# Electronic Supplementary Material (ESI) for Chemical Science
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_rebpda

_refine_special_details          
;
Anomalous molecular geometry and unrealistic atomic displacement parameters
affecting Cl1 and the C3C---O3C carbonyl group trans to it indicated possible
disorder between these ligands. The following distance restraints were applied
during refinement:
RE1---CL1 and RE--CL1' 2.49(1) Angstroms
RE1---C3C and RE1---C3C' 1.92(1) Angstroms
C3C---O3C and C3C'---O3C' 1.15(1) Angstroms
RE1...O3C and RE1...O3C' 3.07(1) Angstroms
where the primed atoms are the equivalent atoms in the minor disorder component.
A single free variable was used to define the major and minor occupancies,
which refined satisfactorily to 0.857(6) and 0.143(6), respectively, using a
model where only the atoms of the major component (Cl1, C3C, O3C) were refined
isotropically. The success of the disorder modelling was confirmed by the
absence of anomalous features in the structure.

The water H atoms (on O1W) could not be located. They are therefore not part of
the model, but they are counted in the formula and in quantities derived from
it.

The two largest peaks in the final difference Fourier map lie 0.83 Angstroms
from Re1.
;

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_structural     
'[Cu (C3 H7 N O) (H2 O) (Re C12 H6 N2 O4, 3(C O), Cl] (C3 H7 N O)'
_chemical_formula_moiety         'C18 H15 Cl Cu N3 O9 Re, C3 H7 N O'
_chemical_formula_sum            'C21 H22 Cl Cu N4 O10 Re'
_chemical_formula_weight         775.62

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'

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

_cell_length_a                   10.0183(7)
_cell_length_b                   27.574(2)
_cell_length_c                   9.4686(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.291(1)
_cell_angle_gamma                90.00
_cell_volume                     2604.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6494
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      29.38

