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

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

data_R-1
_database_code_depnum_ccdc_archive 'CCDC 1039529'
_audit_update_record             
;
2014-12-16 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H30 Cl2 N4 O6 Re2, 4(C H2 Cl2)'
_chemical_formula_sum            'C38 H38 Cl10 N4 O6 Re2'
_chemical_formula_weight         1373.62
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.6966(7)
_cell_length_b                   10.4541(4)
_cell_length_c                   19.4795(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.697(6)
_cell_angle_gamma                90.00
_cell_volume                     2376.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5277
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.32

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1324
_exptl_absorpt_coefficient_mu    5.698
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2888
_exptl_absorpt_correction_T_max  0.3808
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8793
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         25.10
_reflns_number_total             5728
_reflns_number_gt                4636
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Bruker, 2002)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1082P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_number_reflns         5728
_refine_ls_number_parameters     544
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.1888
_refine_ls_wR_factor_gt          0.1754
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.80073(7) 0.73463(6) 0.28738(4) 0.0400(2) Uani 1 1 d . . .
Re2 Re 0.24382(7) 0.99489(7) 0.22855(5) 0.0452(3) Uani 1 1 d . . .
Cl1 Cl 0.7523(9) 0.6655(11) 0.3995(6) 0.119(4) Uani 1 1 d . . .
Cl2 Cl 0.3045(10) 1.0489(11) 0.1157(7) 0.124(4) Uani 1 1 d . . .
Cl3 Cl 0.5022(11) 0.4666(17) 0.3351(7) 0.156(5) Uani 1 1 d . . .
Cl4 Cl 0.359(2) 0.657(2) 0.3857(13) 0.237(10) Uani 1 1 d . . .
Cl5 Cl 0.5352(12) 0.2827(14) 0.1866(10) 0.175(7) Uani 1 1 d . . .
Cl6 Cl 0.712(2) 0.129(3) 0.1593(13) 0.282(15) Uani 1 1 d . . .
Cl7 Cl 0.6143(16) 0.5815(16) 0.0815(7) 0.165(6) Uani 1 1 d . . .
Cl8 Cl 0.523(2) 0.829(2) 0.0512(9) 0.207(9) Uani 1 1 d . . .
Cl9 Cl 0.4221(17) 0.1618(18) 0.4281(9) 0.184(7) Uani 1 1 d . . .
Cl10 Cl 0.509(3) -0.080(3) 0.4621(9) 0.281(15) Uani 1 1 d . . .
O1 O 0.847(2) 0.825(3) 0.1534(13) 0.097(8) Uani 1 1 d U . .
O2 O 1.0510(15) 0.6589(19) 0.3142(9) 0.065(5) Uani 1 1 d U . .
O3 O 0.762(2) 0.472(3) 0.2226(11) 0.098(7) Uani 1 1 d U . .
O4 O 0.2924(16) 1.270(2) 0.2805(9) 0.073(6) Uani 1 1 d U . .
O5 O -0.0031(14) 1.084(3) 0.1889(14) 0.102(8) Uani 1 1 d . . .
O6 O 0.2002(13) 0.9145(17) 0.3485(9) 0.048(4) Uani 1 1 d U . .
N1 N 0.8065(17) 0.9267(17) 0.3294(10) 0.048(5) Uani 1 1 d . . .
N2 N 0.6298(15) 0.8072(18) 0.2697(9) 0.040(4) Uani 1 1 d U . .
N3 N 0.4143(13) 0.9210(15) 0.2484(8) 0.027(4) Uani 1 1 d . . .
N4 N 0.2379(14) 0.8017(17) 0.1910(9) 0.038(4) Uani 1 1 d . . .
C1 C 0.8298(13) 0.8321(16) 0.1879(9) 0.015(3) Uani 1 1 d U . .
C2 C 0.9601(19) 0.688(2) 0.3034(11) 0.038(5) Uani 1 1 d U . .
C3 C 0.7804(19) 0.568(2) 0.2482(11) 0.043(5) Uani 1 1 d U . .
C4 C 0.267(2) 1.165(3) 0.2555(14) 0.057(6) Uani 1 1 d U . .
C5 C 0.0957(16) 1.0431(19) 0.2074(10) 0.033(4) Uani 1 1 d U . .
C6 C 0.207(2) 0.945(3) 0.3198(14) 0.050(7) Uani 1 1 d U . .
C7 C 0.5423(16) 0.743(3) 0.2376(10) 0.041(4) Uani 1 1 d U . .
H7 H 0.5540 0.6602 0.2216 0.049 Uiso 1 1 calc R . .
C8 C 0.4338(16) 0.799(2) 0.2282(11) 0.042(5) Uani 1 1 d . . .
C9 C 0.5019(16) 0.983(3) 0.2798(10) 0.040(5) Uani 1 1 d U . .
H9 H 0.4912 1.0664 0.2940 0.048 Uiso 1 1 calc R . .
C10 C 0.6101(18) 0.9267(19) 0.2923(12) 0.042(5) Uani 1 1 d . . .
C11 C 0.7059(15) 0.998(2) 0.3261(12) 0.046(5) Uani 1 1 d . . .
C12 C 0.698(2) 1.115(3) 0.3567(12) 0.056(6) Uani 1 1 d U . .
H12 H 0.6288 1.1602 0.3540 0.067 Uiso 1 1 calc R . .
C13 C 0.7932(15) 1.166(2) 0.3916(13) 0.043(6) Uani 1 1 d . . .
C14 C 0.892(2) 1.095(2) 0.3960(12) 0.048(6) Uani 1 1 d . . .
