# 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__PhenaquoReCO3triflate
_database_code_depnum_ccdc_archive 'CCDC 1050098'
_audit_update_record             
;
2015-02-17 deposited with the CCDC.
2016-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C15 H10 N2 O4 Re), (C F3 O3 S), (C4 H8 O)0.5 '
_chemical_formula_sum            'C36 H28 F6 N4 O15 Re2 S2'
_chemical_formula_weight         1307.16

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'
F F 0.0171 0.0103 '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           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   10.8439(11)
_cell_length_b                   10.9199(11)
_cell_length_c                   12.5692(12)
_cell_angle_alpha                79.521(6)
_cell_angle_beta                 65.587(6)
_cell_angle_gamma                62.424(6)
_cell_volume                     1201.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6867
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      24.82

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             628
_exptl_absorpt_coefficient_mu    5.209
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_process_details   'SADABS, Bruker'

_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            9223
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4702
_reflns_number_gt                4121
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_structure_solution    'SHELXS (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 1999)'
_computing_publication_material  'SHELXTL-NT (Bruker, 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)+(0.0912P)²+1.8646P] 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         4702
_refine_ls_number_parameters     324
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1448
_refine_ls_wR_factor_gt          0.1388
_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
Re1 Re 0.72693(4) 0.70614(3) 0.74186(2) 0.04415(15) Uani 1 1 d . . .
N1 N 0.6745(8) 0.6594(7) 0.6108(6) 0.0467(16) Uani 1 1 d . . .
N2 N 0.5334(9) 0.8918(7) 0.7337(6) 0.0505(18) Uani 1 1 d . . .
C1 C 0.7447(12) 0.5433(10) 0.5495(9) 0.060(2) Uani 1 1 d . . .
H1 H 0.8274 0.4725 0.5628 0.072 Uiso 1 1 calc R . .
C2 C 0.7040(15) 0.5198(12) 0.4675(9) 0.075(3) Uani 1 1 d . . .
H2 H 0.7592 0.4367 0.4260 0.091 Uiso 1 1 calc R . .
C3 C 0.5791(14) 0.6228(12) 0.4482(8) 0.069(3) Uani 1 1 d . . .
H3 H 0.5486 0.6091 0.3940 0.083 Uiso 1 1 calc R . .
C4 C 0.5000(12) 0.7458(11) 0.5101(8) 0.057(2) Uani 1 1 d . . .
C5 C 0.3690(13) 0.8596(13) 0.4983(9) 0.068(3) Uani 1 1 d . . .
H5 H 0.3331 0.8531 0.4450 0.081 Uiso 1 1 calc R . .
C6 C 0.2980(12) 0.9740(13) 0.5622(10) 0.071(3) Uani 1 1 d . . .
H6 H 0.2132 1.0456 0.5526 0.086 Uiso 1 1 calc R . .
C7 C 0.3472(10) 0.9902(10) 0.6441(8) 0.056(2) Uani 1 1 d . . .
C8 C 0.2754(12) 1.1117(10) 0.7160(10) 0.073(3) Uani 1 1 d . . .
H8 H 0.1878 1.1852 0.7123 0.087 Uiso 1 1 calc R . .
C9 C 0.3347(14) 1.1188(11) 0.7882(10) 0.079(3) Uani 1 1 d . . .
H9 H 0.2903 1.1987 0.8321 0.095 Uiso 1 1 calc R . .
C10 C 0.4637(13) 1.0062(9) 0.7979(9) 0.063(3) Uani 1 1 d . . .
H10 H 0.5012 1.0119 0.8504 0.075 Uiso 1 1 calc R . .
C11 C 0.4766(10) 0.8845(8) 0.6568(7) 0.0457(18) Uani 1 1 d . . .
C12 C 0.5525(9) 0.7600(8) 0.5913(7) 0.0436(17) Uani 1 1 d . . .
O1 O 0.5486(9) 0.6468(8) 0.8551(6) 0.0627(17) Uani 1 1 d D . .
H1W H 0.581(8) 0.5606(16) 0.868(6) 0.025(18) Uiso 1 1 d D . .
H2W H 0.534(13) 0.678(11) 0.919(5) 0.07(3) Uiso 1 1 d D . .
C13 C 0.8713(12) 0.7661(9) 0.6362(8) 0.053(2) Uani 1 1 d . . .
O2 O 0.9645(10) 0.7980(9) 0.5722(7) 0.082(2) Uani 1 1 d . . .
C14 C 0.8839(12) 0.5312(11) 0.7433(9) 0.060(2) Uani 1 1 d . . .
O3 O 0.9927(10) 0.4266(8) 0.7336(9) 0.090(3) Uani 1 1 d . . .
C15 C 0.7458(14) 0.7626(12) 0.8696(9) 0.067(3) Uani 1 1 d . . .
O4 O 0.7556(12) 0.7972(12) 0.9427(7) 0.103(3) Uani 1 1 d . . .
S1 S 0.3695(4) 0.7293(3) 0.1704(2) 0.0685(7) Uani 1 1 d . . .
O5 O 0.418(2) 0.712(2) 0.2552(18) 0.235(12) Uani 1 1 d . . .
O6 O 0.3607(16) 0.6200(11) 0.1335(14) 0.142(5) Uani 1 1 d . . .
O7 O 0.4378(18) 0.7847(17) 0.0671(14) 0.195(7) Uani 1 1 d . . .
C16 C 0.183(2) 0.8559(16) 0.2229(15) 0.094(4) Uani 1 1 d . . .
F1 F 0.1038(17) 0.818(3) 0.3176(17) 0.262(12) Uani 1 1 d . . .
F2 F 0.1667(18) 0.9687(12) 0.2514(15) 0.206(7) Uani 1 1 d . . .
F3 F 0.1171(18) 0.8851(15) 0.1562(17) 0.234(9) Uani 1 1 d . . .
O8 O 0.839(3) 0.375(2) 0.2183(15) 0.124(9) Uani 0.50 1 d P . .
C17 C 0.849(4) 0.371(4) 0.040(2) 0.125(14) Uani 0.50 1 d P . .
H17A H 0.7636 0.4142 0.0168 0.149 Uiso 0.50 1 calc PR . .
H17B H 0.9390 0.3625 -0.0274 0.149 Uiso 0.50 1 calc PR . .
C18 C 0.864(3) 0.237(3) 0.093(3) 0.104(11) Uani 0.50 1 d P . .
H18A H 0.7948 0.2094 0.0857 0.124 Uiso 0.50 1 calc PR . .
H18B H 0.9659 0.1658 0.0591 0.124 Uiso 0.50 1 calc PR . .
C19 C 0.827(4) 0.266(4) 0.208(2) 0.110(11) Uani 0.50 1 d P . .
H19A H 0.7246 0.2788 0.2534 0.132 Uiso 0.50 1 calc PR . .
H19B H 0.8924 0.1875 0.2397 0.132 Uiso 0.50 1 calc PR . .
C20 C 0.827(4) 0.452(3) 0.133(3) 0.098(9) Uani 0.50 1 d P . .
H20A H 0.9014 0.4883 0.1059 0.117 Uiso 0.50 1 calc PR . .
H20B H 0.7279 0.5297 0.1563 0.117 Uiso 0.50 1 calc PR . .


