#------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/93/4319355.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_4319355
loop_
_publ_author_name
'Otto Knoesen'
'Philippus L. Wessels'
'Helmar Görls'
'Simon Lotz'
_publ_contact_author
;
                Lotz, Simon
                Department of Chemistry
                University of Pretoria
                0002 Pretoria
                South Africa
;
_publ_contact_author_email       'slotz@nsnper1.up.ac.za '
_publ_contact_author_fax         'Int + 27 - 12 3625297 '
_publ_contact_author_phone       'Int + 27 - 12 4202800 '
_publ_section_title
;
 Structures of a Tetradentate Ferrocenyl Ligand and Its Oxorhenium(V)
 Complex in Solution and in the Solid State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1199
_journal_page_last               1205
_journal_paper_doi               10.1021/ic000746y
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C48 H53 F6 Fe2 N2 O3 P2 Re'
_chemical_formula_weight         1179.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           161
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   28.7628(3)
_cell_length_b                   28.7628(3)
_cell_length_c                   33.2935(7)
_cell_measurement_temperature    293(2)
_cell_volume                     23853.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20832
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    2.938
_exptl_absorpt_correction_T_max  0.4533
_exptl_absorpt_correction_T_min  0.4262
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10620
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.600
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.427(8)
_refine_ls_extinction_coef       0.00016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         6594
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0799P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                6343
_reflns_number_total             6594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000746y_2.cif
_cod_data_source_block           fo649
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               4319355
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'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'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'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'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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_assembly
_atom_site_disorder_group
Re Re -0.263892(10) 0.645884(10) 1.166719(9) 0.03721(13) Uani 1 1 d . . .
Fe1 Fe -0.35663(5) 0.75568(5) 1.05479(4) 0.0553(3) Uani 1 1 d . . .
Fe2 Fe -0.33382(5) 0.47383(6) 1.02636(4) 0.0635(3) Uani 1 1 d . . .
P1 P -0.27182(7) 0.58114(7) 1.21884(6) 0.0393(4) Uani 1 1 d . . .
O1 O -0.2545(2) 0.6947(2) 1.20946(18) 0.0503(13) Uani 1 1 d . . .
O2 O -0.1869(2) 0.6769(2) 1.16543(17) 0.0454(12) Uani 1 1 d . . .
O3 O -0.33112(18) 0.6061(2) 1.15713(16) 0.0441(11) Uani 1 1 d . . .
N1 N -0.2529(3) 0.7117(3) 1.1282(2) 0.0460(14) Uani 1 1 d . . .
N2 N -0.2472(2) 0.6159(2) 1.10763(18) 0.0400(13) Uani 1 1 d . . .
C1 C -0.2163(3) 0.7147(3) 1.0949(3) 0.0491(18) Uani 1 1 d . . .
H1A H -0.1802 0.7283 1.1052 0.059 Uiso 1 1 calc R . .
H1B H -0.2149 0.7391 1.0742 0.059 Uiso 1 1 calc R . .
C2 C -0.2370(3) 0.6588(3) 1.0770(2) 0.0485(17) Uani 1 1 d . . .
H2A H -0.2701 0.6484 1.0627 0.058 Uiso 1 1 calc R . .
H2B H -0.2110 0.6605 1.0576 0.058 Uiso 1 1 calc R . .
C3 C -0.1966(3) 0.6137(3) 1.1144(2) 0.0472(17) Uani 1 1 d . . .
H3B H -0.1812 0.6123 1.0888 0.057 Uiso 1 1 calc R . .
H3C H -0.2048 0.5816 1.1295 0.057 Uiso 1 1 calc R . .
C4 C -0.1563(3) 0.6639(3) 1.1379(2) 0.0458(16) Uani 1 1 d . . .
H4A H -0.1373 0.6937 1.1191 0.055 Uiso 1 1 calc R . .
