# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RepNO2
_database_code_depnum_ccdc_archive 'CCDC 1040432'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_formula_sum            'C19 H18 Cl N4 O7 Re S'
_chemical_formula_weight         668.08

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8972(5)
_cell_length_b                   11.1200(6)
_cell_length_c                   12.9995(6)
_cell_angle_alpha                112.409(4)
_cell_angle_beta                 96.989(4)
_cell_angle_gamma                93.490(4)
_cell_volume                     1172.08(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4148
_cell_measurement_theta_min      1.9906
_cell_measurement_theta_max      29.4839

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    5.434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66861
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4186
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_reflns_number            8702
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.995
_diffrn_reflns_theta_max         29.549
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5446
_reflns_number_gt                4833
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEP-3 for windows, version 2.02 (Farrugia, 1997)
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²] where P=(Fo²+2Fc²)/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         5446
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0720
_refine_ls_wR_factor_gt          0.0676
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.39784(2) 0.08359(2) 0.24422(2) 0.03380(7) Uani 1 1 d . . . . .
Cl1 Cl 0.16827(14) -0.01570(11) 0.28757(10) 0.0452(3) Uani 1 1 d . . . . .
S1 S 0.05616(15) 0.29866(12) 0.64889(11) 0.0508(3) Uani 1 1 d . . . . .
O1 O 0.6122(4) 0.3282(3) 0.4575(3) 0.0463(8) Uani 1 1 d . . . . .
O2 O 0.6588(6) 0.6129(5) 1.0499(3) 0.0881(15) Uani 1 1 d . . . . .
O3 O 0.7948(6) 0.4556(5) 1.0184(4) 0.107(2) Uani 1 1 d . . . . .
O18 O 0.5991(5) 0.0226(4) 0.4226(3) 0.0675(11) Uani 1 1 d . . . . .
O17 O 0.4504(6) -0.1747(4) 0.0617(4) 0.0879(15) Uani 1 1 d . . . . .
O16 O 0.6882(5) 0.2063(4) 0.2026(4) 0.0737(11) Uani 1 1 d . . . . .
O21 O 0.1506(4) 0.3894(3) 0.6148(3) 0.0561(9) Uani 1 1 d . . . . .
N1 N 0.2393(4) 0.1403(4) 0.1364(3) 0.0389(8) Uani 1 1 d . . . . .
N2 N 0.3166(4) 0.2650(3) 0.3531(3) 0.0334(8) Uani 1 1 d . . . . .
N3 N 0.3594(4) 0.3234(3) 0.4705(3) 0.0349(8) Uani 1 1 d . . . . .
N4 N 0.7047(6) 0.5158(5) 0.9869(3) 0.0602(12) Uani 1 1 d . . . . .
C2 C 0.1583(5) 0.2402(4) 0.1874(4) 0.0393(10) Uani 1 1 d . . . . .
C3 C 0.0453(6) 0.2768(5) 0.1254(5) 0.0576(14) Uani 1 1 d . . . . .
H3 H -0.0131 0.3423 0.1613 0.069 Uiso 1 1 calc R U . . .
C4 C 0.0212(7) 0.2145(6) 0.0100(5) 0.0727(19) Uani 1 1 d . . . . .
H4 H -0.0518 0.2398 -0.0329 0.087 Uiso 1 1 calc R U . . .
C5 C 0.1032(7) 0.1166(6) -0.0413(5) 0.0676(17) Uani 1 1 d . . . . .
H5 H 0.0861 0.0733 -0.1193 0.081 Uiso 1 1 calc R U . . .
C6 C 0.2125(6) 0.0815(5) 0.0235(4) 0.0513(13) Uani 1 1 d . . . . .
H6 H 0.2697 0.0148 -0.0123 0.062 Uiso 1 1 calc R U . . .
C7 C 0.2014(5) 0.3068(4) 0.3111(4) 0.0378(10) Uani 1 1 d . . . . .
