# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_Complex1
_database_code_depnum_ccdc_archive 'CCDC 1501949'
_audit_update_record             
;
2016-08-31 deposited with the CCDC.
2016-10-14 downloaded from the CCDC.
;

_audit_creation_date             2016-07-04T13:49:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         '2(C19 H24 Br N2 O3 Re S2), C H2 Cl2'
_chemical_formula_sum            'C39 H50 Br2 Cl2 N4 O6 Re2 S4'
_chemical_formula_weight         1402.19

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
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                   10.7763(3)
_cell_length_b                   12.5573(4)
_cell_length_c                   19.0092(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.469(2)
_cell_angle_gamma                90
_cell_volume                     2511.67(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1933
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      30.40
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1356

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

_exptl_absorpt_coefficient_mu    6.724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.2400
_exptl_absorpt_correction_T_max  0.3494
_shelx_estimated_absorpt_T_min   0.238
_shelx_estimated_absorpt_T_max   0.394

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_number            41108
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.935
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             7668
_reflns_number_gt                6169
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2v2014.11-0 (BRUKER AXS, 2005)'
_computing_structure_solution    'DIRDIF2008 (Beurskens et al, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²+1.5281P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7668
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.06
_refine_ls_wR_factor_gt          0.0564
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.643
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.145

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

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
C1 C 0.3676(3) 0.5138(3) 0.63719(18) 0.0212(7) Uani 1 1 d . . . . .
O1 O 0.4386(2) 0.5427(2) 0.68773(13) 0.0282(6) Uani 1 1 d . . . . .
C2 C 0.1335(3) 0.4252(3) 0.61545(18) 0.0218(7) Uani 1 1 d . . . . .
O2 O 0.0649(3) 0.4046(2) 0.65199(14) 0.0329(6) Uani 1 1 d . . . . .
C3 C 0.1754(3) 0.5994(3) 0.53721(18) 0.0213(7) Uani 1 1 d . . . . .
O3 O 0.1356(3) 0.6842(2) 0.52644(15) 0.0349(7) Uani 1 1 d . . . . .
Br1 Br 0.36529(4) 0.27767(3) 0.57147(2) 0.02670(9) Uani 1 1 d . . . . .
Re1 Re 0.24812(2) 0.46211(2) 0.55487(2) 0.01509(4) Uani 1 1 d . . . . .
S1 S 0.12724(8) 0.38311(7) 0.43892(4) 0.02040(17) Uani 1 1 d . . . . .
S2 S 0.36438(8) 0.49305(7) 0.45581(4) 0.01762(16) Uani 1 1 d . . . . .
C4 C 0.2489(3) 0.4226(3) 0.40376(16) 0.0157(6) Uani 1 1 d . . . . .
C5 C 0.2591(3) 0.3923(3) 0.33017(17) 0.0207(7) Uani 1 1 d . . . . .
N1 N 0.3009(3) 0.2995(3) 0.31166(15) 0.0245(7) Uani 1 1 d . . . . .
C6 C 0.3007(4) 0.3037(4) 0.2389(2) 0.0346(10) Uani 1 1 d . . . . .
H6 H 0.3259 0.2483 0.2109 0.042 Uiso 1 1 calc R U . . .
C7 C 0.2587(4) 0.3997(4) 0.21541(19) 0.0354(10) Uani 1 1 d . . . . .
H7 H 0.2487 0.425 0.1674 0.042 Uiso 1 1 calc R U . . .
N2 N 0.2320(3) 0.4561(3) 0.27228(15) 0.0268(7) Uani 1 1 d . . . . .
C8 C 0.3547(4) 0.2135(3) 0.3618(2) 0.0282(8) Uani 1 1 d . . . . .
H8 H 0.3243 0.2245 0.4073 0.034 Uiso 1 1 calc R U . . .
C9 C 0.4982(4) 0.2218(3) 0.3800(2) 0.0343(9) Uani 1 1 d . . . . .
H9A H 0.5233 0.291 0.4038 0.041 Uiso 1 1 calc R U . . .
H9B H 0.5302 0.2195 0.335 0.041 Uiso 1 1 calc R U . . .
C10 C 0.5586(4) 0.1321(3) 0.4294(3) 0.0456(12) Uani 1 1 d . . . . .
H10A H 0.5386 0.1415 0.4775 0.055 Uiso 1 1 calc R U . . .
H10B H 0.6521 0.135 0.4353 0.055 Uiso 1 1 calc R U . . .
C11 C 0.5097(5) 0.0233(4) 0.3987(3) 0.0563(15) Uani 1 1 d . . . . .
H11A H 0.5374 0.0106 0.353 0.068 Uiso 1 1 calc R U . . .
H11B H 0.5464 -0.0334 0.4331 0.068 Uiso 1 1 calc R U . . .
C12 C 0.3660(6) 0.0187(4) 0.3849(3) 0.0629(16) Uani 1 1 d . . . . .
H12A H 0.3383 0.0285 0.4309 0.075 Uiso 1 1 calc R U . . .
H12B H 0.3362 -0.052 0.3652 0.075 Uiso 1 1 calc R U . . .
C13 C 0.3076(5) 0.1052(4) 0.3319(3) 0.0490(12) Uani 1 1 d . . . . .
H13A H 0.2137 0.1024 0.3239 0.059 Uiso 1 1 calc R U . . .
H13B H 0.3315 0.0935 0.2851 0.059 Uiso 1 1 calc R U . . .
C14 C 0.1960(4) 0.5699(3) 0.27362(19) 0.0294(9) Uani 1 1 d . . . . .
H14 H 0.1651 0.5823 0.3189 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3121(4) 0.6388(3) 0.2769(2) 0.0347(10) Uani 1 1 d . . . . .
H15A H 0.3475 0.6259 0.2337 0.042 Uiso 1 1 calc R U . . .
H15B H 0.378 0.6199 0.32 0.042 Uiso 1 1 calc R U . . .
C16 C 0.2775(5) 0.7559(4) 0.2803(3) 0.0483(12) Uani 1 1 d . . . . .
H16A H 0.2517 0.7703 0.3263 0.058 Uiso 1 1 calc R U . . .
H16B H 0.3527 0.8003 0.2787 0.058 Uiso 1 1 calc R U . . .
C17 C 0.1706(5) 0.7852(5) 0.2184(3) 0.0672(18) Uani 1 1 d . . . . .
H17A H 0.2001 0.7788 0.1727 0.081 Uiso 1 1 calc R U . . .
H17B H 0.1462 0.8603 0.2237 0.081 Uiso 1 1 calc R U . . .
C18 C 0.0559(5) 0.7147(4) 0.2150(3) 0.0625(17) Uani 1 1 d . . . . .
H18A H -0.0102 0.7338 0.172 0.075 Uiso 1 1 calc R U . . .
H18B H 0.0205 0.7271 0.2582 0.075 Uiso 1 1 calc R U . . .
C19 C 0.0893(4) 0.5980(4) 0.2111(2) 0.0490(13) Uani 1 1 d . . . . .
H19A H 0.0139 0.5537 0.2126 0.059 Uiso 1 1 calc R U . . .
H19B H 0.1154 0.5834 0.1652 0.059 Uiso 1 1 calc R U . . .
Cl1 Cl -0.0508(3) 0.1209(3) 0.59343(18) 0.0852(11) Uani 0.5 1 d . . P A -1
C20 C 0.0455(9) 0.1273(8) 0.5296(5) 0.052(3) Uani 0.5 1 d . . P A -1
H20A H -0.0085 0.1498 0.483 0.062 Uiso 0.5 1 calc R U P A -1
H20B H 0.1098 0.1837 0.5449 0.062 Uiso 0.5 1 calc R U P A -1
Cl2 Cl 0.1210(4) 0.0168(3) 0.5156(2) 0.1093(16) Uani 0.5 1 d . . P A -1



#----------------------------------------------------------------------------#
#                   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.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.151(4) . ?
C1 Re1 1.912(4) . ?
C2 O2 1.148(4) . ?
C2 Re1 1.918(3) . ?
C3 O3 1.150(4) . ?
C3 Re1 1.893(4) . ?
Br1 Re1 2.6242(4) . ?
Re1 S2 2.5070(8) . ?
Re1 S1 2.5099(8) . ?
S1 C4 1.670(3) . ?
S2 C4 1.667(3) . ?
C4 C5 1.476(4) . ?
C5 N1 1.324(5) . ?
C5 N2 1.341(4) . ?
N1 C6 1.384(4) . ?
N1 C8 1.474(5) . ?
C6 C7 1.330(6) . ?
C6 H6 0.95 . ?
C7 N2 1.373(5) . ?
C7 H7 0.95 . ?
N2 C14 1.482(5) . ?
C8 C9 1.513(5) . ?
C8 C13 1.518(5) . ?
C8 H8 1 . ?
C9 C10 1.520(6) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.534(7) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C12 1.516(8) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 C13 1.523(7) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C19 1.507(5) . ?
C14 C15 1.512(5) . ?
C14 H14 1 . ?
C15 C16 1.521(6) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.503(7) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.509(7) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C19 1.514(7) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
Cl1 C20 1.760(9) . ?
C20 Cl2 1.659(10) . ?
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
O1 C1 Re1 178.3(3) . . ?
O2 C2 Re1 179.0(3) . . ?
O3 C3 Re1 177.5(3) . . ?
C3 Re1 C1 90.91(15) . . ?
C3 Re1 C2 91.79(14) . . ?
C1 Re1 C2 89.86(15) . . ?
C3 Re1 S2 88.88(10) . . ?
C1 Re1 S2 101.82(10) . . ?
C2 Re1 S2 168.28(11) . . ?
C3 Re1 S1 95.04(11) . . ?
C1 Re1 S1 169.35(10) . . ?
C2 Re1 S1 98.75(11) . . ?
S2 Re1 S1 69.54(3) . . ?
C3 Re1 Br1 174.20(9) . . ?
C1 Re1 Br1 88.83(10) . . ?
C2 Re1 Br1 94.00(10) . . ?
S2 Re1 Br1 85.50(2) . . ?
S1 Re1 Br1 84.36(2) . . ?
C4 S1 Re1 86.02(11) . . ?
C4 S2 Re1 86.19(11) . . ?
C5 C4 S2 120.0(2) . . ?
C5 C4 S1 121.9(2) . . ?
S2 C4 S1 118.03(18) . . ?
N1 C5 N2 109.5(3) . . ?
N1 C5 C4 125.3(3) . . ?
N2 C5 C4 125.2(3) . . ?
C5 N1 C6 107.8(3) . . ?
C5 N1 C8 125.6(3) . . ?
C6 N1 C8 126.1(3) . . ?
C7 C6 N1 107.2(3) . . ?
C7 C6 H6 126.4 . . ?
N1 C6 H6 126.4 . . ?
C6 C7 N2 108.5(3) . . ?
C6 C7 H7 125.8 . . ?
N2 C7 H7 125.8 . . ?
C5 N2 C7 107.0(3) . . ?
C5 N2 C14 124.9(3) . . ?
C7 N2 C14 127.6(3) . . ?
N1 C8 C9 109.7(3) . . ?
N1 C8 C13 111.2(3) . . ?
C9 C8 C13 112.9(3) . . ?
N1 C8 H8 107.6 . . ?
C9 C8 H8 107.6 . . ?
C13 C8 H8 107.6 . . ?
C8 C9 C10 111.8(3) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 C11 111.0(4) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108 . . ?
C12 C11 C10 110.7(4) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 C13 110.3(4) . . ?
C11 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 C8 109.6(4) . . ?
C12 C13 H13A 109.8 . . ?
C8 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
C8 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
N2 C14 C19 111.8(4) . . ?
N2 C14 C15 109.6(3) . . ?
C19 C14 C15 112.5(3) . . ?
N2 C14 H14 107.6 . . ?
C19 C14 H14 107.6 . . ?
C15 C14 H14 107.6 . . ?
C14 C15 C16 110.3(3) . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C15 110.9(4) . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108 . . ?
C16 C17 C18 111.8(4) . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C19 111.7(4) . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 108 . . ?
C14 C19 C18 109.7(4) . . ?
C14 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C14 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
Cl2 C20 Cl1 117.1(5) . . ?
Cl2 C20 H20A 108 . . ?
Cl1 C20 H20A 108 . . ?
Cl2 C20 H20B 108 . . ?
Cl1 C20 H20B 108 . . ?
H20A C20 H20B 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 S2 C4 C5 -172.5(3) . . . . ?
Re1 S2 C4 S1 4.49(18) . . . . ?
Re1 S1 C4 C5 172.5(3) . . . . ?
Re1 S1 C4 S2 -4.49(18) . . . . ?
S2 C4 C5 N1 96.7(4) . . . . ?
S1 C4 C5 N1 -80.2(4) . . . . ?
S2 C4 C5 N2 -80.5(4) . . . . ?
S1 C4 C5 N2 102.6(4) . . . . ?
N2 C5 N1 C6 0.0(4) . . . . ?
C4 C5 N1 C6 -177.6(3) . . . . ?
N2 C5 N1 C8 172.1(3) . . . . ?
C4 C5 N1 C8 -5.5(5) . . . . ?
C5 N1 C6 C7 0.1(4) . . . . ?
C8 N1 C6 C7 -172.0(3) . . . . ?
N1 C6 C7 N2 -0.1(4) . . . . ?
N1 C5 N2 C7 0.0(4) . . . . ?
C4 C5 N2 C7 177.6(3) . . . . ?
N1 C5 N2 C14 -173.1(3) . . . . ?
C4 C5 N2 C14 4.5(5) . . . . ?
C6 C7 N2 C5 0.1(4) . . . . ?
C6 C7 N2 C14 173.0(4) . . . . ?
C5 N1 C8 C9 -95.4(4) . . . . ?
C6 N1 C8 C9 75.4(4) . . . . ?
C5 N1 C8 C13 138.9(4) . . . . ?
C6 N1 C8 C13 -50.3(5) . . . . ?
N1 C8 C9 C10 -177.8(3) . . . . ?
C13 C8 C9 C10 -53.1(5) . . . . ?
C8 C9 C10 C11 52.2(5) . . . . ?
C9 C10 C11 C12 -55.9(5) . . . . ?
C10 C11 C12 C13 59.3(6) . . . . ?
C11 C12 C13 C8 -58.5(5) . . . . ?
N1 C8 C13 C12 179.6(3) . . . . ?
C9 C8 C13 C12 55.7(5) . . . . ?
C5 N2 C14 C19 -138.3(4) . . . . ?
C7 N2 C14 C19 50.0(5) . . . . ?
C5 N2 C14 C15 96.3(4) . . . . ?
C7 N2 C14 C15 -75.4(5) . . . . ?
N2 C14 C15 C16 -178.5(3) . . . . ?
C19 C14 C15 C16 56.5(5) . . . . ?
C14 C15 C16 C17 -54.9(4) . . . . ?
C15 C16 C17 C18 55.2(6) . . . . ?
C16 C17 C18 C19 -55.7(6) . . . . ?
N2 C14 C19 C18 179.9(3) . . . . ?
C15 C14 C19 C18 -56.3(5) . . . . ?
C17 C18 C19 C14 55.2(5) . . . . ?

####################################################################### 
# 
# 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_Complex3
_database_code_depnum_ccdc_archive 'CCDC 1501950'
_audit_update_record             
;
2016-08-31 deposited with the CCDC.
2016-10-14 downloaded from the CCDC.
;

_audit_creation_date             2016-07-12T13:13:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C31 H36 Br N2 O3 Re S2, 1.4(C H2 Cl2)'
_chemical_formula_sum            'C32.40 H38.80 Br Cl2.80 N2 O3 Re S2'
_chemical_formula_weight         933.74

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6006(5)
_cell_length_b                   18.0132(7)
_cell_length_c                   17.6665(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.394(3)
_cell_angle_gamma                90
_cell_volume                     3690.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1887
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      30.57
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1843

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

_exptl_absorpt_coefficient_mu    4.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.2646
_exptl_absorpt_correction_T_max  0.3582
_shelx_estimated_absorpt_T_min   0.341
_shelx_estimated_absorpt_T_max   0.733

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_number            49318
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.615
_diffrn_reflns_theta_max         30.615
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             11324
_reflns_number_gt                9734
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²+4.3586P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11324
_refine_ls_number_parameters     445
_refine_ls_number_restraints     12
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0516
_refine_ls_wR_factor_gt          0.0495
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.288
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.1

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
Cl Cl 0.1484 0.1585 '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_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
C1 C 0.4485(2) 0.62884(13) 0.16211(15) 0.0238(5) Uani 1 1 d . . . . .
O1 O 0.43174(18) 0.56791(10) 0.17905(13) 0.0399(5) Uani 1 1 d . . . . .
C2 C 0.4293(2) 0.71855(14) 0.03394(14) 0.0250(5) Uani 1 1 d . . . . .
O2 O 0.39509(18) 0.71497(13) -0.02702(11) 0.0403(5) Uani 1 1 d . . . . .
C3 C 0.3283(2) 0.75934(14) 0.16416(14) 0.0258(5) Uani 1 1 d . . . . .
O3 O 0.24057(18) 0.77323(11) 0.17927(13) 0.0385(5) Uani 1 1 d . . . . .
Br1 Br 0.69171(2) 0.68575(2) 0.10401(2) 0.01923(5) Uani 1 1 d . . . . .
Re1 Re 0.48353(2) 0.72926(2) 0.13725(2) 0.01385(3) Uani 1 1 d . . . . .
S1 S 0.55848(5) 0.85924(3) 0.12707(3) 0.01500(10) Uani 1 1 d . . . . .
S2 S 0.56652(5) 0.77152(3) 0.26226(3) 0.01527(10) Uani 1 1 d . . . . .
C4 C 0.59515(17) 0.85184(11) 0.21909(11) 0.0114(4) Uani 1 1 d . . . . .
C5 C 0.64729(18) 0.91416(11) 0.26069(11) 0.0111(4) Uani 1 1 d . . . . .
N1 N 0.74411(15) 0.95118(10) 0.24355(10) 0.0128(3) Uani 1 1 d . . . . .
C6 C 0.7624(2) 1.00689(12) 0.29590(12) 0.0167(4) Uani 1 1 d . . . . .
H6 H 0.8251 1.0408 0.2974 0.02 Uiso 1 1 calc R U . . .
C7 C 0.67475(19) 1.00438(12) 0.34461(12) 0.0150(4) Uani 1 1 d . . . . .
H7 H 0.6636 1.0367 0.3863 0.018 Uiso 1 1 calc R U . . .
N2 N 0.60424(15) 0.94610(9) 0.32258(9) 0.0117(3) Uani 1 1 d . . . . .
C8 C 0.81986(19) 0.93351(12) 0.18178(12) 0.0147(4) Uani 1 1 d . . . . .
C9 C 0.89940(19) 0.87657(12) 0.19288(13) 0.0173(4) Uani 1 1 d . . . . .
C10 C 0.9715(2) 0.86137(14) 0.13292(14) 0.0241(5) Uani 1 1 d . . . . .
H10 H 1.0276 0.8232 0.1379 0.029 Uiso 1 1 calc R U . . .
C11 C 0.9623(2) 0.90128(15) 0.06632(15) 0.0294(6) Uani 1 1 d . . . . .
H11 H 1.0119 0.8899 0.0259 0.035 Uiso 1 1 calc R U . . .
C12 C 0.8820(2) 0.95747(14) 0.05755(14) 0.0260(5) Uani 1 1 d . . . . .
H12 H 0.8772 0.9841 0.0112 0.031 Uiso 1 1 calc R U . . .
C13 C 0.8081(2) 0.97563(12) 0.11546(12) 0.0172(4) Uani 1 1 d . . . . .
C14 C 0.9150(2) 0.83484(13) 0.26707(13) 0.0202(5) Uani 1 1 d . . . . .
H14 H 0.8473 0.8459 0.2992 0.024 Uiso 1 1 calc R U . . .
C15 C 1.0238(2) 0.86234(16) 0.30877(15) 0.0315(6) Uani 1 1 d . . . . .
H15A H 1.0911 0.8524 0.2779 0.047 Uiso 1 1 calc R U . . .
H15B H 1.0324 0.8364 0.3573 0.047 Uiso 1 1 calc R U . . .
H15C H 1.0174 0.9158 0.3178 0.047 Uiso 1 1 calc R U . . .
C16 C 0.9213(3) 0.75096(14) 0.25585(16) 0.0306(6) Uani 1 1 d . . . . .
H16A H 0.8509 0.7337 0.2297 0.046 Uiso 1 1 calc R U . . .
H16B H 0.9289 0.7265 0.3053 0.046 Uiso 1 1 calc R U . . .
H16C H 0.9883 0.7388 0.2254 0.046 Uiso 1 1 calc R U . . .
C17 C 0.7238(2) 1.03947(13) 0.10766(13) 0.0217(5) Uani 1 1 d . . . . .
H17 H 0.662 1.0319 0.1454 0.026 Uiso 1 1 calc R U . . .
C18 C 0.7842(3) 1.11322(14) 0.12606(16) 0.0331(6) Uani 1 1 d . . . . .
H18A H 0.8162 1.1116 0.1779 0.05 Uiso 1 1 calc R U . . .
H18B H 0.7283 1.1539 0.1215 0.05 Uiso 1 1 calc R U . . .
H18C H 0.8465 1.1213 0.0905 0.05 Uiso 1 1 calc R U . . .
C19 C 0.6661(3) 1.04315(16) 0.02874(15) 0.0335(6) Uani 1 1 d . . . . .
H19A H 0.7238 1.0562 -0.0087 0.05 Uiso 1 1 calc R U . . .
H19B H 0.6053 1.0809 0.0284 0.05 Uiso 1 1 calc R U . . .
H19C H 0.6324 0.9947 0.016 0.05 Uiso 1 1 calc R U . . .
C20 C 0.49440(18) 0.92856(11) 0.35585(11) 0.0126(4) Uani 1 1 d . . . . .
C21 C 0.49589(19) 0.88648(11) 0.42252(11) 0.0138(4) Uani 1 1 d . . . . .
C22 C 0.3894(2) 0.87380(13) 0.45495(12) 0.0195(5) Uani 1 1 d . . . . .
H22 H 0.3859 0.8461 0.5006 0.023 Uiso 1 1 calc R U . . .
C23 C 0.2888(2) 0.90091(13) 0.42177(13) 0.0213(5) Uani 1 1 d . . . . .
H23 H 0.2172 0.8919 0.4451 0.026 Uiso 1 1 calc R U . . .
C24 C 0.2911(2) 0.94105(13) 0.35502(13) 0.0189(4) Uani 1 1 d . . . . .
H24 H 0.221 0.9586 0.3327 0.023 Uiso 1 1 calc R U . . .
C25 C 0.39480(19) 0.95604(12) 0.32028(11) 0.0139(4) Uani 1 1 d . . . . .
C26 C 0.6050(2) 0.85651(12) 0.45976(12) 0.0171(4) Uani 1 1 d . . . . .
H26 H 0.6683 0.8598 0.4225 0.02 Uiso 1 1 calc R U . . .
C27 C 0.6387(3) 0.90359(16) 0.52832(15) 0.0374(7) Uani 1 1 d . . . . .
H27A H 0.65 0.9551 0.5124 0.056 Uiso 1 1 calc R U . . .
H27B H 0.7105 0.8845 0.5513 0.056 Uiso 1 1 calc R U . . .
H27C H 0.5773 0.9015 0.5654 0.056 Uiso 1 1 calc R U . . .
C28 C 0.5919(2) 0.77529(14) 0.48304(15) 0.0274(5) Uani 1 1 d . . . . .
H28A H 0.5364 0.7717 0.5238 0.041 Uiso 1 1 calc R U . . .
H28B H 0.6667 0.7559 0.5008 0.041 Uiso 1 1 calc R U . . .
H28C H 0.5641 0.7462 0.4394 0.041 Uiso 1 1 calc R U . . .
C29 C 0.3960(2) 1.00233(12) 0.24852(12) 0.0169(4) Uani 1 1 d . . . . .
H29 H 0.4713 0.9934 0.2237 0.02 Uiso 1 1 calc R U . . .
C30 C 0.3894(3) 1.08494(13) 0.26771(14) 0.0283(6) Uani 1 1 d . . . . .
H30A H 0.318 1.095 0.2943 0.042 Uiso 1 1 calc R U . . .
H30B H 0.3904 1.1141 0.2209 0.042 Uiso 1 1 calc R U . . .
H30C H 0.4557 1.0987 0.3002 0.042 Uiso 1 1 calc R U . . .
C31 C 0.3001(2) 0.98047(14) 0.19228(13) 0.0261(5) Uani 1 1 d . . . . .
H31A H 0.3025 0.9268 0.1836 0.039 Uiso 1 1 calc R U . . .
H31B H 0.3109 1.0065 0.1443 0.039 Uiso 1 1 calc R U . . .
H31C H 0.2252 0.9941 0.2128 0.039 Uiso 1 1 calc R U . . .
Cl1 Cl 0.11590(9) 0.66046(7) 0.43306(5) 0.0426(3) Uani 0.886(4) 1 d D . P A 1
C32 C 0.2523(4) 0.6963(3) 0.4392(3) 0.0548(13) Uani 0.886(4) 1 d D . P A 1
H32A H 0.2832 0.6885 0.4913 0.066 Uiso 0.886(4) 1 calc R U P A 1
H32B H 0.248 0.7505 0.4304 0.066 Uiso 0.886(4) 1 calc R U P A 1
Cl2 Cl 0.34898(12) 0.65763(10) 0.37510(8) 0.0586(4) Uani 0.886(4) 1 d D . P A 1
Cl1B Cl 0.180(2) 0.6889(8) 0.4272(8) 0.132(7) Uani 0.114(4) 1 d D U P A 2
C32B C 0.297(3) 0.7007(17) 0.361(2) 0.0548(13) Uani 0.114(4) 1 d D U P A 2
H32C H 0.2618 0.7061 0.3093 0.066 Uiso 0.114(4) 1 calc R U P A 2
H32D H 0.3364 0.7481 0.373 0.066 Uiso 0.114(4) 1 calc R U P A 2
Cl2B Cl 0.3956(15) 0.6352(7) 0.3571(6) 0.075(4) Uani 0.114(4) 1 d D U P A 2
Cl3 Cl 0.5768(3) 0.4533(2) 0.0397(2) 0.0536(8) Uani 0.4 1 d . . P B -1
C33 C 0.5328(6) 0.5324(4) -0.0093(4) 0.0322(15) Uani 0.4 1 d . . P B -1
H33A H 0.5723 0.5346 -0.0583 0.039 Uiso 0.4 1 calc R U P B -1
H33B H 0.5552 0.577 0.0203 0.039 Uiso 0.4 1 calc R U P B -1
Cl4 Cl 0.3837(3) 0.5326(2) -0.0257(3) 0.0566(10) Uani 0.4 1 d . . P B -1



