# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Paul Low'
'Emma L Flynn'
'Mark A Fox'
'Frantisek Hartl'
'Judith A. K. Howard'
'Anthony Parker'
'Kate L Ronayne'
'Mark E Smith'
'Michael Towrie'
'Alexandre Trottier'
'Eckart Wrede'
'Dimitrii S Yufit'

_publ_contact_author_name        'Paul Low'
_publ_contact_author_email       P.J.LOW@DURHAM.AC.UK

_publ_section_title              
;

;

# Attachment '3BF4.cif'

data_s239
_database_code_depnum_ccdc_archive 'CCDC 693768'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H37 Fe N3 O3 P2 Re, B F4'
_chemical_formula_sum            'C47 H37 B F4 Fe N3 O3 P2 Re'
_chemical_formula_weight         1082.60

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
_symmetry_space_group_name_Hall  '-P 2ybc '
_symmetry_int_tables_number      14

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'

_cell_length_a                   10.9091(2)
_cell_length_b                   32.1612(6)
_cell_length_c                   12.9704(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.000(10)
_cell_angle_gamma                90.00
_cell_volume                     4374.38(22)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7612
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      31.50

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2144
_exptl_absorpt_coefficient_mu    3.232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS (Bruker-AXS, 2003)
;
_exptl_absorpt_correction_T_min  0.4245
_exptl_absorpt_correction_T_max  0.6977

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD 6000'
_diffrn_measurement_method       '0.30\% \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            58630
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         30.00
_reflns_number_total             12769
_reflns_number_gt                11685
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART Ver. 5.630 (Bruker-AXS, 2003)'
_computing_cell_refinement       'SAINT Ver. 6.45 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.45'
_computing_structure_solution    'SHELXTL Ver. 6.14 (Bruker-AXS, 2003)'
_computing_structure_refinement  'SHELXTL Ver. 6.14'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+9.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12769
_refine_ls_number_parameters     507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0701
_refine_ls_wR_factor_gt          0.0683
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Re1 Re 0.600933(9) 0.192258(3) -0.018146(8) 0.02230(3) Uani 1 1 d . . .
Fe1 Fe 0.95808(3) 0.138718(10) 0.55707(3) 0.01830(7) Uani 1 1 d . A .
P1 P 1.11200(7) 0.11576(2) 0.49513(6) 0.03001(15) Uani 1 1 d . . .
P2 P 0.85391(6) 0.08105(2) 0.49665(5) 0.02118(12) Uani 1 1 d . . .
O1 O 0.5605(2) 0.28652(7) -0.0112(2) 0.0440(6) Uani 1 1 d . . .
O2 O 0.4289(3) 0.19218(9) -0.2500(2) 0.0515(7) Uani 1 1 d . . .
O3 O 0.3607(2) 0.18451(8) 0.0604(2) 0.0486(6) Uani 1 1 d . . .
N1 N 0.7192(2) 0.18962(7) 0.14164(18) 0.0251(4) Uani 1 1 d . A .
N2 N 0.6608(2) 0.12751(7) -0.01600(19) 0.0266(4) Uani 1 1 d . . .
N3 N 0.7828(2) 0.19374(7) -0.05599(17) 0.0211(4) Uani 1 1 d . . .
C1 C 0.8895(3) 0.15970(7) 0.4225(2) 0.0235(5) Uani 1 1 d . . .
C2 C 0.8433(3) 0.17259(8) 0.3303(2) 0.0258(5) Uani 1 1 d . A .
C3 C 0.7767(2) 0.18188(8) 0.2290(2) 0.0228(5) Uani 1 1 d . . .
C4 C 0.9936(3) 0.19670(8) 0.6350(2) 0.0274(5) Uani 1 1 d . . .
H5A H 1.0135 0.2233 0.6030 0.033 Uiso 1 1 calc R A .
C5 C 0.8705(3) 0.18230(9) 0.6345(2) 0.0280(5) Uani 1 1 d . A .
H6A H 0.7881 0.1970 0.6021 0.034 Uiso 1 1 calc R . .
C6 C 0.8851(3) 0.14414(9) 0.6902(2) 0.0309(6) Uani 1 1 d . . .
H7A H 0.8147 0.1271 0.7040 0.037 Uiso 1 1 calc R A .
C7 C 1.0169(3) 0.13470(9) 0.7254(2) 0.0330(6) Uani 1 1 d . A .
H8A H 1.0560 0.1099 0.7686 0.040 Uiso 1 1 calc R . .
C8 C 1.0831(3) 0.16723(9) 0.6914(2) 0.0308(6) Uani 1 1 d . A .
H9A H 1.1778 0.1693 0.7057 0.037 Uiso 1 1 calc R . .
C9 C 0.5748(3) 0.25116(9) -0.0143(2) 0.0286(5) Uani 1 1 d . . .
C10 C 0.4953(3) 0.19162(9) -0.1641(3) 0.0320(6) Uani 1 1 d . . .
C11 C 0.4497(3) 0.18648(9) 0.0304(3) 0.0332(6) Uani 1 1 d . . .
