# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_COMPOUND1
_database_code_depnum_ccdc_archive 'CCDC 1848843'
_audit_update_record             
;
2018-06-13 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT431_COMPOUND1           
;
PROBLEM: Short Inter HL..A Contact  Cl5      ..O1W              2.65 Ang.
RESPONSE: The solvent molecules were dynamically disordered within voids. It is most likely at the origin of that.
;
# Added during the CSD deposition process: Wednesday 13 June 2018 08:46 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H7 Cl6 Cu N4 O0.50 Re'
_chemical_formula_weight         629.62

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   6.866(4)
_cell_length_b                   23.629(15)
_cell_length_c                   10.181(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.96(2)
_cell_angle_gamma                90
_cell_volume                     1571.3(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3722
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      28.4

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.661
_exptl_crystal_F_000             1172
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    10.065
_shelx_estimated_absorpt_T_min   0.165
_shelx_estimated_absorpt_T_max   0.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.378
_exptl_absorpt_correction_T_max  0.498
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6678
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.273
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measured_fraction_theta_full 0.880
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_Laue_measured_fraction_full 0.880
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_point_group_measured_fraction_full 0.880
_reflns_number_total             2498
_reflns_number_gt                2214
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0035(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2498
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.1287
_refine_ls_wR_factor_gt          0.1250
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_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_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
Re1 Re 0.41261(5) 0.68041(2) 0.05204(4) 0.0314(2) Uani 1 1 d . . . . .
Cu1 Cu 0.73486(15) 0.51528(5) 0.46077(11) 0.0336(3) Uani 1 1 d . . . . .
Cl1 Cl 0.6577(4) 0.65761(12) -0.0558(3) 0.0479(6) Uani 1 1 d . . . . .
Cl2 Cl 0.1465(4) 0.67590(11) -0.1518(3) 0.0497(7) Uani 1 1 d . . . . .
Cl3 Cl 0.4727(4) 0.77547(11) 0.0481(3) 0.0515(7) Uani 1 1 d . . . . .
Cl4 Cl 0.1882(4) 0.69126(13) 0.1821(3) 0.0498(7) Uani 1 1 d . . . . .
Cl5 Cl 0.9726(3) 0.51804(11) 0.6716(2) 0.0413(6) Uani 1 1 d . . . . .
Cl6 Cl 0.6201(3) 0.42924(10) 0.4880(3) 0.0385(5) Uani 1 1 d . . . . .
N1 N 0.7877(9) 0.5978(3) 0.4158(8) 0.0305(17) Uani 1 1 d . . . . .
N2 N 0.5332(9) 0.5213(3) 0.2610(7) 0.0269(16) Uani 1 1 d . . . . .
N3 N 0.3926(9) 0.5915(3) 0.0907(7) 0.0261(15) Uani 1 1 d . . . . .
N4 N 0.6512(10) 0.6679(3) 0.2466(8) 0.0305(17) Uani 1 1 d . . . . .
C1 C 0.9222(12) 0.6362(4) 0.4935(10) 0.036(2) Uani 1 1 d . . . . .
H1 H 1.0164 0.6252 0.5767 0.043 Uiso 1 1 calc R U . . .
C2 C 0.9187(14) 0.6912(4) 0.4492(12) 0.043(3) Uani 1 1 d . . . . .
H2 H 1.0085 0.7177 0.5034 0.051 Uiso 1 1 calc R U . . .
C3 C 0.7834(12) 0.7071(4) 0.3258(9) 0.033(2) Uani 1 1 d . . . . .
H3 H 0.7810 0.7443 0.2956 0.039 Uiso 1 1 calc R U . . .
C4 C 0.6609(10) 0.6160(4) 0.2985(9) 0.0269(18) Uani 1 1 d . . . . .
C5 C 0.5195(10) 0.5741(4) 0.2104(9) 0.0300(19) Uani 1 1 d . . . . .
C6 C 0.4097(12) 0.4826(4) 0.1822(10) 0.036(2) Uani 1 1 d . . . . .
H6 H 0.4139 0.4456 0.2137 0.043 Uiso 1 1 calc R U . . .
C7 C 0.2760(12) 0.4966(4) 0.0549(9) 0.032(2) Uani 1 1 d . . . . .
H7 H 0.1919 0.4692 -0.0001 0.038 Uiso 1 1 calc R U . . .
C8 C 0.2695(11) 0.5509(4) 0.0113(10) 0.033(2) Uani 1 1 d . . . . .
H8 H 0.1794 0.5607 -0.0743 0.040 Uiso 1 1 calc R U . . .
O1W O 0.019(5) 0.4198(19) -0.197(5) 0.203(16) Uiso 0.5 1 d . . P . .