C5 C -0.1158(3) 0.6544(4) 1.1600(3) 0.063(2) Uani 1 1 d . . .
H5A H -0.0912 0.6863 1.1744 0.094 Uiso 1 1 calc R . .
H5B H -0.0963 0.6455 1.1410 0.094 Uiso 1 1 calc R . .
H5C H -0.1341 0.6253 1.1786 0.094 Uiso 1 1 calc R . .
C6 C -0.2254(3) 0.7591(3) 1.1559(3) 0.0503(17) Uani 1 1 d . . .
H6A H -0.1877 0.7702 1.1580 0.060 Uiso 1 1 calc R . .
H6B H -0.2283 0.7889 1.1451 0.060 Uiso 1 1 calc R . .
C7 C -0.2509(3) 0.7445(3) 1.1967(3) 0.0534(19) Uani 1 1 d . . .
H7A H -0.2872 0.7393 1.1949 0.064 Uiso 1 1 calc R . .
C8 C -0.2197(5) 0.7874(4) 1.2274(3) 0.079(3) Uani 1 1 d . . .
H8A H -0.2374 0.7765 1.2530 0.118 Uiso 1 1 calc R . .
H8B H -0.2178 0.8204 1.2193 0.118 Uiso 1 1 calc R . .
H8C H -0.1841 0.7927 1.2296 0.118 Uiso 1 1 calc R . .
C9 C -0.3057(3) 0.7050(3) 1.1124(3) 0.0468(17) Uani 1 1 d . . .
H9A H -0.3284 0.7018 1.1350 0.056 Uiso 1 1 calc R . .
H9B H -0.3241 0.6720 1.0970 0.056 Uiso 1 1 calc R . .
C10 C -0.2982(3) 0.7517(3) 1.0858(3) 0.0527(19) Uani 1 1 d . . .
C11 C -0.3011(4) 0.7952(3) 1.0983(3) 0.062(2) Uani 1 1 d . . .
H11A H -0.3089 0.8015 1.1258 0.075 Uiso 1 1 calc R . .
C12 C -0.2925(5) 0.8295(5) 1.0647(4) 0.088(3) Uani 1 1 d . . .
H12A H -0.2926 0.8636 1.0650 0.105 Uiso 1 1 calc R . .
C13 C -0.2819(5) 0.8069(5) 1.0321(5) 0.092(4) Uani 1 1 d . . .
H13A H -0.2742 0.8216 1.0048 0.111 Uiso 1 1 calc R . .
C14 C -0.2873(4) 0.7559(4) 1.0441(3) 0.070(3) Uani 1 1 d . . .
H14A H -0.2823 0.7308 1.0273 0.084 Uiso 1 1 calc R . .
C15 C -0.4306(5) 0.7257(9) 1.0787(4) 0.116(6) Uani 1 1 d . . .
H15 H -0.4396 0.7258 1.1070 0.140 Uiso 1 1 calc R . .
C16 C -0.4227(6) 0.7627(7) 1.0508(6) 0.113(6) Uani 1 1 d . . .
H16A H -0.4234 0.7958 1.0563 0.136 Uiso 1 1 calc R . .
C17 C -0.4134(5) 0.7491(5) 1.0154(4) 0.093(4) Uani 1 1 d . . .
H17A H -0.4068 0.7697 0.9906 0.111 Uiso 1 1 calc R . .
C18 C -0.4146(6) 0.7010(5) 1.0192(4) 0.093(3) Uani 1 1 d . . .
H18A H -0.4096 0.6809 0.9975 0.112 Uiso 1 1 calc R . .
C19 C -0.4258(5) 0.6853(6) 1.0582(5) 0.096(4) Uani 1 1 d . . .
H19A H -0.4307 0.6518 1.0697 0.115 Uiso 1 1 calc R . .
C20 C -0.2921(3) 0.5614(4) 1.0943(3) 0.0521(18) Uani 1 1 d . . .