C8 C 0.5094(5) 0.3433(4) 0.5137(4) 0.0349(9) Uani 1 1 d . . . . .
C9 C 0.5449(5) 0.3863(4) 0.6397(3) 0.0341(9) Uani 1 1 d . . . . .
C10 C 0.4957(5) 0.4976(4) 0.7140(4) 0.0398(10) Uani 1 1 d . . . . .
H10 H 0.4286 0.5438 0.6873 0.048 Uiso 1 1 calc R U . . .
C11 C 0.5474(6) 0.5398(4) 0.8290(4) 0.0443(11) Uani 1 1 d . . . . .
H11 H 0.5160 0.6146 0.8803 0.053 Uiso 1 1 calc R U . . .
C12 C 0.6460(6) 0.4680(4) 0.8647(4) 0.0428(11) Uani 1 1 d . . . . .
C13 C 0.6911(6) 0.3548(5) 0.7939(4) 0.0479(12) Uani 1 1 d . . . . .
H13 H 0.7545 0.3070 0.8217 0.057 Uiso 1 1 calc R U . . .
C14 C 0.6400(6) 0.3130(4) 0.6797(4) 0.0455(11) Uani 1 1 d . . . . .
H14 H 0.6689 0.2362 0.6295 0.055 Uiso 1 1 calc R U . . .
C15 C 0.1171(6) 0.4150(5) 0.3749(5) 0.0557(14) Uani 1 1 d . . . . .
H15A H 0.0368 0.4265 0.3241 0.083 Uiso 1 1 calc R U . . .
H15B H 0.0741 0.3942 0.4312 0.083 Uiso 1 1 calc R U . . .
H15C H 0.1857 0.4945 0.4106 0.083 Uiso 1 1 calc R U . . .
C18 C 0.5234(5) 0.0444(4) 0.3550(4) 0.0427(11) Uani 1 1 d . . . . .
C16 C 0.5757(6) 0.1635(5) 0.2179(4) 0.0454(11) Uani 1 1 d . . . . .
C17 C 0.4317(6) -0.0778(5) 0.1324(4) 0.0512(12) Uani 1 1 d . . . . .
C21 C -0.0513(7) 0.1799(5) 0.5223(5) 0.0647(15) Uani 1 1 d . . . . .
H21B H -0.1244 0.2213 0.4906 0.097 Uiso 1 1 calc R U . . .
H21C H -0.1035 0.1127 0.5387 0.097 Uiso 1 1 calc R U . . .
H21A H 0.0161 0.1416 0.4694 0.097 Uiso 1 1 calc R U . . .
C22 C 0.1833(7) 0.1958(6) 0.6797(6) 0.0754(18) Uani 1 1 d . . . . .
H22A H 0.2366 0.1571 0.6173 0.113 Uiso 1 1 calc R U . . .
H22C H 0.1267 0.1280 0.6927 0.113 Uiso 1 1 calc R U . . .
H22B H 0.2553 0.2467 0.7459 0.113 Uiso 1 1 calc R U . . .
HN2 H 0.2901 0.3319 0.5198 0.050 Uiso 1 1 d . U . . .


_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 C16 1.898(5) . ?
Re1 C17 1.900(5) . ?
Re1 C18 1.913(4) . ?
Re1 N1 2.157(3) . ?
Re1 N2 2.201(3) . ?
Re1 Cl1 2.4877(12) . ?
S1 O21 1.499(4) . ?
S1 C22 1.773(5) . ?
S1 C21 1.781(5) . ?
O1 C8 1.220(5) . ?
O2 N4 1.211(6) . ?
O3 N4 1.205(6) . ?
O18 C18 1.150(5) . ?
O17 C17 1.156(6) . ?
O16 C16 1.154(6) . ?
N1 C6 1.344(6) . ?
N1 C2 1.358(6) . ?
