# 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_ren363
_audit_block_doi                 10.5517/cc14nnr6
_database_code_depnum_ccdc_archive 'CCDC 1062548'
_audit_update_record             
;
2015-04-30 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H18 N6, Cl6 Re'
_chemical_formula_sum            'C24 H18 Cl6 N6 Re'
_chemical_formula_weight         789.34

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'
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   P21/c

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                   9.9017(5)
_cell_length_b                   14.8558(5)
_cell_length_c                   9.7532(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.682(6)
_cell_angle_gamma                90.00
_cell_volume                     1333.17(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3188
_cell_measurement_theta_min      3.7130
_cell_measurement_theta_max      28.6410

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.027
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.966
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             762
_exptl_absorpt_coefficient_mu    5.187
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;CrysAlis RED, (2005)
;
_exptl_absorpt_correction_T_min  0.48932
_exptl_absorpt_correction_T_max  1.00000

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6356
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.53
_diffrn_reflns_theta_max         25.05
_reflns_number_total             2357
_reflns_number_gt                1898
_reflns_threshold_expression     >2sigma(I)

#========================================================================== 
#
# REFINEMENT DATA

_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;XP in SHELXTL/PC (Sheldrick, 1990b)
 ORTEP-3 W v. 1.062 (Farrugia 1997)
;
_computing_publication_material  
;SHELXL-97 (Sheldrick, 1997) and
 PLATON (Spek, 1990)
;

_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)+(0.0159P)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_number_reflns         2357
_refine_ls_number_parameters     169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0446
_refine_ls_wR_factor_gt          0.0420
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 1.0000 0.5000 0.5000 0.02824(8) Uani 1 2 d S . .
Cl3 Cl 0.76123(10) 0.54419(6) 0.35173(10) 0.0427(2) Uani 1 1 d . . .
Cl2 Cl 0.99162(11) 0.60003(6) 0.68386(10) 0.0447(2) Uani 1 1 d . . .
Cl1 Cl 1.09476(11) 0.61650(6) 0.39950(10) 0.0456(3) Uani 1 1 d . . .
N1 N 0.4175(3) 0.54084(18) 0.3755(3) 0.0309(7) Uani 1 1 d . . .
C1 C 0.4159(4) 0.4517(2) 0.3790(4) 0.0308(8) Uani 1 1 d . . .
C2 C 0.5053(4) 0.4078(2) 0.5109(4) 0.0327(8) Uani 1 1 d . . .
N2 N 0.2856(3) 0.32580(18) 0.2184(3) 0.0393(8) Uani 1 1 d . . .
H2 H 0.3345 0.2912 0.2942 0.047 Uiso 1 1 d R . .
N3 N 0.4607(4) 0.24801(19) 0.4484(3) 0.0459(9) Uani 1 1 d . . .
C8 C 0.5331(4) 0.3101(2) 0.5485(4) 0.0325(9) Uani 1 1 d . . .
C9 C 0.6338(4) 0.2828(2) 0.6825(4) 0.0443(10) Uani 1 1 d . . .
H9 H 0.6835 0.3255 0.7527 0.053 Uiso 1 1 calc R . .
C12 C 0.4889(5) 0.1606(3) 0.4777(4) 0.0564(13) Uani 1 1 d . . .
H12 H 0.4382 0.1188 0.4064 0.068 Uiso 1 1 calc R . .
C3 C 0.3131(4) 0.4138(2) 0.2353(4) 0.0319(8) Uani 1 1 d . . .
C7 C 0.1917(4) 0.2896(2) 0.0961(4) 0.0477(11) Uani 1 1 d . . .
H7 H 0.1759 0.2278 0.0913 0.057 Uiso 1 1 calc R . .
C4 C 0.2413(4) 0.4690(2) 0.1169(4) 0.0426(10) Uani 1 1 d . . .
H4 H 0.2583 0.5307 0.1241 0.051 Uiso 1 1 calc R . .
C5 C 0.1448(5) 0.4328(3) -0.0116(4) 0.0519(11) Uani 1 1 d . . .
H5 H 0.0975 0.4702 -0.0915 0.062 Uiso 1 1 calc R . .
C10 C 0.6609(4) 0.1928(2) 0.7126(4) 0.0493(11) Uani 1 1 d . . .
H10 H 0.7276 0.1742 0.8034 0.059 Uiso 1 1 calc R . .
C11 C 0.5879(5) 0.1303(2) 0.6064(5) 0.0527(11) Uani 1 1 d . . .
H11 H 0.6062 0.0690 0.6228 0.063 Uiso 1 1 calc R . .
C6 C 0.1177(5) 0.3424(3) -0.0231(4) 0.0556(12) Uani 1 1 d . . .
H6 H 0.0512 0.3175 -0.1090 0.067 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 Cl1 2.3487(9) 3_766 ?
Re1 Cl1 2.3487(9) . ?
Re1 Cl2 2.3539(9) . ?
Re1 Cl2 2.3539(9) 3_766 ?
Re1 Cl3 2.3634(9) . ?
Re1 Cl3 2.3634(9) 3_766 ?
N1 C1 1.325(4) . ?
N1 C2 1.329(4) 3_666 ?
C1 C2 1.422(4) . ?
C1 C3 1.505(4) . ?
C2 N1 1.329(4) 3_666 ?
C2 C8 1.499(5) . ?
N2 C7 1.325(4) . ?
N2 C3 1.334(4) . ?
N2 H2 0.8843 . ?
N3 C12 1.336(4) . ?
N3 C8 1.341(5) . ?
C8 C9 1.379(5) . ?
C9 C10 1.375(5) . ?
C9 H9 0.9300 . ?
C12 C11 1.353(5) . ?
C12 H12 0.9300 . ?
C3 C4 1.380(5) . ?
C7 C6 1.369(5) . ?
C7 H7 0.9300 . ?
C4 C5 1.374(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.367(5) . ?
C5 H5 0.9300 . ?
C10 C11 1.380(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C6 H6 0.9300 . ?

