# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
#TrackingRef '- CCSD819488.cif'

_audit_creation_method           'APEX2 v2011.2-0'

_publ_contact_author_name        'Paul I.P.Elliott'
_publ_contact_author_address     
;
;
_publ_contact_author_email       P.I.Elliott@hud.ac.uk
_publ_contact_author_fax         ?
_publ_contact_author_phone       ?

_publ_section_title              
;
;
_publ_section_abstract           
;
;
_publ_section_references         
;
;
_publ_section_comment            
;
;
loop_
_publ_author_name
'Baljinder S. Uppal'
'Rebecca K. Booth'
'Noreen Ali'
'Cindy Lockwood'
'Craig R. Ricea'
'Paul I.P.Elliott'

data_I
_database_code_depnum_ccdc_archive 'CCDC 819488'
#TrackingRef '- CCSD819488.cif'

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H21 F6 N5 O3 P Re'
_chemical_formula_iupac          ?
_chemical_formula_weight         758.63

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   13.5102(5)
_cell_length_b                   19.4031(6)
_cell_length_c                   20.6142(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5403.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.3202
_cell_measurement_theta_max      30.5196
_cell_measurement_temperature    110.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.080
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2944

_exptl_absorpt_coefficient_mu    4.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_T_max  0.71

_exptl_special_details           
;
;

_diffrn_ambient_temperature      110.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            33854
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_full        30.03
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       29

_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.
;

