#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:10:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179234 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/54/4315434.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_4315434
loop_
_publ_author_name
'Gaston Pourrieux'
'Florencia Fagalde'
'Isabel Romero'
'Xavier Fontrodona'
'Teodor Parella'
'Néstor E. Katz'
_publ_section_title
;
 Electron-, Proton-, and Photon-Induced Spectroscopic Changes in
 Chromophore-Quencher Tricarbonyl(2,2'-Bipyridine)rhenium(I) Complexes
 with 4,4'-Azobis(pyridine)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4084
_journal_page_last               4091
_journal_paper_doi               10.1021/ic901893q
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C23 H16 N6 O3 Re, C F3 O3 S'
_chemical_formula_sum            'C24 H16 F3 N6 O6 Re S'
_chemical_formula_weight         759.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 124.892(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.937(11)
_cell_length_b                   20.144(10)
_cell_length_c                   13.886(6)
_cell_measurement_reflns_used    2431
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      16.87
_cell_measurement_theta_min      2.23
_cell_volume                     5492(4)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT+'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 'ACTA 50'
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       'phi and omega scans'
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17357
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    4.572
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.486390
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS v2.1 2001 BRUKER'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2944
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0367P)²+3.5263P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0698
_reflns_number_gt                5315
_reflns_number_total             6396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901893q_si_002.cif
_cod_data_source_block           katz11g
_cod_database_code               4315434
loop_
_symmetry_equiv_pos_as_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'
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 0.096768(6) 0.191238(6) 0.088024(10) 0.03972(6) Uani 1 1 d . . .
N1 N 0.14345(13) 0.25393(13) 0.0239(2) 0.0417(6) Uani 1 1 d . . .
C1 C 0.16486(19) 0.31623(16) 0.0589(3) 0.0506(8) Uani 1 1 d . . .
H1A H 0.1649 0.3334 0.1211 0.061 Uiso 1 1 calc R . .
O1 O -0.04196(15) 0.25141(16) -0.0968(3) 0.0867(10) Uani 1 1 d . . .
N2 N 0.09894(13) 0.13049(13) -0.0393(2) 0.0413(6) Uani 1 1 d . . .
C2 C 0.18682(18) 0.35584(18) 0.0059(3) 0.0573(9) Uani 1 1 d . . .
H2A H 0.2005 0.3993 0.0313 0.069 Uiso 1 1 calc R . .
O2 O 0.1034(2) 0.28688(18) 0.2665(3) 0.0920(10) Uani 1 1 d . . .
C3 C 0.1884(2) 0.3311(2) -0.0841(3) 0.0572(9) Uani 1 1 d . . .
H3A H 0.2034 0.3573 -0.1203 0.069 Uiso 1 1 calc R . .
N3 N 0.20047(13) 0.15248(13) 0.2186(2) 0.0397(6) Uani 1 1 d . . .
O3 O 0.02903(16) 0.08813(16) 0.1514(3) 0.0827(9) Uani 1 1 d . . .
C4 C 0.16727(17) 0.26631(18) -0.1205(3) 0.0503(8) Uani 1 1 d . . .
H4A H 0.1678 0.2484 -0.1817 0.060 Uiso 1 1 calc R . .
N4 N 0.39879(16) 0.08824(17) 0.4861(3) 0.0609(8) Uani 1 1 d . . .
C5 C 0.14549(15) 0.22855(16) -0.0650(3) 0.0412(7) Uani 1 1 d . . .
N5 N 0.40511(16) 0.02917(16) 0.5023(3) 0.0573(8) Uani 1 1 d . . .
C6 C 0.12259(16) 0.15960(16) -0.0977(3) 0.0424(7) Uani 1 1 d . . .
N6 N 0.60525(17) -0.0372(2) 0.7568(3) 0.0673(9) Uani 1 1 d . . .
C7 C 0.1249(2) 0.1249(2) -0.1815(3) 0.0596(9) Uani 1 1 d . . .
H7A H 0.1400 0.1457 -0.2225 0.071 Uiso 1 1 calc R . .
C8 C 0.1047(2) 0.0595(2) -0.2039(4) 0.0658(11) Uani 1 1 d . . .
