# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_rty_revised

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H11 N2 O7 Re'
_chemical_formula_weight         409.37

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'
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           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   6.5523(4)
_cell_length_b                   13.3620(9)
_cell_length_c                   12.2912(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.595(2)
_cell_angle_gamma                90.00
_cell_volume                     1070.99(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1625
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      25.0

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768
_exptl_absorpt_coefficient_mu    11.370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.13
_exptl_absorpt_correction_T_max  0.36
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(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  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14551
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1888
_reflns_number_gt                1823
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'APEX2(Bruker,2007)and SAINT (Bruker,2007)'
_computing_data_reduction        'SAINT(Bruker,2007)and XPREP(Bruker,2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;    
ORTEP-3 for Windows (Farrugia, 1997), DIAMOND (Brandenburg,
1999) and Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  'PLATON (Spek, 2009)'

_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^)+(0.1272P)^2^+8.0201P] 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         1888
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1699
_refine_ls_wR_factor_gt          0.1682
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_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 0.14933(5) 0.80871(3) 0.34381(3) 0.0212(3) Uani 1 1 d . . .
N2 N 0.2151(12) 0.7235(7) 0.1959(7) 0.0258(18) Uani 1 1 d . . .
H2A H 0.2182 0.7658 0.1391 0.031 Uiso 1 1 calc R . .
H2B H 0.3391 0.6943 0.2078 0.031 Uiso 1 1 calc R . .
C4 C 0.1077(18) 0.5908(8) 0.3607(9) 0.025(2) Uani 1 1 d . . .
O4 O 0.2189(10) 0.6588(5) 0.4074(6) 0.0246(14) Uani 1 1 d . . .
O3 O 0.1226(12) 0.5011(7) 0.3868(7) 0.0404(19) Uani 1 1 d . . .
N1 N -0.1334(12) 0.7205(7) 0.3053(7) 0.0259(17) Uani 1 1 d . . .
H1A H -0.2017 0.7121 0.3647 0.031 Uiso 1 1 calc R . .
H1B H -0.2169 0.7494 0.2518 0.031 Uiso 1 1 calc R . .
C1 C 0.0596(16) 0.9293(8) 0.2725(8) 0.026(2) Uani 1 1 d . . .
C5 C -0.0495(17) 0.6238(9) 0.2684(9) 0.032(2) Uani 1 1 d . . .
H5 H -0.1577 0.5737 0.2530 0.039 Uiso 1 1 calc R . .
C6 C 0.0589(17) 0.6464(8) 0.1687(9) 0.033(2) Uani 1 1 d . . .
H6A H 0.1231 0.5862 0.1442 0.040 Uiso 1 1 calc R . .
H6B H -0.0392 0.6699 0.1100 0.040 Uiso 1 1 calc R . .
C3 C 0.4175(16) 0.8670(8) 0.3729(9) 0.029(2) Uani 1 1 d . . .
O5 O 0.5770(13) 0.9006(7) 0.3908(8) 0.048(2) Uani 1 1 d . . .
C2 C 0.0712(18) 0.8658(9) 0.4794(9) 0.033(2) Uani 1 1 d . . .
O2 O 0.0237(17) 0.8973(8) 0.5558(7) 0.053(2) Uani 1 1 d . . .
O1 O 0.0001(13) 1.0017(7) 0.2295(7) 0.043(2) Uani 1 1 d . . .
O6 O 0.3529(12) 0.3537(7) 0.5083(7) 0.0386(19) Uani 1 1 d . . .
H1O6 H 0.3124 0.4052 0.4719 0.058 Uiso 1 1 d R . .
H2O6 H 0.4779 0.3628 0.5319 0.058 Uiso 1 1 d R . .
O7 O 0.8733(15) 0.3305(7) 0.3651(7) 0.044(2) Uani 1 1 d . . .
H1O7 H 0.8550 0.3212 0.4318 0.066 Uiso 1 1 d R . .
H2O7 H 0.9163 0.3900 0.3587 0.066 Uiso 1 1 d 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 0.0212(4) 0.0226(4) 0.0197(4) 0.00032(12) 0.0019(2) 0.00178(11)
N2 0.022(4) 0.033(5) 0.024(4) -0.005(4) 0.012(3) -0.004(4)
C4 0.038(5) 0.010(5) 0.030(5) 0.000(4) 0.014(5) 0.003(4)
O4 0.030(4) 0.016(3) 0.027(4) -0.005(3) -0.002(3) 0.003(3)
O3 0.036(4) 0.048(5) 0.036(5) 0.001(4) -0.001(3) -0.006(4)
N1 0.015(4) 0.035(5) 0.027(5) 0.000(4) 0.002(3) 0.005(4)
C1 0.030(5) 0.026(5) 0.025(5) 0.007(4) 0.009(4) 0.004(4)
C5 0.032(5) 0.033(6) 0.032(6) -0.003(5) 0.001(5) -0.004(5)
C6 0.039(6) 0.029(6) 0.033(6) -0.012(5) 0.003(5) -0.008(5)
C3 0.029(5) 0.027(5) 0.031(6) -0.005(4) 0.000(4) 0.001(4)
O5 0.033(5) 0.055(5) 0.057(6) 0.000(5) 0.000(4) -0.012(4)
C2 0.044(6) 0.027(6) 0.027(6) 0.000(5) 0.002(5) 0.003(5)
O2 0.075(7) 0.059(6) 0.028(5) -0.006(4) 0.017(5) 0.010(5)
O1 0.047(5) 0.040(5) 0.045(5) 0.015(4) 0.013(4) 0.013(4)
O6 0.034(4) 0.041(5) 0.039(5) 0.005(4) -0.004(3) 0.000(3)
O7 0.058(6) 0.042(4) 0.030(5) -0.002(4) 0.000(4) -0.016(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 C1 1.899(10) . ?
Re1 C3 1.924(10) . ?
Re1 C2 1.946(11) . ?
Re1 O4 2.182(7) . ?
Re1 N1 2.208(9) . ?
Re1 N2 2.223(8) . ?
N2 C6 1.467(14) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
C4 O3 1.242(14) . ?
C4 O4 1.267(13) . ?
C4 C5 1.522(16) . ?
N1 C5 1.492(14) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
C1 O1 1.152(13) . ?
C5 C6 1.505(16) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C3 O5 1.139(13) . ?
C2 O2 1.102(14) . ?
O6 H1O6 0.8491 . ?
O6 H2O6 0.8505 . ?
O7 H1O7 0.8486 . ?
O7 H2O7 0.8505 . ?