C15 C 0.8970(15) 0.977(2) 0.3648(10) 0.037(5) Uani 1 1 d . . .
H15 H 0.9652 0.9309 0.3686 0.044 Uiso 1 1 calc R . .
C16 C 0.992(2) 1.159(3) 0.4329(15) 0.065(8) Uani 1 1 d . . .
H16 H 1.0617 1.1072 0.4377 0.078 Uiso 1 1 calc R . .
C17 C 0.948(2) 1.214(3) 0.5031(12) 0.063(7) Uani 1 1 d . . .
H17A H 0.8843 1.1679 0.5211 0.075 Uiso 1 1 calc R . .
H17B H 1.0078 1.2326 0.5384 0.075 Uiso 1 1 calc R . .
C18 C 0.914(2) 1.328(3) 0.4537(17) 0.068(8) Uani 1 1 d . . .
H18 H 0.9205 1.4120 0.4757 0.081 Uiso 1 1 calc R . .
C19 C 0.797(3) 1.303(4) 0.4165(18) 0.084(10) Uani 1 1 d U . .
H19A H 0.7369 1.3177 0.4476 0.100 Uiso 1 1 calc R . .
H19B H 0.7855 1.3609 0.3778 0.100 Uiso 1 1 calc R . .
C20 C 1.008(2) 1.294(2) 0.4158(16) 0.063(7) Uani 1 1 d . . .
C21 C 0.993(2) 1.318(3) 0.3313(15) 0.071(8) Uani 1 1 d . . .
H21A H 0.9305 1.2669 0.3122 0.107 Uiso 1 1 calc R . .
H21B H 1.0623 1.2929 0.3109 0.107 Uiso 1 1 calc R . .
H21C H 0.9779 1.4064 0.3220 0.107 Uiso 1 1 calc R . .
C22 C 1.117(2) 1.353(2) 0.4402(15) 0.066(7) Uani 1 1 d . . .
H22A H 1.1091 1.3910 0.4844 0.100 Uiso 1 1 calc R . .
H22B H 1.1378 1.4170 0.4081 0.100 Uiso 1 1 calc R . .
H22C H 1.1754 1.2881 0.4440 0.100 Uiso 1 1 calc R . .
C23 C 0.3333(17) 0.730(2) 0.1972(10) 0.043(5) Uani 1 1 d . . .
C24 C 0.3373(19) 0.610(2) 0.1745(10) 0.041(5) Uani 1 1 d U . .
H24 H 0.4067 0.5662 0.1776 0.050 Uiso 1 1 calc R . .
C25 C 0.238(2) 0.547(2) 0.1456(12) 0.047(6) Uani 1 1 d U . .
C26 C 0.1375(17) 0.621(2) 0.1392(10) 0.042(5) Uani 1 1 d . . .
C27 C 0.138(2) 0.743(3) 0.1618(12) 0.058(6) Uani 1 1 d . . .
H27 H 0.0702 0.7902 0.1580 0.069 Uiso 1 1 calc R . .
C28 C 0.236(2) 0.415(2) 0.1112(19) 0.081(11) Uani 1 1 d . . .
H28A H 0.2830 0.4171 0.0719 0.098 Uiso 1 1 calc R . .
H28B H 0.2694 0.3522 0.1435 0.098 Uiso 1 1 calc R . .
C29 C 0.116(2) 0.373(3) 0.0877(15) 0.063(7) Uani 1 1 d . . .
H29 H 0.1065 0.2854 0.0707 0.076 Uiso 1 1 calc R . .
C30 C 0.032(3) 0.420(3) 0.1463(17) 0.081(9) Uani 1 1 d U . .
H30A H -0.0417 0.3785 0.1444 0.098 Uiso 1 1 calc R . .
H30B H 0.0680 0.4208 0.1927 0.098 Uiso 1 1 calc R . .
C31 C 0.033(2) 0.550(3) 0.1098(15) 0.063(7) Uani 1 1 d . . .
H31 H -0.0386 0.5974 0.1093 0.075 Uiso 1 1 calc R . .
C32 C 0.058(3) 0.485(4) 0.0413(17) 0.089(9) Uani 1 1 d U . .
C33 C -0.052(3) 0.431(4) 0.003(2) 0.106(12) Uani 1 1 d U . .
H33A H -0.0959 0.4998 -0.0184 0.159 Uiso 1 1 calc R . .
H33B H -0.0977 0.3876 0.0349 0.159 Uiso 1 1 calc R . .
H33C H -0.0313 0.3718 -0.0320 0.159 Uiso 1 1 calc R . .
C34 C 0.131(3) 0.550(3) -0.0073(15) 0.095(11) Uani 1 1 d . . .
H34A H 0.0961 0.6301 -0.0195 0.142 Uiso 1 1 d R . .
H34B H 0.1376 0.4991 -0.0480 0.142 Uiso 1 1 d R . .
H34C H 0.2065 0.5647 0.0141 0.142 Uiso 1 1 d R . .
C35 C 0.364(2) 0.480(3) 0.3479(14) 0.065(6) Uani 1 1 d U . .
H35A H 0.3410 0.4169 0.3805 0.078 Uiso 1 1 d R . .
H35B H 0.3173 0.4728 0.3053 0.078 Uiso 1 1 d R . .
C36 C 0.612(6) 0.209(8) 0.118(3) 0.19(2) Uani 1 1 d U . .
H36A H 0.5597 0.1489 0.0942 0.231 Uiso 1 1 d R . .
H36B H 0.6359 0.2685 0.0829 0.231 Uiso 1 1 d R . .
C37 C 0.639(6) 0.730(8) 0.047(3) 0.19(2) Uani 1 1 d U . .