H8A H 0.1067 0.0353 -0.2589 0.079 Uiso 1 1 calc R . .
C9 C 0.0818(2) 0.03092(19) -0.1439(3) 0.0588(9) Uani 1 1 d . . .
H9A H 0.0681 -0.0133 -0.1575 0.071 Uiso 1 1 calc R . .
C10 C 0.07888(18) 0.06728(17) -0.0635(3) 0.0501(8) Uani 1 1 d . . .
H10A H 0.0623 0.0472 -0.0243 0.060 Uiso 1 1 calc R . .
C11 C 0.21584(18) 0.08778(17) 0.2290(3) 0.0481(8) Uani 1 1 d . . .
H11A H 0.1821 0.0583 0.1765 0.058 Uiso 1 1 calc R . .
C12 C 0.27900(19) 0.06285(17) 0.3135(3) 0.0528(8) Uani 1 1 d . . .
H12A H 0.2879 0.0176 0.3173 0.063 Uiso 1 1 calc R . .
C13 C 0.32895(18) 0.10636(19) 0.3926(3) 0.0518(8) Uani 1 1 d . . .
C14 C 0.3150(2) 0.17286(19) 0.3819(3) 0.0561(9) Uani 1 1 d . . .
H14A H 0.3484 0.2033 0.4323 0.067 Uiso 1 1 calc R . .
C15 C 0.25049(19) 0.19365(17) 0.2952(3) 0.0492(8) Uani 1 1 d . . .
H15A H 0.2410 0.2388 0.2893 0.059 Uiso 1 1 calc R . .
C16 C 0.47538(17) 0.0110(2) 0.5932(3) 0.0533(9) Uani 1 1 d . . .
C17 C 0.5285(2) 0.0540(2) 0.6591(3) 0.0617(10) Uani 1 1 d . . .
H17A H 0.5218 0.0997 0.6501 0.074 Uiso 1 1 calc R . .
C18 C 0.5931(2) 0.0275(2) 0.7401(3) 0.0665(11) Uani 1 1 d . . .
H18A H 0.6293 0.0567 0.7846 0.080 Uiso 1 1 calc R . .
C19 C 0.5523(2) -0.0771(2) 0.6914(4) 0.0670(11) Uani 1 1 d . . .
H19A H 0.5599 -0.1226 0.7022 0.080 Uiso 1 1 calc R . .
C20 C 0.4878(2) -0.0559(2) 0.6095(3) 0.0610(10) Uani 1 1 d . . .
H20A H 0.4527 -0.0862 0.5654 0.073 Uiso 1 1 calc R . .
C21 C 0.00921(19) 0.22812(18) -0.0277(3) 0.0539(8) Uani 1 1 d . . .
C22 C 0.1016(2) 0.25082(19) 0.2008(3) 0.0565(9) Uani 1 1 d . . .
C23 C 0.05468(19) 0.12710(19) 0.1289(3) 0.0540(8) Uani 1 1 d . . .
S1 S 0.19287(6) 0.11056(5) 0.62988(9) 0.0601(2) Uani 1 1 d . . .
F1 F 0.2268(3) 0.1796(2) 0.5144(4) 0.190(3) Uani 1 1 d . . .
F2 F 0.1272(4) 0.1429(4) 0.4141(4) 0.269(5) Uani 1 1 d . . .
F3 F 0.2038(4) 0.0790(3) 0.4628(7) 0.254(4) Uani 1 1 d . . .
O4 O 0.1784(2) 0.17124(15) 0.6618(4) 0.0950(11) Uani 1 1 d . . .
O5 O 0.14567(18) 0.05804(15) 0.5978(3) 0.0869(10) Uani 1 1 d . . .
O6 O 0.2626(2) 0.0922(2) 0.7108(4) 0.1283(15) Uani 1 1 d . . .
C24 C 0.1875(5) 0.1312(4) 0.4984(6) 0.139(3) 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
C23 Re1 C21 90.10(15) . . ?
C23 Re1 C22 88.65(17) . . ?
C21 Re1 C22 88.19(17) . . ?
C23 Re1 N2 97.04(14) . . ?
C21 Re1 N2 93.41(14) . . ?
