# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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_ca04

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H8 N2 O8 Re2 S4'
_chemical_formula_sum            'C20 H8 N2 O8 Re2 S4'
_chemical_formula_weight         904.98

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   21.293(3)
_cell_length_b                   12.0998(18)
_cell_length_c                   9.2966(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.951(5)
_cell_angle_gamma                90.00
_cell_volume                     2278.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1679
_exptl_absorpt_coefficient_mu    11.035
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.4190
_exptl_absorpt_correction_T_max  0.7066
_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'
_diffrn_measurement_method       'phi-omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12800
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         28.28
_reflns_number_total             2753
_reflns_number_gt                2698
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep-3
_computing_publication_material  'Wingx publication routines (Farrugia, 1999)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0204P)²+2.5441P] where P=(Fo²+2Fc²)/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         2753
_refine_ls_number_parameters     179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0167
_refine_ls_wR_factor_ref         0.0451
_refine_ls_wR_factor_gt          0.0448
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_restrained_S_all      1.221
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

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 0.906120(5) 0.370220(8) 0.690702(11) 0.01173(5) Uani 1 1 d . . .
S1 S 0.99786(3) 0.20789(5) 1.00759(7) 0.01529(13) Uani 1 1 d . . .
S2 S 1.00205(4) 0.36759(5) 0.92629(8) 0.01302(14) Uani 1 1 d . . .
O1 O 0.80010(12) 0.37016(17) 0.8523(3) 0.0270(5) Uani 1 1 d . . .
O2 O 0.90586(11) 0.62465(18) 0.6859(2) 0.0267(6) Uani 1 1 d . . .
O3 O 0.79989(12) 0.37217(16) 0.3801(3) 0.0265(5) Uani 1 1 d . . .
N1 N 0.91218(10) 0.1904(2) 0.7213(3) 0.0131(4) Uani 1 1 d . . .
O4 O 0.94580(9) 0.03264(15) 0.8485(2) 0.0161(4) Uani 1 1 d . . .
C1 C 0.83991(15) 0.3716(2) 0.7929(4) 0.0182(6) Uani 1 1 d . . .
C2 C 0.90621(12) 0.5298(3) 0.6860(3) 0.0172(6) Uani 1 1 d . . .
C3 C 0.83892(16) 0.3705(2) 0.4962(4) 0.0170(6) Uani 1 1 d . . .
C4 C 0.94912(14) 0.1440(2) 0.8461(3) 0.0140(5) Uani 1 1 d . . .
C5 C 0.89987(13) 0.0044(2) 0.7108(3) 0.0156(5) Uani 1 1 d . . .
C6 C 0.87727(15) -0.0991(2) 0.6608(3) 0.0195(5) Uani 1 1 d . . .
C7 C 0.82945(15) -0.1022(3) 0.5199(4) 0.0202(6) Uani 1 1 d . . .
C8 C 0.80750(14) -0.0069(3) 0.4359(3) 0.0208(6) Uani 1 1 d . . .
C9 C 0.83166(14) 0.0971(3) 0.4896(3) 0.0180(5) Uani 1 1 d . . .
C10 C 0.87877(13) 0.1014(2) 0.6304(3) 0.0139(5) Uani 1 1 d . . .
H8 H 0.7755(16) -0.015(3) 0.335(4) 0.019(8) Uiso 1 1 d . . .
H7 H 0.8130(19) -0.170(3) 0.485(4) 0.033(10) Uiso 1 1 d . . .
H6 H 0.8907(19) -0.164(4) 0.720(4) 0.032(10) Uiso 1 1 d . . .
H9 H 0.817(2) 0.162(4) 0.421(5) 0.052(13) Uiso 1 1 d . . .

