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

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Isabel Santos'
'Angela Domingos'
'Raquel Garcia'
'Antonio Paulo'

_publ_contact_author_name        'Prof Isabel Santos'
_publ_contact_author_address     
;
Departamento de Quimica
Instituto Tecnologico e Nuclear
Estrada Nacional 10
Sacavem
2686-953
PORTUGAL
;

_publ_contact_author_email       ISANTOS@ITN.MCES.PT

_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
Rhenium(I) Tris(carbonyl) Complexes with Soft Scorpionates
;

data_[raquel.remesz3]remesz3b
_database_code_CSD               205976

_audit_creation_method           SHELXL
_chemical_name_systematic        
; 
? 
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     [Re{MeB(timMe)3}(CO)3].C4H8O
_chemical_formula_analytical     ?
_chemical_formula_sum            'C20 H26 B N6 O4 Re S3'
_chemical_formula_weight         707.66
_chemical_melting_point          ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
B B 0.0013 0.0007 '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'

_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                   14.053(3)
_cell_length_b                   15.030(3)
_cell_length_c                   15.128(3)
_cell_angle_alpha                74.08(2)
_cell_angle_beta                 68.28(2)
_cell_angle_gamma                63.490(10)
_cell_volume                     2633.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      7.5
_cell_measurement_theta_max      10.2

_exptl_crystal_description       plate
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1392
_exptl_absorpt_coefficient_mu    4.891
_exptl_absorpt_correction_type   'empirical via\y-scan North et al (1968)'
_exptl_absorpt_correction_T_min  0.620
_exptl_absorpt_correction_T_max  0.9996

_exptl_special_details           
; 
crystals were grown from THF/n-hexane 
;

_diffrn_ambient_temperature      293(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       CAD4-Enraf-Nonius
_diffrn_measurement_method       \w/2\qscans
_diffrn_standards_number         3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  60
_diffrn_standards_decay_%        19.3
_diffrn_reflns_number            9584
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         25.01
_reflns_number_total             9199
_reflns_number_observed          5655
_reflns_observed_criterion       >2sigma(I)

_computing_data_collection       'CAD4 software(Enraf-Nonius,1989)'
_computing_cell_refinement       'CAD4 software(Enraf-Nonius, 1989)'
_computing_data_reduction        process-MOLEN
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia,1997)'
_computing_publication_material  ?

