Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2003

data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_Cambridge         0222

loop_
_publ_author_name
'F. Albert Cotton'
'John F. Berry'
'Penglin Huang'
'Carlos Murillo'

_publ_contact_author_name        'F. A. Cotton'
_publ_contact_author_address     
;  
Laboratory for Molecular Structure and Bonding
Dept. of Chemistry
Texas A&M University, P.O. Box  30012
College Station, TX 77842-3012, USA
;
_publ_contact_author_email       cotton@tamu.edu
_publ_contact_author_fax         '(979) 845 9351'
_publ_contact_author_phone       '(979) 845 4432'

_publ_section_title              
;
A highly oxidized Re27+ species with an
electron-poor bond of order 3.5
;

#================================================== 
data_xl
_database_code_CSD               200385

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            '[Re2(hpp)4Cl2](PF6) 2acetone'
_chemical_melting_point          ?
_chemical_formula_moiety         '(Re2 N12 C28 H48 Cl2)+, (PF6)-, 2(O1 C3 H6)'
_chemical_formula_sum            'C34 H60 Cl2 F6 N12 O2 P Re2'
_chemical_formula_weight         1257.21

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'
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pnma

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   17.2860(13)
_cell_length_b                   25.5210(19)
_cell_length_c                   10.1120(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4461.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    5636
_cell_measurement_theta_min      2.167
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2468
_exptl_absorpt_coefficient_mu    5.649
_exptl_absorpt_correction_type   multi-scans
_exptl_absorpt_correction_T_min  0.1722
_exptl_absorpt_correction_T_max  0.2577
_exptl_absorpt_process_details   'SADABS V1.03'

_exptl_special_details           
; 
? 
;

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26720
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         27.52
_reflns_number_total             5222
_reflns_number_gt                4211
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       SAINT
_computing_data_reduction        'SAINT & SADABS'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB

_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^)+(0.0231P)^2^+22.3264P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5222
_refine_ls_number_parameters     333
_refine_ls_number_restraints     111
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_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 -0.062900(10) 0.494005(7) 0.017425(17) 0.02508(7) Uani 1 1 d D . .
Cl1 Cl -0.21050(7) 0.48103(7) 0.06261(17) 0.0510(4) Uani 1 1 d . . .
C1 C -0.0310(3) 0.5926(2) -0.1285(5) 0.0339(11) Uani 0.50 1 d PD A 1
N1 N -0.0872(6) 0.5674(2) -0.0591(10) 0.033(3) Uani 0.50 1 d PD A 1
C2 C -0.1637(6) 0.5939(6) -0.0561(15) 0.059(3) Uani 0.50 1 d PD A 1
H2A H -0.2037 0.5685 -0.0320 0.071 Uiso 0.50 1 calc PR A 1
H2B H -0.1631 0.6215 0.0112 0.071 Uiso 0.50 1 calc PR A 1
C3 C -0.1818(13) 0.617(2) -0.183(8) 0.088(5) Uani 0.50 1 d PD A 1
H3A H -0.2329 0.6332 -0.1789 0.106 Uiso 0.50 1 calc PR A 1
H3B H -0.1844 0.5886 -0.2496 0.106 Uiso 0.50 1 calc PR A 1
C4 C -0.1250(12) 0.6556(18) -0.226(9) 0.070(7) Uani 0.50 1 d PD A 1
H4A H -0.1380 0.6898 -0.1879 0.084 Uiso 0.50 1 calc PR A 1
H4B H -0.1264 0.6589 -0.3227 0.084 Uiso 0.50 1 calc PR A 1
N3 N -0.0465(10) 0.640(2) -0.183(9) 0.042(9) Uani 0.50 1 d PD A 1
C5 C 0.0139(12) 0.673(2) -0.241(10) 0.064(2) Uani 0.50 1 d PD A 1
H5A H 0.0028 0.7102 -0.2204 0.076 Uiso 0.50 1 calc PR A 1
H5B H 0.0140 0.6695 -0.3374 0.076 Uiso 0.50 1 calc PR A 1
C6 C 0.0914(12) 0.6591(6) -0.188(2) 0.059(5) Uani 0.50 1 d PD A 1
H6A H 0.0949 0.6684 -0.0939 0.071 Uiso 0.50 1 calc PR A 1
H6B H 0.1322 0.6778 -0.2358 0.071 Uiso 0.50 1 calc PR A 1
C7 C 0.1004(7) 0.6007(5) -0.2054(13) 0.049(2) Uani 0.50 1 d PD A 1
H7A H 0.0946 0.5916 -0.2990 0.058 Uiso 0.50 1 calc PR A 1
H7B H 0.1522 0.5899 -0.1769 0.058 Uiso 0.50 1 calc PR A 1
N2 N 0.0418(5) 0.5728(3) -0.1270(13) 0.027(3) Uani 0.50 1 d PD . 1
C1' C -0.0310(3) 0.5926(2) -0.1285(5) 0.0339(11) Uani 0.50 1 d PD A 2
N1' N -0.0885(6) 0.5576(3) -0.1017(10) 0.033(3) Uani 0.50 1 d PD A 2
C2' C -0.1617(7) 0.5651(5) -0.1736(15) 0.059(3) Uani 0.50 1 d PD A 2
H2'A H -0.1557 0.5529 -0.2649 0.071 Uiso 0.50 1 calc PR A 2
H2'B H -0.2023 0.5440 -0.1317 0.071 Uiso 0.50 1 calc PR A 2
C3' C -0.1845(13) 0.6192(18) -0.174(8) 0.088(5) Uani 0.50 1 d PD A 2
H3'A H -0.2046 0.6277 -0.0859 0.106 Uiso 0.50 1 calc PR A 2
H3'B H -0.2273 0.6232 -0.2366 0.106 Uiso 0.50 1 calc PR A 2
C4' C -0.1256(11) 0.6579(18) -0.207(9) 0.070(7) Uani 0.50 1 d PD A 2
H4'A H -0.1286 0.6871 -0.1443 0.084 Uiso 0.50 1 calc PR A 2
H4'B H -0.1358 0.6717 -0.2957 0.084 Uiso 0.50 1 calc PR A 2
N3' N -0.0468(10) 0.635(2) -0.203(9) 0.042(9) Uani 0.50 1 d PD A 2
C5' C 0.0139(12) 0.673(2) -0.239(10) 0.064(2) Uani 0.50 1 d PD A 2
H5'A H 0.0102 0.7038 -0.1803 0.076 Uiso 0.50 1 calc PR A 2
