#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:17:12 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178807 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/61/4106162.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_4106162
loop_
_publ_author_name
'Balz Dudle'
'Kunjanpillai Rajesh'
'Olivier Blacque'
'Heinz Berke'
_publ_contact_author             'Dr. Blacque, Olivier'
_publ_contact_author_email       oblacque@aci.uzh.ch
_publ_contact_author_fax         '+41 44 63 54 681'
_publ_contact_author_phone       '+41 44 63 54 651'
_publ_section_title
;
 Rhenium in Homogeneous Catalysis: [ReBrH(NO)(labile
 ligand)(large-bite-angle diphosphine)] Complexes as Highly Active
 Catalysts in Olefin Hydrogenations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8168
_journal_page_last               8178
_journal_paper_doi               10.1021/ja107245k
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C44 H74 Br2 Fe2 N2 O2 P4 Re2, 3(C6 H6)'
_chemical_formula_sum            'C62 H92 Br2 Fe2 N2 O2 P4 Re2'
_chemical_formula_weight         1665.18
_chemical_name_systematic
'Bis[(μ₂-hydrido)-bromo-(1,1'-bis(diisopropylphosphino)ferrocene-P,P')-nitrosyl-rhenium(I) benzene solvate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.118(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1375(2)
_cell_length_b                   14.8890(2)
_cell_length_c                   17.7830(2)
_cell_measurement_reflns_used    27995
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32.6367
_cell_measurement_theta_min      2.3043
_cell_volume                     3181.46(8)
_computing_cell_refinement
' CrysAlisPro Software, Oxford Diffraction Ltd., Version 1.171.32'
_computing_data_collection
' CrysAlisPro Software, Oxford Diffraction Ltd., Version 1.171.32'
_computing_data_reduction
' CrysAlisPro Software, Oxford Diffraction Ltd., Version 1.171.32'
_computing_molecular_graphics
; ORTEP-3 for Windows, Version 2.01.
  Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
;
_computing_publication_material
; WinGX -- An integrated system of Windows programs for the solution,
 refinment and analysis of single crystal X-ray diffraction data,
 Version 1.80.00.
 Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.
 SHELXL97. Program for crystal structure refinement.
 Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
 PLATON for Windows, Version 1.12.
 Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13. 
;
_computing_structure_refinement
; SHELXL97. Program for crystal structure refinement.
  Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_solution
; SHELXS97. Program for Crystal Structure solution.
  Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.  
;
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
; Oxford Diffraction (2007). Oxford Diffraction Ltd., 
Xcalibur CCD system
;
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            45003
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  35
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    5.639
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
R.C. Clark and J.S. Reid, Acta Cryst. 1995, A51, 887-897
implemented in the CrysAlis Software system, Oxford Diffraction Ltd.,
Version 1.171.32.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.562
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         6493
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0357P)²+41.9240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1170
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                5584
_reflns_number_total             6493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107245k_si_002_5.cif
_cod_data_source_block           9b
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4106162
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.6563(6) 0.1075(6) 0.7671(4) 0.0238(17) Uani 1 1 d .
C2 C 0.6256(7) 0.1837(6) 0.7194(5) 0.0299(19) Uani 1 1 d .
H2 H 0.5995 0.2395 0.7358 0.036 Uiso 1 1 calc R
C3 C 0.6404(8) 0.1622(7) 0.6440(5) 0.039(2) Uani 1 1 d .
H3 H 0.6262 0.2010 0.6013 0.047 Uiso 1 1 calc R
C4 C 0.6794(7) 0.0743(8) 0.6435(5) 0.039(2) Uani 1 1 d .
H4 H 0.6978 0.0432 0.6003 0.047 Uiso 1 1 calc R
C5 C 0.6872(7) 0.0390(6) 0.7178(5) 0.0299(18) Uani 1 1 d .
H5 H 0.7092 -0.0204 0.7325 0.036 Uiso 1 1 calc R
C6 C 0.3871(6) 0.0555(6) 0.7262(4) 0.0248(17) Uani 1 1 d .
C7 C 0.4239(7) -0.0255(5) 0.6946(5) 0.0256(17) Uani 1 1 d .
H7 H 0.4425 -0.0800 0.7211 0.031 Uiso 1 1 calc R
C8 C 0.4276(7) -0.0097(7) 0.6161(5) 0.034(2) Uani 1 1 d .
H8 H 0.4498 -0.0524 0.5815 0.041 Uiso 1 1 calc R
C9 C 0.3937(7) 0.0780(6) 0.5979(5) 0.0308(19) Uani 1 1 d .
