# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_mxm102
_database_code_depnum_ccdc_archive 'CCDC 1419756'
_audit_update_record             
;
2015-08-20 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;

_audit_creation_date             2013-11-08T09:50:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C18 H14 Cl3 N2 O4 Re S'
_chemical_formula_moiety         'C17 H12 Cl N2 O4 Re S, C H2 Cl2'
_chemical_formula_weight         646.92

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-p 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.1763(5)
_cell_length_b                   20.8369(4)
_cell_length_c                   10.3782(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.147(4)
_cell_angle_gamma                90
_cell_volume                     2065.97(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20072
_cell_measurement_theta_min      2.888
_cell_measurement_theta_max      33.334

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

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    2.08
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0247
-1 0 0 0.0231
0 -1 0 0.0375
0 1 0 0.0243
0 0 0 0.0403
0 0 0 0.0566
0 1 0 0.0452

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    6.399
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
  CrysAlisPro, Agilent Technologies,
Analytical numeric absorption correction using a multifaceted crystal
               model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_exptl_absorpt_correction_T_min  0.538
_exptl_absorpt_correction_T_max  0.775

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.0009
_diffrn_orient_matrix_ub_11      0.0483516
_diffrn_orient_matrix_ub_12      0.0247206
_diffrn_orient_matrix_ub_13      0.0014393
_diffrn_orient_matrix_ub_21      0.056253
_diffrn_orient_matrix_ub_22      -0.0210593
_diffrn_orient_matrix_ub_23      0.0331437
_diffrn_orient_matrix_ub_31      0.0010865
_diffrn_orient_matrix_ub_32      -0.0102237
_diffrn_orient_matrix_ub_33      -0.0648316
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_number            56790
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         33
_diffrn_reflns_theta_full        33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             7775
_reflns_number_gt                6686
_reflns_threshold_expression     I>2σ(I)

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

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_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 > 2σ(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.

The dichloromethane solvent molecule was modelled as being disordered over two
sets of sites with occupancies refined to 0.907(2) and its complement. The
geometries of the minor component were restrained to ideal values.
;
_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)+(0.0246P)²+3.1368P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7775
_refine_ls_number_parameters     279
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.071
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   1.11
_refine_ls_restrained_S_all      1.11
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.743
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.156