N2 C7 1.295(5) . ?
N2 N3 1.403(4) . ?
N3 C8 1.354(6) . ?
N3 HN2 0.926(4) . ?
N4 C12 1.482(6) . ?
C2 C3 1.390(6) . ?
C2 C7 1.479(6) . ?
C3 C4 1.374(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.350(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C15 1.483(6) . ?
C8 C9 1.506(6) . ?
C9 C10 1.383(6) . ?
C9 C14 1.397(6) . ?
C10 C11 1.392(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.376(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.365(7) . ?
C13 C14 1.382(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 H21A 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22C 0.9600 . ?
C22 H22B 0.9600 . ?

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
C16 Re1 C17 88.6(2) . . ?
C16 Re1 C18 88.5(2) . . ?
C17 Re1 C18 89.30(19) . . ?
C16 Re1 N1 95.75(17) . . ?
C17 Re1 N1 96.91(17) . . ?
C18 Re1 N1 172.55(16) . . ?
C16 Re1 N2 97.01(17) . . ?
C17 Re1 N2 169.06(17) . . ?
C18 Re1 N2 100.18(15) . . ?
N1 Re1 N2 73.26(13) . . ?
C16 Re1 Cl1 177.53(14) . . ?
C17 Re1 Cl1 93.19(17) . . ?
C18 Re1 Cl1 89.85(16) . . ?
N1 Re1 Cl1 85.70(10) . . ?
N2 Re1 Cl1 81.47(10) . . ?
O21 S1 C22 105.7(3) . . ?
O21 S1 C21 106.4(3) . . ?
C22 S1 C21 98.2(3) . . ?
C6 N1 C2 118.2(4) . . ?
C6 N1 Re1 124.6(3) . . ?
C2 N1 Re1 117.1(3) . . ?
C7 N2 N3 116.5(3) . . ?
C7 N2 Re1 118.2(3) . . ?
N3 N2 Re1 123.9(2) . . ?
C8 N3 N2 118.6(4) . . ?
C8 N3 HN2 117.4(3) . . ?
N2 N3 HN2 122.5(4) . . ?
O3 N4 O2 123.4(5) . . ?
O3 N4 C12 118.4(5) . . ?
O2 N4 C12 118.2(5) . . ?
N1 C2 C3 121.2(4) . . ?
N1 C2 C7 115.4(3) . . ?
C3 C2 C7 123.5(4) . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 120.1(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.2(5) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
N1 C6 C5 122.3(5) . . ?
N1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
N2 C7 C2 114.5(4) . . ?
N2 C7 C15 126.0(4) . . ?
C2 C7 C15 119.4(4) . . ?
O1 C8 N3 124.2(4) . . ?
O1 C8 C9 120.4(4) . . ?
N3 C8 C9 115.5(4) . . ?
C10 C9 C14 120.5(4) . . ?
C10 C9 C8 122.7(4) . . ?
C14 C9 C8 116.7(4) . . ?
C9 C10 C11 119.5(4) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 118.3(4) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C13 C12 C11 123.4(4) . . ?
C13 C12 N4 118.5(4) . . ?
C11 C12 N4 118.1(4) . . ?
C12 C13 C14 118.2(4) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C13 C14 C9 120.0(4) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O18 C18 Re1 179.1(4) . . ?
O16 C16 Re1 176.1(4) . . ?
O17 C17 Re1 177.8(4) . . ?
S1 C21 H21B 109.5 . . ?
S1 C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S1 C21 H21A 109.5 . . ?
H21B C21 H21A 109.5 . . ?
H21C C21 H21A 109.5 . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
S1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22C C22 H22B 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 HN2 O21 0.926(4) 1.829(3) 2.734(5) 165.3(2) .

