# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Prof. Gilles Gasser'
_publ_contact_author_email       gilles.gasser@aci.uzh.ch

_publ_section_title              
;
Synthesis, Characterisation and
Bioimaging of a Fluorescent Rhenium-Containing PNA Bioconjugate

;
loop_
_publ_author_name
G.Gasser
A.Pinto
S.Neumann
A.Sosniak
M.Seitz
K.Merz
;
N.Metzler-Nolte
;

# Attachment '- 081204bt.cif'

data_081204bt
_database_code_depnum_ccdc_archive 'CCDC 757065'
#TrackingRef '- 081204bt.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H46 Br2 N12 O8 Re2'
_chemical_formula_weight         1499.23

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'
Br Br -0.2901 2.4595 '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'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.707(5)
_cell_length_b                   10.899(5)
_cell_length_c                   12.796(6)
_cell_angle_alpha                74.586(9)
_cell_angle_beta                 85.973(10)
_cell_angle_gamma                86.817(9)
_cell_volume                     1300.9(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             726
_exptl_absorpt_coefficient_mu    6.251
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3678
_exptl_absorpt_correction_T_max  0.3678
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7168
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.13
_reflns_number_total             4498
_reflns_number_gt                4358
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0992P)^2^+19.3063P] 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         4498
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1641
_refine_ls_wR_factor_gt          0.1634
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_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 0.17331(3) 0.35461(3) 0.78091(3) 0.01303(18) Uani 1 1 d . . .
Br1 Br 0.22744(12) -0.16970(11) 0.66153(10) 0.0309(3) Uani 1 1 d . . .
O2 O 0.0562(8) 0.5737(8) 0.6046(7) 0.0294(17) Uani 1 1 d . . .
N1 N 0.2452(9) 0.1745(7) 0.8932(7) 0.0184(17) Uani 1 1 d . . .
C3 C 0.2618(11) -0.0549(10) 1.0564(9) 0.023(2) Uani 1 1 d . . .
H3A H 0.2626 -0.1318 1.1129 0.028 Uiso 1 1 calc R . .
N3 N 0.1373(9) 0.1997(8) 0.7043(7) 0.0193(18) Uani 1 1 d . . .
C17 C 0.4684(10) 0.5391(10) 0.7047(9) 0.022(2) Uani 1 1 d . . .
H17A H 0.3837 0.5584 0.7400 0.026 Uiso 1 1 calc R . .
C9 C 0.3367(10) 0.1619(10) 0.9762(9) 0.020(2) Uani 1 1 d . . .
O3 O -0.1197(9) 0.3418(8) 0.8884(7) 0.0349(19) Uani 1 1 d . . .
C8 C 0.4276(11) 0.2569(10) 0.9758(9) 0.023(2) Uani 1 1 d . . .
H8A H 0.4302 0.3314 0.9169 0.028 Uiso 1 1 calc R . .
C11 C 0.5042(11) 0.2232(11) 0.5767(9) 0.026(2) Uani 1 1 d . . .
H11A H 0.5075 0.1539 0.5446 0.032 Uiso 1 1 calc R . .
C15 C 0.7033(12) 0.5905(11) 0.6410(10) 0.030(2) Uani 1 1 d . . .
H15A H 0.7800 0.6425 0.6367 0.036 Uiso 1 1 calc R . .
N4 N -0.1409(11) 0.0760(10) 0.6529(8) 0.031(2) Uani 1 1 d . . .
O1 O 0.2231(9) 0.5376(8) 0.9181(7) 0.0346(19) Uani 1 1 d . . .
C1 C 0.1765(10) 0.0755(10) 0.8914(9) 0.022(2) Uani 1 1 d . . .
C20 C -0.0214(11) 0.1276(10) 0.5813(9) 0.024(2) Uani 1 1 d . . .
H20A H -0.0493 0.1600 0.5056 0.028 Uiso 1 1 calc R . .
H20B H 0.0513 0.0597 0.5833 0.028 Uiso 1 1 calc R . .
C10 C 0.3846(11) 0.2501(10) 0.6407(8) 0.020(2) Uani 1 1 d . . .
C2 C 0.1825(11) -0.0418(10) 0.9686(9) 0.025(2) Uani 1 1 d . . .
H2A H 0.1330 -0.1114 0.9608 0.030 Uiso 1 1 calc R . .
C16 C 0.5761(13) 0.6203(12) 0.6906(11) 0.034(3) Uani 1 1 d . . .
H16A H 0.5647 0.6960 0.7143 0.041 Uiso 1 1 calc R . .
C24 C 0.1027(11) 0.4934(9) 0.6709(9) 0.021(2) Uani 1 1 d . . .
N2 N 0.3723(8) 0.3449(8) 0.6852(6) 0.0173(17) Uani 1 1 d . . .
C23 C 0.2085(12) 0.4710(10) 0.8661(9) 0.026(2) Uani 1 1 d . . .
N5 N -0.1968(11) -0.0090(9) 0.6280(8) 0.033(2) Uani 1 1 d . . .
C18 C 0.4817(11) 0.4282(10) 0.6678(8) 0.021(2) Uani 1 1 d . . .
C19 C 0.0350(11) 0.2368(9) 0.6201(8) 0.021(2) Uani 1 1 d . . .
H19A H 0.0777 0.2981 0.5562 0.025 Uiso 1 1 calc R . .
H19B H -0.0442 0.2819 0.6486 0.025 Uiso 1 1 calc R . .
C5 C 0.4306(11) 0.0377(11) 1.1477(9) 0.028(2) Uani 1 1 d . . .
H5A H 0.4331 -0.0371 1.2062 0.033 Uiso 1 1 calc R . .
C13 C 0.6053(11) 0.4043(10) 0.6118(9) 0.024(2) Uani 1 1 d . . .
C4 C 0.3415(11) 0.0469(10) 1.0615(8) 0.023(2) Uani 1 1 d . . .
C14 C 0.7170(11) 0.4867(11) 0.5988(9) 0.027(2) Uani 1 1 d . . .
H14A H 0.8008 0.4701 0.5612 0.032 Uiso 1 1 calc R . .
C25 C -0.0111(10) 0.3451(9) 0.8507(9) 0.020(2) Uani 1 1 d . . .
C7 C 0.5123(12) 0.2444(12) 1.0583(10) 0.030(3) Uani 1 1 d . . .
H7A H 0.5730 0.3104 1.0567 0.036 Uiso 1 1 calc R . .
N6 N -0.2584(16) -0.0839(15) 0.6117(12) 0.065(4) Uani 1 1 d . . .
C12 C 0.6137(11) 0.3015(10) 0.5637(9) 0.025(2) Uani 1 1 d . . .
H12A H 0.6950 0.2865 0.5223 0.030 Uiso 1 1 calc R . .
C6 C 0.5112(12) 0.1349(12) 1.1461(10) 0.033(3) Uani 1 1 d . . .
H6A H 0.5679 0.1293 1.2048 0.039 Uiso 1 1 calc R . .
O4 O 0.0157(14) 0.2083(13) 0.1414(12) 0.075(4) Uani 1 1 d . . .
C26 C 0.1008(12) 0.3046(9) 0.1486(6) 0.054(4) Uani 1 1 d . . .
H26A H 0.0803 0.3252 0.2182 0.080 Uiso 1 1 calc R . .
H26B H 0.0840 0.3806 0.0891 0.080 Uiso 1 1 calc R . .
H26C H 0.1978 0.2755 0.1436 0.080 Uiso 1 1 calc R . .
C22 C 0.0858(7) 0.0929(6) 0.7967(6) 0.019(2) Uani 1 1 d R . .
H22A H 0.0876 0.0132 0.7733 0.023 Uiso 1 1 calc R . .
H22B H -0.0108 0.1126 0.8190 0.023 Uiso 1 1 calc R . .
C21 C 0.2719(7) 0.1574(6) 0.6565(6) 0.024(2) Uani 1 1 d R . .
H21A H 0.3035 0.0752 0.7048 0.029 Uiso 1 1 calc R . .
H21B H 0.2556 0.1425 0.5854 0.029 Uiso 1 1 calc R . .