_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 C14 1.884(10) . y
Re1 C13 1.886(11) . y
Re1 C15 1.935(11) . y
Re1 N1 2.156(7) . y
Re1 N2 2.165(7) . y
Re1 O1 2.176(7) . y
N1 C1 1.326(11) . ?
N1 C12 1.357(11) . ?
N2 C10 1.331(11) . ?
N2 C11 1.374(11) . ?
C1 C2 1.378(14) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(16) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(15) . ?
C3 H3 0.9300 . ?
C4 C12 1.418(12) . ?
C4 C5 1.435(15) . ?
C5 C6 1.327(16) . ?
C5 H5 0.9300 . ?
C6 C7 1.409(15) . ?
C6 H6 0.9300 . ?
C7 C11 1.394(12) . ?
C7 C8 1.443(15) . ?
C8 C9 1.340(17) . ?
C8 H8 0.9300 . ?
C9 C10 1.406(15) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.418(12) . ?
O1 H1W 0.85 . ?
O1 H2W 0.85 . ?
C13 O2 1.158(13) . ?
C14 O3 1.181(13) . ?
C15 O4 1.115(13) . ?
S1 O5 1.320(13) . ?
S1 O7 1.390(15) . ?
S1 O6 1.411(11) . ?
S1 C16 1.755(17) . ?
C16 F3 1.226(18) . ?
C16 F2 1.258(17) . ?
C16 F1 1.28(2) . ?
O8 C20 1.25(3) . ?
O8 C19 1.29(3) . ?
C17 C18 1.46(4) . ?
C17 C20 1.47(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.39(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?