_reflns_number_total             7884
_reflns_number_gt                6051
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1145
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.947
_refine_ls_number_reflns         7884
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+25.5269P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.629
_refine_diff_density_min         -2.573
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2009, 9, 0, 0'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re Re1 0.105313(12) 0.181146(8) 0.462271(8) 0.01685(6) Uani d . 1 . .
P P1 0.37463(9) 0.09325(6) 0.66290(6) 0.0257(2) Uani d . 1 . .
F F1 0.3781(3) 0.0853(2) 0.58667(18) 0.0558(10) Uani d . 1 . .
F F2 0.2585(3) 0.1047(3) 0.6596(3) 0.0852(16) Uani d . 1 . .
F F3 0.3553(5) 0.0127(2) 0.6708(2) 0.0870(18) Uani d . 1 . .
F F4 0.4888(3) 0.0810(3) 0.6697(2) 0.0814(16) Uani d . 1 . .
F F5 0.3702(3) 0.10102(19) 0.74087(16) 0.0442(8) Uani d . 1 . .
F F6 0.3901(4) 0.17262(19) 0.6570(2) 0.0723(17) Uani d . 1 . .
O O1 -0.0589(3) 0.2711(2) 0.5203(2) 0.0354(8) Uani d . 1 . .
O O2 0.0655(3) 0.0805(2) 0.57389(19) 0.0381(9) Uani d . 1 . .
O O3 0.2461(3) 0.25751(19) 0.55550(17) 0.0300(7) Uani d . 1 . .
C C27 0.0027(4) 0.2389(2) 0.4971(2) 0.0247(9) Uani d . 1 . .
N N2 0.2072(3) 0.11071(17) 0.41583(19) 0.0203(7) Uani d . 1 . .
N N3 0.0151(3) 0.12222(18) 0.39512(18) 0.0207(7) Uani d . 1 . .
C C25 0.2007(3) 0.3579(2) 0.4207(2) 0.0221(8) Uani d . 1 . .
C C26 0.1248(4) 0.3845(2) 0.4602(2) 0.0238(9) Uani d . 1 . .
H H26 0.0586 0.3691 0.4547 0.029 Uiso calc R 1 . .
C C1 0.0809(4) 0.1182(3) 0.5321(2) 0.0249(9) Uani d . 1 . .
C C2 0.1695(3) 0.0678(2) 0.3697(2) 0.0197(8) Uani d . 1 . .
C C3 0.0613(3) 0.0726(2) 0.3604(2) 0.0205(8) Uani d . 1 . .
C C4 -0.0827(4) 0.1308(3) 0.3876(2) 0.0279(10) Uani d . 1 . .
H H4 -0.1148 0.1669 0.4105 0.033 Uiso calc R 1 . .
C C5 -0.1385(4) 0.0889(3) 0.3474(2) 0.0313(10) Uani d . 1 . .
H H5 -0.2077 0.0964 0.3427 0.038 Uiso calc R 1 . .
C C6 -0.0926(4) 0.0363(3) 0.3144(3) 0.0331(11) Uani d . 1 . .
H H6 -0.1301 0.0056 0.2881 0.04 Uiso calc R 1 . .
C C7 0.0087(4) 0.0285(2) 0.3199(2) 0.0296(10) Uani d . 1 . .
H H7 0.042 -0.0065 0.2963 0.035 Uiso calc R 1 . .
C C8 0.2298(4) 0.0231(2) 0.3354(2) 0.0282(10) Uani d . 1 . .
H H8 0.2026 -0.0057 0.3027 0.034 Uiso calc R 1 . .
C C9 0.3303(4) 0.0204(3) 0.3491(3) 0.0321(11) Uani d . 1 . .
H H9 0.3725 -0.0106 0.3266 0.039 Uiso calc R 1 . .
C C10 0.3677(4) 0.0639(3) 0.3962(3) 0.0334(11) Uani d . 1 . .
H H10 0.4365 0.0638 0.4058 0.04 Uiso calc R 1 . .
C C11 0.3048(3) 0.1074(2) 0.4291(2) 0.0255(9) Uani d . 1 . .
H H11 0.3311 0.136 0.4623 0.031 Uiso calc R 1 . .
N N4 0.1374(3) 0.24472(18) 0.37654(18) 0.0205(7) Uani d . 1 . .
N N5 0.1257(3) 0.21421(19) 0.31933(19) 0.0238(8) Uani d . 1 . .
N N1 0.1576(4) 0.2593(2) 0.2754(2) 0.0285(9) Uani d . 1 . .
C C15 0.1505(5) 0.2427(3) 0.2061(2) 0.0403(14) Uani d . 1 . .
H H15A 0.1586 0.1924 0.1997 0.048 Uiso calc R 1 . .
H H15B 0.2039 0.2665 0.182 0.048 Uiso calc R 1 . .
C C16 0.0468(8) 0.2662(5) 0.1792(4) 0.077(3) Uani d . 1 . .
H H16A 0.0386 0.3159 0.1888 0.092 Uiso calc R 1 . .
H H16B 0.0477 0.2611 0.1314 0.092 Uiso calc R 1 . .
C C17 -0.0392(6) 0.2302(5) 0.2038(4) 0.067(2) Uani d . 1 . .
H H17A -0.03 0.1804 0.1982 0.101 Uiso calc R 1 . .
H H17B -0.0981 0.245 0.1799 0.101 Uiso calc R 1 . .
H H17C -0.0476 0.2407 0.25 0.101 Uiso calc R 1 . .