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1508
_exptl_absorpt_coefficient_mu    5.624
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS 2004/1'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.6942
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Daresbury Laboratory Station 9.8'
_diffrn_radiation_monochromator  'silicon (111)'
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       OMEGA
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14720
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_av_sigmaI/netI    0.066
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         30.55
_reflns_number_total             7561
_reflns_number_gt                6874
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  
'Bruker SHELXTL; enCIFer (Allen et al., 2004); PLATON (Spek, 2009)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'rigid rotor or rotating group'
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00067(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.022(6)
_refine_ls_number_reflns         7561
_refine_ls_number_parameters     356
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0620
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   0.91
_refine_ls_restrained_S_all      0.91
_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 0.309704(19) 0.237351(5) 0.76271(2) 0.02033(5) Uani 1 1 d D . .
Cl1 Cl 0.08941(15) 0.20219(5) 0.79007(18) 0.0336(5) Uani 0.857(6) 1 d PD A 1
Cl1' Cl 0.5250(10) 0.2807(5) 0.7981(16) 0.045(4) Uiso 0.143(6) 1 d PD A 2
C1C C 0.3566(5) 0.19388(16) 0.6180(5) 0.0244(10) Uani 1 1 d . A .
O1C O 0.3884(4) 0.16764(13) 0.5327(4) 0.0340(8) Uani 1 1 d . . .
C2C C 0.2339(5) 0.27921(17) 0.6148(6) 0.0279(10) Uani 1 1 d . A .
O2C O 0.1846(4) 0.30381(15) 0.5272(4) 0.0429(10) Uani 1 1 d . . .
C3C C 0.4787(5) 0.2715(2) 0.7624(8) 0.0285(13) Uani 0.857(6) 1 d PD A 1
O3C O 0.5748(5) 0.29386(17) 0.7559(7) 0.0518(14) Uani 0.857(6) 1 d PD A 1
C3C' C 0.136(2) 0.2069(17) 0.735(5) 0.048(11) Uiso 0.143(6) 1 d PD A 2
O3C' O 0.037(2) 0.1860(12) 0.743(4) 0.054(9) Uiso 0.143(6) 1 d PD A 2
O1 O 0.1224(4) 0.41951(12) 0.9201(4) 0.0264(8) Uani 1 1 d . A .
O2 O 0.1080(4) 0.42278(13) 1.1533(4) 0.0371(9) Uani 1 1 d . A .
O3 O 0.4891(4) 0.03722(12) 1.1476(4) 0.0303(8) Uani 1 1 d . . .
O4 O 0.4402(3) 0.04442(11) 0.9142(4) 0.0272(7) Uani 1 1 d . . .
N1 N 0.2687(4) 0.28044(14) 0.9447(4) 0.0223(8) Uani 1 1 d . A .
N2 N 0.3664(4) 0.19084(13) 0.9436(4) 0.0205(7) Uani 1 1 d . A .
C1 C 0.2228(5) 0.32616(16) 0.9383(5) 0.0236(9) Uani 1 1 d . . .
H1 H 0.2079 0.3414 0.8483 0.028 Uiso 1 1 calc R A .
C2 C 0.1961(4) 0.35200(16) 1.0581(5) 0.0234(9) Uani 1 1 d . A .
C3 C 0.2214(5) 0.33048(16) 1.1887(5) 0.0245(9) Uani 1 1 d . . .
H3 H 0.2037 0.3474 1.2724 0.029 Uiso 1 1 calc R A .
C4 C 0.2730(5) 0.28385(17) 1.1971(5) 0.0244(9) Uani 1 1 d . A .
H4 H 0.2919 0.2686 1.2866 0.029 Uiso 1 1 calc R . .
C5 C 0.2967(4) 0.25977(15) 1.0734(5) 0.0212(8) Uani 1 1 d . . .
C6 C 0.3487(5) 0.20948(15) 1.0732(5) 0.0210(8) Uani 1 1 d . A .
C7 C 0.3746(5) 0.18223(17) 1.1951(5) 0.0282(10) Uani 1 1 d . . .
H7 H 0.3674 0.1966 1.2852 0.034 Uiso 1 1 calc R A .
C8 C 0.4105(5) 0.13450(17) 1.1861(5) 0.0272(10) Uani 1 1 d . A .
H8 H 0.4269 0.1154 1.2695 0.033 Uiso 1 1 calc R . .
C9 C 0.4225(5) 0.11454(15) 1.0552(5) 0.0212(9) Uani 1 1 d . . .
C10 C 0.4028(4) 0.14414(15) 0.9374(5) 0.0199(8) Uani 1 1 d . A .
H10 H 0.4157 0.1307 0.8472 0.024 Uiso 1 1 calc R . .
C11 C 0.1384(5) 0.40270(16) 1.0452(6) 0.0256(9) Uani 1 1 d . . .
C12 C 0.4548(4) 0.06108(16) 1.0395(5) 0.0228(9) Uani 1 1 d . A .
Cu1 Cu 0.02346(6) 0.480208(19) 0.90592(6) 0.02301(12) Uani 1 1 d . . .
O1W O 0.1845(3) 0.51650(12) 0.8695(4) 0.0299(8) Uani 1 1 d . A .
O1N O -0.1464(3) 0.44707(12) 0.9352(4) 0.0296(7) Uani 1 1 d . A .
N1N N -0.3040(5) 0.42488(17) 1.0787(5) 0.0346(10) Uani 1 1 d . A .
C1NC C -0.1918(5) 0.44692(16) 1.0534(6) 0.0308(11) Uani 1 1 d . . .
H1NA H -0.1429 0.4636 1.1293 0.037 Uiso 1 1 calc R A .