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
C14 Re1 C13 89.0(4) . . y
C14 Re1 C15 88.7(5) . . y
C13 Re1 C15 88.9(4) . . y
C14 Re1 N1 97.3(4) . . y
C13 Re1 N1 95.7(3) . . y
C15 Re1 N1 172.4(4) . . y
C14 Re1 N2 172.0(3) . . y
C13 Re1 N2 95.7(3) . . y
C15 Re1 N2 97.8(4) . . y
N1 Re1 N2 75.8(3) . . y
C14 Re1 O1 94.8(4) . . y
C13 Re1 O1 175.1(3) . . y
C15 Re1 O1 94.3(4) . . y
N1 Re1 O1 80.7(3) . . y
N2 Re1 O1 80.2(3) . . y
C1 N1 C12 116.5(8) . . ?
C1 N1 Re1 127.8(6) . . ?
C12 N1 Re1 115.7(5) . . ?
C10 N2 C11 118.7(8) . . ?
C10 N2 Re1 126.7(7) . . ?
C11 N2 Re1 114.6(5) . . ?
N1 C1 C2 124.8(10) . . ?
N1 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
C1 C2 C3 118.5(10) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.6(9) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C12 117.4(9) . . ?
C3 C4 C5 124.8(9) . . ?
C12 C4 C5 117.9(9) . . ?
C6 C5 C4 121.2(9) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 122.1(9) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C11 C7 C6 119.2(9) . . ?
C11 C7 C8 116.0(9) . . ?
C6 C7 C8 124.8(9) . . ?
C9 C8 C7 120.0(9) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.5(10) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 121.6(10) . . ?
N2 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
N2 C11 C7 123.2(8) . . ?
N2 C11 C12 117.0(7) . . ?
C7 C11 C12 119.7(8) . . ?
N1 C12 C4 123.3(8) . . ?
N1 C12 C11 116.8(7) . . ?
C4 C12 C11 119.9(8) . . ?
Re1 O1 H1W 113(5) . . ?
Re1 O1 H2W 97(8) . . ?
H1W O1 H2W 101(9) . . ?
O2 C13 Re1 177.2(9) . . ?
O3 C14 Re1 172.5(9) . . ?
O4 C15 Re1 178.9(12) . . ?
O5 S1 O7 116.5(16) . . ?
O5 S1 O6 121.1(13) . . ?
O7 S1 O6 104.3(10) . . ?
O5 S1 C16 105.1(9) . . ?
O7 S1 C16 103.7(9) . . ?
O6 S1 C16 104.1(8) . . ?
F3 C16 F2 106.1(17) . . ?
F3 C16 F1 106(2) . . ?
F2 C16 F1 103.2(18) . . ?
F3 C16 S1 115.0(13) . . ?
F2 C16 S1 114.6(14) . . ?
F1 C16 S1 111.1(14) . . ?
C20 O8 C19 110(2) . . ?
C18 C17 C20 104.2(19) . . ?
C18 C17 H17A 110.9 . . ?
C20 C17 H17A 110.9 . . ?
C18 C17 H17B 110.9 . . ?
C20 C17 H17B 110.9 . . ?
H17A C17 H17B 108.9 . . ?
C19 C18 C17 100(2) . . ?
C19 C18 H18A 111.7 . . ?
C17 C18 H18A 111.7 . . ?
C19 C18 H18B 111.7 . . ?
C17 C18 H18B 111.7 . . ?
H18A C18 H18B 109.5 . . ?
O8 C19 C18 113(2) . . ?
O8 C19 H19A 109.1 . . ?
C18 C19 H19A 109.1 . . ?
O8 C19 H19B 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
O8 C20 C17 108(2) . . ?
O8 C20 H20A 110.1 . . ?
C17 C20 H20A 110.1 . . ?
O8 C20 H20B 110.1 . . ?
C17 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?