_refine_special_details          
; 
Refinement on F^2^ for ALL reflections except for 1230 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+9.1667P] 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    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7969
_refine_ls_number_parameters     581
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_obs          0.0592
_refine_ls_wR_factor_all         0.1302
_refine_ls_wR_factor_obs         0.0908
_refine_ls_goodness_of_fit_all   1.066
_refine_ls_goodness_of_fit_obs   1.128
_refine_ls_restrained_S_all      1.248
_refine_ls_restrained_S_obs      1.129
_refine_ls_shift/esd_max         -0.010
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Re1 Re 0.67645(4) 0.73857(3) 0.40027(3) 0.0434(2) Uani 1 d . .
Re2 Re 0.90531(4) 0.81524(4) 0.79731(3) 0.0497(2) Uani 1 d . .
S1 S 0.7042(3) 0.5564(2) 0.4556(2) 0.0496(8) Uani 1 d . .
S2 S 0.4979(2) 0.7861(2) 0.5354(2) 0.0476(7) Uani 1 d . .
S3 S 0.7797(2) 0.7339(2) 0.5069(2) 0.0473(7) Uani 1 d . .
S4 S 0.9524(3) 0.9465(2) 0.8280(2) 0.0524(8) Uani 1 d . .
S5 S 1.1070(3) 0.6984(2) 0.7703(2) 0.0542(8) Uani 1 d . .
S6 S 0.8641(2) 0.7495(2) 0.9725(2) 0.0490(8) Uani 1 d . .
O1 O 0.8987(7) 0.6828(7) 0.2448(6) 0.077(3) Uani 1 d . .
O2 O 0.6344(8) 0.9594(6) 0.3334(7) 0.082(3) Uani 1 d . .
O3 O 0.5610(10) 0.7363(10) 0.2668(8) 0.116(4) Uani 1 d . .
O4 O 0.8441(8) 0.6551(7) 0.7725(7) 0.081(3) Uani 1 d . .
O5 O 0.6630(9) 0.9597(7) 0.8296(8) 0.087(3) Uani 1 d . .
O6 O 0.9544(10) 0.8872(8) 0.5836(7) 0.109(4) Uani 1 d . .
N11 N 0.7536(7) 0.5347(6) 0.6234(7) 0.047(2) Uani 1 d . .
N12 N 0.8860(8) 0.4473(7) 0.5138(8) 0.061(3) Uani 1 d . .
N21 N 0.5408(7) 0.6078(7) 0.6588(6) 0.044(2) Uani 1 d . .
N22 N 0.4138(8) 0.6418(7) 0.5910(7) 0.055(3) Uani 1 d . .
N31 N 0.6353(7) 0.7026(7) 0.6867(6) 0.043(2) Uani 1 d . .
N32 N 0.6453(8) 0.8532(7) 0.6447(6) 0.048(2) Uani 1 d . .
N41 N 1.1450(8) 0.8214(7) 0.8801(7) 0.052(3) Uani 1 d . .
N42 N 1.1721(11) 0.9090(8) 0.7394(8) 0.067(3) Uani 1 d . .
N51 N 1.1144(7) 0.6607(7) 0.9592(7) 0.046(2) Uani 1 d . .
N52 N 1.1338(8) 0.5332(7) 0.9011(7) 0.051(3) Uani 1 d . .
N61 N 0.9780(8) 0.8268(6) 1.0266(6) 0.045(2) Uani 1 d . .
N62 N 0.7975(8) 0.8956(7) 1.0780(6) 0.049(2) Uani 1 d . .
C1 C 0.8145(11) 0.7040(9) 0.3036(9) 0.058(3) Uani 1 d . .
C2 C 0.6507(10) 0.8771(9) 0.3570(9) 0.056(3) Uani 1 d . .