H20A H -0.2977 0.5352 1.1149 0.062 Uiso 1 1 calc R . .
H20B H -0.3249 0.5629 1.0920 0.062 Uiso 1 1 calc R . .
C21 C -0.2815(3) 0.5430(3) 1.0554(3) 0.056(2) Uani 1 1 d . . .
C22 C -0.2936(4) 0.5541(4) 1.0150(3) 0.067(2) Uani 1 1 d . . .
H22A H -0.3097 0.5761 1.0081 0.081 Uiso 1 1 calc R . .
C23 C -0.2782(5) 0.5276(5) 0.9882(3) 0.090(4) Uani 1 1 d . . .
H23A H -0.2823 0.5274 0.9590 0.108 Uiso 1 1 calc R . .
C24 C -0.2578(5) 0.4991(5) 1.0092(4) 0.093(4) Uani 1 1 d . . .
H24A H -0.2444 0.4769 0.9972 0.111 Uiso 1 1 calc R . .
C25 C -0.2606(3) 0.5080(4) 1.0515(3) 0.071(3) Uani 1 1 d . . .
H25A H -0.2494 0.4932 1.0735 0.085 Uiso 1 1 calc R . .
C26 C -0.4137(5) 0.4472(5) 1.0241(6) 0.111(5) Uani 1 1 d . . .
H26A H -0.4299 0.4700 1.0214 0.133 Uiso 1 1 calc R . .
C27 C -0.4001(4) 0.4301(5) 1.0637(4) 0.091(3) Uani 1 1 d . . .
H27A H -0.4055 0.4395 1.0909 0.110 Uiso 1 1 calc R . .
C28 C -0.3794(6) 0.4004(5) 1.0536(6) 0.105(5) Uani 1 1 d . . .
H28A H -0.3655 0.3843 1.0726 0.126 Uiso 1 1 calc R . .
C29 C -0.3781(7) 0.3960(6) 1.0088(7) 0.123(6) Uani 1 1 d . . .
H29A H -0.3653 0.3754 0.9935 0.147 Uiso 1 1 calc R . .
C30 C -0.4007(6) 0.4251(6) 0.9931(5) 0.113(5) Uani 1 1 d . . .
H30A H -0.4056 0.4295 0.9645 0.136 Uiso 1 1 calc R . .
C31 C -0.2845(3) 0.5167(3) 1.1987(2) 0.0480(17) Uani 1 1 d . . .
C32 C -0.2427(4) 0.5077(3) 1.1897(3) 0.061(2) Uani 1 1 d . . .
H32A H -0.2084 0.5324 1.1986 0.074 Uiso 1 1 calc R . .
C33 C -0.2495(6) 0.4642(5) 1.1683(4) 0.094(4) Uani 1 1 d . . .
H33A H -0.2203 0.4600 1.1620 0.113 Uiso 1 1 calc R . .
C34 C -0.2998(7) 0.4271(5) 1.1565(5) 0.114(5) Uani 1 1 d . . .
H34A H -0.3055 0.3962 1.1433 0.137 Uiso 1 1 calc R . .
C35 C -0.3432(6) 0.4352(4) 1.1640(5) 0.103(4) Uani 1 1 d . . .
H35A H -0.3771 0.4109 1.1541 0.124 Uiso 1 1 calc R . .
C36 C -0.3356(4) 0.4799(3) 1.1863(3) 0.066(2) Uani 1 1 d . . .
H36A H -0.3645 0.4845 1.1926 0.079 Uiso 1 1 calc R . .
C37 C -0.2148(3) 0.6022(3) 1.2517(2) 0.0455(16) Uani 1 1 d . . .
C38 C -0.1747(3) 0.6563(3) 1.2551(3) 0.0521(18) Uani 1 1 d . . .
H38A H -0.1769 0.6822 1.2397 0.062 Uiso 1 1 calc R . .