C22 Re1 N2 174.08(13) . . ?
C23 Re1 N1 171.87(13) . . ?
C21 Re1 N1 90.18(13) . . ?
C22 Re1 N1 99.48(14) . . ?
N2 Re1 N1 74.83(10) . . ?
C23 Re1 N3 93.03(13) . . ?
C21 Re1 N3 176.86(12) . . ?
C22 Re1 N3 92.09(13) . . ?
N2 Re1 N3 86.01(10) . . ?
N1 Re1 N3 86.69(10) . . ?
C1 N1 C5 118.4(3) . . ?
C1 N1 Re1 125.0(2) . . ?
C5 N1 Re1 116.4(2) . . ?
N1 C1 C2 122.2(4) . . ?
N1 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C10 N2 C6 118.4(3) . . ?
C10 N2 Re1 124.6(2) . . ?
C6 N2 Re1 117.0(2) . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2A 120.1 . . ?
C1 C2 H2A 120.1 . . ?
C2 C3 C4 118.7(3) . . ?
C2 C3 H3A 120.6 . . ?
C4 C3 H3A 120.6 . . ?
C11 N3 C15 116.8(3) . . ?
C11 N3 Re1 122.8(2) . . ?
C15 N3 Re1 120.4(2) . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
N5 N4 C13 111.8(3) . . ?
N1 C5 C4 121.3(3) . . ?
N1 C5 C6 115.8(3) . . ?
C4 C5 C6 122.8(3) . . ?
N4 N5 C16 111.7(3) . . ?
N2 C6 C7 120.9(3) . . ?
N2 C6 C5 115.7(3) . . ?
C7 C6 C5 123.4(3) . . ?
C19 N6 C18 116.6(4) . . ?
C8 C7 C6 119.6(4) . . ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
C9 C8 C7 118.7(3) . . ?
C9 C8 H8A 120.7 . . ?
C7 C8 H8A 120.7 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
N2 C10 C9 122.4(3) . . ?
N2 C10 H10A 118.8 . . ?
C9 C10 H10A 118.8 . . ?
N3 C11 C12 123.3(3) . . ?
N3 C11 H11A 118.4 . . ?
C12 C11 H11A 118.4 . . ?
C11 C12 C13 118.5(3) . . ?
C11 C12 H12A 120.8 . . ?
C13 C12 H12A 120.8 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 N4 115.2(3) . . ?
C12 C13 N4 125.4(3) . . ?
C13 C14 C15 118.5(4) . . ?
C13 C14 H14A 120.8 . . ?
C15 C14 H14A 120.8 . . ?
N3 C15 C14 123.6(3) . . ?
N3 C15 H15A 118.2 . . ?
C14 C15 H15A 118.2 . . ?
C17 C16 C20 118.8(3) . . ?
C17 C16 N5 126.1(4) . . ?
C20 C16 N5 115.0(3) . . ?
C16 C17 C18 118.2(4) . . ?
C16 C17 H17A 120.9 . . ?
C18 C17 H17A 120.9 . . ?
N6 C18 C17 123.2(4) . . ?
N6 C18 H18A 118.4 . . ?
C17 C18 H18A 118.4 . . ?
N6 C19 C20 124.4(4) . . ?
N6 C19 H19A 117.8 . . ?
C20 C19 H19A 117.8 . . ?
C19 C20 C16 118.8(4) . . ?
C19 C20 H20A 120.6 . . ?
C16 C20 H20A 120.6 . . ?
O1 C21 Re1 178.2(3) . . ?
O2 C22 Re1 178.8(4) . . ?
O3 C23 Re1 178.7(4) . . ?
O4 S1 O5 116.7(2) . . ?
O4 S1 O6 111.3(3) . . ?
O5 S1 O6 114.5(3) . . ?
O4 S1 C24 103.3(4) . . ?
O5 S1 C24 105.7(2) . . ?
O6 S1 C24 103.4(4) . . ?
F2 C24 F1 110.9(9) . . ?
F2 C24 F3 103.3(6) . . ?
F1 C24 F3 109.1(7) . . ?
F2 C24 S1 111.4(6) . . ?