H5'B H 0.0059 0.6851 -0.3297 0.076 Uiso 0.50 1 calc PR A 2
C6' C 0.0925(12) 0.6499(7) -0.2266(19) 0.059(5) Uani 0.50 1 d PD A 2
H6'A H 0.1319 0.6774 -0.2318 0.071 Uiso 0.50 1 calc PR A 2
H6'B H 0.1014 0.6250 -0.2990 0.071 Uiso 0.50 1 calc PR A 2
C7' C 0.0980(7) 0.6220(5) -0.0952(12) 0.049(2) Uani 0.50 1 d PD A 2
H7'A H 0.1502 0.6076 -0.0835 0.058 Uiso 0.50 1 calc PR A 2
H7'B H 0.0879 0.6467 -0.0231 0.058 Uiso 0.50 1 calc PR A 2
N2' N 0.0414(6) 0.5798(3) -0.0923(13) 0.027(3) Uani 0.50 1 d PD . 2
C8 C 0.0149(11) 0.550(2) 0.239(3) 0.029(4) Uani 0.50 1 d PDU A 1
N4 N -0.0520(8) 0.5265(9) 0.2043(11) 0.031(4) Uani 0.50 1 d PD A 1
C9 C -0.1066(7) 0.5207(5) 0.3155(12) 0.050(2) Uani 0.50 1 d PD A 1
H9A H -0.0862 0.4950 0.3785 0.061 Uiso 0.50 1 calc PR A 1
H9B H -0.1562 0.5076 0.2823 0.061 Uiso 0.50 1 calc PR A 1
C10 C -0.1191(13) 0.5717(11) 0.385(2) 0.067(8) Uani 0.50 1 d PD A 1
H10A H -0.1409 0.5972 0.3224 0.080 Uiso 0.50 1 calc PR A 1
H10B H -0.1562 0.5669 0.4569 0.080 Uiso 0.50 1 calc PR A 1
C11 C -0.0451(15) 0.592(2) 0.438(3) 0.056(8) Uani 0.50 1 d PD A 1
H11A H -0.0398 0.5812 0.5309 0.067 Uiso 0.50 1 calc PR A 1
H11B H -0.0458 0.6305 0.4358 0.067 Uiso 0.50 1 calc PR A 1
N6 N 0.0231(12) 0.5722(14) 0.360(2) 0.031(5) Uani 0.50 1 d PD A 1
C12 C 0.0918(17) 0.604(3) 0.397(4) 0.056(4) Uani 0.50 1 d PD A 1
H12A H 0.1063 0.5964 0.4888 0.068 Uiso 0.50 1 calc PR A 1
H12B H 0.0786 0.6414 0.3916 0.068 Uiso 0.50 1 calc PR A 1
C13 C 0.1589(16) 0.593(3) 0.308(4) 0.057(4) Uani 0.50 1 d PD A 1
H13A H 0.1993 0.6194 0.3209 0.068 Uiso 0.50 1 calc PR A 1
H13B H 0.1808 0.5585 0.3289 0.068 Uiso 0.50 1 calc PR A 1
C14 C 0.1326(6) 0.5939(5) 0.1722(12) 0.049(2) Uani 0.50 1 d PD A 1
H14A H 0.1768 0.5877 0.1135 0.059 Uiso 0.50 1 calc PR A 1
H14B H 0.1116 0.6286 0.1521 0.059 Uiso 0.50 1 calc PR A 1
N5 N 0.0729(7) 0.5541(3) 0.1463(6) 0.030(2) Uani 0.50 1 d PD . 1
C8' C 0.0124(11) 0.555(2) 0.234(3) 0.029(4) Uani 0.50 1 d PDU A 2
N4' N -0.0564(8) 0.5391(8) 0.1872(13) 0.031(4) Uani 0.50 1 d PD A 2
C9' C -0.1234(7) 0.5601(5) 0.2577(12) 0.050(2) Uani 0.50 1 d PD A 2
H9'A H -0.1705 0.5421 0.2290 0.061 Uiso 0.50 1 calc PR A 2
H9'B H -0.1292 0.5976 0.2385 0.061 Uiso 0.50 1 calc PR A 2
C10' C -0.1113(13) 0.5521(11) 0.4041(19) 0.067(8) Uani 0.50 1 d PD A 2
H10C H -0.1570 0.5645 0.4522 0.080 Uiso 0.50 1 calc PR A 2
H10D H -0.1052 0.5146 0.4222 0.080 Uiso 0.50 1 calc PR A 2
C11' C -0.0417(15) 0.581(2) 0.452(3) 0.056(8) Uani 0.50 1 d PD A 2
H11C H -0.0207 0.5629 0.5297 0.067 Uiso 0.50 1 calc PR A 2
H11D H -0.0565 0.6163 0.4778 0.067 Uiso 0.50 1 calc PR A 2
N6' N 0.0191(12) 0.5833(14) 0.346(2) 0.031(5) Uani 0.50 1 d PD A 2
C12' C 0.0956(17) 0.599(3) 0.399(4) 0.056(4) Uani 0.50 1 d PD A 2