#----------------------------------------------------------------------------#
#                   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 0.811276(14) 0.380117(6) 0.357859(13) 0.01724(4) Uani 1 1 d . . .
Cl1 Cl 0.90770(9) 0.46296(4) 0.24163(8) 0.02151(16) Uani 1 1 d . . .
C101 C 0.9757(4) 0.37872(16) 0.5208(4) 0.0236(7) Uani 1 1 d . . .
O101 O 1.0718(3) 0.37797(13) 0.6206(3) 0.0317(6) Uani 1 1 d . . .
C102 C 0.7285(4) 0.31876(16) 0.4418(4) 0.0242(7) Uani 1 1 d . . .
O102 O 0.6796(3) 0.28049(13) 0.4913(3) 0.0351(7) Uani 1 1 d . . .
C103 C 0.8878(4) 0.31049(17) 0.2850(4) 0.0246(7) Uani 1 1 d . . .
O103 O 0.9320(3) 0.26887(13) 0.2395(3) 0.0351(7) Uani 1 1 d . . .
N11 N 0.6182(3) 0.39252(12) 0.1841(3) 0.0167(5) Uani 1 1 d . . .
C12 C 0.5392(3) 0.44410(14) 0.1924(3) 0.0163(6) Uani 1 1 d . . .
C13 C 0.4121(3) 0.46002(15) 0.0899(3) 0.0167(6) Uani 1 1 d . . .
C14 C 0.3644(4) 0.41937(16) -0.0269(3) 0.0198(6) Uani 1 1 d . . .
H14 H 0.279 0.4282 -0.0991 0.024 Uiso 1 1 calc R . .
C15 C 0.4434(4) 0.36752(16) -0.0336(3) 0.0211(7) Uani 1 1 d . . .
H15 H 0.4129 0.3398 -0.1108 0.025 Uiso 1 1 calc R . .
C16 C 0.5695(4) 0.35510(16) 0.0735(3) 0.0196(6) Uani 1 1 d . . .
H16 H 0.6225 0.3185 0.067 0.024 Uiso 1 1 calc R . .
C17 C 0.3381(4) 0.51564(15) 0.1053(3) 0.0186(6) Uani 1 1 d . . .
H17 H 0.2521 0.5261 0.0354 0.022 Uiso 1 1 calc R . .
N21 N 0.7113(3) 0.46361(12) 0.4115(3) 0.0165(5) Uani 1 1 d . . .
C22 C 0.5899(3) 0.48335(15) 0.3130(3) 0.0162(6) Uani 1 1 d . . .
C23 C 0.5163(4) 0.53845(15) 0.3267(3) 0.0189(6) Uani 1 1 d . . .
C24 C 0.5748(4) 0.57446(16) 0.4490(4) 0.0225(7) Uani 1 1 d . . .
H24 H 0.5297 0.6124 0.463 0.027 Uiso 1 1 calc R . .
C25 C 0.6966(4) 0.55449(17) 0.5471(4) 0.0250(7) Uani 1 1 d . . .
H25 H 0.7359 0.5783 0.6295 0.03 Uiso 1 1 calc R . .
C26 C 0.7627(4) 0.49883(17) 0.5254(4) 0.0234(7) Uani 1 1 d . . .
H26 H 0.8472 0.4856 0.5941 0.028 Uiso 1 1 calc R . .
C27 C 0.3871(4) 0.55439(15) 0.2172(3) 0.0188(6) Uani 1 1 d . . .
S1 S 0.30512(10) 0.62619(4) 0.24071(9) 0.02532(18) Uani 1 1 d . . .
C1 C 0.1582(4) 0.63362(16) 0.0818(4) 0.0228(7) Uani 1 1 d . . .
H1A H 0.1275 0.679 0.0696 0.027 Uiso 1 1 calc R . .
H1B H 0.1894 0.622 0.0044 0.027 Uiso 1 1 calc R . .
C2 C 0.0344(4) 0.59172(19) 0.0763(4) 0.0289(8) Uani 1 1 d . . .
H2A H 0.066 0.5468 0.097 0.035 Uiso 1 1 calc R . .
H2B H -0.004 0.6062 0.1471 0.035 Uiso 1 1 calc R . .
O3 O -0.0722(3) 0.59468(15) -0.0551(3) 0.0345(6) Uani 1 1 d . . .
H3 H -0.0434 0.5773 -0.1134 0.052 Uiso 1 1 calc R . .
C10 C 0.7809(5) 0.7297(2) 0.8430(5) 0.0351(11) Uani 0.907(2) 1 d P A 1
H10A H 0.8227 0.7611 0.7968 0.042 Uiso 0.907(2) 1 calc PR A 1
H10B H 0.8464 0.6932 0.8744 0.042 Uiso 0.907(2) 1 calc PR A 1
Cl2 Cl 0.7529(2) 0.76614(9) 0.98487(17) 0.0711(7) Uani 0.907(2) 1 d P A 1
Cl3 Cl 0.61941(15) 0.70248(7) 0.72789(13) 0.0459(3) Uani 0.907(2) 1 d P A 1
C20 C 0.743(3) 0.717(2) 0.844(3) 0.0351(11) Uani 0.093(2) 1 d PD A 2
H20A H 0.7929 0.7311 0.7826 0.042 Uiso 0.093(2) 1 calc PR A 2
H20B H 0.7258 0.6702 0.8334 0.042 Uiso 0.093(2) 1 calc PR A 2
Cl4 Cl 0.8357(12) 0.7373(5) 1.0153(12) 0.034(3) Uani 0.093(2) 1 d PD A 2
Cl5 Cl 0.5867(13) 0.7592(6) 0.8117(12) 0.0459(3) Uani 0.093(2) 1 d PD A 2



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C102 1.899(4) . ?
Re1 C103 1.921(4) . ?
Re1 C101 1.926(4) . ?
Re1 N11 2.176(3) . ?
Re1 N21 2.183(3) . ?
Re1 Cl1 2.4926(8) . ?
C101 O101 1.154(5) . ?
C102 O102 1.151(4) . ?
C103 O103 1.151(4) . ?
N11 C16 1.334(4) . ?
N11 C12 1.363(4) . ?
C12 C13 1.402(5) . ?
C12 C22 1.434(4) . ?
C13 C17 1.421(4) . ?
C13 C14 1.420(4) . ?
C14 C15 1.362(5) . ?
C14 H14 0.95 . ?
C15 C16 1.402(5) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C17 C27 1.360(4) . ?
C17 H17 0.95 . ?
N21 C26 1.335(4) . ?
N21 C22 1.368(4) . ?
C22 C23 1.405(4) . ?
C23 C24 1.417(5) . ?
C23 C27 1.449(5) . ?
C24 C25 1.369(5) . ?
C24 H24 0.95 . ?
C25 C26 1.398(5) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C27 S1 1.771(3) . ?
S1 C1 1.811(4) . ?
C1 C2 1.518(5) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 O3 1.421(5) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
O3 H3 0.84 . ?
C10 Cl3 1.760(5) . ?
C10 Cl2 1.764(5) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C20 Cl5 1.74(2) . ?
C20 Cl4 1.75(2) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?