C12 C 1.0806(5) 0.06058(16) 0.4485(5) 0.0268(10) Uani 0.50 1 d P A 1
H12A H 1.1268 0.0538 0.3947 0.032 Uiso 0.50 1 calc PR A 1
H12B H 1.1085 0.0411 0.5096 0.032 Uiso 0.50 1 calc PR A 1
C13 C 0.9391(5) 0.05767(17) 0.3995(5) 0.0242(10) Uani 0.50 1 d P A 1
H13A H 0.9138 0.0282 0.3851 0.029 Uiso 0.50 1 calc PR A 1
H13B H 0.9147 0.0730 0.3307 0.029 Uiso 0.50 1 calc PR A 1
C12A C 1.0340(4) 0.07611(14) 0.3918(4) 0.0159(8) Uiso 0.50 1 d P A 2
H12C H 0.9750 0.0896 0.3288 0.019 Uiso 0.50 1 calc PR A 2
H12D H 1.0987 0.0603 0.3675 0.019 Uiso 0.50 1 calc PR A 2
C13A C 0.9608(5) 0.04741(15) 0.4484(4) 0.0181(9) Uiso 0.50 1 d P A 2
H13C H 1.0204 0.0328 0.5090 0.022 Uiso 0.50 1 calc PR A 2
H13D H 0.9116 0.0264 0.3977 0.022 Uiso 0.50 1 calc PR A 2
C14 C 0.5900(3) 0.09460(10) -0.0043(3) 0.0394(7) Uani 1 1 d . . .
H14A H 0.5041 0.0989 -0.0037 0.047 Uiso 1 1 calc R . .
C15 C 0.6383(3) 0.05460(10) 0.0068(4) 0.0508(10) Uani 1 1 d . . .
H15A H 0.5858 0.0319 0.0149 0.061 Uiso 1 1 calc R . .
C16 C 0.7626(3) 0.04776(10) 0.0063(4) 0.0472(9) Uani 1 1 d . . .
H16A H 0.7971 0.0204 0.0145 0.057 Uiso 1 1 calc R . .
C17 C 0.8370(3) 0.08149(9) -0.0064(3) 0.0361(6) Uani 1 1 d . . .
H17A H 0.9231 0.0776 -0.0071 0.043 Uiso 1 1 calc R . .
C18 C 0.7833(2) 0.12091(8) -0.0181(2) 0.0254(5) Uani 1 1 d . . .
C19 C 0.8523(2) 0.15830(8) -0.03775(19) 0.0211(4) Uani 1 1 d . . .
C20 C 0.9785(2) 0.15742(9) -0.0409(2) 0.0252(5) Uani 1 1 d . . .
H20A H 1.0271 0.1326 -0.0246 0.030 Uiso 1 1 calc R . .
C21 C 1.0325(3) 0.19340(8) -0.0682(2) 0.0254(5) Uani 1 1 d . . .
H21A H 1.1184 0.1934 -0.0714 0.030 Uiso 1 1 calc R . .
C22 C 0.9606(3) 0.22920(9) -0.0906(2) 0.0278(5) Uani 1 1 d . . .
H22A H 0.9955 0.2539 -0.1108 0.033 Uiso 1 1 calc R . .
C23 C 0.8364(2) 0.22836(8) -0.0829(2) 0.0250(5) Uani 1 1 d . . .
H23A H 0.7871 0.2531 -0.0971 0.030 Uiso 1 1 calc R . .
C31A C 1.2808(3) 0.10225(13) 0.5975(3) 0.0287(11) Uiso 0.50 1 d PG A 1
C32A C 1.2846(3) 0.07890(13) 0.6885(3) 0.0312(12) Uiso 0.50 1 d PG A 1
H32A H 1.2075 0.0709 0.7036 0.037 Uiso 0.50 1 calc PR A 1
C33A C 1.4012(4) 0.06723(13) 0.7574(3) 0.0378(13) Uiso 0.50 1 d PG A 1
H33A H 1.4039 0.0513 0.8196 0.045 Uiso 0.50 1 calc PR A 1
C34A C 1.5141(3) 0.07889(15) 0.7353(3) 0.0441(15) Uiso 0.50 1 d PG A 1
H34A H 1.5938 0.0709 0.7824 0.053 Uiso 0.50 1 calc PR A 1
C35A C 1.5102(3) 0.10224(15) 0.6443(4) 0.0482(16) Uiso 0.50 1 d PG A 1
H35A H 1.5873 0.1102 0.6292 0.058 Uiso 0.50 1 calc PR A 1
C36A C 1.3936(4) 0.11392(13) 0.5754(3) 0.0365(13) Uiso 0.50 1 d PG A 1
H36A H 1.3910 0.1299 0.5132 0.044 Uiso 0.50 1 calc PR A 1
C31B C 1.2502(3) 0.09530(11) 0.5735(3) 0.0200(9) Uiso 0.50 1 d PG A 2
C32B C 1.2466(3) 0.07335(12) 0.6649(3) 0.0283(11) Uiso 0.50 1 d PG A 2
H32B H 1.1685 0.0706 0.6832 0.034 Uiso 0.50 1 calc PR A 2