H37A H 0.7026 0.7669 0.0743 0.230 Uiso 1 1 d R . .
H37B H 0.6601 0.7212 0.0000 0.230 Uiso 1 1 d R . .
C38 C 0.393(6) 0.033(7) 0.480(4) 0.20(2) Uani 1 1 d U . .
H38A H 0.3206 -0.0046 0.4648 0.243 Uiso 1 1 d R . .
H38B H 0.3921 0.0546 0.5285 0.243 Uiso 1 1 d R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C3 1.91(2) . ?
Re1 C2 1.93(2) . ?
Re1 N2 2.145(18) . ?
Re1 N1 2.168(19) . ?
Re1 C1 2.236(17) . ?
Re1 Cl1 2.402(13) . ?
Re2 C5 1.83(2) . ?
Re2 C4 1.87(3) . ?
Re2 C6 1.93(3) . ?
Re2 N4 2.147(17) . ?
Re2 N3 2.150(15) . ?
Re2 Cl2 2.420(12) . ?
Cl3 C35 1.65(3) . ?
Cl4 C35 1.99(4) . ?
Cl5 C36 1.83(6) . ?
Cl6 C36 1.61(7) . ?
Cl7 C37 1.72(7) . ?
Cl8 C37 1.71(7) . ?
Cl9 C38 1.73(7) . ?
Cl10 C38 1.85(7) . ?
O1 C1 0.72(2) . ?
O2 C2 1.11(3) . ?
O3 C3 1.13(4) . ?
O4 C4 1.22(4) . ?
O5 C5 1.26(3) . ?
O6 C6 0.66(3) . ?
N1 C15 1.33(3) . ?
N1 C11 1.39(3) . ?
N2 C7 1.35(3) . ?
N2 C10 1.35(3) . ?
N3 C9 1.33(3) . ?
N3 C8 1.36(3) . ?
N4 C23 1.35(3) . ?
N4 C27 1.41(3) . ?
C7 C8 1.40(3) . ?
C7 H7 0.9300 . ?
C8 C23 1.48(3) . ?
C9 C10 1.40(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.46(3) . ?
C11 C12 1.37(4) . ?
C12 C13 1.37(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.37(3) . ?
C13 C19 1.52(4) . ?
C14 C15 1.38(3) . ?
C14 C16 1.48(3) . ?
C15 H15 0.9300 . ?
C16 C20 1.47(4) . ?
C16 C17 1.60(4) . ?
C16 H16 0.9800 . ?
C17 C18 1.57(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C20 1.41(4) . ?
C18 C19 1.52(5) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C22 1.46(4) . ?
C20 C21 1.66(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.33(3) . ?
C24 C25 1.42(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.40(3) . ?
C25 C28 1.54(3) . ?
C26 C27 1.35(4) . ?
C26 C31 1.51(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.51(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C32 1.61(5) . ?
C29 C30 1.63(4) . ?
C29 H29 0.9800 . ?
C30 C31 1.53(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.54(4) . ?
C31 H31 0.9800 . ?
C32 C34 1.48(4) . ?
C32 C33 1.56(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Re1 C2 85.8(10) . . ?
C3 Re1 N2 99.7(9) . . ?
C2 Re1 N2 174.0(9) . . ?
C3 Re1 N1 174.5(9) . . ?
C2 Re1 N1 99.7(8) . . ?
N2 Re1 N1 74.9(7) . . ?
C3 Re1 C1 95.3(8) . . ?
C2 Re1 C1 93.2(7) . . ?
N2 Re1 C1 83.8(6) . . ?
N1 Re1 C1 84.4(7) . . ?
C3 Re1 Cl1 93.3(7) . . ?
C2 Re1 Cl1 93.3(7) . . ?
N2 Re1 Cl1 88.9(5) . . ?
N1 Re1 Cl1 86.5(6) . . ?
C1 Re1 Cl1 169.5(5) . . ?
C5 Re2 C4 85.5(10) . . ?
C5 Re2 C6 91.1(10) . . ?
C4 Re2 C6 92.0(11) . . ?
C5 Re2 N4 100.0(8) . . ?
C4 Re2 N4 172.3(9) . . ?
C6 Re2 N4 93.2(9) . . ?
C5 Re2 N3 174.5(8) . . ?
C4 Re2 N3 99.9(9) . . ?
C6 Re2 N3 89.7(9) . . ?
N4 Re2 N3 74.5(6) . . ?
C5 Re2 Cl2 93.5(7) . . ?
C4 Re2 Cl2 89.2(8) . . ?
C6 Re2 Cl2 175.4(8) . . ?
N4 Re2 Cl2 85.1(5) . . ?
N3 Re2 Cl2 85.7(5) . . ?
C15 N1 C11 117(2) . . ?
C15 N1 Re1 124.3(15) . . ?
C11 N1 Re1 118.2(15) . . ?
C7 N2 C10 118(2) . . ?
C7 N2 Re1 124.7(16) . . ?
C10 N2 Re1 116.9(15) . . ?
C9 N3 C8 116.8(17) . . ?
C9 N3 Re2 126.1(14) . . ?
C8 N3 Re2 117.1(12) . . ?
C23 N4 C27 117(2) . . ?
C23 N4 Re2 119.2(13) . . ?
C27 N4 Re2 123.6(16) . . ?
O1 C1 Re1 146(3) . . ?
O2 C2 Re1 178(2) . . ?
O3 C3 Re1 176(2) . . ?
O4 C4 Re2 171(2) . . ?
O5 C5 Re2 175(2) . . ?
O6 C6 Re2 166(4) . . ?