_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 N3 2.149(7) . ?
Re1 N4 2.166(8) . ?
Re1 Cl3 2.286(3) . ?
Re1 Cl2 2.306(3) . ?
Re1 Cl4 2.335(3) . ?
Re1 Cl1 2.338(3) . ?
Cu1 N1 2.061(8) . ?
Cu1 N2 2.083(7) . ?
Cu1 Cl6 2.228(3) . ?
Cu1 Cl5 2.261(3) . ?
Cu1 Cl6 2.952(3) 3_666 ?
N1 C4 1.315(11) . ?
N1 C1 1.360(11) . ?
N2 C6 1.333(11) . ?
N2 C5 1.343(11) . ?
N3 C5 1.326(11) . ?
N3 C8 1.367(11) . ?
N4 C4 1.329(12) . ?
N4 C3 1.371(12) . ?
C1 C2 1.374(14) . ?
C2 C3 1.364(14) . ?
C4 C5 1.480(12) . ?
C6 C7 1.378(13) . ?
C7 C8 1.353(13) . ?

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
N3 Re1 N4 76.8(3) . . ?
N3 Re1 Cl3 170.2(2) . . ?
N4 Re1 Cl3 93.5(2) . . ?
N3 Re1 Cl2 92.40(19) . . ?
N4 Re1 Cl2 169.2(2) . . ?
Cl3 Re1 Cl2 97.29(10) . . ?
N3 Re1 Cl4 84.99(18) . . ?
N4 Re1 Cl4 86.7(2) . . ?
Cl3 Re1 Cl4 93.23(11) . . ?
Cl2 Re1 Cl4 92.13(12) . . ?
N3 Re1 Cl1 87.53(18) . . ?
N4 Re1 Cl1 87.0(2) . . ?
Cl3 Re1 Cl1 93.34(10) . . ?
Cl2 Re1 Cl1 92.97(11) . . ?
Cl4 Re1 Cl1 171.11(10) . . ?
N1 Cu1 N2 80.1(3) . . ?
N1 Cu1 Cl6 169.81(19) . . ?
N2 Cu1 Cl6 91.7(2) . . ?
N1 Cu1 Cl5 93.4(2) . . ?
N2 Cu1 Cl5 173.1(2) . . ?
Cl6 Cu1 Cl5 95.03(10) . . ?
N1 Cu1 Cl6 80.24(19) . 3_666 ?
N2 Cu1 Cl6 78.82(19) . 3_666 ?
Cl6 Cu1 Cl6 92.31(9) . 3_666 ?
Cl5 Cu1 Cl6 102.30(9) . 3_666 ?
C4 N1 C1 116.8(8) . . ?
C4 N1 Cu1 113.5(6) . . ?
C1 N1 Cu1 129.5(6) . . ?
C6 N2 C5 116.7(8) . . ?
C6 N2 Cu1 130.5(7) . . ?
C5 N2 Cu1 112.6(6) . . ?
C5 N3 C8 115.9(8) . . ?
C5 N3 Re1 114.2(6) . . ?
C8 N3 Re1 129.9(6) . . ?
C4 N4 C3 116.5(8) . . ?
C4 N4 Re1 114.9(6) . . ?
C3 N4 Re1 128.5(7) . . ?
N1 C1 C2 120.0(9) . . ?
C3 C2 C1 120.0(9) . . ?
C2 C3 N4 119.7(9) . . ?
N1 C4 N4 126.9(8) . . ?
N1 C4 C5 117.3(8) . . ?
N4 C4 C5 115.7(8) . . ?
N3 C5 N2 126.1(8) . . ?
N3 C5 C4 118.2(8) . . ?
N2 C5 C4 115.7(8) . . ?
N2 C6 C7 121.2(9) . . ?
C8 C7 C6 118.7(8) . . ?
C7 C8 N3 121.3(8) . . ?