C33B C 1.3572(4) 0.05546(12) 0.7295(2) 0.0302(11) Uiso 0.50 1 d PG A 2
H33B H 1.3547 0.0405 0.7919 0.036 Uiso 0.50 1 calc PR A 2
C34B C 1.4715(3) 0.05952(12) 0.7026(3) 0.0327(12) Uiso 0.50 1 d PG A 2
H34B H 1.5471 0.0473 0.7468 0.039 Uiso 0.50 1 calc PR A 2
C35B C 1.4752(3) 0.08147(13) 0.6112(3) 0.0341(12) Uiso 0.50 1 d PG A 2
H35B H 1.5533 0.0842 0.5929 0.041 Uiso 0.50 1 calc PR A 2
C36B C 1.3645(3) 0.09936(11) 0.5466(3) 0.0271(10) Uiso 0.50 1 d PG A 2
H36B H 1.3670 0.1144 0.4841 0.033 Uiso 0.50 1 calc PR A 2
C41 C 1.1612(4) 0.15671(11) 0.4086(3) 0.0233(10) Uiso 0.50 1 d PG A 1
C42 C 1.2190(4) 0.19233(12) 0.4607(2) 0.0310(11) Uiso 0.50 1 d PG A 1
H42A H 1.2305 0.1955 0.5356 0.037 Uiso 0.50 1 calc PR A 1
C43 C 1.2598(4) 0.22337(10) 0.4033(3) 0.0373(13) Uiso 0.50 1 d PG A 1
H43A H 1.2992 0.2477 0.4390 0.045 Uiso 0.50 1 calc PR A 1
C44 C 1.2429(4) 0.21878(11) 0.2937(3) 0.0390(13) Uiso 0.50 1 d PG A 1
H44A H 1.2708 0.2400 0.2544 0.047 Uiso 0.50 1 calc PR A 1
C45 C 1.1851(4) 0.18316(13) 0.2415(2) 0.0366(13) Uiso 0.50 1 d PG A 1
H45A H 1.1736 0.1800 0.1666 0.044 Uiso 0.50 1 calc PR A 1
C46 C 1.1443(4) 0.15212(11) 0.2990(3) 0.0317(11) Uiso 0.50 1 d PG A 1
H46A H 1.1048 0.1278 0.2633 0.038 Uiso 0.50 1 calc PR A 1
C41A C 1.1652(4) 0.14542(11) 0.4003(3) 0.0238(10) Uiso 0.50 1 d PG A 2
C42A C 1.2014(4) 0.18627(11) 0.4280(2) 0.0302(11) Uiso 0.50 1 d PG A 2
H42B H 1.2072 0.1961 0.4983 0.036 Uiso 0.50 1 calc PR A 2
C43A C 1.2291(4) 0.21278(9) 0.3528(3) 0.0335(12) Uiso 0.50 1 d PG A 2
H43B H 1.2538 0.2407 0.3717 0.040 Uiso 0.50 1 calc PR A 2
C44A C 1.2206(4) 0.19845(11) 0.2499(3) 0.0364(13) Uiso 0.50 1 d PG A 2
H44B H 1.2395 0.2166 0.1985 0.044 Uiso 0.50 1 calc PR A 2
C45A C 1.1844(4) 0.15760(12) 0.2223(2) 0.0352(12) Uiso 0.50 1 d PG A 2
H45B H 1.1785 0.1478 0.1520 0.042 Uiso 0.50 1 calc PR A 2
C46A C 1.1567(4) 0.13109(9) 0.2975(3) 0.0286(11) Uiso 0.50 1 d PG A 2
H46B H 1.1319 0.1032 0.2786 0.034 Uiso 0.50 1 calc PR A 2
C51 C 0.6998(2) 0.08694(9) 0.39719(19) 0.0246(5) Uani 1 1 d . A .
C52 C 0.6240(2) 0.12069(10) 0.4055(2) 0.0306(6) Uani 1 1 d . . .
H52A H 0.6526 0.1400 0.4625 0.037 Uiso 1 1 calc R A .
C53 C 0.5061(3) 0.12645(12) 0.3304(3) 0.0445(9) Uani 1 1 d . A .
H53A H 0.4546 0.1497 0.3364 0.053 Uiso 1 1 calc R . .
C54 C 0.4640(3) 0.09848(14) 0.2474(3) 0.0591(13) Uani 1 1 d . . .
H54A H 0.3846 0.1027 0.1955 0.071 Uiso 1 1 calc R A .
C55 C 0.5371(4) 0.06462(13) 0.2402(3) 0.0544(11) Uani 1 1 d . A .
H55A H 0.5063 0.0450 0.1844 0.065 Uiso 1 1 calc R . .
C56 C 0.6555(3) 0.05847(11) 0.3133(2) 0.0373(7) Uani 1 1 d . . .
H56A H 0.7060 0.0351 0.3065 0.045 Uiso 1 1 calc R A .
C61 C 0.8179(3) 0.04268(8) 0.5891(2) 0.0294(6) Uani 1 1 d . A .
C62 C 0.9060(3) 0.03551(9) 0.6881(2) 0.0321(6) Uani 1 1 d . . .
H62A H 0.9856 0.0496 0.7054 0.038 Uiso 1 1 calc R A .