#----------------------------------------------------------------------------#
#                   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.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.155(3) . ?
C1 Re1 1.908(2) . ?
C2 O2 1.141(3) . ?
C2 Re1 1.926(3) . ?
C3 O3 1.088(3) . ?
C3 Re1 1.950(3) . ?
Br1 Re1 2.6192(3) . ?
Re1 S1 2.5057(5) . ?
Re1 S2 2.5061(5) . ?
S1 C4 1.676(2) . ?
S2 C4 1.673(2) . ?
C4 C5 1.464(3) . ?
C5 N2 1.343(2) . ?
C5 N1 1.347(3) . ?
N1 C6 1.378(3) . ?
N1 C8 1.453(3) . ?
C6 C7 1.348(3) . ?
C6 H6 0.95 . ?
C7 N2 1.381(3) . ?
C7 H7 0.95 . ?
N2 C20 1.451(3) . ?
C8 C9 1.390(3) . ?
C8 C13 1.400(3) . ?
C9 C10 1.393(3) . ?
C9 C14 1.518(3) . ?
C10 C11 1.381(4) . ?
C10 H10 0.95 . ?
C11 C12 1.382(4) . ?
C11 H11 0.95 . ?
C12 C13 1.390(3) . ?
C12 H12 0.95 . ?
C13 C17 1.513(3) . ?
C14 C16 1.526(3) . ?
C14 C15 1.528(3) . ?
C14 H14 1 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C18 1.533(4) . ?
C17 C19 1.533(4) . ?
C17 H17 1 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 C25 1.393(3) . ?
C20 C21 1.400(3) . ?
C21 C22 1.393(3) . ?
C21 C26 1.512(3) . ?
C22 C23 1.382(3) . ?
C22 H22 0.95 . ?
C23 C24 1.384(3) . ?
C23 H23 0.95 . ?
C24 C25 1.390(3) . ?
C24 H24 0.95 . ?
C25 C29 1.518(3) . ?
C26 C27 1.522(3) . ?
C26 C28 1.528(3) . ?
C26 H26 1 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C31 1.526(3) . ?
C29 C30 1.529(3) . ?
C29 H29 1 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
Cl1 C32 1.710(5) . ?
C32 Cl2 1.758(5) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
Cl1B C32B 1.83(3) . ?
C32B Cl2B 1.65(3) . ?
C32B H32C 0.99 . ?
C32B H32D 0.99 . ?
Cl3 C33 1.737(8) . ?
C33 Cl4 1.747(7) . ?
C33 H33A 0.99 . ?
C33 H33B 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
O1 C1 Re1 177.0(2) . . ?
O2 C2 Re1 177.2(2) . . ?
O3 C3 Re1 177.2(2) . . ?
C1 Re1 C2 93.25(11) . . ?
C1 Re1 C3 90.24(10) . . ?
C2 Re1 C3 88.67(10) . . ?
C1 Re1 S1 168.21(8) . . ?
C2 Re1 S1 97.56(8) . . ?
C3 Re1 S1 94.69(7) . . ?
C1 Re1 S2 99.47(8) . . ?
C2 Re1 S2 167.24(8) . . ?
C3 Re1 S2 92.17(7) . . ?
S1 Re1 S2 69.684(17) . . ?
C1 Re1 Br1 88.33(7) . . ?
C2 Re1 Br1 92.25(8) . . ?
C3 Re1 Br1 178.34(8) . . ?
S1 Re1 Br1 86.563(14) . . ?
S2 Re1 Br1 87.244(14) . . ?
C4 S1 Re1 86.35(7) . . ?
C4 S2 Re1 86.40(7) . . ?
C5 C4 S2 121.22(15) . . ?
C5 C4 S1 121.19(15) . . ?
S2 C4 S1 117.56(12) . . ?
N2 C5 N1 107.44(17) . . ?
N2 C5 C4 125.45(18) . . ?
N1 C5 C4 127.09(18) . . ?
C5 N1 C6 108.96(17) . . ?
C5 N1 C8 125.68(17) . . ?
C6 N1 C8 125.31(18) . . ?
C7 C6 N1 107.35(19) . . ?
C7 C6 H6 126.3 . . ?
N1 C6 H6 126.3 . . ?
C6 C7 N2 107.22(18) . . ?
C6 C7 H7 126.4 . . ?
N2 C7 H7 126.4 . . ?
C5 N2 C7 109.02(17) . . ?
C5 N2 C20 125.75(17) . . ?
C7 N2 C20 124.85(17) . . ?
C9 C8 C13 124.7(2) . . ?
C9 C8 N1 117.85(19) . . ?
C13 C8 N1 117.49(19) . . ?
C8 C9 C10 116.5(2) . . ?
C8 C9 C14 123.5(2) . . ?
C10 C9 C14 119.9(2) . . ?
C11 C10 C9 120.7(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 121.0(2) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 121.1(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C8 116.1(2) . . ?
C12 C13 C17 121.4(2) . . ?
C8 C13 C17 122.53(19) . . ?
C9 C14 C16 112.5(2) . . ?
C9 C14 C15 109.6(2) . . ?
C16 C14 C15 110.0(2) . . ?
C9 C14 H14 108.2 . . ?
C16 C14 H14 108.2 . . ?
C15 C14 H14 108.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 C18 110.4(2) . . ?
C13 C17 C19 112.5(2) . . ?
C18 C17 C19 110.0(2) . . ?
C13 C17 H17 107.9 . . ?
C18 C17 H17 107.9 . . ?
C19 C17 H17 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 124.40(19) . . ?
C25 C20 N2 117.83(18) . . ?
C21 C20 N2 117.75(19) . . ?
C22 C21 C20 116.2(2) . . ?
C22 C21 C26 120.26(19) . . ?
C20 C21 C26 123.52(19) . . ?
C23 C22 C21 121.0(2) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.8(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 120.8(2) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C20 116.67(19) . . ?
C24 C25 C29 120.1(2) . . ?
C20 C25 C29 123.21(19) . . ?
C21 C26 C27 110.08(19) . . ?
C21 C26 C28 111.8(2) . . ?
C27 C26 C28 110.2(2) . . ?
C21 C26 H26 108.2 . . ?
C27 C26 H26 108.2 . . ?
C28 C26 H26 108.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 C31 112.38(19) . . ?
C25 C29 C30 110.37(18) . . ?
C31 C29 C30 110.9(2) . . ?
C25 C29 H29 107.7 . . ?
C31 C29 H29 107.7 . . ?
C30 C29 H29 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Cl1 C32 Cl2 114.4(2) . . ?
Cl1 C32 H32A 108.7 . . ?
Cl2 C32 H32A 108.7 . . ?
Cl1 C32 H32B 108.7 . . ?
Cl2 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
Cl2B C32B Cl1B 118(2) . . ?
Cl2B C32B H32C 107.8 . . ?
Cl1B C32B H32C 107.8 . . ?
Cl2B C32B H32D 107.8 . . ?
Cl1B C32B H32D 107.8 . . ?
H32C C32B H32D 107.2 . . ?
Cl3 C33 Cl4 111.2(4) . . ?
Cl3 C33 H33A 109.4 . . ?
Cl4 C33 H33A 109.4 . . ?
Cl3 C33 H33B 109.4 . . ?
Cl4 C33 H33B 109.4 . . ?
H33A C33 H33B 108 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 S2 C4 C5 177.79(17) . . . . ?
Re1 S2 C4 S1 -0.47(11) . . . . ?
Re1 S1 C4 C5 -177.79(17) . . . . ?
Re1 S1 C4 S2 0.47(11) . . . . ?
S2 C4 C5 N2 -56.6(3) . . . . ?
S1 C4 C5 N2 121.6(2) . . . . ?
S2 C4 C5 N1 125.3(2) . . . . ?
S1 C4 C5 N1 -56.5(3) . . . . ?
N2 C5 N1 C6 0.4(2) . . . . ?
C4 C5 N1 C6 178.8(2) . . . . ?
N2 C5 N1 C8 178.09(19) . . . . ?
C4 C5 N1 C8 -3.5(3) . . . . ?
C5 N1 C6 C7 -0.9(2) . . . . ?
C8 N1 C6 C7 -178.6(2) . . . . ?
N1 C6 C7 N2 1.1(3) . . . . ?
N1 C5 N2 C7 0.3(2) . . . . ?
C4 C5 N2 C7 -178.14(19) . . . . ?
N1 C5 N2 C20 173.36(18) . . . . ?
C4 C5 N2 C20 -5.0(3) . . . . ?
C6 C7 N2 C5 -0.8(2) . . . . ?
C6 C7 N2 C20 -174.02(19) . . . . ?
C5 N1 C8 C9 -80.8(3) . . . . ?
C6 N1 C8 C9 96.5(3) . . . . ?
C5 N1 C8 C13 99.8(3) . . . . ?
C6 N1 C8 C13 -82.9(3) . . . . ?
C13 C8 C9 C10 0.0(3) . . . . ?
N1 C8 C9 C10 -179.4(2) . . . . ?
C13 C8 C9 C14 176.2(2) . . . . ?
N1 C8 C9 C14 -3.2(3) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C14 C9 C10 C11 -176.8(2) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C10 C11 C12 C13 0.1(4) . . . . ?
C11 C12 C13 C8 -0.5(4) . . . . ?
C11 C12 C13 C17 177.0(2) . . . . ?
C9 C8 C13 C12 0.4(3) . . . . ?
N1 C8 C13 C12 179.8(2) . . . . ?
C9 C8 C13 C17 -177.0(2) . . . . ?
N1 C8 C13 C17 2.4(3) . . . . ?
C8 C9 C14 C16 133.9(2) . . . . ?
C10 C9 C14 C16 -49.9(3) . . . . ?
C8 C9 C14 C15 -103.3(3) . . . . ?
C10 C9 C14 C15 72.8(3) . . . . ?
C12 C13 C17 C18 -82.2(3) . . . . ?
C8 C13 C17 C18 95.1(3) . . . . ?
C12 C13 C17 C19 41.1(3) . . . . ?
C8 C13 C17 C19 -141.6(2) . . . . ?
C5 N2 C20 C25 -76.6(3) . . . . ?
C7 N2 C20 C25 95.5(2) . . . . ?
C5 N2 C20 C21 104.8(2) . . . . ?
C7 N2 C20 C21 -83.1(3) . . . . ?
C25 C20 C21 C22 -1.6(3) . . . . ?
N2 C20 C21 C22 176.92(18) . . . . ?
C25 C20 C21 C26 179.35(19) . . . . ?
N2 C20 C21 C26 -2.1(3) . . . . ?
C20 C21 C22 C23 0.8(3) . . . . ?
C26 C21 C22 C23 179.9(2) . . . . ?
C21 C22 C23 C24 0.4(4) . . . . ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C23 C24 C25 C20 0.2(3) . . . . ?
C23 C24 C25 C29 -177.9(2) . . . . ?
C21 C20 C25 C24 1.1(3) . . . . ?
N2 C20 C25 C24 -177.40(19) . . . . ?
C21 C20 C25 C29 179.2(2) . . . . ?
N2 C20 C25 C29 0.7(3) . . . . ?
C22 C21 C26 C27 -76.0(3) . . . . ?
C20 C21 C26 C27 103.0(3) . . . . ?
C22 C21 C26 C28 46.7(3) . . . . ?
C20 C21 C26 C28 -134.3(2) . . . . ?
C24 C25 C29 C31 -43.7(3) . . . . ?
C20 C25 C29 C31 138.3(2) . . . . ?
C24 C25 C29 C30 80.7(3) . . . . ?
C20 C25 C29 C30 -97.4(2) . . . . ?

####################################################################### 
# 
# 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_Complex4
_database_code_depnum_ccdc_archive 'CCDC 1501951'
_audit_update_record             
;
2016-08-31 deposited with the CCDC.
2016-10-14 downloaded from the CCDC.
;

_audit_creation_date             2016-07-13T12:36:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C25  H26  N2  O3  S2  Br1  Re1'
_chemical_formula_sum            'C25 H26 Br N2 O3 Re S2'
_chemical_formula_weight         732.71

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
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                   16.1021(16)
_cell_length_b                   10.4186(11)
_cell_length_c                   16.2204(18)
_cell_angle_alpha                90
_cell_angle_beta                 103.813(4)
_cell_angle_gamma                90
_cell_volume                     2642.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1944
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      21.92
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424

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

_exptl_absorpt_coefficient_mu    6.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.3446
_exptl_absorpt_correction_T_max  0.5111
_shelx_estimated_absorpt_T_min   0.452
_shelx_estimated_absorpt_T_max   0.884

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.1417
_diffrn_reflns_av_unetI/netI     0.125
_diffrn_reflns_number            26757
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.302
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             4835
_reflns_number_gt                3060
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+13.3920P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4835
_refine_ls_number_parameters     313
_refine_ls_number_restraints     42
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1216
_refine_ls_wR_factor_gt          0.1031
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.827
_refine_diff_density_min         -1.742
_refine_diff_density_rms         0.227

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

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
C1 C 0.7437(8) 0.6778(11) 0.4227(8) 0.031(3) Uani 1 1 d . . . . .
O1 O 0.7124(5) 0.7786(7) 0.4184(5) 0.034(2) Uani 1 1 d . . . . .
C2 C 0.8568(7) 0.5525(10) 0.3481(8) 0.024(3) Uani 1 1 d . . . . .
O2 O 0.8973(5) 0.5801(7) 0.3015(5) 0.031(2) Uani 1 1 d . . . . .
C3 C 0.8870(8) 0.5531(11) 0.5130(8) 0.033(3) Uani 1 1 d . . . . .
O3 O 0.9474(5) 0.5829(8) 0.5677(6) 0.037(2) Uani 1 1 d . . . . .
Br1 Br 0.65635(8) 0.44654(11) 0.30773(7) 0.0267(3) Uani 1 1 d . . . . .
Re1 Re 0.79102(3) 0.50974(4) 0.42836(3) 0.01955(15) Uani 1 1 d . . . . .
S1 S 0.82274(19) 0.2727(3) 0.44799(18) 0.0227(7) Uani 1 1 d . . . . .
S2 S 0.70962(19) 0.4152(2) 0.52535(18) 0.0228(7) Uani 1 1 d . . . . .
C4 C 0.7503(7) 0.2732(9) 0.5081(7) 0.017(2) Uani 1 1 d . . . . .
C5 C 0.7227(7) 0.1530(9) 0.5444(6) 0.016(2) Uani 1 1 d . U . . .
N1 N 0.6415(5) 0.1242(7) 0.5330(5) 0.016(2) Uani 1 1 d . . . . .
C6 C 0.6325(7) -0.0007(10) 0.5740(7) 0.026(3) Uani 1 1 d . . . . .
H6A H 0.6046 -0.0654 0.5317 0.031 Uiso 1 1 calc R U . . .
H6B H 0.5991 0.0086 0.6177 0.031 Uiso 1 1 calc R U . . .
C7 C 0.7264(7) -0.0375(9) 0.6146(7) 0.020(3) Uani 1 1 d . . . . .
H7A H 0.7371 -0.0414 0.6772 0.023 Uiso 1 1 calc R U . . .
H7B H 0.741 -0.1214 0.5932 0.023 Uiso 1 1 calc R U . . .
N2 N 0.7757(5) 0.0669(8) 0.5878(6) 0.020(2) Uani 1 1 d . . . . .
C8 C 0.5693(7) 0.1846(10) 0.4800(7) 0.019(3) Uani 1 1 d . . . . .
C9 C 0.5171(7) 0.2633(10) 0.5172(7) 0.023(3) Uani 1 1 d . . . . .
C10 C 0.4466(7) 0.3204(10) 0.4660(7) 0.023(3) Uani 1 1 d . . . . .
H10 H 0.4115 0.3744 0.4905 0.028 Uiso 1 1 calc R U . . .
C11 C 0.4253(7) 0.3003(10) 0.3774(8) 0.024(3) Uani 1 1 d . . . . .
C12 C 0.4781(7) 0.2197(9) 0.3431(7) 0.022(3) Uani 1 1 d . . . . .
H12 H 0.4638 0.2035 0.2837 0.026 Uiso 1 1 calc R U . . .
C13 C 0.5497(7) 0.1638(10) 0.3929(7) 0.021(3) Uani 1 1 d . . . . .
C14 C 0.5365(8) 0.2836(11) 0.6121(7) 0.030(3) Uani 1 1 d . . . . .
H14A H 0.5037 0.357 0.6248 0.045 Uiso 1 1 calc R U . . .
H14B H 0.5978 0.3004 0.6335 0.045 Uiso 1 1 calc R U . . .
H14C H 0.5208 0.2065 0.6394 0.045 Uiso 1 1 calc R U . . .
C15 C 0.3476(7) 0.3620(11) 0.3208(8) 0.037(3) Uani 1 1 d . . . . .
H15A H 0.3599 0.4524 0.3119 0.055 Uiso 1 1 calc R U . . .
H15B H 0.2994 0.3563 0.3477 0.055 Uiso 1 1 calc R U . . .
H15C H 0.3332 0.3175 0.266 0.055 Uiso 1 1 calc R U . . .
C16 C 0.6055(7) 0.0810(11) 0.3515(7) 0.024(3) Uani 1 1 d . . . . .
H16A H 0.5701 0.0397 0.3009 0.036 Uiso 1 1 calc R U . . .
H16B H 0.6336 0.0151 0.3917 0.036 Uiso 1 1 calc R U . . .
H16C H 0.6489 0.1346 0.3351 0.036 Uiso 1 1 calc R U . . .
C17 C 0.8664(7) 0.0797(10) 0.6231(7) 0.021(3) Uani 1 1 d . U . . .
C18 C 0.8924(8) 0.1691(11) 0.6893(7) 0.027(3) Uani 1 1 d . U . . .
C19 C 0.9788(8) 0.1771(11) 0.7249(8) 0.033(3) Uani 1 1 d . U . . .
H19 H 0.9986 0.2373 0.7692 0.039 Uiso 1 1 calc R U . . .
C20 C 1.0387(8) 0.0995(13) 0.6982(9) 0.044(3) Uani 1 1 d . U . . .
C21 C 1.0094(7) 0.0119(10) 0.6344(7) 0.029(3) Uani 1 1 d . U . . .
H21 H 1.0491 -0.042 0.6162 0.035 Uiso 1 1 calc R U . . .
C22 C 0.9230(7) 0.0008(11) 0.5963(7) 0.026(2) Uani 1 1 d . U . . .
C23 C 0.8328(7) 0.2499(10) 0.7234(7) 0.028(3) Uani 1 1 d . . . . .
H23A H 0.862 0.2826 0.7795 0.042 Uiso 1 1 calc R U . . .
H23B H 0.7833 0.1984 0.7285 0.042 Uiso 1 1 calc R U . . .
H23C H 0.8134 0.3221 0.6849 0.042 Uiso 1 1 calc R U . . .
C24 C 1.1341(8) 0.1096(14) 0.7411(11) 0.070(6) Uani 1 1 d . . . . .
H24A H 1.1456 0.0662 0.7962 0.105 Uiso 1 1 calc R U . . .
H24B H 1.1502 0.2003 0.7494 0.105 Uiso 1 1 calc R U . . .
H24C H 1.1675 0.069 0.7051 0.105 Uiso 1 1 calc R U . . .
C25 C 0.8903(8) -0.0986(10) 0.5294(8) 0.036(3) Uani 1 1 d . . . . .
H25A H 0.8578 -0.1637 0.552 0.054 Uiso 1 1 calc R U . . .
H25B H 0.9386 -0.1393 0.5127 0.054 Uiso 1 1 calc R U . . .
H25C H 0.853 -0.0575 0.4798 0.054 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.160(13) . ?
C1 Re1 1.903(12) . ?
C2 O2 1.146(13) . ?
C2 Re1 1.917(13) . ?
C3 O3 1.191(14) . ?
C3 Re1 1.861(13) . ?
Br1 Re1 2.6340(13) . ?
Re1 S2 2.480(3) . ?
Re1 S1 2.526(3) . ?
S1 C4 1.689(11) . ?
S2 C4 1.668(10) . ?
C4 C5 1.496(14) . ?
C5 N1 1.311(12) . ?
C5 N2 1.319(12) . ?
N1 C8 1.418(13) . ?
N1 C6 1.485(12) . ?
C6 C7 1.546(14) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 N2 1.472(13) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
N2 C17 1.442(13) . ?
C8 C13 1.389(15) . ?
C8 C9 1.409(15) . ?
C9 C10 1.372(15) . ?
C9 C14 1.511(15) . ?
C10 C11 1.410(15) . ?
C10 H10 0.95 . ?
C11 C12 1.400(15) . ?
C11 C15 1.508(15) . ?
C12 C13 1.370(14) . ?
C12 H12 0.95 . ?
C13 C16 1.513(14) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C22 1.373(15) . ?
C17 C18 1.408(15) . ?
C18 C19 1.375(15) . ?
C18 C23 1.480(16) . ?
C19 C20 1.405(18) . ?
C19 H19 0.95 . ?
C20 C21 1.376(18) . ?
C20 C24 1.531(17) . ?
C21 C22 1.385(15) . ?
C21 H21 0.95 . ?
C22 C25 1.502(15) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 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
O1 C1 Re1 177.9(11) . . ?
O2 C2 Re1 178.3(10) . . ?
O3 C3 Re1 178.5(12) . . ?
C3 Re1 C1 93.7(5) . . ?
C3 Re1 C2 87.1(5) . . ?
C1 Re1 C2 91.9(5) . . ?
C3 Re1 S2 95.7(4) . . ?
C1 Re1 S2 97.5(4) . . ?
C2 Re1 S2 170.0(3) . . ?
C3 Re1 S1 92.1(4) . . ?
C1 Re1 S1 166.4(4) . . ?
C2 Re1 S1 100.7(3) . . ?
S2 Re1 S1 69.71(9) . . ?
C3 Re1 Br1 179.3(4) . . ?
C1 Re1 Br1 86.9(4) . . ?
C2 Re1 Br1 92.5(3) . . ?
S2 Re1 Br1 84.60(7) . . ?
S1 Re1 Br1 87.43(7) . . ?
C4 S1 Re1 85.6(3) . . ?
C4 S2 Re1 87.6(4) . . ?
C5 C4 S2 120.7(8) . . ?
C5 C4 S1 122.4(8) . . ?
S2 C4 S1 116.9(6) . . ?
N1 C5 N2 114.5(9) . . ?
N1 C5 C4 121.1(9) . . ?
N2 C5 C4 124.4(9) . . ?
C5 N1 C8 129.1(9) . . ?
C5 N1 C6 109.8(8) . . ?
C8 N1 C6 120.4(8) . . ?
N1 C6 C7 102.5(8) . . ?
N1 C6 H6A 111.3 . . ?
C7 C6 H6A 111.3 . . ?
N1 C6 H6B 111.3 . . ?
C7 C6 H6B 111.3 . . ?
H6A C6 H6B 109.2 . . ?
N2 C7 C6 103.5(8) . . ?
N2 C7 H7A 111.1 . . ?
C6 C7 H7A 111.1 . . ?
N2 C7 H7B 111.1 . . ?
C6 C7 H7B 111.1 . . ?
H7A C7 H7B 109 . . ?
C5 N2 C17 127.8(9) . . ?
C5 N2 C7 109.5(8) . . ?
C17 N2 C7 121.2(8) . . ?
C13 C8 C9 120.8(10) . . ?
C13 C8 N1 120.1(10) . . ?
C9 C8 N1 119.0(9) . . ?
C10 C9 C8 119.0(10) . . ?
C10 C9 C14 119.8(10) . . ?
C8 C9 C14 121.2(10) . . ?
C9 C10 C11 121.1(11) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 118.1(10) . . ?
C12 C11 C15 120.5(11) . . ?
C10 C11 C15 121.4(10) . . ?
C13 C12 C11 121.7(11) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C8 119.2(10) . . ?
C12 C13 C16 119.1(10) . . ?
C8 C13 C16 121.7(10) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 122.6(11) . . ?
C22 C17 N2 120.4(10) . . ?
C18 C17 N2 116.9(10) . . ?
C19 C18 C17 116.6(11) . . ?
C19 C18 C23 119.3(11) . . ?
C17 C18 C23 124.0(11) . . ?
C18 C19 C20 122.4(12) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C21 C20 C19 118.4(12) . . ?
C21 C20 C24 121.0(14) . . ?
C19 C20 C24 120.6(14) . . ?
C20 C21 C22 121.2(12) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C21 118.7(11) . . ?
C17 C22 C25 119.7(10) . . ?
C21 C22 C25 121.5(11) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 S2 C4 C5 -175.1(8) . . . . ?
Re1 S2 C4 S1 4.6(6) . . . . ?
Re1 S1 C4 C5 175.2(9) . . . . ?
Re1 S1 C4 S2 -4.5(6) . . . . ?
S2 C4 C5 N1 51.8(13) . . . . ?
S1 C4 C5 N1 -127.9(10) . . . . ?
S2 C4 C5 N2 -129.8(10) . . . . ?
S1 C4 C5 N2 50.5(14) . . . . ?
N2 C5 N1 C8 -170.0(10) . . . . ?
C4 C5 N1 C8 8.5(16) . . . . ?
N2 C5 N1 C6 0.3(13) . . . . ?
C4 C5 N1 C6 178.8(9) . . . . ?
C5 N1 C6 C7 1.6(11) . . . . ?
C8 N1 C6 C7 172.9(9) . . . . ?
N1 C6 C7 N2 -2.7(10) . . . . ?
N1 C5 N2 C17 -168.5(10) . . . . ?
C4 C5 N2 C17 13.0(17) . . . . ?
N1 C5 N2 C7 -2.3(13) . . . . ?
C4 C5 N2 C7 179.2(9) . . . . ?
C6 C7 N2 C5 3.1(11) . . . . ?
C6 C7 N2 C17 170.4(9) . . . . ?
C5 N1 C8 C13 76.2(14) . . . . ?
C6 N1 C8 C13 -93.3(12) . . . . ?
C5 N1 C8 C9 -105.1(13) . . . . ?
C6 N1 C8 C9 85.4(12) . . . . ?
C13 C8 C9 C10 -0.5(16) . . . . ?
N1 C8 C9 C10 -179.2(10) . . . . ?
C13 C8 C9 C14 178.4(10) . . . . ?
N1 C8 C9 C14 -0.3(16) . . . . ?
C8 C9 C10 C11 0.8(16) . . . . ?
C14 C9 C10 C11 -178.1(10) . . . . ?
C9 C10 C11 C12 0.2(16) . . . . ?
C9 C10 C11 C15 179.6(11) . . . . ?
C10 C11 C12 C13 -1.6(16) . . . . ?
C15 C11 C12 C13 179.1(10) . . . . ?
C11 C12 C13 C8 1.8(16) . . . . ?
C11 C12 C13 C16 -178.2(10) . . . . ?
C9 C8 C13 C12 -0.8(16) . . . . ?
N1 C8 C13 C12 177.9(9) . . . . ?
C9 C8 C13 C16 179.2(10) . . . . ?
N1 C8 C13 C16 -2.1(16) . . . . ?
C5 N2 C17 C22 -118.1(12) . . . . ?
C7 N2 C17 C22 77.1(13) . . . . ?
C5 N2 C17 C18 66.2(15) . . . . ?
C7 N2 C17 C18 -98.5(11) . . . . ?
C22 C17 C18 C19 2.0(16) . . . . ?
N2 C17 C18 C19 177.5(9) . . . . ?
C22 C17 C18 C23 -176.0(10) . . . . ?
N2 C17 C18 C23 -0.5(16) . . . . ?
C17 C18 C19 C20 -0.9(16) . . . . ?
C23 C18 C19 C20 177.2(11) . . . . ?
C18 C19 C20 C21 -0.4(17) . . . . ?
C18 C19 C20 C24 -178.7(11) . . . . ?
C19 C20 C21 C22 0.7(17) . . . . ?
C24 C20 C21 C22 179.0(11) . . . . ?
C18 C17 C22 C21 -1.7(16) . . . . ?
N2 C17 C22 C21 -177.0(9) . . . . ?
C18 C17 C22 C25 175.9(10) . . . . ?
N2 C17 C22 C25 0.5(15) . . . . ?
C20 C21 C22 C17 0.3(16) . . . . ?
C20 C21 C22 C25 -177.2(11) . . . . ?