C39 C -0.1327(4) 0.6711(4) 1.2807(3) 0.061(2) Uani 1 1 d . . .
H39A H -0.1070 0.7073 1.2827 0.073 Uiso 1 1 calc R . .
C40 C -0.1269(4) 0.6354(4) 1.3034(3) 0.066(2) Uani 1 1 d . . .
H40A H -0.0974 0.6468 1.3203 0.079 Uiso 1 1 calc R . .
C41 C -0.1663(3) 0.5808(4) 1.3013(3) 0.0545(19) Uani 1 1 d . . .
H41A H -0.1629 0.5558 1.3168 0.065 Uiso 1 1 calc R . .
C42 C -0.2096(3) 0.5644(3) 1.2762(2) 0.0530(19) Uani 1 1 d . . .
H42A H -0.2358 0.5283 1.2752 0.064 Uiso 1 1 calc R . .
C43 C -0.3293(3) 0.5638(3) 1.2524(3) 0.0529(19) Uani 1 1 d . . .
C44 C -0.3535(4) 0.5951(4) 1.2530(3) 0.058(2) Uani 1 1 d . . .
H44A H -0.3407 0.6250 1.2365 0.070 Uiso 1 1 calc R . .
C45 C -0.3973(4) 0.5816(5) 1.2784(4) 0.077(3) Uani 1 1 d . . .
H45A H -0.4142 0.6019 1.2785 0.093 Uiso 1 1 calc R . .
C46 C -0.4145(4) 0.5381(6) 1.3031(3) 0.084(3) Uani 1 1 d . . .
H46A H -0.4430 0.5295 1.3205 0.101 Uiso 1 1 calc R . .
C47 C -0.3906(4) 0.5059(5) 1.3030(3) 0.082(3) Uani 1 1 d . . .
H47A H -0.4035 0.4759 1.3195 0.099 Uiso 1 1 calc R . .
C48 C -0.3481(4) 0.5195(4) 1.2784(3) 0.066(3) Uani 1 1 d . . .
H48A H -0.3312 0.4991 1.2787 0.079 Uiso 1 1 calc R . .
P2 P -0.05236(8) 0.74798(7) 1.04665(6) 0.0438(4) Uani 1 1 d . . .
F1 F -0.1066(4) 0.6988(5) 1.0370(5) 0.181(5) Uani 1 1 d . . .
F2 F 0.0097(4) 0.7992(4) 1.0576(4) 0.158(4) Uani 1 1 d . . .
F3 F -0.0782(6) 0.7704(4) 1.0783(4) 0.202(7) Uani 1 1 d . . .
F4 F -0.0515(5) 0.7843(7) 1.0117(4) 0.187(6) Uani 1 1 d . . .
F5 F -0.0223(5) 0.7286(4) 1.0176(4) 0.166(5) Uani 1 1 d . . .
F6 F -0.0512(6) 0.7123(7) 1.0820(5) 0.219(8) Uani 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'
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
O3 Re O1 109.0(2) . . ?
O3 Re O2 162.7(2) . . ?
O1 Re O2 88.3(2) . . ?
O3 Re N1 95.5(2) . . ?
O1 Re N1 83.9(2) . . ?
O2 Re N1 87.2(2) . . ?
O3 Re N2 88.1(2) . . ?
O1 Re N2 158.6(2) . . ?
O2 Re N2 75.3(2) . . ?
N1 Re N2 81.6(2) . . ?
O3 Re P1 88.80(17) . . ?
O1 Re P1 87.57(17) . . ?
O2 Re P1 90.93(16) . . ?
N1 Re P1 171.33(18) . . ?
N2 Re P1 106.09(16) . . ?
C19 Fe1 C18 39.5(6) . . ?
C19 Fe1 C16 66.2(6) . . ?
C18 Fe1 C16 65.5(6) . . ?
C19 Fe1 C15 41.0(7) . . ?