N2 C7 C8 120(2) . . ?
N2 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
N3 C8 C7 122(2) . . ?
N3 C8 C23 115.8(18) . . ?
C7 C8 C23 123(2) . . ?
N3 C9 C10 123(2) . . ?
N3 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
N2 C10 C9 120(2) . . ?
N2 C10 C11 118.3(19) . . ?
C9 C10 C11 122(2) . . ?
C12 C11 N1 123(2) . . ?
C12 C11 C10 125.1(19) . . ?
N1 C11 C10 112(2) . . ?
C13 C12 C11 119(2) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C14 C13 C12 119(2) . . ?
C14 C13 C19 119(2) . . ?
C12 C13 C19 122(2) . . ?
C13 C14 C15 121(2) . . ?
C13 C14 C16 115(2) . . ?
C15 C14 C16 124(2) . . ?
N1 C15 C14 121.8(19) . . ?
N1 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C20 C16 C14 115(3) . . ?
C20 C16 C17 84(2) . . ?
C14 C16 C17 107(2) . . ?
C20 C16 H16 115.3 . . ?
C14 C16 H16 115.3 . . ?
C17 C16 H16 115.3 . . ?
C18 C17 C16 80.4(18) . . ?
C18 C17 H17A 115.2 . . ?
C16 C17 H17A 115.2 . . ?
C18 C17 H17B 115.2 . . ?
C16 C17 H17B 115.2 . . ?
H17A C17 H17B 112.2 . . ?
C20 C18 C19 115(3) . . ?
C20 C18 C17 87(2) . . ?
C19 C18 C17 110(2) . . ?
C20 C18 H18 113.9 . . ?
C19 C18 H18 113.9 . . ?
C17 C18 H18 113.9 . . ?
C13 C19 C18 109(3) . . ?
C13 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
C13 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C18 C20 C22 115(3) . . ?
C18 C20 C16 90(2) . . ?
C22 C20 C16 117(3) . . ?
C18 C20 C21 116(2) . . ?
C22 C20 C21 107(2) . . ?
C16 C20 C21 111(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N4 123(2) . . ?
C24 C23 C8 124(2) . . ?
N4 C23 C8 113(2) . . ?
C23 C24 C25 121(2) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 116(2) . . ?
C26 C25 C28 118(2) . . ?
C24 C25 C28 125(2) . . ?
C27 C26 C25 120(2) . . ?
C27 C26 C31 125(2) . . ?
C25 C26 C31 114(2) . . ?
C26 C27 N4 122(2) . . ?
C26 C27 H27 119.1 . . ?
N4 C27 H27 119.1 . . ?
C29 C28 C25 112(2) . . ?
C29 C28 H28A 109.2 . . ?
C25 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C25 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 C32 108(2) . . ?
C28 C29 C30 107(3) . . ?
C32 C29 C30 85(2) . . ?
C28 C29 H29 117.2 . . ?
C32 C29 H29 117.2 . . ?
C30 C29 H29 117.2 . . ?
C31 C30 C29 85(2) . . ?
C31 C30 H30A 114.4 . . ?
C29 C30 H30A 114.4 . . ?
C31 C30 H30B 114.4 . . ?
C29 C30 H30B 114.4 . . ?
H30A C30 H30B 111.6 . . ?
C26 C31 C32 111(2) . . ?
C26 C31 C30 107(2) . . ?
C32 C31 C30 91(3) . . ?
C26 C31 H31 115.1 . . ?
C32 C31 H31 115.1 . . ?
C30 C31 H31 115.1 . . ?
C34 C32 C31 120(3) . . ?
C34 C32 C33 111(3) . . ?
C31 C32 C33 112(2) . . ?
C34 C32 C29 117(3) . . ?
C31 C32 C29 86(2) . . ?
C33 C32 C29 108(3) . . ?
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 107.3 . . ?
C32 C34 H34B 110.8 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 110.3 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Cl3 C35 Cl4 101.1(18) . . ?
Cl3 C35 H35A 111.1 . . ?
Cl4 C35 H35A 112.0 . . ?
Cl3 C35 H35B 111.7 . . ?
Cl4 C35 H35B 111.2 . . ?
H35A C35 H35B 109.6 . . ?
Cl6 C36 Cl5 103(4) . . ?
Cl6 C36 H36A 108.2 . . ?
Cl5 C36 H36A 107.1 . . ?
Cl6 C36 H36B 116.6 . . ?
Cl5 C36 H36B 114.9 . . ?
H36A C36 H36B 106.9 . . ?
Cl8 C37 Cl7 112(3) . . ?
Cl8 C37 H37A 108.4 . . ?
Cl7 C37 H37A 106.8 . . ?
Cl8 C37 H37B 110.7 . . ?
Cl7 C37 H37B 110.2 . . ?
H37A C37 H37B 108.6 . . ?
Cl9 C38 Cl10 102(3) . . ?
Cl9 C38 H38A 109.8 . . ?
Cl10 C38 H38A 108.5 . . ?
Cl9 C38 H38B 114.2 . . ?
Cl10 C38 H38B 112.8 . . ?