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 0.01233(7) 0.00921(8) 0.01242(7) 0.00098(3) 0.00200(5) 0.00143(3)
S1 0.0178(3) 0.0138(3) 0.0118(3) 0.0016(2) 0.0010(2) -0.0017(2)
S2 0.0146(3) 0.0106(3) 0.0128(3) -0.0004(2) 0.0028(3) -0.0006(2)
O1 0.0265(12) 0.0266(14) 0.0334(13) 0.0069(9) 0.0172(11) 0.0058(8)
O2 0.0368(16) 0.0109(15) 0.0323(15) 0.0019(7) 0.0106(13) 0.0027(8)
O3 0.0264(12) 0.0246(13) 0.0204(11) 0.0029(8) -0.0045(10) 0.0014(8)
N1 0.0147(10) 0.0091(11) 0.0147(10) 0.0010(9) 0.0033(8) -0.0002(8)
O4 0.0198(9) 0.0102(9) 0.0155(9) 0.0007(7) 0.0015(7) -0.0004(7)
C1 0.0190(14) 0.0124(15) 0.0198(14) 0.0016(9) 0.0011(12) 0.0026(9)
C2 0.0167(14) 0.0198(17) 0.0143(13) 0.0017(10) 0.0037(11) 0.0022(10)
C3 0.0188(14) 0.0126(15) 0.0201(14) 0.0016(9) 0.0067(12) 0.0020(9)
C4 0.0151(12) 0.0109(12) 0.0166(13) 0.0002(10) 0.0058(11) -0.0005(9)
C5 0.0160(12) 0.0150(14) 0.0148(12) -0.0006(10) 0.0032(10) -0.0008(10)
C6 0.0237(14) 0.0126(13) 0.0230(14) -0.0007(11) 0.0082(12) -0.0017(12)
C7 0.0211(14) 0.0143(13) 0.0257(14) -0.0051(12) 0.0079(12) -0.0034(11)
C8 0.0184(13) 0.0211(15) 0.0205(14) -0.0043(11) 0.0024(11) -0.0014(11)
C9 0.0186(13) 0.0162(14) 0.0172(13) 0.0000(11) 0.0025(11) 0.0023(11)
C10 0.0136(12) 0.0119(12) 0.0166(12) -0.0017(10) 0.0051(10) 0.0000(10)

_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 1.928(3) . ?
Re1 C3 1.930(3) . ?
Re1 C2 1.932(4) . ?
Re1 N1 2.193(3) . ?
Re1 S2 2.4925(8) . ?
Re1 S2 2.5135(8) 2_756 ?
S1 C4 1.723(3) . ?
S1 S2 2.0867(9) . ?
S2 Re1 2.5135(8) 2_756 ?
O1 C1 1.146(4) . ?
O2 C2 1.148(4) . ?
O3 C3 1.141(4) . ?
N1 C4 1.310(4) . ?
N1 C10 1.417(4) . ?
O4 C4 1.350(3) . ?
O4 C5 1.393(3) . ?
C5 C6 1.370(4) . ?
C5 C10 1.390(4) . ?
C6 C7 1.390(4) . ?
C6 H6 0.95(4) . ?
C7 C8 1.390(4) . ?
C7 H7 0.92(4) . ?
C8 C9 1.392(4) . ?
C8 H8 0.98(3) . ?
C9 C10 1.383(4) . ?
C9 H9 1.00(5) . ?