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
C102 Re1 C103 88.63(15) . . ?
C102 Re1 C101 88.61(16) . . ?
C103 Re1 C101 89.25(15) . . ?
C102 Re1 N11 92.49(13) . . ?
C103 Re1 N11 97.82(13) . . ?
C101 Re1 N11 172.86(12) . . ?
C102 Re1 N21 95.74(13) . . ?
C103 Re1 N21 172.13(13) . . ?
C101 Re1 N21 97.38(12) . . ?
N11 Re1 N21 75.49(10) . . ?
C102 Re1 Cl1 177.05(12) . . ?
C103 Re1 Cl1 92.98(11) . . ?
C101 Re1 Cl1 93.87(11) . . ?
N11 Re1 Cl1 84.85(7) . . ?
N21 Re1 Cl1 82.38(7) . . ?
O101 C101 Re1 178.1(3) . . ?
O102 C102 Re1 178.4(3) . . ?
O103 C103 Re1 179.0(4) . . ?
C16 N11 C12 117.6(3) . . ?
C16 N11 Re1 127.3(2) . . ?
C12 N11 Re1 115.2(2) . . ?
N11 C12 C13 123.3(3) . . ?
N11 C12 C22 117.5(3) . . ?
C13 C12 C22 119.2(3) . . ?
C12 C13 C17 119.6(3) . . ?
C12 C13 C14 117.5(3) . . ?
C17 C13 C14 122.9(3) . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120 . . ?
C16 C15 H15 120 . . ?
N11 C16 C15 122.8(3) . . ?
N11 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C27 C17 C13 121.8(3) . . ?
C27 C17 H17 119.1 . . ?
C13 C17 H17 119.1 . . ?
C26 N21 C22 118.3(3) . . ?
C26 N21 Re1 126.1(2) . . ?
C22 N21 Re1 115.4(2) . . ?
N21 C22 C23 123.1(3) . . ?
N21 C22 C12 116.2(3) . . ?
C23 C22 C12 120.7(3) . . ?
C22 C23 C24 116.7(3) . . ?
C22 C23 C27 118.6(3) . . ?
C24 C23 C27 124.7(3) . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120 . . ?
C23 C24 H24 120 . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
N21 C26 C25 122.4(3) . . ?
N21 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
C17 C27 C23 120.0(3) . . ?
C17 C27 S1 124.6(3) . . ?
C23 C27 S1 115.4(2) . . ?
C27 S1 C1 103.13(16) . . ?
C2 C1 S1 113.5(3) . . ?
C2 C1 H1A 108.9 . . ?
S1 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
S1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
O3 C2 C1 111.1(3) . . ?
O3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
O3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108 . . ?
C2 O3 H3 109.5 . . ?
Cl3 C10 Cl2 108.9(3) . . ?
Cl3 C10 H10A 109.9 . . ?
Cl2 C10 H10A 109.9 . . ?
Cl3 C10 H10B 109.9 . . ?
Cl2 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
Cl5 C20 Cl4 102.2(13) . . ?
Cl5 C20 H20A 111.3 . . ?
Cl4 C20 H20A 111.3 . . ?
Cl5 C20 H20B 111.3 . . ?
Cl4 C20 H20B 111.3 . . ?
H20A C20 H20B 109.2 . . ?

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
O3 H3 Cl1 0.84 2.38 3.198(3) 165.9 3_665



#===END_exptl_crystal_recrystallization_method 'Vapour diffusion'
_exptl_crystal_recrystallization_method 'Vapour diffusion'
####################################################################### 
# 
# 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_mxm98
_database_code_depnum_ccdc_archive 'CCDC 1419757'
_audit_update_record             
;
2015-08-20 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;

_audit_creation_date             2013-10-16T12:35:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C22 H20 Cl N2 O7 Re S'
_chemical_formula_moiety         'C22 H20 Cl N2 O7 Re S'
_chemical_formula_weight         678.11

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

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

_cell_length_a                   11.5291(11)
_cell_length_b                   13.1863(12)
_cell_length_c                   16.323(2)
_cell_angle_alpha                90.450(8)
_cell_angle_beta                 92.944(8)
_cell_angle_gamma                110.770(9)
_cell_volume                     2316.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10050
_cell_measurement_theta_min      3.5799
_cell_measurement_theta_max      67.2592

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

_exptl_crystal_description       needle
_exptl_crystal_colour            light_yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.015
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1320
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0354
0 0 1 0.0062
0 2 -1 0.0124
0 -2 1 0.0046
1 0 0 0.1023
-1 0 0 0.1166

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    12.585
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
    CrysAlisPro, Agilent Technologies,
Analytical numeric absorption correction using a multifaceted crystal
               model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_T_max  0.808

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      -0.1129095
_diffrn_orient_matrix_ub_12      -0.0154726
_diffrn_orient_matrix_ub_13      -0.0599432
_diffrn_orient_matrix_ub_21      -0.0568851
_diffrn_orient_matrix_ub_22      0.0516226
_diffrn_orient_matrix_ub_23      0.0642902
_diffrn_orient_matrix_ub_31      0.0670495
_diffrn_orient_matrix_ub_32      0.112653
_diffrn_orient_matrix_ub_33      -0.0348643
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_number            23868
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.59
_diffrn_reflns_theta_max         67.36
_diffrn_reflns_theta_full        67.36
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_reflns_number_total             8213
_reflns_number_gt                6698
_reflns_threshold_expression     I>2σ(I)