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 0.0134(2) 0.0103(2) 0.0161(2) -0.00426(16) -0.00453(16) 0.00154(15)
Br1 0.0356(6) 0.0253(6) 0.0370(6) -0.0148(5) -0.0165(5) 0.0055(5)
O2 0.030(4) 0.028(4) 0.028(4) -0.002(3) -0.012(3) 0.005(3)
N1 0.022(4) 0.009(4) 0.025(4) -0.007(3) -0.007(4) 0.001(3)
C3 0.025(5) 0.019(5) 0.024(5) -0.001(4) -0.004(4) 0.003(4)
N3 0.017(4) 0.013(4) 0.028(5) -0.005(3) -0.004(4) -0.004(3)
C17 0.018(5) 0.024(5) 0.028(5) -0.016(4) 0.004(4) 0.001(4)
C9 0.017(5) 0.023(5) 0.026(5) -0.017(4) -0.006(4) 0.006(4)
O3 0.028(5) 0.033(5) 0.044(5) -0.013(4) 0.007(4) -0.007(4)
C8 0.021(5) 0.020(5) 0.035(6) -0.014(4) -0.012(5) 0.001(4)
C11 0.027(5) 0.030(6) 0.024(5) -0.012(5) -0.007(5) 0.011(5)
C15 0.025(6) 0.027(6) 0.036(6) -0.003(5) -0.002(5) -0.008(5)
N4 0.035(5) 0.034(5) 0.026(5) -0.008(4) -0.008(4) 0.001(4)
O1 0.040(5) 0.032(5) 0.039(5) -0.024(4) -0.002(4) -0.001(4)
C1 0.017(5) 0.022(5) 0.024(5) -0.004(4) -0.009(4) 0.001(4)
C20 0.031(6) 0.017(5) 0.024(5) -0.005(4) -0.019(5) 0.007(4)
C10 0.022(5) 0.022(5) 0.021(5) -0.011(4) -0.012(4) 0.009(4)
C2 0.024(5) 0.016(5) 0.033(6) -0.003(4) -0.007(5) -0.004(4)
C16 0.036(6) 0.027(6) 0.043(7) -0.015(5) 0.007(6) -0.007(5)
C24 0.025(5) 0.010(5) 0.025(5) 0.003(4) -0.009(4) 0.002(4)
N2 0.017(4) 0.021(4) 0.011(4) 0.001(3) -0.004(3) 0.007(3)
C23 0.032(6) 0.014(5) 0.030(6) -0.002(4) -0.011(5) 0.001(4)
N5 0.040(6) 0.026(5) 0.035(5) -0.012(4) 0.000(5) -0.006(5)
C18 0.022(5) 0.018(5) 0.023(5) -0.002(4) -0.006(4) -0.001(4)
C19 0.027(5) 0.014(5) 0.022(5) -0.004(4) -0.013(4) -0.003(4)
C5 0.022(5) 0.033(6) 0.027(6) -0.007(5) -0.009(5) 0.012(5)
C13 0.025(5) 0.025(5) 0.021(5) -0.003(4) -0.007(4) 0.001(4)
C4 0.023(5) 0.029(6) 0.016(5) -0.006(4) -0.004(4) 0.006(4)
C14 0.023(5) 0.027(6) 0.027(6) -0.003(4) 0.000(5) -0.002(4)
C25 0.017(5) 0.013(5) 0.028(5) -0.006(4) -0.001(4) 0.005(4)
C7 0.026(6) 0.032(6) 0.037(6) -0.019(5) -0.011(5) 0.011(5)
N6 0.076(10) 0.070(10) 0.056(8) -0.025(7) 0.016(7) -0.045(8)
C12 0.022(5) 0.022(5) 0.031(6) -0.007(4) -0.004(4) 0.007(4)
C6 0.027(6) 0.041(7) 0.035(6) -0.018(5) -0.015(5) 0.015(5)
O4 0.079(8) 0.066(8) 0.097(10) -0.054(7) 0.022(7) -0.027(7)
C26 0.042(8) 0.057(9) 0.069(10) -0.034(8) 0.012(7) 0.001(7)
C22 0.021(5) 0.011(4) 0.028(5) -0.006(4) -0.010(4) -0.002(4)
C21 0.024(5) 0.022(5) 0.026(5) -0.009(4) -0.004(4) 0.008(4)