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
Cl1 Re1 Cl1 180.00(3) 3_766 . ?
Cl1 Re1 Cl2 90.88(3) 3_766 . ?
Cl1 Re1 Cl2 89.12(3) . . ?
Cl1 Re1 Cl2 89.12(4) 3_766 3_766 ?
Cl1 Re1 Cl2 90.88(4) . 3_766 ?
Cl2 Re1 Cl2 180.000(1) . 3_766 ?
Cl1 Re1 Cl3 89.80(3) 3_766 . ?
Cl1 Re1 Cl3 90.20(3) . . ?
Cl2 Re1 Cl3 88.96(3) . . ?
Cl2 Re1 Cl3 91.04(3) 3_766 . ?
Cl1 Re1 Cl3 90.20(3) 3_766 3_766 ?
Cl1 Re1 Cl3 89.80(3) . 3_766 ?
Cl2 Re1 Cl3 91.04(3) . 3_766 ?
Cl2 Re1 Cl3 88.96(3) 3_766 3_766 ?
Cl3 Re1 Cl3 180.0 . 3_766 ?
C1 N1 C2 124.1(3) . 3_666 ?
N1 C1 C2 118.2(3) . . ?
N1 C1 C3 111.1(3) . . ?
C2 C1 C3 130.7(3) . . ?
N1 C2 C1 117.7(3) 3_666 . ?
N1 C2 C8 110.8(3) 3_666 . ?
C1 C2 C8 131.5(3) . . ?
C7 N2 C3 123.5(3) . . ?
C7 N2 H2 120.1 . . ?
C3 N2 H2 116.3 . . ?
C12 N3 C8 119.9(3) . . ?
N3 C8 C9 119.5(3) . . ?
N3 C8 C2 119.2(3) . . ?
C9 C8 C2 121.3(3) . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
N3 C12 C11 123.0(4) . . ?
N3 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
N2 C3 C4 117.4(3) . . ?
N2 C3 C1 121.3(3) . . ?
C4 C3 C1 121.3(3) . . ?
N2 C7 C6 120.6(4) . . ?
N2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C9 C10 C11 119.2(4) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 118.1(4) . . ?
C12 C11 H11 121.0 . . ?
C10 C11 H11 121.0 . . ?
C5 C6 C7 117.8(4) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?