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

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_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 > 2σ(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)+(0.0824P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8213
_refine_ls_number_parameters     615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1229
_refine_ls_wR_factor_gt          0.1131
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.64
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.238

#----------------------------------------------------------------------------#
#                   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 0.0181 0.0091 '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 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 '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 0.96273(2) 0.653902(18) 0.355140(15) 0.02576(11) Uani 1 1 d . . .
Cl1 Cl 0.94939(13) 0.70646(12) 0.20997(9) 0.0304(3) Uani 1 1 d . . .
C101 C 1.1276(6) 0.6479(5) 0.3508(4) 0.0277(12) Uani 1 1 d . . .
O101 O 1.2254(4) 0.6454(4) 0.3517(3) 0.0363(10) Uani 1 1 d . . .
C102 C 0.9669(6) 0.6169(5) 0.4698(4) 0.0282(12) Uani 1 1 d . . .
O102 O 0.9703(5) 0.5936(4) 0.5352(3) 0.0387(11) Uani 1 1 d . . .
C103 C 0.8991(6) 0.5025(5) 0.3217(4) 0.0299(13) Uani 1 1 d . . .
O103 O 0.8620(5) 0.4150(4) 0.2989(3) 0.0407(11) Uani 1 1 d . . .
N111 N 0.7873(5) 0.6819(4) 0.3629(3) 0.0269(10) Uani 1 1 d . . .
C112 C 0.7997(6) 0.7883(5) 0.3725(3) 0.0248(11) Uani 1 1 d . . .
C113 C 0.6976(6) 0.8227(5) 0.3761(3) 0.0247(11) Uani 1 1 d . . .
C114 C 0.5787(6) 0.7433(5) 0.3690(4) 0.0287(12) Uani 1 1 d . . .
H114 H 0.5071 0.7631 0.3691 0.034 Uiso 1 1 calc R . .
C115 C 0.5668(6) 0.6360(5) 0.3619(4) 0.0305(13) Uani 1 1 d . . .
H115 H 0.4867 0.5808 0.3589 0.037 Uiso 1 1 calc R . .
C116 C 0.6734(6) 0.6080(5) 0.3589(4) 0.0289(13) Uani 1 1 d . . .
H116 H 0.6636 0.5336 0.354 0.035 Uiso 1 1 calc R . .
C117 C 0.7184(6) 0.9366(5) 0.3849(4) 0.0260(12) Uani 1 1 d . . .
H117 H 0.6496 0.9599 0.3877 0.031 Uiso 1 1 calc R . .
N121 N 1.0166(5) 0.8269(4) 0.3777(3) 0.0247(10) Uani 1 1 d . . .
C122 C 0.9235(5) 0.8659(5) 0.3801(3) 0.0247(12) Uani 1 1 d . . .
C123 C 0.9426(6) 0.9779(5) 0.3882(4) 0.0260(12) Uani 1 1 d . . .
C124 C 1.0678(6) 1.0496(5) 0.3942(4) 0.0289(12) Uani 1 1 d . . .
H124 H 1.0861 1.1256 0.3997 0.035 Uiso 1 1 calc R . .
C125 C 1.1626(6) 1.0102(5) 0.3921(4) 0.0317(13) Uani 1 1 d . . .
H125 H 1.2466 1.0583 0.3962 0.038 Uiso 1 1 calc R . .
C126 C 1.1339(6) 0.8971(5) 0.3839(4) 0.0289(12) Uani 1 1 d . . .
H126 H 1.1999 0.87 0.3826 0.035 Uiso 1 1 calc R . .
C127 C 0.8355(6) 1.0107(5) 0.3893(4) 0.0283(13) Uani 1 1 d . . .
S1 S 0.87122(14) 1.15293(11) 0.39427(10) 0.0320(3) Uani 1 1 d . . .
C11 C 0.7213(6) 1.1678(5) 0.3823(4) 0.0328(13) Uani 1 1 d . . .
H11A H 0.7312 1.2374 0.3556 0.039 Uiso 1 1 calc R . .
H11B H 0.6652 1.1084 0.3458 0.039 Uiso 1 1 calc R . .
C12 C 0.6621(6) 1.1657(5) 0.4638(4) 0.0351(14) Uani 1 1 d . . .
H12A H 0.6457 1.0944 0.4891 0.042 Uiso 1 1 calc R . .
H12B H 0.7191 1.2225 0.5018 0.042 Uiso 1 1 calc R . .
O13 O 0.5468(4) 1.1849(3) 0.4491(3) 0.0327(10) Uani 1 1 d . . .
C14 C 0.5550(7) 1.2883(5) 0.4386(4) 0.0325(14) Uani 1 1 d . . .
O14 O 0.6499(5) 1.3648(4) 0.4431(3) 0.0423(11) Uani 1 1 d . . .
C15 C 0.4263(6) 1.2894(5) 0.4187(4) 0.0328(13) Uani 1 1 d . . .
H15A H 0.3974 1.2601 0.3623 0.039 Uiso 1 1 calc R . .
H15B H 0.3677 1.2435 0.4573 0.039 Uiso 1 1 calc R . .
O16 O 0.4303(4) 1.3983(3) 0.4254(3) 0.0362(10) Uani 1 1 d . . .
C17 C 0.3100(6) 1.4068(5) 0.4273(4) 0.0349(14) Uani 1 1 d . . .
H17A H 0.3192 1.4785 0.4514 0.042 Uiso 1 1 calc R . .
H17B H 0.2586 1.3506 0.4634 0.042 Uiso 1 1 calc R . .
C18 C 0.2437(6) 1.3940(5) 0.3446(4) 0.0341(14) Uani 1 1 d . . .
