# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 1999
# CCDC Number: 186/1578

data_CRYSTALS_cif
_audit_creation_date        99-02-01
_audit_creation_method      CRYSTALS
#  THIS IS THE DEFAULT SETTING FOR THE TITLE, PROVIDED WHEN NO
#****************************************************************************
# The contents of this file between this point and the next #***** line
# are held in the file CRYSTALS\SCRIPT\CIF.REF.
# This is a character file which you may edit to reflect local
# conditions
#
# 1. SUBMISSION DETAILS
_publ_contact_author
;
                             ? # Name and address of author for correspondence
;
_publ_contact_author_phone                      ' 33 1 44 27 36 27 '
_publ_contact_author_fax                        ' 33 1 44 27 55 36 '
_publ_contact_author_email                      ' bregeaul@ccr.jussieu.fr '
_publ_requested_journal                         'chemical communications'
_publ_requested_coeditor_name                   ' ? '
_publ_contact_letter
;
     Please consider this CIF submission for publication as a Short Format
     Paper in Acta Crystallographica C.  The figures have been sent by
     mail, and structure factor listings can be made available if requested.
;
#=============================================================================
# 2. PROCESSING SUMMARY (IUCr Office Use Only)
_journal_date_recd_electronic     ?
_journal_date_to_coeditor         ?
_journal_date_from_coeditor       ?
_journal_date_accepted            ?
_journal_date_printers_first      ?
_journal_date_printers_final      ?
_journal_date_proofs_out          ?
_journal_date_proofs_in           ?
_journal_coeditor_name            ?
_journal_coeditor_code            ?
_journal_coeditor_notes
;
                                  ?
;
_journal_techeditor_code          ?
_journal_techeditor_notes
;
                                  ?
;
_journal_coden_ASTM               ?
_journal_name_full                ?
_journal_year                     ?
_journal_volume                   ?
_journal_issue                    ?
_journal_page_first               ?
_journal_page_last                ?
_journal_suppl_publ_number        ?
_journal_suppl_publ_pages         ?
#=============================================================================
# 3. TITLE AND AUTHOR LIST
_publ_section_title
;
 ?                                                # Title of paper
;
# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.
loop_
        _publ_author_name
        _publ_author_address
'Other, Anthony N.'                               #<--'Last name, first name'
;
 ?                                                # Address
;
'Else, S. O.'
;
 ?                                                # Address
;
#==============================================================================
# 4. TEXT
_publ_section_abstract
;
?                                                 #Text of the abstract
;
_publ_section_comment
;
?                                                 #Text of the paper
;
_publ_section_exptl_prep
;
 ?
;
_publ_section_exptl_refinement
;
 ?
;
_publ_section_references
;
                            # Add your own references - in alphabetic order
 
Altomare, A., Cascarano, G., Giacovazzo G., Guagliardi A., Burla M.C.,
Polidori, G.  & Camalli, M. (1994) SIR92 - a program for automatic solution of
crystal structures by direct methods. J. Appl. Cryst. (27), 435
 
Carruthers, J.R. and Watkin, D.J. (1979), (Chebychev Weighting)
Acta Cryst, A35, 698-699
 
Sheldrick, G.M. (1986).  SHELXS86. Program for the solution of
crystal structures.  Univ. of Gottingen, Federal Republic of Germany.
 
Walker, N., and Stuart, D. DIFABS. Acta Cryst, A39, 158-166
 
Watkin, D.J., Prout, C.K. Carruthers, R.J. & Betteridge, P. (1996) CRYSTALS
Issue 10. Chemical Crystallography Laboratory, OXFORD, UK.
 
Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical
Crystallography Laboratory, OXFORD, UK.
 
Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. (1994), RC93, Chemical
Crystallography Laboratory, Oxford, UK.
;
_publ_section_figure_captions
;
?                                                        #Captions to figures
;
_publ_section_acknowledgements
;
 ?
;
#==========================================================================
# Now, all the strucure specific goodies
#==========================================================================
_computing_data_collection 'CAD-4 software (Enraf-Nonius, 1989)'
_computing_cell_refinement 'CAD-4 software (Enraf-Nonius, 1989)'
_computing_data_reduction
;
RC93 (Watkin, D.J., Prout, C.K., Lilley, P.M.deQ. 1994)
;
_computing_structure_refinement
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_publication_material
;
CRYSTALS Issue 10 (Watkin, Prout, Carruthers & Betteridge, 1996)
;
_computing_molecular_graphics
;
 CAMERON (Watkin, Prout & Pearce,  1996)
;
# _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)'
_computing_structure_solution 'SIR92 (Giacovazzo et al, 1992)'
 
#==========================================================================
# NOW THE GOODIES TO BE ENTERED BY HAND
#==========================================================================
 
_chemical_melting_point                    ?
_diffrn_radiation_monochromator      graphite
_diffrn_measurement_device     '  Enraf-nonius CAD4 '
_refine_ls_matrix_type                   full
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_atom_sites_solution_primary   Direct_Methods
_atom_sites_solution_hydrogens       Geometric
_refine_ls_hydrogen_treatment
;
 H atoms placed geometrically after each cycle
;
#****************************************************************************
_chemical_name_systematic
;
 # IUPAC name, in full
 ?
;
_cell_length_a 28.339(7)
_cell_angle_alpha 90
_cell_length_b 7.070(3)
_cell_angle_beta  111.75(2)
_cell_length_c 15.124(3)
_cell_angle_gamma 90
_cell_volume  2814(2)
_symmetry_cell_setting ' '
_symmetry_space_group_name_H-M 'C 1 2/c 1 '
loop_
 _symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'
 'x+1/2,y+1/2,z'
 '-x+1/2,-y+1/2,-z'
 '-x,y,-z+1/2'
 'x,-y,z+1/2'
 '-x+1/2,y+1/2,-z+1/2'
 'x+1/2,-y+1/2,z+1/2'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
 'Re  '   -1.5980    7.2320   28.7621    1.6719
   15.7189    9.0923   14.5564    0.3505    5.4417   52.0861   10.4720
'International_Tables_Vol_IV_Table_2.2B'
 'O   '    0.0080    0.0060    3.0485   13.2771
    2.2868    5.7011    1.5463    0.3239    0.8670   32.9089    0.2508
'International_Tables_Vol_IV_Table_2.2B'
 'N   '    0.0040    0.0030   12.2126    0.0057
    3.1322    9.8933    2.0125   28.9975    1.1663    0.5826  -11.5290
'International_Tables_Vol_IV_Table_2.2B'
 'C   '    0.0020    0.0020    2.3100   20.8439
    1.0200   10.2075    1.5886    0.5687    0.8650   51.6512    0.2156
'International_Tables_Vol_IV_Table_2.2B'
 'H   '    0.0000    0.0000    0.4930   10.5109
    0.3229   26.1257    0.1402    3.1424    0.0408   57.7997    0.0030
'International_Tables_Vol_IV_Table_2.2B'
_chemical_formula_sum
' C13 H11 Re1 O5 N2 '
_chemical_formula_moiety
' C13 H11 Re1 O5 N2 '
_chemical_compound_source
;
?
;
_chemical_formula_weight   461.44
_cell_measurement_reflns_used     25
_cell_measurement_theta_min       14
_cell_measurement_theta_max       14.5
_cell_measurement_temperature     293
_cell_formula_units_Z    8
_exptl_crystal_description ' parallelepiped '
_exptl_crystal_colour ' green '
_exptl_crystal_size_min 0.03
_exptl_crystal_size_mid 0.04
_exptl_crystal_size_max 0.04
_exptl_crystal_density_diffrn 2.18
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 1731.22
_exptl_absorpt_coefficient_mu 8.77
_exptl_absorpt_correction_type 'Psiscan '
_exptl_absorpt_correction_T_min 0.82
_exptl_absorpt_correction_T_max 1.00
_diffrn_standards_interval_time ' one hour '
_diffrn_standards_number 2
_diffrn_standards_decay_% 0.00
_diffrn_ambient_temperature  293        
_diffrn_reflns_number 2835
_reflns_number_total 2607
_diffrn_reflns_av_R_equivalents 0.06
_reflns_number_observed 2072
_diffrn_reflns_theta_min 1
_diffrn_reflns_theta_max 25
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 0
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 0
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 0
_reflns_limit_h_min -33
_reflns_limit_h_max 31
_reflns_limit_k_min 0
_reflns_limit_k_max 8
_reflns_limit_l_min 0
_reflns_limit_l_max 17
_reflns_observed_criterion  >3.00\s(I)
_refine_diff_density_min -1.07
_refine_diff_density_max 1.03
_refine_ls_number_reflns 2072
_refine_ls_number_parameters 192
_refine_ls_R_factor_obs 0.0320
_refine_ls_wR_factor_obs 0.0392
_refine_ls_goodness_of_fit_obs 1.0467
_refine_ls_shift/esd_max 0.032062
_refine_ls_structure_factor_coef F
_diffrn_radiation_type       'Mo K\a'
_diffrn_radiation_wavelength      0.71073
_diffrn_measurement_method 2\q/\w
 
