 Fe1 111.8(6) .
C20 P2 Fe1 116.2(5) .
C20 P2 C14 105.1(7) .
C20 P2 C26 103.4(8) .
C26 P2 Fe1 113.6(5) .
C26 P2 C14 105.7(8) .
C2 C1 P1 119.7(12) .
C2 C1 C6 118.9(15) .
C6 C1 P1 121.3(12) .
C1 C2 H2 119.1 .
C3 C2 C1 121.7(16) .
C3 C2 H2 119.1 .
C2 C3 H3 120.2 .
C2 C3 C4 119.6(15) .
C4 C3 H3 120.2 .
C3 C4 H4 120.1 .
C3 C4 C5 119.8(16) .
C5 C4 H4 120.1 .
C4 C5 H5 120.1 .
C6 C5 C4 119.8(16) .
C6 C5 H5 120.1 .
C1 C6 H6 119.9 .
C5 C6 C1 120.1(15) .
C5 C6 H6 119.9 .
C8 C7 P1 124.0(17) .
C8 C7 C12 117.9(18) .
C12 C7 P1 117.6(13) .
C7 C8 H8 121.5 .
C7 C8 C9 117(2) .
C9 C8 H8 121.5 .
C8 C9 H9 118.1 .
C10 C9 C8 123.7(18) .
C10 C9 H9 118.1 .
C9 C10 H10 120.9 .
C9 C10 C11 118(2) .
C11 C10 H10 120.9 .
C10 C11 H11 118.9 .
C10 C11 C12 122(2) .
C12 C11 H11 118.9 .
C7 C12 H12 119.7 .
C11 C12 C7 120.7(17) .
C11 C12 H12 119.7 .
P1 C13 H13A 109.3 .
P1 C13 H13B 109.3 .
C13 C13 P1 111.8(14) 4_655
C13 C13 H13A 109.3 4_655
C13 C13 H13B 109.3 4_655
H13A C13 H13B 107.9 .
C15 C14 P2 122.8(16) .
C19 C14 P2 119.3(13) .
C19 C14 C15 117.8(18) .
C14 C15 H15 119.4 .
C16 C15 C14 121(2) .
C16 C15 H15 119.4 .
C15 C16 H16 119.3 .
C15 C16 C17 121.5(18) .
C17 C16 H16 119.3 .
C16 C17 H17 120.8 .
C16 C17 C18 118.4(19) .
C18 C17 H17 120.8 .
C17 C18 H18 120.8 .
C19 C18 C17 118(2) .
C19 C18 H18 120.8 .
C14 C19 C18 122.7(18) .
C14 C19 H19 118.6 .
C18 C19 H19 118.6 .
C21 C20 P2 121.4(12) .
C25 C20 P2 121.0(12) .
C25 C20 C21 117.6(14) .
C20 C21 H21 120.0 .
C22 C21 C20 120.0(16) .
C22 C21 H21 120.0 .
C21 C22 H22 119.8 .
C21 C22 C23 120.5(17) .
C23 C22 H22 119.8 .
C22 C23 H23 119.9 .
C24 C23 C22 120.2(16) .
C24 C23 H23 119.9 .
C23 C24 H24 119.6 .
C23 C24 C25 120.7(16) .
C25 C24 H24 119.6 .
C20 C25 H25 119.5 .
C24 C25 C20 121.0(16) .
C24 C25 H25 119.5 .
P2 C26 H26A 109.1 .
P2 C26 H26B 109.1 .
C26 C26 P2 112.5(13) 4_655
C26 C26 H26A 109.1 4_655
C26 C26 H26B 109.1 4_655
H26A C26 H26B 107.8 .
H27A C27 H27B 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
C28 C27 H27A 109.5 .
C28 C27 H27B 109.5 .
C28 C27 H27C 109.5 .
C29 C28 C27 123(2) .
C29 C28 C33 119(2) .
C33 C28 C27 117.8(19) .
C28 C29 H29 118.7 .
C28 C29 C30 123(2) .
C30 C29 H29 118.7 .
C29 C30 H30 120.8 .
C31 C30 C29 118(2) .
C31 C30 H30 120.8 .
C30 C31 H31 119.7 .
C30 C31 C32 121(2) .
C32 C31 H31 119.7 .
C31 C32 H32 119.2 .
C33 C32 C31 122(2) .
C33 C32 H32 119.2 .
C28 C33 H33 121.1 .
C32 C33 C28 118(2) .
C32 C33 H33 121.1 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Fe1 2.376(3) .
Br2 Fe1 2.371(3) .
Fe1 P1 2.466(4) .
Fe1 P2 2.427(4) .
P1 C1 1.820(16) .
P1 C7 1.804(18) .
P1 C13 1.845(18) .
P2 C14 1.829(18) .
P2 C20 1.805(15) .
P2 C26 1.827(16) .
C1 C2 1.38(2) .
C1 C6 1.41(2) .
C2 H2 0.9500 .
C2 C3 1.38(2) .
C3 H3 0.9500 .
C3 C4 1.40(2) .
C4 H4 0.9500 .
C4 C5 1.40(2) .
C5 H5 0.9500 .
C5 C6 1.39(2) .
