# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H16 Cl N2 O3 Re S'
_chemical_formula_weight         610.08

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.213(2)
_cell_length_b                   12.434(3)
_cell_length_c                   16.010(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.25(3)
_cell_angle_gamma                90.00
_cell_volume                     2163.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      2.01
_cell_measurement_theta_max      26.37

_exptl_crystal_description       parallopiped
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176.0
_exptl_absorpt_coefficient_mu    5.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_T_max  0.231
_exptl_absorpt_process_details   (SADABAS,SHELDRICK-1997)

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16725
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         26.37
_reflns_number_total             4410
_reflns_number_gt                3603
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'

_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)+(0.0260P)²+3.1595P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4410
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0745
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4915(5) 0.4420(4) 0.8016(4) 0.0374(13) Uani 1 1 d . . .
C2 C 0.6405(5) 0.2716(5) 0.8570(4) 0.0405(13) Uani 1 1 d . . .
C3 C 0.6545(5) 0.4492(5) 0.9521(4) 0.0410(14) Uani 1 1 d . . .
C4 C 0.8349(5) 0.4178(4) 0.7041(4) 0.0317(11) Uani 1 1 d . . .
C5 C 0.8647(5) 0.4227(4) 0.6250(4) 0.0420(14) Uani 1 1 d . . .
H5 H 0.8037 0.4155 0.5741 0.050 Uiso 1 1 calc R . .
C6 C 0.9846(6) 0.4381(5) 0.6223(4) 0.0470(15) Uani 1 1 d . . .
H6 H 1.0045 0.4411 0.5693 0.056 Uiso 1 1 calc R . .
C7 C 1.0754(5) 0.4493(5) 0.6963(5) 0.0482(16) Uani 1 1 d . . .
H7 H 1.1563 0.4598 0.6932 0.058 Uiso 1 1 calc R . .
C8 C 1.0480(5) 0.4451(4) 0.7750(4) 0.0403(14) Uani 1 1 d . . .
H8 H 1.1097 0.4543 0.8253 0.048 Uiso 1 1 calc R . .
C9 C 0.9264(4) 0.4269(4) 0.7793(3) 0.0298(11) Uani 1 1 d . . .
C10 C 0.9388(5) 0.2691(4) 0.9052(4) 0.0403(13) Uani 1 1 d . . .
H10A H 0.9249 0.2497 0.9608 0.048 Uiso 1 1 calc R . .
H10B H 0.8878 0.2231 0.8619 0.048 Uiso 1 1 calc R . .
C11 C 1.0722(5) 0.2509(4) 0.9067(4) 0.0375(13) Uani 1 1 d . . .
C12 C 1.1021(6) 0.1987(5) 0.8393(4) 0.0504(16) Uani 1 1 d . . .
H12 H 1.0406 0.1733 0.7935 0.060 Uiso 1 1 calc R . .
C13 C 1.2247(8) 0.1841(6) 0.8401(6) 0.070(2) Uani 1 1 d . . .
H13 H 1.2454 0.1474 0.7950 0.084 Uiso 1 1 calc R . .
C14 C 1.3160(7) 0.2232(6) 0.9063(6) 0.074(2) Uani 1 1 d . . .
H14 H 1.3981 0.2146 0.9053 0.088 Uiso 1 1 calc R . .
C15 C 1.2863(6) 0.2747(6) 0.9738(5) 0.065(2) Uani 1 1 d . . .
H15 H 1.3482 0.3001 1.0194 0.078 Uiso 1 1 calc R . .
C16 C 1.1645(5) 0.2890(5) 0.9744(4) 0.0481(15) Uani 1 1 d . . .
H16 H 1.1443 0.3243 1.0202 0.058 Uiso 1 1 calc R . .
C17 C 0.5127(5) 0.3577(5) 0.6291(4) 0.0376(13) Uani 1 1 d . . .
C18 C 0.4218(5) 0.4239(5) 0.5826(4) 0.0425(14) Uani 1 1 d . . .
H18 H 0.4414 0.4898 0.5620 0.051 Uiso 1 1 calc R . .
C19 C 0.3007(6) 0.3904(5) 0.5673(4) 0.0503(16) Uani 1 1 d . . .
H19 H 0.2382 0.4351 0.5374 0.060 Uiso 1 1 calc R . .
C20 C 0.2720(5) 0.2930(5) 0.5954(4) 0.0487(16) Uani 1 1 d . . .
H20 H 0.1901 0.2721 0.5855 0.058 Uiso 1 1 calc R . .
C21 C 0.3628(6) 0.2258(5) 0.6382(4) 0.0505(16) Uani 1 1 d . . .
H21 H 0.3424 0.1582 0.6555 0.061 Uiso 1 1 calc R . .
C22 C 0.4857(5) 0.2572(5) 0.6562(4) 0.0444(14) Uani 1 1 d . . .
H22 H 0.5478 0.2118 0.6857 0.053 Uiso 1 1 calc R . .
N1 N 0.7082(4) 0.3979(3) 0.7096(3) 0.0303(10) Uani 1 1 d . . .
N2 N 0.6377(4) 0.3871(4) 0.6363(3) 0.0461(13) Uani 1 1 d . . .
O1 O 0.3876(4) 0.4555(4) 0.7866(3) 0.0588(12) Uani 1 1 d . . .
O2 O 0.6223(4) 0.1837(4) 0.8697(3) 0.0620(13) Uani 1 1 d . . .
O3 O 0.6480(5) 0.4604(4) 1.0219(3) 0.0684(14) Uani 1 1 d . . .
S1 S 0.89351(12) 0.41124(11) 0.88114(9) 0.0337(3) Uani 1 1 d . . .
Cl1 Cl 0.70801(13) 0.61086(11) 0.80684(10) 0.0416(3) Uani 1 1 d . . .
Re1 Re 0.667706(18) 0.420417(16) 0.837836(13) 0.02914(8) Uani 1 1 d . . .