C18 Fe1 C15 67.2(7) . . ?
C16 Fe1 C15 39.0(7) . . ?
C19 Fe1 C14 119.4(6) . . ?
C18 Fe1 C14 109.3(6) . . ?
C16 Fe1 C14 165.2(7) . . ?
C15 Fe1 C14 153.9(7) . . ?
C19 Fe1 C12 166.1(7) . . ?
C18 Fe1 C12 151.7(6) . . ?
C16 Fe1 C12 108.4(6) . . ?
C15 Fe1 C12 126.7(7) . . ?
C14 Fe1 C12 69.3(5) . . ?
C19 Fe1 C10 110.2(5) . . ?
C18 Fe1 C10 130.1(5) . . ?
C16 Fe1 C10 153.0(6) . . ?
C15 Fe1 C10 120.2(5) . . ?
C14 Fe1 C10 40.9(4) . . ?
C12 Fe1 C10 68.3(4) . . ?
C19 Fe1 C17 66.2(5) . . ?
C18 Fe1 C17 39.8(5) . . ?
C16 Fe1 C17 37.8(6) . . ?
C15 Fe1 C17 65.6(6) . . ?
C14 Fe1 C17 129.3(6) . . ?
C12 Fe1 C17 118.1(5) . . ?
C10 Fe1 C17 167.8(6) . . ?
C19 Fe1 C11 128.9(5) . . ?
C18 Fe1 C11 166.2(5) . . ?
C16 Fe1 C11 120.6(5) . . ?
C15 Fe1 C11 109.0(5) . . ?
C14 Fe1 C11 68.0(4) . . ?
C12 Fe1 C11 41.3(5) . . ?
C10 Fe1 C11 39.2(4) . . ?
C17 Fe1 C11 152.2(5) . . ?
C19 Fe1 C13 154.0(7) . . ?
C18 Fe1 C13 120.4(6) . . ?
C16 Fe1 C13 127.4(7) . . ?
C15 Fe1 C13 163.1(8) . . ?
C14 Fe1 C13 41.7(4) . . ?
C12 Fe1 C13 39.5(6) . . ?
C10 Fe1 C13 68.1(4) . . ?
C17 Fe1 C13 109.6(5) . . ?
C11 Fe1 C13 67.2(6) . . ?
C25 Fe2 C24 42.1(5) . . ?
C25 Fe2 C23 69.6(5) . . ?
C24 Fe2 C23 40.8(6) . . ?
C25 Fe2 C29 125.9(6) . . ?
C24 Fe2 C29 106.6(7) . . ?
C23 Fe2 C29 118.8(7) . . ?
C25 Fe2 C26 155.9(7) . . ?
C24 Fe2 C26 161.3(7) . . ?
C23 Fe2 C26 125.4(7) . . ?
C29 Fe2 C26 66.8(7) . . ?
C25 Fe2 C22 70.1(5) . . ?
C24 Fe2 C22 68.8(5) . . ?
C23 Fe2 C22 39.8(5) . . ?
C29 Fe2 C22 152.1(7) . . ?
C26 Fe2 C22 108.3(5) . . ?
C25 Fe2 C21 40.8(4) . . ?
C24 Fe2 C21 69.1(4) . . ?
C23 Fe2 C21 68.6(4) . . ?
C29 Fe2 C21 164.1(6) . . ?
C26 Fe2 C21 122.0(6) . . ?
C22 Fe2 C21 42.1(4) . . ?
C25 Fe2 C30 163.1(6) . . ?
C24 Fe2 C30 124.9(7) . . ?
C23 Fe2 C30 107.2(6) . . ?
C29 Fe2 C30 39.9(7) . . ?
C26 Fe2 C30 39.0(7) . . ?
C22 Fe2 C30 118.8(6) . . ?
C21 Fe2 C30 155.0(6) . . ?
C25 Fe2 C28 107.1(5) . . ?