_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 C24 1.904(10) . ?
Re1 C23 1.936(11) . ?
Re1 C25 1.940(10) . ?
Re1 N1 2.213(8) . ?
Re1 N3 2.220(8) . ?
Re1 N2 2.226(8) . ?
O2 C24 1.143(13) . ?
N1 C1 1.305(14) . ?
N1 C9 1.407(13) . ?
C3 C2 1.379(15) . ?
C3 C4 1.405(16) . ?
C3 H3A 0.9500 . ?
N3 C19 1.478(13) . ?
N3 C22 1.501(11) . ?
N3 C21 1.505(11) . ?
C17 C16 1.378(16) . ?
C17 C18 1.407(14) . ?
C17 H17A 0.9500 . ?
C9 C8 1.396(15) . ?
C9 C4 1.427(15) . ?
O3 C25 1.126(13) . ?
C8 C7 1.357(16) . ?
C8 H8A 0.9500 . ?
C11 C12 1.373(16) . ?
C11 C10 1.436(15) . ?
C11 H11A 0.9500 . ?
C15 C14 1.373(17) . ?
C15 C16 1.411(17) . ?
C15 H15A 0.9500 . ?
N4 N5 1.220(14) . ?
N4 C20 1.466(16) . ?
O1 C23 1.127(14) . ?
C1 C2 1.394(15) . ?
C1 C22 1.513(12) . ?
C20 C19 1.545(14) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C10 N2 1.302(13) . ?
C10 C21 1.498(13) . ?
C2 H2A 0.9500 . ?
C16 H16A 0.9500 . ?
N2 C18 1.402(13) . ?
N5 N6 1.110(16) . ?
C18 C13 1.402(15) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C5 C6 1.345(18) . ?
C5 C4 1.429(15) . ?
C5 H5A 0.9500 . ?
C13 C12 1.410(16) . ?
C13 C14 1.419(15) . ?
C14 H14A 0.9500 . ?
C7 C6 1.404(18) . ?
C7 H7A 0.9500 . ?
C12 H12A 0.9500 . ?
C6 H6A 0.9500 . ?
O4 C26 1.397(13) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?