C C18 0.1901(4) 0.3180(2) 0.3027(2) 0.0280(10) Uani d . 1 . .
H H18 0.2164 0.3573 0.2812 0.034 Uiso calc R 1 . .
C C14 0.1773(4) 0.3091(2) 0.3674(2) 0.0213(8) Uani d . 1 . .
C C20 0.1472(4) 0.4331(2) 0.5073(3) 0.0293(10) Uani d . 1 . .
H H20 0.0964 0.4506 0.5346 0.035 Uiso calc R 1 . .
C C21 0.2440(4) 0.4563(2) 0.5145(2) 0.0285(10) Uani d . 1 . .
H H21 0.2591 0.4899 0.5466 0.034 Uiso calc R 1 . .
C C22 0.3181(4) 0.4309(2) 0.4753(3) 0.0285(10) Uani d . 1 . .
H H22 0.3838 0.4475 0.4803 0.034 Uiso calc R 1 . .
C C23 0.2976(4) 0.3816(2) 0.4289(2) 0.0254(9) Uani d . 1 . .
H H23 0.3494 0.3638 0.4025 0.031 Uiso calc R 1 . .
C C24 0.1957(3) 0.2297(2) 0.5185(2) 0.0237(9) Uani d . 1 . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Re1 0.01924(10) 0.01518(9) 0.01611(9) 0.00019(6) -0.00005(6) 0.00076(5)
P1 0.0244(6) 0.0240(5) 0.0286(6) 0.0006(5) 0.0025(5) 0.0008(5)
F1 0.081(3) 0.056(2) 0.0304(18) -0.013(2) 0.0002(18) -0.0068(17)
F2 0.031(2) 0.143(5) 0.082(3) 0.005(3) -0.006(2) -0.011(3)
F3 0.174(6) 0.0297(19) 0.058(3) -0.026(3) -0.008(3) 0.0015(19)
F4 0.032(2) 0.140(5) 0.072(3) 0.030(3) 0.004(2) -0.002(3)
F5 0.058(2) 0.0432(19) 0.0313(17) 0.0056(17) 0.0069(16) 0.0001(14)
F6 0.138(5) 0.0266(17) 0.052(3) -0.017(2) -0.031(3) 0.0098(17)
O1 0.033(2) 0.0352(19) 0.0379(19) 0.0107(16) -0.0008(17) -0.0087(16)
O2 0.038(2) 0.043(2) 0.033(2) -0.0061(18) -0.0009(17) 0.0166(17)
O3 0.0297(18) 0.0341(18) 0.0263(16) -0.0064(15) -0.0044(15) -0.0005(14)
C27 0.024(2) 0.027(2) 0.023(2) -0.0004(18) -0.0030(17) -0.0024(17)
N2 0.0221(18) 0.0139(15) 0.0249(18) -0.0025(13) -0.0003(15) 0.0014(13)
N3 0.0213(17) 0.0167(15) 0.0241(18) -0.0010(13) -0.0004(14) -0.0004(13)
C25 0.027(2) 0.0141(17) 0.025(2) -0.0023(16) -0.0003(17) 0.0052(15)
C26 0.027(2) 0.0194(19) 0.025(2) -0.0058(17) 0.0014(18) 0.0007(16)
C1 0.024(2) 0.025(2) 0.025(2) -0.0016(18) -0.0055(17) 0.0046(17)
C2 0.024(2) 0.0149(17) 0.0201(19) -0.0010(16) 0.0029(16) 0.0035(15)
C3 0.023(2) 0.0182(18) 0.0202(19) -0.0024(16) -0.0015(16) 0.0028(15)
C4 0.026(2) 0.031(2) 0.027(2) 0.0002(19) -0.0014(19) 0.0023(19)
C5 0.023(2) 0.042(3) 0.028(2) -0.006(2) -0.0039(19) 0.004(2)
C6 0.033(3) 0.042(3) 0.025(2) -0.015(2) -0.006(2) 0.003(2)
C7 0.040(3) 0.025(2) 0.024(2) -0.006(2) -0.001(2) -0.0012(17)
C8 0.037(3) 0.021(2) 0.026(2) 0.0017(19) 0.006(2) -0.0012(18)
C9 0.036(3) 0.028(2) 0.032(3) 0.008(2) 0.007(2) 0.003(2)
C10 0.021(2) 0.036(3) 0.043(3) 0.007(2) 0.005(2) 0.009(2)
C11 0.020(2) 0.023(2) 0.033(2) 0.0021(17) -0.0002(18) 0.0034(18)
N4 0.0235(17) 0.0148(15) 0.0233(18) -0.0007(14) 0.0001(15) 0.0007(13)
N5 0.037(2) 0.0153(16) 0.0196(17) -0.0035(15) 0.0008(16) -0.0005(14)
N1 0.042(2) 0.0247(19) 0.0192(18) -0.0044(17) 0.0047(17) 0.0002(15)
C15 0.062(4) 0.041(3) 0.018(2) -0.012(3) 0.005(2) 0.000(2)
C16 0.125(9) 0.074(5) 0.032(3) -0.001(6) -0.014(4) 0.001(3)
C17 0.060(5) 0.093(6) 0.050(4) 0.003(5) -0.007(4) -0.010(4)
C18 0.037(3) 0.023(2) 0.024(2) -0.0075(19) 0.005(2) 0.0028(17)
C14 0.026(2) 0.0213(19) 0.0161(18) -0.0037(17) 0.0021(16) -0.0028(15)
C20 0.035(3) 0.020(2) 0.033(3) -0.0018(19) 0.006(2) -0.0017(18)
C21 0.039(3) 0.021(2) 0.025(2) 0.003(2) -0.003(2) -0.0025(18)
C22 0.028(2) 0.023(2) 0.035(2) -0.0027(19) -0.009(2) 0.0048(18)
C23 0.025(2) 0.0201(19) 0.031(2) 0.0005(17) 0.0007(19) 0.0034(17)
C24 0.022(2) 0.024(2) 0.025(2) -0.0004(17) 0.0052(17) 0.0017(17)