C63 C 0.8791(3) 0.00814(9) 0.7617(2) 0.0351(6) Uani 1 1 d . A .
H63A H 0.9401 0.0038 0.8289 0.042 Uiso 1 1 calc R . .
C64 C 0.7636(3) -0.01282(9) 0.7376(3) 0.0379(7) Uani 1 1 d . . .
H64A H 0.7436 -0.0308 0.7889 0.045 Uiso 1 1 calc R A .
C65 C 0.6779(4) -0.00724(11) 0.6378(3) 0.0509(10) Uani 1 1 d . A .
H65A H 0.6003 -0.0225 0.6193 0.061 Uiso 1 1 calc R . .
C66 C 0.7042(3) 0.02044(10) 0.5644(3) 0.0462(9) Uani 1 1 d . . .
H66A H 0.6439 0.0242 0.4966 0.055 Uiso 1 1 calc R A .
B1 B 0.7744(3) -0.06895(11) 0.0316(3) 0.0312(6) Uani 1 1 d . . .
F1 F 0.66342(15) -0.04596(5) -0.00971(14) 0.0318(4) Uani 1 1 d . . .
F2 F 0.8389(2) -0.07255(10) -0.0461(2) 0.0721(8) Uani 1 1 d . . .
F3 F 0.7450(2) -0.10810(6) 0.06062(19) 0.0478(5) Uani 1 1 d . . .
F4 F 0.8507(2) -0.04871(7) 0.11999(18) 0.0618(7) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Re1 0.01714(5) 0.02633(5) 0.02280(5) 0.00330(4) 0.00444(3) -0.00378(3)
Fe1 0.02113(16) 0.01739(15) 0.01516(14) -0.00173(11) 0.00297(12) 0.00129(12)
P1 0.0335(4) 0.0269(3) 0.0365(4) -0.0133(3) 0.0212(3) -0.0115(3)
P2 0.0154(3) 0.0220(3) 0.0246(3) -0.0068(2) 0.0028(2) 0.0012(2)
O1 0.0349(12) 0.0288(11) 0.0666(16) -0.0018(10) 0.0110(11) -0.0075(9)
O2 0.0403(13) 0.0669(18) 0.0350(13) -0.0008(11) -0.0102(10) -0.0003(12)
O3 0.0325(12) 0.0564(15) 0.0652(17) 0.0084(12) 0.0276(12) -0.0033(10)
N1 0.0253(10) 0.0304(11) 0.0211(10) 0.0037(8) 0.0086(8) 0.0013(8)
N2 0.0227(10) 0.0258(11) 0.0306(11) 0.0025(8) 0.0064(9) -0.0048(8)
N3 0.0182(9) 0.0267(10) 0.0181(9) 0.0003(7) 0.0043(7) -0.0042(7)
C1 0.0312(12) 0.0159(10) 0.0233(11) -0.0028(8) 0.0073(10) 0.0023(9)
C2 0.0334(13) 0.0210(11) 0.0235(12) 0.0005(9) 0.0085(10) 0.0039(10)
C3 0.0253(12) 0.0225(11) 0.0229(11) -0.0006(9) 0.0106(9) 0.0032(9)
C4 0.0359(14) 0.0219(11) 0.0236(12) -0.0071(9) 0.0072(10) -0.0001(10)
C5 0.0259(12) 0.0337(13) 0.0222(12) -0.0081(10) 0.0032(10) 0.0077(10)
C6 0.0403(15) 0.0351(14) 0.0201(11) -0.0091(10) 0.0128(11) -0.0084(12)
C7 0.0506(17) 0.0272(13) 0.0155(11) -0.0028(9) -0.0005(11) 0.0087(12)
C8 0.0233(12) 0.0374(14) 0.0268(13) -0.0140(11) -0.0014(10) 0.0029(10)
C9 0.0226(12) 0.0324(13) 0.0305(13) 0.0010(10) 0.0069(10) -0.0071(10)
C10 0.0223(12) 0.0361(15) 0.0347(14) 0.0019(11) 0.0031(11) -0.0023(10)
C11 0.0289(14) 0.0333(14) 0.0389(16) 0.0051(11) 0.0118(12) -0.0048(11)
C12 0.029(3) 0.022(2) 0.034(3) -0.005(2) 0.017(2) 0.0007(19)
C13 0.026(2) 0.026(2) 0.023(3) -0.008(2) 0.010(2) -0.0002(19)
C14 0.0278(14) 0.0296(14) 0.062(2) 0.0086(13) 0.0155(14) -0.0056(11)
C15 0.0349(16) 0.0276(15) 0.091(3) 0.0109(17) 0.0188(18) -0.0058(12)
C16 0.0369(17) 0.0270(14) 0.079(3) 0.0079(15) 0.0186(17) -0.0009(12)
C17 0.0273(14) 0.0286(14) 0.0524(19) 0.0034(12) 0.0111(13) 0.0000(11)
C18 0.0221(11) 0.0262(12) 0.0271(12) 0.0004(9) 0.0054(10) -0.0040(9)
C19 0.0205(11) 0.0243(11) 0.0185(10) -0.0008(8) 0.0054(8) -0.0038(9)
C20 0.0217(11) 0.0307(13) 0.0232(11) -0.0028(9) 0.0065(9) -0.0022(9)