H9 H 0.3890 0.1047 0.5491 0.037 Uiso 1 1 calc R
C10 C 0.3671(7) 0.1210(6) 0.6647(5) 0.0297(19) Uani 1 1 d .
H10 H 0.3413 0.1809 0.6684 0.036 Uiso 1 1 calc R
C11 C 0.7052(7) 0.2190(5) 0.8992(5) 0.0269(18) Uani 1 1 d .
H11 H 0.6347 0.2546 0.8901 0.032 Uiso 1 1 calc R
C12 C 0.7882(8) 0.2687(6) 0.8574(6) 0.037(2) Uani 1 1 d .
H12A H 0.7770 0.3336 0.8615 0.055 Uiso 1 1 calc R
H12B H 0.7768 0.2512 0.8037 0.055 Uiso 1 1 calc R
H12C H 0.8642 0.2532 0.8800 0.055 Uiso 1 1 calc R
C13 C 0.7452(9) 0.2248(7) 0.9856(5) 0.040(2) Uani 1 1 d .
H13A H 0.8208 0.2005 0.9967 0.060 Uiso 1 1 calc R
H13B H 0.6951 0.1900 1.0130 0.060 Uiso 1 1 calc R
H13C H 0.7452 0.2877 1.0019 0.060 Uiso 1 1 calc R
C14 C 0.7940(7) 0.0304(6) 0.8906(5) 0.0268(18) Uani 1 1 d .
H14 H 0.7763 -0.0251 0.8596 0.032 Uiso 1 1 calc R
C15 C 0.8984(7) 0.0672(7) 0.8643(6) 0.039(2) Uani 1 1 d .
H15A H 0.9239 0.1201 0.8947 0.059 Uiso 1 1 calc R
H15B H 0.8822 0.0842 0.8106 0.059 Uiso 1 1 calc R
H15C H 0.9566 0.0211 0.8705 0.059 Uiso 1 1 calc R
C16 C 0.8202(8) -0.0033(7) 0.9722(5) 0.037(2) Uani 1 1 d .
H16A H 0.8881 -0.0397 0.9775 0.056 Uiso 1 1 calc R
H16B H 0.7581 -0.0400 0.9846 0.056 Uiso 1 1 calc R
H16C H 0.8311 0.0480 1.0069 0.056 Uiso 1 1 calc R
C17 C 0.3032(7) 0.1892(6) 0.8208(5) 0.0282(18) Uani 1 1 d .
H17 H 0.2478 0.1918 0.7735 0.034 Uiso 1 1 calc R
C18 C 0.3880(8) 0.2654(6) 0.8145(5) 0.0317(19) Uani 1 1 d .
H18A H 0.3481 0.3215 0.8007 0.048 Uiso 1 1 calc R
H18B H 0.4341 0.2500 0.7753 0.048 Uiso 1 1 calc R
H18C H 0.4356 0.2729 0.8634 0.048 Uiso 1 1 calc R
C19 C 0.2381(8) 0.2072(7) 0.8879(6) 0.040(2) Uani 1 1 d .
H19A H 0.2872 0.1977 0.9359 0.060 Uiso 1 1 calc R
H19B H 0.1746 0.1661 0.8849 0.060 Uiso 1 1 calc R
H19C H 0.2112 0.2694 0.8855 0.060 Uiso 1 1 calc R
C20 C 0.2392(7) 0.0049(6) 0.8282(5) 0.0271(18) Uani 1 1 d .
H20 H 0.2098 0.0218 0.8760 0.032 Uiso 1 1 calc R
C21 C 0.2639(8) -0.0946(6) 0.8334(6) 0.036(2) Uani 1 1 d .
H21A H 0.1970 -0.1272 0.8428 0.054 Uiso 1 1 calc R
H21B H 0.3240 -0.1058 0.8752 0.054 Uiso 1 1 calc R
H21C H 0.2866 -0.1154 0.7856 0.054 Uiso 1 1 calc R
C22 C 0.1462(7) 0.0242(7) 0.7627(5) 0.036(2) Uani 1 1 d .
H22A H 0.1733 0.0128 0.7143 0.054 Uiso 1 1 calc R
H22B H 0.1232 0.0871 0.7649 0.054 Uiso 1 1 calc R
H22C H 0.0825 -0.0150 0.7671 0.054 Uiso 1 1 calc R
C23 C 0.1397(10) 0.2965(7) 0.6414(8) 0.057(3) Uani 1 1 d .