_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Re1 C1 . 1.915(5) ?
Re1 C27 . 1.922(5) ?
Re1 C24 . 1.930(5) ?
Re1 N2 . 2.164(4) ?
Re1 N3 . 2.170(4) ?
Re1 N4 . 2.198(4) ?
P1 F6 . 1.559(4) ?
P1 F4 . 1.568(4) ?
P1 F1 . 1.580(4) ?
P1 F2 . 1.586(4) ?
P1 F3 . 1.592(4) ?
P1 F5 . 1.615(4) ?
O1 C27 . 1.145(6) ?
O2 C1 . 1.150(6) ?
O3 C24 . 1.155(6) ?
N2 C11 . 1.348(6) ?
N2 C2 . 1.363(6) ?
N3 C4 . 1.341(6) ?
N3 C3 . 1.353(6) ?
C25 C23 . 1.397(6) ?
C25 C26 . 1.408(7) ?
C25 C14 . 1.484(6) ?
C26 C20 . 1.387(7) ?
C26 H26 . 0.95 ?
C2 C8 . 1.385(6) ?
C2 C3 . 1.477(6) ?
C3 C7 . 1.390(6) ?
C4 C5 . 1.385(7) ?
C4 H4 . 0.95 ?
C5 C6 . 1.375(8) ?
C5 H5 . 0.95 ?
C6 C7 . 1.382(8) ?
C6 H6 . 0.95 ?
C7 H7 . 0.95 ?
C8 C9 . 1.388(8) ?
C8 H8 . 0.95 ?
C9 C10 . 1.382(8) ?
C9 H9 . 0.95 ?
C10 C11 . 1.376(7) ?
C10 H10 . 0.95 ?
C11 H11 . 0.95 ?
N4 N5 . 1.329(5) ?
N4 C14 . 1.373(5) ?
N5 N1 . 1.331(5) ?
N1 C18 . 1.343(6) ?
N1 C15 . 1.469(6) ?
C15 C16 . 1.574(12) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 C17 . 1.447(13) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 C14 . 1.357(6) ?
C18 H18 . 0.95 ?
C20 C21 . 1.391(8) ?
C20 H20 . 0.95 ?
C21 C22 . 1.377(7) ?
C21 H21 . 0.95 ?
C22 C23 . 1.382(7) ?
C22 H22 . 0.95 ?
C23 H23 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Re1 C27 . . 88.1(2) ?
C1 Re1 C24 . . 88.2(2) ?
C27 Re1 C24 . . 86.9(2) ?
C1 Re1 N2 . . 92.26(18) ?
C27 Re1 N2 . . 173.16(17) ?
C24 Re1 N2 . . 99.89(17) ?
C1 Re1 N3 . . 92.69(17) ?
C27 Re1 N3 . . 98.09(17) ?
C24 Re1 N3 . . 174.92(17) ?
N2 Re1 N3 . . 75.07(14) ?
C1 Re1 N4 . . 174.50(18) ?
C27 Re1 N4 . . 96.63(17) ?
C24 Re1 N4 . . 94.82(17) ?
N2 Re1 N4 . . 82.70(14) ?
N3 Re1 N4 . . 83.90(14) ?
F6 P1 F4 . . 91.4(3) ?
F6 P1 F1 . . 90.8(2) ?
F4 P1 F1 . . 92.6(3) ?
F6 P1 F2 . . 89.4(3) ?
F4 P1 F2 . . 177.3(3) ?
F1 P1 F2 . . 90.0(3) ?
F6 P1 F3 . . 177.7(3) ?
F4 P1 F3 . . 90.2(4) ?
F1 P1 F3 . . 90.6(2) ?
F2 P1 F3 . . 88.8(4) ?
F6 P1 F5 . . 89.5(2) ?
F4 P1 F5 . . 87.8(2) ?
F1 P1 F5 . . 179.5(2) ?
F2 P1 F5 . . 89.6(2) ?
F3 P1 F5 . . 89.0(2) ?
O1 C27 Re1 . . 176.6(4) ?
C11 N2 C2 . . 118.6(4) ?
