#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:12:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179098 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/60/4306052.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_4306052
loop_
_publ_author_name
'Massimo Casanova'
'Ennio Zangrando'
'Elisabetta Iengo'
'Enzo Alessio'
'Maria Teresa Indelli'
'Franco Scandola'
'Michele Orlandi'
_publ_section_title
;
Structural and Photophysical Characterization of Multichromophoric
Pyridylporphyrin-Rhenium(I) Conjugates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10407
_journal_page_last               10418
_journal_paper_doi               10.1021/ic800971e
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
'C56 H37 N7 O3 Re 1+, C F3 S O3 1-, 3(C H2 Cl2)'
_chemical_formula_sum            'C60 H43 Cl6 F3 N7 O6 Re S'
_chemical_formula_weight         1445.97
_chemical_name_systematic
;
 fac-tricarbonyl-(2,2'bipyridine)-(5-(4'pyridyl)-
 -10-15-20-triphenylporphyrine)-rhenium(I) 
 triflate dichloromethane solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.09(3)
_cell_angle_beta                 91.37(3)
_cell_angle_gamma                100.27(2)
_cell_formula_units_Z            2
_cell_length_a                   10.566(3)
_cell_length_b                   12.476(3)
_cell_length_c                   24.170(5)
_cell_measurement_temperature    200(2)
_cell_volume                     3059.3(14)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius, Supergui'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 14
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  Kappa-CCD2000
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_sigmaI/netI    0.0921
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39858
_diffrn_reflns_theta_full        67.49
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         4.26
_exptl_absorpt_coefficient_mu    7.162
_exptl_absorpt_correction_T_max  0.5130
_exptl_absorpt_correction_T_min  0.1332
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.445
_refine_diff_density_min         -1.939
_refine_diff_density_rms         0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         9543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.1429
_refine_ls_R_factor_gt           0.1263
_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)+(0.1283P)²+235.2500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3154
_refine_ls_wR_factor_ref         0.3238
_reflns_number_gt                6828
_reflns_number_total             9543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800971e_si_002_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        3059.3(13)
_cod_database_code               4306052
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re Re 0.36961(13) 0.37146(11) 0.59894(6) 0.0455(6) Uani 1 1 d . . .
C1A C 0.206(3) 0.274(3) 0.5801(13) 0.054(8) Uani 1 1 d . . .
C3A C 0.378(3) 0.397(3) 0.5238(14) 0.054(8) Uani 1 1 d . . .
C2A C 0.446(3) 0.239(3) 0.5696(15) 0.066(9) Uani 1 1 d . . .
O1 O 0.106(3) 0.216(2) 0.5657(10) 0.085(7) Uani 1 1 d . . .
O2 O 0.484(2) 0.159(2) 0.5540(10) 0.078(7) Uani 1 1 d . . .
O3 O 0.370(2) 0.416(2) 0.4777(11) 0.080(7) Uani 1 1 d . . .
N1 N 0.554(3) 0.493(2) 0.6280(10) 0.059(7) Uani 1 1 d . . .
N2 N 0.312(3) 0.531(2) 0.6380(11) 0.061(7) Uani 1 1 d . . .
N4 N 0.291(2) 0.114(2) 0.9027(10) 0.048(6) Uani 1 1 d . . .
H4 H 0.3424 0.1362 0.9337 0.057 Uiso 1 1 calc R . .
N5 N 0.312(2) 0.040(2) 1.0061(11) 0.060(7) Uani 1 1 d . . .
N6 N 0.521(2) 0.229(2) 1.0514(10) 0.058(7) Uani 1 1 d . . .
H6 H 0.4855 0.1959 1.0174 0.070 Uiso 1 1 calc R . .
N7 N 0.507(2) 0.2995(18) 0.9445(11) 0.051(6) Uani 1 1 d . . .
C1 C 0.613(3) 0.382(3) 0.9705(13) 0.049(8) Uani 1 1 d . . .
C2 C 0.666(3) 0.452(3) 0.9317(14) 0.065(9) Uani 1 1 d . . .
H2 H 0.7409 0.5084 0.9383 0.078 Uiso 1 1 calc R . .
C3 C 0.584(4) 0.418(3) 0.8834(14) 0.071(10) Uani 1 1 d . . .
H3 H 0.5884 0.4508 0.8514 0.086 Uiso 1 1 calc R . .