_refine_diff_density_max         0.662
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.142

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RePh
_database_code_depnum_ccdc_archive 'CCDC 1040434'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_formula_sum            'C17 H13 Cl N3 O4 Re'
_chemical_formula_weight         544.95

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   12.6872(2)
_cell_length_b                   9.5720(2)
_cell_length_c                   14.9830(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.300(2)
_cell_angle_gamma                90
_cell_volume                     1800.51(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16328
_cell_measurement_theta_min      1.9645
_cell_measurement_theta_max      32.9392

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    6.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53371
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4186
_diffrn_reflns_number            39210
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.968
_diffrn_reflns_theta_max         33.014
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6375
_reflns_number_gt                5218
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
ORTEP-3 for windows, version 2.02 (Farrugia, 1997)
;
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²] 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         6375
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0615
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_restrained_S_all      1.211
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.77238(2) 0.79414(2) 0.37965(2) 0.02845(4) Uani 1 1 d . . . . .
Cl1 Cl 0.86286(7) 1.02396(8) 0.37487(6) 0.0503(2) Uani 1 1 d . . . . .
O1 O 0.7938(2) 0.6274(2) 0.58918(15) 0.0539(6) Uani 1 1 d . . . . .
O17 O 0.59950(19) 0.8738(3) 0.22414(15) 0.0524(6) Uani 1 1 d . . . . .
O16 O 0.6752(2) 0.5052(3) 0.39278(19) 0.0637(7) Uani 1 1 d . . . . .
O18 O 0.6259(2) 0.9036(4) 0.50913(18) 0.0761(9) Uani 1 1 d . . . . .
N1 N 0.8899(2) 0.7231(2) 0.29870(15) 0.0304(5) Uani 1 1 d . . . . .
N2 N 0.91573(19) 0.7442(3) 0.47374(15) 0.0313(5) Uani 1 1 d . . . . .
N3 N 0.9259(2) 0.7742(3) 0.56664(16) 0.0362(5) Uani 1 1 d . . . . .
HN3 H 0.9763 0.8280 0.5909 0.043 Uiso 1 1 calc R U . . .
C2 C 0.9889(2) 0.6923(3) 0.34348(18) 0.0311(5) Uani 1 1 d . . . . .
C3 C 1.0717(3) 0.6550(4) 0.2982(2) 0.0451(7) Uani 1 1 d . . . . .
H3 H 1.1383 0.6338 0.3300 0.054 Uiso 1 1 calc R U . . .
C4 C 1.0550(3) 0.6493(4) 0.2050(2) 0.0514(8) Uani 1 1 d . . . . .
H4 H 1.1105 0.6268 0.1733 0.062 Uiso 1 1 calc R U . . .
C5 C 0.9551(3) 0.6774(4) 0.1600(2) 0.0461(8) Uani 1 1 d . . . . .
H5 H 0.9419 0.6719 0.0974 0.055 Uiso 1 1 calc R U . . .
C6 C 0.8747(3) 0.7140(3) 0.20845(19) 0.0372(6) Uani 1 1 d . . . . .
H6 H 0.8074 0.7330 0.1773 0.045 Uiso 1 1 calc R U . . .
C7 C 1.0002(2) 0.7045(3) 0.44276(19) 0.0318(5) Uani 1 1 d . . . . .
C8 C 0.8571(3) 0.7188(3) 0.6177(2) 0.0361(6) Uani 1 1 d . . . . .
C9 C 0.8655(2) 0.7728(3) 0.7120(2) 0.0377(6) Uani 1 1 d . . . . .
C10 C 0.9049(3) 0.9038(4) 0.7372(2) 0.0568(9) Uani 1 1 d . . . . .
H10 H 0.9267 0.9641 0.6948 0.068 Uiso 1 1 calc R U . . .
C11 C 0.9115(4) 0.9441(5) 0.8278(3) 0.0711(12) Uani 1 1 d . . . . .
H11 H 0.9368 1.0327 0.8449 0.085 Uiso 1 1 calc R U . . .