C11 N2 Re1 . . 124.3(3) ?
C2 N2 Re1 . . 117.1(3) ?
C4 N3 C3 . . 118.8(4) ?
C4 N3 Re1 . . 124.2(3) ?
C3 N3 Re1 . . 117.0(3) ?
C23 C25 C26 . . 119.5(4) ?
C23 C25 C14 . . 120.0(4) ?
C26 C25 C14 . . 120.4(4) ?
C20 C26 C25 . . 119.7(5) ?
C20 C26 H26 . . 120.2 ?
C25 C26 H26 . . 120.2 ?
O2 C1 Re1 . . 179.4(5) ?
N2 C2 C8 . . 121.2(4) ?
N2 C2 C3 . . 115.0(4) ?
C8 C2 C3 . . 123.8(4) ?
N3 C3 C7 . . 121.3(4) ?
N3 C3 C2 . . 115.6(4) ?
C7 C3 C2 . . 123.0(4) ?
N3 C4 C5 . . 122.2(5) ?
N3 C4 H4 . . 118.9 ?
C5 C4 H4 . . 118.9 ?
C6 C5 C4 . . 119.1(5) ?
C6 C5 H5 . . 120.4 ?
C4 C5 H5 . . 120.4 ?
C5 C6 C7 . . 119.1(5) ?
C5 C6 H6 . . 120.4 ?
C7 C6 H6 . . 120.4 ?
C6 C7 C3 . . 119.3(5) ?
C6 C7 H7 . . 120.3 ?
C3 C7 H7 . . 120.3 ?
C2 C8 C9 . . 119.7(5) ?
C2 C8 H8 . . 120.1 ?
C9 C8 H8 . . 120.1 ?
C10 C9 C8 . . 118.5(5) ?
C10 C9 H9 . . 120.7 ?
C8 C9 H9 . . 120.7 ?
C11 C10 C9 . . 119.6(5) ?
C11 C10 H10 . . 120.2 ?
C9 C10 H10 . . 120.2 ?
N2 C11 C10 . . 122.3(5) ?
N2 C11 H11 . . 118.9 ?
C10 C11 H11 . . 118.9 ?
N5 N4 C14 . . 109.3(4) ?
N5 N4 Re1 . . 116.1(3) ?
C14 N4 Re1 . . 134.2(3) ?
N4 N5 N1 . . 105.8(3) ?
N5 N1 C18 . . 112.2(4) ?
N5 N1 C15 . . 119.8(4) ?
C18 N1 C15 . . 127.9(4) ?
N1 C15 C16 . . 109.7(5) ?
N1 C15 H15A . . 109.7 ?
C16 C15 H15A . . 109.7 ?
N1 C15 H15B . . 109.7 ?
C16 C15 H15B . . 109.7 ?
H15A C15 H15B . . 108.2 ?
C17 C16 C15 . . 116.8(7) ?
C17 C16 H16A . . 108.1 ?
C15 C16 H16A . . 108.1 ?
C17 C16 H16B . . 108.1 ?
C15 C16 H16B . . 108.1 ?
H16A C16 H16B . . 107.3 ?
C16 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C16 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
N1 C18 C14 . . 105.2(4) ?
N1 C18 H18 . . 127.4 ?
C14 C18 H18 . . 127.4 ?
C18 C14 N4 . . 107.5(4) ?
C18 C14 C25 . . 128.2(4) ?
N4 C14 C25 . . 124.3(4) ?
C26 C20 C21 . . 120.0(5) ?
C26 C20 H20 . . 120.0 ?
C21 C20 H20 . . 120.0 ?
C22 C21 C20 . . 120.4(5) ?
C22 C21 H21 . . 119.8 ?
C20 C21 H21 . . 119.8 ?
C21 C22 C23 . . 120.6(5) ?
C21 C22 H22 . . 119.7 ?
C23 C22 H22 . . 119.7 ?
C22 C23 C25 . . 119.9(5) ?
C22 C23 H23 . . 120.0 ?
C25 C23 H23 . . 120.0 ?
O3 C24 Re1 . . 175.6(4) ?