C3 C 0.6021(12) 0.7401(11) 0.3183(10) 0.074(4) Uani 1 d . .
C4 C 0.8671(10) 0.7166(9) 0.7796(8) 0.052(3) Uani 1 d . .
C5 C 0.7561(13) 0.9069(10) 0.8154(10) 0.071(4) Uani 1 d . .
C6 C 0.9361(12) 0.8595(11) 0.6650(11) 0.075(4) Uani 1 d . .
C10 C 0.6276(10) 0.5451(9) 0.7998(8) 0.064(4) Uani 1 d . .
H10A H 0.6313(10) 0.4795(9) 0.8008(8) 0.095 Uiso 1 calc R .
H10B H 0.5574(10) 0.5824(9) 0.8412(8) 0.095 Uiso 1 calc R .
H10C H 0.6865(10) 0.5391(9) 0.8216(8) 0.095 Uiso 1 calc R .
C11 C 0.7809(9) 0.5126(8) 0.5350(8) 0.045(3) Uani 1 d . .
C12 C 0.8453(9) 0.4811(9) 0.6553(9) 0.054(3) Uani 1 d . .
H12 H 0.8488(9) 0.4823(9) 0.7152(9) 0.065 Uiso 1 calc R .
C13 C 0.9289(11) 0.4270(10) 0.5891(11) 0.076(4) Uani 1 d . .
H13 H 1.0003(11) 0.3849(10) 0.5926(11) 0.092 Uiso 1 calc R .
C14 C 0.9468(10) 0.4016(10) 0.4242(9) 0.079(5) Uani 1 d . .
H14A H 1.0210(10) 0.3572(10) 0.4257(9) 0.119 Uiso 1 calc R .
H14B H 0.9494(10) 0.4533(10) 0.3705(9) 0.119 Uiso 1 calc R .
H14C H 0.9095(10) 0.3644(10) 0.4179(9) 0.119 Uiso 1 calc R .
C20 C 1.1718(11) 0.7423(10) 1.0492(9) 0.073(4) Uani 1 d . .
H20A H 1.1643(11) 0.8051(10) 1.0607(9) 0.109 Uiso 1 calc R .
H20B H 1.2486(11) 0.7035(10) 1.0210(9) 0.109 Uiso 1 calc R .
H20C H 1.1441(11) 0.7060(10) 1.1088(9) 0.109 Uiso 1 calc R .
C21 C 0.4867(9) 0.6747(8) 0.5979(8) 0.045(3) Uani 1 d . .
C22 C 0.5060(11) 0.5298(10) 0.6878(9) 0.061(4) Uani 1 d . .
H22 H 0.5324(11) 0.4719(10) 0.7287(9) 0.073 Uiso 1 calc R .
C23 C 0.4284(11) 0.5519(11) 0.6474(10) 0.071(4) Uani 1 d . .
H23 H 0.3897(11) 0.5121(11) 0.6561(10) 0.085 Uiso 1 calc R .
C24 C 0.3387(11) 0.6926(10) 0.5311(10) 0.075(4) Uani 1 d . .
H24A H 0.3456(11) 0.7550(10) 0.4991(10) 0.113 Uiso 1 calc R .
H24B H 0.2637(11) 0.7053(10) 0.5705(10) 0.113 Uiso 1 calc R .
H24C H 0.3575(11) 0.6510(10) 0.4842(10) 0.113 Uiso 1 calc R .
C31 C 0.6838(9) 0.7628(8) 0.6156(8) 0.041(3) Uani 1 d . .
C32 C 0.5635(9) 0.7622(9) 0.7603(8) 0.049(3) Uani 1 d . .
H32 H 0.5183(9) 0.7426(9) 0.8179(8) 0.058 Uiso 1 calc R .
C33 C 0.5708(10) 0.8510(9) 0.7340(8) 0.056(3) Uani 1 d . .
H33 H 0.5315(10) 0.9039(9) 0.7706(8) 0.067 Uiso 1 calc R .
C34 C 0.6735(10) 0.9387(8) 0.5889(9) 0.063(4) Uani 1 d . .
H34A H 0.6350(10) 0.9936(8) 0.6260(9) 0.095 Uiso 1 calc R .
H34B H 0.6518(10) 0.9584(8) 0.5310(9) 0.095 Uiso 1 calc R .
H34C H 0.7521(10) 0.9202(8) 0.5730(9) 0.095 Uiso 1 calc R .