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 91.04(13) . . ?
C1 Re1 C2 90.47(10) . . ?
C3 Re1 C2 89.01(10) . . ?
C1 Re1 N1 88.15(9) . . ?
C3 Re1 N1 96.91(10) . . ?
C2 Re1 N1 173.94(10) . . ?
C1 Re1 S2 95.33(9) . . ?
C3 Re1 S2 173.60(9) . . ?
C2 Re1 S2 91.50(7) . . ?
N1 Re1 S2 82.76(6) . . ?
C1 Re1 S2 176.34(9) . 2_756 ?
C3 Re1 S2 92.61(9) . 2_756 ?
C2 Re1 S2 89.81(7) . 2_756 ?
N1 Re1 S2 91.20(6) . 2_756 ?
S2 Re1 S2 81.02(3) . 2_756 ?
C4 S1 S2 100.44(10) . . ?
S1 S2 Re1 102.42(3) . . ?
S1 S2 Re1 107.11(3) . 2_756 ?
Re1 S2 Re1 98.96(3) . 2_756 ?
C4 N1 C10 104.9(2) . . ?
C4 N1 Re1 122.33(19) . . ?
C10 N1 Re1 132.68(18) . . ?
C4 O4 C5 104.8(2) . . ?
O1 C1 Re1 178.5(2) . . ?
O2 C2 Re1 178.6(2) . . ?
O3 C3 Re1 178.6(3) . . ?
N1 C4 O4 115.0(2) . . ?
N1 C4 S1 128.0(2) . . ?
O4 C4 S1 117.0(2) . . ?
C6 C5 C10 124.6(3) . . ?
C6 C5 O4 127.6(3) . . ?
C10 C5 O4 107.8(2) . . ?
C5 C6 C7 115.1(3) . . ?
C5 C6 H6 123(2) . . ?
C7 C6 H6 122(2) . . ?
C6 C7 C8 121.9(3) . . ?
C6 C7 H7 116(3) . . ?
C8 C7 H7 122(2) . . ?
C7 C8 C9 121.7(3) . . ?
C7 C8 H8 117.9(19) . . ?
C9 C8 H8 120.3(19) . . ?
C10 C9 C8 117.0(3) . . ?
C10 C9 H9 124(3) . . ?
C8 C9 H9 118(3) . . ?
C9 C10 C5 119.8(3) . . ?
C9 C10 N1 132.6(3) . . ?
C5 C10 N1 107.6(2) . . ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.610
_refine_diff_density_min         -1.370
_refine_diff_density_rms         0.190
_database_code_depnum_ccdc_archive 'CCDC 983643'
#######################################################################
#
#                 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_ca18

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H8 N2 O6 Re2 S6'
_chemical_formula_sum            'C20 H8 N2 O6 Re2 S6'
_chemical_formula_weight         937.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Re Re -1.0185 7.2310 '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'
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'
S S 0.1246 0.1234 '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
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.431(3)
_cell_length_b                   9.156(4)
_cell_length_c                   9.918(4)
_cell_angle_alpha                73.722(6)
_cell_angle_beta                 70.374(6)
_cell_angle_gamma                74.707(6)
_cell_volume                     599.3(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    905
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      28.31

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             436
_exptl_absorpt_coefficient_mu    10.656
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.4037
_exptl_absorpt_correction_T_max  0.5533
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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'
_diffrn_measurement_method       'phi-omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            6965
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         28.31
_reflns_number_total             2804
_reflns_number_gt                2723
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep-3
_computing_publication_material  'Wingx publication routines (Farrugia, 1999)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0231P)²+0.0295P] where P=(Fo²+2Fc²)/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         2804
_refine_ls_number_parameters     179
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0198
_refine_ls_R_factor_gt           0.0191
_refine_ls_wR_factor_ref         0.0466
_refine_ls_wR_factor_gt          0.0461
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.003
_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 1.085473(15) 0.503341(11) 0.160071(10) 0.02582(5) Uani 1 1 d . . .
S1 S 0.96470(13) -0.00371(9) 0.26664(9) 0.03820(18) Uani 1 1 d . . .
S2 S 1.23502(13) 0.16659(9) 0.01861(8) 0.03825(18) Uani 1 1 d . . .
S3 S 1.21163(12) 0.40291(9) -0.06846(8) 0.02845(15) Uani 1 1 d . . .
O1 O 1.4465(4) 0.3524(4) 0.2688(3) 0.0575(7) Uani 1 1 d . . .
O2 O 1.2731(5) 0.7901(3) 0.0102(3) 0.0559(7) Uani 1 1 d . . .
O3 O 0.8963(4) 0.6619(3) 0.4212(3) 0.0459(6) Uani 1 1 d . . .
N1 N 0.9727(4) 0.2821(3) 0.2495(3) 0.0269(5) Uani 1 1 d . . .
C1 C 1.3124(5) 0.4082(4) 0.2279(3) 0.0362(7) Uani 1 1 d . . .
C2 C 1.2004(6) 0.6839(4) 0.0647(4) 0.0365(7) Uani 1 1 d . . .
C3 C 0.9661(5) 0.5976(3) 0.3270(3) 0.0320(6) Uani 1 1 d . . .
C4 C 1.0484(4) 0.1663(3) 0.1813(3) 0.0299(6) Uani 1 1 d . . .
C5 C 0.8151(5) 0.0812(4) 0.4116(3) 0.0320(6) Uani 1 1 d . . .
C6 C 0.6906(5) 0.0131(4) 0.5404(4) 0.0412(8) Uani 1 1 d . . .
C7 C 0.5807(5) 0.1025(5) 0.6401(4) 0.0457(8) Uani 1 1 d . . .
C8 C 0.5947(6) 0.2589(5) 0.6120(4) 0.0445(8) Uani 1 1 d . . .
C9 C 0.7188(5) 0.3263(4) 0.4838(3) 0.0357(7) Uani 1 1 d . . .
C10 C 0.8337(4) 0.2352(3) 0.3831(3) 0.0282(6) Uani 1 1 d . . .
H6 H 0.672(5) -0.085(4) 0.552(4) 0.028(9) Uiso 1 1 d . . .
H7 H 0.503(6) 0.065(5) 0.730(5) 0.043(11) Uiso 1 1 d . . .
H8 H 0.509(6) 0.319(4) 0.693(4) 0.045(10) Uiso 1 1 d . . .
H9 H 0.711(6) 0.438(5) 0.462(4) 0.045(10) Uiso 1 1 d . . .