C12 C 0.8822(4) 0.8578(5) 0.8903(2) 0.0668(11) Uani 1 1 d . . . . .
H12 H 0.8888 0.8857 0.9503 0.080 Uiso 1 1 calc R U . . .
C13 C 0.8424(5) 0.7280(5) 0.8653(3) 0.0722(14) Uani 1 1 d . . . . .
H13 H 0.8227 0.6675 0.9085 0.087 Uiso 1 1 calc R U . . .
C14 C 0.8317(4) 0.6874(4) 0.7762(2) 0.0538(9) Uani 1 1 d . . . . .
H14 H 0.8014 0.6012 0.7593 0.065 Uiso 1 1 calc R U . . .
C15 C 1.1037(3) 0.6690(4) 0.4985(2) 0.0461(8) Uani 1 1 d . . . . .
H15B H 1.1542 0.6424 0.4597 0.069 Uiso 1 1 calc R U . . .
H15A H 1.1299 0.7489 0.5335 0.069 Uiso 1 1 calc R U . . .
H15C H 1.0935 0.5929 0.5381 0.069 Uiso 1 1 calc R U . . .
C17 C 0.6636(2) 0.8429(3) 0.28295(19) 0.0350(6) Uani 1 1 d . . . . .
C16 C 0.7109(3) 0.6130(3) 0.3872(2) 0.0411(6) Uani 1 1 d . . . . .
C18 C 0.6813(3) 0.8620(4) 0.4611(2) 0.0433(7) 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
Re1 C17 1.909(3) . ?
Re1 C18 1.912(3) . ?
Re1 C16 1.911(3) . ?
Re1 N1 2.163(2) . ?
Re1 N2 2.187(2) . ?
Re1 Cl1 2.4872(8) . ?
O1 C8 1.223(4) . ?
O17 C17 1.148(3) . ?
O16 C16 1.135(4) . ?
O18 C18 1.147(4) . ?
N1 C6 1.341(4) . ?
N1 C2 1.368(4) . ?
N2 C7 1.285(4) . ?
N2 N3 1.409(3) . ?
N3 C8 1.350(4) . ?
N3 HN3 0.8600 . ?
C2 C3 1.378(4) . ?
C2 C7 1.478(4) . ?
C3 C4 1.382(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C15 1.490(4) . ?
C8 C9 1.493(4) . ?
C9 C14 1.378(5) . ?
C9 C10 1.382(5) . ?
C10 C11 1.401(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.341(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.378(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15B 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15C 0.9600 . ?

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
C17 Re1 C18 87.93(13) . . ?
C17 Re1 C16 90.57(13) . . ?
C18 Re1 C16 88.92(14) . . ?
C17 Re1 N1 97.63(11) . . ?
C18 Re1 N1 173.73(11) . . ?
C16 Re1 N1 93.90(11) . . ?
C17 Re1 N2 170.22(11) . . ?
C18 Re1 N2 100.72(11) . . ?
C16 Re1 N2 94.13(11) . . ?
N1 Re1 N2 73.51(9) . . ?
C17 Re1 Cl1 92.77(9) . . ?
C18 Re1 Cl1 92.40(11) . . ?
C16 Re1 Cl1 176.45(10) . . ?
N1 Re1 Cl1 84.46(6) . . ?
N2 Re1 Cl1 82.39(7) . . ?
C6 N1 C2 118.0(3) . . ?
C6 N1 Re1 125.1(2) . . ?
C2 N1 Re1 116.82(18) . . ?
C7 N2 N3 117.1(2) . . ?
C7 N2 Re1 119.40(18) . . ?
N3 N2 Re1 122.78(18) . . ?
C8 N3 N2 120.4(2) . . ?
C8 N3 HN3 119.8 . . ?
N2 N3 HN3 119.8 . . ?
N1 C2 C3 121.7(3) . . ?
N1 C2 C7 115.2(2) . . ?