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
C6 H6B Br1 0.99 3.04 3.760(11) 131 4_566
C7 H7A Br1 0.99 2.91 3.697(11) 137.3 4_566

####################################################################### 
# 
# 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_Complex5
_database_code_depnum_ccdc_archive 'CCDC 1501952'
_audit_update_record             
;
2016-08-31 deposited with the CCDC.
2016-10-14 downloaded from the CCDC.
;

_audit_creation_date             2016-07-08T12:23:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         '2(C31 H38 Br N2 O3 Re S2), 3(C H2 Cl2)'
_chemical_formula_sum            'C65 H82 Br2 Cl6 N4 O6 Re2 S4'
_chemical_formula_weight         1888.51

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6384(4)
_cell_length_b                   17.8256(7)
_cell_length_c                   17.9214(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.602(2)
_cell_angle_gamma                90
_cell_volume                     3716.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1916
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      28.66
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1868

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

_exptl_absorpt_coefficient_mu    4.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.3548
_exptl_absorpt_correction_T_max  0.5644
_shelx_estimated_absorpt_T_min   0.342
_shelx_estimated_absorpt_T_max   0.734

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_number            49335
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.612
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             9224
_reflns_number_gt                7319
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0216P)²+1.4690P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9224
_refine_ls_number_parameters     423
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0629
_refine_ls_wR_factor_gt          0.0587
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.13

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
Cl Cl 0.1484 0.1585 '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_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
C1 C 0.4544(3) 0.6267(2) 0.1647(2) 0.0223(9) Uani 1 1 d . . . . .
O1 O 0.4389(2) 0.56432(14) 0.17978(19) 0.0347(8) Uani 1 1 d . . . . .
C2 C 0.4252(3) 0.7204(2) 0.0410(2) 0.0219(8) Uani 1 1 d . . . . .
O2 O 0.3881(2) 0.71934(17) -0.01881(17) 0.0356(7) Uani 1 1 d . . . . .
C3 C 0.3342(3) 0.75544(19) 0.1731(2) 0.0221(9) Uani 1 1 d . . . . .
O3 O 0.2431(2) 0.76856(16) 0.19006(18) 0.0352(7) Uani 1 1 d . . . . .
Br1 Br 0.69102(3) 0.68720(2) 0.10234(2) 0.01645(8) Uani 1 1 d . . . . .
Re1 Re 0.48517(2) 0.72903(2) 0.14209(2) 0.01311(4) Uani 1 1 d . . . . .
S1 S 0.55801(7) 0.86095(5) 0.13264(5) 0.01398(17) Uani 1 1 d . . . . .
S2 S 0.57222(7) 0.77093(5) 0.26530(5) 0.01439(17) Uani 1 1 d . . . . .
C4 C 0.5975(3) 0.85274(17) 0.22276(19) 0.0110(7) Uani 1 1 d . . . . .
C5 C 0.6479(3) 0.91719(18) 0.26433(19) 0.0111(7) Uani 1 1 d . . . . .
N1 N 0.7422(2) 0.95267(14) 0.24420(15) 0.0106(6) Uani 1 1 d . . . . .
C6 C 0.7730(3) 1.01121(19) 0.2998(2) 0.0156(7) Uani 1 1 d . . . . .
H6A H 0.7867 1.0601 0.2753 0.019 Uiso 1 1 calc R U . . .
H6B H 0.8423 0.9969 0.3297 0.019 Uiso 1 1 calc R U . . .
C7 C 0.6668(3) 1.01438(18) 0.3482(2) 0.0141(7) Uani 1 1 d . . . . .
H7A H 0.6885 1.0132 0.402 0.017 Uiso 1 1 calc R U . . .
H7B H 0.6205 1.0599 0.3375 0.017 Uiso 1 1 calc R U . . .
N2 N 0.6040(2) 0.94527(14) 0.32516(15) 0.0099(6) Uani 1 1 d . . . . .
C8 C 0.8191(3) 0.93159(18) 0.18601(19) 0.0114(7) Uani 1 1 d . . . . .
C9 C 0.8969(3) 0.87266(18) 0.1992(2) 0.0147(7) Uani 1 1 d . . . . .
C10 C 0.9718(3) 0.8562(2) 0.1421(2) 0.0235(8) Uani 1 1 d . . . . .
H10 H 1.0254 0.8164 0.1485 0.028 Uiso 1 1 calc R U . . .
C11 C 0.9695(3) 0.8966(2) 0.0767(2) 0.0296(10) Uani 1 1 d . . . . .
H11 H 1.0216 0.8844 0.0387 0.036 Uiso 1 1 calc R U . . .
C12 C 0.8928(3) 0.9544(2) 0.0657(2) 0.0233(9) Uani 1 1 d . . . . .
H12 H 0.893 0.9817 0.0202 0.028 Uiso 1 1 calc R U . . .
C13 C 0.8144(3) 0.97380(18) 0.1200(2) 0.0164(7) Uani 1 1 d . . . . .
C14 C 0.9071(3) 0.83071(19) 0.2729(2) 0.0175(8) Uani 1 1 d . . . . .
H14 H 0.8403 0.845 0.3038 0.021 Uiso 1 1 calc R U . . .
C15 C 1.0172(3) 0.8541(2) 0.3150(2) 0.0258(9) Uani 1 1 d . . . . .
H15A H 1.084 0.8394 0.2862 0.039 Uiso 1 1 calc R U . . .
H15B H 1.021 0.8292 0.3638 0.039 Uiso 1 1 calc R U . . .
H15C H 1.0174 0.9086 0.3221 0.039 Uiso 1 1 calc R U . . .
C16 C 0.9051(3) 0.74562(19) 0.2624(2) 0.0249(9) Uani 1 1 d . . . . .
H16A H 0.835 0.7312 0.2344 0.037 Uiso 1 1 calc R U . . .
H16B H 0.9065 0.721 0.3113 0.037 Uiso 1 1 calc R U . . .
H16C H 0.9725 0.7301 0.2347 0.037 Uiso 1 1 calc R U . . .
C17 C 0.7350(3) 1.04016(19) 0.1083(2) 0.0181(8) Uani 1 1 d . . . . .
H17 H 0.6764 1.0388 0.148 0.022 Uiso 1 1 calc R U . . .
C19 C 0.6714(4) 1.0388(2) 0.0326(2) 0.0308(10) Uani 1 1 d . . . . .
H19A H 0.7267 1.0448 -0.0072 0.046 Uiso 1 1 calc R U . . .
H19B H 0.6156 1.08 0.0301 0.046 Uiso 1 1 calc R U . . .
H19C H 0.6311 0.9909 0.0264 0.046 Uiso 1 1 calc R U . . .
C18 C 0.8026(4) 1.1138(2) 0.1168(2) 0.0292(10) Uani 1 1 d . . . . .
H18A H 0.8374 1.1167 0.1671 0.044 Uiso 1 1 calc R U . . .
H18B H 0.7504 1.1564 0.1087 0.044 Uiso 1 1 calc R U . . .
H18C H 0.8632 1.1154 0.0799 0.044 Uiso 1 1 calc R U . . .
C20 C 0.4923(3) 0.92795(17) 0.35478(19) 0.0104(7) Uani 1 1 d . . . . .
C21 C 0.4900(3) 0.88747(17) 0.42137(19) 0.0119(7) Uani 1 1 d . . . . .
C22 C 0.3824(3) 0.87368(19) 0.4507(2) 0.0168(8) Uani 1 1 d . . . . .
H22 H 0.3771 0.8466 0.4962 0.02 Uiso 1 1 calc R U . . .
C23 C 0.2836(3) 0.89875(19) 0.4147(2) 0.0191(8) Uani 1 1 d . . . . .
H23 H 0.211 0.8884 0.4354 0.023 Uiso 1 1 calc R U . . .
C24 C 0.2888(3) 0.93878(19) 0.3488(2) 0.0183(8) Uani 1 1 d . . . . .
H24 H 0.2197 0.9554 0.3247 0.022 Uiso 1 1 calc R U . . .
C25 C 0.3942(3) 0.95508(18) 0.31727(19) 0.0121(7) Uani 1 1 d . . . . .
C26 C 0.5966(3) 0.85899(18) 0.46280(19) 0.0137(7) Uani 1 1 d . . . . .
H26 H 0.6637 0.8653 0.4297 0.016 Uiso 1 1 calc R U . . .
C28 C 0.5868(3) 0.77611(18) 0.4825(2) 0.0204(8) Uani 1 1 d . . . . .
H28A H 0.5261 0.7693 0.5188 0.031 Uiso 1 1 calc R U . . .
H28B H 0.6601 0.7584 0.5041 0.031 Uiso 1 1 calc R U . . .
H28C H 0.5677 0.7473 0.4373 0.031 Uiso 1 1 calc R U . . .
C27 C 0.6193(3) 0.9050(2) 0.5335(2) 0.0248(9) Uani 1 1 d . . . . .
H27A H 0.6292 0.9579 0.5202 0.037 Uiso 1 1 calc R U . . .
H27B H 0.6892 0.8867 0.5592 0.037 Uiso 1 1 calc R U . . .
H27C H 0.554 0.9 0.5665 0.037 Uiso 1 1 calc R U . . .
C29 C 0.3960(3) 1.00268(19) 0.2468(2) 0.0154(7) Uani 1 1 d . . . . .
H29 H 0.4749 0.9997 0.2263 0.019 Uiso 1 1 calc R U . . .
C30 C 0.3712(3) 1.08543(18) 0.2651(2) 0.0182(8) Uani 1 1 d . . . . .
H30A H 0.294 1.0898 0.2851 0.027 Uiso 1 1 calc R U . . .
H30B H 0.3758 1.1156 0.2196 0.027 Uiso 1 1 calc R U . . .
H30C H 0.428 1.1035 0.3023 0.027 Uiso 1 1 calc R U . . .
C31 C 0.3101(3) 0.9745(2) 0.1863(2) 0.0229(8) Uani 1 1 d . . . . .
H31A H 0.3235 0.9211 0.177 0.034 Uiso 1 1 calc R U . . .
H31B H 0.3206 1.0028 0.1401 0.034 Uiso 1 1 calc R U . . .
H31C H 0.2315 0.9817 0.2032 0.034 Uiso 1 1 calc R U . . .
Cl1 Cl 0.11340(10) 0.65972(7) 0.43542(7) 0.0423(3) Uani 1 1 d . . . . .
C32 C 0.2534(4) 0.6899(3) 0.4466(4) 0.0579(16) Uani 1 1 d . . . . .
H32A H 0.2803 0.679 0.4983 0.069 Uiso 1 1 calc R U . . .
H32B H 0.2555 0.7449 0.4396 0.069 Uiso 1 1 calc R U . . .
Cl2 Cl 0.34928(10) 0.64805(8) 0.38417(8) 0.0516(3) Uani 1 1 d . . . . .
Cl3 Cl 0.6209(4) 0.4663(3) 0.0079(3) 0.0473(12) Uani 0.5 1 d . . P A -1
C33 C 0.4678(6) 0.4645(4) 0.0095(5) 0.030(2) Uani 0.5 1 d . . P A -1
H33A H 0.4383 0.4215 -0.0203 0.035 Uiso 0.5 1 calc R U P A -1
H33B H 0.4428 0.4582 0.0614 0.035 Uiso 0.5 1 calc R U P A -1
Cl4 Cl 0.4117(4) 0.5486(3) -0.0277(3) 0.0486(11) Uani 0.5 1 d . . P A -1



#----------------------------------------------------------------------------#
#                   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.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.160(4) . ?
C1 Re1 1.905(4) . ?
C2 O2 1.145(5) . ?
C2 Re1 1.929(4) . ?
C3 O3 1.136(4) . ?
C3 Re1 1.916(4) . ?
Br1 Re1 2.6265(4) . ?
Re1 S1 2.5070(8) . ?
Re1 S2 2.5168(9) . ?
S1 C4 1.673(3) . ?
S2 C4 1.675(3) . ?
C4 C5 1.482(4) . ?
C5 N2 1.316(4) . ?
C5 N1 1.325(4) . ?
N1 C8 1.442(4) . ?
N1 C6 1.480(4) . ?
C6 C7 1.530(4) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 N2 1.486(4) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
N2 C20 1.451(4) . ?
C8 C13 1.401(5) . ?
C8 C9 1.403(5) . ?
C9 C10 1.394(5) . ?
C9 C14 1.520(5) . ?
C10 C11 1.375(5) . ?
C10 H10 0.95 . ?
C11 C12 1.374(5) . ?
C11 H11 0.95 . ?
C12 C13 1.396(5) . ?
C12 H12 0.95 . ?
C13 C17 1.512(5) . ?
C14 C15 1.527(5) . ?
C14 C16 1.529(5) . ?
C14 H14 1 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C19 1.527(5) . ?
C17 C18 1.536(5) . ?
C17 H17 1 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C20 C25 1.395(4) . ?
C20 C21 1.395(5) . ?
C21 C22 1.395(5) . ?
C21 C26 1.516(5) . ?
C22 C23 1.377(5) . ?
C22 H22 0.95 . ?
C23 C24 1.383(5) . ?
C23 H23 0.95 . ?
C24 C25 1.395(5) . ?
C24 H24 0.95 . ?
C25 C29 1.522(5) . ?
C26 C28 1.524(4) . ?
C26 C27 1.527(5) . ?
C26 H26 1 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C29 C31 1.539(5) . ?
C29 C30 1.540(5) . ?
C29 H29 1 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
Cl1 C32 1.722(5) . ?
C32 Cl2 1.766(5) . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
Cl3 C33 1.784(9) . ?
C33 Cl4 1.760(9) . ?
C33 H33A 0.99 . ?
C33 H33B 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
O1 C1 Re1 177.8(3) . . ?
O2 C2 Re1 176.3(3) . . ?
O3 C3 Re1 177.3(3) . . ?
C1 Re1 C3 89.67(15) . . ?
C1 Re1 C2 93.35(17) . . ?
C3 Re1 C2 88.90(16) . . ?
C1 Re1 S1 168.12(12) . . ?
C3 Re1 S1 95.95(10) . . ?
C2 Re1 S1 97.21(11) . . ?
C1 Re1 S2 99.83(13) . . ?
C3 Re1 S2 91.31(12) . . ?
C2 Re1 S2 166.82(11) . . ?
S1 Re1 S2 69.66(3) . . ?
C1 Re1 Br1 87.95(10) . . ?
C3 Re1 Br1 177.55(11) . . ?
C2 Re1 Br1 91.82(11) . . ?
S1 Re1 Br1 86.29(2) . . ?
S2 Re1 Br1 88.53(2) . . ?
C4 S1 Re1 86.38(11) . . ?
C4 S2 Re1 86.01(12) . . ?
C5 C4 S1 120.8(2) . . ?
C5 C4 S2 121.2(3) . . ?
S1 C4 S2 117.94(19) . . ?
N2 C5 N1 112.8(3) . . ?
N2 C5 C4 123.6(3) . . ?
N1 C5 C4 123.6(3) . . ?
C5 N1 C8 127.4(3) . . ?
C5 N1 C6 109.9(3) . . ?
C8 N1 C6 121.8(3) . . ?
N1 C6 C7 103.0(3) . . ?
N1 C6 H6A 111.2 . . ?
C7 C6 H6A 111.2 . . ?
N1 C6 H6B 111.2 . . ?
C7 C6 H6B 111.2 . . ?
H6A C6 H6B 109.1 . . ?
N2 C7 C6 102.2(2) . . ?
N2 C7 H7A 111.3 . . ?
C6 C7 H7A 111.3 . . ?
N2 C7 H7B 111.3 . . ?
C6 C7 H7B 111.3 . . ?
H7A C7 H7B 109.2 . . ?
C5 N2 C20 126.5(3) . . ?
C5 N2 C7 110.2(3) . . ?
C20 N2 C7 120.9(2) . . ?
C13 C8 C9 123.6(3) . . ?
C13 C8 N1 117.4(3) . . ?
C9 C8 N1 118.9(3) . . ?
C10 C9 C8 116.6(3) . . ?
C10 C9 C14 119.9(3) . . ?
C8 C9 C14 123.3(3) . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 121.4(4) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C12 C13 C8 116.4(3) . . ?
C12 C13 C17 120.4(3) . . ?
C8 C13 C17 123.1(3) . . ?
C9 C14 C15 109.9(3) . . ?
C9 C14 C16 112.4(3) . . ?
C15 C14 C16 110.0(3) . . ?
C9 C14 H14 108.2 . . ?
C15 C14 H14 108.2 . . ?
C16 C14 H14 108.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 C19 113.0(3) . . ?
C13 C17 C18 110.2(3) . . ?
C19 C17 C18 109.6(3) . . ?
C13 C17 H17 108 . . ?
C19 C17 H17 108 . . ?
C18 C17 H17 108 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C25 C20 C21 123.8(3) . . ?
C25 C20 N2 118.6(3) . . ?
C21 C20 N2 117.5(3) . . ?
C22 C21 C20 116.9(3) . . ?
C22 C21 C26 119.2(3) . . ?
C20 C21 C26 123.9(3) . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 120.9(3) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C20 116.7(3) . . ?
C24 C25 C29 119.0(3) . . ?
C20 C25 C29 124.3(3) . . ?
C21 C26 C28 111.9(3) . . ?
C21 C26 C27 110.3(3) . . ?
C28 C26 C27 110.0(3) . . ?
C21 C26 H26 108.2 . . ?
C28 C26 H26 108.2 . . ?
C27 C26 H26 108.2 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C29 C31 112.3(3) . . ?
C25 C29 C30 110.5(3) . . ?
C31 C29 C30 109.9(3) . . ?
C25 C29 H29 108 . . ?
C31 C29 H29 108 . . ?
C30 C29 H29 108 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Cl1 C32 Cl2 114.0(3) . . ?
Cl1 C32 H32A 108.7 . . ?
Cl2 C32 H32A 108.7 . . ?
Cl1 C32 H32B 108.7 . . ?
Cl2 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
Cl4 C33 Cl3 109.8(4) . . ?
Cl4 C33 H33A 109.7 . . ?
Cl3 C33 H33A 109.7 . . ?
Cl4 C33 H33B 109.7 . . ?
Cl3 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 S1 C4 C5 -176.3(3) . . . . ?
Re1 S1 C4 S2 0.78(17) . . . . ?
Re1 S2 C4 C5 176.3(3) . . . . ?
Re1 S2 C4 S1 -0.78(17) . . . . ?
S1 C4 C5 N2 122.1(3) . . . . ?
S2 C4 C5 N2 -54.9(4) . . . . ?
S1 C4 C5 N1 -57.9(4) . . . . ?
S2 C4 C5 N1 125.1(3) . . . . ?
N2 C5 N1 C8 172.3(3) . . . . ?
C4 C5 N1 C8 -7.7(5) . . . . ?
N2 C5 N1 C6 3.2(4) . . . . ?
C4 C5 N1 C6 -176.8(3) . . . . ?
C5 N1 C6 C7 -10.8(4) . . . . ?
C8 N1 C6 C7 179.4(3) . . . . ?
N1 C6 C7 N2 13.3(3) . . . . ?
N1 C5 N2 C20 169.1(3) . . . . ?
C4 C5 N2 C20 -10.9(5) . . . . ?
N1 C5 N2 C7 6.4(4) . . . . ?
C4 C5 N2 C7 -173.7(3) . . . . ?
C6 C7 N2 C5 -12.5(4) . . . . ?
C6 C7 N2 C20 -176.4(3) . . . . ?
C5 N1 C8 C13 105.9(4) . . . . ?
C6 N1 C8 C13 -86.2(4) . . . . ?
C5 N1 C8 C9 -76.6(4) . . . . ?
C6 N1 C8 C9 91.3(4) . . . . ?
C13 C8 C9 C10 -0.6(5) . . . . ?
N1 C8 C9 C10 -177.9(3) . . . . ?
C13 C8 C9 C14 175.6(3) . . . . ?
N1 C8 C9 C14 -1.7(5) . . . . ?
C8 C9 C10 C11 0.6(5) . . . . ?
C14 C9 C10 C11 -175.7(4) . . . . ?
C9 C10 C11 C12 -0.2(6) . . . . ?
C10 C11 C12 C13 -0.4(6) . . . . ?
C11 C12 C13 C8 0.4(5) . . . . ?
C11 C12 C13 C17 176.8(4) . . . . ?
C9 C8 C13 C12 0.1(5) . . . . ?
N1 C8 C13 C12 177.5(3) . . . . ?
C9 C8 C13 C17 -176.2(3) . . . . ?
N1 C8 C13 C17 1.1(5) . . . . ?
C10 C9 C14 C15 69.7(4) . . . . ?
C8 C9 C14 C15 -106.4(4) . . . . ?
C10 C9 C14 C16 -53.1(4) . . . . ?
C8 C9 C14 C16 130.9(3) . . . . ?
C12 C13 C17 C19 50.0(5) . . . . ?
C8 C13 C17 C19 -133.8(4) . . . . ?
C12 C13 C17 C18 -73.0(4) . . . . ?
C8 C13 C17 C18 103.2(4) . . . . ?
C5 N2 C20 C25 -71.8(4) . . . . ?
C7 N2 C20 C25 89.3(4) . . . . ?
C5 N2 C20 C21 110.9(4) . . . . ?
C7 N2 C20 C21 -88.1(4) . . . . ?
C25 C20 C21 C22 0.4(5) . . . . ?
N2 C20 C21 C22 177.6(3) . . . . ?
C25 C20 C21 C26 -179.0(3) . . . . ?
N2 C20 C21 C26 -1.8(5) . . . . ?
C20 C21 C22 C23 0.5(5) . . . . ?
C26 C21 C22 C23 179.9(3) . . . . ?
C21 C22 C23 C24 -0.5(5) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C23 C24 C25 C20 1.1(5) . . . . ?
C23 C24 C25 C29 -176.9(3) . . . . ?
C21 C20 C25 C24 -1.2(5) . . . . ?
N2 C20 C25 C24 -178.3(3) . . . . ?
C21 C20 C25 C29 176.7(3) . . . . ?
N2 C20 C25 C29 -0.5(5) . . . . ?
C22 C21 C26 C28 50.6(4) . . . . ?
C20 C21 C26 C28 -130.0(3) . . . . ?
C22 C21 C26 C27 -72.1(4) . . . . ?
C20 C21 C26 C27 107.3(4) . . . . ?
C24 C25 C29 C31 -49.3(4) . . . . ?
C20 C25 C29 C31 132.8(3) . . . . ?
C24 C25 C29 C30 73.8(4) . . . . ?
C20 C25 C29 C30 -104.0(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
C33 H33A Br1 0.99 2.84 3.812(9) 168.2 3_665

####################################################################### 
# 
# 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_Comlex6
_database_code_depnum_ccdc_archive 'CCDC 1501953'
_audit_update_record             
;
2016-08-31 deposited with the CCDC.
2016-10-14 downloaded from the CCDC.
;

_audit_creation_date             2016-07-08T09:19:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C24 H24 N2 O8 Re2 S2 '
_chemical_formula_sum            'C24 H24 N2 O8 Re2 S2 '
_chemical_formula_weight         904.97
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P 31 2 1'
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_Int_Tables_number      152
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   12.578(2)
_cell_length_b                   12.578(2)
_cell_length_c                   15.381(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2107.5(10)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1881
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.24
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1284

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

_exptl_absorpt_coefficient_mu    8.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.079
_exptl_absorpt_correction_T_max  0.206
_shelx_estimated_absorpt_T_min   0.116
_shelx_estimated_absorpt_T_max   0.372

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_number            100588
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.869
_diffrn_reflns_theta_max         32.024
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_coverage         0.791
_reflns_number_total             4903
_reflns_number_gt                4676
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0145P)²+2.4957P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4903
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_ref         0.0439
_refine_ls_wR_factor_gt          0.0434
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1972 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(4)
_refine_diff_density_max         2.234
_refine_diff_density_min         -1.49
_refine_diff_density_rms         0.147