C24 Fe2 C28 121.0(6) . . ?
C23 Fe2 C28 156.3(6) . . ?
C29 Fe2 C28 43.0(7) . . ?
C26 Fe2 C28 67.0(6) . . ?
C22 Fe2 C28 162.9(6) . . ?
C21 Fe2 C28 125.0(5) . . ?
C30 Fe2 C28 68.7(6) . . ?
C25 Fe2 C27 117.7(5) . . ?
C24 Fe2 C27 152.5(6) . . ?
C23 Fe2 C27 165.7(6) . . ?
C29 Fe2 C27 68.1(7) . . ?
C26 Fe2 C27 43.5(6) . . ?
C22 Fe2 C27 128.6(5) . . ?
C21 Fe2 C27 108.2(4) . . ?
C30 Fe2 C27 69.4(6) . . ?
C28 Fe2 C27 36.7(6) . . ?
C37 P1 C31 104.5(4) . . ?
C37 P1 C43 105.4(4) . . ?
C31 P1 C43 104.5(4) . . ?
C37 P1 Re 116.5(3) . . ?
C31 P1 Re 113.7(3) . . ?
C43 P1 Re 111.2(3) . . ?
C7 O1 Re 114.9(5) . . ?
C4 O2 Re 127.0(5) . . ?
C1 N1 C6 111.6(6) . . ?
C1 N1 C9 112.3(6) . . ?
C6 N1 C9 111.4(6) . . ?
C1 N1 Re 106.1(4) . . ?
C6 N1 Re 102.1(5) . . ?
C9 N1 Re 113.0(5) . . ?
C3 N2 C2 109.8(6) . . ?
C3 N2 C20 110.0(6) . . ?
C2 N2 C20 111.4(6) . . ?
C3 N2 Re 106.0(4) . . ?
C2 N2 Re 105.3(4) . . ?
C20 N2 Re 114.1(4) . . ?
N1 C1 C2 109.6(6) . . ?
N2 C2 C1 114.2(6) . . ?
N2 C3 C4 109.1(6) . . ?
O2 C4 C5 111.3(7) . . ?
O2 C4 C3 107.2(6) . . ?
C5 C4 C3 111.4(7) . . ?
C7 C6 N1 110.0(6) . . ?
O1 C7 C6 109.1(6) . . ?
O1 C7 C8 109.2(7) . . ?
C6 C7 C8 112.3(7) . . ?
N1 C9 C10 113.2(6) . . ?
C11 C10 C14 109.5(8) . . ?
C11 C10 C9 125.7(8) . . ?
C14 C10 C9 124.8(8) . . ?
C11 C10 Fe1 70.8(5) . . ?
C14 C10 Fe1 69.5(5) . . ?
C9 C10 Fe1 126.0(6) . . ?
C10 C11 C12 109.1(10) . . ?
C10 C11 Fe1 70.1(6) . . ?
C12 C11 Fe1 69.1(7) . . ?
C13 C12 C11 107.0(10) . . ?
C13 C12 Fe1 71.2(8) . . ?
C11 C12 Fe1 69.6(6) . . ?
C12 C13 C14 108.9(11) . . ?
C12 C13 Fe1 69.3(8) . . ?
C14 C13 Fe1 68.1(6) . . ?
C10 C14 C13 105.4(10) . . ?
C10 C14 Fe1 69.6(5) . . ?
C13 C14 Fe1 70.1(6) . . ?
C16 C15 C19 105.9(13) . . ?
C16 C15 Fe1 70.4(9) . . ?
C19 C15 Fe1 69.3(8) . . ?
C17 C16 C15 111.2(14) . . ?
C17 C16 Fe1 71.7(8) . . ?
C15 C16 Fe1 70.6(8) . . ?
C16 C17 C18 108.3(13) . . ?
C16 C17 Fe1 70.5(7) . . ?
C18 C17 Fe1 69.3(7) . . ?