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
C24 Re1 C23 89.9(5) . . ?
C24 Re1 C25 86.9(4) . . ?
C23 Re1 C25 86.0(5) . . ?
C24 Re1 N1 171.1(4) . . ?
C23 Re1 N1 99.0(4) . . ?
C25 Re1 N1 92.9(4) . . ?
C24 Re1 N3 97.9(4) . . ?
C23 Re1 N3 172.0(4) . . ?
C25 Re1 N3 92.4(4) . . ?
N1 Re1 N3 73.2(3) . . ?
C24 Re1 N2 92.4(4) . . ?
C23 Re1 N2 103.4(4) . . ?
C25 Re1 N2 170.5(4) . . ?
N1 Re1 N2 86.3(3) . . ?
N3 Re1 N2 78.3(3) . . ?
C1 N1 C9 118.4(9) . . ?
C1 N1 Re1 114.1(7) . . ?
C9 N1 Re1 126.4(6) . . ?
C2 C3 C4 119.2(10) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 H3A 120.4 . . ?
C19 N3 C22 110.6(7) . . ?
C19 N3 C21 110.0(8) . . ?
C22 N3 C21 109.0(7) . . ?
C19 N3 Re1 112.9(6) . . ?
C22 N3 Re1 104.4(5) . . ?
C21 N3 Re1 109.7(5) . . ?
C16 C17 C18 121.1(10) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C8 C9 N1 121.9(10) . . ?
C8 C9 C4 118.5(9) . . ?
N1 C9 C4 119.5(9) . . ?
C7 C8 C9 121.0(11) . . ?
C7 C8 H8A 119.5 . . ?
C9 C8 H8A 119.5 . . ?
C12 C11 C10 117.5(10) . . ?
C12 C11 H11A 121.3 . . ?
C10 C11 H11A 121.3 . . ?
C14 C15 C16 120.3(10) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
N5 N4 C20 114.7(10) . . ?
N1 C1 C2 124.9(10) . . ?
N1 C1 C22 115.8(9) . . ?
C2 C1 C22 119.3(9) . . ?
N4 C20 C19 108.9(9) . . ?
N4 C20 H20A 109.9 . . ?
C19 C20 H20A 109.9 . . ?
N4 C20 H20B 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
N2 C10 C11 124.4(10) . . ?
N2 C10 C21 120.8(9) . . ?
C11 C10 C21 114.8(8) . . ?
C3 C2 C1 118.6(10) . . ?
C3 C2 H2A 120.7 . . ?
C1 C2 H2A 120.7 . . ?
C17 C16 C15 119.7(10) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
O2 C24 Re1 177.3(9) . . ?
C10 N2 C18 118.1(9) . . ?
C10 N2 Re1 114.2(7) . . ?
C18 N2 Re1 127.7(7) . . ?
O1 C23 Re1 176.8(11) . . ?
N6 N5 N4 173.1(14) . . ?
N2 C18 C13 120.9(9) . . ?
N2 C18 C17 120.5(9) . . ?
C13 C18 C17 118.6(9) . . ?
N3 C19 C20 116.4(8) . . ?
N3 C19 H19A 108.2 . . ?
C20 C19 H19A 108.2 . . ?
N3 C19 H19B 108.2 . . ?
C20 C19 H19B 108.2 . . ?
H19A C19 H19B 107.4 . . ?
C6 C5 C4 120.1(11) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C18 C13 C12 118.9(10) . . ?
C18 C13 C14 120.2(10) . . ?
C12 C13 C14 120.8(10) . . ?
C3 C4 C9 119.1(9) . . ?
C3 C4 C5 122.1(10) . . ?
C9 C4 C5 118.8(10) . . ?
C15 C14 C13 119.7(10) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
O3 C25 Re1 177.9(10) . . ?
C8 C7 C6 120.7(11) . . ?
C8 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C11 C12 C13 119.9(10) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C5 C6 C7 120.7(11) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C22 C1 109.5(7) . . ?
N3 C22 H22A 109.8 . . ?
C1 C22 H22A 109.8 . . ?
N3 C22 H22B 109.8 . . ?
C1 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C10 C21 N3 114.3(6) . . ?
C10 C21 H21A 108.7 . . ?
N3 C21 H21A 108.7 . . ?
C10 C21 H21B 108.7 . . ?
N3 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        25.13
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         4.471
_refine_diff_density_min         -3.734
_refine_diff_density_rms         0.318