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 '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_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
C1 C 0.1286(4) 0.0467(5) 0.7404(3) 0.0183(10) Uani 1 1 d . . . . .
O1 O 0.0663(4) 0.0892(4) 0.7453(2) 0.0269(9) Uani 1 1 d . . . . .
C2 C 0.2292(5) -0.0434(4) 0.6137(3) 0.0192(9) Uani 1 1 d . . . . .
O2 O 0.2194(4) -0.0578(3) 0.5388(2) 0.0265(8) Uani 1 1 d . . . . .
C3 C 0.1079(4) -0.1867(5) 0.7632(3) 0.0181(9) Uani 1 1 d . . . . .
O3 O 0.0315(4) -0.2856(4) 0.7766(2) 0.0264(8) Uani 1 1 d . . . . .
C4 C 0.3807(4) 0.1545(5) 0.7311(3) 0.0190(10) Uani 1 1 d . . . . .
O4 O 0.4630(4) 0.2508(4) 0.7270(3) 0.0282(9) Uani 1 1 d . . . . .
Re1 Re 0.24063(2) -0.01592(2) 0.73737(2) 0.01317(4) Uani 1 1 d . . . . .
S1 S 0.39990(10) -0.07407(11) 0.74875(7) 0.0159(2) Uani 1 1 d . . . . .
C5 C 0.4918(5) 0 0.8333 0.0145(11) Uani 1 2 d S T P . .
C6 C 0.6094(5) 0 0.8333 0.0144(12) Uani 1 2 d S T P . .
N1 N 0.7083(4) 0.0731(4) 0.7850(3) 0.0171(8) Uani 1 1 d . . . . .
C7 C 0.7989(5) 0.0450(5) 0.8031(3) 0.0207(10) Uani 1 1 d . . . . .
H7 H 0.8783 0.0821 0.7777 0.025 Uiso 1 1 calc R U . . .
C8 C 0.7153(5) 0.1678(5) 0.7243(3) 0.0176(9) Uani 1 1 d . . . . .
H8 H 0.6419 0.1769 0.735 0.021 Uiso 1 1 calc R U . . .
C9 C 0.7099(5) 0.1285(5) 0.6301(3) 0.0210(10) Uani 1 1 d . . . . .
H9A H 0.6355 0.0476 0.6206 0.025 Uiso 1 1 calc R U . . .
H9B H 0.7827 0.121 0.6164 0.025 Uiso 1 1 calc R U . . .
C10 C 0.7067(5) 0.2249(5) 0.5710(3) 0.0247(11) Uani 1 1 d . . . . .
H10A H 0.7075 0.202 0.5095 0.03 Uiso 1 1 calc R U . . .
H10B H 0.6296 0.226 0.5813 0.03 Uiso 1 1 calc R U . . .
C11 C 0.8161(5) 0.3533(5) 0.5874(3) 0.0243(11) Uani 1 1 d . . . . .
H11A H 0.8077 0.4139 0.5514 0.029 Uiso 1 1 calc R U . . .
H11B H 0.893 0.3553 0.5703 0.029 Uiso 1 1 calc R U . . .
C12 C 0.8228(5) 0.3876(5) 0.6836(3) 0.0234(10) Uani 1 1 d . . . . .
H12A H 0.8964 0.4689 0.6936 0.028 Uiso 1 1 calc R U . . .
H12B H 0.7495 0.3935 0.6991 0.028 Uiso 1 1 calc R U . . .
C13 C 0.8290(4) 0.2917(5) 0.7415(3) 0.0215(10) Uani 1 1 d . . . . .
H13A H 0.9039 0.2878 0.7281 0.026 Uiso 1 1 calc R U . . .
H13B H 0.8318 0.3143 0.8034 0.026 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.152(6) . ?
C1 Re1 1.929(5) . ?
C2 O2 1.162(6) . ?
C2 Re1 1.926(5) . ?
C3 O3 1.148(6) . ?
C3 Re1 1.993(5) . ?
C4 O4 1.135(6) . ?
C4 Re1 1.983(5) . ?
Re1 S1 2.4586(13) . ?
Re1 Re1 2.9722(8) 5_556 ?
S1 C5 1.680(3) . ?
C5 C6 1.478(9) . ?
C5 S1 1.679(3) 5_556 ?
C6 N1 1.343(5) 5_556 ?
C6 N1 1.343(5) . ?
N1 C7 1.379(6) . ?
N1 C8 1.481(6) . ?
C7 C7 1.351(10) 5_556 ?
C7 H7 0.95 . ?
C8 C9 1.520(7) . ?
C8 C13 1.522(7) . ?
C8 H8 1 . ?
C9 C10 1.532(7) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 C11 1.531(8) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 C12 1.531(7) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 C13 1.532(7) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 H13A 0.99 . ?
C13 H13B 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
O1 C1 Re1 176.2(4) . . ?
O2 C2 Re1 177.3(5) . . ?
O3 C3 Re1 178.8(4) . . ?
O4 C4 Re1 178.1(4) . . ?
C1 Re1 C2 95.3(2) . . ?
C1 Re1 C4 89.7(2) . . ?
C2 Re1 C4 95.3(2) . . ?
C1 Re1 C3 92.6(2) . . ?
C2 Re1 C3 93.23(19) . . ?
C4 Re1 C3 170.89(19) . . ?
C1 Re1 S1 172.06(15) . . ?
C2 Re1 S1 90.91(15) . . ?
C4 Re1 S1 84.81(14) . . ?
C3 Re1 S1 91.90(15) . . ?
C1 Re1 Re1 86.25(14) . 5_556 ?
C2 Re1 Re1 177.60(14) . 5_556 ?
C4 Re1 Re1 86.49(14) . 5_556 ?
C3 Re1 Re1 84.89(13) . 5_556 ?
S1 Re1 Re1 87.67(3) . 5_556 ?
C5 S1 Re1 109.13(19) . . ?
C6 C5 S1 114.28(19) . 5_556 ?
C6 C5 S1 114.29(19) . . ?
S1 C5 S1 131.4(4) 5_556 . ?
N1 C6 N1 108.5(6) 5_556 . ?
N1 C6 C5 125.8(3) 5_556 . ?
N1 C6 C5 125.8(3) . . ?
C6 N1 C7 108.3(4) . . ?
C6 N1 C8 124.2(4) . . ?
C7 N1 C8 127.5(4) . . ?
C7 C7 N1 107.5(3) 5_556 . ?
C7 C7 H7 126.3 5_556 . ?
N1 C7 H7 126.3 . . ?
N1 C8 C9 111.4(4) . . ?
N1 C8 C13 111.2(4) . . ?
C9 C8 C13 111.4(4) . . ?
N1 C8 H8 107.5 . . ?
C9 C8 H8 107.5 . . ?
C13 C8 H8 107.5 . . ?
C8 C9 C10 108.8(4) . . ?
C8 C9 H9A 109.9 . . ?
C10 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C11 C10 C9 111.8(4) . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C9 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 C12 110.5(4) . . ?
C10 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C13 C12 C11 110.9(4) . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C8 C13 C12 108.3(4) . . ?
C8 C13 H13A 110 . . ?
C12 C13 H13A 110 . . ?
C8 C13 H13B 110 . . ?
C12 C13 H13B 110 . . ?
H13A C13 H13B 108.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 S1 C5 C6 -164.25(3) . . . . ?
Re1 S1 C5 S1 15.75(3) . . . 5_556 ?
S1 C5 C6 N1 78.8(2) 5_556 . . 5_556 ?
S1 C5 C6 N1 -101.2(2) . . . 5_556 ?
S1 C5 C6 N1 -101.2(2) 5_556 . . . ?
S1 C5 C6 N1 78.8(2) . . . . ?
N1 C6 N1 C7 0.2(3) 5_556 . . . ?
C5 C6 N1 C7 -179.8(3) . . . . ?
N1 C6 N1 C8 -179.0(5) 5_556 . . . ?
C5 C6 N1 C8 1.0(5) . . . . ?
C6 N1 C7 C7 -0.6(7) . . . 5_556 ?
C8 N1 C7 C7 178.6(5) . . . 5_556 ?
C6 N1 C8 C9 -106.9(5) . . . . ?
C7 N1 C8 C9 73.9(6) . . . . ?
C6 N1 C8 C13 128.1(4) . . . . ?
C7 N1 C8 C13 -51.0(7) . . . . ?
N1 C8 C9 C10 175.4(4) . . . . ?
C13 C8 C9 C10 -59.8(5) . . . . ?
C8 C9 C10 C11 56.1(6) . . . . ?
C9 C10 C11 C12 -54.9(6) . . . . ?
C10 C11 C12 C13 56.2(6) . . . . ?
N1 C8 C13 C12 -173.8(4) . . . . ?
C9 C8 C13 C12 61.3(5) . . . . ?
C11 C12 C13 C8 -58.8(6) . . . . ?

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
C7 H7 O1 0.95 2.37 3.247(6) 152.6 1_655

####################################################################### 
# 
# 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_Complex7
_database_code_depnum_ccdc_archive 'CCDC 1501954'
_audit_update_record             
;
2016-08-31 deposited with the CCDC.
2016-10-14 downloaded from the CCDC.
;

_audit_creation_date             2016-07-08T13:30:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C30 H24 N2 O8 Re2 S2 '
_chemical_formula_sum            'C30 H24 N2 O8 Re2 S2'
_chemical_formula_weight         977.03

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 2/c'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_Int_Tables_number      13
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   18.1803(9)
_cell_length_b                   12.7701(5)
_cell_length_c                   15.0641(8)
_cell_angle_alpha                90
_cell_angle_beta                 114.425(3)
_cell_angle_gamma                90
_cell_volume                     3184.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1940
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      30.57
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       Plate
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856

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

_exptl_absorpt_coefficient_mu    7.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.1668
_exptl_absorpt_correction_T_max  0.3627
_shelx_estimated_absorpt_T_min   0.172
_shelx_estimated_absorpt_T_max   0.8

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_number            69169
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             9710
_reflns_number_gt                9141
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refined as a 2-component twin.
2-axis (   1   0  -2 ) [   0   0  -1 ], Angle () [] =  0.04 Deg, Freq =    50
        *************
 
(-1.000    0.000   -1.000)   (h1)   (h2)                   Nr Overlap =  9702
( 0.000   -1.000    0.000) * (k1) = (k2)                         BASF =  0.37
( 0.000    0.000    1.000)   (l1)   (l2) 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²+5.4341P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9710
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0658
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_restrained_S_all      1.08
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.65
_refine_diff_density_min         -2.388
_refine_diff_density_rms         0.176

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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_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
C1 C 0.0994(3) 0.8464(4) 0.8032(3) 0.0155(9) Uani 1 1 d . . . . .
O1 O 0.1086(2) 0.9325(3) 0.7853(3) 0.0249(8) Uani 1 1 d . . . . .
C2 C 0.1875(3) 0.6886(4) 0.9367(4) 0.0172(9) Uani 1 1 d . . . . .
O2 O 0.2506(2) 0.6773(3) 0.9977(3) 0.0249(8) Uani 1 1 d . . . . .
C3 C 0.1160(3) 0.6513(4) 0.7311(4) 0.0157(9) Uani 1 1 d . . . . .
O3 O 0.1340(2) 0.6198(3) 0.6719(3) 0.0227(8) Uani 1 1 d . . . . .
C4 C 0.0249(3) 0.7553(3) 0.9116(4) 0.0154(9) Uani 1 1 d . . . . .
O4 O -0.0080(2) 0.7859(3) 0.9568(3) 0.0253(8) Uani 1 1 d . . . . .
Re1 Re 0.08108(2) 0.70472(2) 0.83170(2) 0.01268(4) Uani 1 1 d . . . . .
S1 S 0.05506(7) 0.52058(8) 0.85811(9) 0.0146(2) Uani 1 1 d . . . . .
C5 C 0 0.4646(5) 0.75 0.0133(12) Uani 1 2 d S T P . .
C6 C 0 0.3494(5) 0.75 0.0133(12) Uani 1 2 d S T P . .
N1 N 0.0653(2) 0.2864(3) 0.7777(3) 0.0170(8) Uani 1 1 d . . . . .
C7 C 0.0412(3) 0.1828(4) 0.7676(5) 0.0235(11) Uani 1 1 d . . . . .
H7 H 0.0754 0.1231 0.7822 0.028 Uiso 1 1 calc R U . . .
C8 C 0.1479(3) 0.3273(4) 0.8134(4) 0.0154(9) Uani 1 1 d . . . . .
C9 C 0.1730(3) 0.3687(4) 0.7457(4) 0.0161(9) Uani 1 1 d . . . . .
C10 C 0.2465(3) 0.4231(4) 0.7827(4) 0.0190(10) Uani 1 1 d . . . . .
H10 H 0.2659 0.4518 0.7383 0.023 Uiso 1 1 calc R U . . .
C11 C 0.2914(3) 0.4362(4) 0.8809(4) 0.0198(10) Uani 1 1 d . . . . .
C12 C 0.2654(3) 0.3875(4) 0.9462(4) 0.0171(9) Uani 1 1 d . . . . .
H12 H 0.2979 0.3928 1.0142 0.021 Uiso 1 1 calc R U . . .
C13 C 0.1932(3) 0.3316(4) 0.9141(4) 0.0159(9) Uani 1 1 d . . . . .
C14 C 0.1251(3) 0.3579(5) 0.6387(4) 0.0236(11) Uani 1 1 d . . . . .
H14A H 0.1147 0.2836 0.6219 0.035 Uiso 1 1 calc R U . . .
H14B H 0.1553 0.3881 0.6041 0.035 Uiso 1 1 calc R U . . .
H14C H 0.0736 0.395 0.6197 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3666(3) 0.5024(5) 0.9190(4) 0.0274(12) Uani 1 1 d . . . . .
H15A H 0.4056 0.4739 0.896 0.041 Uiso 1 1 calc R U . . .
H15B H 0.3902 0.502 0.9905 0.041 Uiso 1 1 calc R U . . .
H15C H 0.3528 0.5744 0.8954 0.041 Uiso 1 1 calc R U . . .
C16 C 0.1645(3) 0.2835(4) 0.9857(4) 0.0243(11) Uani 1 1 d . . . . .
H16A H 0.1114 0.3121 0.9746 0.036 Uiso 1 1 calc R U . . .
H16B H 0.2031 0.2998 1.0524 0.036 Uiso 1 1 calc R U . . .
H16C H 0.1605 0.2074 0.9767 0.036 Uiso 1 1 calc R U . . .
C1B C 0.4056(3) 0.6155(4) 0.7192(4) 0.0194(9) Uani 1 1 d . . . . .
O1B O 0.3964(3) 0.5284(3) 0.6946(3) 0.0293(9) Uani 1 1 d . . . . .
C2B C 0.3204(3) 0.7757(4) 0.7706(4) 0.0202(10) Uani 1 1 d . . . . .
O2B O 0.2599(3) 0.7858(4) 0.7748(4) 0.0365(11) Uani 1 1 d . . . . .
C3B C 0.3775(3) 0.8107(4) 0.6240(4) 0.0159(9) Uani 1 1 d . . . . .
O3B O 0.3520(2) 0.8440(3) 0.5465(3) 0.0236(8) Uani 1 1 d . . . . .
C4B C 0.4831(3) 0.7175(4) 0.8981(4) 0.0187(10) Uani 1 1 d . . . . .
O4B O 0.5174(3) 0.6950(3) 0.9784(3) 0.0308(9) Uani 1 1 d . . . . .
S1B S 0.44851(6) 0.94399(9) 0.80789(9) 0.0138(2) Uani 1 1 d . . . . .
Re1B Re 0.42225(2) 0.75926(2) 0.76011(2) 0.01247(4) Uani 1 1 d . . . . .
C5B C 0.5 1.0004(5) 0.75 0.0135(12) Uani 1 2 d S T P . .
C6B C 0.5 1.1151(5) 0.75 0.0151(12) Uani 1 2 d S T P . .
N1B N 0.4342(2) 1.1768(3) 0.7152(3) 0.0201(9) Uani 1 1 d . . . . .
C7B C 0.4590(4) 1.2802(4) 0.7292(5) 0.0337(15) Uani 1 1 d . . . . .
H7B H 0.425 1.3401 0.7127 0.04 Uiso 1 1 calc R U . . .
C8B C 0.3517(3) 1.1395(3) 0.6698(4) 0.0175(9) Uani 1 1 d . . . . .
C9B C 0.3225(3) 1.1030(4) 0.5746(4) 0.0200(10) Uani 1 1 d . . . . .
C10B C 0.2451(3) 1.0599(4) 0.5364(4) 0.0202(10) Uani 1 1 d . . . . .
H28 H 0.2233 1.0334 0.4717 0.024 Uiso 1 1 calc R U . . .
C11B C 0.1989(3) 1.0545(4) 0.5901(4) 0.0231(11) Uani 1 1 d . . . . .
C12B C 0.2310(3) 1.0936(4) 0.6835(4) 0.0245(11) Uani 1 1 d . . . . .
H26 H 0.1993 1.0908 0.7202 0.029 Uiso 1 1 calc R U . . .
C13B C 0.3079(3) 1.1371(4) 0.7263(4) 0.0216(10) Uani 1 1 d . . . . .
C14B C 0.3705(3) 1.1103(5) 0.5140(4) 0.0287(12) Uani 1 1 d . . . . .
H32A H 0.3947 1.1802 0.5213 0.043 Uiso 1 1 calc R U . . .
H32B H 0.3348 1.0982 0.4453 0.043 Uiso 1 1 calc R U . . .
H32C H 0.4134 1.0574 0.5359 0.043 Uiso 1 1 calc R U . . .
C15B C 0.1162(3) 1.0037(5) 0.5482(5) 0.0309(13) Uani 1 1 d . . . . .
H31A H 0.1207 0.9315 0.572 0.046 Uiso 1 1 calc R U . . .
H31B H 0.0949 1.0034 0.4769 0.046 Uiso 1 1 calc R U . . .
H31C H 0.0797 1.0432 0.5686 0.046 Uiso 1 1 calc R U . . .
C16B C 0.3422(4) 1.1745(6) 0.8307(5) 0.0347(14) Uani 1 1 d . . . . .
H30A H 0.3846 1.1262 0.8715 0.052 Uiso 1 1 calc R U . . .
H30B H 0.2991 1.1769 0.8538 0.052 Uiso 1 1 calc R U . . .
H30C H 0.3651 1.2447 0.8345 0.052 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.160(6) . ?
C1 Re1 1.920(5) . ?
C2 O2 1.144(6) . ?
C2 Re1 1.938(5) . ?
C3 O3 1.142(6) . ?
C3 Re1 1.991(5) . ?
C4 O4 1.145(6) . ?
C4 Re1 1.982(5) . ?
Re1 S1 2.4632(11) . ?
Re1 Re1 2.9578(4) 2_556 ?
S1 C5 1.679(3) . ?
C5 C6 1.471(9) . ?
C5 S1 1.679(3) 2_556 ?
C6 N1 1.350(5) . ?
C6 N1 1.350(5) 2_556 ?
N1 C7 1.381(6) . ?
N1 C8 1.467(6) . ?
C7 C7 1.369(10) 2_556 ?
C7 H7 0.95 . ?
C8 C9 1.382(7) . ?
C8 C13 1.397(7) . ?
C9 C10 1.400(7) . ?
C9 C14 1.488(7) . ?
C10 C11 1.372(8) . ?
C10 H10 0.95 . ?
C11 C12 1.401(7) . ?
C11 C15 1.504(7) . ?
C12 C13 1.394(7) . ?
C12 H12 0.95 . ?
C13 C16 1.509(7) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C1B O1B 1.161(6) . ?
C1B Re1B 1.921(5) . ?
C2B O2B 1.134(6) . ?
C2B Re1B 1.935(5) . ?
C3B O3B 1.145(6) . ?
C3B Re1B 1.979(5) . ?
C4B O4B 1.144(7) . ?
C4B Re1B 1.982(5) . ?
S1B C5B 1.682(3) . ?
S1B Re1B 2.4550(11) . ?
Re1B Re1B 2.9661(4) 2_656 ?
C5B C6B 1.465(9) . ?
C5B S1B 1.682(3) 2_656 ?
C6B N1B 1.344(5) 2_656 ?
C6B N1B 1.344(5) . ?
N1B C7B 1.382(7) . ?
N1B C8B 1.447(6) . ?
C7B C7B 1.357(12) 2_656 ?
C7B H7B 0.95 . ?
C8B C13B 1.386(8) . ?
C8B C9B 1.389(8) . ?
C9B C10B 1.394(7) . ?
C9B C14B 1.504(7) . ?
C10B C11B 1.388(8) . ?
C10B H28 0.95 . ?
C11B C12B 1.374(8) . ?
C11B C15B 1.514(7) . ?
C12B C13B 1.391(8) . ?
C12B H26 0.95 . ?
C13B C16B 1.509(8) . ?
C14B H32A 0.98 . ?
C14B H32B 0.98 . ?
C14B H32C 0.98 . ?
C15B H31A 0.98 . ?
C15B H31B 0.98 . ?
C15B H31C 0.98 . ?
C16B H30A 0.98 . ?
C16B H30B 0.98 . ?
C16B H30C 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
O1 C1 Re1 178.3(4) . . ?
O2 C2 Re1 178.5(5) . . ?
O3 C3 Re1 178.2(4) . . ?
O4 C4 Re1 178.9(4) . . ?
C1 Re1 C2 94.3(2) . . ?
C1 Re1 C4 90.56(19) . . ?
C2 Re1 C4 97.5(2) . . ?
C1 Re1 C3 90.72(19) . . ?
C2 Re1 C3 93.4(2) . . ?
C4 Re1 C3 168.9(2) . . ?
C1 Re1 S1 176.66(14) . . ?
C2 Re1 S1 87.73(14) . . ?
C4 Re1 S1 91.80(13) . . ?
C3 Re1 S1 86.51(14) . . ?
C1 Re1 Re1 91.13(14) . 2_556 ?
C2 Re1 Re1 173.83(14) . 2_556 ?
C4 Re1 Re1 85.35(14) . 2_556 ?
C3 Re1 Re1 83.58(14) . 2_556 ?
S1 Re1 Re1 86.71(3) . 2_556 ?
C5 S1 Re1 109.10(19) . . ?
C6 C5 S1 115.21(19) . . ?
C6 C5 S1 115.21(19) . 2_556 ?
S1 C5 S1 129.6(4) . 2_556 ?
N1 C6 N1 106.8(6) . 2_556 ?
N1 C6 C5 126.6(3) . . ?
N1 C6 C5 126.6(3) 2_556 . ?
C6 N1 C7 109.8(4) . . ?
C6 N1 C8 122.5(4) . . ?
C7 N1 C8 127.7(4) . . ?
C7 C7 N1 106.8(3) 2_556 . ?
C7 C7 H7 126.6 2_556 . ?
N1 C7 H7 126.6 . . ?
C9 C8 C13 124.1(4) . . ?
C9 C8 N1 117.8(4) . . ?
C13 C8 N1 117.8(4) . . ?
C8 C9 C10 116.6(5) . . ?
C8 C9 C14 122.6(4) . . ?
C10 C9 C14 120.8(5) . . ?
C11 C10 C9 122.3(5) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C12 118.6(4) . . ?
C10 C11 C15 121.5(5) . . ?
C12 C11 C15 119.9(5) . . ?
C13 C12 C11 121.8(5) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C8 116.3(4) . . ?
C12 C13 C16 121.0(5) . . ?
C8 C13 C16 122.6(4) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1B C1B Re1B 179.3(5) . . ?
O2B C2B Re1B 178.6(6) . . ?
O3B C3B Re1B 177.6(4) . . ?
O4B C4B Re1B 178.6(5) . . ?
C5B S1B Re1B 110.00(19) . . ?
C1B Re1B C2B 95.8(2) . . ?
C1B Re1B C3B 92.4(2) . . ?
C2B Re1B C3B 92.9(2) . . ?
C1B Re1B C4B 91.4(2) . . ?
C2B Re1B C4B 94.6(2) . . ?
C3B Re1B C4B 171.08(19) . . ?
C1B Re1B S1B 176.87(16) . . ?
C2B Re1B S1B 87.03(16) . . ?
C3B Re1B S1B 86.06(13) . . ?
C4B Re1B S1B 89.67(15) . . ?
C1B Re1B Re1B 89.87(15) . 2_656 ?
C2B Re1B Re1B 173.66(16) . 2_656 ?
C3B Re1B Re1B 83.94(13) . 2_656 ?
C4B Re1B Re1B 88.04(15) . 2_656 ?
S1B Re1B Re1B 87.25(3) . 2_656 ?
C6B C5B S1B 115.36(19) . 2_656 ?
C6B C5B S1B 115.35(19) . . ?
S1B C5B S1B 129.3(4) 2_656 . ?
N1B C6B N1B 108.3(6) 2_656 . ?
N1B C6B C5B 125.9(3) 2_656 . ?
N1B C6B C5B 125.9(3) . . ?
C6B N1B C7B 108.5(4) . . ?
C6B N1B C8B 124.9(4) . . ?
C7B N1B C8B 126.5(4) . . ?
C7B C7B N1B 107.3(3) 2_656 . ?
C7B C7B H7B 126.4 2_656 . ?
N1B C7B H7B 126.4 . . ?
C13B C8B C9B 123.7(5) . . ?
C13B C8B N1B 117.7(5) . . ?
C9B C8B N1B 118.5(5) . . ?
C8B C9B C10B 116.7(5) . . ?
C8B C9B C14B 122.4(5) . . ?
C10B C9B C14B 121.0(5) . . ?
C11B C10B C9B 122.0(5) . . ?
C11B C10B H28 119 . . ?
C9B C10B H28 119 . . ?
C12B C11B C10B 118.4(5) . . ?
C12B C11B C15B 120.7(5) . . ?
C10B C11B C15B 120.9(5) . . ?
C11B C12B C13B 122.7(5) . . ?
C11B C12B H26 118.7 . . ?
C13B C12B H26 118.7 . . ?
C8B C13B C12B 116.6(5) . . ?
C8B C13B C16B 122.5(5) . . ?
C12B C13B C16B 120.8(5) . . ?
C9B C14B H32A 109.5 . . ?
C9B C14B H32B 109.5 . . ?
H32A C14B H32B 109.5 . . ?
C9B C14B H32C 109.5 . . ?
H32A C14B H32C 109.5 . . ?
H32B C14B H32C 109.5 . . ?
C11B C15B H31A 109.5 . . ?
C11B C15B H31B 109.5 . . ?
H31A C15B H31B 109.5 . . ?
C11B C15B H31C 109.5 . . ?
H31A C15B H31C 109.5 . . ?
H31B C15B H31C 109.5 . . ?
C13B C16B H30A 109.5 . . ?
C13B C16B H30B 109.5 . . ?
H30A C16B H30B 109.5 . . ?
C13B C16B H30C 109.5 . . ?
H30A C16B H30C 109.5 . . ?
H30B C16B H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 S1 C5 C6 162.48(3) . . . . ?
Re1 S1 C5 S1 -17.52(3) . . . 2_556 ?
S1 C5 C6 N1 -57.0(2) . . . . ?
S1 C5 C6 N1 123.0(2) 2_556 . . . ?
S1 C5 C6 N1 123.0(2) . . . 2_556 ?
S1 C5 C6 N1 -57.0(2) 2_556 . . 2_556 ?
N1 C6 N1 C7 -0.1(3) 2_556 . . . ?
C5 C6 N1 C7 179.9(3) . . . . ?
N1 C6 N1 C8 -179.6(5) 2_556 . . . ?
C5 C6 N1 C8 0.4(5) . . . . ?
C6 N1 C7 C7 0.2(8) . . . 2_556 ?
C8 N1 C7 C7 179.6(6) . . . 2_556 ?
C6 N1 C8 C9 -75.2(6) . . . . ?
C7 N1 C8 C9 105.4(6) . . . . ?
C6 N1 C8 C13 98.5(5) . . . . ?
C7 N1 C8 C13 -80.9(6) . . . . ?
C13 C8 C9 C10 -3.9(7) . . . . ?
N1 C8 C9 C10 169.5(4) . . . . ?
C13 C8 C9 C14 176.7(5) . . . . ?
N1 C8 C9 C14 -9.9(7) . . . . ?
C8 C9 C10 C11 -0.7(7) . . . . ?
C14 C9 C10 C11 178.7(5) . . . . ?
C9 C10 C11 C12 4.4(7) . . . . ?
C9 C10 C11 C15 -174.8(5) . . . . ?
C10 C11 C12 C13 -3.7(7) . . . . ?
C15 C11 C12 C13 175.5(5) . . . . ?
C11 C12 C13 C8 -0.4(7) . . . . ?
C11 C12 C13 C16 -177.4(5) . . . . ?
C9 C8 C13 C12 4.4(7) . . . . ?
N1 C8 C13 C12 -168.9(4) . . . . ?
C9 C8 C13 C16 -178.7(5) . . . . ?
N1 C8 C13 C16 8.0(7) . . . . ?
Re1B S1B C5B C6B 163.56(3) . . . . ?
Re1B S1B C5B S1B -16.44(3) . . . 2_656 ?
S1B C5B C6B N1B -57.5(3) 2_656 . . 2_656 ?
S1B C5B C6B N1B 122.5(3) . . . 2_656 ?
S1B C5B C6B N1B 122.5(3) 2_656 . . . ?
S1B C5B C6B N1B -57.5(3) . . . . ?
N1B C6B N1B C7B -0.6(4) 2_656 . . . ?
C5B C6B N1B C7B 179.4(4) . . . . ?
N1B C6B N1B C8B 178.8(6) 2_656 . . . ?
C5B C6B N1B C8B -1.2(6) . . . . ?
C6B N1B C7B C7B 1.5(10) . . . 2_656 ?
C8B N1B C7B C7B -177.8(7) . . . 2_656 ?
C6B N1B C8B C13B 100.0(5) . . . . ?
C7B N1B C8B C13B -80.8(7) . . . . ?
C6B N1B C8B C9B -76.5(6) . . . . ?
C7B N1B C8B C9B 102.7(7) . . . . ?
C13B C8B C9B C10B -1.4(7) . . . . ?
N1B C8B C9B C10B 174.9(4) . . . . ?
C13B C8B C9B C14B 177.8(5) . . . . ?
N1B C8B C9B C14B -5.9(7) . . . . ?
C8B C9B C10B C11B 0.7(7) . . . . ?
C14B C9B C10B C11B -178.5(5) . . . . ?
C9B C10B C11B C12B 0.3(7) . . . . ?
C9B C10B C11B C15B -177.7(5) . . . . ?
C10B C11B C12B C13B -0.7(8) . . . . ?
C15B C11B C12B C13B 177.3(5) . . . . ?
C9B C8B C13B C12B 1.0(7) . . . . ?
N1B C8B C13B C12B -175.3(4) . . . . ?
C9B C8B C13B C16B 178.2(5) . . . . ?
N1B C8B C13B C16B 1.9(7) . . . . ?
C11B C12B C13B C8B 0.1(8) . . . . ?
C11B C12B C13B C16B -177.1(5) . . . . ?