C19 C18 C17 107.7(14) . . ?
C19 C18 Fe1 70.3(8) . . ?
C17 C18 Fe1 70.9(7) . . ?
C18 C19 C15 106.9(13) . . ?
C18 C19 Fe1 70.1(8) . . ?
C15 C19 Fe1 69.7(8) . . ?
C21 C20 N2 113.6(6) . . ?
C25 C21 C22 107.6(9) . . ?
C25 C21 C20 124.7(9) . . ?
C22 C21 C20 127.6(8) . . ?
C25 C21 Fe2 68.3(5) . . ?
C22 C21 Fe2 68.7(5) . . ?
C20 C21 Fe2 125.2(6) . . ?
C23 C22 C21 107.1(10) . . ?
C23 C22 Fe2 69.6(7) . . ?
C21 C22 Fe2 69.2(5) . . ?
C22 C23 C24 110.1(10) . . ?
C22 C23 Fe2 70.6(6) . . ?
C24 C23 Fe2 69.2(7) . . ?
C23 C24 C25 107.7(10) . . ?
C23 C24 Fe2 70.0(7) . . ?
C25 C24 Fe2 68.8(6) . . ?
C21 C25 C24 107.4(11) . . ?
C21 C25 Fe2 70.9(5) . . ?
C24 C25 Fe2 69.1(6) . . ?
C30 C26 C27 109.2(13) . . ?
C30 C26 Fe2 71.3(8) . . ?
C27 C26 Fe2 70.4(7) . . ?
C28 C27 C26 105.3(14) . . ?
C28 C27 Fe2 70.3(9) . . ?
C26 C27 Fe2 66.2(8) . . ?
C27 C28 C29 110.5(13) . . ?
C27 C28 Fe2 73.0(8) . . ?
C29 C28 Fe2 67.6(8) . . ?
C30 C29 C28 106.5(16) . . ?
C30 C29 Fe2 70.8(7) . . ?
C28 C29 Fe2 69.4(8) . . ?
C26 C30 C29 108.5(16) . . ?
C26 C30 Fe2 69.7(7) . . ?
C29 C30 Fe2 69.4(8) . . ?
C32 C31 C36 119.0(8) . . ?
C32 C31 P1 121.2(6) . . ?
C36 C31 P1 119.0(6) . . ?
C33 C32 C31 122.9(10) . . ?
C34 C33 C32 118.6(13) . . ?
C33 C34 C35 120.4(11) . . ?
C34 C35 C36 120.2(11) . . ?
C31 C36 C35 118.7(10) . . ?
C38 C37 C42 117.3(7) . . ?
C38 C37 P1 121.7(6) . . ?
C42 C37 P1 121.0(6) . . ?
C39 C38 C37 120.3(8) . . ?
C40 C39 C38 122.7(9) . . ?
C39 C40 C41 119.0(8) . . ?
C42 C41 C40 120.0(8) . . ?
C41 C42 C37 120.6(8) . . ?
C44 C43 C48 119.4(8) . . ?
C44 C43 P1 120.4(6) . . ?
C48 C43 P1 120.2(7) . . ?
C43 C44 C45 120.1(9) . . ?
C46 C45 C44 118.8(10) . . ?
C45 C46 C47 121.9(10) . . ?
C48 C47 C46 118.7(10) . . ?
C47 C48 C43 121.0(10) . . ?
F1 P2 F4 97.5(9) . . ?
F1 P2 F5 91.7(7) . . ?
F4 P2 F5 87.3(7) . . ?
F1 P2 F6 84.2(10) . . ?
F4 P2 F6 178.2(9) . . ?
F5 P2 F6 91.9(8) . . ?
F1 P2 F3 92.7(8) . . ?
F4 P2 F3 94.4(8) . . ?
F5 P2 F3 175.1(9) . . ?
F6 P2 F3 86.3(9) . . ?