H12C H 0.1093 0.5767 0.4740 0.068 Uiso 0.50 1 calc PR A 2
H12D H 0.0929 0.6354 0.4308 0.068 Uiso 0.50 1 calc PR A 2
C13' C 0.1569(16) 0.595(2) 0.294(4) 0.057(4) Uani 0.50 1 d PD A 2
H13C H 0.1493 0.6223 0.2273 0.068 Uiso 0.50 1 calc PR A 2
H13D H 0.2082 0.5999 0.3338 0.068 Uiso 0.50 1 calc PR A 2
C14' C 0.1521(6) 0.5431(5) 0.2327(13) 0.049(2) Uani 0.50 1 d PD A 2
H14C H 0.1933 0.5392 0.1669 0.059 Uiso 0.50 1 calc PR A 2
H14D H 0.1587 0.5159 0.3000 0.059 Uiso 0.50 1 calc PR A 2
N5' N 0.0769(7) 0.5374(4) 0.1693(6) 0.030(2) Uani 0.50 1 d PD . 2
P1 P 0.2946(6) 0.2500 -0.0016(12) 0.040(2) Uani 0.555(13) 2 d SPD . 1
F1 F 0.2068(7) 0.2500 -0.0413(19) 0.134(7) Uiso 0.555(13) 2 d SPD . 1
F2 F 0.3817(6) 0.2500 0.0365(13) 0.094(5) Uiso 0.555(13) 2 d SPD . 1
F3 F 0.2961(6) 0.3118(3) 0.0023(10) 0.097(4) Uiso 0.555(13) 1 d PD . 1
F4 F 0.3201(18) 0.2500 -0.1505(16) 0.190(16) Uiso 0.555(13) 2 d SPD . 1
F5 F 0.2719(8) 0.2500 0.1488(12) 0.075(4) Uiso 0.555(13) 2 d SPD . 1
P1' P 0.2919(9) 0.2500 -0.0338(15) 0.042(3) Uani 0.445(13) 2 d SPD . 2
F1' F 0.2425(13) 0.2500 0.097(2) 0.123(8) Uiso 0.445(13) 2 d SPD . 2
F2' F 0.3415(16) 0.2500 -0.1576(18) 0.107(9) Uiso 0.445(13) 2 d SPD . 2
F3' F 0.3405(10) 0.2959(7) 0.0281(17) 0.160(8) Uiso 0.445(13) 1 d PD . 2
F4' F 0.2445(8) 0.2946(6) -0.0973(15) 0.127(7) Uiso 0.445(13) 1 d PD . 2
C16 C 0.0087(7) 0.2500 -0.1320(12) 0.072(3) Uiso 1 2 d SD . .
C15 C 0.019(2) 0.2940(10) -0.226(3) 0.069(9) Uiso 0.27(2) 1 d PD B 1
H15A H -0.0078 0.2864 -0.3073 0.104 Uiso 0.27(2) 1 calc PR B 1
H15B H 0.0740 0.2985 -0.2438 0.104 Uiso 0.27(2) 1 calc PR B 1
H15C H -0.0013 0.3258 -0.1870 0.104 Uiso 0.27(2) 1 calc PR B 1
C15' C 0.0429(8) 0.3008(4) -0.1707(17) 0.086(4) Uiso 0.73(2) 1 d PD B 2
H15D H 0.0733 0.3145 -0.0979 0.129 Uiso 0.73(2) 1 calc PR B 2
H15E H 0.0019 0.3253 -0.1923 0.129 Uiso 0.73(2) 1 calc PR B 2
H15F H 0.0759 0.2959 -0.2472 0.129 Uiso 0.73(2) 1 calc PR B 2
O1 O -0.002(3) 0.2500 -0.0142(17) 0.093(4) Uiso 0.27(2) 2 d SPD B 1
O1' O -0.0458(10) 0.2500 -0.0507(15) 0.093(4) Uiso 0.73(2) 2 d SP B 2
O2 O 0.1283(5) 0.2500 -0.4974(10) 0.122(4) Uani 1 2 d SD . .
C18 C 0.1967(5) 0.2500 -0.4693(11) 0.065(3) Uiso 1 2 d SD . .
C17 C 0.2310(10) 0.3010(5) -0.4292(19) 0.084(5) Uiso 0.555(13) 1 d PD . 1
H17A H 0.2032 0.3147 -0.3534 0.127 Uiso 0.555(13) 1 calc PR . 1
H17B H 0.2272 0.3256 -0.5020 0.127 Uiso 0.555(13) 1 calc PR . 1
H17C H 0.2849 0.2960 -0.4060 0.127 Uiso 0.555(13) 1 calc PR . 1
C17' C 0.2502(13) 0.2953(8) -0.479(3) 0.103(9) Uiso 0.445(13) 1 d PD . 2
H17D H 0.2858 0.2900 -0.5515 0.155 Uiso 0.445(13) 1 calc PR . 2
H17E H 0.2791 0.2986 -0.3968 0.155 Uiso 0.445(13) 1 calc PR . 2
H17F H 0.2206 0.3271 -0.4936 0.155 Uiso 0.445(13) 1 calc PR . 2