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 0.03318(8) 0.02396(8) 0.01901(7) -0.00267(5) -0.00470(5) -0.00872(5)
S1 0.0529(5) 0.0254(4) 0.0335(4) -0.0034(3) -0.0071(4) -0.0124(3)
S2 0.0467(5) 0.0268(4) 0.0287(4) -0.0060(3) 0.0011(3) -0.0011(3)
S3 0.0326(4) 0.0275(3) 0.0207(3) -0.0040(3) -0.0018(3) -0.0068(3)
O1 0.0470(16) 0.0694(19) 0.0569(17) 0.0021(15) -0.0261(14) -0.0136(15)
O2 0.0660(19) 0.0389(14) 0.0574(18) -0.0020(13) -0.0035(15) -0.0276(13)
O3 0.0664(17) 0.0422(14) 0.0294(12) -0.0134(11) -0.0049(12) -0.0159(12)
N1 0.0326(13) 0.0245(12) 0.0220(11) -0.0031(9) -0.0057(10) -0.0075(10)
C1 0.0435(18) 0.0356(16) 0.0291(15) -0.0035(12) -0.0083(13) -0.0127(14)
C2 0.0443(19) 0.0347(17) 0.0303(15) -0.0077(13) -0.0067(14) -0.0109(14)
C3 0.0410(17) 0.0271(14) 0.0269(14) -0.0004(12) -0.0080(13) -0.0123(13)
C4 0.0361(16) 0.0264(13) 0.0246(13) -0.0019(11) -0.0069(12) -0.0072(12)
C5 0.0333(16) 0.0343(15) 0.0279(14) -0.0021(12) -0.0098(12) -0.0090(13)
C6 0.0448(19) 0.0405(19) 0.0368(17) 0.0045(14) -0.0103(15) -0.0209(15)
C7 0.0370(18) 0.058(2) 0.0338(17) 0.0010(16) -0.0008(15) -0.0188(17)
C8 0.0381(19) 0.057(2) 0.0342(17) -0.0150(17) 0.0021(14) -0.0126(17)
C9 0.0371(17) 0.0384(17) 0.0298(15) -0.0073(13) -0.0044(13) -0.0108(14)
C10 0.0287(14) 0.0307(14) 0.0229(13) -0.0002(11) -0.0067(11) -0.0085(11)