data_Bal_RePhtzMe
_database_code_depnum_ccdc_archive 'CCDC 819489'
#TrackingRef 'Bal_RePhtzMe.cif'

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H17 F6 N5 O3 P Re'
_chemical_formula_iupac          ?
_chemical_formula_weight         730.58

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.1896(14)
_cell_length_b                   8.5518(3)
_cell_length_c                   17.3133(7)
_cell_angle_alpha                90
_cell_angle_beta                 116.0810(10)
_cell_angle_gamma                90
_cell_volume                     4812.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9639
_cell_measurement_theta_min      3.0346
_cell_measurement_theta_max      36.4069
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2816

_exptl_absorpt_coefficient_mu    5.199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_T_max  0.62

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            41739
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         34.97
_diffrn_reflns_theta_full        34.97
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27

_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.
;

_reflns_number_total             10543
_reflns_number_gt                8959
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0210
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0484
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_number_reflns         10543
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0190P)^2^+8.6316P] where P=(Fo^2^+2Fc^2^)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.635
_refine_diff_density_min         -1.181
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2009, 9, 0, 0'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re Re1 0.602397(2) 0.244224(7) 0.865345(4) 0.01141(2) Uani d . 1 . .
P P3 0.686569(15) 0.67790(5) 0.08547(3) 0.01776(8) Uani d . 1 . .
F F1 0.72506(5) 0.77310(16) 0.15426(12) 0.0446(4) Uani d . 1 . .
F F2 0.70505(6) 0.6893(2) 0.01792(12) 0.0597(5) Uani d . 1 . .
F F3 0.71071(4) 0.51759(14) 0.12129(9) 0.0310(3) Uani d . 1 . .
F F4 0.64773(5) 0.58517(18) 0.01794(10) 0.0518(5) Uani d . 1 . .
F F5 0.66783(4) 0.66914(16) 0.15318(9) 0.0337(3) Uani d . 1 . .
F F6 0.66243(4) 0.84174(14) 0.05041(7) 0.0249(2) Uani d . 1 . .
N N1 0.57432(4) 0.25233(15) 0.72571(9) 0.0133(2) Uani d . 1 . .
N N2 0.63532(4) 0.07127(16) 0.82773(8) 0.0124(2) Uani d . 1 . .
N N3 0.65069(4) 0.39074(15) 0.85531(8) 0.0121(2) Uani d . 1 . .
N N4 0.68821(4) 0.33279(16) 0.89637(9) 0.0152(2) Uani d . 1 . .
N N5 0.71188(4) 0.40941(16) 0.86852(9) 0.0146(2) Uani d . 1 . .
O O1 0.65473(4) 0.21250(16) 1.06104(8) 0.0207(3) Uani d . 1 . .
O O2 0.55267(4) 0.50579(17) 0.89796(9) 0.0237(3) Uani d . 1 . .
O O3 0.54018(5) 0.01742(19) 0.88047(11) 0.0329(4) Uani d . 1 . .
C C1 0.54032(5) 0.3347(2) 0.67630(11) 0.0172(3) Uani d . 1 . .
H H1 0.5262 0.389 0.7032 0.021 Uiso calc R 1 . .
C C2 0.52520(5) 0.3432(2) 0.58771(11) 0.0193(3) Uani d . 1 . .
H H2 0.501 0.4011 0.5544 0.023 Uiso calc R 1 . .
C C3 0.54609(6) 0.2657(2) 0.54840(11) 0.0200(3) Uani d . 1 . .
H H3 0.5367 0.2717 0.4879 0.024 Uiso calc R 1 . .
C C4 0.58084(5) 0.1797(2) 0.59858(10) 0.0174(3) Uani d . 1 . .
H H4 0.5955 0.1255 0.5728 0.021 Uiso calc R 1 . .
C C5 0.59422(5) 0.17319(19) 0.68731(10) 0.0136(3) Uani d . 1 . .
C C6 0.62979(5) 0.07954(18) 0.74509(10) 0.0123(3) Uani d . 1 . .
C C7 0.65643(6) 0.00612(19) 0.71861(11) 0.0165(3) Uani d . 1 . .
H H7 0.6521 0.0135 0.6605 0.02 Uiso calc R 1 . .
C C8 0.68939(6) -0.0780(2) 0.77781(11) 0.0186(3) Uani d . 1 . .
H H8 0.7086 -0.1253 0.7613 0.022 Uiso calc R 1 . .
C C9 0.69418(6) -0.0925(2) 0.86145(11) 0.0179(3) Uani d . 1 . .
H H9 0.716 -0.1529 0.9025 0.021 Uiso calc R 1 . .
C C10 0.66641(5) -0.01710(19) 0.88370(10) 0.0158(3) Uani d . 1 . .