H18A H 0.1716 1.4178 0.3475 0.041 Uiso 1 1 calc R . .
H18B H 0.3003 1.4395 0.3048 0.041 Uiso 1 1 calc R . .
O18 O 0.2022(5) 1.2824(4) 0.3183(3) 0.0388(10) Uani 1 1 d . . .
C19 C 0.1278(7) 1.2629(6) 0.2410(5) 0.0441(17) Uani 1 1 d . . .
H19A H 0.0532 1.2808 0.2481 0.066 Uiso 1 1 calc R . .
H19B H 0.1033 1.1864 0.224 0.066 Uiso 1 1 calc R . .
H19C H 0.1767 1.3086 0.1988 0.066 Uiso 1 1 calc R . .
Re2 Re 0.59238(2) 0.006329(19) 0.815975(15) 0.02681(11) Uani 1 1 d . . .
Cl2 Cl 0.57585(13) 0.05639(11) 0.67077(9) 0.0290(3) Uani 1 1 d . . .
C201 C 0.7586(6) 0.0027(5) 0.8124(4) 0.0311(13) Uani 1 1 d . . .
O201 O 0.8567(4) 0.0025(4) 0.8137(3) 0.0388(11) Uani 1 1 d . . .
C202 C 0.5986(7) -0.0260(6) 0.9307(4) 0.0345(14) Uani 1 1 d . . .
O202 O 0.6043(6) -0.0482(5) 0.9964(3) 0.0518(13) Uani 1 1 d . . .
C203 C 0.5284(6) -0.1474(5) 0.7883(4) 0.0338(14) Uani 1 1 d . . .
O203 O 0.4885(5) -0.2365(4) 0.7712(3) 0.0461(12) Uani 1 1 d . . .
N211 N 0.4167(5) 0.0320(4) 0.8225(3) 0.0261(10) Uani 1 1 d . . .
C212 C 0.4270(6) 0.1382(5) 0.8305(3) 0.0257(12) Uani 1 1 d . . .
C213 C 0.3240(6) 0.1713(5) 0.8332(4) 0.0289(12) Uani 1 1 d . . .
C214 C 0.2056(6) 0.0904(5) 0.8266(4) 0.0314(13) Uani 1 1 d . . .
H214 H 0.1333 0.1092 0.8255 0.038 Uiso 1 1 calc R . .
C215 C 0.1955(6) -0.0158(5) 0.8219(4) 0.0310(13) Uani 1 1 d . . .
H215 H 0.116 -0.0718 0.8197 0.037 Uiso 1 1 calc R . .
C216 C 0.3038(6) -0.0418(5) 0.8202(4) 0.0301(13) Uani 1 1 d . . .
H216 H 0.2951 -0.1162 0.8172 0.036 Uiso 1 1 calc R . .
C217 C 0.3443(6) 0.2843(5) 0.8412(4) 0.0313(13) Uani 1 1 d . . .
H217 H 0.2747 0.3067 0.8422 0.038 Uiso 1 1 calc R . .
N221 N 0.6445(5) 0.1794(4) 0.8374(3) 0.0257(10) Uani 1 1 d . . .
C222 C 0.5505(6) 0.2172(5) 0.8383(4) 0.0257(12) Uani 1 1 d . . .
C223 C 0.5687(6) 0.3291(5) 0.8475(4) 0.0275(12) Uani 1 1 d . . .
C224 C 0.6933(6) 0.4014(5) 0.8547(4) 0.0330(13) Uani 1 1 d . . .
H224 H 0.7113 0.4773 0.8609 0.04 Uiso 1 1 calc R . .
C225 C 0.7875(6) 0.3620(5) 0.8529(4) 0.0334(14) Uani 1 1 d . . .
H225 H 0.8713 0.4104 0.8579 0.04 Uiso 1 1 calc R . .
C226 C 0.7612(6) 0.2499(5) 0.8436(4) 0.0319(13) Uani 1 1 d . . .
H226 H 0.8279 0.2238 0.8416 0.038 Uiso 1 1 calc R . .
C227 C 0.4614(6) 0.3611(5) 0.8475(4) 0.0290(12) Uani 1 1 d . . .
S2 S 0.49406(15) 0.50251(12) 0.85102(11) 0.0358(4) Uani 1 1 d . . .
C21 C 0.3443(6) 0.5168(5) 0.8491(4) 0.0355(14) Uani 1 1 d . . .
H21A H 0.351 0.5873 0.8252 0.043 Uiso 1 1 calc R . .
H21B H 0.2847 0.4586 0.8133 0.043 Uiso 1 1 calc R . .
C22 C 0.2945(7) 0.5110(6) 0.9344(4) 0.0385(15) Uani 1 1 d . . .
H22A H 0.28 0.4383 0.9568 0.046 Uiso 1 1 calc R . .
H22B H 0.3562 0.5655 0.9717 0.046 Uiso 1 1 calc R . .
O23 O 0.1790(5) 0.5319(4) 0.9294(3) 0.0418(11) Uani 1 1 d . . .
C24 C 0.1885(7) 0.6361(6) 0.9239(5) 0.0389(16) Uani 1 1 d . . .
O24 O 0.2829(5) 0.7123(4) 0.9321(4) 0.0499(13) Uani 1 1 d . . .
C25 C 0.0585(7) 0.6405(6) 0.9058(5) 0.0457(17) Uani 1 1 d . . .
H25A H 0.025 0.6048 0.8517 0.055 Uiso 1 1 calc R . .
H25B H 0.0028 0.5993 0.9478 0.055 Uiso 1 1 calc R . .
O26 O 0.0583(5) 0.7457(4) 0.9055(3) 0.0448(11) Uani 1 1 d . . .
C27 C 0.0508(8) 0.7909(7) 0.9844(5) 0.0475(18) Uani 1 1 d . . .
H27A H 0.1291 0.8518 0.9996 0.057 Uiso 1 1 calc R . .
H27B H 0.0381 0.7351 1.0266 0.057 Uiso 1 1 calc R . .
C28 C -0.0570(7) 0.8309(6) 0.9801(5) 0.0413(16) Uani 1 1 d . . .
H28A H -0.0548 0.8749 1.03 0.05 Uiso 1 1 calc R . .
H28B H -0.0523 0.8767 0.9317 0.05 Uiso 1 1 calc R . .
O28 O -0.1681(5) 0.7390(4) 0.9738(3) 0.0457(12) Uani 1 1 d . . .
C29 C -0.2725(7) 0.7664(6) 0.9539(5) 0.0460(17) Uani 1 1 d . . .
H29A H -0.2757 0.8219 0.9931 0.069 Uiso 1 1 calc R . .
H29B H -0.3478 0.7018 0.9563 0.069 Uiso 1 1 calc R . .
H29C H -0.2672 0.7948 0.8984 0.069 Uiso 1 1 calc R . .