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
N2 H2 N3 0.88 1.69 2.550(4) 164.4 .
C4 H4 N1 0.93 2.38 2.701(5) 99.9 .
C5 H5 Cl2 0.93 2.81 3.736(4) 171.4 1_454
C7 H7 Cl3 0.93 2.81 3.687(4) 158.3 2_645
C9 H9 N1 0.93 2.36 2.689(4) 100.2 3_666
C11 H11 Cl3 0.93 2.76 3.515(4) 138.5 4_566
C12 H12 Cl3 0.93 2.79 3.684(4) 161.2 2_645

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.090
####################################################################### 
# 
# 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_ren408
_audit_block_doi                 10.5517/cc14nns7
_database_code_depnum_ccdc_archive 'CCDC 1062549'
_audit_update_record             
;
2015-04-30 deposited with the CCDC.
2015-08-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H16 Cl8 Cu N8 O8 Re2, C14 H16 Cu N8'
_chemical_formula_sum            'C32 H32 Cl8 Cu2 N16 O8 Re2'
_chemical_formula_weight         1551.82

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.3780(6)
_cell_length_b                   8.9895(5)
_cell_length_c                   18.1306(8)
_cell_angle_alpha                86.077(4)
_cell_angle_beta                 85.878(5)
_cell_angle_gamma                80.447(6)
_cell_volume                     1180.81(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3920
_cell_measurement_theta_min      3.6040
_cell_measurement_theta_max      28.7050

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.12293
_exptl_crystal_size_mid          0.05229
_exptl_crystal_size_min          0.04554
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_exptl_absorpt_coefficient_mu    6.516
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;CrysAlis RED, (2005)
;
_exptl_absorpt_correction_T_min  0.66309
_exptl_absorpt_correction_T_max  1.00000

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10496
_diffrn_reflns_av_R_equivalents  0.1109
_diffrn_reflns_av_sigmaI/netI    0.1296
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4149
_reflns_number_gt                2675
_reflns_threshold_expression     >2sigma(I)

#========================================================================== 
#
# REFINEMENT DATA

_computing_data_collection       'CrysAlis CCD v. 1.163 (UNIL IC & KUMA 2000)'
_computing_cell_refinement       'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_data_reduction        'CrysAlis RED v. 1.163 (UNIL IC & KUMA 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;XP in SHELXTL/PC (Sheldrick, 1990b)
 ORTEP-3 W v. 1.062 (Farrugia 1997)
;
_computing_publication_material  
;SHELXL-97 (Sheldrick, 1997) and
 PLATON (Spek, 1990)
;