F1 P2 F2 175.6(8) . . ?
F4 P2 F2 85.5(7) . . ?
F5 P2 F2 85.1(6) . . ?
F6 P2 F2 92.8(9) . . ?
F3 P2 F2 90.4(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re O3 1.714(5) . ?
Re O1 1.922(6) . ?
Re O2 1.930(5) . ?
Re N1 2.176(6) . ?
Re N2 2.293(6) . ?
Re P1 2.4710(18) . ?
Fe1 C19 2.011(12) . ?
Fe1 C18 2.009(13) . ?
Fe1 C16 2.014(12) . ?
Fe1 C15 2.016(13) . ?
Fe1 C14 2.022(10) . ?
Fe1 C12 2.025(13) . ?
Fe1 C10 2.023(9) . ?
Fe1 C17 2.028(11) . ?
Fe1 C11 2.032(9) . ?
Fe1 C13 2.049(13) . ?
Fe2 C25 2.007(9) . ?
Fe2 C24 2.011(11) . ?
Fe2 C23 2.022(11) . ?
Fe2 C29 2.031(14) . ?
Fe2 C26 2.028(13) . ?
Fe2 C22 2.034(11) . ?
Fe2 C21 2.041(8) . ?
Fe2 C30 2.049(11) . ?
Fe2 C28 2.056(14) . ?
Fe2 C27 2.088(13) . ?
P1 C37 1.806(8) . ?
P1 C31 1.828(8) . ?
P1 C43 1.847(8) . ?
O1 C7 1.447(10) . ?
O2 C4 1.444(9) . ?
N1 C1 1.502(10) . ?
N1 C6 1.502(11) . ?
N1 C9 1.527(10) . ?
N2 C3 1.505(10) . ?
N2 C2 1.511(9) . ?
N2 C20 1.516(11) . ?
C1 C2 1.528(12) . ?
C3 C4 1.538(11) . ?
C4 C5 1.514(12) . ?
C6 C7 1.500(12) . ?
C7 C8 1.506(14) . ?
C9 C10 1.530(11) . ?
C10 C11 1.359(13) . ?
C10 C14 1.415(13) . ?
C11 C12 1.432(16) . ?
C12 C13 1.38(2) . ?
C13 C14 1.450(15) . ?
C15 C16 1.34(2) . ?
C15 C19 1.41(2) . ?
C16 C17 1.31(2) . ?
C17 C18 1.373(19) . ?
C18 C19 1.359(19) . ?
C20 C21 1.489(12) . ?
C21 C25 1.412(13) . ?
C21 C22 1.465(14) . ?
C22 C23 1.382(16) . ?
C23 C24 1.41(2) . ?
C24 C25 1.442(17) . ?
C26 C30 1.36(2) . ?
C26 C27 1.52(2) . ?
C27 C28 1.305(19) . ?
C28 C29 1.50(3) . ?
C29 C30 1.39(2) . ?
C31 C32 1.384(12) . ?
C31 C36 1.376(13) . ?
C32 C33 1.367(15) . ?
C33 C34 1.36(2) . ?
C34 C35 1.40(2) . ?
C35 C36 1.406(17) . ?
C37 C38 1.402(12) . ?
C37 C42 1.426(11) . ?
C38 C39 1.363(13) . ?
C39 C40 1.351(15) . ?
C40 C41 1.405(14) . ?
C41 C42 1.373(12) . ?
C43 C44 1.384(12) . ?
C43 C48 1.407(12) . ?
C44 C45 1.401(14) . ?
C45 C46 1.367(19) . ?
C46 C47 1.404(19) . ?
C47 C48 1.356(15) . ?
P2 F1 1.527(11) . ?
P2 F4 1.556(11) . ?
P2 F5 1.572(7) . ?
P2 F6 1.572(10) . ?
P2 F3 1.600(9) . ?
P2 F2 1.691(9) . ?