_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
C1 O1 1.143(6) . ?
C1 Re1 1.936(6) . ?
C2 O2 1.138(7) . ?
C2 Re1 1.913(6) . ?
C3 O3 1.146(7) . ?
C3 Re1 1.904(7) . ?
C4 C9 1.381(7) . ?
C4 C5 1.389(8) . ?
C4 N1 1.466(6) . ?
C5 C6 1.369(8) . ?
C6 C7 1.366(9) . ?
C7 C8 1.370(9) . ?
C8 C9 1.401(7) . ?
C9 S1 1.769(5) . ?
C10 C11 1.507(7) . ?
C10 S1 1.853(5) . ?
C11 C12 1.369(8) . ?
C11 C16 1.384(8) . ?
C12 C13 1.384(10) . ?
C13 C14 1.369(11) . ?
C14 C15 1.366(11) . ?
C15 C16 1.380(9) . ?
C17 C18 1.378(8) . ?
C17 C22 1.380(8) . ?
C17 N2 1.425(7) . ?
C18 C19 1.383(8) . ?
C19 C20 1.357(9) . ?
C20 C21 1.364(8) . ?
C21 C22 1.393(8) . ?
N1 N2 1.250(6) . ?
N1 Re1 2.227(4) . ?
S1 Re1 2.4577(14) . ?
Cl1 Re1 2.4836(14) . ?