_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 1.919(4) . ?
Re1 C3 1.919(3) . ?
Re1 C1 1.927(4) . ?
Re1 N1 2.232(3) . ?
Re1 S3 2.4795(12) . ?
Re1 S3 2.5194(12) 2_765 ?
S1 C4 1.716(3) . ?
S1 C5 1.733(3) . ?
S2 C4 1.739(3) . ?
S2 S3 2.0767(14) . ?
S3 Re1 2.5194(12) 2_765 ?
O1 C1 1.142(4) . ?
O2 C2 1.147(4) . ?
O3 C3 1.145(4) . ?
N1 C4 1.315(4) . ?
N1 C10 1.416(4) . ?
C5 C10 1.393(4) . ?
C5 C6 1.393(5) . ?
C6 C7 1.369(5) . ?
C6 H6 0.91(4) . ?
C7 C8 1.405(6) . ?
C7 H7 0.91(4) . ?
C8 C9 1.386(5) . ?
C8 H8 1.04(4) . ?
C9 C10 1.393(4) . ?
C9 H9 0.98(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Re1 C3 86.79(14) . . ?
C2 Re1 C1 88.42(15) . . ?
C3 Re1 C1 90.76(14) . . ?
C2 Re1 N1 173.61(11) . . ?
C3 Re1 N1 99.54(11) . . ?
C1 Re1 N1 90.60(12) . . ?
C2 Re1 S3 91.55(10) . . ?
C3 Re1 S3 173.45(9) . . ?
C1 Re1 S3 95.52(10) . . ?
N1 Re1 S3 82.26(7) . . ?
C2 Re1 S3 96.94(12) . 2_765 ?
C3 Re1 S3 93.41(10) . 2_765 ?
C1 Re1 S3 173.38(10) . 2_765 ?
N1 Re1 S3 83.65(7) . 2_765 ?
S3 Re1 S3 80.49(3) . 2_765 ?
C4 S1 C5 89.39(14) . . ?
C4 S2 S3 100.58(10) . . ?
S2 S3 Re1 100.18(4) . . ?
S2 S3 Re1 108.51(4) . 2_765 ?
Re1 S3 Re1 99.51(3) . 2_765 ?
C4 N1 C10 109.6(3) . . ?
C4 N1 Re1 120.5(2) . . ?
C10 N1 Re1 129.7(2) . . ?
O1 C1 Re1 179.6(3) . . ?
O2 C2 Re1 177.9(4) . . ?
O3 C3 Re1 176.0(3) . . ?
N1 C4 S1 116.7(2) . . ?
N1 C4 S2 125.9(2) . . ?
S1 C4 S2 117.27(17) . . ?
C10 C5 C6 122.1(3) . . ?
C10 C5 S1 110.1(2) . . ?
C6 C5 S1 127.7(3) . . ?
C7 C6 C5 118.4(3) . . ?
C7 C6 H6 121(2) . . ?
C5 C6 H6 120(2) . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H7 124(3) . . ?
C8 C7 H7 116(3) . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 123(2) . . ?
C7 C8 H8 116(2) . . ?
C8 C9 C10 118.7(3) . . ?
C8 C9 H9 119(2) . . ?
C10 C9 H9 122(2) . . ?
C5 C10 C9 119.2(3) . . ?
C5 C10 N1 114.1(3) . . ?
C9 C10 N1 126.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.943
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.943
_refine_diff_density_max         0.996
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.167
_database_code_depnum_ccdc_archive 'CCDC 983644'
#######################################################################
#
#                 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_ca19

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H9 N2 O3 Re S4'
_chemical_formula_sum            'C17 H9 N2 O3 Re S4'
_chemical_formula_weight         603.70

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'
O O 0.0106 0.0060 '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'
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           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   15.037(4)
_cell_length_b                   8.393(2)
_cell_length_c                   14.851(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.905(5)
_cell_angle_gamma                90.00
_cell_volume                     1864.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    998
_cell_measurement_theta_min      1.36
_cell_measurement_theta_max      28.40