H H10 0.6694 -0.028 0.9408 0.019 Uiso calc R 1 . .
C C11 0.75475(6) 0.3627(2) 0.89708(13) 0.0221(3) Uani d . 1 . .
H H11A 0.767 0.3377 0.9586 0.033 Uiso calc R 1 . .
H H11B 0.7701 0.4487 0.8872 0.033 Uiso calc R 1 . .
H H11C 0.7559 0.2705 0.8647 0.033 Uiso calc R 1 . .
C C12 0.69034(5) 0.51875(19) 0.81025(11) 0.0148(3) Uani d . 1 . .
H H12 0.7003 0.5884 0.7811 0.018 Uiso calc R 1 . .
C C13 0.65082(5) 0.50860(18) 0.80175(10) 0.0126(3) Uani d . 1 . .
C C14 0.61511(5) 0.60499(18) 0.74751(10) 0.0134(3) Uani d . 1 . .
C C15 0.60528(5) 0.6259(2) 0.66062(11) 0.0165(3) Uani d . 1 . .
H H15 0.6209 0.5743 0.6362 0.02 Uiso calc R 1 . .
C C16 0.57257(6) 0.7224(2) 0.60964(12) 0.0204(3) Uani d . 1 . .
H H16 0.5661 0.7374 0.5507 0.025 Uiso calc R 1 . .
C C17 0.54938(6) 0.7967(2) 0.64490(13) 0.0218(3) Uani d . 1 . .
H H17 0.527 0.8617 0.6099 0.026 Uiso calc R 1 . .
C C18 0.55888(6) 0.7762(2) 0.73129(13) 0.0209(3) Uani d . 1 . .
H H18 0.5428 0.8261 0.755 0.025 Uiso calc R 1 . .
C C19 0.59213(5) 0.6823(2) 0.78310(11) 0.0171(3) Uani d . 1 . .
H H19 0.5992 0.6708 0.8425 0.02 Uiso calc R 1 . .
C C20 0.63499(5) 0.22616(19) 0.98818(11) 0.0150(3) Uani d . 1 . .
C C21 0.57217(5) 0.4104(2) 0.88620(11) 0.0160(3) Uani d . 1 . .
C C22 0.56328(6) 0.1014(2) 0.87296(12) 0.0196(3) Uani d . 1 . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Re1 0.01119(3) 0.01330(3) 0.01149(3) -0.00123(2) 0.00658(2) -0.00033(2)
P3 0.0173(2) 0.01788(19) 0.01910(19) 0.00197(16) 0.00892(17) 0.00221(15)
F1 0.0236(7) 0.0247(6) 0.0638(10) -0.0064(5) -0.0008(7) 0.0011(6)
F2 0.0784(13) 0.0699(11) 0.0634(11) 0.0443(10) 0.0612(11) 0.0357(9)
F3 0.0304(7) 0.0209(5) 0.0406(7) 0.0080(5) 0.0148(6) 0.0047(5)
F4 0.0402(9) 0.0382(8) 0.0454(9) 0.0033(7) -0.0100(7) -0.0173(7)
F5 0.0444(8) 0.0310(7) 0.0402(7) 0.0114(6) 0.0320(7) 0.0168(5)
F6 0.0304(6) 0.0243(5) 0.0263(5) 0.0098(5) 0.0183(5) 0.0109(4)
N1 0.0105(5) 0.0161(6) 0.0125(5) -0.0020(5) 0.0043(4) -0.0007(4)
N2 0.0135(6) 0.0122(5) 0.0128(5) -0.0014(5) 0.0070(5) 0.0003(4)
N3 0.0108(6) 0.0131(5) 0.0122(5) -0.0011(4) 0.0048(5) 0.0001(4)
N4 0.0125(6) 0.0148(6) 0.0167(6) -0.0005(5) 0.0049(5) 0.0025(5)
N5 0.0118(6) 0.0141(6) 0.0182(6) -0.0005(5) 0.0068(5) 0.0007(5)
O1 0.0237(7) 0.0246(6) 0.0153(5) 0.0031(5) 0.0099(5) 0.0026(4)
O2 0.0209(7) 0.0244(6) 0.0304(7) 0.0012(5) 0.0156(6) -0.0034(5)
O3 0.0363(9) 0.0320(8) 0.0433(9) -0.0155(7) 0.0295(8) -0.0072(7)
C1 0.0124(7) 0.0197(7) 0.0179(7) -0.0004(6) 0.0050(6) 0.0004(6)
C2 0.0131(7) 0.0235(8) 0.0176(7) -0.0011(6) 0.0034(6) 0.0038(6)
C3 0.0164(7) 0.0270(9) 0.0138(6) -0.0034(6) 0.0042(6) 0.0032(6)
C4 0.0171(8) 0.0221(8) 0.0131(6) -0.0015(6) 0.0066(6) 0.0000(5)
C5 0.0135(7) 0.0146(6) 0.0133(6) -0.0025(5) 0.0064(5) -0.0007(5)
C6 0.0130(7) 0.0128(6) 0.0118(6) -0.0016(5) 0.0060(5) -0.0006(5)
C7 0.0203(8) 0.0159(7) 0.0163(7) 0.0001(6) 0.0108(6) -0.0009(5)
C8 0.0193(8) 0.0169(7) 0.0227(8) 0.0024(6) 0.0121(7) 0.0002(6)
C9 0.0175(8) 0.0159(7) 0.0199(7) 0.0028(6) 0.0079(6) 0.0022(5)
C10 0.0187(8) 0.0141(6) 0.0148(6) -0.0001(6) 0.0077(6) 0.0013(5)
C11 0.0128(8) 0.0202(8) 0.0317(9) 0.0022(6) 0.0084(7) 0.0058(7)
C12 0.0140(7) 0.0141(6) 0.0177(7) -0.0001(5) 0.0082(6) 0.0026(5)
C13 0.0134(7) 0.0123(6) 0.0125(6) -0.0012(5) 0.0059(5) -0.0001(5)
C14 0.0108(7) 0.0122(6) 0.0158(6) -0.0013(5) 0.0046(5) 0.0008(5)
C15 0.0148(7) 0.0177(7) 0.0168(7) 0.0003(6) 0.0067(6) 0.0026(5)
C16 0.0168(8) 0.0202(8) 0.0193(7) -0.0009(6) 0.0033(6) 0.0039(6)
C17 0.0124(8) 0.0180(7) 0.0280(9) 0.0014(6) 0.0025(6) 0.0019(6)
C18 0.0156(8) 0.0174(7) 0.0292(9) 0.0019(6) 0.0094(7) -0.0028(6)
C19 0.0159(8) 0.0161(7) 0.0207(7) -0.0011(6) 0.0095(6) -0.0015(5)
C20 0.0160(7) 0.0158(7) 0.0168(6) -0.0002(5) 0.0105(6) -0.0002(5)
C21 0.0134(7) 0.0199(7) 0.0164(7) -0.0023(6) 0.0081(6) -0.0010(5)
C22 0.0202(8) 0.0202(8) 0.0223(8) -0.0038(6) 0.0130(7) -0.0034(6)