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 0.01623(9) 0.03100(11) 0.02800(10) -0.00211(7) 0.00034(7) -0.00170(7)
Cl1 0.0257(6) 0.0659(10) 0.0614(9) -0.0154(8) 0.0089(6) -0.0087(6)
C1 0.047(3) 0.029(3) 0.026(3) -0.004(2) -0.002(2) 0.000(2)
N1 0.028(2) 0.044(4) 0.029(6) 0.000(4) -0.005(3) 0.007(3)
C2 0.036(5) 0.059(6) 0.082(8) 0.010(5) -0.012(5) 0.010(4)
C3 0.063(5) 0.061(6) 0.141(12) -0.009(7) -0.038(6) 0.033(4)
C4 0.087(6) 0.058(6) 0.064(18) 0.009(8) -0.010(5) 0.033(4)
N3 0.061(3) 0.033(7) 0.03(2) -0.004(12) -0.004(3) 0.010(3)
C5 0.101(6) 0.035(4) 0.055(5) 0.009(3) 0.008(4) -0.003(4)
C6 0.083(6) 0.052(7) 0.041(12) 0.003(7) 0.014(7) -0.026(5)
C7 0.049(5) 0.045(5) 0.052(5) 0.010(4) 0.009(4) -0.010(4)
N2 0.033(2) 0.027(3) 0.021(7) -0.010(4) 0.003(3) -0.005(2)
C1' 0.047(3) 0.029(3) 0.026(3) -0.004(2) -0.002(2) 0.000(2)
N1' 0.028(2) 0.044(4) 0.029(6) 0.000(4) -0.005(3) 0.007(3)
C2' 0.036(5) 0.059(6) 0.082(8) 0.010(5) -0.012(5) 0.010(4)
C3' 0.063(5) 0.061(6) 0.141(12) -0.009(7) -0.038(6) 0.033(4)
C4' 0.087(6) 0.058(6) 0.064(18) 0.009(8) -0.010(5) 0.033(4)
N3' 0.061(3) 0.033(7) 0.03(2) -0.004(12) -0.004(3) 0.010(3)
C5' 0.101(6) 0.035(4) 0.055(5) 0.009(3) 0.008(4) -0.003(4)
C6' 0.083(6) 0.052(7) 0.041(12) 0.003(7) 0.014(7) -0.026(5)
C7' 0.049(5) 0.045(5) 0.052(5) 0.010(4) 0.009(4) -0.010(4)
N2' 0.033(2) 0.027(3) 0.021(7) -0.010(4) 0.003(3) -0.005(2)
C8 0.032(3) 0.030(8) 0.025(3) 0.004(4) -0.001(2) -0.002(3)
N4 0.025(3) 0.028(10) 0.039(4) -0.007(6) 0.006(3) -0.003(4)
C9 0.041(5) 0.060(6) 0.050(6) -0.024(4) 0.013(4) -0.012(5)
C10 0.060(6) 0.09(2) 0.055(7) -0.022(10) 0.033(6) -0.029(10)
C11 0.055(4) 0.08(2) 0.036(6) -0.016(10) 0.019(4) -0.017(6)
N6 0.037(3) 0.033(13) 0.022(4) 0.003(7) 0.000(3) -0.009(5)
C12 0.056(4) 0.073(10) 0.040(4) -0.015(4) -0.004(3) -0.023(5)
C13 0.039(4) 0.076(6) 0.055(7) -0.021(6) -0.007(4) -0.018(3)
C14 0.027(4) 0.067(6) 0.053(5) -0.017(4) -0.008(4) -0.005(4)
N5 0.031(3) 0.041(6) 0.018(3) 0.007(4) -0.004(3) -0.011(4)
C8' 0.032(3) 0.030(8) 0.025(3) 0.004(4) -0.001(2) -0.002(3)
N4' 0.025(3) 0.028(10) 0.039(4) -0.007(6) 0.006(3) -0.003(4)
C9' 0.041(5) 0.060(6) 0.050(6) -0.024(4) 0.013(4) -0.012(5)
C10' 0.060(6) 0.09(2) 0.055(7) -0.022(10) 0.033(6) -0.029(10)
C11' 0.055(4) 0.08(2) 0.036(6) -0.016(10) 0.019(4) -0.017(6)
N6' 0.037(3) 0.033(13) 0.022(4) 0.003(7) 0.000(3) -0.009(5)
C12' 0.056(4) 0.073(10) 0.040(4) -0.015(4) -0.004(3) -0.023(5)
C13' 0.039(4) 0.076(6) 0.055(7) -0.021(6) -0.007(4) -0.018(3)
C14' 0.027(4) 0.067(6) 0.053(5) -0.017(4) -0.008(4) -0.005(4)
N5' 0.031(3) 0.041(6) 0.018(3) 0.007(4) -0.004(3) -0.011(4)
P1 0.036(3) 0.036(3) 0.048(5) 0.000 -0.002(3) 0.000
P1' 0.052(5) 0.031(4) 0.044(6) 0.000 0.006(4) 0.000
O2 0.057(6) 0.198(12) 0.111(8) 0.000 -0.010(5) 0.000