C41 C 1.0928(10) 0.8890(9) 0.8171(8) 0.050(3) Uani 1 d . .
C42 C 1.2590(11) 0.7962(10) 0.8399(11) 0.068(4) Uani 1 d . .
H42 H 1.3143(11) 0.7501(10) 0.8679(11) 0.082 Uiso 1 calc R .
C43 C 1.2734(12) 0.8503(10) 0.7546(11) 0.067(4) Uani 1 d . .
H43 H 1.3415(12) 0.8486(10) 0.7118(11) 0.080 Uiso 1 calc R .
C44 C 1.1488(13) 0.9784(12) 0.6558(11) 0.100(5) Uani 1 d . .
H44A H 1.2171(13) 0.9805(12) 0.6102(11) 0.150 Uiso 1 calc R .
H44B H 1.1009(13) 1.0440(12) 0.6741(11) 0.150 Uiso 1 calc R .
H44C H 1.1131(13) 0.9570(12) 0.6274(11) 0.150 Uiso 1 calc R .
C51 C 1.1192(9) 0.6316(8) 0.8803(8) 0.049(3) Uani 1 d . .
C52 C 1.1238(10) 0.5798(9) 1.0298(9) 0.060(3) Uani 1 d . .
H52 H 1.1212(10) 0.5791(9) 1.0923(9) 0.072 Uiso 1 calc R .
C53 C 1.1373(11) 0.5022(10) 0.9928(10) 0.068(4) Uani 1 d . .
H53 H 1.1474(11) 0.4378(10) 1.0250(10) 0.081 Uiso 1 calc R .
C54 C 1.1457(12) 0.4744(9) 0.8340(9) 0.075(4) Uani 1 d . .
H54A H 1.1397(12) 0.5158(9) 0.7739(9) 0.112 Uiso 1 calc R .
H54B H 1.0884(12) 0.4482(9) 0.8590(9) 0.112 Uiso 1 calc R .
H54C H 1.2170(12) 0.4198(9) 0.8244(9) 0.112 Uiso 1 calc R .
C61 C 0.8846(9) 0.8242(8) 1.0262(7) 0.041(3) Uani 1 d . .
C62 C 0.9504(12) 0.9019(9) 1.0777(9) 0.062(4) Uani 1 d . .
H62 H 0.9997(12) 0.9202(9) 1.0888(9) 0.074 Uiso 1 calc R .
C63 C 0.8382(12) 0.9445(9) 1.1089(9) 0.065(4) Uani 1 d . .
H63 H 0.7964(12) 0.9976(9) 1.1451(9) 0.078 Uiso 1 calc R .
C64 C 0.6809(10) 0.9218(10) 1.0930(9) 0.071(4) Uani 1 d . .
H64A H 0.6726(10) 0.8767(10) 1.0648(9) 0.106 Uiso 1 calc R .
H64B H 0.6489(10) 0.9893(10) 1.0636(9) 0.106 Uiso 1 calc R .
H64C H 0.6438(10) 0.9169(10) 1.1606(9) 0.106 Uiso 1 calc R .
B1 B 0.6404(10) 0.6030(10) 0.6915(8) 0.043(3) Uani 1 d . .
B2 B 1.1031(12) 0.7623(10) 0.9786(10) 0.054(4) Uani 1 d . .
O1S O 0.4511(19) 0.7096(18) -0.0031(15) 0.233(9) Uiso 1 d . .
C1S C 0.4164(25) 0.8068(23) 0.0134(21) 0.221(13) Uiso 1 d . .
H1S1 H 0.3945(25) 0.8541(23) -0.0406(21) 0.265 Uiso 1 calc R .
H1S2 H 0.3537(25) 0.8215(23) 0.0707(21) 0.265 Uiso 1 calc R .
C2S C 0.5056(26) 0.8124(22) 0.0251(21) 0.217(13) Uiso 1 d . .
H2S1 H 0.4836(26) 0.8412(22) 0.0831(21) 0.260 Uiso 1 calc R .
H2S2 H 0.5357(26) 0.8541(22) -0.0291(21) 0.260 Uiso 1 calc R .
C3S C 0.5859(26) 0.7134(25) 0.0315(22) 0.234(14) Uiso 1 d . .
H3S1 H 0.6183(26) 0.7032(25) 0.0819(22) 0.281 Uiso 1 calc R .
H3S2 H 0.6448(26) 0.7037(25) -0.0286(22) 0.281 Uiso 1 calc R .