_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)+(0.0826P)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_number_reflns         4149
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1576
_refine_ls_wR_factor_gt          0.1434
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_restrained_S_all      0.962
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.69526(9) 0.69006(6) 0.73180(3) 0.0374(2) Uani 1 1 d . . .
Cu1 Cu 1.0000 1.0000 1.0000 0.0386(6) Uani 1 2 d S . .
Cu2 Cu 1.0000 0.5000 0.5000 0.0447(7) Uani 1 2 d S . .
O1 O 0.7162(11) 0.7430(8) 0.8380(4) 0.0262(18) Uani 1 1 d . . .
O2 O 0.8036(14) 0.8875(9) 0.7114(4) 0.038(2) Uani 1 1 d . . .
O3 O 0.8004(16) 0.9153(12) 0.9032(5) 0.058(3) Uani 1 1 d . . .
O4 O 0.918(2) 1.0511(12) 0.7691(6) 0.079(4) Uani 1 1 d . . .
Cl1 Cl 0.6916(6) 0.6545(4) 0.60484(17) 0.0490(10) Uani 1 1 d . . .
Cl2 Cl 1.0005(5) 0.5625(4) 0.73633(18) 0.0458(9) Uani 1 1 d . . .
Cl3 Cl 0.5816(5) 0.4688(4) 0.76874(19) 0.0486(9) Uani 1 1 d . . .
Cl4 Cl 0.3994(6) 0.8286(4) 0.7329(2) 0.0576(11) Uani 1 1 d . . .
N1 N 0.8521(16) 1.2076(11) 1.0107(5) 0.036(3) Uani 1 1 d . . .
N2 N 0.8502(16) 1.3183(11) 0.9558(6) 0.037(3) Uani 1 1 d . . .
N3 N 0.8259(16) 0.9116(11) 1.0728(6) 0.035(3) Uani 1 1 d . . .
N4 N 0.8825(14) 0.7850(11) 1.1163(5) 0.031(3) Uani 1 1 d . . .
N5 N 1.1558(16) 0.3783(11) 0.5757(6) 0.037(3) Uani 1 1 d . . .
N6 N 1.0917(16) 0.2732(11) 0.6214(5) 0.035(3) Uani 1 1 d . . .
N7 N 0.8625(16) 0.3244(11) 0.4946(6) 0.037(3) Uani 1 1 d . . .
N8 N 0.8445(17) 0.2267(12) 0.5538(5) 0.039(3) Uani 1 1 d . . .
C1 C 0.772(2) 1.2794(17) 1.0692(7) 0.049(4) Uani 1 1 d . . .
H1 H 0.7541 1.2339 1.1163 0.059 Uiso 1 1 calc R . .
C2 C 0.718(2) 1.4310(17) 1.0505(8) 0.055(4) Uani 1 1 d . . .
H2 H 0.6594 1.5045 1.0817 0.066 Uiso 1 1 calc R . .
C3 C 0.766(2) 1.4512(15) 0.9781(8) 0.054(4) Uani 1 1 d . . .
H3 H 0.7440 1.5410 0.9491 0.065 Uiso 1 1 calc R . .
C4 C 0.9233(18) 1.2741(14) 0.8820(6) 0.034(3) Uani 1 1 d . . .
H4A H 0.8584 1.1977 0.8659 0.040 Uiso 1 1 calc R . .
H4B H 0.9048 1.3610 0.8470 0.040 Uiso 1 1 calc R . .
C5 C 0.649(2) 0.9421(15) 1.0851(7) 0.044(4) Uani 1 1 d . . .
H5 H 0.5733 1.0236 1.0630 0.053 Uiso 1 1 calc R . .
C6 C 0.588(2) 0.8353(17) 1.1362(8) 0.053(4) Uani 1 1 d . . .
H6 H 0.4679 0.8325 1.1547 0.064 Uiso 1 1 calc R . .