F1 C24 S1 112.3(4) . . ?
F3 C24 S1 109.4(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
Re1 C23 1.913(4) . ?
Re1 C21 1.917(4) . ?
Re1 C22 1.924(4) . ?
Re1 N2 2.176(3) . ?
Re1 N1 2.185(3) . ?
Re1 N3 2.216(3) . ?
N1 C1 1.337(4) . ?
N1 C5 1.362(4) . ?
C1 C2 1.378(5) . ?
C1 H1A 0.9300 . ?
O1 C21 1.139(4) . ?
N2 C10 1.334(4) . ?
N2 C6 1.359(4) . ?
C2 C3 1.365(6) . ?
C2 H2A 0.9300 . ?
O2 C22 1.147(5) . ?
C3 C4 1.387(6) . ?
C3 H3A 0.9300 . ?
N3 C11 1.339(4) . ?
N3 C15 1.340(4) . ?
O3 C23 1.145(4) . ?
C4 C5 1.380(4) . ?
C4 H4A 0.9300 . ?
N4 N5 1.204(4) . ?
N4 C13 1.460(5) . ?
C5 C6 1.467(5) . ?
N5 C16 1.459(4) . ?
C6 C7 1.385(5) . ?
N6 C19 1.326(5) . ?
N6 C18 1.327(6) . ?
C7 C8 1.378(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.358(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.371(5) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.373(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.379(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.368(5) . ?
C14 C15 1.371(5) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.370(5) . ?
C16 C20 1.370(5) . ?
C17 C18 1.396(5) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.362(5) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
S1 O4 1.409(3) . ?
S1 O5 1.421(3) . ?
S1 O6 1.428(4) . ?
S1 C24 1.804(6) . ?
F1 C24 1.284(6) . ?
F2 C24 1.255(11) . ?
F3 C24 1.313(10) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C23 Re1 N1 C1 178.2(8) . . . . ?
C21 Re1 N1 C1 86.3(3) . . . . ?
C22 Re1 N1 C1 -1.9(3) . . . . ?
N2 Re1 N1 C1 179.8(3) . . . . ?
N3 Re1 N1 C1 -93.5(3) . . . . ?
C23 Re1 N1 C5 3.6(10) . . . . ?
C21 Re1 N1 C5 -88.3(2) . . . . ?
C22 Re1 N1 C5 -176.5(2) . . . . ?
N2 Re1 N1 C5 5.2(2) . . . . ?
N3 Re1 N1 C5 92.0(2) . . . . ?
C5 N1 C1 C2 2.0(5) . . . . ?
Re1 N1 C1 C2 -172.5(3) . . . . ?
C23 Re1 N2 C10 -3.8(3) . . . . ?
C21 Re1 N2 C10 -94.3(3) . . . . ?
C22 Re1 N2 C10 160.2(12) . . . . ?
N1 Re1 N2 C10 176.4(3) . . . . ?
N3 Re1 N2 C10 88.8(3) . . . . ?
C23 Re1 N2 C6 176.3(2) . . . . ?
C21 Re1 N2 C6 85.8(2) . . . . ?
C22 Re1 N2 C6 -19.8(13) . . . . ?
N1 Re1 N2 C6 -3.5(2) . . . . ?
N3 Re1 N2 C6 -91.1(2) . . . . ?
N1 C1 C2 C3 -1.3(6) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C23 Re1 N3 C11 48.2(3) . . . . ?
C21 Re1 N3 C11 -128(2) . . . . ?
C22 Re1 N3 C11 137.0(3) . . . . ?
N2 Re1 N3 C11 -48.6(2) . . . . ?
N1 Re1 N3 C11 -123.7(2) . . . . ?
C23 Re1 N3 C15 -128.7(3) . . . . ?
C21 Re1 N3 C15 55(3) . . . . ?
C22 Re1 N3 C15 -39.9(3) . . . . ?
N2 Re1 N3 C15 134.5(3) . . . . ?
N1 Re1 N3 C15 59.5(3) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C1 N1 C5 C4 -1.8(4) . . . . ?
Re1 N1 C5 C4 173.2(2) . . . . ?
C1 N1 C5 C6 178.9(3) . . . . ?