C4S C 0.5359(29) 0.6394(25) 0.0525(24) 0.269(16) Uiso 1 d . .
H4S1 H 0.5018(29) 0.6244(25) 0.1204(24) 0.322 Uiso 1 calc R .
H4S2 H 0.5868(29) 0.5781(25) 0.0245(24) 0.322 Uiso 1 calc R .
O2S O 0.1322(22) 0.7938(30) 0.3592(24) 0.434(19) Uiso 1 d D .
C5S C 0.1684(32) 0.8601(25) 0.3828(23) 0.319(20) Uiso 1 d D .
H5S1 H 0.1804(32) 0.8365(25) 0.4457(23) 0.383 Uiso 1 calc R .
H5S2 H 0.1124(32) 0.9278(25) 0.3830(23) 0.383 Uiso 1 calc R .
C6S C 0.2774(32) 0.8578(26) 0.3051(30) 0.342(22) Uiso 1 d D .
H6S1 H 0.3341(32) 0.8444(26) 0.3344(30) 0.410 Uiso 1 calc R .
H6S2 H 0.2659(32) 0.9216(26) 0.2640(30) 0.410 Uiso 1 calc R .
C7S C 0.3132(24) 0.7719(30) 0.2458(22) 0.350(23) Uiso 1 d D .
H7S1 H 0.3069(24) 0.7987(30) 0.1813(22) 0.420 Uiso 1 calc R .
H7S2 H 0.3890(24) 0.7253(30) 0.2423(22) 0.420 Uiso 1 calc R .
C8S C 0.2319(32) 0.7215(19) 0.3021(26) 0.281(17) Uiso 1 d D .
H8S1 H 0.2125(32) 0.7001(19) 0.2585(26) 0.337 Uiso 1 calc R .
H8S2 H 0.2652(32) 0.6629(19) 0.3440(26) 0.337 Uiso 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 0.0426(3) 0.0477(3) 0.0397(3) -0.0093(2) -0.0076(3) -0.0186(3)
Re2 0.0541(4) 0.0553(3) 0.0471(3) -0.0147(3) -0.0103(3) -0.0262(3)
S1 0.058(2) 0.045(2) 0.053(2) -0.0154(14) -0.018(2) -0.0191(15)
S2 0.038(2) 0.048(2) 0.050(2) -0.0064(14) -0.0091(14) -0.0130(14)
S3 0.041(2) 0.055(2) 0.048(2) -0.0175(14) -0.0057(14) -0.0198(15)
S4 0.057(2) 0.046(2) 0.055(2) -0.0070(15) -0.009(2) -0.026(2)
S5 0.057(2) 0.053(2) 0.052(2) -0.019(2) -0.002(2) -0.025(2)
S6 0.055(2) 0.051(2) 0.052(2) -0.0149(14) -0.0039(15) -0.034(2)
O1 0.060(6) 0.093(7) 0.065(6) -0.034(5) 0.012(5) -0.028(5)
O2 0.097(8) 0.047(6) 0.085(7) 0.014(5) -0.025(6) -0.027(5)
O3 0.119(10) 0.163(12) 0.104(9) -0.013(8) -0.058(8) -0.071(9)
O4 0.098(8) 0.085(7) 0.087(7) -0.036(6) -0.016(6) -0.052(6)
O5 0.066(7) 0.080(7) 0.107(8) -0.028(6) -0.023(6) -0.013(6)
O6 0.142(11) 0.124(9) 0.054(7) 0.002(6) -0.021(7) -0.058(8)
N11 0.034(6) 0.047(6) 0.060(7) -0.020(5) -0.013(5) -0.007(5)
N12 0.051(7) 0.057(7) 0.071(8) -0.033(6) -0.019(6) -0.003(6)
N21 0.046(6) 0.055(6) 0.037(5) 0.005(5) -0.013(5) -0.030(5)
N22 0.060(7) 0.060(7) 0.055(7) 0.002(5) -0.014(5) -0.038(6)
N31 0.027(5) 0.077(7) 0.033(5) -0.029(5) 0.000(4) -0.022(5)
N32 0.061(7) 0.047(6) 0.038(6) -0.006(5) -0.005(5) -0.029(5)
N41 0.044(6) 0.050(6) 0.070(7) -0.026(5) -0.004(6) -0.025(5)
N42 0.082(9) 0.063(7) 0.057(7) -0.014(6) 0.008(7) -0.050(7)