C6 H6 0.9500 .
C7 C8 1.39(2) .
C7 C12 1.41(3) .
C8 H8 0.9500 .
C8 C9 1.46(3) .
C9 H9 0.9500 .
C9 C10 1.32(3) .
C10 H10 0.9500 .
C10 C11 1.35(3) .
C11 H11 0.9500 .
C11 C12 1.38(3) .
C12 H12 0.9500 .
C13 C13 1.50(3) 4_655
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.42(2) .
C14 C19 1.35(3) .
C15 H15 0.9500 .
C15 C16 1.34(3) .
C16 H16 0.9500 .
C16 C17 1.36(3) .
C17 H17 0.9500 .
C17 C18 1.44(3) .
C18 H18 0.9500 .
C18 C19 1.37(3) .
C19 H19 0.9500 .
C20 C21 1.44(2) .
C20 C25 1.39(2) .
C21 H21 0.9500 .
C21 C22 1.37(2) .
C22 H22 0.9500 .
C22 C23 1.39(2) .
C23 H23 0.9500 .
C23 C24 1.36(2) .
C24 H24 0.9500 .
C24 C25 1.39(2) .
C25 H25 0.9500 .
C26 C26 1.51(3) 4_655
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C27 C28 1.49(3) .
C28 C29 1.33(3) .
C28 C33 1.46(3) .
C29 H29 0.9500 .
C29 C30 1.44(3) .
C30 H30 0.9500 .
C30 C31 1.33(3) .
C31 H31 0.9500 .
C31 C32 1.41(3) .
C32 H32 0.9500 .
C32 C33 1.36(3) .
C33 H33 0.9500 .
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
Fe1 P1 C1 C2 12.8(19) .
Fe1 P1 C1 C6 -170.4(14) .
Fe1 P1 C7 C8 -114.7(16) .
Fe1 P1 C7 C12 57.3(15) .
Fe1 P1 C13 C13 -57.7(4) 4_655
Fe1 P2 C14 C15 124.8(13) .
Fe1 P2 C14 C19 -52.8(15) .
Fe1 P2 C20 C21 -164.2(12) .
Fe1 P2 C20 C25 14.3(17) .
Fe1 P2 C26 C26 53.8(4) 4_655
P1 C1 C2 C3 176.4(15) .
P1 C1 C6 C5 -175.0(15) .
P1 C7 C8 C9 175.5(14) .
P1 C7 C12 C11 -177.9(14) .
P2 C14 C15 C16 -176.1(13) .
P2 C14 C19 C18 177.1(13) .
P2 C20 C21 C22 -178.8(14) .
P2 C20 C25 C24 178.6(14) .
C1 P1 C7 C8 118.9(16) .
C1 P1 C7 C12 -69.1(16) .
C1 P1 C13 C13 65.8(6) 4_655
C1 C2 C3 C4 -1(3) .
C2 C1 C6 C5 2(3) .
C2 C3 C4 C5 1(3) .
C3 C4 C5 C6 0(3) .
C4 C5 C6 C1 -2(3) .
C6 C1 C2 C3 0(3) .
C7 P1 C1 C2 139.9(17) .
C7 P1 C1 C6 -43.3(18) .
C7 P1 C13 C13 175.2(6) 4_655
C7 C8 C9 C10 -1(3) .
C8 C7 C12 C11 -5(3) .
C8 C9 C10 C11 0(3) .
C9 C10 C11 C12 -2(3) .
C10 C11 C12 C7 5(3) .
C12 C7 C8 C9 4(3) .
C13 P1 C1 C2 -112.3(17) .
C13 P1 C1 C6 64.5(17) .
C13 P1 C7 C8 13.2(18) .
C13 P1 C7 C12 -174.8(14) .
C14 P2 C20 C21 71.6(16) .
C14 P2 C20 C25 -109.8(15) .
C14 P2 C26 C26 176.7(5) 4_655
C14 C15 C16 C17 -3(3) .
C15 C14 C19 C18 -1(3) .
C15 C16 C17 C18 3(3) .
C16 C17 C18 C19 -2(3) .
C17 C18 C19 C14 1(3) .
C19 C14 C15 C16 2(3) .
C20 P2 C14 C15 -108.3(15) .
C20 P2 C14 C19 74.1(15) .
C20 P2 C26 C26 -73.1(6) 4_655
C20 C21 C22 C23 -2(3) .
C21 C20 C25 C24 -3(3) .
C21 C22 C23 C24 2(3) .
C22 C23 C24 C25 -2(3) .
C23 C24 C25 C20 3(3) .
C25 C20 C21 C22 3(3) .
C26 P2 C14 C15 0.7(16) .
C26 P2 C14 C19 -176.9(14) .
C26 P2 C20 C21 -39.0(16) .
C26 P2 C20 C25 139.5(14) .
C27 C28 C29 C30 -177(2) .
C27 C28 C33 C32 177(2) .
C28 C29 C30 C31 1(4) .
C29 C28 C33 C32 2(3) .
C29 C30 C31 C32 3(3) .
C30 C31 C32 C33 -4(4) .
C31 C32 C33 C28 2(3) .
C33 C28 C29 C30 -3(3) .