C3 C2 C7 123.1(3) . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N1 C6 C5 122.5(3) . . ?
N1 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
N2 C7 C2 115.0(2) . . ?
N2 C7 C15 125.3(3) . . ?
C2 C7 C15 119.7(3) . . ?
O1 C8 N3 121.9(3) . . ?
O1 C8 C9 122.2(3) . . ?
N3 C8 C9 115.9(3) . . ?
C14 C9 C10 118.9(3) . . ?
C14 C9 C8 118.0(3) . . ?
C10 C9 C8 123.1(3) . . ?
C9 C10 C11 118.9(4) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 121.5(4) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 119.7(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.0(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 120.8(4) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
O17 C17 Re1 178.7(3) . . ?
O16 C16 Re1 179.1(3) . . ?
O18 C18 Re1 179.2(3) . . ?

_refine_diff_density_max         0.923
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.250

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Re_pCl
_database_code_depnum_ccdc_archive 'CCDC 1040435'
_audit_update_record             
;
2016-05-09 deposited with the CCDC.
2016-06-15 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C19 H18 Cl2 N3 O5 Re S'
_chemical_formula_sum            'C19 H18 Cl2 N3 O5 Re S'
_chemical_formula_weight         657.52
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7687(4)
_cell_length_b                   11.1002(5)
_cell_length_c                   12.9282(5)
_cell_angle_alpha                113.002(4)
_cell_angle_beta                 97.163(4)
_cell_angle_gamma                93.603(4)
_cell_volume                     1140.66(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    19793
_cell_measurement_theta_min      2.0041
_cell_measurement_theta_max      32.8104
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             636
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.688
_exptl_absorpt_correction_T_min  0.55543
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_number            35574
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         32.88
_diffrn_reflns_theta_full        30.44
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.932
_reflns_number_total             7953
_reflns_number_gt                7050
_reflns_threshold_expression     >2sigma(I)
_diffrn_measurement_method       'ω scans'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0195P)²+0.0000P] 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_number_reflns         7953
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0508
_refine_ls_wR_factor_gt          0.0478
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.635
_refine_diff_density_min         -1.558
_refine_diff_density_rms         0.149

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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 7.231 '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'

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 0.399853(10) 0.083144(8) 0.247274(7) 0.02450(3) Uani 1 1 d . . .
Cl1 Cl 0.16647(7) -0.01559(6) 0.29026(5) 0.03109(12) Uani 1 1 d . . .
Cl2 Cl 0.72704(11) 0.52976(9) 1.01974(6) 0.0633(2) Uani 1 1 d . . .
S1 S 0.93394(8) 0.69819(6) 0.34098(6) 0.03757(14) Uani 1 1 d . . .
O1 O 0.62018(19) 0.32848(16) 0.46031(13) 0.0310(3) Uani 1 1 d . . .
O2 O 0.6046(2) 0.02801(19) 0.42974(17) 0.0479(5) Uani 1 1 d . . .
O3 O 0.4582(3) -0.1792(2) 0.06701(18) 0.0639(7) Uani 1 1 d . . .
O5 O 0.6932(2) 0.2057(2) 0.20397(18) 0.0523(5) Uani 1 1 d . . .
O21 O 0.8413(2) 0.60321(16) 0.37324(17) 0.0437(5) Uani 1 1 d . . .
N1 N 0.2391(2) 0.1399(2) 0.13907(16) 0.0318(4) Uani 1 1 d . . .
N2 N 0.3193(2) 0.26718(17) 0.35805(15) 0.0241(4) Uani 1 1 d . . .
N3 N 0.3652(2) 0.32641(17) 0.47587(15) 0.0263(4) Uani 1 1 d . . .
HN3 H 0.2976 0.3498 0.5205 0.032 Uiso 1 1 calc R . .
C2 C 0.1568(3) 0.2376(2) 0.1910(2) 0.0334(5) Uani 1 1 d . . .