N51 0.041(6) 0.045(6) 0.051(6) -0.011(5) -0.009(5) -0.016(5)
N52 0.057(7) 0.041(6) 0.055(7) -0.013(5) -0.008(5) -0.022(5)
N61 0.053(6) 0.054(6) 0.037(5) -0.011(4) -0.004(5) -0.032(5)
N62 0.053(7) 0.046(6) 0.046(6) -0.017(5) -0.002(5) -0.021(5)
C1 0.067(9) 0.056(8) 0.053(8) -0.020(7) -0.008(7) -0.024(7)
C2 0.050(8) 0.048(8) 0.058(8) 0.007(6) -0.007(6) -0.024(7)
C3 0.079(11) 0.101(12) 0.044(8) 0.001(8) -0.009(8) -0.049(9)
C4 0.050(8) 0.069(9) 0.045(7) -0.018(6) -0.009(6) -0.028(7)
C5 0.088(12) 0.061(9) 0.071(10) -0.014(8) -0.024(9) -0.031(9)
C6 0.095(12) 0.096(11) 0.059(9) -0.005(8) -0.033(9) -0.053(9)
C10 0.067(9) 0.060(8) 0.062(9) -0.006(7) -0.018(7) -0.025(7)
C11 0.048(8) 0.038(6) 0.060(8) -0.012(6) -0.018(6) -0.021(6)
C12 0.033(7) 0.063(8) 0.069(9) -0.021(7) -0.018(7) -0.010(6)
C13 0.046(9) 0.078(10) 0.093(12) -0.030(9) -0.034(8) 0.007(7)
C14 0.053(9) 0.090(11) 0.084(11) -0.049(9) -0.021(8) 0.004(8)
C20 0.074(10) 0.074(9) 0.083(10) -0.022(8) -0.032(8) -0.026(8)
C21 0.036(7) 0.045(7) 0.043(7) -0.018(6) 0.006(5) -0.012(6)
C22 0.070(10) 0.068(9) 0.057(9) -0.001(7) -0.011(7) -0.046(8)
C23 0.064(10) 0.085(11) 0.080(10) -0.007(8) -0.013(8) -0.052(8)
C24 0.064(9) 0.106(11) 0.079(10) 0.001(9) -0.031(8) -0.052(9)
C31 0.038(7) 0.040(6) 0.046(7) -0.018(5) -0.012(6) -0.009(5)
C32 0.042(7) 0.055(8) 0.047(7) -0.011(6) -0.010(6) -0.017(6)
C33 0.059(9) 0.064(9) 0.048(8) -0.024(7) -0.016(7) -0.017(7)
C34 0.069(9) 0.053(8) 0.062(9) -0.002(6) -0.008(7) -0.031(7)
C41 0.060(8) 0.064(8) 0.040(7) -0.025(6) -0.001(6) -0.036(7)
C42 0.044(9) 0.061(9) 0.096(12) -0.030(8) 0.008(8) -0.029(7)
C43 0.049(9) 0.068(9) 0.083(11) -0.046(8) 0.018(8) -0.031(8)
C44 0.111(14) 0.103(13) 0.096(13) -0.011(11) -0.002(11) -0.072(11)
C51 0.038(7) 0.053(8) 0.055(8) -0.025(6) 0.001(6) -0.018(6)
C52 0.071(9) 0.057(8) 0.063(9) -0.006(7) -0.032(7) -0.026(7)
C53 0.071(10) 0.054(8) 0.074(10) -0.009(8) -0.012(8) -0.028(7)
C54 0.099(12) 0.055(8) 0.072(10) -0.030(7) -0.008(8) -0.032(8)
C61 0.046(7) 0.038(6) 0.037(6) -0.011(5) -0.004(5) -0.017(6)
C62 0.083(11) 0.065(9) 0.057(8) -0.020(7) -0.009(8) -0.046(8)
C63 0.083(11) 0.055(8) 0.066(9) -0.022(7) -0.014(8) -0.032(8)
C64 0.054(9) 0.072(9) 0.073(10) -0.021(7) -0.005(7) -0.017(7)
B1 0.024(7) 0.047(8) 0.029(7) 0.005(6) 0.001(5) 0.000(6)
B2 0.058(10) 0.047(8) 0.055(9) -0.015(7) -0.001(7) -0.025(7)