H23 H 0.2058 0.3235 0.6292 0.068 Uiso 1 1 calc R
C24 C 0.0996(9) 0.3211(8) 0.7079(8) 0.055(3) Uani 1 1 d .
H24 H 0.1368 0.3655 0.7404 0.066 Uiso 1 1 calc R
C25 C 0.0054(9) 0.2801(7) 0.7255(7) 0.048(3) Uani 1 1 d .
H25 H -0.0223 0.2945 0.7714 0.058 Uiso 1 1 calc R
C26 C -0.0480(8) 0.2188(7) 0.6770(7) 0.049(3) Uani 1 1 d .
H26 H -0.1143 0.1916 0.6888 0.059 Uiso 1 1 calc R
C27 C -0.0081(10) 0.1954(8) 0.6116(7) 0.054(3) Uani 1 1 d .
H27 H -0.0461 0.1517 0.5786 0.065 Uiso 1 1 calc R
C28 C 0.0863(12) 0.2347(8) 0.5935(8) 0.062(3) Uani 1 1 d .
H28 H 0.1142 0.2189 0.5480 0.074 Uiso 1 1 calc R
C29 C 0.0925(10) 0.0358(7) 0.4758(7) 0.049(3) Uani 1 1 d .
H29 H 0.1565 0.0610 0.4588 0.058 Uiso 1 1 calc R
C30 C 0.1028(10) -0.0098(8) 0.5436(7) 0.054(3) Uani 1 1 d .
H30 H 0.1738 -0.0166 0.5732 0.064 Uiso 1 1 calc R
C31 C 0.0113(10) -0.0451(8) 0.5681(7) 0.054(3) Uani 1 1 d .
H31 H 0.0180 -0.0762 0.6152 0.064 Uiso 1 1 calc R
P1 P 0.66575(17) 0.10109(14) 0.87067(11) 0.0204(4) Uani 1 1 d .
P2 P 0.36584(17) 0.07463(14) 0.82448(11) 0.0203(4) Uani 1 1 d .
Fe1 Fe 0.52878(10) 0.07796(8) 0.68084(6) 0.0243(3) Uani 1 1 d .
Re1 Re 0.50940(2) 0.047878(19) 0.931905(16) 0.01648(10) Uani 1 1 d .
N1 N 0.4908(6) 0.1554(4) 0.9684(4) 0.0210(13) Uani 1 1 d .
O1 O 0.4858(5) 0.2300(4) 0.9908(4) 0.0317(14) Uani 1 1 d .
Br1 Br 0.55847(7) -0.10176(5) 0.86850(4) 0.02372(18) Uani 1 1 d .
H H 0.617(6) 0.004(5) 1.015(4) 0.015(19) Uiso 1 1 d .
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'
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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
C5 C1 C2 105.6(7) . .
C5 C1 P1 126.6(7) . .
C2 C1 P1 127.6(7) . .
C5 C1 Fe1 68.0(5) . .
C2 C1 Fe1 67.9(5) . .
P1 C1 Fe1 132.0(4) . .
C3 C2 C1 109.0(8) . .
C3 C2 Fe1 69.4(5) . .
C1 C2 Fe1 71.1(5) . .
C3 C2 H2 125.5 . .
C1 C2 H2 125.5 . .
Fe1 C2 H2 125.6 . .
C4 C3 C2 108.0(8) . .
C4 C3 Fe1 70.3(5) . .
C2 C3 Fe1 69.7(5) . .
C4 C3 H3 126.0 . .
C2 C3 H3 126.0 . .
Fe1 C3 H3 125.6 . .
C3 C4 C5 108.7(8) . .
C3 C4 Fe1 69.5(5) . .
C5 C4 Fe1 69.4(5) . .
C3 C4 H4 125.7 . .
C5 C4 H4 125.7 . .
Fe1 C4 H4 127.0 . .
C4 C5 C1 108.7(8) . .
C4 C5 Fe1 69.9(5) . .
C1 C5 Fe1 71.1(5) . .
C4 C5 H5 125.6 . .
C1 C5 H5 125.6 . .
Fe1 C5 H5 125.0 . .
C7 C6 C10 107.2(7) . .
C7 C6 P2 127.1(6) . .
C10 C6 P2 125.6(7) . .
C7 C6 Fe1 69.7(5) . .
C10 C6 Fe1 69.6(5) . .
P2 C6 Fe1 126.7(4) . .