C3 C 0.0419(3) 0.2742(3) 0.1293(3) 0.0480(7) Uani 1 1 d . . .
H3 H -0.0163 0.3407 0.166 0.058 Uiso 1 1 calc R . .
C4 C 0.0155(4) 0.2092(4) 0.0112(3) 0.0611(10) Uani 1 1 d . . .
H4 H -0.0617 0.2314 -0.0319 0.073 Uiso 1 1 calc R . .
C5 C 0.1029(4) 0.1130(4) -0.0410(3) 0.0568(9) Uani 1 1 d . . .
H5 H 0.0878 0.0707 -0.12 0.068 Uiso 1 1 calc R . .
C6 C 0.2134(4) 0.0791(3) 0.0241(2) 0.0449(7) Uani 1 1 d . . .
H6 H 0.2722 0.0126 -0.0117 0.054 Uiso 1 1 calc R . .
C7 C 0.2008(3) 0.3060(2) 0.3157(2) 0.0296(5) Uani 1 1 d . . .
C8 C 0.5183(3) 0.3466(2) 0.51880(18) 0.0252(4) Uani 1 1 d . . .
C9 C 0.5553(3) 0.3913(2) 0.64560(18) 0.0245(4) Uani 1 1 d . . .
C10 C 0.6512(3) 0.3191(2) 0.6858(2) 0.0337(5) Uani 1 1 d . . .
H10 H 0.6817 0.2424 0.6348 0.04 Uiso 1 1 calc R . .
C11 C 0.7019(3) 0.3605(3) 0.8016(2) 0.0396(6) Uani 1 1 d . . .
H11 H 0.7645 0.3115 0.8292 0.047 Uiso 1 1 calc R . .
C12 C 0.6574(3) 0.4761(3) 0.8749(2) 0.0383(6) Uani 1 1 d . . .
C13 C 0.5603(3) 0.5476(2) 0.8376(2) 0.0371(6) Uani 1 1 d . . .
H13 H 0.5298 0.6239 0.8892 0.045 Uiso 1 1 calc R . .
C14 C 0.5074(3) 0.5047(2) 0.7213(2) 0.0302(5) Uani 1 1 d . . .
H14 H 0.4405 0.5518 0.6946 0.036 Uiso 1 1 calc R . .
C15 C 0.1137(3) 0.4133(2) 0.3808(3) 0.0433(7) Uani 1 1 d . . .
H15A H 0.1707 0.4616 0.4561 0.065 Uiso 1 1 calc R . .
H15C H 0.0144 0.3761 0.3857 0.065 Uiso 1 1 calc R . .
H15B H 0.0996 0.4717 0.3428 0.065 Uiso 1 1 calc R . .
C16 C 0.5810(3) 0.1628(2) 0.2202(2) 0.0343(5) Uani 1 1 d . . .
C17 C 0.4359(3) -0.0809(2) 0.1360(2) 0.0384(6) Uani 1 1 d . . .
C18 C 0.5280(3) 0.0478(2) 0.3608(2) 0.0311(5) Uani 1 1 d . . .
C21 C 1.0423(3) 0.8159(3) 0.4708(2) 0.0451(7) Uani 1 1 d . . .
H21A H 0.9738 0.8516 0.5247 0.068 Uiso 1 1 calc R . .
H21B H 1.0939 0.8858 0.457 0.068 Uiso 1 1 calc R . .
H21C H 1.1178 0.774 0.5009 0.068 Uiso 1 1 calc R . .
C22 C 0.8013(4) 0.8017(3) 0.3149(3) 0.0545(8) Uani 1 1 d . . .
H22A H 0.7247 0.7503 0.2498 0.082 Uiso 1 1 calc R . .
H22B H 0.8561 0.8699 0.3008 0.082 Uiso 1 1 calc R . .
H22C H 0.7515 0.8409 0.3803 0.082 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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.