_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 N2' 2.065(4) 5_565 ?
Re1 N5' 2.066(4) 5_565 ?
Re1 N2 2.066(4) 5_565 ?
Re1 N5 2.068(4) 5_565 ?
Re1 N1' 2.069(4) . y
Re1 N1 2.071(4) . y
Re1 N4' 2.071(4) . y
Re1 N4 2.072(4) . y
Re1 Re1 2.2241(4) 5_565 y
Re1 Re1 2.2241(4) 5_565 ?
Re1 Cl1 2.6131(13) . y
C1 N3 1.354(13) . ?
C1 N2 1.357(10) . ?
C1 N1 1.359(10) . ?
N1 C2 1.485(12) . ?
C2 C3 1.45(5) . ?
C3 C4 1.463(15) . ?
C4 N3 1.48(2) . ?
N3 C5 1.472(18) . ?
C5 C6 1.49(2) . ?
C6 C7 1.511(17) . ?
C7 N2 1.469(12) . ?
N2 Re1 2.066(4) 5_565 y
N2 Re1 2.066(4) 5_565 ?
N1' C2' 1.473(12) . ?
C2' C3' 1.44(5) . ?
C3' C4' 1.456(15) . ?
C4' N3' 1.48(2) . ?
N3' C5' 1.472(18) . ?
C5' C6' 1.49(2) . ?
C6' C7' 1.511(17) . ?
C7' N2' 1.454(12) . ?
N2' Re1 2.065(4) 5_565 y
N2' Re1 2.065(4) 5_565 ?
C8 N4 1.350(12) . ?
C8 N6 1.355(12) . ?
C8 N5 1.378(19) . ?
N4 C9 1.475(13) . ?
C9 C10 1.49(2) . ?
C10 C11 1.484(15) . ?
C11 N6 1.51(2) . ?
N6 C12 1.489(19) . ?
C12 C13 1.498(16) . ?
C13 C14 1.45(4) . ?
C14 N5 1.471(11) . ?
N5 Re1 2.068(4) 5_565 ?
N5 Re1 2.068(4) 5_565 ?
C8' N4' 1.341(13) . ?
C8' N6' 1.352(12) . ?
C8' N5' 1.37(2) . ?
N4' C9' 1.462(13) . ?
C9' C10' 1.51(2) . ?
C10' C11' 1.488(15) . ?
C11' N6' 1.50(2) . ?
N6' C12' 1.483(19) . ?
C12' C13' 1.502(16) . ?
C13' C14' 1.47(4) . ?
C14' N5' 1.456(12) . ?
N5' Re1 2.066(4) 5_565 y
N5' Re1 2.066(4) 5_565 y
P1 F2 1.555(9) . ?
P1 F1 1.569(9) . ?
P1 F4 1.569(9) . ?
P1 F5 1.570(9) . ?
P1 F3 1.578(7) . ?
P1 F3 1.578(7) 7_565 ?
P1' F2' 1.517(16) . ?
P1' F4' 1.544(14) 7_565 ?
P1' F4' 1.544(14) . ?
P1' F3' 1.571(14) . ?
P1' F3' 1.571(14) 7_565 ?
P1' F1' 1.572(16) . ?
C16 O1 1.206(10) . ?
C16 O1' 1.250(16) . ?
C16 C15' 1.478(8) 7_565 ?
C16 C15' 1.478(8) . ?
C16 C15 1.479(10) 7_565 ?
C16 C15 1.479(10) . ?
O2 C18 1.216(8) . ?
C18 C17' 1.484(10) . ?
C18 C17' 1.484(10) 7_565 ?
C18 C17 1.486(9) . ?
C18 C17 1.486(9) 7_565 ?