C8 C7 C6 107.6(8) . .
C8 C7 Fe1 69.5(5) . .
C6 C7 Fe1 69.1(4) . .
C8 C7 H7 126.2 . .
C6 C7 H7 126.2 . .
Fe1 C7 H7 126.7 . .
C9 C8 C7 109.5(8) . .
C9 C8 Fe1 70.4(5) . .
C7 C8 Fe1 69.6(5) . .
C9 C8 H8 125.3 . .
C7 C8 H8 125.3 . .
Fe1 C8 H8 126.3 . .
C8 C9 C10 108.8(8) . .
C8 C9 Fe1 69.6(5) . .
C10 C9 Fe1 69.7(5) . .
C8 C9 H9 125.6 . .
C10 C9 H9 125.6 . .
Fe1 C9 H9 126.7 . .
C9 C10 C6 106.9(8) . .
C9 C10 Fe1 69.6(5) . .
C6 C10 Fe1 68.3(4) . .
C9 C10 H10 126.6 . .
C6 C10 H10 126.6 . .
Fe1 C10 H10 127.1 . .
C12 C11 C13 108.7(7) . .
C12 C11 P1 119.0(6) . .
C13 C11 P1 110.8(6) . .
C12 C11 H11 105.8 . .
C13 C11 H11 105.8 . .
P1 C11 H11 105.8 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 C16 110.0(7) . .
C15 C14 P1 116.6(6) . .
C16 C14 P1 114.9(6) . .
C15 C14 H14 104.6 . .
C16 C14 H14 104.6 . .
P1 C14 H14 104.6 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C19 C17 C18 110.3(8) . .
C19 C17 P2 112.5(6) . .
C18 C17 P2 113.7(6) . .
C19 C17 H17 106.6 . .
C18 C17 H17 106.6 . .
P2 C17 H17 106.6 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C22 110.4(8) . .
C21 C20 P2 113.0(6) . .
C22 C20 P2 113.1(6) . .
C21 C20 H20 106.6 . .
C22 C20 H20 106.6 . .
P2 C20 H20 106.6 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C28 C23 C24 121.3(11) . .
C28 C23 H23 119.3 . .
C24 C23 H23 119.3 . .
C25 C24 C23 118.7(11) . .
C25 C24 H24 120.6 . .
C23 C24 H24 120.6 . .
C26 C25 C24 119.5(12) . .
C26 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
C25 C26 C27 121.2(11) . .
C25 C26 H26 119.4 . .
C27 C26 H26 119.4 . .
C28 C27 C26 120.1(11) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C23 C28 C27 119.1(13) . .
C23 C28 H28 120.5 . .
C27 C28 H28 120.5 . .
C30 C29 C31 120.3(11) . 3_556
C30 C29 H29 119.9 . .
C31 C29 H29 119.9 3_556 .
C31 C30 C29 119.8(11) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C30 C31 C29 119.9(11) . 3_556
C30 C31 H31 120.1 . .
C29 C31 H31 120.1 3_556 .
C1 P1 C11 101.6(4) . .
C1 P1 C14 98.7(4) . .
C11 P1 C14 107.6(4) . .
C1 P1 Re1 121.4(3) . .
C11 P1 Re1 111.6(3) . .
C14 P1 Re1 114.2(3) . .
C6 P2 C20 100.1(4) . .
C6 P2 C17 102.8(4) . .
C20 P2 C17 100.2(4) . .
C6 P2 Re1 123.0(3) . .
C20 P2 Re1 112.6(3) . .
C17 P2 Re1 114.9(3) . .
C3 Fe1 C2 40.9(4) . .
C3 Fe1 C5 68.5(4) . .
C2 Fe1 C5 68.5(4) . .
C3 Fe1 C6 151.1(4) . .
C2 Fe1 C6 118.5(3) . .
C5 Fe1 C6 130.0(3) . .
C3 Fe1 C4 40.2(4) . .
C2 Fe1 C4 68.0(4) . .
C5 Fe1 C4 40.7(4) . .
C6 Fe1 C4 168.0(4) . .
C3 Fe1 C8 126.4(4) . .
C2 Fe1 C8 164.9(4) . .
C5 Fe1 C8 118.0(4) . .
C6 Fe1 C8 69.0(3) . .
C4 Fe1 C8 107.2(4) . .
C3 Fe1 C7 165.4(4) . .
C2 Fe1 C7 153.0(3) . .
C5 Fe1 C7 109.0(4) . .
C6 Fe1 C7 41.2(3) . .