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
C1 Re1 C3 88.7(5) . . ?
C1 Re1 C2 88.1(5) . . ?
C3 Re1 C2 89.7(5) . . ?
C1 Re1 O4 171.2(4) . . ?
C3 Re1 O4 98.6(4) . . ?
C2 Re1 O4 96.7(4) . . ?
C1 Re1 N1 98.0(4) . . ?
C3 Re1 N1 171.2(4) . . ?
C2 Re1 N1 96.2(4) . . ?
O4 Re1 N1 74.2(3) . . ?
C1 Re1 N2 97.7(4) . . ?
C3 Re1 N2 96.5(4) . . ?
C2 Re1 N2 171.6(4) . . ?
O4 Re1 N2 76.8(3) . . ?
N1 Re1 N2 77.1(3) . . ?
C6 N2 Re1 111.0(6) . . ?
C6 N2 H2A 109.4 . . ?
Re1 N2 H2A 109.4 . . ?
C6 N2 H2B 109.4 . . ?
Re1 N2 H2B 109.4 . . ?
H2A N2 H2B 108.0 . . ?
O3 C4 O4 123.2(10) . . ?
O3 C4 C5 120.2(10) . . ?
O4 C4 C5 116.6(9) . . ?
C4 O4 Re1 113.9(6) . . ?
C5 N1 Re1 101.6(6) . . ?
C5 N1 H1A 111.4 . . ?
Re1 N1 H1A 111.4 . . ?
C5 N1 H1B 111.4 . . ?
Re1 N1 H1B 111.4 . . ?
H1A N1 H1B 109.3 . . ?
O1 C1 Re1 178.2(9) . . ?
N1 C5 C6 106.9(9) . . ?
N1 C5 C4 105.5(9) . . ?
C6 C5 C4 109.0(9) . . ?
N1 C5 H5 111.7 . . ?
C6 C5 H5 111.7 . . ?
C4 C5 H5 111.7 . . ?
N2 C6 C5 109.2(9) . . ?
N2 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
O5 C3 Re1 179.2(11) . . ?
O2 C2 Re1 178.8(12) . . ?
H1O6 O6 H2O6 107.7 . . ?
H1O7 O7 H2O7 107.8 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         3.596
_refine_diff_density_min         -3.802
_refine_diff_density_rms         0.446
_database_code_depnum_ccdc_archive 'CCDC 831722'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_dipakiicbre_rerevised