Re1 N1 C5 C6 -6.2(3) . . . . ?
C3 C4 C5 N1 0.9(5) . . . . ?
C3 C4 C5 C6 -179.8(3) . . . . ?
C13 N4 N5 C16 178.2(3) . . . . ?
C10 N2 C6 C7 0.9(5) . . . . ?
Re1 N2 C6 C7 -179.1(3) . . . . ?
C10 N2 C6 C5 -178.5(3) . . . . ?
Re1 N2 C6 C5 1.5(3) . . . . ?
N1 C5 C6 N2 3.1(4) . . . . ?
C4 C5 C6 N2 -176.2(3) . . . . ?
N1 C5 C6 C7 -176.3(3) . . . . ?
C4 C5 C6 C7 4.4(5) . . . . ?
N2 C6 C7 C8 -1.8(5) . . . . ?
C5 C6 C7 C8 177.6(3) . . . . ?
C6 C7 C8 C9 1.1(6) . . . . ?
C7 C8 C9 C10 0.3(6) . . . . ?
C6 N2 C10 C9 0.5(5) . . . . ?
Re1 N2 C10 C9 -179.4(3) . . . . ?
C8 C9 C10 N2 -1.1(6) . . . . ?
C15 N3 C11 C12 0.5(5) . . . . ?
Re1 N3 C11 C12 -176.5(3) . . . . ?
N3 C11 C12 C13 0.9(5) . . . . ?
C11 C12 C13 C14 -2.4(5) . . . . ?
C11 C12 C13 N4 -178.9(3) . . . . ?
N5 N4 C13 C14 169.6(3) . . . . ?
N5 N4 C13 C12 -13.8(5) . . . . ?
C12 C13 C14 C15 2.6(5) . . . . ?
N4 C13 C14 C15 179.4(3) . . . . ?
C11 N3 C15 C14 -0.3(5) . . . . ?
Re1 N3 C15 C14 176.8(3) . . . . ?
C13 C14 C15 N3 -1.3(6) . . . . ?
N4 N5 C16 C17 3.6(5) . . . . ?
N4 N5 C16 C20 -174.6(3) . . . . ?
C20 C16 C17 C18 0.0(5) . . . . ?
N5 C16 C17 C18 -178.1(3) . . . . ?
C19 N6 C18 C17 0.3(6) . . . . ?
C16 C17 C18 N6 -0.5(6) . . . . ?
C18 N6 C19 C20 0.4(6) . . . . ?
N6 C19 C20 C16 -0.8(6) . . . . ?
C17 C16 C20 C19 0.6(6) . . . . ?
N5 C16 C20 C19 178.9(3) . . . . ?
C23 Re1 C21 O1 169(13) . . . . ?
C22 Re1 C21 O1 81(13) . . . . ?
N2 Re1 C21 O1 -94(13) . . . . ?
N1 Re1 C21 O1 -19(13) . . . . ?
N3 Re1 C21 O1 -14(14) . . . . ?
C23 Re1 C22 O2 -98(21) . . . . ?
C21 Re1 C22 O2 -7(21) . . . . ?
N2 Re1 C22 O2 98(21) . . . . ?
N1 Re1 C22 O2 82(21) . . . . ?
N3 Re1 C22 O2 169(100) . . . . ?
C21 Re1 C23 O3 72(16) . . . . ?
C22 Re1 C23 O3 160(16) . . . . ?
N2 Re1 C23 O3 -22(16) . . . . ?
N1 Re1 C23 O3 -20(17) . . . . ?
N3 Re1 C23 O3 -108(16) . . . . ?
O4 S1 C24 F2 -69.9(7) . . . . ?
O5 S1 C24 F2 53.3(8) . . . . ?
O6 S1 C24 F2 174.0(7) . . . . ?
O4 S1 C24 F1 55.2(8) . . . . ?
O5 S1 C24 F1 178.4(7) . . . . ?
O6 S1 C24 F1 -60.9(8) . . . . ?
O4 S1 C24 F3 176.6(6) . . . . ?
O5 S1 C24 F3 -60.3(7) . . . . ?
O6 S1 C24 F3 60.4(7) . . . . ?