_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Re1 C22 . 1.9176(18) ?
Re1 C21 . 1.9221(18) ?
Re1 C20 . 1.9319(17) ?
Re1 N2 . 2.1711(14) ?
Re1 N1 . 2.1730(13) ?
Re1 N3 . 2.2186(14) ?
P3 F2 . 1.5851(15) ?
P3 F4 . 1.5895(15) ?
P3 F5 . 1.5933(13) ?
P3 F3 . 1.5972(13) ?
P3 F1 . 1.6008(15) ?
P3 F6 . 1.6213(12) ?
N1 C1 . 1.348(2) ?
N1 C5 . 1.356(2) ?
N2 C10 . 1.348(2) ?
N2 C6 . 1.3566(19) ?
N3 N4 . 1.321(2) ?
N3 C13 . 1.371(2) ?
N4 N5 . 1.326(2) ?
N5 C12 . 1.345(2) ?
N5 C11 . 1.462(2) ?
O1 C20 . 1.150(2) ?
O2 C21 . 1.154(2) ?
O3 C22 . 1.152(2) ?
C1 C2 . 1.385(2) ?
C2 C3 . 1.388(3) ?
C3 C4 . 1.385(3) ?
C4 C5 . 1.394(2) ?
C5 C6 . 1.472(2) ?
C6 C7 . 1.386(2) ?
C7 C8 . 1.384(2) ?
C8 C9 . 1.386(2) ?
C9 C10 . 1.384(2) ?
C12 C13 . 1.374(2) ?
C13 C14 . 1.471(2) ?
C14 C15 . 1.397(2) ?
C14 C19 . 1.400(2) ?
C15 C16 . 1.394(2) ?
C16 C17 . 1.390(3) ?
C17 C18 . 1.391(3) ?
C18 C19 . 1.396(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C22 Re1 C21 . . 87.69(8) ?
C22 Re1 C20 . . 89.16(7) ?
C21 Re1 C20 . . 88.56(7) ?
C22 Re1 N2 . . 96.07(7) ?
C21 Re1 N2 . . 173.13(6) ?
C20 Re1 N2 . . 97.22(6) ?
C22 Re1 N1 . . 95.66(7) ?
C21 Re1 N1 . . 99.15(6) ?
C20 Re1 N1 . . 171.05(6) ?
N2 Re1 N1 . . 74.80(5) ?
C22 Re1 N3 . . 174.82(7) ?
C21 Re1 N3 . . 97.48(6) ?
C20 Re1 N3 . . 90.61(6) ?
N2 Re1 N3 . . 78.82(5) ?
N1 Re1 N3 . . 83.92(5) ?
F2 P3 F4 . . 90.65(12) ?
F2 P3 F5 . . 179.16(9) ?
F4 P3 F5 . . 89.60(10) ?
F2 P3 F3 . . 90.17(8) ?
F4 P3 F3 . . 90.76(8) ?
F5 P3 F3 . . 90.63(7) ?
F2 P3 F1 . . 90.37(12) ?
F4 P3 F1 . . 178.76(10) ?
F5 P3 F1 . . 89.37(10) ?
F3 P3 F1 . . 89.95(8) ?
F2 P3 F6 . . 90.20(8) ?
F4 P3 F6 . . 89.95(8) ?
F5 P3 F6 . . 89.00(6) ?
F3 P3 F6 . . 179.20(9) ?
F1 P3 F6 . . 89.34(7) ?
C1 N1 C5 . . 118.88(14) ?
C1 N1 Re1 . . 124.94(11) ?
C5 N1 Re1 . . 116.11(10) ?
C10 N2 C6 . . 118.48(14) ?
C10 N2 Re1 . . 124.12(11) ?
C6 N2 Re1 . . 115.78(10) ?
N4 N3 C13 . . 109.35(13) ?
N4 N3 Re1 . . 113.87(10) ?
C13 N3 Re1 . . 134.85(11) ?
N3 N4 N5 . . 107.11(13) ?
N4 N5 C12 . . 111.24(14) ?
N4 N5 C11 . . 120.10(14) ?
C12 N5 C11 . . 128.50(15) ?
N1 C1 C2 . . 122.41(16) ?
C1 C2 C3 . . 118.88(16) ?
C4 C3 C2 . . 119.10(16) ?
C3 C4 C5 . . 119.48(16) ?
N1 C5 C4 . . 121.22(15) ?
N1 C5 C6 . . 115.63(13) ?
C4 C5 C6 . . 123.14(15) ?
N2 C6 C7 . . 121.57(15) ?
N2 C6 C5 . . 115.12(14) ?
C7 C6 C5 . . 123.31(14) ?
C8 C7 C6 . . 119.25(15) ?
C7 C8 C9 . . 119.44(16) ?
C10 C9 C8 . . 118.45(16) ?
N2 C10 C9 . . 122.68(15) ?
N5 C12 C13 . . 105.60(14) ?
N3 C13 C12 . . 106.67(14) ?
N3 C13 C14 . . 125.47(14) ?
C12 C13 C14 . . 127.86(14) ?
C15 C14 C19 . . 119.64(15) ?
C15 C14 C13 . . 119.69(15) ?
C19 C14 C13 . . 120.59(14) ?
C16 C15 C14 . . 120.06(17) ?
C17 C16 C15 . . 120.10(17) ?
C16 C17 C18 . . 120.21(17) ?
C17 C18 C19 . . 119.96(17) ?
C18 C19 C14 . . 120.00(16) ?
O1 C20 Re1 . . 178.56(16) ?
O2 C21 Re1 . . 177.10(15) ?
O3 C22 Re1 . . 177.58(16) ?