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
O1 C1 Re1 174.8(5) . . ?
O2 C2 Re1 178.2(6) . . ?
O3 C3 Re1 176.1(5) . . ?
C9 C4 C5 119.8(5) . . ?
C9 C4 N1 119.0(5) . . ?
C5 C4 N1 121.1(5) . . ?
C6 C5 C4 119.6(6) . . ?
C7 C6 C5 121.0(6) . . ?
C6 C7 C8 120.4(5) . . ?
C7 C8 C9 119.5(6) . . ?
C4 C9 C8 119.6(5) . . ?
C4 C9 S1 121.0(4) . . ?
C8 C9 S1 119.3(4) . . ?
C11 C10 S1 111.5(4) . . ?
C12 C11 C16 119.9(5) . . ?
C12 C11 C10 119.6(5) . . ?
C16 C11 C10 120.6(5) . . ?
C11 C12 C13 119.4(7) . . ?
C14 C13 C12 120.8(7) . . ?
C15 C14 C13 119.9(7) . . ?
C14 C15 C16 120.0(7) . . ?
C15 C16 C11 120.1(7) . . ?
C18 C17 C22 121.4(5) . . ?
C18 C17 N2 118.2(5) . . ?
C22 C17 N2 119.6(5) . . ?
C17 C18 C19 118.6(6) . . ?
C20 C19 C18 120.8(6) . . ?
C19 C20 C21 120.3(6) . . ?
C20 C21 C22 120.6(6) . . ?
C17 C22 C21 118.1(5) . . ?
N2 N1 C4 111.1(4) . . ?
N2 N1 Re1 130.8(4) . . ?
C4 N1 Re1 117.0(3) . . ?
N1 N2 C17 119.0(5) . . ?
C9 S1 C10 100.8(3) . . ?
C9 S1 Re1 99.73(17) . . ?
C10 S1 Re1 108.28(18) . . ?
C3 Re1 C2 88.6(3) . . ?
C3 Re1 C1 87.0(2) . . ?
C2 Re1 C1 89.5(2) . . ?
C3 Re1 N1 172.1(2) . . ?
C2 Re1 N1 95.9(2) . . ?
C1 Re1 N1 99.5(2) . . ?
C3 Re1 S1 93.20(18) . . ?
C2 Re1 S1 95.96(16) . . ?
C1 Re1 S1 174.56(17) . . ?
N1 Re1 S1 79.91(12) . . ?
C3 Re1 Cl1 94.23(18) . . ?
C2 Re1 Cl1 177.02(18) . . ?
C1 Re1 Cl1 91.74(17) . . ?
N1 Re1 Cl1 81.21(11) . . ?
S1 Re1 Cl1 82.83(5) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.658
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.124
_database_code_depnum_ccdc_archive 'CCDC 968828'
#######################################################################
#
#                 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_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H15 Cl2 N2 O3 Re S'
_chemical_formula_weight         644.52

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.3004(14)
_cell_length_b                   12.5107(15)
_cell_length_c                   16.729(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.932(2)
_cell_angle_gamma                90.00
_cell_volume                     2237.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    250
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      27.99

_exptl_crystal_description       parallopiped
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_absorpt_coefficient_mu    5.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.192
_exptl_absorpt_correction_T_max  0.235
_exptl_absorpt_process_details   (SADABAS,SHELDRICK-1997)

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25573
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         27.99
_reflns_number_total             5336
_reflns_number_gt                4658
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_cell_refinement       'SMART APEX II'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3v2 for windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2008)'