_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 C3 1.88(2) . ?
Re1 C1 1.894(13) . ?
Re1 C2 1.910(12) . ?
Re1 S3 2.509(3) . ?
Re1 S1 2.526(3) . ?
Re1 S2 2.527(3) . ?
Re2 C6 1.876(15) . ?
Re2 C5 1.89(2) . ?
Re2 C4 1.896(12) . ?
Re2 S6 2.505(3) . ?
Re2 S5 2.525(3) . ?
Re2 S4 2.537(3) . ?
S1 C11 1.711(12) . ?
S2 C21 1.726(11) . ?
S3 C31 1.713(11) . ?
S4 C41 1.727(13) . ?
S5 C51 1.717(12) . ?
S6 C61 1.722(11) . ?
O1 C1 1.155(13) . ?
O2 C2 1.129(12) . ?
O3 C3 1.154(15) . ?
O4 C4 1.148(12) . ?
O5 C5 1.161(15) . ?
O6 C6 1.156(14) . ?
N11 C11 1.341(13) . ?
N11 C12 1.364(13) . ?
N11 B1 1.599(14) . ?
N12 C11 1.333(13) . ?
N12 C13 1.38(2) . ?
N12 C14 1.472(14) . ?
N21 C21 1.329(13) . ?
N21 C22 1.369(13) . ?
N21 B1 1.62(2) . ?
N22 C23 1.359(15) . ?
N22 C21 1.367(13) . ?
N22 C24 1.458(14) . ?
N31 C31 1.384(13) . ?
N31 C32 1.404(12) . ?
N31 B1 1.45(2) . ?
N32 C31 1.352(12) . ?
N32 C33 1.372(13) . ?
N32 C34 1.459(13) . ?
N41 C41 1.342(14) . ?
N41 C42 1.394(14) . ?
N41 B2 1.56(2) . ?
N42 C41 1.360(14) . ?
N42 C43 1.37(2) . ?
N42 C44 1.44(2) . ?
N51 C51 1.349(13) . ?
N51 C52 1.374(14) . ?
N51 B2 1.561(15) . ?
N52 C53 1.349(15) . ?
N52 C51 1.360(13) . ?
N52 C54 1.440(13) . ?
N61 C61 1.332(13) . ?
N61 C62 1.376(13) . ?
N61 B2 1.57(2) . ?
N62 C63 1.358(14) . ?
N62 C61 1.358(12) . ?
N62 C64 1.445(14) . ?
C10 B1 1.62(2) . ?
C12 C13 1.33(2) . ?
C20 B2 1.58(2) . ?
C22 C23 1.32(2) . ?
C32 C33 1.323(15) . ?
C42 C43 1.32(2) . ?
C52 C53 1.34(2) . ?
C62 C63 1.35(2) . ?
O1S C1S 1.38(3) . ?
O1S C4S 1.54(3) . ?
C1S C2S 1.37(3) . ?
C2S C3S 1.41(3) . ?
C3S C4S 1.47(4) . ?
O2S C8S 1.47(2) . ?
O2S C5S 1.47(2) . ?
C5S C6S 1.54(2) . ?
C6S C7S 1.56(2) . ?
C7S C8S 1.52(2) . ?