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_absorpt_coefficient_mu    6.987
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.6712
_exptl_absorpt_correction_T_max  0.8230
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295(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'
_diffrn_measurement_method       'phi-omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21171
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         28.40
_reflns_number_total             4515
_reflns_number_gt                3598
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'BRUKER SMART'
_computing_cell_refinement       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep-3
_computing_publication_material  'Wingx publication routines (Farrugia, 1999)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0328P)²+1.8950P] where P=(Fo²+2Fc²)/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         4515
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0733
_refine_ls_wR_factor_gt          0.0659
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.247862(13) 0.19500(2) 0.421163(12) 0.03631(7) Uani 1 1 d . . .
S1 S 0.37540(10) 0.60846(17) 0.60346(10) 0.0524(3) Uani 1 1 d . . .
S2 S 0.25062(9) 0.34928(17) 0.64409(8) 0.0457(3) Uani 1 1 d . . .
S3 S 0.05248(10) 0.37395(19) 0.62854(9) 0.0520(4) Uani 1 1 d . . .
S4 S 0.16647(10) 0.36884(17) 0.30623(8) 0.0453(3) Uani 1 1 d . . .
H4 H 0.1935 0.5029 0.3159 0.068 Uiso 1 1 calc R . .
O1 O 0.3442(3) -0.0068(5) 0.5724(3) 0.0616(11) Uani 1 1 d . . .
O2 O 0.4112(3) 0.1313(6) 0.3199(3) 0.0749(13) Uani 1 1 d . . .
O3 O 0.1767(4) -0.1078(5) 0.3252(3) 0.0871(16) Uani 1 1 d . . .
N1 N 0.3055(3) 0.4184(5) 0.4798(3) 0.0373(9) Uani 1 1 d . . .
N2 N 0.1350(3) 0.2522(5) 0.5001(3) 0.0394(9) Uani 1 1 d . . .
C1 C 0.3064(4) 0.0686(6) 0.5164(3) 0.0422(12) Uani 1 1 d . . .
C2 C 0.3493(4) 0.1587(6) 0.3567(4) 0.0487(13) Uani 1 1 d . . .
C3 C 0.2008(5) 0.0060(7) 0.3634(4) 0.0589(16) Uani 1 1 d . . .
C4 C 0.3074(3) 0.4527(6) 0.5654(3) 0.0397(11) Uani 1 1 d . . .
C5 C 0.4052(3) 0.6347(6) 0.4944(4) 0.0460(12) Uani 1 1 d . . .
C6 C 0.4637(4) 0.7457(7) 0.4627(6) 0.0594(16) Uani 1 1 d . . .
C7 C 0.4737(4) 0.7467(9) 0.3721(6) 0.0663(19) Uani 1 1 d . . .
C8 C 0.4282(4) 0.6412(8) 0.3145(5) 0.0626(17) Uani 1 1 d . . .
C9 C 0.3715(4) 0.5300(8) 0.3439(4) 0.0501(14) Uani 1 1 d . . .
C10 C 0.3599(3) 0.5263(6) 0.4365(3) 0.0389(11) Uani 1 1 d . . .
C11 C 0.1467(3) 0.3182(6) 0.5804(3) 0.0407(11) Uani 1 1 d . . .
C12 C 0.0433(4) 0.2384(7) 0.4733(4) 0.0440(12) Uani 1 1 d . . .
C13 C 0.0034(5) 0.1681(8) 0.3926(5) 0.0608(16) Uani 1 1 d . . .
C14 C -0.0887(5) 0.1610(9) 0.3796(5) 0.0699(19) Uani 1 1 d . . .
C15 C -0.1421(4) 0.2259(8) 0.4412(6) 0.0695(19) Uani 1 1 d . . .
C16 C -0.1052(4) 0.2942(8) 0.5199(5) 0.0631(17) Uani 1 1 d . . .
C17 C -0.0113(4) 0.2994(6) 0.5352(4) 0.0482(13) Uani 1 1 d . . .
H6 H 0.489(4) 0.809(6) 0.508(4) 0.048(16) Uiso 1 1 d . . .
H7 H 0.515(6) 0.823(9) 0.352(6) 0.11(3) Uiso 1 1 d . . .
H8 H 0.443(4) 0.641(8) 0.257(5) 0.08(2) Uiso 1 1 d . . .
H9 H 0.343(4) 0.470(7) 0.313(4) 0.046(18) Uiso 1 1 d . . .
H13 H 0.047(4) 0.117(7) 0.354(4) 0.067(18) Uiso 1 1 d . . .
H14 H -0.112(4) 0.119(8) 0.320(4) 0.08(2) Uiso 1 1 d . . .
H15 H -0.225(5) 0.223(9) 0.430(5) 0.10(2) Uiso 1 1 d . . .
H16 H -0.151(6) 0.338(9) 0.560(6) 0.11(3) Uiso 1 1 d . . .