_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)+(0.0200P)²+0.4339P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5336
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0447
_refine_ls_wR_factor_gt          0.0426
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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
C1 C 0.9523(3) 0.0384(2) 0.15733(18) 0.0395(6) Uani 1 1 d . . .
C2 C 0.9591(3) 0.2117(2) 0.25592(17) 0.0441(6) Uani 1 1 d . . .
C3 C 1.0887(3) 0.0389(2) 0.32079(18) 0.0409(6) Uani 1 1 d . . .
C4 C 0.6395(2) 0.06979(19) 0.26740(16) 0.0326(5) Uani 1 1 d . . .
C5 C 0.5108(3) 0.0576(2) 0.23760(19) 0.0437(7) Uani 1 1 d . . .
H5 H 0.4674 0.0645 0.1802 0.052 Uiso 1 1 calc R . .
C6 C 0.4472(3) 0.0351(3) 0.2934(2) 0.0508(7) Uani 1 1 d . . .
H6 H 0.3609 0.0264 0.2733 0.061 Uiso 1 1 calc R . .
C7 C 0.5106(3) 0.0254(3) 0.37851(19) 0.0508(7) Uani 1 1 d . . .
H7 H 0.4670 0.0099 0.4157 0.061 Uiso 1 1 calc R . .
C8 C 0.6382(3) 0.0386(2) 0.40871(18) 0.0440(7) Uani 1 1 d . . .
H8 H 0.6812 0.0321 0.4662 0.053 Uiso 1 1 calc R . .
C9 C 0.7029(2) 0.06188(19) 0.35276(16) 0.0338(5) Uani 1 1 d . . .
C10 C 0.8745(3) 0.2244(2) 0.42162(16) 0.0409(6) Uani 1 1 d . . .
H10A H 0.9612 0.2474 0.4412 0.049 Uiso 1 1 calc R . .
H10B H 0.8307 0.2662 0.3720 0.049 Uiso 1 1 calc R . .
C11 C 0.8173(2) 0.2448(2) 0.48942(16) 0.0386(6) Uani 1 1 d . . .
C16 C 0.8819(3) 0.2182(2) 0.57262(17) 0.0456(7) Uani 1 1 d . . .
H16 H 0.9623 0.1900 0.5867 0.055 Uiso 1 1 calc R . .
C15 C 0.8277(3) 0.2332(3) 0.63462(18) 0.0579(9) Uani 1 1 d . . .
H15 H 0.8713 0.2151 0.6904 0.069 Uiso 1 1 calc R . .
C14 C 0.7086(3) 0.2750(3) 0.6137(2) 0.0629(9) Uani 1 1 d . . .
H14 H 0.6713 0.2846 0.6553 0.075 Uiso 1 1 calc R . .
C13 C 0.6451(3) 0.3026(3) 0.5315(2) 0.0648(9) Uani 1 1 d . . .
H13 H 0.5651 0.3316 0.5177 0.078 Uiso 1 1 calc R . .
C12 C 0.6993(3) 0.2877(2) 0.46945(19) 0.0522(8) Uani 1 1 d . . .
H12 H 0.6558 0.3067 0.4139 0.063 Uiso 1 1 calc R . .
C17 C 0.6925(3) 0.1316(2) 0.07189(16) 0.0428(7) Uani 1 1 d . . .
C18 C 0.6746(3) 0.0596(3) 0.0062(2) 0.0552(8) Uani 1 1 d . . .
H18 H 0.6333 -0.0047 0.0061 0.066 Uiso 1 1 calc R . .
C19 C 0.7195(3) 0.0853(3) -0.0595(2) 0.0583(9) Uani 1 1 d . . .
H19 H 0.7121 0.0365 -0.1028 0.070 Uiso 1 1 calc R . .
C20 C 0.7743(3) 0.1818(3) -0.06051(17) 0.0478(7) Uani 1 1 d . . .
C21 C 0.7880(3) 0.2545(2) 0.00294(19) 0.0541(8) Uani 1 1 d . . .
H21 H 0.8250 0.3204 0.0010 0.065 Uiso 1 1 calc R . .
C22 C 0.7467(3) 0.2296(2) 0.06994(19) 0.0512(7) Uani 1 1 d . . .
H22 H 0.7555 0.2786 0.1133 0.061 Uiso 1 1 calc R . .
N1 N 0.7099(2) 0.08989(16) 0.20947(13) 0.0327(5) Uani 1 1 d . . .
N2 N 0.6379(2) 0.1063(2) 0.13552(15) 0.0486(6) Uani 1 1 d . . .
O2 O 0.9891(2) 0.29819(18) 0.25331(16) 0.0702(7) Uani 1 1 d . . .
O3 O 1.1920(2) 0.0256(2) 0.35888(16) 0.0641(6) Uani 1 1 d . . .
O1 O 0.9809(2) 0.0212(2) 0.09918(14) 0.0602(6) Uani 1 1 d . . .
S1 S 0.86704(6) 0.08150(5) 0.39279(4) 0.03517(14) Uani 1 1 d . . .
Cl1 Cl 0.84746(6) -0.12274(5) 0.26434(4) 0.03954(15) Uani 1 1 d . . .
Cl2 Cl 0.82685(10) 0.21292(9) -0.14415(5) 0.0764(3) Uani 1 1 d . . .
Re1 Re 0.915987(9) 0.065348(8) 0.260887(6) 0.03078(4) Uani 1 1 d . . .