_refine_diff_density_max         1.488
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.193

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_COMPOUND_2
_database_code_depnum_ccdc_archive 'CCDC 1848844'
_audit_update_record             
;
2018-06-12 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H7 Br2 Cl7 Cu N4 Re'
_chemical_formula_weight         828.90

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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                   6.8596(2)
_cell_length_b                   24.0998(9)
_cell_length_c                   12.4418(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.665(2)
_cell_angle_gamma                90
_cell_volume                     2006.77(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8896
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      30

_exptl_crystal_description       prism
_exptl_crystal_colour            deep-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.744
_exptl_crystal_F_000             1528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_absorpt_coefficient_mu    12.002
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_T_max  0.522
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41364
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.382
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4368
_reflns_number_gt                3998
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX'
_computing_cell_refinement       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²+22.3998P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4368
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0948
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_restrained_S_all      1.181
_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_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
Re1 Re 0.02660(4) 0.24382(2) 0.35990(2) 0.02847(9) Uani 1 1 d . . . . .
Cl1 Cl -0.2790(3) 0.20163(9) 0.28579(19) 0.0452(5) Uani 1 1 d . . . . .
Cl2 Cl -0.1233(3) 0.31296(8) 0.44187(19) 0.0431(4) Uani 1 1 d . . . . .
Cl3 Cl 0.0323(3) 0.29330(9) 0.20198(18) 0.0461(5) Uani 1 1 d . . . . .
Cl4 Cl 0.3498(3) 0.27289(8) 0.43846(18) 0.0420(4) Uani 1 1 d . . . . .
Cu1 Cu 0.25990(14) 0.02570(4) 0.50025(8) 0.0321(2) Uani 1 1 d . . . . .
Br1 Br 0.18346(12) -0.02835(3) 0.64574(7) 0.03945(19) Uani 1 1 d . . . . .
Br2 Br 0.65216(11) 0.05413(3) 0.59356(7) 0.03693(18) Uani 1 1 d . . . . .
N1 N 0.2662(8) 0.0799(2) 0.3686(5) 0.0270(12) Uani 1 1 d . . . . .
N2 N 0.1617(9) 0.0988(2) 0.5607(5) 0.0283(12) Uani 1 1 d . . . . .
N3 N 0.0523(9) 0.1894(2) 0.4994(5) 0.0286(12) Uani 1 1 d . . . . .
N4 N 0.1606(9) 0.1704(2) 0.3079(5) 0.0302(13) Uani 1 1 d . . . . .
C1 C 0.3193(11) 0.0703(3) 0.2735(6) 0.0329(15) Uani 1 1 d . . . . .
H1A H 0.3731 0.0360 0.2614 0.039 Uiso 1 1 calc R U . . .
C2 C 0.2951(12) 0.1108(3) 0.1920(7) 0.0371(17) Uani 1 1 d . . . . .
H2A H 0.3344 0.1044 0.1261 0.045 Uiso 1 1 calc R U . . .
C3 C 0.2117(12) 0.1606(3) 0.2113(6) 0.0344(16) Uani 1 1 d . . . . .
H3A H 0.1904 0.1879 0.1571 0.041 Uiso 1 1 calc R U . . .
C4 C 0.1896(10) 0.1294(3) 0.3820(6) 0.0258(13) Uani 1 1 d . . . . .
C5 C 0.1316(10) 0.1396(3) 0.4868(6) 0.0264(13) Uani 1 1 d . . . . .
C6 C 0.1119(12) 0.1091(3) 0.6571(6) 0.0342(16) Uani 1 1 d . . . . .
H6A H 0.1314 0.0817 0.7110 0.041 Uiso 1 1 calc R U . . .
C7 C 0.0323(12) 0.1595(3) 0.6777(6) 0.0361(17) Uani 1 1 d . . . . .
H7A H 0.0003 0.1666 0.7452 0.043 Uiso 1 1 calc R U . . .
C8 C 0.0014(12) 0.1989(3) 0.5964(6) 0.0359(17) Uani 1 1 d . . . . .
H8A H -0.0556 0.2327 0.6083 0.043 Uiso 1 1 calc R U . . .
C9 C -0.2596(15) 0.0841(4) 0.9452(8) 0.049(2) Uani 1 1 d . . . . .
H9A H -0.2845 0.1227 0.9213 0.059 Uiso 1 1 calc R U . . .
Cl5 Cl -0.0416(5) 0.06223(15) 0.9077(3) 0.0792(9) Uani 1 1 d . . . . .
Cl6 Cl -0.2309(5) 0.08206(16) 1.0886(2) 0.0764(9) Uani 1 1 d . . . . .
Cl7 Cl -0.4683(5) 0.04447(12) 0.8819(2) 0.0679(7) 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 N3 2.152(6) . ?
Re1 N4 2.158(6) . ?
Re1 Cl3 2.306(2) . ?
Re1 Cl2 2.3094(19) . ?
Re1 Cl4 2.326(2) . ?
Re1 Cl1 2.331(2) . ?
Cu1 N2 2.085(6) . ?
Cu1 N1 2.104(6) . ?
Cu1 Br1 2.3801(11) . ?
Cu1 Br2 2.3950(11) 3_656 ?
Cu1 Br2 2.7726(12) . ?
Cu1 Br1 3.1829(13) 3_556 ?
Br2 Cu1 2.3951(11) 3_656 ?
N1 C4 1.329(9) . ?
N1 C1 1.332(9) . ?
N2 C5 1.330(9) . ?
N2 C6 1.340(9) . ?
N3 C5 1.341(9) . ?
N3 C8 1.347(9) . ?
N4 C4 1.335(9) . ?
N4 C3 1.345(9) . ?
C1 C2 1.392(11) . ?
C2 C3 1.373(11) . ?
C4 C5 1.464(9) . ?
C6 C7 1.380(11) . ?
C7 C8 1.368(11) . ?
C9 Cl5 1.742(10) . ?
C9 Cl6 1.752(10) . ?
C9 Cl7 1.757(10) . ?