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 0.04249(12) 0.03872(11) 0.02889(10) -0.00095(8) 0.00938(7) -0.00130(9)
S1 0.0517(8) 0.0500(8) 0.0541(8) -0.0133(7) -0.0009(7) -0.0038(7)
S2 0.0472(8) 0.0627(8) 0.0272(6) 0.0009(5) 0.0035(5) -0.0014(6)
S3 0.0497(8) 0.0695(9) 0.0394(7) 0.0052(6) 0.0170(6) 0.0099(7)
S4 0.0515(8) 0.0515(7) 0.0321(6) 0.0027(6) 0.0004(6) -0.0013(6)
O1 0.072(3) 0.052(2) 0.059(2) 0.013(2) -0.001(2) 0.009(2)
O2 0.070(3) 0.096(3) 0.064(3) 0.004(3) 0.034(2) 0.024(3)
O3 0.145(5) 0.056(3) 0.061(3) -0.013(2) 0.018(3) -0.031(3)
N1 0.035(2) 0.043(2) 0.034(2) 0.0035(17) 0.0063(17) -0.0015(18)
N2 0.039(2) 0.049(2) 0.0300(19) 0.0032(18) 0.0071(17) -0.0041(19)
C1 0.051(3) 0.039(3) 0.038(3) -0.002(2) 0.012(2) -0.001(2)
C2 0.058(4) 0.049(3) 0.041(3) 0.003(2) 0.011(3) 0.005(3)
C3 0.091(5) 0.051(3) 0.037(3) -0.005(3) 0.015(3) -0.014(3)
C4 0.034(3) 0.043(3) 0.042(3) -0.006(2) 0.002(2) 0.002(2)
C5 0.036(3) 0.039(3) 0.063(3) 0.003(2) 0.003(2) 0.005(2)
C6 0.045(4) 0.042(3) 0.091(5) -0.004(3) 0.007(3) -0.007(3)
C7 0.047(4) 0.055(4) 0.101(6) 0.016(4) 0.025(4) 0.000(3)
C8 0.054(4) 0.066(4) 0.071(4) 0.024(4) 0.023(3) 0.006(3)
C9 0.046(3) 0.055(3) 0.050(3) 0.012(3) 0.010(3) -0.004(3)
C10 0.028(2) 0.040(3) 0.049(3) 0.006(2) 0.007(2) 0.000(2)
C11 0.042(3) 0.050(3) 0.032(2) 0.005(2) 0.008(2) 0.003(2)
C12 0.039(3) 0.052(3) 0.041(3) 0.009(2) 0.006(2) -0.005(2)
C13 0.053(4) 0.068(4) 0.060(4) -0.004(3) -0.002(3) -0.011(3)
C14 0.053(4) 0.073(4) 0.079(5) 0.005(4) -0.018(4) -0.017(3)
C15 0.041(4) 0.064(4) 0.103(6) 0.015(4) 0.004(4) -0.007(3)
C16 0.045(3) 0.065(4) 0.081(5) 0.027(4) 0.014(3) 0.002(3)
C17 0.042(3) 0.051(3) 0.053(3) 0.018(3) 0.009(2) -0.001(2)

_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 1.905(6) . ?
Re1 C2 1.907(6) . ?
Re1 C1 1.910(5) . ?
Re1 N1 2.207(4) . ?
Re1 N2 2.213(4) . ?
Re1 S4 2.4719(14) . ?
S1 C4 1.719(5) . ?
S1 C5 1.739(6) . ?
S2 C4 1.748(5) . ?
S2 C11 1.761(5) . ?
S3 C11 1.715(5) . ?
S3 C17 1.720(6) . ?
S4 H4 1.2000 . ?
O1 C1 1.148(6) . ?
O2 C2 1.150(6) . ?
O3 C3 1.150(7) . ?
N1 C4 1.301(6) . ?
N1 C10 1.418(6) . ?
N2 C11 1.311(6) . ?
N2 C12 1.400(7) . ?
C5 C10 1.382(7) . ?
C5 C6 1.397(8) . ?
C6 C7 1.368(10) . ?
C6 H6 0.91(6) . ?
C7 C8 1.365(11) . ?
C7 H7 0.95(9) . ?
C8 C9 1.366(8) . ?
C8 H8 0.90(7) . ?
C9 C10 1.403(7) . ?
C9 H9 0.78(5) . ?
C12 C17 1.392(8) . ?
C12 C13 1.413(8) . ?
C13 C14 1.379(9) . ?
C13 H13 1.01(6) . ?
C14 C15 1.389(11) . ?
C14 H14 0.98(6) . ?
C15 C16 1.367(10) . ?
C15 H15 1.25(8) . ?
C16 C17 1.407(8) . ?
C16 H16 1.03(8) . ?