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_thermal_displace_type
 RE1 0.093833(8) 0.12116(3) 0.48990(1) 0.0340 1.0000 Uani
 O1 0.1268(2) 0.3817(5) 0.4808(3) 0.0406 1.0000 Uani
 O2 0.1586(3) 0.6515(8) 0.5518(6) 0.0686 1.0000 Uani
 O3 0.1072(2) 0.0529(7) 0.3728(3) 0.0473 1.0000 Uani
 O4 0.1662(2) -0.014(1) 0.3141(4) 0.0655 1.0000 Uani
 O5 0.0686(2) -0.0618(7) 0.5251(4) 0.0596 1.0000 Uani
 N1 0.0901(2) 0.2834(7) 0.6032(3) 0.0364 1.0000 Uani
 N2 0.1740(2) 0.0642(6) 0.5479(3) 0.0336 1.0000 Uani
 C1 0.0691(3) 0.226(1) 0.6655(5) 0.0546 1.0000 Uani
 C2 0.0678(4) 0.340(1) 0.7383(6) 0.0605 1.0000 Uani
 C3 0.0875(3) 0.519(1) 0.7474(5) 0.0597 1.0000 Uani
 C4 0.1098(3) 0.581(1) 0.6856(5) 0.0533 1.0000 Uani
 C5 0.1098(2) 0.4603(9) 0.6144(5) 0.0404 1.0000 Uani
 C6 0.1342(2) 0.5091(9) 0.5449(5) 0.0439 1.0000 Uani
 C7 0.1933(2) 0.0226(8) 0.4815(4) 0.0359 1.0000 Uani
 C8 0.2442(3) -0.012(1) 0.5026(6) 0.0491 1.0000 Uani
 C9 0.2754(3) -0.006(1) 0.5970(6) 0.0576 1.0000 Uani
 C10 0.2565(3) 0.034(1) 0.6661(5) 0.0575 1.0000 Uani
 C11 0.2053(2) 0.069(1) 0.6392(4) 0.0436 1.0000 Uani
 C12 0.1548(2) 0.0165(9) 0.3815(5) 0.0447 1.0000 Uani
 C13 0.0258(3) 0.255(1) 0.3995(5) 0.0567 1.0000 Uani
 H1 0.0521 0.0937 0.6561 0.082(8) 1.0000 Uiso
 H2 0.0530 0.2941 0.7855 0.082(8) 1.0000 Uiso
 H3 0.0867 0.6026 0.7998 0.082(8) 1.0000 Uiso
 H4 0.1243 0.7078 0.6915 0.082(8) 1.0000 Uiso
 H8 0.2520 -0.0440 0.4498 0.082(8) 1.0000 Uiso
 H9 0.3111 -0.0313 0.6116 0.082(8) 1.0000 Uiso
 H10 0.2815 0.0462 0.7387 0.082(8) 1.0000 Uiso
 H11 0.1916 0.0999 0.6890 0.082(8) 1.0000 Uiso
 H130 0.0302 0.3891 0.3790 0.082(8) 1.0000 Uiso
 H131 0.0023 0.2599 0.4345 0.082(8) 1.0000 Uiso
 H132 0.0112 0.1761 0.3413 0.082(8) 1.0000 Uiso
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 0.0342(2) 0.0347(2) 0.0339(2) -0.00078(8) 0.0126(1) -0.00546(9)
 O1 0.050(3) 0.034(2) 0.046(2) 0.007(2) 0.023(2) -0.002(2)
 O2 0.083(4) 0.045(3) 0.142(6) -0.027(3) 0.067(4) -0.022(3)
 O3 0.053(3) 0.059(3) 0.035(2) -0.012(2) 0.013(2) -0.004(2)
 O4 0.069(4) 0.117(5) 0.049(3) -0.030(3) 0.030(3) -0.010(4)
 O5 0.078(4) 0.045(2) 0.077(4) -0.001(2) 0.037(3) -0.019(3)