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C103 1.930(6) . ?
Re1 C101 1.935(6) . ?
Re1 C102 1.941(6) . ?
Re1 N121 2.165(5) . ?
Re1 N111 2.191(5) . ?
Re1 Cl1 2.4866(15) . ?
C101 O101 1.139(8) . ?
C102 O102 1.115(8) . ?
C103 O103 1.130(8) . ?
N111 C116 1.326(8) . ?
N111 C112 1.367(8) . ?
C112 C113 1.407(9) . ?
C112 C122 1.429(9) . ?
C113 C114 1.398(9) . ?
C113 C117 1.439(8) . ?
C114 C115 1.376(9) . ?
C114 H114 0.95 . ?
C115 C116 1.406(9) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C117 C127 1.355(9) . ?
C117 H117 0.95 . ?
N121 C126 1.339(8) . ?
N121 C122 1.347(8) . ?
C122 C123 1.418(8) . ?
C123 C124 1.416(9) . ?
C123 C127 1.446(9) . ?
C124 C125 1.368(9) . ?
C124 H124 0.95 . ?
C125 C126 1.412(9) . ?
C125 H125 0.95 . ?
C126 H126 0.95 . ?
C127 S1 1.772(6) . ?
S1 C11 1.809(7) . ?
C11 C12 1.522(10) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 O13 1.448(8) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
O13 C14 1.347(8) . ?
C14 O14 1.194(9) . ?
C14 C15 1.508(10) . ?
C15 O16 1.423(7) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
O16 C17 1.432(8) . ?
C17 C18 1.494(10) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 O18 1.431(8) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
O18 C19 1.458(8) . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
Re2 C202 1.927(6) . ?
Re2 C203 1.936(7) . ?
Re2 C201 1.938(7) . ?
Re2 N221 2.164(5) . ?
Re2 N211 2.176(5) . ?
Re2 Cl2 2.4814(14) . ?
C201 O201 1.131(8) . ?
C202 O202 1.119(8) . ?
C203 O203 1.125(8) . ?
N211 C216 1.319(8) . ?
N211 C212 1.368(8) . ?
C212 C213 1.405(9) . ?
C212 C222 1.434(9) . ?
C213 C214 1.402(9) . ?
C213 C217 1.427(9) . ?
C214 C215 1.365(10) . ?
C214 H214 0.95 . ?
C215 C216 1.409(9) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C217 C227 1.369(9) . ?
C217 H217 0.95 . ?
N221 C226 1.335(9) . ?
N221 C222 1.345(8) . ?
C222 C223 1.421(9) . ?
C223 C224 1.412(9) . ?
C223 C227 1.442(9) . ?
C224 C225 1.361(10) . ?
C224 H224 0.95 . ?
C225 C226 1.404(10) . ?
C225 H225 0.95 . ?
C226 H226 0.95 . ?
C227 S2 1.766(6) . ?
S2 C21 1.801(7) . ?
C21 C22 1.525(10) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 O23 1.450(9) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
O23 C24 1.344(9) . ?
C24 O24 1.191(10) . ?
C24 C25 1.534(11) . ?
C25 O26 1.389(9) . ?
C25 H25A 0.99 . ?
C25 H25B 0.99 . ?
O26 C27 1.434(10) . ?
C27 C28 1.512(11) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C28 O28 1.415(10) . ?
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
O28 C29 1.399(9) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?