C21 0.0228(11) 0.0327(13) 0.0240(12) -0.0039(10) 0.0118(9) -0.0058(10)
C22 0.0281(13) 0.0310(13) 0.0274(12) -0.0007(10) 0.0127(10) -0.0075(10)
C23 0.0253(12) 0.0267(12) 0.0247(12) 0.0014(9) 0.0096(10) -0.0036(9)
C51 0.0188(11) 0.0371(13) 0.0164(10) 0.0036(9) 0.0021(8) -0.0076(9)
C52 0.0178(11) 0.0447(16) 0.0281(13) 0.0078(11) 0.0042(10) -0.0004(10)
C53 0.0205(13) 0.060(2) 0.0471(18) 0.0281(16) 0.0003(12) -0.0052(13)
C54 0.0358(17) 0.077(3) 0.0447(19) 0.0385(19) -0.0222(15) -0.0334(18)
C55 0.055(2) 0.063(2) 0.0281(15) 0.0163(15) -0.0163(15) -0.0365(19)
C56 0.0404(16) 0.0458(17) 0.0213(12) -0.0001(11) 0.0011(11) -0.0195(13)
C61 0.0270(13) 0.0193(11) 0.0342(14) 0.0024(10) -0.0045(11) 0.0010(9)
C62 0.0312(14) 0.0272(13) 0.0296(13) -0.0050(10) -0.0052(11) 0.0018(10)
C63 0.0407(16) 0.0307(14) 0.0262(13) -0.0016(11) -0.0036(12) 0.0062(12)
C64 0.0488(18) 0.0273(13) 0.0314(14) 0.0054(11) 0.0009(13) 0.0003(12)
C65 0.0470(19) 0.0438(18) 0.0468(19) 0.0201(15) -0.0124(16) -0.0164(15)
C66 0.0405(17) 0.0385(16) 0.0432(18) 0.0196(14) -0.0158(14) -0.0151(14)
B1 0.0209(13) 0.0366(16) 0.0320(15) 0.0124(13) 0.0002(11) -0.0017(11)
F1 0.0220(7) 0.0307(8) 0.0366(9) 0.0041(7) -0.0019(7) 0.0003(6)
F2 0.0522(13) 0.114(2) 0.0621(15) 0.0458(15) 0.0353(12) 0.0398(14)
F3 0.0430(11) 0.0293(9) 0.0670(14) 0.0142(9) 0.0083(10) -0.0022(8)
F4 0.0561(13) 0.0519(13) 0.0509(13) 0.0176(10) -0.0296(10) -0.0211(10)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Re1 C9 1.918(3) . yes
Re1 C10 1.925(3) . yes
Re1 C11 1.930(3) . yes
Re1 N1 2.120(2) . yes
Re1 N3 2.172(2) . yes
Re1 N2 2.180(2) . yes
Fe1 C1 1.828(3) . yes
Fe1 C6 2.098(3) . yes
Fe1 C5 2.101(3) . yes
Fe1 C8 2.103(3) . yes
Fe1 C7 2.104(3) . yes
Fe1 C4 2.105(2) . yes
Fe1 P1 2.1803(8) . yes
Fe1 P2 2.2033(7) . yes
P1 C31B 1.701(3) . yes
P1 C41A 1.775(3) . yes
P1 C12 1.876(5) . yes
P1 C12A 1.876(4) . yes
P1 C41 1.902(3) . yes
P1 C31A 1.998(3) . yes
P2 C13A 1.823(5) . yes
P2 C51 1.825(3) . yes
P2 C61 1.837(3) . yes
P2 C13 1.914(5) . yes
O1 C9 1.150(4) . yes
O2 C10 1.150(4) . yes
O3 C11 1.143(4) . yes
N1 C3 1.161(3) . yes
N2 C14 1.343(3) . yes
N2 C18 1.361(3) . yes
N3 C23 1.347(3) . yes
N3 C19 1.353(3) . yes
C1 C2 1.235(4) . yes
C2 C3 1.348(4) . yes
C4 C8 1.412(4) . yes
C4 C5 1.418(4) . yes
C4 H5A 1.0000 . ?
C5 C6 1.410(4) . yes
C5 H6A 1.0000 . ?
C6 C7 1.416(4) . yes
C6 H7A 1.0000 . ?
C7 C8 1.410(4) . yes
C7 H8A 1.0000 . ?
C8 H9A 1.0000 . ?
C12 C13 1.502(8) . yes
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C12A C13A 1.533(7) . yes
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14 C15 1.382(5) . yes
C14 H14A 0.9500 . ?
C15 C16 1.376(5) . yes
C15 H15A 0.9500 . ?
C16 C17 1.391(4) . yes
C16 H16A 0.9500 . ?
C17 C18 1.387(4) . yes
C17 H17A 0.9500 . ?
C18 C19 1.478(3) . yes
C19 C20 1.389(3) . yes
C20 C21 1.388(4) . yes
C20 H20A 0.9500 . ?
C21 C22 1.378(4) . yes
C21 H21A 0.9500 . ?
C22 C23 1.387(4) . yes
C22 H22A 0.9500 . ?