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
C3 Re1 C1 91.9(6) . . ?
C3 Re1 C2 90.5(6) . . ?
C1 Re1 C2 89.3(5) . . ?
C3 Re1 S3 178.6(4) . . ?
C1 Re1 S3 86.8(4) . . ?
C2 Re1 S3 90.0(4) . . ?
C3 Re1 S1 87.5(5) . . ?
C1 Re1 S1 91.6(4) . . ?
C2 Re1 S1 177.8(4) . . ?
S3 Re1 S1 92.01(10) . . ?
C3 Re1 S2 91.5(4) . . ?
C1 Re1 S2 176.5(4) . . ?
C2 Re1 S2 90.2(4) . . ?
S3 Re1 S2 89.76(10) . . ?
S1 Re1 S2 88.97(10) . . ?
C6 Re2 C5 90.1(6) . . ?
C6 Re2 C4 90.1(5) . . ?
C5 Re2 C4 89.9(5) . . ?
C6 Re2 S6 177.5(4) . . ?
C5 Re2 S6 90.5(4) . . ?
C4 Re2 S6 87.4(4) . . ?
C6 Re2 S5 88.8(5) . . ?
C5 Re2 S5 177.8(4) . . ?
C4 Re2 S5 92.0(4) . . ?
S6 Re2 S5 90.78(11) . . ?
C6 Re2 S4 92.0(4) . . ?
C5 Re2 S4 89.4(4) . . ?
C4 Re2 S4 177.7(3) . . ?
S6 Re2 S4 90.41(9) . . ?
S5 Re2 S4 88.73(10) . . ?
C11 S1 Re1 106.9(4) . . ?
C21 S2 Re1 106.1(3) . . ?
C31 S3 Re1 106.6(4) . . ?
C41 S4 Re2 104.6(4) . . ?
C51 S5 Re2 106.0(4) . . ?
C61 S6 Re2 105.7(4) . . ?
C11 N11 C12 106.9(9) . . ?
C11 N11 B1 132.7(10) . . ?
C12 N11 B1 120.4(9) . . ?
C11 N12 C13 110.0(10) . . ?
C11 N12 C14 125.1(11) . . ?
C13 N12 C14 125.0(11) . . ?
C21 N21 C22 108.4(10) . . ?
C21 N21 B1 130.7(9) . . ?
C22 N21 B1 120.7(10) . . ?
C23 N22 C21 106.6(10) . . ?
C23 N22 C24 127.5(11) . . ?
C21 N22 C24 125.8(10) . . ?
C31 N31 C32 105.3(9) . . ?
C31 N31 B1 132.8(8) . . ?
C32 N31 B1 121.6(9) . . ?
C31 N32 C33 107.2(9) . . ?
C31 N32 C34 126.1(9) . . ?
C33 N32 C34 126.7(10) . . ?
C41 N41 C42 108.8(11) . . ?
C41 N41 B2 132.4(10) . . ?
C42 N41 B2 118.4(12) . . ?
C41 N42 C43 108.3(12) . . ?
C41 N42 C44 123.9(13) . . ?
C43 N42 C44 127.8(12) . . ?
C51 N51 C52 107.5(9) . . ?
C51 N51 B2 132.0(10) . . ?
C52 N51 B2 120.4(10) . . ?
C53 N52 C51 108.0(10) . . ?
C53 N52 C54 127.5(11) . . ?
C51 N52 C54 124.5(11) . . ?
C61 N61 C62 108.5(10) . . ?
C61 N61 B2 130.8(9) . . ?
C62 N61 B2 120.7(10) . . ?
C63 N62 C61 108.2(10) . . ?
C63 N62 C64 124.7(10) . . ?
C61 N62 C64 126.9(10) . . ?
O1 C1 Re1 179.9(9) . . ?
O2 C2 Re1 178.5(11) . . ?
O3 C3 Re1 176.4(15) . . ?
O4 C4 Re2 177.3(11) . . ?
O5 C5 Re2 176.8(13) . . ?
O6 C6 Re2 179.6(13) . . ?
N12 C11 N11 107.8(10) . . ?
N12 C11 S1 122.0(9) . . ?
N11 C11 S1 130.1(9) . . ?
C13 C12 N11 110.7(11) . . ?
C12 C13 N12 104.6(11) . . ?
N21 C21 N22 108.0(9) . . ?
N21 C21 S2 129.8(9) . . ?
N22 C21 S2 122.2(9) . . ?
C23 C22 N21 107.6(12) . . ?
C22 C23 N22 109.4(12) . . ?
N32 C31 N31 109.3(9) . . ?
N32 C31 S3 122.3(9) . . ?
N31 C31 S3 128.4(8) . . ?
C33 C32 N31 108.5(10) . . ?
C32 C33 N32 109.6(10) . . ?
N41 C41 N42 107.0(11) . . ?
N41 C41 S4 129.1(9) . . ?
N42 C41 S4 123.8(11) . . ?
C43 C42 N41 106.9(13) . . ?
C42 C43 N42 109.0(12) . . ?
N51 C51 N52 107.9(10) . . ?
N51 C51 S5 130.5(9) . . ?
N52 C51 S5 121.6(9) . . ?
C53 C52 N51 107.9(12) . . ?
C52 C53 N52 108.6(12) . . ?
N61 C61 N62 108.1(9) . . ?
N61 C61 S6 130.7(8) . . ?
N62 C61 S6 121.1(9) . . ?
C63 C62 N61 107.4(11) . . ?
C62 C63 N62 107.8(11) . . ?
N31 B1 N11 112.8(9) . . ?
N31 B1 N21 111.2(9) . . ?
N11 B1 N21 106.6(9) . . ?
N31 B1 C10 111.3(10) . . ?
N11 B1 C10 108.0(9) . . ?
N21 B1 C10 106.7(9) . . ?
N51 B2 N41 108.2(9) . . ?
N51 B2 N61 110.3(10) . . ?
N41 B2 N61 108.7(10) . . ?
N51 B2 C20 110.1(11) . . ?
N41 B2 C20 111.5(11) . . ?
N61 B2 C20 108.1(10) . . ?
C1S O1S C4S 108.8(24) . . ?
C2S C1S O1S 105.8(27) . . ?
C1S C2S C3S 106.9(28) . . ?
C2S C3S C4S 111.1(29) . . ?
C3S C4S O1S 92.1(25) . . ?
C8S O2S C5S 106.8(13) . . ?
O2S C5S C6S 106.9(12) . . ?
C5S C6S C7S 106.3(10) . . ?
C8S C7S C6S 103.4(11) . . ?
O2S C8S C7S 108.3(13) . . ?

_refine_diff_density_max         0.782
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.142

#_eof end of crystallographic information