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 C2 85.4(3) . . ?
C3 Re1 C1 89.6(2) . . ?
C2 Re1 C1 87.2(2) . . ?
C3 Re1 N1 176.32(18) . . ?
C2 Re1 N1 91.8(2) . . ?
C1 Re1 N1 92.72(18) . . ?
C3 Re1 N2 98.6(2) . . ?
C2 Re1 N2 176.0(2) . . ?
C1 Re1 N2 92.74(18) . . ?
N1 Re1 N2 84.17(15) . . ?
C3 Re1 S4 92.64(19) . . ?
C2 Re1 S4 96.47(17) . . ?
C1 Re1 S4 175.83(15) . . ?
N1 Re1 S4 85.26(11) . . ?
N2 Re1 S4 83.43(11) . . ?
C4 S1 C5 89.5(2) . . ?
C4 S2 C11 100.5(2) . . ?
C11 S3 C17 88.9(3) . . ?
Re1 S4 H4 109.5 . . ?
C4 N1 C10 110.3(4) . . ?
C4 N1 Re1 122.8(3) . . ?
C10 N1 Re1 125.8(3) . . ?
C11 N2 C12 109.3(4) . . ?
C11 N2 Re1 122.4(3) . . ?
C12 N2 Re1 128.2(3) . . ?
O1 C1 Re1 177.7(5) . . ?
O2 C2 Re1 177.2(5) . . ?
O3 C3 Re1 175.7(6) . . ?
N1 C4 S1 116.3(4) . . ?
N1 C4 S2 125.5(4) . . ?
S1 C4 S2 118.2(3) . . ?
C10 C5 C6 121.1(6) . . ?
C10 C5 S1 109.8(4) . . ?
C6 C5 S1 129.1(5) . . ?
C7 C6 C5 118.1(6) . . ?
C7 C6 H6 130(4) . . ?
C5 C6 H6 112(4) . . ?
C8 C7 C6 120.9(6) . . ?
C8 C7 H7 123(5) . . ?
C6 C7 H7 116(5) . . ?
C7 C8 C9 122.1(7) . . ?
C7 C8 H8 116(4) . . ?
C9 C8 H8 122(4) . . ?
C8 C9 C10 118.2(6) . . ?
C8 C9 H9 125(4) . . ?
C10 C9 H9 117(4) . . ?
C5 C10 C9 119.5(5) . . ?
C5 C10 N1 114.1(4) . . ?
C9 C10 N1 126.4(5) . . ?
N2 C11 S3 117.1(4) . . ?
N2 C11 S2 125.4(4) . . ?
S3 C11 S2 117.5(3) . . ?
C17 C12 N2 114.3(5) . . ?
C17 C12 C13 119.1(5) . . ?
N2 C12 C13 126.5(5) . . ?
C14 C13 C12 117.9(7) . . ?
C14 C13 H13 127(3) . . ?
C12 C13 H13 114(3) . . ?
C13 C14 C15 122.1(7) . . ?
C13 C14 H14 113(4) . . ?
C15 C14 H14 124(4) . . ?
C16 C15 C14 121.1(6) . . ?
C16 C15 H15 116(3) . . ?
C14 C15 H15 123(3) . . ?
C15 C16 C17 117.6(7) . . ?
C15 C16 H16 114(5) . . ?
C17 C16 H16 128(5) . . ?
C12 C17 C16 122.2(6) . . ?
C12 C17 S3 110.4(4) . . ?
C16 C17 S3 127.5(5) . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        28.40
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         1.558
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.128
_database_code_depnum_ccdc_archive 'CCDC 983645'