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
C103 Re1 C101 87.3(3) . . ?
C103 Re1 C102 91.2(3) . . ?
C101 Re1 C102 87.8(3) . . ?
C103 Re1 N121 171.5(2) . . ?
C101 Re1 N121 97.9(2) . . ?
C102 Re1 N121 95.7(2) . . ?
C103 Re1 N111 99.6(2) . . ?
C101 Re1 N111 173.1(2) . . ?
C102 Re1 N111 92.8(2) . . ?
N121 Re1 N111 75.12(19) . . ?
C103 Re1 Cl1 90.40(19) . . ?
C101 Re1 Cl1 95.00(18) . . ?
C102 Re1 Cl1 176.86(18) . . ?
N121 Re1 Cl1 82.50(13) . . ?
N111 Re1 Cl1 84.27(13) . . ?
O101 C101 Re1 177.1(6) . . ?
O102 C102 Re1 178.2(5) . . ?
O103 C103 Re1 177.3(6) . . ?
C116 N111 C112 117.9(5) . . ?
C116 N111 Re1 127.4(4) . . ?
C112 N111 Re1 114.7(4) . . ?
N111 C112 C113 123.0(5) . . ?
N111 C112 C122 116.9(5) . . ?
C113 C112 C122 120.1(5) . . ?
C114 C113 C112 117.7(5) . . ?
C114 C113 C117 122.7(6) . . ?
C112 C113 C117 119.7(5) . . ?
C115 C114 C113 119.0(6) . . ?
C115 C114 H114 120.5 . . ?
C113 C114 H114 120.5 . . ?
C114 C115 C116 119.9(6) . . ?
C114 C115 H115 120.1 . . ?
C116 C115 H115 120.1 . . ?
N111 C116 C115 122.4(6) . . ?
N111 C116 H116 118.8 . . ?
C115 C116 H116 118.8 . . ?
C127 C117 C113 120.4(6) . . ?
C127 C117 H117 119.8 . . ?
C113 C117 H117 119.8 . . ?
C126 N121 C122 118.6(5) . . ?
C126 N121 Re1 124.9(4) . . ?
C122 N121 Re1 116.3(4) . . ?
N121 C122 C123 123.6(5) . . ?
N121 C122 C112 116.8(5) . . ?
C123 C122 C112 119.6(5) . . ?
C124 C123 C122 116.1(5) . . ?
C124 C123 C127 125.0(5) . . ?
C122 C123 C127 118.8(5) . . ?
C125 C124 C123 120.4(5) . . ?
C125 C124 H124 119.8 . . ?
C123 C124 H124 119.8 . . ?
C124 C125 C126 119.2(6) . . ?
C124 C125 H125 120.4 . . ?
C126 C125 H125 120.4 . . ?
N121 C126 C125 122.1(6) . . ?
N121 C126 H126 119 . . ?
C125 C126 H126 119 . . ?
C117 C127 C123 121.3(5) . . ?
C117 C127 S1 124.1(5) . . ?
C123 C127 S1 114.6(4) . . ?
C127 S1 C11 104.0(3) . . ?
C12 C11 S1 112.5(5) . . ?
C12 C11 H11A 109.1 . . ?
S1 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
S1 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
O13 C12 C11 108.8(5) . . ?
O13 C12 H12A 109.9 . . ?
C11 C12 H12A 109.9 . . ?
O13 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C14 O13 C12 117.0(5) . . ?
O14 C14 O13 124.6(6) . . ?
O14 C14 C15 126.9(6) . . ?
O13 C14 C15 108.5(5) . . ?
O16 C15 C14 108.6(5) . . ?
O16 C15 H15A 110 . . ?
C14 C15 H15A 110 . . ?
O16 C15 H15B 110 . . ?
C14 C15 H15B 110 . . ?
H15A C15 H15B 108.3 . . ?
C15 O16 C17 113.5(5) . . ?
O16 C17 C18 113.6(5) . . ?
O16 C17 H17A 108.9 . . ?
C18 C17 H17A 108.9 . . ?
O16 C17 H17B 108.9 . . ?
C18 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
O18 C18 C17 109.1(5) . . ?
O18 C18 H18A 109.9 . . ?
C17 C18 H18A 109.9 . . ?
O18 C18 H18B 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C18 O18 C19 111.7(5) . . ?
O18 C19 H19A 109.5 . . ?
O18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C202 Re2 C203 89.9(3) . . ?