C23 H23A 0.9500 . ?
C31A C32A 1.3900 . yes
C31A C36A 1.3900 . yes
C32A C33A 1.3900 . yes
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . yes
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . yes
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . yes
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C31B C32B 1.3900 . yes
C31B C36B 1.3900 . yes
C32B C33B 1.3900 . yes
C32B H32B 0.9500 . ?
C33B C34B 1.3900 . yes
C33B H33B 0.9500 . ?
C34B C35B 1.3900 . yes
C34B H34B 0.9500 . ?
C35B C36B 1.3900 . yes
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C41 C42 1.3900 . yes
C41 C46 1.3900 . yes
C42 C43 1.3900 . yes
C42 H42A 0.9500 . ?
C43 C44 1.3900 . yes
C43 H43A 0.9500 . ?
C44 C45 1.3900 . yes
C44 H44A 0.9500 . ?
C45 C46 1.3900 . yes
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C41A C42A 1.3900 . yes
C41A C46A 1.3900 . yes
C42A C43A 1.3900 . yes
C42A H42B 0.9500 . ?
C43A C44A 1.3900 . yes
C43A H43B 0.9500 . ?
C44A C45A 1.3900 . yes
C44A H44B 0.9500 . ?
C45A C46A 1.3900 . yes
C45A H45B 0.9500 . ?
C46A H46B 0.9500 . ?
C51 C52 1.386(4) . yes
C51 C56 1.402(4) . yes
C52 C53 1.396(4) . yes
C52 H52A 0.9500 . ?
C53 C54 1.380(6) . yes
C53 H53A 0.9500 . ?
C54 C55 1.368(7) . yes
C54 H54A 0.9500 . ?
C55 C56 1.390(5) . yes
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C61 C66 1.390(4) . yes
C61 C62 1.395(4) . yes
C62 C63 1.388(4) . yes
C62 H62A 0.9500 . ?
C63 C64 1.386(5) . yes
C63 H63A 0.9500 . ?
C64 C65 1.383(4) . yes
C64 H64A 0.9500 . ?
C65 C66 1.390(5) . yes
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
B1 F3 1.377(4) . yes
B1 F4 1.380(4) . yes
B1 F2 1.385(4) . yes
B1 F1 1.393(3) . yes

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
C9 Re1 C10 89.04(12) . . yes
C9 Re1 C11 86.57(12) . . yes
C10 Re1 C11 89.20(13) . . yes
C9 Re1 N1 93.94(10) . . yes
C10 Re1 N1 177.01(11) . . yes
C11 Re1 N1 91.26(11) . . yes
C9 Re1 N3 97.80(10) . . yes
C10 Re1 N3 96.58(10) . . yes
C11 Re1 N3 172.79(11) . . yes
N1 Re1 N3 82.75(8) . . yes
C9 Re1 N2 171.46(10) . . yes
C10 Re1 N2 95.65(11) . . yes
C11 Re1 N2 100.60(11) . . yes
N1 Re1 N2 81.36(9) . . yes
N3 Re1 N2 74.61(8) . . yes
C1 Fe1 C6 127.34(12) . . yes
C1 Fe1 C5 95.16(11) . . yes
C6 Fe1 C5 39.25(11) . . yes
C1 Fe1 C8 129.13(12) . . yes
C6 Fe1 C8 65.72(11) . . yes
C5 Fe1 C8 65.77(11) . . yes
C1 Fe1 C7 160.27(11) . . yes
C6 Fe1 C7 39.38(12) . . yes
C5 Fe1 C7 65.99(11) . . yes
C8 Fe1 C7 39.16(12) . . yes
C1 Fe1 C4 95.98(11) . . yes
C6 Fe1 C4 65.97(11) . . yes
C5 Fe1 C4 39.41(11) . . yes
C8 Fe1 C4 39.19(11) . . yes
C7 Fe1 C4 65.98(11) . . yes
C1 Fe1 P1 85.84(8) . . yes
C6 Fe1 P1 146.80(9) . . yes
C5 Fe1 P1 154.13(8) . . yes
C8 Fe1 P1 93.64(8) . . yes
C7 Fe1 P1 108.45(9) . . yes
C4 Fe1 P1 114.73(8) . . yes
C1 Fe1 P2 86.32(8) . . yes
C6 Fe1 P2 95.00(8) . . yes
C5 Fe1 P2 118.28(8) . . yes
C8 Fe1 P2 144.54(9) . . yes
C7 Fe1 P2 107.30(9) . . yes
C4 Fe1 P2 157.65(8) . . yes
P1 Fe1 P2 87.59(3) . . yes
C31B P1 C41A 102.50(18) . . yes
C31B P1 C12 83.1(2) . . yes
C41A P1 C12 110.5(2) . . yes
C31B P1 C12A 108.5(2) . . yes
C41A P1 C12A 92.34(18) . . yes
C12 P1 C12A 28.3(2) . . yes