C4 C 0.486(2) 0.319(3) 0.8902(15) 0.059(9) Uani 1 1 d . . .
C5 C 0.387(3) 0.257(2) 0.8499(12) 0.050(8) Uani 1 1 d . . .
C6 C 0.294(3) 0.169(3) 0.8567(12) 0.050(8) Uani 1 1 d . . .
C7 C 0.191(2) 0.105(2) 0.8171(13) 0.044(7) Uani 1 1 d . . .
H7A H 0.1715 0.1193 0.7811 0.052 Uiso 1 1 calc R . .
C8 C 0.128(3) 0.025(2) 0.8374(13) 0.053(8) Uani 1 1 d . . .
H8 H 0.0512 -0.0240 0.8205 0.064 Uiso 1 1 calc R . .
C9 C 0.194(2) 0.020(3) 0.8908(12) 0.049(8) Uani 1 1 d . . .
C10 C 0.155(3) -0.053(2) 0.9255(13) 0.050(8) Uani 1 1 d . . .
C11 C 0.217(3) -0.050(2) 0.9775(13) 0.047(7) Uani 1 1 d . . .
C12 C 0.187(3) -0.130(3) 1.0116(13) 0.063(9) Uani 1 1 d . . .
H12 H 0.1267 -0.1980 1.0022 0.075 Uiso 1 1 calc R . .
C13 C 0.264(3) -0.088(2) 1.0612(13) 0.052(8) Uani 1 1 d . . .
H13 H 0.2664 -0.1257 1.0915 0.062 Uiso 1 1 calc R . .
C14 C 0.339(3) 0.017(3) 1.0609(14) 0.057(9) Uani 1 1 d . . .
C15 C 0.418(3) 0.093(2) 1.1026(13) 0.048(7) Uani 1 1 d . . .
C16 C 0.496(3) 0.191(3) 1.1015(13) 0.055(8) Uani 1 1 d . . .
C17 C 0.575(3) 0.273(2) 1.1471(13) 0.054(8) Uani 1 1 d . . .
H17 H 0.5796 0.2682 1.1858 0.065 Uiso 1 1 calc R . .
C18 C 0.640(3) 0.355(3) 1.1255(14) 0.066(10) Uani 1 1 d . . .
H18 H 0.6955 0.4196 1.1469 0.080 Uiso 1 1 calc R . .
C19 C 0.613(3) 0.331(2) 1.0651(13) 0.053(8) Uani 1 1 d . . .
C20 C 0.662(3) 0.396(2) 1.0263(13) 0.051(8) Uani 1 1 d . . .
C21 C 0.668(3) 0.468(3) 0.6224(13) 0.054(8) Uani 1 1 d . . .
H21 H 0.6762 0.3944 0.6035 0.065 Uiso 1 1 calc R . .
C22 C 0.781(3) 0.547(4) 0.6440(16) 0.076(12) Uani 1 1 d . . .
H22 H 0.8631 0.5276 0.6390 0.092 Uiso 1 1 calc R . .
C23 C 0.770(5) 0.648(4) 0.6712(19) 0.092(13) Uani 1 1 d . . .
H23 H 0.8449 0.7019 0.6870 0.110 Uiso 1 1 calc R . .
C24 C 0.646(4) 0.676(3) 0.6764(15) 0.072(10) Uani 1 1 d . . .
H24 H 0.6369 0.7499 0.6936 0.087 Uiso 1 1 calc R . .
C25 C 0.538(3) 0.597(3) 0.6566(13) 0.055(8) Uani 1 1 d . . .
C26 C 0.403(3) 0.619(3) 0.6602(13) 0.054(8) Uani 1 1 d . . .
C27 C 0.385(4) 0.723(3) 0.6888(15) 0.074(10) Uani 1 1 d . . .
H27 H 0.4543 0.7815 0.7054 0.088 Uiso 1 1 calc R . .
C28 C 0.254(4) 0.737(4) 0.6916(17) 0.086(12) Uani 1 1 d . . .
H28 H 0.2341 0.8071 0.7090 0.103 Uiso 1 1 calc R . .
C29 C 0.157(4) 0.650(4) 0.6696(16) 0.090(13) Uani 1 1 d . . .
H29 H 0.0691 0.6579 0.6712 0.108 Uiso 1 1 calc R . .