C7 C 0.736(2) 0.7396(15) 1.1527(8) 0.045(4) Uani 1 1 d . . .
H7 H 0.7389 0.6539 1.1846 0.054 Uiso 1 1 calc R . .
C8 C 1.329(2) 0.3682(17) 0.5886(8) 0.048(4) Uani 1 1 d . . .
H8 H 1.4081 0.4286 0.5646 0.057 Uiso 1 1 calc R . .
C9 C 1.379(2) 0.2556(18) 0.6429(8) 0.057(5) Uani 1 1 d . . .
H9 H 1.4942 0.2258 0.6617 0.068 Uiso 1 1 calc R . .
C10 C 1.222(2) 0.1986(14) 0.6624(7) 0.036(3) Uani 1 1 d . . .
H10 H 1.2082 0.1212 0.6980 0.043 Uiso 1 1 calc R . .
C11 C 0.896(2) 0.2614(14) 0.6241(7) 0.040(3) Uani 1 1 d . . .
H11A H 0.8711 0.1830 0.6610 0.048 Uiso 1 1 calc R . .
H11B H 0.8239 0.3563 0.6386 0.048 Uiso 1 1 calc R . .
C12 C 0.782(2) 0.1055(16) 0.5342(8) 0.049(4) Uani 1 1 d . . .
H12 H 0.7610 0.0230 0.5656 0.058 Uiso 1 1 calc R . .
C13 C 0.753(2) 0.1226(15) 0.4599(8) 0.048(4) Uani 1 1 d . . .
H13 H 0.7065 0.0583 0.4308 0.058 Uiso 1 1 calc R . .
C14 C 0.812(2) 0.2625(17) 0.4382(8) 0.049(4) Uani 1 1 d . . .
H14 H 0.8149 0.3045 0.3899 0.059 Uiso 1 1 calc R . .
C15 C 0.840(2) 0.9420(15) 0.7691(8) 0.050(5) Uani 1 1 d . . .
C16 C 0.7817(19) 0.8617(15) 0.8449(7) 0.035(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 O1 2.037(8) . ?
Re1 O2 2.065(9) . ?
Re1 Cl3 2.323(4) . ?
Re1 Cl4 2.326(4) . ?
Re1 Cl1 2.348(3) . ?
Re1 Cl2 2.356(3) . ?
Cu1 N3 1.994(10) . ?
Cu1 N3 1.994(10) 2_777 ?
Cu1 N1 2.014(9) . ?
Cu1 N1 2.014(9) 2_777 ?
Cu2 N5 2.001(11) . ?
Cu2 N5 2.001(11) 2_766 ?
Cu2 N7 2.024(11) 2_766 ?
Cu2 N7 2.024(11) . ?
O1 C16 1.259(16) . ?
O2 C15 1.250(19) . ?
O3 C16 1.217(16) . ?
O4 C15 1.215(18) . ?
N1 C1 1.331(16) . ?
N1 N2 1.357(12) . ?
N2 C3 1.327(16) . ?
N2 C4 1.463(15) . ?
N3 C5 1.295(18) . ?
N3 N4 1.364(12) . ?
N4 C7 1.330(17) . ?
N4 C4 1.445(16) 2_777 ?
N5 C8 1.300(18) . ?
N5 N6 1.338(13) . ?
N6 C10 1.319(16) . ?
N6 C11 1.459(18) . ?
N7 C14 1.300(18) . ?
N7 N8 1.353(13) . ?
N8 C12 1.330(18) . ?
N8 C11 1.426(17) . ?
C1 C2 1.381(19) . ?
C1 H1 0.9300 . ?
C2 C3 1.34(2) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 N4 1.445(16) 2_777 ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.394(19) . ?
C5 H5 0.9300 . ?
C6 C7 1.31(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.386(19) . ?
C8 H8 0.9300 . ?
C9 C10 1.36(2) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.37(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.42(2) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.574(16) . ?