####################################################################### 
# 
# 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_Complex8
_database_code_depnum_ccdc_archive 'CCDC 1501955'
_audit_update_record             
;
2016-08-31 deposited with the CCDC.
2016-10-14 downloaded from the CCDC.
;

_audit_creation_date             2016-07-11T10:52:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         'C36 H36 N2 O8 Re2 S2, C6 H14'
_chemical_formula_sum            'C42 H50 N2 O8 Re2 S2'
_chemical_formula_weight         1147.36

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   18.3361(9)
_cell_length_b                   17.6894(9)
_cell_length_c                   28.8013(17)
_cell_angle_alpha                90
_cell_angle_beta                 101.112(3)
_cell_angle_gamma                90
_cell_volume                     9166.7(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1829
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      25.87
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4496

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

_exptl_absorpt_coefficient_mu    5.418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS-2014/5'
_exptl_absorpt_correction_T_min  0.218
_exptl_absorpt_correction_T_max  0.390
_shelx_estimated_absorpt_T_min   0.209
_shelx_estimated_absorpt_T_max   0.671

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_number            59453
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.614
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             9388
_reflns_number_gt                7622
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0211P)²+30.5151P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9388
_refine_ls_number_parameters     567
_refine_ls_number_restraints     21
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0663
_refine_ls_wR_factor_gt          0.0614
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.136

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 '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_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
C1 C 0.2437(3) 0.7220(3) 0.06212(19) 0.0260(11) Uani 1 1 d . . . . .
O1 O 0.29672(19) 0.7517(2) 0.05495(14) 0.0370(10) Uani 1 1 d . . . . .
C2 C 0.1577(3) 0.6001(3) 0.02368(18) 0.0257(11) Uani 1 1 d . . . . .
O2 O 0.1581(2) 0.5576(2) -0.00632(13) 0.0340(9) Uani 1 1 d . . . . .
C3 C 0.0909(3) 0.7445(3) 0.03185(18) 0.0259(11) Uani 1 1 d . . . . .
O3 O 0.0541(2) 0.7856(2) 0.00748(14) 0.0401(10) Uani 1 1 d . . . . .
C4 C 0.2145(3) 0.6118(3) 0.12575(19) 0.0247(11) Uani 1 1 d . . . . .
O4 O 0.2464(2) 0.5768(2) 0.15663(13) 0.0342(9) Uani 1 1 d . . . . .
S1 S 0.04779(6) 0.60651(7) 0.09366(4) 0.0188(2) Uani 1 1 d . . . . .
Re1 Re 0.15556(2) 0.67195(2) 0.07395(2) 0.01722(5) Uani 1 1 d . . . . .
C5 C 0.0422(2) 0.6216(2) 0.15057(16) 0.0160(9) Uani 1 1 d . . . . .
C6 C -0.0099(2) 0.5704(2) 0.16802(15) 0.0141(9) Uani 1 1 d . . . . .
N1 N 0.00002(19) 0.4966(2) 0.17789(13) 0.0157(8) Uani 1 1 d . . . . .
C7 C -0.0624(2) 0.4675(3) 0.19178(16) 0.0173(10) Uani 1 1 d . . . . .
H7 H -0.0694 0.4167 0.2008 0.021 Uiso 1 1 calc R U . . .
C8 C 0.0690(2) 0.4552(3) 0.17915(16) 0.0169(10) Uani 1 1 d . . . . .
C9 C 0.0736(2) 0.4085(3) 0.14155(17) 0.0183(10) Uani 1 1 d . . . . .
C10 C 0.1388(3) 0.3653(3) 0.14559(18) 0.0232(11) Uani 1 1 d . . . . .
H10 H 0.1446 0.3314 0.121 0.028 Uiso 1 1 calc R U . . .
C11 C 0.1944(3) 0.3717(3) 0.18509(18) 0.0221(11) Uani 1 1 d . . . . .
H11 H 0.238 0.3418 0.1873 0.026 Uiso 1 1 calc R U . . .
C12 C 0.1881(2) 0.4204(3) 0.22140(18) 0.0211(11) Uani 1 1 d . . . . .
H12 H 0.2281 0.4251 0.2477 0.025 Uiso 1 1 calc R U . . .
C13 C 0.1237(2) 0.4631(2) 0.22005(17) 0.0186(10) Uani 1 1 d . . . . .
C14 C 0.0123(3) 0.4021(3) 0.09740(17) 0.0212(10) Uani 1 1 d . . . . .
H14 H -0.0207 0.4473 0.0967 0.025 Uiso 1 1 calc R U . . .
C15 C -0.0355(3) 0.3317(3) 0.09932(18) 0.0272(12) Uani 1 1 d . . . . .
H15A H -0.004 0.2865 0.1018 0.041 Uiso 1 1 calc R U . . .
H15B H -0.0737 0.3287 0.0705 0.041 Uiso 1 1 calc R U . . .
H15C H -0.0593 0.3347 0.1269 0.041 Uiso 1 1 calc R U . . .
C16 C 0.0435(3) 0.4027(3) 0.05210(17) 0.0287(12) Uani 1 1 d . . . . .
H16A H 0.0769 0.446 0.0525 0.043 Uiso 1 1 calc R U . . .
H16B H 0.0027 0.4065 0.0247 0.043 Uiso 1 1 calc R U . . .
H16C H 0.0712 0.3558 0.05 0.043 Uiso 1 1 calc R U . . .
C17 C 0.1135(3) 0.5130(3) 0.26136(17) 0.0228(11) Uani 1 1 d . . . . .
H17 H 0.079 0.5549 0.2482 0.027 Uiso 1 1 calc R U . . .
C18 C 0.0762(3) 0.4689(3) 0.29630(19) 0.0350(13) Uani 1 1 d . . . . .
H18A H 0.0314 0.4439 0.2791 0.053 Uiso 1 1 calc R U . . .
H18B H 0.0627 0.5038 0.3197 0.053 Uiso 1 1 calc R U . . .
H18C H 0.1108 0.4308 0.3125 0.053 Uiso 1 1 calc R U . . .
C19 C 0.1861(3) 0.5495(3) 0.2868(2) 0.0401(15) Uani 1 1 d . . . . .
H19A H 0.22 0.5102 0.3021 0.06 Uiso 1 1 calc R U . . .
H19B H 0.1754 0.5851 0.3107 0.06 Uiso 1 1 calc R U . . .
H19C H 0.2093 0.5767 0.2637 0.06 Uiso 1 1 calc R U . . .
C1B C 0.1785(3) 0.8633(3) 0.11212(19) 0.0278(12) Uani 1 1 d . . . . .
O1B O 0.1994(2) 0.9098(2) 0.09004(14) 0.0411(10) Uani 1 1 d . . . . .
C2B C 0.1348(3) 0.8542(3) 0.19894(19) 0.0247(11) Uani 1 1 d . . . . .
O2B O 0.1319(2) 0.8982(2) 0.22856(14) 0.0387(10) Uani 1 1 d . . . . .
C3B C 0.0385(3) 0.8046(3) 0.11459(19) 0.0270(12) Uani 1 1 d . . . . .
O3B O -0.0216(2) 0.8151(2) 0.09574(15) 0.0394(10) Uani 1 1 d . . . . .
C4B C 0.2454(3) 0.7533(3) 0.17686(19) 0.0271(12) Uani 1 1 d . . . . .
O4B O 0.3048(2) 0.7377(2) 0.19286(15) 0.0422(10) Uani 1 1 d . . . . .
S1B S 0.08614(6) 0.68450(7) 0.18974(4) 0.0196(3) Uani 1 1 d . . . . .
Re1B Re 0.14191(2) 0.78501(2) 0.14885(2) 0.01850(6) Uani 1 1 d . . . . .
C7B C -0.1111(2) 0.5241(3) 0.19017(16) 0.0184(10) Uani 1 1 d . . . . .
H7B H -0.1594 0.5211 0.1975 0.022 Uiso 1 1 calc R U . . .
N1B N -0.07775(19) 0.5884(2) 0.17569(13) 0.0137(8) Uani 1 1 d . . . . .
C8B C -0.1133(2) 0.6613(2) 0.16830(17) 0.0164(10) Uani 1 1 d . . . . .
C9B C -0.1532(2) 0.6781(3) 0.12314(17) 0.0193(10) Uani 1 1 d . . . . .
C10B C -0.1918(3) 0.7466(3) 0.11805(18) 0.0250(11) Uani 1 1 d . . . . .
H10B H -0.2192 0.7609 0.0879 0.03 Uiso 1 1 calc R U . . .
C11B C -0.1907(3) 0.7934(3) 0.1560(2) 0.0298(12) Uani 1 1 d . . . . .
H11B H -0.2184 0.8391 0.152 0.036 Uiso 1 1 calc R U . . .
C12B C -0.1500(3) 0.7752(3) 0.20022(19) 0.0270(12) Uani 1 1 d . . . . .
H12B H -0.1496 0.8089 0.226 0.032 Uiso 1 1 calc R U . . .
C13B C -0.1098(2) 0.7086(3) 0.20732(17) 0.0194(10) Uani 1 1 d . . . . .
C14B C -0.1568(3) 0.6240(3) 0.08167(17) 0.0230(11) Uani 1 1 d . . . . .
H14B H -0.1159 0.5862 0.0904 0.028 Uiso 1 1 calc R U . . .
C15B C -0.2308(3) 0.5811(3) 0.07303(18) 0.0265(12) Uani 1 1 d . . . . .
H15D H -0.2365 0.5548 0.1021 0.04 Uiso 1 1 calc R U . . .
H15E H -0.2314 0.5441 0.0476 0.04 Uiso 1 1 calc R U . . .
H15F H -0.2718 0.6169 0.0639 0.04 Uiso 1 1 calc R U . . .
C16B C -0.1456(3) 0.6641(3) 0.03715(19) 0.0350(14) Uani 1 1 d . . . . .
H16D H -0.1863 0.6999 0.0271 0.052 Uiso 1 1 calc R U . . .
H16E H -0.1449 0.6269 0.012 0.052 Uiso 1 1 calc R U . . .
H16F H -0.0982 0.6916 0.0435 0.052 Uiso 1 1 calc R U . . .
C17B C -0.0649(3) 0.6891(3) 0.25606(17) 0.0250(11) Uani 1 1 d . . . . .
H17B H -0.0305 0.6467 0.2521 0.03 Uiso 1 1 calc R U . . .
C18B C -0.1161(3) 0.6614(3) 0.2892(2) 0.0378(14) Uani 1 1 d . . . . .
H18D H -0.1515 0.7014 0.2929 0.057 Uiso 1 1 calc R U . . .
H18E H -0.0861 0.6487 0.3201 0.057 Uiso 1 1 calc R U . . .
H18F H -0.1433 0.6164 0.2755 0.057 Uiso 1 1 calc R U . . .
C19B C -0.0175(3) 0.7557(3) 0.27835(19) 0.0337(13) Uani 1 1 d . . . . .
H19D H 0.0153 0.772 0.2571 0.051 Uiso 1 1 calc R U . . .
H19E H 0.0126 0.74 0.3087 0.051 Uiso 1 1 calc R U . . .
H19F H -0.0499 0.7976 0.2835 0.051 Uiso 1 1 calc R U . . .
C38 C 0.4269(10) 0.8874(8) 0.0987(6) 0.056(4) Uani 0.608(19) 1 d . . P A 1
H38A H 0.4322 0.8413 0.0808 0.084 Uiso 0.608(19) 1 calc R U P A 1
H38B H 0.4033 0.875 0.1255 0.084 Uiso 0.608(19) 1 calc R U P A 1
H38C H 0.4761 0.9093 0.1105 0.084 Uiso 0.608(19) 1 calc R U P A 1
C39 C 0.3794(9) 0.9437(11) 0.0670(6) 0.084(6) Uani 0.608(19) 1 d . . P A 1
H39A H 0.3381 0.9161 0.0469 0.1 Uiso 0.608(19) 1 calc R U P A 1
H39B H 0.3572 0.9789 0.0871 0.1 Uiso 0.608(19) 1 calc R U P A 1
C40 C 0.4161(9) 0.9865(8) 0.0375(8) 0.077(7) Uani 0.608(19) 1 d . . P A 1
H40A H 0.4332 0.9529 0.0142 0.092 Uiso 0.608(19) 1 calc R U P A 1
H40B H 0.4603 1.0113 0.0567 0.092 Uiso 0.608(19) 1 calc R U P A 1
C41 C 0.3601(13) 1.0502(12) 0.0100(8) 0.107(8) Uani 0.608(19) 1 d . . P A 1
H41A H 0.3129 1.0271 -0.0064 0.128 Uiso 0.608(19) 1 calc R U P A 1
H41B H 0.3491 1.0893 0.0322 0.128 Uiso 0.608(19) 1 calc R U P A 1
C42 C 0.4025(10) 1.0829(7) -0.0249(9) 0.092(8) Uani 0.608(19) 1 d . . P A 1
H42A H 0.4152 1.0423 -0.0457 0.11 Uiso 0.608(19) 1 calc R U P A 1
H42B H 0.4495 1.1055 -0.0078 0.11 Uiso 0.608(19) 1 calc R U P A 1
C43 C 0.3533(15) 1.1465(16) -0.0566(11) 0.161(17) Uani 0.608(19) 1 d . . P A 1
H43A H 0.3184 1.1222 -0.0823 0.241 Uiso 0.608(19) 1 calc R U P A 1
H43B H 0.386 1.1806 -0.0699 0.241 Uiso 0.608(19) 1 calc R U P A 1
H43C H 0.3256 1.1755 -0.0367 0.241 Uiso 0.608(19) 1 calc R U P A 1
C38B C 0.4062(17) 0.9083(17) 0.0866(11) 0.062(9) Uiso 0.392(19) 1 d . . P A 2
H38D H 0.418 0.8791 0.0601 0.093 Uiso 0.392(19) 1 calc R U P A 2
H38E H 0.3608 0.8883 0.0952 0.093 Uiso 0.392(19) 1 calc R U P A 2
H38F H 0.4474 0.9043 0.1138 0.093 Uiso 0.392(19) 1 calc R U P A 2
C39B C 0.3936(19) 0.997(2) 0.0711(9) 0.104(10) Uani 0.392(19) 1 d . U P A 2
H39C H 0.3516 1.0179 0.084 0.125 Uiso 0.392(19) 1 calc R U P A 2
H39D H 0.4388 1.0263 0.0841 0.125 Uiso 0.392(19) 1 calc R U P A 2
C40B C 0.3790(19) 1.001(2) 0.0234(12) 0.089(8) Uani 0.392(19) 1 d . U P A 2
H40C H 0.3278 0.9824 0.0122 0.106 Uiso 0.392(19) 1 calc R U P A 2
H40D H 0.4129 0.9659 0.0114 0.106 Uiso 0.392(19) 1 calc R U P A 2
C41B C 0.3847(17) 1.073(2) 0.0012(11) 0.075(7) Uani 0.392(19) 1 d . U P A 2
H41C H 0.4377 1.0872 0.0108 0.09 Uiso 0.392(19) 1 calc R U P A 2
H41D H 0.357 1.1083 0.0181 0.09 Uiso 0.392(19) 1 calc R U P A 2
C42B C 0.3647(14) 1.0948(16) -0.0481(9) 0.070(6) Uani 0.392(19) 1 d . U P A 2
H42C H 0.3917 1.0607 -0.0661 0.084 Uiso 0.392(19) 1 calc R U P A 2
H42D H 0.3111 1.084 -0.0585 0.084 Uiso 0.392(19) 1 calc R U P A 2
C43B C 0.3757(14) 1.163(2) -0.0612(10) 0.063(7) Uani 0.392(19) 1 d . U P A 2
H43D H 0.3446 1.1982 -0.0471 0.094 Uiso 0.392(19) 1 calc R U P A 2
H43E H 0.3626 1.1667 -0.0957 0.094 Uiso 0.392(19) 1 calc R U P A 2
H43F H 0.4281 1.1766 -0.0506 0.094 Uiso 0.392(19) 1 calc R U P A 2