C30 C 0.190(3) 0.544(3) 0.6438(12) 0.052(8) Uani 1 1 d . . .
H30 H 0.1233 0.4818 0.6303 0.063 Uiso 1 1 calc R . .
N3 N 0.372(2) 0.3441(18) 0.6856(9) 0.044(6) Uani 1 1 d . . .
C31 C 0.383(3) 0.292(2) 0.7942(12) 0.049(7) Uani 1 1 d . . .
C32 C 0.278(3) 0.330(2) 0.7740(12) 0.048(7) Uani 1 1 d . . .
H32 H 0.2094 0.3429 0.7975 0.057 Uiso 1 1 calc R . .
C33 C 0.275(3) 0.349(2) 0.7191(12) 0.045(7) Uani 1 1 d . . .
H33 H 0.1987 0.3676 0.7051 0.055 Uiso 1 1 calc R . .
C34 C 0.478(3) 0.309(3) 0.7049(13) 0.057(8) Uani 1 1 d . . .
H34 H 0.5457 0.2992 0.6805 0.068 Uiso 1 1 calc R . .
C35 C 0.488(3) 0.287(3) 0.7595(12) 0.054(8) Uani 1 1 d . . .
H35 H 0.5658 0.2690 0.7728 0.065 Uiso 1 1 calc R . .
C36 C 0.050(3) -0.152(2) 0.9008(12) 0.051(8) Uani 1 1 d . . .
C37 C 0.060(3) -0.229(3) 0.8502(13) 0.061(9) Uani 1 1 d . . .
H37 H 0.1398 -0.2223 0.8327 0.073 Uiso 1 1 calc R . .
C38 C -0.042(3) -0.317(3) 0.8238(15) 0.070(9) Uani 1 1 d . . .
H38 H -0.0357 -0.3669 0.7888 0.084 Uiso 1 1 calc R . .
C39 C -0.161(3) -0.324(3) 0.8561(13) 0.059(8) Uani 1 1 d . . .
H39 H -0.2329 -0.3813 0.8409 0.071 Uiso 1 1 calc R . .
C40 C -0.173(3) -0.255(3) 0.9050(14) 0.063(9) Uani 1 1 d . . .
H40 H -0.2489 -0.2653 0.9249 0.076 Uiso 1 1 calc R . .
C41 C -0.068(3) -0.164(3) 0.9271(13) 0.053(8) Uani 1 1 d . . .
H41 H -0.0786 -0.1115 0.9603 0.063 Uiso 1 1 calc R . .
C42 C 0.415(3) 0.061(2) 1.1608(12) 0.050(8) Uani 1 1 d . . .
C43 C 0.295(3) 0.045(3) 1.1867(15) 0.071(10) Uani 1 1 d . . .
H43 H 0.2229 0.0639 1.1696 0.085 Uiso 1 1 calc R . .
C44 C 0.279(4) 0.002(3) 1.2372(15) 0.075(10) Uani 1 1 d . . .
H44 H 0.1989 -0.0117 1.2539 0.090 Uiso 1 1 calc R . .
C45 C 0.400(3) -0.017(3) 1.2598(15) 0.065(9) Uani 1 1 d . . .
H45 H 0.4020 -0.0392 1.2950 0.078 Uiso 1 1 calc R . .
C46 C 0.502(4) -0.004(3) 1.2341(15) 0.070(10) Uani 1 1 d . . .
H46 H 0.5745 -0.0246 1.2502 0.084 Uiso 1 1 calc R . .
C47 C 0.520(3) 0.035(2) 1.1854(13) 0.053(8) Uani 1 1 d . . .
H47 H 0.6013 0.0439 1.1695 0.063 Uiso 1 1 calc R . .
C48 C 0.780(3) 0.486(2) 1.0479(12) 0.053(8) Uani 1 1 d . . .
C49 C 0.892(3) 0.461(3) 1.0716(12) 0.052(8) Uani 1 1 d . . .
H49 H 0.8911 0.3876 1.0762 0.063 Uiso 1 1 calc R . .
C50 C 0.998(3) 0.539(3) 1.0878(13) 0.057(8) Uani 1 1 d . . .
H50 H 1.0739 0.5174 1.1007 0.069 Uiso 1 1 calc R . .
C51 C 1.000(3) 0.654(3) 1.0858(13) 0.058(8) Uani 1 1 d . . .