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
O1 H2W O6 0.85 2.74 3.281(18) 123 1_556
O1 H2W O7 0.85 2.00 2.818(19) 162 1_556
O1 H1W O6 0.85 1.77 2.606(13) 166 2_666

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.716
_refine_diff_density_min         -2.037
_refine_diff_density_rms         0.182
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform/Heptane'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_aquo-CH2Cl2
_database_code_depnum_ccdc_archive 'CCDC 1403913'
_audit_update_record             
;
2015-05-29 deposited with the CCDC.
2016-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
'triluoromethenesulfonate of aquobromotricarbonylrhenium(I)'
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H10 N2 O4 Re, C F3 O3 S, C H2 Cl2 '
_chemical_formula_sum            'C17 H12 Cl2 F3 N2 O7 Re S'
_chemical_formula_weight         702.46

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'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 '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'

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 -1.00 1.00 0.1380
2.00 1.00 -1.00 0.2160
0.00 -1.00 1.00 0.0400
0.00 1.00 -1.00 0.0150
0.00 0.00 1.00 0.0660
0.00 0.00 -1.00 0.0030

_cell_length_a                   8.9613(15)
_cell_length_b                   10.9689(19)
_cell_length_c                   11.7044(19)
_cell_angle_alpha                94.367(4)
_cell_angle_beta                 97.337(4)
_cell_angle_gamma                94.165(4)
_cell_volume                     1133.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4928
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      23.99

_exptl_crystal_description       plate
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_min          0.08
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_max          0.54
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_exptl_absorpt_coefficient_mu    5.753
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.3858
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_process_details   'SADABS, Bruker'