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
N2' Re1 N5' 90.1(5) 5_565 5_565 ?
N2' Re1 N5 76.5(5) 5_565 5_565 ?
N2 Re1 N5 87.4(5) 5_565 5_565 ?
N2' Re1 N1' 165.5(5) 5_565 . ?
N5' Re1 N1' 75.4(4) 5_565 . ?
N2 Re1 N1' 175.9(5) 5_565 . ?
N5 Re1 N1' 88.9(4) 5_565 . ?
N2' Re1 N1 178.6(4) 5_565 . ?
N5' Re1 N1 89.2(4) 5_565 . ?
N2 Re1 N1 169.5(5) 5_565 . ?
N5 Re1 N1 102.8(4) 5_565 . ?
N2' Re1 N4' 101.2(8) 5_565 . ?
N5' Re1 N4' 168.6(8) 5_565 . ?
N2 Re1 N4' 90.3(8) 5_565 . ?
N5 Re1 N4' 176.8(6) 5_565 . ?
N1' Re1 N4' 93.3(8) . . ?
N1 Re1 N4' 79.5(8) . . ?
N2' Re1 N4 90.8(8) 5_565 . ?
N5' Re1 N4 178.3(7) 5_565 . ?
N2 Re1 N4 79.9(8) 5_565 . ?
N5 Re1 N4 167.2(7) 5_565 . ?
N1' Re1 N4 103.7(8) . . ?
N1 Re1 N4 89.8(7) . . ?
N2' Re1 Re1 90.4(3) 5_565 5_565 ?
N5' Re1 Re1 91.3(3) 5_565 5_565 ?
N2 Re1 Re1 91.5(3) 5_565 5_565 ?
N5 Re1 Re1 92.1(3) 5_565 5_565 ?
N1' Re1 Re1 90.5(3) . 5_565 ?
N1 Re1 Re1 90.8(3) . 5_565 ?
N4' Re1 Re1 90.1(4) . 5_565 ?
N4 Re1 Re1 90.1(4) . 5_565 ?
N2' Re1 Re1 90.4(3) 5_565 5_565 ?
N5' Re1 Re1 91.3(3) 5_565 5_565 ?
N2 Re1 Re1 91.5(3) 5_565 5_565 ?
N5 Re1 Re1 92.1(3) 5_565 5_565 ?
N1' Re1 Re1 90.5(3) . 5_565 ?
N1 Re1 Re1 90.8(3) . 5_565 ?
N4' Re1 Re1 90.1(4) . 5_565 ?
N4 Re1 Re1 90.1(4) . 5_565 ?
Re1 Re1 Re1 0.000(13) 5_565 5_565 ?
N2' Re1 Cl1 89.8(3) 5_565 . ?
N5' Re1 Cl1 89.8(3) 5_565 . ?
N2 Re1 Cl1 88.5(3) 5_565 . ?
N5 Re1 Cl1 89.0(3) 5_565 . ?
N1' Re1 Cl1 89.6(3) . . ?
N1 Re1 Cl1 89.0(3) . . ?
N4' Re1 Cl1 88.8(4) . . ?
N4 Re1 Cl1 88.8(4) . . ?
Re1 Re1 Cl1 178.87(4) 5_565 . ?
Re1 Re1 Cl1 178.87(4) 5_565 . ?
N3 C1 N2 121.3(11) . . ?
N3 C1 N1 119.5(16) . . ?
N2 C1 N1 118.7(5) . . ?
C1 N1 C2 115.5(6) . . ?
C1 N1 Re1 118.5(5) . . ?
C2 N1 Re1 125.8(7) . . ?
C3 C2 N1 111(2) . . ?
C2 C3 C4 113(4) . . ?
C3 C4 N3 110.2(13) . . ?
C1 N3 C5 122.8(17) . . ?
C1 N3 C4 122.8(19) . . ?
C5 N3 C4 112.2(18) . . ?
N3 C5 C6 111(2) . . ?
C5 C6 C7 107(3) . . ?
N2 C7 C6 110.1(12) . . ?
C1 N2 C7 117.0(6) . . ?
C1 N2 Re1 118.5(5) . 5_565 ?
C7 N2 Re1 124.5(7) . 5_565 ?
C1 N2 Re1 118.5(5) . 5_565 ?
C7 N2 Re1 124.5(7) . 5_565 ?
Re1 N2 Re1 0.000(10) 5_565 5_565 ?
C2' N1' Re1 124.9(7) . . ?
C3' C2' N1' 111(2) . . ?
C2' C3' C4' 117(3) . . ?
C3' C4' N3' 112(2) . . ?
C5' N3' C4' 113(2) . . ?
N3' C5' C6' 112(2) . . ?
C5' C6' C7' 109(3) . . ?
N2' C7' C6' 108.9(12) . . ?
C7' N2' Re1 124.1(7) . 5_565 ?
C7' N2' Re1 124.1(7) . 5_565 ?
Re1 N2' Re1 0.000(10) 5_565 5_565 ?
N4 C8 N6 120.7(13) . . ?
N4 C8 N5 118.6(14) . . ?
N6 C8 N5 120.5(13) . . ?
C8 N4 C9 113.2(12) . . ?
C8 N4 Re1 119.6(10) . . ?
C9 N4 Re1 126.7(8) . . ?
N4 C9 C10 111.2(14) . . ?
C11 C10 C9 111(2) . . ?
C10 C11 N6 111.3(13) . . ?
C8 N6 C12 122.6(16) . . ?
C8 N6 C11 122.2(18) . . ?
C12 N6 C11 107.9(18) . . ?
N6 C12 C13 111.2(17) . . ?