H51 H 1.0733 0.7104 1.0996 0.069 Uiso 1 1 calc R . .
C52 C 0.892(3) 0.679(3) 1.0635(13) 0.058(8) Uani 1 1 d . . .
H52 H 0.8941 0.7536 1.0602 0.070 Uiso 1 1 calc R . .
C53 C 0.784(3) 0.604(2) 1.0459(12) 0.051(8) Uani 1 1 d . . .
H53 H 0.7100 0.6261 1.0322 0.062 Uiso 1 1 calc R . .
S1 S 0.8804(8) 0.2713(8) 0.6799(4) 0.066(2) Uani 1 1 d . . .
O10 O 0.948(3) 0.357(2) 0.6544(12) 0.097(9) Uani 1 1 d . . .
O11 O 0.948(3) 0.184(2) 0.6862(12) 0.091(8) Uani 1 1 d . . .
O12 O 0.745(2) 0.230(2) 0.6620(10) 0.079(7) Uani 1 1 d . . .
C60 C 0.871(3) 0.344(3) 0.7489(17) 0.072(10) Uani 1 1 d . . .
F1 F 0.987(2) 0.405(2) 0.7718(10) 0.113(9) Uani 1 1 d . . .
F2 F 0.822(2) 0.2888(18) 0.7857(10) 0.098(7) Uani 1 1 d . . .
F3 F 0.7969(18) 0.4267(18) 0.7539(9) 0.086(6) Uani 1 1 d . . .
C61 C 0.912(4) 0.009(3) 0.3685(16) 0.084(11) Uani 1 1 d . . .
H61A H 0.9312 0.0560 0.4073 0.101 Uiso 1 1 calc R . .
H61B H 0.9525 -0.0575 0.3665 0.101 Uiso 1 1 calc R . .
Cl2 Cl 0.9804(11) 0.0845(9) 0.3197(5) 0.104(3) Uani 1 1 d . . .
Cl1 Cl 0.7455(13) -0.0335(12) 0.3554(6) 0.120(4) Uani 1 1 d . . .
C62 C 0.312(4) 0.009(4) 0.438(2) 0.105(14) Uani 1 1 d . . .
H62A H 0.3063 -0.0540 0.4050 0.126 Uiso 1 1 calc R . .
H62B H 0.3854 0.0067 0.4642 0.126 Uiso 1 1 calc R . .
Cl3 Cl 0.1771(19) -0.0010(17) 0.4710(8) 0.169(6) Uani 1 1 d . . .
Cl4 Cl 0.338(2) 0.1394(18) 0.4157(9) 0.187(7) Uani 1 1 d . . .
C63 C 0.870(7) 0.316(7) 0.504(3) 0.18(3) Uani 1 1 d . . .
H63A H 0.8714 0.2503 0.5209 0.216 Uiso 1 1 calc R . .
H63B H 0.8798 0.3820 0.5361 0.216 Uiso 1 1 calc R . .
Cl5 Cl 0.7256(16) 0.3002(16) 0.4726(7) 0.153(5) Uani 1 1 d . . .
Cl6 Cl 1.0058(16) 0.3331(15) 0.4632(7) 0.147(5) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C3A Re C1A 91.7(13) . . ?
C3A Re C2A 85.7(14) . . ?
C1A Re C2A 86.4(14) . . ?
C3A Re N3 176.7(11) . . ?
C1A Re N3 91.3(11) . . ?
C2A Re N3 92.9(11) . . ?
C3A Re N2 96.4(11) . . ?
C1A Re N2 101.6(12) . . ?
C2A Re N2 171.6(13) . . ?
N3 Re N2 84.6(9) . . ?
C3A Re N1 91.9(11) . . ?
C1A Re N1 174.9(12) . . ?
C2A Re N1 97.5(13) . . ?
N3 Re N1 85.3(8) . . ?
N2 Re N1 74.4(11) . . ?
O1 C1A Re 176(3) . . ?
O3 C3A Re 173(3) . . ?
O2 C2A Re 176(3) . . ?
C21 N1 C25 122(3) . . ?
C21 N1 Re 124(2) . . ?
C25 N1 Re 114(2) . . ?
C30 N2 C26 117(3) . . ?
C30 N2 Re 124(2) . . ?
C26 N2 Re 119(2) . . ?
C9 N4 C6 109(2) . . ?
C11 N5 C14 106(3) . . ?