_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            8865
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4436
_reflns_number_gt                3763
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0395P)²+0.8822P] 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         4436
_refine_ls_number_parameters     306
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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
Re2 Re 0.12698(3) 0.30637(2) 0.25620(2) 0.04091(11) Uani 1 1 d . . .
S1 S 0.9151(2) 0.24178(16) 0.84425(16) 0.0520(4) Uani 1 1 d . . .
N1 N 0.3218(6) 0.4396(5) 0.2972(4) 0.0407(12) Uani 1 1 d . . .
N2 N 0.2860(6) 0.2423(4) 0.1436(4) 0.0406(12) Uani 1 1 d . . .
O13 O -0.0939(6) 0.4298(6) 0.3993(5) 0.0825(18) Uani 1 1 d . . .
O14 O -0.1306(7) 0.1104(6) 0.1638(5) 0.0832(18) Uani 1 1 d . . .
O15 O 0.2176(8) 0.1555(6) 0.4570(6) 0.096(2) Uani 1 1 d . . .
C13 C -0.0090(8) 0.3838(6) 0.3474(6) 0.0502(17) Uani 1 1 d . . .
C14 C -0.0340(8) 0.1847(7) 0.1984(6) 0.0543(18) Uani 1 1 d . . .
O1 O 0.0777(6) 0.4224(4) 0.1140(4) 0.0581(13) Uani 1 1 d D . .
H1W H 0.064(6) 0.392(5) 0.0441(15) 0.029(15) Uiso 1 1 d D . .
H2W H 0.090(8) 0.4994(10) 0.132(6) 0.05(2) Uiso 1 1 d D . .
C11 C 0.4090(7) 0.3223(5) 0.1437(5) 0.0402(14) Uani 1 1 d . . .
C12 C 0.4295(7) 0.4276(6) 0.2253(5) 0.0411(14) Uani 1 1 d . . .
C1 C 0.3411(8) 0.5347(6) 0.3784(6) 0.0548(18) Uani 1 1 d . . .
H1 H 0.2688 0.5440 0.4280 0.066 Uiso 1 1 calc R . .
C5 C 0.6615(9) 0.4905(8) 0.1526(7) 0.069(2) Uani 1 1 d . . .
H5 H 0.7448 0.5466 0.1541 0.082 Uiso 1 1 calc R . .
C10 C 0.2676(8) 0.1432(6) 0.0691(6) 0.0507(17) Uani 1 1 d . . .
H10 H 0.1841 0.0878 0.0694 0.061 Uiso 1 1 calc R . .
C4 C 0.5573(8) 0.5102(6) 0.2332(6) 0.0511(17) Uani 1 1 d . . .
C2 C 0.4659(9) 0.6195(7) 0.3903(7) 0.066(2) Uani 1 1 d . . .
H2 H 0.4763 0.6838 0.4480 0.079 Uiso 1 1 calc R . .
C7 C 0.5156(8) 0.3047(7) 0.0684(6) 0.0554(18) Uani 1 1 d . . .
C9 C 0.3676(9) 0.1188(7) -0.0092(7) 0.061(2) Uani 1 1 d . . .
H9 H 0.3503 0.0484 -0.0603 0.073 Uiso 1 1 calc R . .
C6 C 0.6419(9) 0.3925(8) 0.0746(7) 0.069(2) Uani 1 1 d . . .
H6 H 0.7122 0.3819 0.0235 0.083 Uiso 1 1 calc R . .
C3 C 0.5735(9) 0.6097(7) 0.3184(7) 0.067(2) Uani 1 1 d . . .
H3 H 0.6559 0.6677 0.3255 0.080 Uiso 1 1 calc R . .
C8 C 0.4916(9) 0.1985(7) -0.0110(7) 0.067(2) Uani 1 1 d . . .
H8 H 0.5591 0.1834 -0.0635 0.080 Uiso 1 1 calc R . .
F1 F 1.0071(9) 0.2991(7) 0.6534(5) 0.132(2) Uani 1 1 d . . .
C15 C 0.1825(9) 0.2120(7) 0.3798(6) 0.0585(19) Uani 1 1 d . . .
O2 O 0.7989(10) 0.3185(10) 0.8261(7) 0.157(4) Uani 1 1 d . . .
O3 O 0.8880(13) 0.1336(6) 0.8916(8) 0.149(4) Uani 1 1 d . . .
F3 F 1.0919(12) 0.1471(9) 0.7127(8) 0.195(5) Uani 1 1 d . . .
C16 C 0.9725(11) 0.2064(8) 0.7053(8) 0.074(2) Uani 1 1 d . . .
O4 O 1.0444(10) 0.3104(9) 0.9026(6) 0.155(4) Uani 1 1 d . . .
F2 F 0.8675(12) 0.1439(12) 0.6382(7) 0.235(6) Uani 1 1 d . . .
Cl2 Cl 0.3625(4) 0.8010(3) 0.6425(3) 0.1087(9) Uani 1 1 d . . .
Cl1 Cl 0.5071(4) 1.0451(3) 0.6895(3) 0.1331(12) Uani 1 1 d . . .
C18 C 0.3536(12) 0.9526(9) 0.6209(10) 0.094(3) Uani 1 1 d . . .
H18A H 0.2630 0.9804 0.6481 0.113 Uiso 1 1 calc R . .
H18B H 0.3452 0.9615 0.5385 0.113 Uiso 1 1 calc R . .


_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
Re2 C15 1.880(8) . y
Re2 C14 1.911(7) . y
Re2 C13 1.920(7) . y
Re2 N1 2.173(5) . y
Re2 N2 2.178(5) . y
Re2 O1 2.191(5) . y
S1 O3 1.367(6) . ?
S1 O2 1.392(8) . ?
S1 O4 1.403(7) . ?
S1 C16 1.791(9) . ?
N1 C1 1.342(8) . ?
N1 C12 1.367(8) . ?
N2 C10 1.328(8) . ?
N2 C11 1.357(8) . ?
O13 C13 1.154(8) . ?
O14 C14 1.156(8) . ?
O15 C15 1.157(9) . ?
O1 H1W 0.8500 . ?
O1 H2W 0.8500 . ?
C11 C7 1.394(9) . ?
C11 C12 1.427(8) . ?
C12 C4 1.397(9) . ?
C1 C2 1.387(10) . ?
C1 H1 0.9300 . ?
C5 C6 1.342(11) . ?
C5 C4 1.425(10) . ?
C5 H5 0.9300 . ?
C10 C9 1.386(10) . ?
C10 H10 0.9300 . ?
C4 C3 1.408(10) . ?
C2 C3 1.363(11) . ?
C2 H2 0.9300 . ?
C7 C8 1.419(10) . ?
C7 C6 1.423(10) . ?
C9 C8 1.367(10) . ?
C9 H9 0.9300 . ?
C6 H6 0.9300 . ?
C3 H3 0.9300 . ?
C8 H8 0.9300 . ?
F1 C16 1.262(10) . ?
F3 C16 1.288(11) . ?
C16 F2 1.269(11) . ?
Cl2 C18 1.708(9) . ?
Cl1 C18 1.720(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?