H38A C38 H38B 108.8 . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         2.477
_refine_diff_density_min         -3.744
_refine_diff_density_rms         0.217
####################################################################### 
# 
# 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_S-1
_database_code_depnum_ccdc_archive 'CCDC 1039530'
_audit_update_record             
;
2014-12-16 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H30 Cl2 N4 O6 Re2, 4(C H2 Cl2)'
_chemical_formula_sum            'C38 H38 Cl10 N4 O6 Re2'
_chemical_formula_weight         1373.62
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.6986(3)
_cell_length_b                   10.4365(3)
_cell_length_c                   19.3757(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.659(3)
_cell_angle_gamma                90.00
_cell_volume                     2360.80(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    5187
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.52

_exptl_crystal_description       Prism
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1324
_exptl_absorpt_coefficient_mu    5.737
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.2693
_exptl_absorpt_correction_T_max  0.3651
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9603
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         25.10
_reflns_number_total             6721
_reflns_number_gt                5807
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Bruker, 2002)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0851P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(2)
_refine_ls_number_reflns         6721
_refine_ls_number_parameters     545
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1355
_refine_ls_wR_factor_gt          0.1281
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.19783(5) 0.26560(5) 0.71260(3) 0.03192(16) Uani 1 1 d U . .
Re2 Re 0.75508(5) 0.00521(5) 0.77110(3) 0.03572(17) Uani 1 1 d . . .
Cl1 Cl 0.2476(6) 0.3358(8) 0.5998(5) 0.116(3) Uani 1 1 d . . .
Cl2 Cl 0.6948(6) -0.0470(7) 0.8853(4) 0.100(2) Uani 1 1 d . . .
Cl3 Cl 0.3828(10) 0.4220(9) 0.9197(4) 0.146(4) Uani 1 1 d . . .
Cl4 Cl 0.4736(12) 0.1702(12) 0.9485(5) 0.180(5) Uani 1 1 d . . .
Cl5 Cl 0.5796(9) 0.8351(10) 0.5741(5) 0.140(3) Uani 1 1 d . . .
Cl6 Cl 0.4833(13) 1.0759(12) 0.5392(5) 0.189(6) Uani 1 1 d . . .
Cl7 Cl 0.4979(6) 0.5349(9) 0.6655(4) 0.115(3) Uani 1 1 d . . .
Cl8 Cl 0.6423(11) 0.3370(9) 0.6138(6) 0.155(4) Uani 1 1 d . . .
Cl9 Cl 0.4674(7) 0.7134(8) 0.8123(7) 0.154(4) Uani 1 1 d . . .
Cl10 Cl 0.2791(11) 0.8608(13) 0.8398(7) 0.197(6) Uani 1 1 d . . .
O1 O 0.1612(19) 0.168(2) 0.8302(9) 0.071(6) Uani 1 1 d U . .
O2 O -0.0547(9) 0.3408(12) 0.6856(6) 0.053(3) Uani 1 1 d . . .
O3 O 0.2343(12) 0.5330(14) 0.7737(8) 0.072(4) Uani 1 1 d . . .
O4 O 0.7116(11) -0.2721(12) 0.7200(8) 0.063(4) Uani 1 1 d . . .
O5 O 1.0026(12) -0.0788(15) 0.8063(8) 0.073(4) Uani 1 1 d . . .
O6 O 0.8039(12) 0.0830(14) 0.6385(7) 0.072(5) Uani 1 1 d U . .
N1 N 0.1908(11) 0.0727(11) 0.6671(6) 0.033(3) Uani 1 1 d . . .
N2 N 0.3702(10) 0.1901(12) 0.7293(6) 0.028(3) Uani 1 1 d . . .
N3 N 0.5897(10) 0.0828(11) 0.7519(6) 0.028(3) Uani 1 1 d . . .
N4 N 0.7643(9) 0.1992(12) 0.8068(6) 0.027(3) Uani 1 1 d . . .
C1 C 0.166(3) 0.176(3) 0.8116(13) 0.0455(15) Uani 1 1 d U . .
C2 C 0.0420(14) 0.3147(16) 0.6959(8) 0.036(4) Uani 1 1 d . . .
C3 C 0.2199(14) 0.4298(16) 0.7528(10) 0.040(4) Uani 1 1 d . . .
C4 C 0.7276(15) -0.1649(18) 0.7424(9) 0.046(4) Uani 1 1 d U . .
C5 C 0.9084(14) -0.0460(15) 0.7935(9) 0.040(4) Uani 1 1 d . . .
C6 C 0.7941(13) 0.0657(15) 0.6719(8) 0.027(3) Uani 1 1 d U . .
C7 C 0.4606(12) 0.2568(19) 0.7620(7) 0.038(3) Uani 1 1 d . . .
H7 H 0.4476 0.3383 0.7793 0.045 Uiso 1 1 calc R . .
C8 C 0.5678(12) 0.2064(15) 0.7696(7) 0.033(3) Uani 1 1 d . . .
C9 C 0.4975(11) 0.0239(16) 0.7216(7) 0.035(4) Uani 1 1 d . . .
H9 H 0.5075 -0.0608 0.7083 0.042 Uiso 1 1 calc R . .
C10 C 0.3919(13) 0.0742(14) 0.7082(8) 0.033(3) Uani 1 1 d . . .
C11 C 0.2920(11) 0.0065(16) 0.6730(7) 0.033(3) Uani 1 1 d . . .
C12 C 0.2984(13) -0.1174(16) 0.6447(9) 0.043(4) Uani 1 1 d . . .
H12 H 0.3663 -0.1639 0.6487 0.052 Uiso 1 1 calc R . .
C13 C 0.2023(13) -0.1674(16) 0.6113(9) 0.040(4) Uani 1 1 d . . .
C14 C 0.1045(13) -0.0984(15) 0.6038(7) 0.035(4) Uani 1 1 d . . .
C15 C 0.1048(11) 0.0216(15) 0.6344(7) 0.032(3) Uani 1 1 d . . .
H15 H 0.0370 0.0684 0.6307 0.039 Uiso 1 1 calc R . .