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 Re1 O2 80.5(3) . . ?
O1 Re1 Cl3 93.1(2) . . ?
O2 Re1 Cl3 173.4(2) . . ?
O1 Re1 Cl4 89.8(2) . . ?
O2 Re1 Cl4 89.9(3) . . ?
Cl3 Re1 Cl4 91.47(15) . . ?
O1 Re1 Cl1 172.7(2) . . ?
O2 Re1 Cl1 92.3(2) . . ?
Cl3 Re1 Cl1 94.13(13) . . ?
Cl4 Re1 Cl1 91.17(13) . . ?
O1 Re1 Cl2 86.7(2) . . ?
O2 Re1 Cl2 87.3(3) . . ?
Cl3 Re1 Cl2 91.01(13) . . ?
Cl4 Re1 Cl2 175.84(15) . . ?
Cl1 Re1 Cl2 91.99(13) . . ?
N3 Cu1 N3 180.000(2) . 2_777 ?
N3 Cu1 N1 90.6(4) . . ?
N3 Cu1 N1 89.4(4) 2_777 . ?
N3 Cu1 N1 89.4(4) . 2_777 ?
N3 Cu1 N1 90.6(4) 2_777 2_777 ?
N1 Cu1 N1 180.000(5) . 2_777 ?
N5 Cu2 N5 180.000(2) . 2_766 ?
N5 Cu2 N7 90.8(4) . 2_766 ?
N5 Cu2 N7 89.2(4) 2_766 2_766 ?
N5 Cu2 N7 89.2(4) . . ?
N5 Cu2 N7 90.8(4) 2_766 . ?
N7 Cu2 N7 180.000(1) 2_766 . ?
C16 O1 Re1 115.4(7) . . ?
C15 O2 Re1 113.1(8) . . ?
C1 N1 N2 104.0(10) . . ?
C1 N1 Cu1 132.5(8) . . ?
N2 N1 Cu1 122.2(7) . . ?
C3 N2 N1 112.2(10) . . ?
C3 N2 C4 130.0(11) . . ?
N1 N2 C4 117.6(9) . . ?
C5 N3 N4 105.9(10) . . ?
C5 N3 Cu1 132.2(8) . . ?
N4 N3 Cu1 121.5(8) . . ?
C7 N4 N3 109.2(11) . . ?
C7 N4 C4 131.3(10) . 2_777 ?
N3 N4 C4 119.5(9) . 2_777 ?
C8 N5 N6 105.6(11) . . ?
C8 N5 Cu2 132.5(9) . . ?
N6 N5 Cu2 121.6(9) . . ?
C10 N6 N5 111.4(12) . . ?
C10 N6 C11 129.0(11) . . ?
N5 N6 C11 119.4(10) . . ?
C14 N7 N8 106.2(11) . . ?
C14 N7 Cu2 131.3(9) . . ?
N8 N7 Cu2 121.0(8) . . ?
C12 N8 N7 110.8(11) . . ?
C12 N8 C11 129.9(11) . . ?
N7 N8 C11 119.3(10) . . ?
N1 C1 C2 110.6(12) . . ?
N1 C1 H1 124.7 . . ?
C2 C1 H1 124.7 . . ?
C3 C2 C1 106.4(13) . . ?
C3 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
N2 C3 C2 106.8(12) . . ?
N2 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
N4 C4 N2 109.7(10) 2_777 . ?
N4 C4 H4A 109.7 2_777 . ?
N2 C4 H4A 109.7 . . ?
N4 C4 H4B 109.7 2_777 . ?
N2 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
N3 C5 C6 110.3(12) . . ?
N3 C5 H5 124.9 . . ?
C6 C5 H5 124.9 . . ?
C7 C6 C5 105.6(14) . . ?
C7 C6 H6 127.2 . . ?
C5 C6 H6 127.2 . . ?
C6 C7 N4 109.0(12) . . ?
C6 C7 H7 125.5 . . ?
N4 C7 H7 125.5 . . ?
N5 C8 C9 111.2(14) . . ?
N5 C8 H8 124.4 . . ?
C9 C8 H8 124.4 . . ?
C10 C9 C8 104.4(14) . . ?
C10 C9 H9 127.8 . . ?
C8 C9 H9 127.8 . . ?
N6 C10 C9 107.5(12) . . ?
N6 C10 H10 126.2 . . ?
C9 C10 H10 126.2 . . ?
N8 C11 N6 110.9(11) . . ?
N8 C11 H11A 109.5 . . ?
N6 C11 H11A 109.5 . . ?
N8 C11 H11B 109.5 . . ?
N6 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
N8 C12 C13 108.5(12) . . ?
N8 C12 H12 125.7 . . ?
C13 C12 H12 125.7 . . ?
C12 C13 C14 103.1(13) . . ?
C12 C13 H13 128.5 . . ?
C14 C13 H13 128.5 . . ?
N7 C14 C13 111.4(13) . . ?
N7 C14 H14 124.3 . . ?
C13 C14 H14 124.3 . . ?
O4 C15 O2 123.5(12) . . ?
O4 C15 C16 119.6(15) . . ?
O2 C15 C16 116.8(13) . . ?
O3 C16 O1 125.8(11) . . ?
O3 C16 C15 120.3(13) . . ?
O1 C16 C15 113.9(12) . . ?

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
C4 H4A O4 0.97 2.24 2.968(18) 130.8 .
C4 H4B Cl2 0.97 2.74 3.654(12) 156.7 1_565
C7 H7 Cl3 0.93 2.82 3.415(14) 122.5 2_667
C10 H10 Cl4 0.93 2.82 3.554(13) 136.2 1_645
C10 H10 O4 0.93 2.57 3.248(18) 130.4 1_545
C11 H11A O4 0.97 2.24 3.130(15) 152.2 1_545
C11 H11B Cl1 0.97 2.74 3.609(13) 149.4 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.517
_refine_diff_density_min         -1.719
_refine_diff_density_rms         0.253