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H46 N4 O16 Re2'
_chemical_formula_weight         1043.07

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'
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           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   7.023(4)
_cell_length_b                   13.883(7)
_cell_length_c                   18.903(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.116(12)
_cell_angle_gamma                90.00
_cell_volume                     1819.8(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1230
_cell_measurement_theta_min      1.5
_cell_measurement_theta_max      25.0

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    6.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_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_type  'Bruker SMART APEX II CCD area-detector'
_diffrn_measurement_method       '\w and \f'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16488
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3211
_reflns_number_gt                2686
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'APEX2(Bruker,2007)and SAINT (Bruker,2007)'
_computing_data_reduction        'SAINT(Bruker,2007)and XPREP(Bruker,2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;    
ORTEP-3 for Windows (Farrugia, 1997), DIAMOND (Brandenburg,
1999) and Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material  'PLATON (Spek, 2009)'

_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.
 In this structure DELU, SIMU, ISOR restraint are used.
;

_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^)+(0.0532P)^2^+0.3326P] 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     SHELXL
_refine_ls_extinction_coef       0.0035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3211
_refine_ls_number_parameters     221
_refine_ls_number_restraints     188
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.002
_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 0.63286(3) 0.698696(17) 1.044708(13) 0.03609(15) Uani 1 1 d U . .
C1 C 0.6500(10) 0.7169(5) 1.1448(4) 0.0490(16) Uani 1 1 d U . .
O1 O 0.6637(9) 0.7266(5) 1.2064(3) 0.0791(17) Uani 1 1 d U . .
C2 C 0.5260(11) 0.8236(5) 1.0308(4) 0.0508(17) Uani 1 1 d U . .
O2 O 0.4585(9) 0.8991(4) 1.0221(3) 0.0782(17) Uani 1 1 d U . .
C3 C 0.8845(10) 0.7557(5) 1.0511(4) 0.0487(16) Uani 1 1 d U . .
C4 C 0.4259(9) 0.6378(5) 0.9015(4) 0.0421(14) Uani 1 1 d U . .
O4 O 0.5960(6) 0.6594(4) 0.9334(2) 0.0443(10) Uani 1 1 d U . .
O3 O 0.3895(6) 0.6138(4) 0.8388(2) 0.0533(12) Uani 1 1 d U . .
O5 O 1.0317(8) 0.7925(4) 1.0532(4) 0.0675(16) Uani 1 1 d U . .
C5 C 0.2651(8) 0.6477(4) 0.9469(3) 0.0350(13) Uani 1 1 d U . .
H5 H 0.2259 0.7155 0.9445 0.042 Uiso 1 1 calc R . .
C6 C 0.8882(9) 0.5189(4) 1.0820(3) 0.0366(13) Uani 1 1 d U . .
O6 O 0.7216(6) 0.5507(3) 1.0524(2) 0.0397(9) Uani 1 1 d U . .
O7 O 1.0258(6) 0.5700(3) 1.1088(3) 0.0515(12) Uani 1 1 d U . .
N1 N 0.3493(7) 0.6278(4) 1.0230(3) 0.0340(11) Uani 1 1 d U . .
H1A H 0.3625 0.5639 1.0302 0.041 Uiso 1 1 calc R . .
H1B H 0.2715 0.6510 1.0525 0.041 Uiso 1 1 calc R . .