C16 C 0.0056(13) -0.1588(15) 0.5630(8) 0.039(4) Uani 1 1 d . . .
H16 H -0.0638 -0.1066 0.5565 0.047 Uiso 1 1 calc R . .
C17 C 0.0543(16) -0.2164(18) 0.4949(8) 0.055(5) Uani 1 1 d . . .
H17A H 0.1179 -0.1691 0.4777 0.066 Uiso 1 1 calc R . .
H17B H -0.0035 -0.2360 0.4583 0.066 Uiso 1 1 calc R . .
C18 C 0.0903(15) -0.3341(19) 0.5438(9) 0.052(5) Uani 1 1 d . . .
H18 H 0.0848 -0.4185 0.5217 0.063 Uiso 1 1 calc R . .
C19 C 0.2072(16) -0.3031(18) 0.5808(10) 0.050(5) Uani 1 1 d . . .
H19A H 0.2667 -0.3078 0.5483 0.059 Uiso 1 1 calc R . .
H19B H 0.2247 -0.3648 0.6174 0.059 Uiso 1 1 calc R . .
C20 C -0.0113(15) -0.2980(17) 0.5874(9) 0.048(4) Uani 1 1 d . . .
C21 C 0.0061(15) -0.3214(15) 0.6674(8) 0.041(4) Uani 1 1 d . . .
H21A H -0.0661 -0.3129 0.6879 0.061 Uiso 1 1 calc R . .
H21B H 0.0591 -0.2595 0.6874 0.061 Uiso 1 1 calc R . .
H21C H 0.0358 -0.4061 0.6758 0.061 Uiso 1 1 calc R . .
C22 C -0.1226(15) -0.3539(15) 0.5613(10) 0.055(5) Uani 1 1 d . . .
H22A H -0.1289 -0.3498 0.5117 0.082 Uiso 1 1 calc R . .
H22B H -0.1842 -0.3064 0.5795 0.082 Uiso 1 1 calc R . .
H22C H -0.1267 -0.4417 0.5758 0.082 Uiso 1 1 calc R . .
C23 C 0.6678(11) 0.2724(18) 0.8039(7) 0.035(3) Uani 1 1 d . . .
C24 C 0.6640(14) 0.3924(15) 0.8283(8) 0.042(4) Uani 1 1 d . . .
H24 H 0.5941 0.4352 0.8259 0.050 Uiso 1 1 calc R . .
C25 C 0.7600(15) 0.4554(16) 0.8571(9) 0.042(4) Uani 1 1 d . . .
C26 C 0.8634(13) 0.3856(13) 0.8581(6) 0.029(3) Uani 1 1 d . . .
C27 C 0.8591(12) 0.2546(19) 0.8338(7) 0.040(4) Uani 1 1 d . . .
H27 H 0.9262 0.2067 0.8373 0.048 Uiso 1 1 calc R . .
C28 C 0.7671(15) 0.5818(18) 0.8885(10) 0.051(5) Uani 1 1 d . . .
H28A H 0.7208 0.5828 0.9282 0.062 Uiso 1 1 calc R . .
H28B H 0.7350 0.6439 0.8555 0.062 Uiso 1 1 calc R . .
C29 C 0.8850(17) 0.6214(17) 0.9109(10) 0.055(5) Uani 1 1 d . . .
H29 H 0.8919 0.7081 0.9302 0.066 Uiso 1 1 calc R . .
C30 C 0.9684(17) 0.5901(17) 0.8546(11) 0.061(5) Uani 1 1 d . . .
H30A H 1.0419 0.6331 0.8602 0.073 Uiso 1 1 calc R . .
H30B H 0.9354 0.5958 0.8075 0.073 Uiso 1 1 calc R . .
C31 C 0.9656(15) 0.4523(16) 0.8876(10) 0.048(4) Uani 1 1 d . . .
H31 H 1.0372 0.4038 0.8867 0.057 Uiso 1 1 calc R . .
C32 C 0.9419(15) 0.512(2) 0.9581(9) 0.057(5) Uani 1 1 d . . .
C33 C 1.053(2) 0.561(2) 0.9960(13) 0.094(9) Uani 1 1 d . . .
H33A H 1.0407 0.5719 1.0442 0.141 Uiso 1 1 calc R . .
H33B H 1.0736 0.6415 0.9765 0.141 Uiso 1 1 calc R . .
H33C H 1.1130 0.4999 0.9909 0.141 Uiso 1 1 calc R . .
C34 C 0.869(3) 0.441(2) 1.0081(10) 0.093(9) Uani 1 1 d . . .
H34A H 0.9078 0.3650 1.0241 0.139 Uiso 1 1 calc R . .
H34B H 0.7966 0.4190 0.9850 0.139 Uiso 1 1 calc R . .
H34C H 0.8561 0.4959 1.0468 0.139 Uiso 1 1 calc R . .
C35 C 0.369(3) 0.276(4) 0.9573(15) 0.123(10) Uani 1 1 d U . .
H35A H 0.3612 0.2891 1.0063 0.148 Uiso 1 1 calc R . .
H35B H 0.2978 0.2379 0.9385 0.148 Uiso 1 1 calc R . .
C36 C 0.590(4) 0.967(4) 0.527(2) 0.161(15) Uani 1 1 d U . .
H36A H 0.5882 0.9436 0.4786 0.194 Uiso 1 1 calc R . .
H36B H 0.6637 1.0070 0.5390 0.194 Uiso 1 1 calc R . .
C37 C 0.625(3) 0.487(4) 0.6422(16) 0.125(10) Uani 1 1 d U . .
H37A H 0.6795 0.4995 0.6816 0.150 Uiso 1 1 calc R . .