_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
C1 O1 1.141(3) . ?
C1 Re1 1.935(3) . ?
C2 O2 1.139(3) . ?
C2 Re1 1.903(3) . ?
C3 O3 1.146(3) . ?
C3 Re1 1.912(3) . ?
C4 C9 1.378(4) . ?
C4 C5 1.385(4) . ?
C4 N1 1.461(3) . ?
C5 C6 1.378(4) . ?
C6 C7 1.376(4) . ?
C7 C8 1.375(4) . ?
C8 C9 1.392(4) . ?
C9 S1 1.773(3) . ?
C10 C11 1.498(4) . ?
C10 S1 1.847(3) . ?
C11 C12 1.375(4) . ?
C11 C16 1.386(3) . ?
C16 C15 1.378(4) . ?
C15 C14 1.380(5) . ?
C14 C13 1.372(5) . ?
C13 C12 1.379(4) . ?
C17 C22 1.376(4) . ?
C17 C18 1.383(4) . ?
C17 N2 1.428(3) . ?
C18 C19 1.390(4) . ?
C19 C20 1.359(4) . ?
C20 C21 1.368(4) . ?
C20 Cl2 1.733(3) . ?
C21 C22 1.382(4) . ?
N1 N2 1.258(3) . ?
N1 Re1 2.226(2) . ?
S1 Re1 2.4511(7) . ?
Cl1 Re1 2.4838(7) . ?

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
O1 C1 Re1 175.9(3) . . ?
O2 C2 Re1 177.7(3) . . ?
O3 C3 Re1 177.5(3) . . ?
C9 C4 C5 119.8(2) . . ?
C9 C4 N1 119.2(2) . . ?
C5 C4 N1 121.0(2) . . ?
C6 C5 C4 119.7(3) . . ?
C7 C6 C5 120.6(3) . . ?
C8 C7 C6 120.1(3) . . ?
C7 C8 C9 119.7(3) . . ?
C4 C9 C8 120.2(2) . . ?
C4 C9 S1 120.6(2) . . ?
C8 C9 S1 119.2(2) . . ?
C11 C10 S1 111.59(18) . . ?
C12 C11 C16 119.4(3) . . ?
C12 C11 C10 120.3(2) . . ?
C16 C11 C10 120.2(3) . . ?
C15 C16 C11 120.3(3) . . ?
C16 C15 C14 119.8(3) . . ?
C13 C14 C15 120.0(3) . . ?
C14 C13 C12 120.3(3) . . ?
C11 C12 C13 120.2(3) . . ?
C22 C17 C18 120.9(3) . . ?
C22 C17 N2 121.2(3) . . ?
C18 C17 N2 117.4(3) . . ?
C17 C18 C19 118.7(3) . . ?
C20 C19 C18 120.0(3) . . ?
C19 C20 C21 121.2(3) . . ?
C19 C20 Cl2 119.1(2) . . ?
C21 C20 Cl2 119.6(2) . . ?
C20 C21 C22 119.7(3) . . ?
C17 C22 C21 119.4(3) . . ?
N2 N1 C4 111.3(2) . . ?
N2 N1 Re1 131.63(18) . . ?
C4 N1 Re1 116.50(15) . . ?
N1 N2 C17 118.1(2) . . ?
C9 S1 C10 100.73(12) . . ?
C9 S1 Re1 99.36(9) . . ?
C10 S1 Re1 108.08(9) . . ?
C2 Re1 C3 87.54(12) . . ?
C2 Re1 C1 89.83(12) . . ?
C3 Re1 C1 87.83(12) . . ?
C2 Re1 N1 95.80(10) . . ?
C3 Re1 N1 171.29(10) . . ?
C1 Re1 N1 100.20(10) . . ?
C2 Re1 S1 95.50(9) . . ?
C3 Re1 S1 91.87(9) . . ?
C1 Re1 S1 174.64(8) . . ?
N1 Re1 S1 79.82(6) . . ?
C2 Re1 Cl1 176.87(9) . . ?
C3 Re1 Cl1 95.55(8) . . ?
C1 Re1 Cl1 90.79(8) . . ?
N1 Re1 Cl1 81.07(6) . . ?
S1 Re1 Cl1 83.91(2) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.99
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.087
_database_code_depnum_ccdc_archive 'CCDC 968829'