C16 N6 C19 108(2) . . ?
C4 N7 C1 106(2) . . ?
C20 C1 N7 125(3) . . ?
C20 C1 C2 124(3) . . ?
N7 C1 C2 112(3) . . ?
C3 C2 C1 106(3) . . ?
C2 C3 C4 108(3) . . ?
N7 C4 C5 125(3) . . ?
N7 C4 C3 108(3) . . ?
C5 C4 C3 127(3) . . ?
C6 C5 C4 127(3) . . ?
C6 C5 C31 117(3) . . ?
C4 C5 C31 116(3) . . ?
C5 C6 N4 126(3) . . ?
C5 C6 C7 128(3) . . ?
N4 C6 C7 106(3) . . ?
C8 C7 C6 110(3) . . ?
C7 C8 C9 109(3) . . ?
N4 C9 C10 127(3) . . ?
N4 C9 C8 105(2) . . ?
C10 C9 C8 127(3) . . ?
C9 C10 C11 125(3) . . ?
C9 C10 C36 116(3) . . ?
C11 C10 C36 118(3) . . ?
C10 C11 C12 127(3) . . ?
C10 C11 N5 123(3) . . ?
C12 C11 N5 110(3) . . ?
C13 C12 C11 106(3) . . ?
C12 C13 C14 111(3) . . ?
C15 C14 C13 131(3) . . ?
C15 C14 N5 122(3) . . ?
C13 C14 N5 106(3) . . ?
C16 C15 C14 131(3) . . ?
C16 C15 C42 115(3) . . ?
C14 C15 C42 114(3) . . ?
C15 C16 N6 123(3) . . ?
C15 C16 C17 130(3) . . ?
N6 C16 C17 107(3) . . ?
C18 C17 C16 109(3) . . ?
C17 C18 C19 110(3) . . ?
C20 C19 N6 126(3) . . ?
C20 C19 C18 128(3) . . ?
N6 C19 C18 106(3) . . ?
C1 C20 C19 125(3) . . ?
C1 C20 C48 119(2) . . ?
C19 C20 C48 116(3) . . ?
N1 C21 C22 121(3) . . ?
C23 C22 C21 120(3) . . ?
C22 C23 C24 119(4) . . ?
C25 C24 C23 120(3) . . ?
C24 C25 N1 118(3) . . ?
C24 C25 C26 124(3) . . ?
N1 C25 C26 118(3) . . ?
N2 C26 C27 126(3) . . ?
N2 C26 C25 115(3) . . ?
C27 C26 C25 119(3) . . ?
C26 C27 C28 115(3) . . ?
C29 C28 C27 120(3) . . ?
C28 C29 C30 118(3) . . ?
N2 C30 C29 123(3) . . ?
C33 N3 C34 117(2) . . ?
C33 N3 Re 125.0(19) . . ?
C34 N3 Re 117.5(18) . . ?
C32 C31 C35 117(3) . . ?
C32 C31 C5 123(3) . . ?
C35 C31 C5 120(3) . . ?
C31 C32 C33 120(3) . . ?
N3 C33 C32 124(3) . . ?
N3 C34 C35 122(3) . . ?
C34 C35 C31 119(3) . . ?
C37 C36 C41 118(3) . . ?
C37 C36 C10 123(3) . . ?
C41 C36 C10 119(3) . . ?
C36 C37 C38 124(3) . . ?
C37 C38 C39 114(3) . . ?
C40 C39 C38 124(3) . . ?
C39 C40 C41 119(3) . . ?
C36 C41 C40 122(3) . . ?
C47 C42 C43 118(3) . . ?
C47 C42 C15 122(3) . . ?
C43 C42 C15 119(3) . . ?
C42 C43 C44 123(3) . . ?
C43 C44 C45 112(3) . . ?
C46 C45 C44 122(3) . . ?
C45 C46 C47 127(4) . . ?
C42 C47 C46 117(3) . . ?
C49 C48 C53 116(3) . . ?
C49 C48 C20 122(3) . . ?
C53 C48 C20 122(3) . . ?
C50 C49 C48 122(3) . . ?
C49 C50 C51 121(3) . . ?
C52 C51 C50 117(3) . . ?
C53 C52 C51 124(3) . . ?
C52 C53 C48 120(3) . . ?
O10 S1 O11 116.3(16) . . ?