H37B H 0.6477 0.5446 0.6061 0.150 Uiso 1 1 calc R . .
C38 C 0.386(3) 0.785(5) 0.8712(19) 0.159(14) Uani 1 1 d U . .
H38A H 0.3594 0.7200 0.9021 0.191 Uiso 1 1 calc R . .
H38B H 0.4339 0.8441 0.8988 0.191 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C3 1.893(17) . ?
Re1 C2 1.901(16) . ?
Re1 N2 2.170(12) . ?
Re1 N1 2.197(12) . ?
Re1 C1 2.19(3) . ?
Re1 Cl1 2.410(9) . ?
Re2 C4 1.882(19) . ?
Re2 C5 1.895(16) . ?
Re2 C6 2.101(16) . ?
Re2 N3 2.108(13) . ?
Re2 N4 2.140(12) . ?
Re2 Cl2 2.426(7) . ?
Cl3 C35 1.70(4) . ?
Cl4 C35 1.67(3) . ?
Cl5 C36 1.66(4) . ?
Cl6 C36 1.72(4) . ?
Cl7 C37 1.66(3) . ?
Cl8 C37 1.68(4) . ?
Cl9 C38 1.71(4) . ?
Cl10 C38 1.57(4) . ?
O2 C2 1.169(18) . ?
O3 C3 1.16(2) . ?
O4 C4 1.21(2) . ?
O5 C5 1.17(2) . ?
O6 C6 0.688(15) . ?
N1 C15 1.272(18) . ?
N1 C11 1.369(19) . ?
N2 C10 1.307(18) . ?
N2 C7 1.385(18) . ?
N3 C9 1.343(18) . ?
N3 C8 1.364(18) . ?
N4 C27 1.328(19) . ?
N4 C23 1.362(19) . ?
C7 C8 1.36(2) . ?
C7 H7 0.9300 . ?
C8 C23 1.48(2) . ?
C9 C10 1.35(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.49(2) . ?
C11 C12 1.41(2) . ?
C12 C13 1.36(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.35(2) . ?
C13 C19 1.54(2) . ?
C14 C15 1.39(2) . ?
C14 C16 1.50(2) . ?
C15 H15 0.9300 . ?
C16 C20 1.54(2) . ?
C16 C17 1.59(2) . ?
C16 H16 0.9800 . ?
C17 C18 1.59(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.54(3) . ?
C18 C20 1.55(2) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C22 1.49(2) . ?
C20 C21 1.57(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.34(2) . ?
C24 C25 1.39(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.41(2) . ?
C25 C28 1.45(2) . ?
C26 C27 1.45(2) . ?
C26 C31 1.47(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.48(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.54(2) . ?
C29 C32 1.58(3) . ?
C29 H29 0.9800 . ?
C30 C31 1.57(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.54(3) . ?
C31 H31 0.9800 . ?
C32 C34 1.52(3) . ?
C32 C33 1.54(2) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Re1 C2 86.0(7) . . ?
C3 Re1 N2 99.6(6) . . ?
C2 Re1 N2 174.3(6) . . ?
C3 Re1 N1 174.3(6) . . ?
C2 Re1 N1 99.7(6) . . ?
N2 Re1 N1 74.8(5) . . ?
C3 Re1 C1 93.0(9) . . ?
C2 Re1 C1 92.8(9) . . ?
N2 Re1 C1 85.6(8) . . ?
N1 Re1 C1 87.5(8) . . ?
C3 Re1 Cl1 93.6(6) . . ?
C2 Re1 Cl1 92.8(5) . . ?
N2 Re1 Cl1 88.2(4) . . ?
N1 Re1 Cl1 85.4(4) . . ?
C1 Re1 Cl1 171.6(8) . . ?
C4 Re2 C5 86.8(7) . . ?
C4 Re2 C6 93.2(7) . . ?
C5 Re2 C6 92.1(7) . . ?
C4 Re2 N3 99.9(6) . . ?
C5 Re2 N3 173.2(6) . . ?
C6 Re2 N3 88.5(5) . . ?
C4 Re2 N4 172.8(6) . . ?
C5 Re2 N4 99.5(6) . . ?
C6 Re2 N4 90.1(5) . . ?
N3 Re2 N4 73.8(4) . . ?
C4 Re2 Cl2 90.2(5) . . ?
C5 Re2 Cl2 93.1(6) . . ?
C6 Re2 Cl2 174.0(4) . . ?
N3 Re2 Cl2 86.0(4) . . ?
N4 Re2 Cl2 86.0(3) . . ?
C15 N1 C11 118.8(13) . . ?
C15 N1 Re1 126.3(10) . . ?
C11 N1 Re1 114.8(10) . . ?
C10 N2 C7 116.7(14) . . ?
C10 N2 Re1 119.1(10) . . ?
C7 N2 Re1 124.1(11) . . ?
C9 N3 C8 112.6(13) . . ?
C9 N3 Re2 127.1(10) . . ?
C8 N3 Re2 120.3(9) . . ?
C27 N4 C23 116.2(14) . . ?
C27 N4 Re2 124.3(11) . . ?
C23 N4 Re2 119.5(10) . . ?
O2 C2 Re1 177.8(15) . . ?
O3 C3 Re1 176.1(17) . . ?
O4 C4 Re2 176.0(16) . . ?
O5 C5 Re2 178.8(17) . . ?
O6 C6 Re2 176(2) . . ?
C8 C7 N2 121.8(17) . . ?
C8 C7 H7 119.1 . . ?
N2 C7 H7 119.1 . . ?
C7 C8 N3 121.7(15) . . ?