C31B P1 C41 105.80(17) . . yes
C41A P1 C41 11.33(17) . . yes
C12 P1 C41 121.4(2) . . yes
C12A P1 C41 101.26(18) . . yes
C31B P1 C31A 10.44(18) . . yes
C41A P1 C31A 99.21(18) . . yes
C12 P1 C31A 93.5(2) . . yes
C12A P1 C31A 118.72(19) . . yes
C41 P1 C31A 100.63(17) . . yes
C31B P1 Fe1 123.84(12) . . yes
C41A P1 Fe1 120.33(14) . . yes
C12 P1 Fe1 110.41(16) . . yes
C12A P1 Fe1 104.46(14) . . yes
C41 P1 Fe1 110.76(13) . . yes
C31A P1 Fe1 119.40(12) . . yes
C13A P2 C51 111.74(19) . . yes
C13A P2 C61 95.6(2) . . yes
C51 P2 C61 102.11(12) . . yes
C13A P2 C13 21.27(19) . . yes
C51 P2 C13 95.47(19) . . yes
C61 P2 C13 113.3(2) . . yes
C13A P2 Fe1 107.80(15) . . yes
C51 P2 Fe1 116.64(9) . . yes
C61 P2 Fe1 121.04(9) . . yes
C13 P2 Fe1 105.57(16) . . yes
C3 N1 Re1 169.2(2) . . yes
C14 N2 C18 118.5(2) . . yes
C14 N2 Re1 125.1(2) . . yes
C18 N2 Re1 116.18(17) . . yes
C23 N3 C19 118.7(2) . . yes
C23 N3 Re1 124.40(18) . . yes
C19 N3 Re1 116.40(16) . . yes
C2 C1 Fe1 177.9(2) . . yes
C1 C2 C3 170.1(3) . . yes
N1 C3 C2 179.6(3) . . yes
C8 C4 C5 107.5(3) . . yes
C8 C4 Fe1 70.33(15) . . yes
C5 C4 Fe1 70.14(15) . . yes
C8 C4 H5A 126.2 . . ?
C5 C4 H5A 126.2 . . ?
Fe1 C4 H5A 126.2 . . ?
C6 C5 C4 108.0(2) . . yes
C6 C5 Fe1 70.27(15) . . yes
C4 C5 Fe1 70.45(15) . . yes
C6 C5 H6A 126.0 . . ?
C4 C5 H6A 126.0 . . ?
Fe1 C5 H6A 126.0 . . ?
C5 C6 C7 108.2(3) . . yes
C5 C6 Fe1 70.48(15) . . yes
C7 C6 Fe1 70.50(16) . . yes
C5 C6 H7A 125.9 . . ?
C7 C6 H7A 125.9 . . ?
Fe1 C6 H7A 125.9 . . ?
C8 C7 C6 107.6(2) . . yes
C8 C7 Fe1 70.41(15) . . yes
C6 C7 Fe1 70.11(15) . . yes
C8 C7 H8A 126.2 . . ?
C6 C7 H8A 126.2 . . ?
Fe1 C7 H8A 126.2 . . ?
C4 C8 C7 108.6(3) . . yes
C4 C8 Fe1 70.48(15) . . yes
C7 C8 Fe1 70.43(15) . . yes
C4 C8 H9A 125.7 . . ?
C7 C8 H9A 125.7 . . ?
Fe1 C8 H9A 125.7 . . ?
O1 C9 Re1 179.3(3) . . yes
O2 C10 Re1 177.4(3) . . yes
O3 C11 Re1 177.5(3) . . yes
C13 C12 P1 105.7(3) . . yes
C13 C12 H12A 110.6 . . ?
P1 C12 H12A 110.6 . . ?
C13 C12 H12B 110.6 . . ?
P1 C12 H12B 110.6 . . ?
H12A C12 H12B 108.7 . . ?
C12 C13 P2 109.1(3) . . yes
C12 C13 H13A 109.9 . . ?
P2 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
P2 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C13A C12A P1 105.1(3) . . yes
C13A C12A H12C 110.7 . . ?
P1 C12A H12C 110.7 . . ?
C13A C12A H12D 110.7 . . ?
P1 C12A H12D 110.7 . . ?
H12C C12A H12D 108.8 . . ?
C12A C13A P2 105.9(3) . . yes
C12A C13A H13C 110.6 . . ?
P2 C13A H13C 110.6 . . ?
C12A C13A H13D 110.6 . . ?
P2 C13A H13D 110.6 . . ?
H13C C13A H13D 108.7 . . ?
N2 C14 C15 122.1(3) . . yes
N2 C14 H14A 119.0 . . ?
C15 C14 H14A 119.0 . . ?
C16 C15 C14 119.7(3) . . yes
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C15 C16 C17 118.9(3) . . yes
C15 C16 H16A 120.5 . . ?
C17 C16 H16A 120.5 . . ?
C18 C17 C16 118.9(3) . . yes
C18 C17 H17A 120.5 . . ?
C16 C17 H17A 120.5 . . ?
N2 C18 C17 121.8(2) . . yes
N2 C18 C19 115.2(2) . . yes
C17 C18 C19 122.9(2) . . yes
N3 C19 C20 121.6(2) . . yes
N3 C19 C18 115.4(2) . . yes
C20 C19 C18 123.0(2) . . yes
C21 C20 C19 118.9(2) . . yes
C21 C20 H20A 120.5 . . ?
C19 C20 H20A 120.5 . . ?