;
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 C17 1.904(2) . ?
Re1 C16 1.905(3) . ?
Re1 C18 1.915(2) . ?
Re1 N1 2.156(2) . ?
Re1 N2 2.2069(18) . ?
Re1 Cl1 2.4851(6) . ?
Cl2 C12 1.742(2) . ?
S1 O21 1.5055(19) . ?
S1 C22 1.778(3) . ?
S1 C21 1.778(3) . ?
O1 C8 1.217(3) . ?
O2 C18 1.146(3) . ?
O3 C17 1.155(3) . ?
O5 C16 1.145(3) . ?
N1 C2 1.341(3) . ?
N1 C6 1.353(3) . ?
N2 C7 1.290(3) . ?
N2 N3 1.395(2) . ?
N3 C8 1.356(3) . ?
N3 H3 0.8600 . ?
C2 C3 1.386(3) . ?
C2 C7 1.475(3) . ?
C3 C4 1.391(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.361(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.371(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C15 1.484(3) . ?
C8 C9 1.500(3) . ?
C9 C10 1.386(3) . ?
C9 C14 1.388(3) . ?
C10 C11 1.385(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.367(4) . ?
C13 C14 1.393(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15C 0.9600 . ?
C15 H15B 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

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
C17 Re1 C16 88.34(11) . . ?
C17 Re1 C18 89.00(11) . . ?
C16 Re1 C18 88.45(11) . . ?
C17 Re1 N1 98.32(10) . . ?
C16 Re1 N1 95.47(10) . . ?
C18 Re1 N1 171.77(9) . . ?
C17 Re1 N2 170.27(9) . . ?
C16 Re1 N2 96.98(9) . . ?
C18 Re1 N2 99.25(8) . . ?
N1 Re1 N2 73.13(7) . . ?
C17 Re1 Cl1 93.30(8) . . ?
C16 Re1 Cl1 177.86(7) . . ?
C18 Re1 Cl1 90.20(8) . . ?
N1 Re1 Cl1 85.67(6) . . ?
N2 Re1 Cl1 81.61(5) . . ?
O21 S1 C22 105.72(14) . . ?
O21 S1 C21 105.62(13) . . ?
C22 S1 C21 98.02(15) . . ?
C2 N1 C6 119.4(2) . . ?
C2 N1 Re1 116.84(15) . . ?
C6 N1 Re1 123.7(2) . . ?
C7 N2 N3 117.40(19) . . ?
C7 N2 Re1 117.54(15) . . ?
N3 N2 Re1 123.43(13) . . ?
C8 N3 N2 118.87(18) . . ?
C8 N3 H3 120.6 . . ?
N2 N3 H3 120.6 . . ?
N1 C2 C3 121.2(3) . . ?
N1 C2 C7 116.0(2) . . ?
C3 C2 C7 122.8(3) . . ?
C2 C3 C4 118.6(3) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
N1 C6 C5 121.7(3) . . ?
N1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
N2 C7 C2 114.6(2) . . ?
N2 C7 C15 125.6(2) . . ?
C2 C7 C15 119.8(2) . . ?
O1 C8 N3 123.6(2) . . ?
O1 C8 C9 121.4(2) . . ?
N3 C8 C9 115.07(19) . . ?
C10 C9 C14 120.2(2) . . ?
C10 C9 C8 116.79(19) . . ?
C14 C9 C8 122.9(2) . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 118.4(2) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C13 C12 C11 122.3(2) . . ?
C13 C12 Cl2 119.8(2) . . ?
C11 C12 Cl2 117.9(2) . . ?
C12 C13 C14 119.2(2) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C9 C14 C13 119.5(2) . . ?
C9 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
O5 C16 Re1 176.8(2) . . ?
O3 C17 Re1 178.6(2) . . ?
O2 C18 Re1 179.2(2) . . ?
S1 C21 H21A 109.5 . . ?
S1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
S1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