C7 C8 C23 124.5(15) . . ?
N3 C8 C23 113.5(12) . . ?
N3 C9 C10 127.2(15) . . ?
N3 C9 H9 116.4 . . ?
C10 C9 H9 116.4 . . ?
N2 C10 C9 119.5(14) . . ?
N2 C10 C11 114.7(13) . . ?
C9 C10 C11 125.7(14) . . ?
N1 C11 C12 119.9(13) . . ?
N1 C11 C10 116.6(14) . . ?
C12 C11 C10 123.5(13) . . ?
C13 C12 C11 118.2(14) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C14 C13 C12 120.9(15) . . ?
C14 C13 C19 120.0(14) . . ?
C12 C13 C19 119.0(15) . . ?
C13 C14 C15 117.1(13) . . ?
C13 C14 C16 116.9(14) . . ?
C15 C14 C16 125.9(14) . . ?
N1 C15 C14 124.9(13) . . ?
N1 C15 H15 117.5 . . ?
C14 C15 H15 117.5 . . ?
C14 C16 C20 110.2(13) . . ?
C14 C16 C17 107.0(13) . . ?
C20 C16 C17 87.6(12) . . ?
C14 C16 H16 116.2 . . ?
C20 C16 H16 116.2 . . ?
C17 C16 H16 116.2 . . ?
C16 C17 C18 83.8(11) . . ?
C16 C17 H17A 114.7 . . ?
C18 C17 H17A 114.7 . . ?
C16 C17 H17B 114.7 . . ?
C18 C17 H17B 114.7 . . ?
H17A C17 H17B 111.8 . . ?
C19 C18 C20 112.7(14) . . ?
C19 C18 C17 108.0(15) . . ?
C20 C18 C17 87.3(13) . . ?
C19 C18 H18 115.2 . . ?
C20 C18 H18 115.2 . . ?
C17 C18 H18 115.2 . . ?
C18 C19 C13 108.7(14) . . ?
C18 C19 H19A 110.0 . . ?
C13 C19 H19A 110.0 . . ?
C18 C19 H19B 110.0 . . ?
C13 C19 H19B 110.0 . . ?
H19A C19 H19B 108.3 . . ?
C22 C20 C16 113.1(15) . . ?
C22 C20 C18 113.9(15) . . ?
C16 C20 C18 86.8(14) . . ?
C22 C20 C21 109.3(15) . . ?
C16 C20 C21 115.9(14) . . ?
C18 C20 C21 116.5(15) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N4 123.8(13) . . ?
C24 C23 C8 123.4(14) . . ?
N4 C23 C8 112.8(14) . . ?
C23 C24 C25 122.7(14) . . ?
C23 C24 H24 118.6 . . ?
C25 C24 H24 118.6 . . ?
C24 C25 C26 115.6(14) . . ?
C24 C25 C28 128.5(15) . . ?
C26 C25 C28 115.8(16) . . ?
C25 C26 C27 118.1(14) . . ?
C25 C26 C31 115.9(13) . . ?
C27 C26 C31 125.9(14) . . ?
N4 C27 C26 123.4(14) . . ?
N4 C27 H27 118.3 . . ?
C26 C27 H27 118.3 . . ?
C25 C28 C29 113.9(16) . . ?
C25 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
C25 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 C30 110.7(15) . . ?
C28 C29 C32 108.5(16) . . ?
C30 C29 C32 89.6(15) . . ?
C28 C29 H29 115.1 . . ?
C30 C29 H29 115.1 . . ?
C32 C29 H29 115.1 . . ?
C29 C30 C31 82.9(13) . . ?
C29 C30 H30A 114.8 . . ?
C31 C30 H30A 114.8 . . ?
C29 C30 H30B 114.8 . . ?
C31 C30 H30B 114.8 . . ?
H30A C30 H30B 111.9 . . ?
C26 C31 C32 110.3(14) . . ?
C26 C31 C30 108.3(15) . . ?
C32 C31 C30 90.1(13) . . ?
C26 C31 H31 115.1 . . ?
C32 C31 H31 115.1 . . ?
C30 C31 H31 115.1 . . ?
C34 C32 C33 110.3(19) . . ?
C34 C32 C31 120.7(16) . . ?
C33 C32 C31 111.3(17) . . ?
C34 C32 C29 118.9(18) . . ?
C33 C32 C29 110.2(17) . . ?
C31 C32 C29 82.6(12) . . ?
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 . . ?
Cl4 C35 Cl3 117.2(18) . . ?
Cl4 C35 H35A 108.0 . . ?
Cl3 C35 H35A 108.0 . . ?
Cl4 C35 H35B 108.0 . . ?
Cl3 C35 H35B 108.0 . . ?
H35A C35 H35B 107.2 . . ?
Cl5 C36 Cl6 113(2) . . ?
Cl5 C36 H36A 108.9 . . ?
Cl6 C36 H36A 108.9 . . ?
Cl5 C36 H36B 108.9 . . ?
Cl6 C36 H36B 108.9 . . ?
H36A C36 H36B 107.8 . . ?
Cl7 C37 Cl8 120(2) . . ?
Cl7 C37 H37A 107.4 . . ?
Cl8 C37 H37A 107.4 . . ?
Cl7 C37 H37B 107.4 . . ?
Cl8 C37 H37B 107.4 . . ?
H37A C37 H37B 106.9 . . ?
Cl10 C38 Cl9 115(2) . . ?
Cl10 C38 H38A 108.5 . . ?
Cl9 C38 H38A 108.5 . . ?
Cl10 C38 H38B 108.5 . . ?
Cl9 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.559
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.174