 N1 0.031(2) 0.053(3) 0.027(2) 0.003(2) 0.006(2) 0.003(2)
 N2 0.042(3) 0.026(2) 0.039(3) 0.001(2) 0.017(2) -0.008(2)
 C1 0.064(5) 0.068(5) 0.051(4) 0.015(3) 0.033(4) 0.017(4)
 C2 0.073(6) 0.108(7) 0.043(4) 0.018(4) 0.029(4) 0.041(5)
 C3 0.069(5) 0.094(7) 0.039(4) -0.016(4) 0.010(4) 0.029(5)
 C4 0.056(4) 0.063(4) 0.052(4) -0.020(3) 0.008(3) 0.019(4)
 C5 0.033(3) 0.041(3) 0.049(3) -0.002(3) 0.008(3) 0.012(3)
 C6 0.044(4) 0.032(3) 0.065(4) -0.001(3) 0.023(3) 0.003(3)
 C7 0.043(3) 0.028(3) 0.043(3) -0.001(2) 0.019(3) -0.004(2)
 C8 0.048(4) 0.044(3) 0.066(4) -0.001(3) 0.029(3) -0.003(3)
 C9 0.044(4) 0.065(4) 0.067(5) 0.006(4) 0.016(3) 0.011(3)
 C10 0.049(4) 0.065(5) 0.055(4) 0.009(3) 0.011(3) 0.004(3)
 C11 0.044(3) 0.054(3) 0.034(3) 0.006(3) 0.009(3) -0.003(3)
 C12 0.046(4) 0.053(4) 0.041(3) -0.013(3) 0.015(3) -0.015(3)
 C13 0.042(4) 0.080(5) 0.053(4) 0.013(4) 0.010(3) 0.013(3)
_refine_ls_extinction_coef 43.
_refine_ls_extinction_method
    'Larson 1970 Crystallographic Computing eq 22'
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_site_symmetry_1
 _geom_bond_atom_site_label_2
 _geom_bond_site_symmetry_2
 _geom_bond_distance
 _geom_bond_publ_flag
RE1 . O1 . 2.094(4)    yes
RE1 . O3 . 2.003(4)    yes
RE1 . O5 . 1.658(5)    yes
RE1 . N1 . 2.097(5)    yes
RE1 . N2 . 2.149(5)    yes
RE1 . C13 . 2.128(7)    yes
O1 . C6 . 1.283(8)    yes
O2 . C6 . 1.204(8)    yes
O3 . C12 . 1.329(8)    yes
O4 . C12 . 1.198(8)    yes
N1 . C1 . 1.349(8)    yes
N1 . C5 . 1.355(8)    yes
N2 . C7 . 1.343(8)    yes
N2 . C11 . 1.336(8)    yes
C1 . C2 . 1.38(1)    yes
C1 . H1 . 1.038(8)    no
C2 . C3 . 1.37(1)    yes
C2 . H2 . 1.007(8)    no
C3 . C4 . 1.38(1)    yes
C3 . H3 . 0.994(7)    no
C4 . C5 . 1.373(9)    yes
C4 . H4 . 0.980(9)    no
C5 . C6 . 1.496(9)    yes
C7 . C8 . 1.378(9)    yes
C7 . C12 . 1.502(9)    yes
C8 . C9 . 1.37(1)    yes
C8 . H8 . 0.930(7)    no
C9 . C10 . 1.37(1)    yes
C9 . H9 . 0.969(7)    no
C10 . C11 . 1.38(1)    yes
C10 . H10 . 1.067(7)    no
C11 . H11 . 0.992(6)    no
C13 . H130 . 1.017(8)    no
C13 . H131 . 0.994(8)    no
C13 . H132 . 0.994(8)    no
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_site_symmetry_1
 _geom_angle_atom_site_label_2