C7 C 0.0853(9) 0.5889(4) 0.9184(3) 0.0404(14) Uani 1 1 d U . .
H7A H -0.0136 0.6037 0.9472 0.048 Uiso 1 1 calc R . .
H7B H 0.0380 0.6097 0.8698 0.048 Uiso 1 1 calc R . .
N2 N 0.2298(10) 0.6055(6) 0.3162(4) 0.0777(19) Uani 1 1 d U . .
H2 H 0.2681 0.5707 0.2802 0.093 Uiso 1 1 calc R . .
C8 C 0.334(2) 0.5698(11) 0.3853(8) 0.146(4) Uani 1 1 d U . .
H8A H 0.3256 0.6189 0.4212 0.175 Uiso 1 1 calc R . .
H8B H 0.2662 0.5136 0.3987 0.175 Uiso 1 1 calc R . .
C9 C 0.531(2) 0.5447(11) 0.3890(7) 0.144(5) Uani 1 1 d U . .
H9A H 0.5444 0.4983 0.3524 0.215 Uiso 1 1 calc R . .
H9B H 0.5783 0.5176 0.4352 0.215 Uiso 1 1 calc R . .
H9C H 0.6047 0.6012 0.3819 0.215 Uiso 1 1 calc R . .
C11 C 0.2057(16) 0.7510(9) 0.2399(7) 0.103(3) Uani 1 1 d U . .
H11A H 0.2688 0.7236 0.2031 0.155 Uiso 1 1 calc R . .
H11B H 0.2249 0.8194 0.2413 0.155 Uiso 1 1 calc R . .
H11C H 0.0701 0.7372 0.2297 0.155 Uiso 1 1 calc R . .
C10 C 0.285(2) 0.7101(9) 0.3079(7) 0.113(3) Uani 1 1 d U . .
H10A H 0.2420 0.7477 0.3456 0.136 Uiso 1 1 calc R . .
H10B H 0.4247 0.7148 0.3141 0.136 Uiso 1 1 calc R . .
C12 C 0.0259(18) 0.5898(10) 0.3152(8) 0.139(4) Uani 1 1 d U . .
H12A H -0.0447 0.6346 0.2813 0.166 Uiso 1 1 calc R . .
H12B H -0.0044 0.6052 0.3622 0.166 Uiso 1 1 calc R . .
C13 C -0.0456(17) 0.4906(9) 0.2959(6) 0.113(3) Uani 1 1 d U . .
H13A H -0.1831 0.4920 0.2819 0.169 Uiso 1 1 calc R . .
H13B H -0.0131 0.4489 0.3365 0.169 Uiso 1 1 calc R . .
H13C H 0.0135 0.4670 0.2568 0.169 Uiso 1 1 calc R . .
O1W O 0.3439(8) 0.5116(4) 0.2027(3) 0.0792(18) Uani 1 1 d . . .
H1W H 0.4119 0.4725 0.1872 0.119 Uiso 1 1 d R . .
H2W H 0.2490 0.5235 0.1786 0.119 Uiso 1 1 d 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 0.03375(19) 0.0308(2) 0.0456(2) -0.00074(10) 0.01184(12) 0.00084(10)
C1 0.041(4) 0.051(4) 0.056(4) -0.008(3) 0.011(3) 0.004(3)
O1 0.073(4) 0.116(5) 0.050(3) -0.019(3) 0.014(3) -0.002(4)
C2 0.049(4) 0.040(3) 0.065(5) 0.004(3) 0.015(3) 0.000(3)
O2 0.089(4) 0.037(3) 0.109(5) 0.007(3) 0.019(3) 0.020(3)
C3 0.039(3) 0.043(4) 0.064(4) 0.000(3) 0.010(3) -0.005(3)
C4 0.043(3) 0.043(4) 0.042(3) 0.008(3) 0.011(3) 0.007(3)
O4 0.039(2) 0.055(3) 0.042(2) 0.000(2) 0.0159(19) -0.002(2)
O3 0.051(3) 0.072(3) 0.038(2) 0.000(2) 0.012(2) 0.006(2)
O5 0.043(3) 0.061(4) 0.099(5) -0.004(3) 0.015(3) -0.016(2)
C5 0.033(3) 0.033(3) 0.040(3) 0.007(3) 0.008(2) 0.009(3)
C6 0.036(3) 0.035(3) 0.042(3) 0.003(3) 0.016(3) 0.004(3)
O6 0.036(2) 0.030(2) 0.053(3) -0.0002(19) 0.0061(18) 0.0040(18)
O7 0.039(2) 0.046(3) 0.067(3) -0.003(2) 0.000(2) -0.005(2)
N1 0.033(2) 0.033(3) 0.038(3) 0.002(2) 0.012(2) 0.002(2)
C7 0.035(3) 0.043(4) 0.043(3) 0.002(3) 0.004(3) 0.008(3)
N2 0.070(4) 0.098(5) 0.067(4) -0.027(4) 0.020(3) -0.004(4)
C8 0.145(4) 0.146(4) 0.145(4) -0.0002(10) 0.0226(12) 0.0007(10)
C9 0.123(7) 0.168(9) 0.132(8) 0.008(7) -0.007(6) 0.011(7)
C11 0.099(6) 0.083(6) 0.131(7) -0.012(5) 0.026(6) 0.003(5)
C10 0.117(7) 0.109(6) 0.116(6) -0.045(5) 0.024(6) -0.008(5)
C12 0.104(5) 0.160(8) 0.159(8) -0.042(7) 0.041(6) -0.023(6)
C13 0.101(6) 0.133(7) 0.107(7) 0.003(6) 0.028(5) -0.033(6)
O1W 0.073(4) 0.105(5) 0.055(3) -0.030(3) -0.001(3) 0.032(3)