C4 Fe1 C7 128.7(4) . .
C8 Fe1 C7 40.9(3) . .
C3 Fe1 C9 105.8(4) . .
C2 Fe1 C9 127.7(4) . .
C5 Fe1 C9 149.5(4) . .
C6 Fe1 C9 69.4(3) . .
C4 Fe1 C9 115.5(4) . .
C8 Fe1 C9 40.0(4) . .
C7 Fe1 C9 68.6(4) . .
C3 Fe1 C10 115.7(4) . .
C2 Fe1 C10 107.6(4) . .
C5 Fe1 C10 169.3(3) . .
C6 Fe1 C10 42.0(3) . .
C4 Fe1 C10 148.4(4) . .
C8 Fe1 C10 68.4(4) . .
C7 Fe1 C10 69.5(4) . .
C9 Fe1 C10 40.8(3) . .
C3 Fe1 C1 69.1(3) . .
C2 Fe1 C1 41.0(3) . .
C5 Fe1 C1 40.9(3) . .
C6 Fe1 C1 109.1(3) . .
C4 Fe1 C1 68.6(3) . .
C8 Fe1 C1 152.3(4) . .
C7 Fe1 C1 119.2(3) . .
C9 Fe1 C1 167.3(4) . .
C10 Fe1 C1 129.8(3) . .
N1 Re1 P2 91.5(2) . .
N1 Re1 P1 91.0(2) . .
P2 Re1 P1 96.43(7) . .
N1 Re1 Br1 172.1(2) . .
P2 Re1 Br1 88.98(5) . .
P1 Re1 Br1 81.10(5) . .
N1 Re1 Re1 96.5(2) . 3_657
P2 Re1 Re1 128.04(5) . 3_657
P1 Re1 Re1 134.46(5) . 3_657
Br1 Re1 Re1 89.46(2) . 3_657
N1 Re1 H 98(2) . .
P2 Re1 H 170(2) . .
P1 Re1 H 88(2) . .
Br1 Re1 H 83(2) . .
Re1 Re1 H 46(2) 3_657 .
O1 N1 Re1 174.8(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.430(12) .
C1 C2 1.434(12) .
C1 P1 1.831(8) .
C1 Fe1 2.067(8) .
C2 C3 1.413(13) .
C2 Fe1 2.025(9) .
C2 H2 0.9500 .
C3 C4 1.393(15) .
C3 Fe1 2.022(9) .
C3 H3 0.9500 .
C4 C5 1.413(13) .
C4 Fe1 2.032(9) .
C4 H4 0.9500 .
C5 Fe1 2.026(9) .
C5 H5 0.9500 .
C6 C7 1.429(11) .
C6 C10 1.461(12) .
C6 P2 1.824(8) .
C6 Fe1 2.028(8) .
C7 C8 1.422(12) .
C7 Fe1 2.035(8) .
C7 H7 0.9500 .
C8 C9 1.394(14) .
C8 Fe1 2.034(9) .
C8 H8 0.9500 .
C9 C10 1.425(12) .
C9 Fe1 2.044(8) .
C9 H9 0.9500 .
C10 Fe1 2.046(8) .
C10 H10 0.9500 .
C11 C12 1.526(11) .
C11 C13 1.547(12) .
C11 P1 1.870(8) .
C11 H11 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.514(12) .
C14 C16 1.526(12) .
C14 P1 1.871(8) .
C14 H14 1.0000 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C19 1.545(12) .
C17 C18 1.546(12) .
C17 P2 1.865(8) .
C17 H17 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.512(13) .
C20 C22 1.530(12) .
C20 P2 1.864(8) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C28 1.355(18) .
C23 C24 1.390(18) .
C23 H23 0.9500 .
C24 C25 1.372(16) .
C24 H24 0.9500 .
C25 C26 1.356(16) .
C25 H25 0.9500 .
C26 C27 1.368(17) .
C26 H26 0.9500 .
C27 C28 1.365(17) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.373(16) .
C29 C31 1.393(16) 3_556
C29 H29 0.9500 .
C30 C31 1.355(17) .
C30 H30 0.9500 .
C31 C29 1.393(16) 3_556
C31 H31 0.9500 .
P1 Re1 2.449(2) .
P2 Re1 2.430(2) .
Re1 N1 1.754(6) .
Re1 Br1 2.6037(8) .
Re1 Re1 2.8471(6) 3_657
Re1 H 1.95(8) .
N1 O1 1.184(8) .