#----------------------------------------------------------------------------#
#                   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.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.159(6) . ?
C1 Re1 1.929(5) . ?
C2 O2 1.146(6) . ?
C2 Re1 1.933(5) . ?
C3 O3 1.138(6) . ?
C3 Re1 1.993(6) . ?
C4 O4 1.147(6) . ?
C4 Re1 1.976(5) . ?
S1 C5 1.683(5) . ?
S1 Re1 2.4493(11) . ?
Re1 Re1B 2.9873(3) . ?
C5 C6 1.473(6) . ?
C5 S1B 1.676(5) . ?
C6 N1 1.341(5) . ?
C6 N1B 1.343(5) . ?
N1 C7 1.384(5) . ?
N1 C8 1.456(5) . ?
C7 C7B 1.336(6) . ?
C7 H7 0.95 . ?
C8 C9 1.377(6) . ?
C8 C13 1.399(6) . ?
C9 C10 1.405(6) . ?
C9 C14 1.531(6) . ?
C10 C11 1.378(7) . ?
C10 H10 0.95 . ?
C11 C12 1.377(7) . ?
C11 H11 0.95 . ?
C12 C13 1.395(6) . ?
C12 H12 0.95 . ?
C13 C17 1.522(7) . ?
C14 C16 1.523(6) . ?
C14 C15 1.529(6) . ?
C14 H14 1 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C19 1.533(7) . ?
C17 C18 1.534(7) . ?
C17 H17 1 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C1B O1B 1.149(6) . ?
C1B Re1B 1.939(5) . ?
C2B O2B 1.164(6) . ?
C2B Re1B 1.915(5) . ?
C3B O3B 1.146(6) . ?
C3B Re1B 1.992(5) . ?
C4B O4B 1.133(6) . ?
C4B Re1B 1.993(5) . ?
S1B Re1B 2.4614(12) . ?
C7B N1B 1.393(5) . ?
C7B H7B 0.95 . ?
N1B C8B 1.442(5) . ?
C8B C13B 1.393(6) . ?
C8B C9B 1.396(6) . ?
C9B C10B 1.397(7) . ?
C9B C14B 1.523(7) . ?
C10B C11B 1.369(7) . ?
C10B H10B 0.95 . ?
C11B C12B 1.383(7) . ?
C11B H11B 0.95 . ?
C12B C13B 1.385(7) . ?
C12B H12B 0.95 . ?
C13B C17B 1.524(7) . ?
C14B C16B 1.514(7) . ?
C14B C15B 1.533(6) . ?
C14B H14B 1 . ?
C15B H15D 0.98 . ?
C15B H15E 0.98 . ?
C15B H15F 0.98 . ?
C16B H16D 0.98 . ?
C16B H16E 0.98 . ?
C16B H16F 0.98 . ?
C17B C19B 1.529(7) . ?
C17B C18B 1.541(7) . ?
C17B H17B 1 . ?
C18B H18D 0.98 . ?
C18B H18E 0.98 . ?
C18B H18F 0.98 . ?
C19B H19D 0.98 . ?
C19B H19E 0.98 . ?
C19B H19F 0.98 . ?
C38 C39 1.51(2) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 C40 1.40(2) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 C41 1.62(3) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 C42 1.50(3) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 C43 1.61(3) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C38B C39B 1.63(4) . ?
C38B H38D 0.98 . ?
C38B H38E 0.98 . ?
C38B H38F 0.98 . ?
C39B C40B 1.35(4) . ?
C39B H39C 0.99 . ?
C39B H39D 0.99 . ?
C40B C41B 1.43(5) . ?
C40B H40C 0.99 . ?
C40B H40D 0.99 . ?
C41B C42B 1.45(5) . ?
C41B H41C 0.99 . ?
C41B H41D 0.99 . ?
C42B C43B 1.29(5) . ?
C42B H42C 0.99 . ?
C42B H42D 0.99 . ?
C43B H43D 0.98 . ?
C43B H43E 0.98 . ?
C43B H43F 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
O1 C1 Re1 179.7(5) . . ?
O2 C2 Re1 179.2(5) . . ?
O3 C3 Re1 179.4(5) . . ?
O4 C4 Re1 177.3(4) . . ?
C5 S1 Re1 110.74(16) . . ?
C1 Re1 C2 91.8(2) . . ?
C1 Re1 C4 91.5(2) . . ?
C2 Re1 C4 97.1(2) . . ?
C1 Re1 C3 91.0(2) . . ?
C2 Re1 C3 93.6(2) . . ?
C4 Re1 C3 168.86(19) . . ?
C1 Re1 S1 176.60(16) . . ?
C2 Re1 S1 89.81(15) . . ?
C4 Re1 S1 85.36(14) . . ?
C3 Re1 S1 91.90(14) . . ?
C1 Re1 Re1B 90.57(15) . . ?
C2 Re1 Re1B 176.28(14) . . ?
C4 Re1 Re1B 85.70(14) . . ?
C3 Re1 Re1B 83.41(14) . . ?
S1 Re1 Re1B 88.02(3) . . ?
C6 C5 S1B 116.0(3) . . ?
C6 C5 S1 113.6(3) . . ?
S1B C5 S1 130.5(3) . . ?
N1 C6 N1B 106.7(4) . . ?
N1 C6 C5 126.9(4) . . ?
N1B C6 C5 126.3(4) . . ?
C6 N1 C7 109.7(4) . . ?
C6 N1 C8 125.3(4) . . ?
C7 N1 C8 124.6(4) . . ?
C7B C7 N1 107.2(4) . . ?
C7B C7 H7 126.4 . . ?
N1 C7 H7 126.4 . . ?
C9 C8 C13 125.4(4) . . ?
C9 C8 N1 117.8(4) . . ?
C13 C8 N1 116.7(4) . . ?
C8 C9 C10 116.2(4) . . ?
C8 C9 C14 123.5(4) . . ?
C10 C9 C14 120.4(4) . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 121.4(4) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 120.7(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C8 115.8(4) . . ?
C12 C13 C17 121.5(4) . . ?
C8 C13 C17 122.7(4) . . ?
C16 C14 C15 110.4(4) . . ?
C16 C14 C9 111.9(4) . . ?
C15 C14 C9 111.4(4) . . ?
C16 C14 H14 107.6 . . ?
C15 C14 H14 107.6 . . ?
C9 C14 H14 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 C19 113.0(4) . . ?
C13 C17 C18 110.8(4) . . ?
C19 C17 C18 110.9(4) . . ?
C13 C17 H17 107.3 . . ?
C19 C17 H17 107.3 . . ?
C18 C17 H17 107.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1B C1B Re1B 179.2(5) . . ?
O2B C2B Re1B 177.5(4) . . ?
O3B C3B Re1B 178.5(5) . . ?
O4B C4B Re1B 177.8(4) . . ?
C5 S1B Re1B 110.35(16) . . ?
C2B Re1B C1B 92.0(2) . . ?
C2B Re1B C3B 93.8(2) . . ?
C1B Re1B C3B 90.1(2) . . ?
C2B Re1B C4B 94.1(2) . . ?
C1B Re1B C4B 91.1(2) . . ?
C3B Re1B C4B 171.9(2) . . ?
C2B Re1B S1B 90.38(15) . . ?
C1B Re1B S1B 175.01(15) . . ?
C3B Re1B S1B 85.34(15) . . ?
C4B Re1B S1B 93.10(15) . . ?
C2B Re1B Re1 177.46(16) . . ?
C1B Re1B Re1 89.90(15) . . ?
C3B Re1B Re1 87.87(14) . . ?
C4B Re1B Re1 84.17(14) . . ?
S1B Re1B Re1 87.83(3) . . ?
C7 C7B N1B 107.0(4) . . ?
C7 C7B H7B 126.5 . . ?
N1B C7B H7B 126.5 . . ?
C6 N1B C7B 109.3(4) . . ?
C6 N1B C8B 126.5(4) . . ?
C7B N1B C8B 124.2(4) . . ?
C13B C8B C9B 123.9(4) . . ?
C13B C8B N1B 118.0(4) . . ?
C9B C8B N1B 118.0(4) . . ?
C8B C9B C10B 116.6(4) . . ?
C8B C9B C14B 122.1(4) . . ?
C10B C9B C14B 121.3(4) . . ?
C11B C10B C9B 120.7(5) . . ?
C11B C10B H10B 119.6 . . ?
C9B C10B H10B 119.6 . . ?
C10B C11B C12B 121.2(5) . . ?
C10B C11B H11B 119.4 . . ?
C12B C11B H11B 119.4 . . ?
C11B C12B C13B 120.7(5) . . ?
C11B C12B H12B 119.7 . . ?
C13B C12B H12B 119.7 . . ?
C12B C13B C8B 116.9(4) . . ?
C12B C13B C17B 120.4(4) . . ?
C8B C13B C17B 122.7(4) . . ?
C16B C14B C9B 112.1(4) . . ?
C16B C14B C15B 110.8(4) . . ?
C9B C14B C15B 109.9(4) . . ?
C16B C14B H14B 107.9 . . ?
C9B C14B H14B 107.9 . . ?
C15B C14B H14B 107.9 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C13B C17B C19B 112.0(4) . . ?
C13B C17B C18B 110.8(4) . . ?
C19B C17B C18B 110.5(4) . . ?
C13B C17B H17B 107.8 . . ?
C19B C17B H17B 107.8 . . ?
C18B C17B H17B 107.8 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17B C19B H19D 109.5 . . ?
C17B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C17B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C38 115.7(14) . . ?
C40 C39 H39A 108.4 . . ?
C38 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
C38 C39 H39B 108.4 . . ?
H39A C39 H39B 107.4 . . ?
C39 C40 C41 109.7(15) . . ?
C39 C40 H40A 109.7 . . ?
C41 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
C41 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C42 C41 C40 103.5(19) . . ?
C42 C41 H41A 111.1 . . ?
C40 C41 H41A 111.1 . . ?
C42 C41 H41B 111.1 . . ?
C40 C41 H41B 111.1 . . ?
H41A C41 H41B 109 . . ?
C41 C42 C43 110(2) . . ?
C41 C42 H42A 109.7 . . ?
C43 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
C43 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39B C38B H38D 109.5 . . ?
C39B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C39B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C40B C39B C38B 109(3) . . ?
C40B C39B H39C 109.9 . . ?
C38B C39B H39C 109.9 . . ?
C40B C39B H39D 109.9 . . ?
C38B C39B H39D 109.9 . . ?
H39C C39B H39D 108.3 . . ?
C39B C40B C41B 119(3) . . ?
C39B C40B H40C 107.5 . . ?
C41B C40B H40C 107.5 . . ?
C39B C40B H40D 107.5 . . ?
C41B C40B H40D 107.5 . . ?
H40C C40B H40D 107 . . ?
C40B C41B C42B 130(3) . . ?
C40B C41B H41C 104.7 . . ?
C42B C41B H41C 104.7 . . ?
C40B C41B H41D 104.7 . . ?
C42B C41B H41D 104.7 . . ?
H41C C41B H41D 105.7 . . ?
C43B C42B C41B 121(3) . . ?
C43B C42B H42C 107.1 . . ?
C41B C42B H42C 107.1 . . ?
C43B C42B H42D 107.1 . . ?
C41B C42B H42D 107.1 . . ?
H42C C42B H42D 106.8 . . ?
C42B C43B H43D 109.5 . . ?
C42B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C42B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 S1 C5 C6 -166.4(3) . . . . ?
Re1 S1 C5 S1B 13.4(4) . . . . ?
S1B C5 C6 N1 -107.2(5) . . . . ?
S1 C5 C6 N1 72.6(5) . . . . ?
S1B C5 C6 N1B 75.0(5) . . . . ?
S1 C5 C6 N1B -105.2(5) . . . . ?
N1B C6 N1 C7 0.3(5) . . . . ?
C5 C6 N1 C7 -177.8(4) . . . . ?
N1B C6 N1 C8 -173.2(4) . . . . ?
C5 C6 N1 C8 8.7(7) . . . . ?
C6 N1 C7 C7B 0.2(5) . . . . ?
C8 N1 C7 C7B 173.8(4) . . . . ?
C6 N1 C8 C9 -103.9(5) . . . . ?
C7 N1 C8 C9 83.6(6) . . . . ?
C6 N1 C8 C13 79.6(6) . . . . ?
C7 N1 C8 C13 -93.0(5) . . . . ?
C13 C8 C9 C10 0.7(7) . . . . ?
N1 C8 C9 C10 -175.5(4) . . . . ?
C13 C8 C9 C14 -179.7(4) . . . . ?
N1 C8 C9 C14 4.1(6) . . . . ?
C8 C9 C10 C11 -1.1(7) . . . . ?
C14 C9 C10 C11 179.2(4) . . . . ?
C9 C10 C11 C12 -0.4(7) . . . . ?
C10 C11 C12 C13 2.3(7) . . . . ?
C11 C12 C13 C8 -2.7(6) . . . . ?
C11 C12 C13 C17 175.6(4) . . . . ?
C9 C8 C13 C12 1.2(7) . . . . ?
N1 C8 C13 C12 177.4(4) . . . . ?
C9 C8 C13 C17 -177.1(4) . . . . ?
N1 C8 C13 C17 -0.8(6) . . . . ?
C8 C9 C14 C16 135.7(5) . . . . ?
C10 C9 C14 C16 -44.6(6) . . . . ?
C8 C9 C14 C15 -100.1(5) . . . . ?
C10 C9 C14 C15 79.5(5) . . . . ?
C12 C13 C17 C19 35.0(6) . . . . ?
C8 C13 C17 C19 -146.8(5) . . . . ?
C12 C13 C17 C18 -90.2(5) . . . . ?
C8 C13 C17 C18 87.9(5) . . . . ?
C6 C5 S1B Re1B -164.3(3) . . . . ?
S1 C5 S1B Re1B 15.9(4) . . . . ?
N1 C7 C7B N1B -0.6(5) . . . . ?
N1 C6 N1B C7B -0.7(5) . . . . ?
C5 C6 N1B C7B 177.5(4) . . . . ?
N1 C6 N1B C8B -178.0(4) . . . . ?
C5 C6 N1B C8B 0.2(7) . . . . ?
C7 C7B N1B C6 0.8(5) . . . . ?
C7 C7B N1B C8B 178.2(4) . . . . ?
C6 N1B C8B C13B -97.8(5) . . . . ?
C7B N1B C8B C13B 85.3(5) . . . . ?
C6 N1B C8B C9B 86.3(5) . . . . ?
C7B N1B C8B C9B -90.6(5) . . . . ?
C13B C8B C9B C10B -0.6(7) . . . . ?
N1B C8B C9B C10B 175.1(4) . . . . ?
C13B C8B C9B C14B -178.8(4) . . . . ?
N1B C8B C9B C14B -3.1(6) . . . . ?
C8B C9B C10B C11B -1.0(7) . . . . ?
C14B C9B C10B C11B 177.2(4) . . . . ?
C9B C10B C11B C12B 1.6(8) . . . . ?
C10B C11B C12B C13B -0.8(8) . . . . ?
C11B C12B C13B C8B -0.7(7) . . . . ?
C11B C12B C13B C17B 179.8(5) . . . . ?
C9B C8B C13B C12B 1.4(7) . . . . ?
N1B C8B C13B C12B -174.3(4) . . . . ?
C9B C8B C13B C17B -179.1(4) . . . . ?
N1B C8B C13B C17B 5.2(6) . . . . ?
C8B C9B C14B C16B -135.2(5) . . . . ?
C10B C9B C14B C16B 46.7(6) . . . . ?
C8B C9B C14B C15B 101.1(5) . . . . ?
C10B C9B C14B C15B -77.1(6) . . . . ?
C12B C13B C17B C19B -47.5(6) . . . . ?
C8B C13B C17B C19B 133.0(5) . . . . ?
C12B C13B C17B C18B 76.5(6) . . . . ?
C8B C13B C17B C18B -103.0(5) . . . . ?
C38 C39 C40 C41 -174.0(14) . . . . ?
C39 C40 C41 C42 -171.9(17) . . . . ?
C40 C41 C42 C43 178.6(17) . . . . ?
C38B C39B C40B C41B -164(3) . . . . ?
C39B C40B C41B C42B -173(3) . . . . ?
C40B C41B C42B C43B -179(3) . . . . ?

####################################################################### 
# 
# 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_Complex10
_database_code_depnum_ccdc_archive 'CCDC 1501956'
_audit_update_record             
;
2016-08-31 deposited with the CCDC.
2016-10-14 downloaded from the CCDC.
;

_audit_creation_date             2016-07-11T13:16:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         '2(C34 H38 N2 O6 Re2 S2), C H2 Cl2'
_chemical_formula_sum            'C69 H78 Cl2 N4 O12 Re4 S4 '
_chemical_formula_weight         2099.33
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A b a 2'
_symmetry_space_group_name_Hall  'A 2 -2ac'
_symmetry_Int_Tables_number      41
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'-x, -y, z'
'x, y+1/2, z+1/2'
'-x+1/2, y+1, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x, -y+1/2, z+1/2'

_cell_length_a                   38.243(4)
_cell_length_b                   11.6015(11)
_cell_length_c                   16.5828(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7357.4(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1949
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      24.19
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow-brown
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4056

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

_exptl_absorpt_coefficient_mu    6.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.5402
_exptl_absorpt_correction_T_max  0.6750
_shelx_estimated_absorpt_T_min   0.472
_shelx_estimated_absorpt_T_max   0.612

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_av_unetI/netI     0.0948
_diffrn_reflns_number            28772
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.065
_diffrn_reflns_theta_max         27.463
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.982
_reflns_Friedel_coverage         0.915
_reflns_number_total             8332
_reflns_number_gt                6485
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8332
_refine_ls_number_parameters     437
_refine_ls_number_restraints     259
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1013
_refine_ls_wR_factor_gt          0.0934
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 2518 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(8)
_refine_diff_density_max         1.61
_refine_diff_density_min         -1.957
_refine_diff_density_rms         0.216

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 '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'

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
C1 C 0.6506(5) 0.8039(15) 0.1618(10) 0.034(4) Uani 1 1 d . U . . .
O1 O 0.6715(3) 0.8775(9) 0.1762(7) 0.031(3) Uani 1 1 d . U . . .
C2 C 0.5880(4) 0.8011(13) 0.0853(10) 0.025(4) Uani 1 1 d . U . . .
O2 O 0.5706(3) 0.8711(9) 0.0550(7) 0.030(3) Uani 1 1 d . U . . .
C3 C 0.5974(4) 0.7133(13) 0.2399(10) 0.024(3) Uani 1 1 d . U . . .
O3 O 0.5848(3) 0.7242(10) 0.3029(7) 0.035(3) Uani 1 1 d . U . . .
Re1 Re 0.61780(2) 0.68856(5) 0.13729(4) 0.01873(14) Uani 1 1 d . . . . .
S1 S 0.65714(9) 0.5253(3) 0.1514(2) 0.0185(8) Uani 1 1 d . . . . .
S2 S 0.58987(9) 0.5218(3) 0.0774(2) 0.0179(8) Uani 1 1 d . . . . .
Re2 Re 0.64634(2) 0.54920(5) 0.00408(4) 0.01980(14) Uani 1 1 d . . . . .
C8 C 0.6954(4) 0.5194(14) -0.0256(9) 0.026(4) Uani 1 1 d . U . . .
O8 O 0.7235(3) 0.5097(11) -0.0474(8) 0.039(3) Uani 1 1 d . U . . .
C9 C 0.6293(4) 0.5039(15) -0.1000(11) 0.028(4) Uani 1 1 d . U . . .
O9 O 0.6191(3) 0.4801(11) -0.1632(7) 0.039(3) Uani 1 1 d . U . . .
C10 C 0.6518(3) 0.7014(12) -0.0316(9) 0.016(3) Uani 1 1 d . U . . .
O10 O 0.6559(3) 0.7962(10) -0.0591(7) 0.034(3) Uani 1 1 d . U . . .
C4 C 0.6270(4) 0.4323(12) 0.1010(8) 0.016(3) Uani 1 1 d . U . . .
C5 C 0.6252(4) 0.3129(12) 0.1130(8) 0.016(3) Uani 1 1 d . U . . .
N1 N 0.6527(3) 0.2398(10) 0.1183(7) 0.016(3) Uani 1 1 d . U . . .
C6 C 0.6425(3) 0.1254(12) 0.1452(11) 0.024(3) Uani 1 1 d . U . . .
H6A H 0.6461 0.1155 0.2039 0.028 Uiso 1 1 calc R U . . .
H6B H 0.6552 0.0642 0.1158 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6041(4) 0.1266(12) 0.1236(10) 0.023(3) Uani 1 1 d . U . . .
H7A H 0.6001 0.0906 0.0702 0.028 Uiso 1 1 calc R U . . .
H7B H 0.5901 0.0852 0.1646 0.028 Uiso 1 1 calc R U . . .
N2 N 0.5952(3) 0.2479(9) 0.1219(7) 0.014(3) Uani 1 1 d . U . . .
C11 C 0.5605(3) 0.2880(11) 0.1432(10) 0.018(3) Uani 1 1 d . U . . .
C12 C 0.5352(4) 0.2919(12) 0.0792(9) 0.016(3) Uani 1 1 d . U . . .
C13 C 0.5020(4) 0.3289(13) 0.0997(10) 0.025(4) Uani 1 1 d . U . . .
H13 H 0.4847 0.3377 0.0589 0.029 Uiso 1 1 calc R U . . .
C14 C 0.4936(4) 0.3535(14) 0.1795(10) 0.024(4) Uani 1 1 d . U . . .
H14 H 0.4704 0.3764 0.1924 0.029 Uiso 1 1 calc R U . . .
C15 C 0.5176(4) 0.3455(13) 0.2392(10) 0.026(4) Uani 1 1 d . U . . .
H15 H 0.5111 0.363 0.2932 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5524(4) 0.3112(11) 0.2217(9) 0.016(3) Uani 1 1 d . U . . .
C17 C 0.5294(5) 0.1445(14) -0.0301(11) 0.035(4) Uani 1 1 d . U . . .
H17A H 0.5393 0.0859 0.0058 0.053 Uiso 1 1 calc R U . . .
H17B H 0.5356 0.1263 -0.086 0.053 Uiso 1 1 calc R U . . .
H17C H 0.5039 0.1456 -0.0244 0.053 Uiso 1 1 calc R U . . .
C18 C 0.5445(4) 0.2652(13) -0.0073(10) 0.025(3) Uani 1 1 d . U . . .
H18 H 0.5706 0.2614 -0.0117 0.029 Uiso 1 1 calc R U . . .
C19 C 0.5313(4) 0.3591(14) -0.0661(9) 0.026(4) Uani 1 1 d . U . . .
H19A H 0.5058 0.3643 -0.0626 0.039 Uiso 1 1 calc R U . . .
H19B H 0.5381 0.3389 -0.1213 0.039 Uiso 1 1 calc R U . . .
H19C H 0.5416 0.4335 -0.0515 0.039 Uiso 1 1 calc R U . . .
C20 C 0.5652(4) 0.2319(15) 0.3608(10) 0.033(4) Uani 1 1 d . U . . .
H20A H 0.5481 0.2783 0.3906 0.049 Uiso 1 1 calc R U . . .
H20B H 0.5846 0.2111 0.3966 0.049 Uiso 1 1 calc R U . . .
H20C H 0.5539 0.1617 0.3407 0.049 Uiso 1 1 calc R U . . .
C21 C 0.5790(4) 0.3005(12) 0.2909(9) 0.020(3) Uani 1 1 d . U . . .
H21 H 0.6003 0.2608 0.2697 0.024 Uiso 1 1 calc R U . . .
C22 C 0.5896(5) 0.4195(15) 0.3195(12) 0.045(5) Uani 1 1 d . U . . .
H22A H 0.5701 0.4546 0.349 0.067 Uiso 1 1 calc R U . . .
H22B H 0.5955 0.4675 0.2729 0.067 Uiso 1 1 calc R U . . .
H22C H 0.6099 0.4132 0.3552 0.067 Uiso 1 1 calc R U . . .
C23 C 0.6888(3) 0.2621(12) 0.0934(9) 0.016(3) Uani 1 1 d . U . . .
C24 C 0.6980(4) 0.2429(12) 0.0139(10) 0.022(3) Uani 1 1 d . U . . .
C25 C 0.7334(4) 0.2516(13) -0.0065(11) 0.030(4) Uani 1 1 d . U . . .
H25 H 0.7407 0.2371 -0.0603 0.036 Uiso 1 1 calc R U . . .
C26 C 0.7586(5) 0.2818(14) 0.0527(10) 0.034(4) Uani 1 1 d . U . . .
H26 H 0.7825 0.2909 0.0382 0.041 Uiso 1 1 calc R U . . .
C27 C 0.7482(4) 0.2975(13) 0.1297(11) 0.030(4) Uani 1 1 d . U . . .
H27 H 0.7654 0.3169 0.1688 0.037 Uiso 1 1 calc R U . . .
C28 C 0.7128(4) 0.2864(12) 0.1551(8) 0.021(3) Uani 1 1 d . U . . .
C29 C 0.6715(5) 0.2081(14) -0.0511(10) 0.034(4) Uani 1 1 d . U . . .
H29 H 0.6482 0.2403 -0.0356 0.041 Uiso 1 1 calc R U . . .
C30 C 0.6681(6) 0.0757(17) -0.0561(13) 0.054(6) Uani 1 1 d . U . . .
H30A H 0.6559 0.0546 -0.1059 0.08 Uiso 1 1 calc R U . . .
H30B H 0.6548 0.0475 -0.0095 0.08 Uiso 1 1 calc R U . . .
H30C H 0.6914 0.0408 -0.0559 0.08 Uiso 1 1 calc R U . . .
C31 C 0.6801(5) 0.2499(16) -0.1326(11) 0.038(4) Uani 1 1 d . U . . .
H31A H 0.683 0.3338 -0.1314 0.057 Uiso 1 1 calc R U . . .
H31B H 0.661 0.2298 -0.1697 0.057 Uiso 1 1 calc R U . . .
H31C H 0.7018 0.2138 -0.151 0.057 Uiso 1 1 calc R U . . .
C32 C 0.7041(4) 0.2909(13) 0.2432(9) 0.023(3) Uani 1 1 d . U . . .
H32 H 0.6782 0.3012 0.2479 0.027 Uiso 1 1 calc R U . . .
C33 C 0.7136(4) 0.1770(14) 0.2851(10) 0.034(4) Uani 1 1 d . U . . .
H33A H 0.7021 0.1129 0.2571 0.051 Uiso 1 1 calc R U . . .
H33B H 0.7056 0.1794 0.3413 0.051 Uiso 1 1 calc R U . . .
H33C H 0.739 0.1662 0.2837 0.051 Uiso 1 1 calc R U . . .
C34 C 0.7215(5) 0.3924(13) 0.2878(10) 0.034(4) Uani 1 1 d . U . . .
H34A H 0.7469 0.3898 0.2792 0.05 Uiso 1 1 calc R U . . .
H34B H 0.7165 0.3866 0.3457 0.05 Uiso 1 1 calc R U . . .
H34C H 0.7123 0.4653 0.267 0.05 Uiso 1 1 calc R U . . .
Cl1 Cl 0.53593(12) 0.9586(4) 0.2320(3) 0.0463(12) Uani 1 1 d . . . . .
C35 C 0.5 1 0.173(2) 0.067(10) Uani 1 2 d S TU P . .
H35A H 0.5069 1.0651 0.1375 0.081 Uiso 0.5 1 calc R U P . .
H35B H 0.4931 0.9349 0.1375 0.081 Uiso 0.5 1 calc R U P . .