_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 C2 1.892(7) . ?
Re1 C1 1.893(8) . ?
Re1 C3 1.922(7) . ?
Re1 O6 2.145(4) . ?
Re1 O4 2.150(4) . ?
Re1 N1 2.201(5) . ?
C1 O1 1.161(9) . ?
C2 O2 1.151(8) . ?
C3 O5 1.149(8) . ?
C4 O3 1.219(8) . ?
C4 O4 1.286(8) . ?
C4 C5 1.529(8) . ?
C5 N1 1.493(7) . ?
C5 C7 1.527(8) . ?
C5 H5 0.9800 . ?
C6 O7 1.240(7) . ?
C6 O6 1.292(7) . ?
C6 C7 1.508(8) 3_667 ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
C7 C6 1.508(8) 3_667 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
N2 C12 1.446(13) . ?
N2 C8 1.477(15) . ?
N2 C10 1.518(12) . ?
N2 H2 0.9100 . ?
C8 C9 1.419(16) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 C10 1.436(15) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 C13 1.491(15) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
O1W H1W 0.8085 . ?
O1W H2W 0.7634 . ?

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
C2 Re1 C1 88.7(3) . . ?
C2 Re1 C3 88.4(3) . . ?
C1 Re1 C3 88.3(3) . . ?
C2 Re1 O6 172.8(3) . . ?
C1 Re1 O6 95.1(2) . . ?
C3 Re1 O6 97.8(2) . . ?
C2 Re1 O4 96.5(3) . . ?
C1 Re1 O4 172.2(2) . . ?
C3 Re1 O4 97.6(2) . . ?
O6 Re1 O4 79.18(17) . . ?
C2 Re1 N1 93.3(3) . . ?
C1 Re1 N1 99.1(3) . . ?
C3 Re1 N1 172.4(2) . . ?
O6 Re1 N1 80.14(17) . . ?
O4 Re1 N1 74.87(17) . . ?
O1 C1 Re1 178.5(7) . . ?
O2 C2 Re1 179.1(7) . . ?
O5 C3 Re1 177.4(7) . . ?
O3 C4 O4 123.8(6) . . ?
O3 C4 C5 120.7(6) . . ?
O4 C4 C5 115.5(5) . . ?
C4 O4 Re1 118.5(4) . . ?
N1 C5 C7 114.8(5) . . ?
N1 C5 C4 108.0(5) . . ?
C7 C5 C4 113.4(5) . . ?
N1 C5 H5 106.7 . . ?
C7 C5 H5 106.7 . . ?
C4 C5 H5 106.7 . . ?
O7 C6 O6 125.1(6) . . ?
O7 C6 C7 118.7(5) . 3_667 ?
O6 C6 C7 116.1(5) . 3_667 ?
C6 O6 Re1 126.2(4) . . ?
C5 N1 Re1 107.8(3) . . ?
C5 N1 H1A 110.1 . . ?
Re1 N1 H1A 110.1 . . ?
C5 N1 H1B 110.1 . . ?
Re1 N1 H1B 110.1 . . ?
H1A N1 H1B 108.5 . . ?
C6 C7 C5 115.9(5) 3_667 . ?
C6 C7 H7A 108.3 3_667 . ?
C5 C7 H7A 108.3 . . ?
C6 C7 H7B 108.3 3_667 . ?
C5 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C12 N2 C8 108.3(10) . . ?
C12 N2 C10 114.4(9) . . ?
C8 N2 C10 108.2(9) . . ?
C12 N2 H2 108.6 . . ?
C8 N2 H2 108.6 . . ?
C10 N2 H2 108.6 . . ?
C9 C8 N2 118.0(12) . . ?
C9 C8 H8A 107.8 . . ?
N2 C8 H8A 107.8 . . ?
C9 C8 H8B 107.8 . . ?
N2 C8 H8B 107.8 . . ?
H8A C8 H8B 107.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C11 C10 N2 113.6(10) . . ?
C11 C10 H10A 108.8 . . ?
N2 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
N2 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N2 C12 C13 115.9(10) . . ?
N2 C12 H12A 108.3 . . ?
C13 C12 H12A 108.3 . . ?
N2 C12 H12B 108.3 . . ?
C13 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H1W O1W H2W 116.0 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.194
_database_code_depnum_ccdc_archive 'CCDC 911865'