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
C15 Re2 C14 89.6(3) . . y
C15 Re2 C13 88.7(3) . . y
C14 Re2 C13 88.2(3) . . y
C15 Re2 N1 94.9(3) . . y
C14 Re2 N1 171.5(2) . . y
C13 Re2 N1 99.2(2) . . y
C15 Re2 N2 97.6(3) . . y
C14 Re2 N2 96.2(2) . . y
C13 Re2 N2 172.3(2) . . y
N1 Re2 N2 76.01(18) . . y
C15 Re2 O1 176.2(3) . . y
C14 Re2 O1 94.0(3) . . y
C13 Re2 O1 92.9(3) . . y
N1 Re2 O1 81.41(19) . . y
N2 Re2 O1 80.6(2) . . y
O3 S1 O2 119.1(6) . . ?
O3 S1 O4 111.9(7) . . ?
O2 S1 O4 109.2(7) . . ?
O3 S1 C16 107.7(4) . . ?
O2 S1 C16 105.9(5) . . ?
O4 S1 C16 101.3(4) . . ?
C1 N1 C12 118.1(6) . . ?
C1 N1 Re2 127.3(5) . . ?
C12 N1 Re2 114.5(4) . . ?
C10 N2 C11 118.4(6) . . ?
C10 N2 Re2 127.4(4) . . ?
C11 N2 Re2 113.7(4) . . ?
O13 C13 Re2 178.0(6) . . ?
O14 C14 Re2 179.4(8) . . ?
Re2 O1 H1W 121 . . ?
Re2 O1 H2W 116 . . ?
H1W O1 H2W 122 . . ?
N2 C11 C7 122.6(6) . . ?
N2 C11 C12 118.2(5) . . ?
C7 C11 C12 119.2(6) . . ?
N1 C12 C4 122.6(6) . . ?
N1 C12 C11 116.6(5) . . ?
C4 C12 C11 120.8(6) . . ?
N1 C1 C2 121.9(7) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C6 C5 C4 121.3(7) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
N2 C10 C9 122.8(7) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C12 C4 C3 118.0(6) . . ?
C12 C4 C5 118.1(6) . . ?
C3 C4 C5 123.9(7) . . ?
C3 C2 C1 120.8(7) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C11 C7 C8 117.5(6) . . ?
C11 C7 C6 119.1(6) . . ?
C8 C7 C6 123.4(7) . . ?
C8 C9 C10 119.7(7) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C5 C6 C7 121.4(7) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C2 C3 C4 118.7(7) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C9 C8 C7 118.9(7) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
O15 C15 Re2 178.9(7) . . ?
F2 C16 F1 105.9(10) . . ?
F2 C16 F3 109.2(10) . . ?
F1 C16 F3 104.4(9) . . ?
F2 C16 S1 110.8(7) . . ?
F1 C16 S1 114.4(6) . . ?
F3 C16 S1 111.8(7) . . ?
Cl2 C18 Cl1 113.8(6) . . ?
Cl2 C18 H18A 108.8 . . ?
Cl1 C18 H18A 108.8 . . ?
Cl2 C18 H18B 108.8 . . ?
Cl1 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?

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
O1 H1W O4 0.8500 1.803 2.648(8) 173 1_454

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.434
_refine_diff_density_min         -1.506
_refine_diff_density_rms         0.129
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane'
_chemical_properties_physical    Luminescent
_exptl_crystal_preparation       Luminescent