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
N3 Re1 N4 77.1(2) . . ?
N3 Re1 Cl3 171.41(16) . . ?
N4 Re1 Cl3 94.64(17) . . ?
N3 Re1 Cl2 92.84(16) . . ?
N4 Re1 Cl2 169.82(17) . . ?
Cl3 Re1 Cl2 95.48(8) . . ?
N3 Re1 Cl4 86.72(17) . . ?
N4 Re1 Cl4 86.76(17) . . ?
Cl3 Re1 Cl4 90.55(8) . . ?
Cl2 Re1 Cl4 94.17(8) . . ?
N3 Re1 Cl1 87.74(17) . . ?
N4 Re1 Cl1 85.93(17) . . ?
Cl3 Re1 Cl1 94.04(8) . . ?
Cl2 Re1 Cl1 92.33(8) . . ?
Cl4 Re1 Cl1 171.66(7) . . ?
N2 Cu1 N1 79.6(2) . . ?
N2 Cu1 Br1 92.64(16) . . ?
N1 Cu1 Br1 167.95(16) . . ?
N2 Cu1 Br2 172.10(17) . 3_656 ?
N1 Cu1 Br2 93.96(16) . 3_656 ?
Br1 Cu1 Br2 92.98(4) . 3_656 ?
N2 Cu1 Br2 90.04(17) . . ?
N1 Cu1 Br2 89.36(16) . . ?
Br1 Cu1 Br2 99.91(4) . . ?
Br2 Cu1 Br2 94.45(4) 3_656 . ?
N2 Cu1 Br1 81.08(17) . 3_556 ?
N1 Cu1 Br1 73.94(16) . 3_556 ?
Br1 Cu1 Br1 95.90(4) . 3_556 ?
Br2 Cu1 Br1 92.82(4) 3_656 3_556 ?
Br2 Cu1 Br1 162.21(4) . 3_556 ?
Cu1 Br2 Cu1 85.55(4) 3_656 . ?
C4 N1 C1 117.5(6) . . ?
C4 N1 Cu1 112.5(5) . . ?
C1 N1 Cu1 129.7(5) . . ?
C5 N2 C6 116.8(6) . . ?
C5 N2 Cu1 112.8(5) . . ?
C6 N2 Cu1 130.1(5) . . ?
C5 N3 C8 116.7(6) . . ?
C5 N3 Re1 114.5(5) . . ?
C8 N3 Re1 128.8(5) . . ?
C4 N4 C3 117.3(6) . . ?
C4 N4 Re1 114.1(5) . . ?
C3 N4 Re1 128.5(5) . . ?
N1 C1 C2 120.8(7) . . ?
C3 C2 C1 118.3(7) . . ?
N4 C3 C2 120.6(7) . . ?
N1 C4 N4 125.5(6) . . ?
N1 C4 C5 117.0(6) . . ?
N4 C4 C5 117.5(6) . . ?
N2 C5 N3 125.8(6) . . ?
N2 C5 C4 117.4(6) . . ?
N3 C5 C4 116.8(6) . . ?
N2 C6 C7 121.2(7) . . ?
C8 C7 C6 118.5(7) . . ?
N3 C8 C7 121.0(7) . . ?
Cl5 C9 Cl6 110.7(6) . . ?
Cl5 C9 Cl7 112.3(5) . . ?
Cl6 C9 Cl7 109.9(5) . . ?

_refine_diff_density_max         2.807
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.186

_shelxl_version_number           2013-4