#----------------------------------------------------------------------------#
#                   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.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.194(19) . ?
C1 Re1 1.879(19) . ?
C2 O2 1.165(18) . ?
C2 Re1 1.935(17) . ?
C3 O3 1.158(19) . ?
C3 Re1 1.894(17) . ?
Re1 S2 2.423(4) . ?
Re1 S1 2.430(4) . ?
Re1 Re2 2.9469(9) . ?
S1 C4 1.788(14) . ?
S1 Re2 2.493(4) . ?
S2 C4 1.801(14) . ?
S2 Re2 2.498(4) . ?
Re2 C10 1.874(14) . ?
Re2 C9 1.918(18) . ?
Re2 C8 1.972(16) . ?
Re2 C4 2.229(14) . ?
C8 O8 1.137(17) . ?
C9 O9 1.15(2) . ?
C10 O10 1.201(16) . ?
C4 C5 1.401(19) . ?
C5 N1 1.353(17) . ?
C5 N2 1.384(16) . ?
N1 C6 1.455(17) . ?
N1 C23 1.462(16) . ?
C6 C7 1.511(18) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 N2 1.447(17) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
N2 C11 1.450(16) . ?
C11 C16 1.36(2) . ?
C11 C12 1.44(2) . ?
C12 C13 1.39(2) . ?
C12 C18 1.51(2) . ?
C13 C14 1.39(2) . ?
C13 H13 0.95 . ?
C14 C15 1.35(2) . ?
C14 H14 0.95 . ?
C15 C16 1.42(2) . ?
C15 H15 0.95 . ?
C16 C21 1.54(2) . ?
C17 C18 1.56(2) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 C19 1.55(2) . ?
C18 H18 1 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 C21 1.50(2) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C22 1.51(2) . ?
C21 H21 1 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 C24 1.38(2) . ?
C23 C28 1.40(2) . ?
C24 C25 1.400(19) . ?
C24 C29 1.53(2) . ?
C25 C26 1.42(2) . ?
C25 H25 0.95 . ?
C26 C27 1.35(2) . ?
C26 H26 0.95 . ?
C27 C28 1.425(19) . ?
C27 H27 0.95 . ?
C28 C32 1.499(19) . ?
C29 C31 1.47(2) . ?
C29 C30 1.54(2) . ?
C29 H29 1 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C33 1.54(2) . ?
C32 C34 1.54(2) . ?
C32 H32 1 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
Cl1 C35 1.758(19) . ?
C35 Cl1 1.758(19) 4_675 ?
C35 H35A 0.99 . ?
C35 H35B 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
O1 C1 Re1 179.0(15) . . ?
O2 C2 Re1 178.2(14) . . ?
O3 C3 Re1 177.6(14) . . ?
C1 Re1 C3 88.4(7) . . ?
C1 Re1 C2 90.5(7) . . ?
C3 Re1 C2 93.2(7) . . ?
C1 Re1 S2 162.1(5) . . ?
C3 Re1 S2 107.9(5) . . ?
C2 Re1 S2 95.5(4) . . ?
C1 Re1 S1 96.9(5) . . ?
C3 Re1 S1 106.6(4) . . ?
C2 Re1 S1 158.9(5) . . ?
S2 Re1 S1 71.96(12) . . ?
C1 Re1 Re2 107.8(5) . . ?
C3 Re1 Re2 155.4(4) . . ?
C2 Re1 Re2 104.7(5) . . ?
S2 Re1 Re2 54.40(9) . . ?
S1 Re1 Re2 54.22(9) . . ?
C4 S1 Re1 91.5(5) . . ?
C4 S1 Re2 60.1(5) . . ?
Re1 S1 Re2 73.52(10) . . ?
C4 S2 Re1 91.4(5) . . ?
C4 S2 Re2 59.9(5) . . ?
Re1 S2 Re2 73.55(10) . . ?
C10 Re2 C9 90.7(7) . . ?
C10 Re2 C8 88.9(6) . . ?
C9 Re2 C8 92.9(7) . . ?
C10 Re2 C4 146.9(6) . . ?
C9 Re2 C4 111.7(6) . . ?
C8 Re2 C4 112.9(6) . . ?
C10 Re2 S1 113.3(4) . . ?
C9 Re2 S1 155.2(5) . . ?
C8 Re2 S1 93.9(5) . . ?
C4 Re2 S1 44.1(4) . . ?
C10 Re2 S2 111.7(4) . . ?
C9 Re2 S2 96.3(5) . . ?
C8 Re2 S2 157.3(5) . . ?
C4 Re2 S2 44.3(4) . . ?
S1 Re2 S2 69.66(12) . . ?
C10 Re2 Re1 76.2(4) . . ?
C9 Re2 Re1 134.4(5) . . ?
C8 Re2 Re1 129.5(5) . . ?
C4 Re2 Re1 70.8(4) . . ?
S1 Re2 Re1 52.25(8) . . ?
S2 Re2 Re1 52.05(9) . . ?
O8 C8 Re2 174.1(15) . . ?
O9 C9 Re2 178.0(16) . . ?
O10 C10 Re2 175.9(13) . . ?
C5 C4 S1 124.1(10) . . ?
C5 C4 S2 124.4(10) . . ?
S1 C4 S2 105.2(7) . . ?
C5 C4 Re2 136.0(10) . . ?
S1 C4 Re2 75.8(5) . . ?
S2 C4 Re2 75.8(5) . . ?
N1 C5 N2 107.2(11) . . ?
N1 C5 C4 126.3(12) . . ?
N2 C5 C4 126.4(12) . . ?
C5 N1 C6 112.5(11) . . ?
C5 N1 C23 127.1(11) . . ?
C6 N1 C23 120.1(11) . . ?
N1 C6 C7 100.4(11) . . ?
N1 C6 H6A 111.7 . . ?
C7 C6 H6A 111.7 . . ?
N1 C6 H6B 111.7 . . ?
C7 C6 H6B 111.7 . . ?
H6A C6 H6B 109.5 . . ?
N2 C7 C6 104.0(11) . . ?
N2 C7 H7A 110.9 . . ?
C6 C7 H7A 110.9 . . ?
N2 C7 H7B 110.9 . . ?
C6 C7 H7B 110.9 . . ?
H7A C7 H7B 109 . . ?
C5 N2 C7 109.7(11) . . ?
C5 N2 C11 127.7(11) . . ?
C7 N2 C11 121.5(10) . . ?
C16 C11 C12 123.2(13) . . ?
C16 C11 N2 120.2(13) . . ?
C12 C11 N2 116.4(14) . . ?
C13 C12 C11 116.5(14) . . ?
C13 C12 C18 120.9(13) . . ?
C11 C12 C18 122.5(13) . . ?
C12 C13 C14 120.6(14) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 121.7(15) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 120.3(15) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 117.6(13) . . ?
C11 C16 C21 123.1(13) . . ?
C15 C16 C21 119.3(13) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 C19 112.1(12) . . ?
C12 C18 C17 109.1(13) . . ?
C19 C18 C17 111.0(13) . . ?
C12 C18 H18 108.2 . . ?
C19 C18 H18 108.2 . . ?
C17 C18 H18 108.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C20 C21 C22 109.6(13) . . ?
C20 C21 C16 112.7(12) . . ?
C22 C21 C16 109.7(12) . . ?
C20 C21 H21 108.3 . . ?
C22 C21 H21 108.3 . . ?
C16 C21 H21 108.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 124.1(13) . . ?
C24 C23 N1 118.8(12) . . ?
C28 C23 N1 116.5(12) . . ?
C23 C24 C25 117.7(15) . . ?
C23 C24 C29 123.0(13) . . ?
C25 C24 C29 119.3(15) . . ?
C24 C25 C26 120.6(17) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 119.3(15) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 123.1(15) . . ?
C26 C27 H27 118.4 . . ?
C28 C27 H27 118.4 . . ?
C23 C28 C27 115.2(13) . . ?
C23 C28 C32 124.9(13) . . ?
C27 C28 C32 119.7(14) . . ?
C31 C29 C24 114.4(15) . . ?
C31 C29 C30 107.3(15) . . ?
C24 C29 C30 110.9(14) . . ?
C31 C29 H29 108 . . ?
C24 C29 H29 108 . . ?
C30 C29 H29 108 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 C33 111.0(13) . . ?
C28 C32 C34 113.5(13) . . ?
C33 C32 C34 109.7(13) . . ?
C28 C32 H32 107.4 . . ?
C33 C32 H32 107.4 . . ?
C34 C32 H32 107.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Cl1 C35 Cl1 111.8(18) 4_675 . ?
Cl1 C35 H35A 109.2 4_675 . ?
Cl1 C35 H35A 109.2 . . ?
Cl1 C35 H35B 109.2 4_675 . ?
Cl1 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 S1 C4 C5 -153.5(12) . . . . ?
Re2 S1 C4 C5 136.5(13) . . . . ?
Re1 S1 C4 S2 -0.7(6) . . . . ?
Re2 S1 C4 S2 -70.7(6) . . . . ?
Re1 S1 C4 Re2 70.0(3) . . . . ?
Re1 S2 C4 C5 153.4(12) . . . . ?
Re2 S2 C4 C5 -136.6(13) . . . . ?
Re1 S2 C4 S1 0.7(6) . . . . ?
Re2 S2 C4 S1 70.7(6) . . . . ?
Re1 S2 C4 Re2 -70.0(3) . . . . ?
S1 C4 C5 N1 -43.4(19) . . . . ?
S2 C4 C5 N1 168.9(10) . . . . ?
Re2 C4 C5 N1 63(2) . . . . ?
S1 C4 C5 N2 136.5(12) . . . . ?
S2 C4 C5 N2 -11(2) . . . . ?
Re2 C4 C5 N2 -117.5(14) . . . . ?
N2 C5 N1 C6 -10.2(15) . . . . ?
C4 C5 N1 C6 169.7(13) . . . . ?
N2 C5 N1 C23 163.7(12) . . . . ?
C4 C5 N1 C23 -16(2) . . . . ?
C5 N1 C6 C7 21.7(15) . . . . ?
C23 N1 C6 C7 -152.8(12) . . . . ?
N1 C6 C7 N2 -23.8(14) . . . . ?
N1 C5 N2 C7 -6.8(14) . . . . ?
C4 C5 N2 C7 173.3(13) . . . . ?
N1 C5 N2 C11 161.1(13) . . . . ?
C4 C5 N2 C11 -19(2) . . . . ?
C6 C7 N2 C5 20.0(15) . . . . ?
C6 C7 N2 C11 -148.8(13) . . . . ?
C5 N2 C11 C16 -79.4(17) . . . . ?
C7 N2 C11 C16 87.2(16) . . . . ?
C5 N2 C11 C12 105.6(15) . . . . ?
C7 N2 C11 C12 -87.7(16) . . . . ?
C16 C11 C12 C13 5(2) . . . . ?
N2 C11 C12 C13 179.3(12) . . . . ?
C16 C11 C12 C18 -179.5(13) . . . . ?
N2 C11 C12 C18 -4.8(19) . . . . ?
C11 C12 C13 C14 -4(2) . . . . ?
C18 C12 C13 C14 -180.0(15) . . . . ?
C12 C13 C14 C15 2(3) . . . . ?
C13 C14 C15 C16 0(3) . . . . ?
C12 C11 C16 C15 -3(2) . . . . ?
N2 C11 C16 C15 -177.4(12) . . . . ?
C12 C11 C16 C21 176.5(12) . . . . ?
N2 C11 C16 C21 2.0(19) . . . . ?
C14 C15 C16 C11 1(2) . . . . ?
C14 C15 C16 C21 -178.8(14) . . . . ?
C13 C12 C18 C19 45.4(19) . . . . ?
C11 C12 C18 C19 -130.3(14) . . . . ?
C13 C12 C18 C17 -78.0(17) . . . . ?
C11 C12 C18 C17 106.3(15) . . . . ?
C11 C16 C21 C20 -130.4(14) . . . . ?
C15 C16 C21 C20 49.0(18) . . . . ?
C11 C16 C21 C22 107.3(16) . . . . ?
C15 C16 C21 C22 -73.3(17) . . . . ?
C5 N1 C23 C24 -85.6(17) . . . . ?
C6 N1 C23 C24 87.9(17) . . . . ?
C5 N1 C23 C28 103.0(16) . . . . ?
C6 N1 C23 C28 -83.5(17) . . . . ?
C28 C23 C24 C25 -2(2) . . . . ?
N1 C23 C24 C25 -172.6(13) . . . . ?
C28 C23 C24 C29 175.5(14) . . . . ?
N1 C23 C24 C29 5(2) . . . . ?
C23 C24 C25 C26 -2(2) . . . . ?
C29 C24 C25 C26 -179.0(14) . . . . ?
C24 C25 C26 C27 3(2) . . . . ?
C25 C26 C27 C28 -1(3) . . . . ?
C24 C23 C28 C27 4(2) . . . . ?
N1 C23 C28 C27 174.6(12) . . . . ?
C24 C23 C28 C32 -170.9(14) . . . . ?
N1 C23 C28 C32 0(2) . . . . ?
C26 C27 C28 C23 -2(2) . . . . ?
C26 C27 C28 C32 172.5(15) . . . . ?
C23 C24 C29 C31 148.9(15) . . . . ?
C25 C24 C29 C31 -34(2) . . . . ?
C23 C24 C29 C30 -89.6(19) . . . . ?
C25 C24 C29 C30 87.7(19) . . . . ?
C23 C28 C32 C33 97.9(17) . . . . ?
C27 C28 C32 C33 -76.5(18) . . . . ?
C23 C28 C32 C34 -137.9(15) . . . . ?
C27 C28 C32 C34 47.7(19) . . . . ?

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
C6 H6B O1 0.99 2.47 3.126(17) 123.6 1_545
C7 H7B Cl1 0.99 2.77 3.718(15) 159.7 1_545

####################################################################### 
# 
# 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_Complex11
_database_code_depnum_ccdc_archive 'CCDC 1501957'
_audit_update_record             
;
2016-08-31 deposited with the CCDC.
2016-10-14 downloaded from the CCDC.
;

_audit_creation_date             2016-07-11T14:35:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         '2(C28 H24 N2 O6 Re2 S2), C H2 Cl2'
_chemical_formula_sum            'C57 H50 Cl2 N4 O12 Re4 S4 '
_chemical_formula_weight         1926.99

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.1331(4)
_cell_length_b                   11.0904(3)
_cell_length_c                   20.4981(5)
_cell_angle_alpha                90
_cell_angle_beta                 104.559(2)
_cell_angle_gamma                90
_cell_volume                     3109.74(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1866
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      29.27
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange-brown
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    2.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1828

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

_exptl_absorpt_coefficient_mu    8.042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_absorpt_correction_T_min  0.1311
_exptl_absorpt_correction_T_max  0.2479
_shelx_estimated_absorpt_T_min   0.165
_shelx_estimated_absorpt_T_max   0.325

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_number            56585
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.582
_diffrn_reflns_theta_max         26.734
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_Friedel_coverage         0
_reflns_number_total             6603
_reflns_number_gt                5899
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0096P)²+4.2494P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6603
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0437
_refine_ls_wR_factor_gt          0.0423
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.128

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 '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'

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
C1 C 0.3494(3) 0.3641(3) 0.69080(18) 0.0174(8) Uani 1 1 d . . . . .
O1 O 0.3136(2) 0.4461(2) 0.70913(13) 0.0241(6) Uani 1 1 d . . . . .
C2 C 0.4758(3) 0.3465(3) 0.61274(19) 0.0190(8) Uani 1 1 d . . . . .
O2 O 0.5098(2) 0.4178(3) 0.58471(15) 0.0300(7) Uani 1 1 d . . . . .
C3 C 0.3127(3) 0.2126(3) 0.5830(2) 0.0177(8) Uani 1 1 d . . . . .
O3 O 0.2495(2) 0.1988(3) 0.53513(14) 0.0280(7) Uani 1 1 d . . . . .
Re1 Re 0.41646(2) 0.23224(2) 0.66076(2) 0.01245(4) Uani 1 1 d . . . . .
S1 S 0.53304(6) 0.07153(8) 0.66532(4) 0.01271(18) Uani 1 1 d . . . . .
S2 S 0.39215(6) 0.08526(8) 0.74257(5) 0.01419(19) Uani 1 1 d . . . . .
C8 C 0.5628(3) 0.1627(3) 0.8759(2) 0.0193(8) Uani 1 1 d . . . . .
O8 O 0.5610(2) 0.1717(3) 0.93138(14) 0.0319(7) Uani 1 1 d . . . . .
C9 C 0.7034(3) 0.1239(3) 0.80738(19) 0.0187(8) Uani 1 1 d . . . . .
O9 O 0.7862(2) 0.1070(3) 0.82173(14) 0.0284(7) Uani 1 1 d . . . . .
C10 C 0.5901(3) 0.3232(3) 0.78486(18) 0.0147(8) Uani 1 1 d . . . . .
O10 O 0.6081(2) 0.4242(2) 0.78476(14) 0.0278(7) Uani 1 1 d . . . . .
Re2 Re 0.56475(2) 0.15327(2) 0.78273(2) 0.01152(4) Uani 1 1 d . . . . .
C4 C 0.4930(2) -0.0048(3) 0.73118(16) 0.0115(7) Uani 1 1 d . . . . .
C5 C 0.4950(2) -0.1351(3) 0.73449(17) 0.0115(7) Uani 1 1 d . . . . .
N1 N 0.5332(2) -0.2043(3) 0.78890(15) 0.0135(6) Uani 1 1 d . . . . .
C6 C 0.5232(3) -0.3242(3) 0.77062(19) 0.0192(8) Uani 1 1 d . . . . .
H6 H 0.5438 -0.3914 0.7994 0.023 Uiso 1 1 calc R U . . .
C7 C 0.4789(3) -0.3283(3) 0.70417(19) 0.0202(8) Uani 1 1 d . . . . .
H7 H 0.463 -0.3988 0.6774 0.024 Uiso 1 1 calc R U . . .
N2 N 0.4610(2) -0.2110(3) 0.68257(15) 0.0141(6) Uani 1 1 d . . . . .
C11 C 0.4069(3) -0.1749(3) 0.61598(17) 0.0138(8) Uani 1 1 d . . . . .
C12 C 0.4561(3) -0.1659(3) 0.56499(18) 0.0158(8) Uani 1 1 d . . . . .
C13 C 0.4025(3) -0.1236(3) 0.50261(18) 0.0164(8) Uani 1 1 d . . . . .
H13 H 0.4342 -0.1154 0.4671 0.02 Uiso 1 1 calc R U . . .
C14 C 0.3054(3) -0.0932(3) 0.49070(18) 0.0174(8) Uani 1 1 d . . . . .
C15 C 0.2587(3) -0.1089(4) 0.54272(19) 0.0199(8) Uani 1 1 d . . . . .
H15 H 0.191 -0.0907 0.5344 0.024 Uiso 1 1 calc R U . . .
C16 C 0.3076(3) -0.1499(3) 0.60569(18) 0.0169(8) Uani 1 1 d . . . . .
C17 C 0.5616(3) -0.2014(4) 0.5756(2) 0.0229(9) Uani 1 1 d . . . . .
H17A H 0.6004 -0.1643 0.6171 0.034 Uiso 1 1 calc R U . . .
H17B H 0.5857 -0.1737 0.5373 0.034 Uiso 1 1 calc R U . . .
H17C H 0.5675 -0.2893 0.5792 0.034 Uiso 1 1 calc R U . . .
C18 C 0.2483(3) -0.0452(4) 0.42357(19) 0.0232(9) Uani 1 1 d . . . . .
H18A H 0.2881 -0.0514 0.3908 0.035 Uiso 1 1 calc R U . . .
H18B H 0.2314 0.0394 0.4285 0.035 Uiso 1 1 calc R U . . .
H18C H 0.1884 -0.0925 0.4077 0.035 Uiso 1 1 calc R U . . .
C19 C 0.2546(3) -0.1703(4) 0.6603(2) 0.0270(10) Uani 1 1 d . . . . .
H19A H 0.2759 -0.11 0.6959 0.041 Uiso 1 1 calc R U . . .
H19B H 0.2695 -0.2512 0.6792 0.041 Uiso 1 1 calc R U . . .
H19C H 0.184 -0.1628 0.641 0.041 Uiso 1 1 calc R U . . .
C20 C 0.5872(3) -0.1635(3) 0.85493(17) 0.0126(7) Uani 1 1 d . . . . .
C21 C 0.6876(3) -0.1515(3) 0.86595(18) 0.0139(7) Uani 1 1 d . . . . .
C22 C 0.7393(3) -0.1151(3) 0.92966(19) 0.0173(8) Uani 1 1 d . . . . .
H22 H 0.8082 -0.1051 0.9387 0.021 Uiso 1 1 calc R U . . .
C23 C 0.6924(3) -0.0929(3) 0.98066(18) 0.0158(8) Uani 1 1 d . . . . .
C24 C 0.5923(3) -0.1090(3) 0.96733(18) 0.0165(8) Uani 1 1 d . . . . .
H24 H 0.5604 -0.0956 1.0024 0.02 Uiso 1 1 calc R U . . .
C25 C 0.5368(3) -0.1443(3) 0.90406(18) 0.0153(8) Uani 1 1 d . . . . .
C26 C 0.7389(3) -0.1790(4) 0.8115(2) 0.0236(9) Uani 1 1 d . . . . .
H26A H 0.7336 -0.2654 0.8012 0.035 Uiso 1 1 calc R U . . .
H26B H 0.808 -0.1567 0.8271 0.035 Uiso 1 1 calc R U . . .
H26C H 0.7084 -0.1329 0.7709 0.035 Uiso 1 1 calc R U . . .
C27 C 0.7505(3) -0.0492(4) 1.04827(19) 0.0242(9) Uani 1 1 d . . . . .
H27A H 0.7552 0.0389 1.0477 0.036 Uiso 1 1 calc R U . . .
H27B H 0.8163 -0.0842 1.0581 0.036 Uiso 1 1 calc R U . . .
H27C H 0.718 -0.074 1.0831 0.036 Uiso 1 1 calc R U . . .
C28 C 0.4277(3) -0.1572(4) 0.8894(2) 0.0228(9) Uani 1 1 d . . . . .
H28A H 0.3965 -0.0893 0.8616 0.034 Uiso 1 1 calc R U . . .
H28B H 0.4078 -0.1579 0.9318 0.034 Uiso 1 1 calc R U . . .
H28C H 0.4078 -0.2329 0.8651 0.034 Uiso 1 1 calc R U . . .
C29 C 0.5222(6) 0.4150(8) 1.0012(5) 0.035(2) Uani 0.5 1 d . . P A -1
H29A H 0.4817 0.3413 0.9974 0.042 Uiso 0.5 1 calc R U P A -1
H29B H 0.5909 0.3896 1.0064 0.042 Uiso 0.5 1 calc R U P A -1
Cl1 Cl 0.4829(6) 0.5013(7) 0.9251(4) 0.068(3) Uani 0.5 1 d . . P A -1
Cl1B Cl 0.5142(5) 0.4922(7) 1.0700(4) 0.064(3) Uani 0.5 1 d . . P A -1



#----------------------------------------------------------------------------#
#                   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.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.149(4) . ?
C1 Re1 1.926(4) . ?
C2 O2 1.150(4) . ?
C2 Re1 1.922(4) . ?
C3 O3 1.159(4) . ?
C3 Re1 1.887(4) . ?
Re1 S1 2.4130(9) . ?
Re1 S2 2.4242(9) . ?
Re1 Re2 2.9624(2) . ?
S1 C4 1.801(3) . ?
S1 Re2 2.5046(9) . ?
S2 C4 1.804(3) . ?
S2 Re2 2.4875(9) . ?
C8 O8 1.149(4) . ?
C8 Re2 1.919(4) . ?
C9 O9 1.147(4) . ?
C9 Re2 1.925(4) . ?
C10 O10 1.149(4) . ?
C10 Re2 1.917(4) . ?
Re2 C4 2.163(3) . ?
C4 C5 1.447(5) . ?
C5 N2 1.347(4) . ?
C5 N1 1.350(4) . ?
N1 C6 1.378(4) . ?
N1 C20 1.449(4) . ?
C6 C7 1.349(5) . ?
C6 H6 0.95 . ?
C7 N2 1.377(5) . ?
C7 H7 0.95 . ?
N2 C11 1.444(4) . ?
C11 C16 1.393(5) . ?
C11 C12 1.397(5) . ?
C12 C13 1.394(5) . ?
C12 C17 1.505(5) . ?
C13 C14 1.374(5) . ?
C13 H13 0.95 . ?
C14 C15 1.399(5) . ?
C14 C18 1.506(5) . ?
C15 C16 1.379(5) . ?
C15 H15 0.95 . ?
C16 C19 1.512(5) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 C21 1.385(5) . ?
C20 C25 1.388(5) . ?
C21 C22 1.387(5) . ?
C21 C26 1.507(5) . ?
C22 C23 1.394(5) . ?
C22 H22 0.95 . ?
C23 C24 1.384(5) . ?
C23 C27 1.502(5) . ?
C24 C25 1.392(5) . ?
C24 H24 0.95 . ?
C25 C28 1.502(5) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 Cl1B 1.679(12) . ?
C29 Cl1 1.795(12) . ?
C29 H29A 0.99 . ?
C29 H29B 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
O1 C1 Re1 176.6(3) . . ?
O2 C2 Re1 177.8(3) . . ?
O3 C3 Re1 179.0(3) . . ?
C3 Re1 C2 89.45(16) . . ?
C3 Re1 C1 90.99(15) . . ?
C2 Re1 C1 88.62(15) . . ?
C3 Re1 S1 109.00(11) . . ?
C2 Re1 S1 97.20(11) . . ?
C1 Re1 S1 159.15(11) . . ?
C3 Re1 S2 106.93(11) . . ?
C2 Re1 S2 162.49(11) . . ?
C1 Re1 S2 97.06(10) . . ?
S1 Re1 S2 71.98(3) . . ?
C3 Re1 Re2 155.94(11) . . ?
C2 Re1 Re2 108.65(11) . . ?
C1 Re1 Re2 104.78(11) . . ?
S1 Re1 Re2 54.38(2) . . ?
S2 Re1 Re2 53.89(2) . . ?
C4 S1 Re1 92.09(11) . . ?
C4 S1 Re2 57.58(11) . . ?
Re1 S1 Re2 74.06(2) . . ?
C4 S2 Re1 91.65(11) . . ?
C4 S2 Re2 57.95(11) . . ?
Re1 S2 Re2 74.18(2) . . ?
O8 C8 Re2 178.1(3) . . ?
O9 C9 Re2 179.5(4) . . ?
O10 C10 Re2 177.3(3) . . ?
C10 Re2 C8 88.47(15) . . ?
C10 Re2 C9 89.34(15) . . ?
C8 Re2 C9 90.94(16) . . ?
C10 Re2 C4 150.46(14) . . ?
C8 Re2 C4 114.07(14) . . ?
C9 Re2 C4 108.18(14) . . ?
C10 Re2 S2 117.89(11) . . ?
C8 Re2 S2 95.02(12) . . ?
C9 Re2 S2 152.20(11) . . ?
C4 Re2 S2 44.97(9) . . ?
C10 Re2 S1 111.41(11) . . ?
C8 Re2 S1 158.71(11) . . ?
C9 Re2 S1 96.63(11) . . ?
C4 Re2 S1 44.64(9) . . ?
S2 Re2 S1 69.42(3) . . ?
C10 Re2 Re1 79.46(11) . . ?
C8 Re2 Re1 129.75(12) . . ?
C9 Re2 Re1 136.83(11) . . ?
C4 Re2 Re1 71.47(9) . . ?
S2 Re2 Re1 51.93(2) . . ?
S1 Re2 Re1 51.56(2) . . ?
C5 C4 S1 119.9(2) . . ?
C5 C4 S2 123.6(2) . . ?
S1 C4 S2 104.12(18) . . ?
C5 C4 Re2 141.8(3) . . ?
S1 C4 Re2 77.78(13) . . ?
S2 C4 Re2 77.08(13) . . ?
N2 C5 N1 106.7(3) . . ?
N2 C5 C4 126.0(3) . . ?
N1 C5 C4 127.3(3) . . ?
C5 N1 C6 109.3(3) . . ?
C5 N1 C20 127.0(3) . . ?
C6 N1 C20 123.3(3) . . ?
C7 C6 N1 107.3(3) . . ?
C7 C6 H6 126.4 . . ?
N1 C6 H6 126.4 . . ?
C6 C7 N2 107.1(3) . . ?
C6 C7 H7 126.5 . . ?
N2 C7 H7 126.5 . . ?
C5 N2 C7 109.6(3) . . ?
C5 N2 C11 124.9(3) . . ?
C7 N2 C11 125.2(3) . . ?
C16 C11 C12 123.0(3) . . ?
C16 C11 N2 118.2(3) . . ?
C12 C11 N2 118.8(3) . . ?
C13 C12 C11 116.9(3) . . ?
C13 C12 C17 120.7(3) . . ?
C11 C12 C17 122.4(3) . . ?
C14 C13 C12 122.3(3) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 118.4(3) . . ?
C13 C14 C18 122.0(3) . . ?
C15 C14 C18 119.6(3) . . ?
C16 C15 C14 122.2(3) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C11 117.1(3) . . ?
C15 C16 C19 121.1(3) . . ?
C11 C16 C19 121.7(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 123.9(3) . . ?
C21 C20 N1 117.4(3) . . ?
C25 C20 N1 118.6(3) . . ?
C20 C21 C22 117.2(3) . . ?
C20 C21 C26 121.5(3) . . ?
C22 C21 C26 121.2(3) . . ?
C21 C22 C23 121.3(3) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 119.0(3) . . ?
C24 C23 C27 121.2(3) . . ?
C22 C23 C27 119.7(3) . . ?
C23 C24 C25 121.9(3) . . ?
C23 C24 H24 119.1 . . ?
C25 C24 H24 119.1 . . ?
C20 C25 C24 116.6(3) . . ?
C20 C25 C28 121.9(3) . . ?
C24 C25 C28 121.5(3) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cl1B C29 Cl1 112.8(6) . . ?
Cl1B C29 H29A 109 . . ?
Cl1 C29 H29A 109 . . ?
Cl1B C29 H29B 109 . . ?
Cl1 C29 H29B 109 . . ?
H29A C29 H29B 107.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 S1 C4 C5 147.0(3) . . . . ?
Re2 S1 C4 C5 -143.4(3) . . . . ?
Re1 S1 C4 S2 3.52(15) . . . . ?
Re2 S1 C4 S2 73.12(14) . . . . ?
Re1 S1 C4 Re2 -69.59(7) . . . . ?
Re1 S2 C4 C5 -145.2(3) . . . . ?
Re2 S2 C4 C5 144.6(3) . . . . ?
Re1 S2 C4 S1 -3.51(15) . . . . ?
Re2 S2 C4 S1 -73.64(14) . . . . ?
Re1 S2 C4 Re2 70.13(7) . . . . ?
S1 C4 C5 N2 -47.3(5) . . . . ?
S2 C4 C5 N2 88.8(4) . . . . ?
Re2 C4 C5 N2 -157.0(3) . . . . ?
S1 C4 C5 N1 130.6(3) . . . . ?
S2 C4 C5 N1 -93.3(4) . . . . ?
Re2 C4 C5 N1 20.9(6) . . . . ?
N2 C5 N1 C6 0.2(4) . . . . ?
C4 C5 N1 C6 -178.0(3) . . . . ?
N2 C5 N1 C20 173.3(3) . . . . ?
C4 C5 N1 C20 -4.9(6) . . . . ?
C5 N1 C6 C7 0.3(4) . . . . ?
C20 N1 C6 C7 -173.0(3) . . . . ?
N1 C6 C7 N2 -0.7(4) . . . . ?
N1 C5 N2 C7 -0.7(4) . . . . ?
C4 C5 N2 C7 177.5(3) . . . . ?
N1 C5 N2 C11 174.5(3) . . . . ?
C4 C5 N2 C11 -7.2(5) . . . . ?
C6 C7 N2 C5 0.9(4) . . . . ?
C6 C7 N2 C11 -174.3(3) . . . . ?
C5 N2 C11 C16 -79.7(4) . . . . ?
C7 N2 C11 C16 94.8(4) . . . . ?
C5 N2 C11 C12 100.0(4) . . . . ?
C7 N2 C11 C12 -85.5(4) . . . . ?
C16 C11 C12 C13 3.5(5) . . . . ?
N2 C11 C12 C13 -176.1(3) . . . . ?
C16 C11 C12 C17 -175.6(3) . . . . ?
N2 C11 C12 C17 4.7(5) . . . . ?
C11 C12 C13 C14 -0.8(5) . . . . ?
C17 C12 C13 C14 178.3(4) . . . . ?
C12 C13 C14 C15 -1.8(6) . . . . ?
C12 C13 C14 C18 178.8(3) . . . . ?
C13 C14 C15 C16 2.1(6) . . . . ?
C18 C14 C15 C16 -178.5(4) . . . . ?
C14 C15 C16 C11 0.4(6) . . . . ?
C14 C15 C16 C19 -177.8(4) . . . . ?
C12 C11 C16 C15 -3.3(5) . . . . ?
N2 C11 C16 C15 176.4(3) . . . . ?
C12 C11 C16 C19 174.9(4) . . . . ?
N2 C11 C16 C19 -5.4(5) . . . . ?
C5 N1 C20 C21 -88.7(4) . . . . ?
C6 N1 C20 C21 83.5(4) . . . . ?
C5 N1 C20 C25 94.2(4) . . . . ?
C6 N1 C20 C25 -93.6(4) . . . . ?
C25 C20 C21 C22 -1.6(5) . . . . ?
N1 C20 C21 C22 -178.5(3) . . . . ?
C25 C20 C21 C26 177.2(3) . . . . ?
N1 C20 C21 C26 0.3(5) . . . . ?
C20 C21 C22 C23 0.7(5) . . . . ?
C26 C21 C22 C23 -178.1(3) . . . . ?
C21 C22 C23 C24 0.8(5) . . . . ?
C21 C22 C23 C27 -177.8(3) . . . . ?
C22 C23 C24 C25 -1.4(5) . . . . ?
C27 C23 C24 C25 177.1(3) . . . . ?
C21 C20 C25 C24 1.0(5) . . . . ?
N1 C20 C25 C24 177.9(3) . . . . ?
C21 C20 C25 C28 179.3(3) . . . . ?
N1 C20 C25 C28 -3.8(5) . . . . ?
C23 C24 C25 C20 0.5(5) . . . . ?
C23 C24 C25 C28 -177.8(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
C6 H6 O10 0.95 2.29 3.022(5) 133.5 1_545
C29 H29B O3 0.99 2.38 3.358(9) 168.5 4_666