C22 C21 C20 119.6(2) . . yes
C22 C21 H21A 120.2 . . ?
C20 C21 H21A 120.2 . . ?
C21 C22 C23 118.6(2) . . yes
C21 C22 H22A 120.7 . . ?
C23 C22 H22A 120.7 . . ?
N3 C23 C22 122.5(3) . . yes
N3 C23 H23A 118.8 . . ?
C22 C23 H23A 118.8 . . ?
C32A C31A C36A 120.0 . . yes
C32A C31A P1 119.2(2) . . yes
C36A C31A P1 120.7(2) . . yes
C31A C32A C33A 120.0 . . yes
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C34A C33A C32A 120.0 . . yes
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A C35A 120.0 . . yes
C33A C34A H34A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C34A C35A C36A 120.0 . . yes
C34A C35A H35A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C35A C36A C31A 120.0 . . yes
C35A C36A H36A 120.0 . . ?
C31A C36A H36A 120.0 . . ?
C32B C31B C36B 120.0 . . yes
C32B C31B P1 118.5(2) . . yes
C36B C31B P1 121.5(2) . . yes
C33B C32B C31B 120.0 . . yes
C33B C32B H32B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C32B C33B C34B 120.0 . . yes
C32B C33B H33B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C35B C34B C33B 120.0 . . yes
C35B C34B H34B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C34B C35B C36B 120.0 . . yes
C34B C35B H35B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C35B C36B C31B 120.0 . . yes
C35B C36B H36B 120.0 . . ?
C31B C36B H36B 120.0 . . ?
C42 C41 C46 120.0 . . yes
C42 C41 P1 116.6(2) . . yes
C46 C41 P1 123.4(2) . . yes
C43 C42 C41 120.0 . . yes
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C42 C43 C44 120.0 . . yes
C42 C43 H43A 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C45 C44 C43 120.0 . . yes
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C44 C45 C46 120.0 . . yes
C44 C45 H45A 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C45 C46 C41 120.0 . . yes
C45 C46 H46A 120.0 . . ?
C41 C46 H46A 120.0 . . ?
C42A C41A C46A 120.0 . . yes
C42A C41A P1 116.9(2) . . yes
C46A C41A P1 122.6(2) . . yes
C41A C42A C43A 120.0 . . yes
C41A C42A H42B 120.0 . . ?
C43A C42A H42B 120.0 . . ?
C42A C43A C44A 120.0 . . yes
C42A C43A H43B 120.0 . . ?
C44A C43A H43B 120.0 . . ?
C45A C44A C43A 120.0 . . yes
C45A C44A H44B 120.0 . . ?
C43A C44A H44B 120.0 . . ?
C46A C45A C44A 120.0 . . yes
C46A C45A H45B 120.0 . . ?
C44A C45A H45B 120.0 . . ?
C45A C46A C41A 120.0 . . yes
C45A C46A H46B 120.0 . . ?
C41A C46A H46B 120.0 . . ?
C52 C51 C56 119.1(3) . . yes
C52 C51 P2 118.6(2) . . yes
C56 C51 P2 122.3(2) . . yes
C51 C52 C53 120.3(3) . . yes
C51 C52 H52A 119.9 . . ?
C53 C52 H52A 119.9 . . ?
C54 C53 C52 120.1(4) . . yes
C54 C53 H53A 119.9 . . ?
C52 C53 H53A 119.9 . . ?
C55 C54 C53 119.8(3) . . yes
C55 C54 H54A 120.1 . . ?
C53 C54 H54A 120.1 . . ?
C54 C55 C56 121.1(3) . . yes
C54 C55 H55A 119.5 . . ?
C56 C55 H55A 119.5 . . ?
C55 C56 C51 119.6(4) . . yes
C55 C56 H56A 120.2 . . ?
C51 C56 H56A 120.2 . . ?
C66 C61 C62 118.1(3) . . yes
C66 C61 P2 122.2(2) . . yes
C62 C61 P2 119.6(2) . . yes
C63 C62 C61 121.0(3) . . yes
C63 C62 H62A 119.5 . . ?
C61 C62 H62A 119.5 . . ?
C62 C63 C64 120.3(3) . . yes
C62 C63 H63A 119.8 . . ?
C64 C63 H63A 119.8 . . ?
C65 C64 C63 119.0(3) . . yes
C65 C64 H64A 120.5 . . ?
C63 C64 H64A 120.5 . . ?
C64 C65 C66 120.7(3) . . yes
C64 C65 H65A 119.7 . . ?
C66 C65 H65A 119.7 . . ?
C65 C66 C61 120.8(3) . . yes
C65 C66 H66A 119.6 . . ?
C61 C66 H66A 119.6 . . ?
F3 B1 F4 109.7(3) . . yes
F3 B1 F2 109.0(3) . . yes
F4 B1 F2 109.4(3) . . yes
F3 B1 F1 110.3(2) . . yes
F4 B1 F1 109.3(3) . . yes
F2 B1 F1 109.1(2) . . yes

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.636
_refine_diff_density_min         -1.440
_refine_diff_density_rms         0.086

# File processed with modiCIFer Dec. 16,2005. I.A.Guzei, UW-Madison.