O10 S1 O12 117.1(18) . . ?
O11 S1 O12 112.8(16) . . ?
O10 S1 C60 102.0(19) . . ?
O11 S1 C60 104.2(17) . . ?
O12 S1 C60 101.4(15) . . ?
F2 C60 F1 107(3) . . ?
F2 C60 F3 102(3) . . ?
F1 C60 F3 101(3) . . ?
F2 C60 S1 119(3) . . ?
F1 C60 S1 112(3) . . ?
F3 C60 S1 115(3) . . ?
Cl2 C61 Cl1 112(2) . . ?
Cl3 C62 Cl4 108(3) . . ?
Cl5 C63 Cl6 118(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re C3A 1.91(3) . ?
Re C1A 1.91(4) . ?
Re C2A 1.97(4) . ?
Re N3 2.19(2) . ?
Re N2 2.22(3) . ?
Re N1 2.24(3) . ?
C1A O1 1.16(4) . ?
C3A O3 1.19(4) . ?
C2A O2 1.15(4) . ?
N1 C21 1.31(4) . ?
N1 C25 1.38(4) . ?
N2 C30 1.33(4) . ?
N2 C26 1.33(4) . ?
N4 C9 1.38(4) . ?
N4 C6 1.42(4) . ?
N5 C11 1.41(4) . ?
N5 C14 1.45(4) . ?
N6 C16 1.40(4) . ?
N6 C19 1.43(4) . ?
N7 C4 1.41(4) . ?
N7 C1 1.41(4) . ?
C1 C20 1.40(4) . ?
C1 C2 1.46(4) . ?
C2 C3 1.38(5) . ?
C3 C4 1.50(5) . ?
C4 C5 1.41(4) . ?
C5 C6 1.38(4) . ?
C5 C31 1.50(4) . ?
C6 C7 1.43(4) . ?
C7 C8 1.29(4) . ?
C8 C9 1.47(4) . ?
C9 C10 1.38(4) . ?
C10 C11 1.39(4) . ?
C10 C36 1.52(4) . ?
C11 C12 1.41(4) . ?
C12 C13 1.38(4) . ?
C13 C14 1.41(4) . ?
C14 C15 1.38(5) . ?
C15 C16 1.35(4) . ?
C15 C42 1.54(4) . ?
C16 C17 1.46(4) . ?
C17 C18 1.34(5) . ?
C18 C19 1.44(4) . ?
C19 C20 1.41(4) . ?
C20 C48 1.52(4) . ?
C21 C22 1.41(5) . ?
C22 C23 1.32(6) . ?
C23 C24 1.42(6) . ?
C24 C25 1.37(5) . ?
C25 C26 1.49(4) . ?
C26 C27 1.39(5) . ?
C27 C28 1.42(5) . ?
C28 C29 1.36(6) . ?
C29 C30 1.44(5) . ?
N3 C33 1.32(3) . ?
N3 C34 1.37(4) . ?
C31 C32 1.40(4) . ?
C31 C35 1.41(4) . ?
C32 C33 1.40(4) . ?
C34 C35 1.41(4) . ?
C36 C37 1.41(4) . ?
C36 C41 1.41(4) . ?
C37 C38 1.43(5) . ?
C38 C39 1.49(5) . ?
C39 C40 1.33(4) . ?
C40 C41 1.43(4) . ?
C42 C47 1.36(4) . ?
C42 C43 1.43(5) . ?
C43 C44 1.43(5) . ?
C44 C45 1.46(5) . ?
C45 C46 1.26(4) . ?
C46 C47 1.37(4) . ?
C48 C49 1.40(4) . ?
C48 C53 1.48(4) . ?
C49 C50 1.34(4) . ?
C50 C51 1.45(4) . ?
C51 C52 1.36(4) . ?
C52 C53 1.34(4) . ?
S1 O10 1.43(3) . ?
S1 O11 1.44(3) . ?
S1 O12 1.45(2) . ?
S1 C60 1.74(4) . ?
C60 F2 1.29(4) . ?
C60 F1 1.37(4) . ?
C60 F3 1.39(4) . ?
C61 Cl2 1.75(4) . ?
C61 Cl1 1.75(4) . ?
C62 Cl3 1.65(5) . ?
C62 Cl4 1.80(5) . ?
C63 Cl5 1.65(7) . ?
C63 Cl6 1.77(7) . ?