 _geom_angle_site_symmetry_2
 _geom_angle_atom_site_label_3
 _geom_angle_site_symmetry_3
 _geom_angle
 _geom_angle_publ_flag
O1 . RE1 . O3 . 85.3(2)    no
O1 . RE1 . O5 . 164.6(2)    no
O3 . RE1 . O5 . 109.9(2)    no
O1 . RE1 . N1 . 74.4(2)    no
O3 . RE1 . N1 . 159.7(2)    no
O5 . RE1 . N1 . 90.4(2)    no
O1 . RE1 . N2 . 76.2(2)    no
O3 . RE1 . N2 . 78.3(2)    no
O5 . RE1 . N2 . 103.8(2)    no
N1 . RE1 . N2 . 97.8(2)    no
O1 . RE1 . C13 . 83.5(3)    no
O3 . RE1 . C13 . 87.9(2)    no
O5 . RE1 . C13 . 99.1(3)    no
N1 . RE1 . C13 . 88.5(3)    no
N2 . RE1 . C13 . 156.1(3)    no
RE1 . O1 . C6 . 121.3(4)    no
RE1 . O3 . C12 . 118.5(4)    no
RE1 . N1 . C1 . 125.1(5)    no
RE1 . N1 . C5 . 117.6(4)    no
C1 . N1 . C5 . 117.3(6)    no
RE1 . N2 . C7 . 113.4(4)    no
RE1 . N2 . C11 . 127.8(4)    no
C7 . N2 . C11 . 118.8(6)    no
N1 . C1 . C2 . 122.1(8)    no
N1 . C1 . H1 . 118.5(7)    no
C2 . C1 . H1 . 119.3(7)    no
C1 . C2 . C3 . 119.5(8)    no
C1 . C2 . H2 . 121.2(10)    no
C3 . C2 . H2 . 119.3(9)    no
C2 . C3 . C4 . 119.6(7)    no
C2 . C3 . H3 . 120.1(9)    no
C4 . C3 . H3 . 120.2(10)    no
C3 . C4 . C5 . 118.1(8)    no
C3 . C4 . H4 . 120.8(8)    no
C5 . C4 . H4 . 121.1(8)    no
N1 . C5 . C4 . 123.3(7)    no
N1 . C5 . C6 . 113.6(5)    no
C4 . C5 . C6 . 123.0(7)    no
O1 . C6 . O2 . 125.5(7)    no
O1 . C6 . C5 . 112.4(5)    no
O2 . C6 . C5 . 122.0(6)    no
N2 . C7 . C8 . 123.1(6)    no
N2 . C7 . C12 . 114.4(5)    no
C8 . C7 . C12 . 122.5(6)    no
C7 . C8 . C9 . 116.7(7)    no
C7 . C8 . H8 . 113.8(7)    no
C9 . C8 . H8 . 129.4(8)    no
C8 . C9 . C10 . 121.2(7)    no
C8 . C9 . H9 . 116.5(8)    no
C10 . C9 . H9 . 122.3(8)    no
C9 . C10 . C11 . 118.6(7)    no
C9 . C10 . H10 . 120.4(7)    no
C11 . C10 . H10 . 120.9(7)    no
N2 . C11 . C10 . 121.5(6)    no
N2 . C11 . H11 . 119.6(6)    no
C10 . C11 . H11 . 118.9(6)    no
O3 . C12 . O4 . 122.3(6)    no
O3 . C12 . C7 . 115.2(5)    no
O4 . C12 . C7 . 122.4(6)    no
RE1 . C13 . H130 . 115.3(6)    no
RE1 . C13 . H131 . 107.3(5)    no
H130 . C13 . H131 . 108.2(8)    no
RE1 . C13 . H132 . 107.4(6)    no
H130 . C13 . H132 . 108.2(7)    no
H131 . C13 . H132 . 110.5(8)    no