C202 Re2 C201 87.6(3) . . ?
C203 Re2 C201 88.2(3) . . ?
C202 Re2 N221 94.6(2) . . ?
C203 Re2 N221 172.9(2) . . ?
C201 Re2 N221 97.5(2) . . ?
C202 Re2 N211 93.0(2) . . ?
C203 Re2 N211 98.9(2) . . ?
C201 Re2 N211 172.9(2) . . ?
N221 Re2 N211 75.38(19) . . ?
C202 Re2 Cl2 175.9(2) . . ?
C203 Re2 Cl2 92.7(2) . . ?
C201 Re2 Cl2 95.69(18) . . ?
N221 Re2 Cl2 82.60(13) . . ?
N211 Re2 Cl2 83.46(13) . . ?
O201 C201 Re2 177.0(6) . . ?
O202 C202 Re2 176.9(6) . . ?
O203 C203 Re2 178.1(7) . . ?
C216 N211 C212 117.2(5) . . ?
C216 N211 Re2 127.9(4) . . ?
C212 N211 Re2 114.9(4) . . ?
N211 C212 C213 123.3(6) . . ?
N211 C212 C222 116.6(5) . . ?
C213 C212 C222 120.0(5) . . ?
C214 C213 C212 117.5(6) . . ?
C214 C213 C217 123.4(6) . . ?
C212 C213 C217 119.1(6) . . ?
C215 C214 C213 119.2(6) . . ?
C215 C214 H214 120.4 . . ?
C213 C214 H214 120.4 . . ?
C214 C215 C216 119.5(6) . . ?
C214 C215 H215 120.3 . . ?
C216 C215 H215 120.3 . . ?
N211 C216 C215 123.2(6) . . ?
N211 C216 H216 118.4 . . ?
C215 C216 H216 118.4 . . ?
C227 C217 C213 121.8(6) . . ?
C227 C217 H217 119.1 . . ?
C213 C217 H217 119.1 . . ?
C226 N221 C222 119.0(5) . . ?
C226 N221 Re2 124.8(4) . . ?
C222 N221 Re2 116.1(4) . . ?
N221 C222 C223 123.3(5) . . ?
N221 C222 C212 116.8(5) . . ?
C223 C222 C212 119.9(5) . . ?
C224 C223 C222 116.3(6) . . ?
C224 C223 C227 124.9(6) . . ?
C222 C223 C227 118.8(5) . . ?
C225 C224 C223 119.7(6) . . ?
C225 C224 H224 120.1 . . ?
C223 C224 H224 120.1 . . ?
C224 C225 C226 120.3(6) . . ?
C224 C225 H225 119.8 . . ?
C226 C225 H225 119.8 . . ?
N221 C226 C225 121.4(6) . . ?
N221 C226 H226 119.3 . . ?
C225 C226 H226 119.3 . . ?
C217 C227 C223 120.2(6) . . ?
C217 C227 S2 124.5(5) . . ?
C223 C227 S2 115.2(4) . . ?
C227 S2 C21 105.0(3) . . ?
C22 C21 S2 112.4(5) . . ?
C22 C21 H21A 109.1 . . ?
S2 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
S2 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
O23 C22 C21 109.5(5) . . ?
O23 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
O23 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C24 O23 C22 116.6(6) . . ?
O24 C24 O23 125.2(7) . . ?
O24 C24 C25 126.0(7) . . ?
O23 C24 C25 108.9(6) . . ?
O26 C25 C24 112.8(6) . . ?
O26 C25 H25A 109 . . ?
C24 C25 H25A 109 . . ?
O26 C25 H25B 109 . . ?
C24 C25 H25B 109 . . ?
H25A C25 H25B 107.8 . . ?
C25 O26 C27 115.2(6) . . ?
O26 C27 C28 108.4(6) . . ?
O26 C27 H27A 110 . . ?
C28 C27 H27A 110 . . ?
O26 C27 H27B 110 . . ?
C28 C27 H27B 110 . . ?
H27A C27 H27B 108.4 . . ?
O28 C28 C27 107.8(6) . . ?
O28 C28 H28A 110.1 . . ?
C27 C28 H28A 110.1 . . ?
O28 C28 H28B 110.1 . . ?
C27 C28 H28B 110.1 . . ?
H28A C28 H28B 108.5 . . ?
C29 O28 C28 112.3(6) . . ?
O28 C29 H29A 109.5 . . ?
O28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

#===END
_exptl_crystal_recrystallization_method 'Vapour diffusion'