C14 C13 C12 109(3) . . ?
C13 C14 N5 112.2(19) . . ?
C8 N5 C14 116.2(11) . . ?
C8 N5 Re1 116.1(10) . 5_565 ?
C14 N5 Re1 127.7(7) . 5_565 ?
C8 N5 Re1 116.1(10) . 5_565 ?
C14 N5 Re1 127.7(7) . 5_565 ?
Re1 N5 Re1 0.000(13) 5_565 5_565 ?
N4' C8' N6' 122.1(14) . . ?
N4' C8' N5' 117.3(14) . . ?
N6' C8' N5' 120.4(15) . . ?
C8' N4' C9' 114.9(11) . . ?
C8' N4' Re1 120.4(10) . . ?
C9' N4' Re1 124.4(8) . . ?
N4' C9' C10' 108.6(15) . . ?
C11' C10' C9' 111(2) . . ?
C10' C11' N6' 111.0(13) . . ?
C8' N6' C12' 121.7(15) . . ?
C8' N6' C11' 121.0(16) . . ?
C12' N6' C11' 112.4(17) . . ?
N6' C12' C13' 110.8(18) . . ?
C14' C13' C12' 109(3) . . ?
N5' C14' C13' 109.2(19) . . ?
C8' N5' C14' 119.1(10) . . ?
C8' N5' Re1 117.8(11) . 5_565 ?
C14' N5' Re1 123.1(8) . 5_565 ?
C8' N5' Re1 117.8(11) . 5_565 ?
C14' N5' Re1 123.1(8) . 5_565 ?
Re1 N5' Re1 0.000(13) 5_565 5_565 ?
F2 P1 F1 179.5(12) . . ?
F2 P1 F4 88.0(13) . . ?
F1 P1 F4 91.5(14) . . ?
F2 P1 F5 90.1(9) . . ?
F1 P1 F5 90.4(10) . . ?
F4 P1 F5 178.1(14) . . ?
F2 P1 F3 88.7(5) . . ?
F1 P1 F3 91.3(5) . . ?
F4 P1 F3 91.1(5) . . ?
F5 P1 F3 88.9(5) . . ?
F2 P1 F3 88.7(5) . 7_565 ?
F1 P1 F3 91.3(5) . 7_565 ?
F4 P1 F3 91.1(5) . 7_565 ?
F5 P1 F3 88.9(5) . 7_565 ?
F3 P1 F3 176.6(11) . 7_565 ?
F2' P1' F4' 87.5(11) . 7_565 ?
F2' P1' F4' 87.5(11) . . ?
F4' P1' F4' 95.0(14) 7_565 . ?
F2' P1' F3' 91.5(10) . . ?
F4' P1' F3' 178.8(13) 7_565 . ?
F4' P1' F3' 84.3(8) . . ?
F2' P1' F3' 91.5(10) . 7_565 ?
F4' P1' F3' 84.3(8) 7_565 7_565 ?
F4' P1' F3' 178.8(13) . 7_565 ?
F3' P1' F3' 96.4(18) . 7_565 ?
F2' P1' F1' 178.6(17) . . ?
F4' P1' F1' 93.4(10) 7_565 . ?
F4' P1' F1' 93.4(10) . . ?
F3' P1' F1' 87.5(10) . . ?
F3' P1' F1' 87.5(10) 7_565 . ?
O1 C16 C15' 108.9(11) . 7_565 ?
O1' C16 C15' 118.4(7) . 7_565 ?
O1 C16 C15' 108.9(11) . . ?
O1' C16 C15' 118.4(7) . . ?
C15' C16 C15' 122.7(13) 7_565 . ?
O1 C16 C15 130.6(14) . 7_565 ?
O1' C16 C15 121.0(14) . 7_565 ?
C15' C16 C15 27.8(13) 7_565 7_565 ?
C15' C16 C15 116.5(16) . 7_565 ?
O1 C16 C15 130.6(14) . . ?
O1' C16 C15 121.0(14) . . ?
C15' C16 C15 116.5(16) 7_565 . ?
C15' C16 C15 27.8(13) . . ?
C15 C16 C15 99(3) 7_565 . ?
O2 C18 C17' 126.2(11) . . ?
O2 C18 C17' 126.2(11) . 7_565 ?
C17' C18 C17' 102(2) . 7_565 ?
O2 C18 C17 116.8(8) . . ?
C17' C18 C17 116.9(12) 7_565 . ?
O2 C18 C17 116.8(8) . 7_565 ?
C17' C18 C17 116.9(12) . 7_565 ?
C17 C18 C17 122.2(16) . 7_565 ?

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
N2 Re1 Re1 N1 10.2(5) 5_565 . 5_565 5_565 ?
N1' Re1 Re1 N2' 14.5(5) . . 5_565 . ?
N5 Re1 Re1 N4 12.6(8) 5_565 . 5_565 5_565 ?
N4' Re1 Re1 N5' 11.3(8) . . 5_565 . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.237
_refine_diff_density_min         -1.100
_refine_diff_density_rms         0.130