####################################################################### 
# 
# 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_Complex12
_database_code_depnum_ccdc_archive 'CCDC 1501958'
_audit_update_record             
;
2016-08-31 deposited with the CCDC.
2016-10-14 downloaded from the CCDC.
;

_audit_creation_date             2016-07-11T13:36:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_moiety         '2(C34 H36 N2 O6 Re2 S2), C H2 Cl2'
_chemical_formula_sum            'C69 H74 Cl2 N4 O12 Re4 S4'
_chemical_formula_weight         2095.30
_chemical_absolute_configuration ad

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'A b a 2'
_symmetry_space_group_name_Hall  'A 2 -2ac'
_symmetry_Int_Tables_number      41
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1, z+1/2'
'x+1/2, -y+1, z+1/2'

_cell_length_a                   37.853(3)
_cell_length_b                   11.6230(9)
_cell_length_c                   16.6584(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7329.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1990
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      21.63
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow-brown
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4040

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

_exptl_absorpt_coefficient_mu    6.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER TWINABS V2012/1'
_exptl_absorpt_correction_T_min  0.587755
_exptl_absorpt_correction_T_max  0.745685
_shelx_estimated_absorpt_T_min   0.646
_shelx_estimated_absorpt_T_max   0.726

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_unetI/netI     0.2218
_diffrn_reflns_number            56012
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.076
_diffrn_reflns_theta_max         28.408
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.839
_diffrn_reflns_point_group_measured_fraction_max 0.779
_reflns_Friedel_fraction_full    0.667
_reflns_Friedel_fraction_max     0.549
_reflns_Friedel_coverage         0.516
_reflns_number_total             56012
_reflns_number_gt                32333
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0417P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         56012
_refine_ls_number_parameters     438
_refine_ls_number_restraints     223
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1548
_refine_ls_R_factor_gt           0.0817
_refine_ls_wR_factor_ref         0.2116
_refine_ls_wR_factor_gt          0.1685
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1126 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(11)
_refine_diff_density_max         2.817
_refine_diff_density_min         -2.684
_refine_diff_density_rms         0.392

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 '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'

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
C1 C 0.1499(10) 0.810(4) 0.317(2) 0.021(10) Uani 1 1 d . U . . .
C2 C 0.0874(11) 0.809(4) 0.248(2) 0.024(10) Uani 1 1 d . U . . .
C3 C 0.0980(11) 0.715(4) 0.399(2) 0.028(11) Uani 1 1 d . U . . .
C9 C 0.1281(11) 0.509(4) 0.059(3) 0.027(11) Uani 1 1 d . U . . .
C8 C 0.1942(11) 0.529(3) 0.130(2) 0.017(9) Uani 1 1 d . U . . .
C10 C 0.1519(10) 0.709(3) 0.125(2) 0.015(9) Uani 1 1 d . U . . .
C4 C 0.1272(9) 0.437(3) 0.256(2) 0.016(9) Uani 1 1 d . U . . .
C5 C 0.1262(9) 0.316(3) 0.2700(18) 0.014(9) Uani 1 1 d . U . . .
C7 C 0.1055(9) 0.137(3) 0.297(3) 0.022(9) Uani 1 1 d . U . . .
H7 H 0.09 0.076 0.3109 0.026 Uiso 1 1 calc R U . . .
C6 C 0.1405(9) 0.130(3) 0.284(2) 0.022(10) Uani 1 1 d . U . . .
H6 H 0.1545 0.0621 0.2857 0.026 Uiso 1 1 calc R U . . .
C11 C 0.0605(9) 0.293(3) 0.306(2) 0.018(9) Uani 1 1 d . U . . .
C12 C 0.0524(10) 0.313(3) 0.384(2) 0.017(9) Uani 1 1 d . U . . .
C13 C 0.0172(11) 0.344(4) 0.401(2) 0.029(11) Uani 1 1 d . U . . .
H13 H 0.0105 0.3593 0.455 0.035 Uiso 1 1 calc R U . . .
C14 C -0.0069(11) 0.354(3) 0.342(2) 0.020(10) Uani 1 1 d . U . . .
H14 H -0.0303 0.3771 0.355 0.024 Uiso 1 1 calc R U . . .
C15 C 0.0021(10) 0.331(4) 0.262(2) 0.021(10) Uani 1 1 d . U . . .
H15 H -0.0154 0.3375 0.2214 0.026 Uiso 1 1 calc R U . . .
C16 C 0.0359(10) 0.299(3) 0.242(2) 0.013(8) Uani 1 1 d . U . . .
C17 C 0.0632(11) 0.241(3) 0.524(2) 0.027(11) Uani 1 1 d . U . . .
H17A H 0.0526 0.169 0.5055 0.041 Uiso 1 1 calc R U . . .
H17B H 0.0451 0.2887 0.5499 0.041 Uiso 1 1 calc R U . . .
H17C H 0.0821 0.2245 0.5623 0.041 Uiso 1 1 calc R U . . .
C18 C 0.0784(10) 0.306(3) 0.453(2) 0.021(10) Uani 1 1 d . U . . .
H18 H 0.0995 0.2619 0.4333 0.025 Uiso 1 1 calc R U . . .
C19 C 0.0907(11) 0.424(3) 0.478(2) 0.036(12) Uani 1 1 d . U . . .
H19A H 0.0704 0.4696 0.4959 0.054 Uiso 1 1 calc R U . . .
H19B H 0.1019 0.4626 0.4322 0.054 Uiso 1 1 calc R U . . .
H19C H 0.1078 0.4171 0.5219 0.054 Uiso 1 1 calc R U . . .
C20 C 0.0340(11) 0.149(3) 0.135(2) 0.034(12) Uani 1 1 d . U . . .
H20A H 0.0082 0.1461 0.1392 0.051 Uiso 1 1 calc R U . . .
H20B H 0.0446 0.0942 0.1723 0.051 Uiso 1 1 calc R U . . .
H20C H 0.0411 0.1303 0.0799 0.051 Uiso 1 1 calc R U . . .
C21 C 0.0469(10) 0.272(3) 0.156(3) 0.026(9) Uani 1 1 d . U . . .
H21 H 0.0732 0.2746 0.1519 0.031 Uiso 1 1 calc R U . . .
C22 C 0.0312(11) 0.357(4) 0.096(2) 0.027(11) Uani 1 1 d . U . . .
H22A H 0.0381 0.4354 0.1109 0.04 Uiso 1 1 calc R U . . .
H22B H 0.0054 0.3504 0.0963 0.04 Uiso 1 1 calc R U . . .
H22C H 0.0401 0.3396 0.042 0.04 Uiso 1 1 calc R U . . .
C23 C 0.1893(10) 0.261(3) 0.246(2) 0.019(9) Uani 1 1 d . U . . .
C24 C 0.2123(9) 0.290(3) 0.308(2) 0.019(9) Uani 1 1 d . U . . .
C25 C 0.2476(9) 0.303(3) 0.288(3) 0.025(9) Uani 1 1 d . U . . .
H25 H 0.2642 0.3203 0.3292 0.03 Uiso 1 1 calc R U . . .
C26 C 0.2594(12) 0.293(4) 0.209(2) 0.029(11) Uani 1 1 d . U . . .
H26 H 0.2835 0.3065 0.1955 0.034 Uiso 1 1 calc R U . . .
C27 C 0.2354(10) 0.262(3) 0.150(3) 0.024(10) Uani 1 1 d . U . . .
H27 H 0.2438 0.2476 0.0975 0.028 Uiso 1 1 calc R U . . .
C28 C 0.2002(9) 0.250(3) 0.165(3) 0.015(8) Uani 1 1 d . U . . .
C29 C 0.2011(10) 0.293(3) 0.396(2) 0.015(9) Uani 1 1 d . U . . .
H29 H 0.1752 0.3093 0.3978 0.019 Uiso 1 1 calc R U . . .
C30 C 0.2078(11) 0.170(4) 0.433(2) 0.039(13) Uani 1 1 d . U . . .
H30A H 0.2331 0.1518 0.4309 0.058 Uiso 1 1 calc R U . . .
H30B H 0.1944 0.1121 0.4034 0.058 Uiso 1 1 calc R U . . .
H30C H 0.2001 0.1698 0.4896 0.058 Uiso 1 1 calc R U . . .
C31 C 0.2203(11) 0.386(3) 0.444(2) 0.030(11) Uani 1 1 d . U . . .
H31A H 0.2444 0.3601 0.4561 0.046 Uiso 1 1 calc R U . . .
H31B H 0.2076 0.3994 0.4946 0.046 Uiso 1 1 calc R U . . .
H31C H 0.2211 0.4573 0.4131 0.046 Uiso 1 1 calc R U . . .
C32 C 0.1742(11) 0.214(3) 0.100(2) 0.024(10) Uani 1 1 d . U . . .
H32 H 0.1502 0.2427 0.1152 0.028 Uiso 1 1 calc R U . . .
C33 C 0.1727(12) 0.080(4) 0.094(2) 0.041(13) Uani 1 1 d . U . . .
H33A H 0.1962 0.0504 0.0801 0.062 Uiso 1 1 calc R U . . .
H33B H 0.1557 0.0574 0.0528 0.062 Uiso 1 1 calc R U . . .
H33C H 0.1654 0.0481 0.1461 0.062 Uiso 1 1 calc R U . . .
C34 C 0.1832(11) 0.261(4) 0.018(2) 0.038(12) Uani 1 1 d . U . . .
H34A H 0.2061 0.2308 0.0011 0.057 Uiso 1 1 calc R U . . .
H34B H 0.1843 0.3453 0.0207 0.057 Uiso 1 1 calc R U . . .
H34C H 0.165 0.2379 -0.0204 0.057 Uiso 1 1 calc R U . . .
N2 N 0.0964(7) 0.253(2) 0.2877(18) 0.012(7) Uani 1 1 d . U . . .
N1 N 0.1523(8) 0.242(3) 0.2663(16) 0.014(7) Uani 1 1 d . U . . .
O1 O 0.1715(7) 0.883(2) 0.3290(15) 0.027(7) Uani 1 1 d . . . . .
O2 O 0.0684(8) 0.875(2) 0.2204(16) 0.033(8) Uani 1 1 d . . . . .
O3 O 0.0863(8) 0.726(2) 0.4654(17) 0.038(8) Uani 1 1 d . . . . .
O9 O 0.1177(8) 0.484(2) -0.0031(16) 0.036(8) Uani 1 1 d . . . . .
O8 O 0.2234(7) 0.516(2) 0.1110(16) 0.029(7) Uani 1 1 d . . . . .
O10 O 0.1551(7) 0.802(3) 0.0996(17) 0.033(8) Uani 1 1 d . . . . .
S2 S 0.1575(2) 0.5314(8) 0.3088(6) 0.018(2) Uani 1 1 d . . . . .
S1 S 0.0895(3) 0.5262(9) 0.2363(6) 0.019(2) Uani 1 1 d . . . . .
Re1 Re 0.11738(4) 0.69275(13) 0.29625(10) 0.0186(4) Uani 1 1 d . . . . .
Re2 Re 0.14635(4) 0.55672(14) 0.16260(9) 0.0182(4) Uani 1 1 d . . . . .
Cl1 Cl 0.0376(3) 0.9721(11) 0.3968(6) 0.041(3) Uani 1 1 d . . . . .
C35 C 0 1 0.340(4) 0.040(19) Uani 1 2 d S TU P . .
H35A H -0.0047 0.933 0.305 0.048 Uiso 0.5 1 calc R U P . .
H35B H 0.0047 1.067 0.3049 0.048 Uiso 0.5 1 calc R U P . .



#----------------------------------------------------------------------------#
#                   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.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.19(4) . ?
C1 Re1 1.87(4) . ?
C2 O2 1.15(4) . ?
C2 Re1 1.94(4) . ?
C3 O3 1.20(4) . ?
C3 Re1 1.88(4) . ?
C9 O9 1.15(4) . ?
C9 Re2 1.93(4) . ?
C8 O8 1.16(4) . ?
C8 Re2 1.92(4) . ?
C10 O10 1.17(4) . ?
C10 Re2 1.89(4) . ?
C4 C5 1.43(5) . ?
C4 S1 1.79(4) . ?
C4 S2 1.82(4) . ?
C4 Re2 2.21(4) . ?
C5 N1 1.31(4) . ?
C5 N2 1.37(4) . ?
C7 C6 1.35(4) . ?
C7 N2 1.40(4) . ?
C7 H7 0.95 . ?
C6 N1 1.41(4) . ?
C6 H6 0.95 . ?
C11 C12 1.36(5) . ?
C11 C16 1.41(5) . ?
C11 N2 1.47(4) . ?
C12 C13 1.41(5) . ?
C12 C18 1.51(5) . ?
C13 C14 1.34(5) . ?
C13 H13 0.95 . ?
C14 C15 1.40(5) . ?
C14 H14 0.95 . ?
C15 C16 1.37(5) . ?
C15 H15 0.95 . ?
C16 C21 1.53(5) . ?
C17 C18 1.51(5) . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 C19 1.52(5) . ?
C18 H18 1 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 C21 1.55(5) . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C22 1.52(5) . ?
C21 H21 1 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 C24 1.40(5) . ?
C23 C28 1.41(5) . ?
C23 N1 1.46(4) . ?
C24 C25 1.39(4) . ?
C24 C29 1.52(5) . ?
C25 C26 1.40(5) . ?
C25 H25 0.95 . ?
C26 C27 1.38(5) . ?
C26 H26 0.95 . ?
C27 C28 1.36(5) . ?
C27 H27 0.95 . ?
C28 C32 1.52(5) . ?
C29 C31 1.53(5) . ?
C29 C30 1.58(6) . ?
C29 H29 1 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 C34 1.51(5) . ?
C32 C33 1.56(6) . ?
C32 H32 1 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
S2 Re1 2.422(10) . ?
S2 Re2 2.490(10) . ?
S1 Re1 2.421(10) . ?
S1 Re2 2.503(10) . ?
Re1 Re2 2.943(2) . ?
Cl1 C35 1.74(3) . ?
C35 Cl1 1.74(3) 2_575 ?
C35 H35A 0.99 . ?
C35 H35B 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
O1 C1 Re1 178(3) . . ?
O2 C2 Re1 177(4) . . ?
O3 C3 Re1 177(4) . . ?
O9 C9 Re2 178(4) . . ?
O8 C8 Re2 178(3) . . ?
O10 C10 Re2 178(3) . . ?
C5 C4 S1 125(3) . . ?
C5 C4 S2 122(3) . . ?
S1 C4 S2 104(2) . . ?
C5 C4 Re2 138(3) . . ?
S1 C4 Re2 76.6(14) . . ?
S2 C4 Re2 75.7(14) . . ?
N1 C5 N2 107(3) . . ?
N1 C5 C4 128(3) . . ?
N2 C5 C4 125(3) . . ?
C6 C7 N2 107(3) . . ?
C6 C7 H7 126.7 . . ?
N2 C7 H7 126.7 . . ?
C7 C6 N1 107(3) . . ?
C7 C6 H6 126.7 . . ?
N1 C6 H6 126.7 . . ?
C12 C11 C16 124(4) . . ?
C12 C11 N2 117(3) . . ?
C16 C11 N2 118(3) . . ?
C11 C12 C13 117(3) . . ?
C11 C12 C18 125(3) . . ?
C13 C12 C18 119(3) . . ?
C14 C13 C12 121(4) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 121(4) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 121(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 116(3) . . ?
C15 C16 C21 122(3) . . ?
C11 C16 C21 121(3) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 C17 112(3) . . ?
C12 C18 C19 111(3) . . ?
C17 C18 C19 110(3) . . ?
C12 C18 H18 107.7 . . ?
C17 C18 H18 107.7 . . ?
C19 C18 H18 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C16 112(3) . . ?
C22 C21 C20 109(3) . . ?
C16 C21 C20 108(3) . . ?
C22 C21 H21 109 . . ?
C16 C21 H21 109 . . ?
C20 C21 H21 109 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 123(3) . . ?
C24 C23 N1 117(3) . . ?
C28 C23 N1 119(3) . . ?
C25 C24 C23 116(4) . . ?
C25 C24 C29 120(3) . . ?
C23 C24 C29 123(3) . . ?
C24 C25 C26 122(4) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C27 C26 C25 119(4) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C28 C27 C26 123(4) . . ?
C28 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
C27 C28 C23 116(4) . . ?
C27 C28 C32 122(4) . . ?
C23 C28 C32 121(3) . . ?
C24 C29 C31 113(3) . . ?
C24 C29 C30 108(3) . . ?
C31 C29 C30 111(3) . . ?
C24 C29 H29 108.3 . . ?
C31 C29 H29 108.3 . . ?
C30 C29 H29 108.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C34 C32 C28 113(3) . . ?
C34 C32 C33 108(3) . . ?
C28 C32 C33 110(3) . . ?
C34 C32 H32 108.4 . . ?
C28 C32 H32 108.4 . . ?
C33 C32 H32 108.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C5 N2 C7 109(3) . . ?
C5 N2 C11 130(3) . . ?
C7 N2 C11 120(3) . . ?
C5 N1 C6 111(3) . . ?
C5 N1 C23 130(3) . . ?
C6 N1 C23 119(3) . . ?
C4 S2 Re1 91.7(12) . . ?
C4 S2 Re2 59.3(12) . . ?
Re1 S2 Re2 73.6(3) . . ?
C4 S1 Re1 92.3(13) . . ?
C4 S1 Re2 59.2(12) . . ?
Re1 S1 Re2 73.4(3) . . ?
C1 Re1 C3 89.3(17) . . ?
C1 Re1 C2 87.4(16) . . ?
C3 Re1 C2 93.1(17) . . ?
C1 Re1 S1 161.2(11) . . ?
C3 Re1 S1 108.5(13) . . ?
C2 Re1 S1 97.4(13) . . ?
C1 Re1 S2 97.8(12) . . ?
C3 Re1 S2 105.9(13) . . ?
C2 Re1 S2 160.3(12) . . ?
S1 Re1 S2 71.9(3) . . ?
C1 Re1 Re2 106.6(11) . . ?
C3 Re1 Re2 155.4(13) . . ?
C2 Re1 Re2 106.0(11) . . ?
S1 Re1 Re2 54.6(2) . . ?
S2 Re1 Re2 54.3(2) . . ?
C10 Re2 C8 87.5(16) . . ?
C10 Re2 C9 90.6(17) . . ?
C8 Re2 C9 92.4(16) . . ?
C10 Re2 C4 149.3(14) . . ?
C8 Re2 C4 113.8(14) . . ?
C9 Re2 C4 109.2(16) . . ?
C10 Re2 S2 114.6(11) . . ?
C8 Re2 S2 95.4(10) . . ?
C9 Re2 S2 153.8(13) . . ?
C4 Re2 S2 45.0(9) . . ?
C10 Re2 S1 113.0(11) . . ?
C8 Re2 S1 157.9(11) . . ?
C9 Re2 S1 95.1(13) . . ?
C4 Re2 S1 44.2(9) . . ?
S2 Re2 S1 69.5(3) . . ?
C10 Re2 Re1 77.8(11) . . ?
C8 Re2 Re1 130.8(11) . . ?
C9 Re2 Re1 133.9(13) . . ?
C4 Re2 Re1 71.5(10) . . ?
S2 Re2 Re1 52.1(2) . . ?
S1 Re2 Re1 52.0(2) . . ?
Cl1 C35 Cl1 114(3) . 2_575 ?
Cl1 C35 H35A 108.7 . . ?
Cl1 C35 H35A 108.7 2_575 . ?
Cl1 C35 H35B 108.7 . . ?
Cl1 C35 H35B 108.7 2_575 . ?
H35A C35 H35B 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C4 C5 N1 163(3) . . . . ?
S2 C4 C5 N1 -54(5) . . . . ?
Re2 C4 C5 N1 51(6) . . . . ?
S1 C4 C5 N2 -15(5) . . . . ?
S2 C4 C5 N2 128(3) . . . . ?
Re2 C4 C5 N2 -126(4) . . . . ?
N2 C7 C6 N1 0(4) . . . . ?
C16 C11 C12 C13 -2(6) . . . . ?
N2 C11 C12 C13 -177(3) . . . . ?
C16 C11 C12 C18 179(4) . . . . ?
N2 C11 C12 C18 5(6) . . . . ?
C11 C12 C13 C14 0(6) . . . . ?
C18 C12 C13 C14 179(4) . . . . ?
C12 C13 C14 C15 1(7) . . . . ?
C13 C14 C15 C16 -1(7) . . . . ?
C14 C15 C16 C11 -1(6) . . . . ?
C14 C15 C16 C21 180(4) . . . . ?
C12 C11 C16 C15 3(6) . . . . ?
N2 C11 C16 C15 177(3) . . . . ?
C12 C11 C16 C21 -178(4) . . . . ?
N2 C11 C16 C21 -4(5) . . . . ?
C11 C12 C18 C17 -135(4) . . . . ?
C13 C12 C18 C17 46(5) . . . . ?
C11 C12 C18 C19 101(5) . . . . ?
C13 C12 C18 C19 -78(5) . . . . ?
C15 C16 C21 C22 42(5) . . . . ?
C11 C16 C21 C22 -137(4) . . . . ?
C15 C16 C21 C20 -79(5) . . . . ?
C11 C16 C21 C20 102(4) . . . . ?
C28 C23 C24 C25 -2(6) . . . . ?
N1 C23 C24 C25 178(3) . . . . ?
C28 C23 C24 C29 -175(3) . . . . ?
N1 C23 C24 C29 5(6) . . . . ?
C23 C24 C25 C26 2(6) . . . . ?
C29 C24 C25 C26 175(4) . . . . ?
C24 C25 C26 C27 -4(6) . . . . ?
C25 C26 C27 C28 6(6) . . . . ?
C26 C27 C28 C23 -6(6) . . . . ?
C26 C27 C28 C32 -179(4) . . . . ?
C24 C23 C28 C27 4(6) . . . . ?
N1 C23 C28 C27 -176(3) . . . . ?
C24 C23 C28 C32 178(4) . . . . ?
N1 C23 C28 C32 -2(5) . . . . ?
C25 C24 C29 C31 41(5) . . . . ?
C23 C24 C29 C31 -146(4) . . . . ?
C25 C24 C29 C30 -82(4) . . . . ?
C23 C24 C29 C30 91(4) . . . . ?
C27 C28 C32 C34 -35(5) . . . . ?
C23 C28 C32 C34 151(4) . . . . ?
C27 C28 C32 C33 86(4) . . . . ?
C23 C28 C32 C33 -88(4) . . . . ?
N1 C5 N2 C7 2(4) . . . . ?
C4 C5 N2 C7 180(3) . . . . ?
N1 C5 N2 C11 174(3) . . . . ?
C4 C5 N2 C11 -8(6) . . . . ?
C6 C7 N2 C5 -1(4) . . . . ?
C6 C7 N2 C11 -174(3) . . . . ?
C12 C11 N2 C5 -91(5) . . . . ?
C16 C11 N2 C5 94(5) . . . . ?
C12 C11 N2 C7 81(5) . . . . ?
C16 C11 N2 C7 -94(4) . . . . ?
N2 C5 N1 C6 -2(4) . . . . ?
C4 C5 N1 C6 -180(3) . . . . ?
N2 C5 N1 C23 177(3) . . . . ?
C4 C5 N1 C23 -1(6) . . . . ?
C7 C6 N1 C5 1(4) . . . . ?
C7 C6 N1 C23 -178(3) . . . . ?
C24 C23 N1 C5 89(5) . . . . ?
C28 C23 N1 C5 -91(5) . . . . ?
C24 C23 N1 C6 -93(4) . . . . ?
C28 C23 N1 C6 87(4) . . . . ?
C5 C4 S2 Re1 -152(3) . . . . ?
S1 C4 S2 Re1 -2.2(15) . . . . ?
Re2 C4 S2 Re1 69.8(7) . . . . ?
C5 C4 S2 Re2 138(3) . . . . ?
S1 C4 S2 Re2 -72.0(15) . . . . ?
C5 C4 S1 Re1 151(3) . . . . ?
S2 C4 S1 Re1 2.2(15) . . . . ?
Re2 C4 S1 Re1 -69.1(7) . . . . ?
C5 C4 S1 Re2 -140(3) . . . . ?
S2 C4 S1 Re2 71.3(15) . . . . ?

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
C7 H7 Cl1 0.95 2.73 3.61(4) 154.8 1_545
C6 H6 O1 0.95 2.29 3.19(4) 156.7 1_545