C1NB C -0.3554(6) 0.4292(2) 1.2176(7) 0.0429(14) Uani 1 1 d . . .
H1NB H -0.2945 0.4493 1.2796 0.064 Uiso 1 1 calc R A .
H1NC H -0.3618 0.3968 1.2595 0.064 Uiso 1 1 calc R . .
H1ND H -0.4445 0.4442 1.2067 0.064 Uiso 1 1 calc R . .
C1NA C -0.3830(7) 0.3970(3) 0.9699(8) 0.0529(17) Uani 1 1 d . . .
H1NE H -0.4633 0.4154 0.9360 0.079 Uiso 1 1 calc R A .
H1NF H -0.4097 0.3661 1.0102 0.079 Uiso 1 1 calc R . .
H1NG H -0.3292 0.3907 0.8906 0.079 Uiso 1 1 calc R . .
O2N O 0.3987(4) 0.47863(17) 0.7709(5) 0.0521(12) Uani 1 1 d . . .
N2N N 0.4473(5) 0.4282(2) 0.5942(7) 0.0409(13) Uani 1 1 d . . .
C2N C 0.3664(7) 0.4475(2) 0.6808(7) 0.0469(14) Uiso 1 1 d . . .
H2NA H 0.2761 0.4365 0.6732 0.056 Uiso 1 1 calc R . .
C2NA C 0.3980(8) 0.3947(3) 0.4825(9) 0.063(2) Uani 1 1 d . . .
H2NE H 0.3078 0.3838 0.4994 0.094 Uiso 1 1 calc R . .
H2NF H 0.4582 0.3667 0.4823 0.094 Uiso 1 1 calc R . .
H2NG H 0.3948 0.4112 0.3905 0.094 Uiso 1 1 calc R . .
C2NB C 0.5861(7) 0.4431(3) 0.5944(9) 0.066(2) Uani 1 1 d . . .
H2NB H 0.5979 0.4613 0.5076 0.099 Uiso 1 1 calc R . .
H2NC H 0.6438 0.4143 0.5987 0.099 Uiso 1 1 calc R . .
H2ND H 0.6105 0.4637 0.6772 0.099 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Re1 0.02605(8) 0.01696(7) 0.01863(7) 0.00078(10) 0.00555(5) 0.00440(10)
Cl1 0.0241(8) 0.0303(8) 0.0465(10) -0.0010(6) 0.0034(6) -0.0009(6)
C1C 0.035(3) 0.0169(19) 0.022(2) 0.0027(16) 0.0061(19) 0.0100(18)
O1C 0.042(2) 0.0336(19) 0.0272(19) -0.0059(15) 0.0077(16) 0.0084(16)
C2C 0.032(2) 0.021(2) 0.031(3) -0.0026(19) 0.006(2) 0.0018(19)
O2C 0.046(2) 0.048(2) 0.035(2) 0.0149(18) 0.0038(18) 0.0131(19)
C3C 0.026(3) 0.020(3) 0.041(4) 0.008(2) 0.011(3) 0.008(2)
O3C 0.048(3) 0.035(3) 0.077(4) -0.001(3) 0.032(3) -0.009(2)
O1 0.0318(19) 0.0189(16) 0.0289(19) 0.0036(14) 0.0046(16) 0.0066(15)
O2 0.051(2) 0.0255(18) 0.034(2) -0.0080(15) 0.0006(18) 0.0139(17)
O3 0.041(2) 0.0206(16) 0.0288(18) 0.0022(14) -0.0014(15) 0.0065(14)
O4 0.0364(18) 0.0176(15) 0.0279(18) 0.0006(13) 0.0051(14) 0.0079(14)
N1 0.0268(19) 0.0189(17) 0.0217(19) 0.0010(14) 0.0049(15) 0.0035(15)
N2 0.0235(18) 0.0166(16) 0.0213(19) -0.0006(14) 0.0018(15) 0.0020(14)
C1 0.029(2) 0.022(2) 0.020(2) 0.0014(17) 0.0010(18) 0.0072(18)
C2 0.023(2) 0.0176(19) 0.030(3) -0.0009(17) 0.0021(18) 0.0065(16)
C3 0.030(2) 0.024(2) 0.020(2) -0.0036(17) 0.0030(18) 0.0062(18)
C4 0.033(2) 0.021(2) 0.019(2) 0.0011(17) 0.0025(18) 0.0047(18)
C5 0.026(2) 0.0153(19) 0.022(2) -0.0002(16) 0.0024(16) 0.0060(16)
C6 0.028(2) 0.0150(18) 0.020(2) -0.0017(15) 0.0036(17) 0.0013(16)
C7 0.041(3) 0.025(2) 0.019(2) 0.0008(17) 0.003(2) 0.010(2)
C8 0.038(3) 0.022(2) 0.022(2) 0.0047(17) 0.0005(19) 0.0072(19)
C9 0.023(2) 0.0136(18) 0.027(2) 0.0004(16) 0.0045(18) 0.0029(16)
C10 0.022(2) 0.020(2) 0.018(2) -0.0009(16) 0.0006(16) 0.0014(16)
C11 0.027(2) 0.018(2) 0.032(3) -0.0030(17) 0.000(2) 0.0031(17)
C12 0.024(2) 0.0177(19) 0.027(2) 0.0006(17) 0.0048(18) 0.0030(16)
Cu1 0.0282(3) 0.0155(2) 0.0260(3) 0.0009(2) 0.0063(2) 0.0035(2)
O1W 0.0281(17) 0.0258(17) 0.037(2) 0.0039(14) 0.0090(15) 0.0013(14)
O1N 0.0330(18) 0.0246(17) 0.0322(19) -0.0012(14) 0.0076(15) 0.0007(14)
N1N 0.031(2) 0.034(2) 0.040(3) 0.003(2) 0.0070(19) -0.0009(18)
C1NC 0.037(3) 0.017(2) 0.039(3) -0.0022(19) 0.009(2) -0.0004(19)
C1NB 0.035(3) 0.050(3) 0.047(4) 0.003(3) 0.022(3) -0.002(2)
C1NA 0.041(3) 0.064(4) 0.053(4) -0.002(3) 0.001(3) -0.019(3)
O2N 0.035(2) 0.065(3) 0.059(3) -0.017(2) 0.017(2) 0.001(2)
N2N 0.032(3) 0.040(3) 0.051(3) -0.005(2) 0.010(2) 0.003(2)
C2NA 0.070(5) 0.059(5) 0.060(5) -0.016(4) 0.010(4) -0.006(4)
C2NB 0.040(4) 0.084(6) 0.075(6) -0.027(5) 0.019(4) 0.001(4)

_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 C1C 1.911(4) . ?
Re1 C2C 1.917(5) . ?
Re1 C3C' 1.925(9) . ?
Re1 C3C 1.938(5) . ?
Re1 N1 2.164(4) . ?
Re1 N2 2.173(4) . ?
Re1 Cl1 2.4461(15) . ?
Re1 Cl1' 2.462(9) . ?
C1C O1C 1.151(5) . ?
C2C O2C 1.147(6) . ?
C3C O3C 1.149(6) . ?
C3C' O3C' 1.155(9) . ?
O1 C11 1.269(6) . ?
O1 Cu1 1.943(3) . ?
O2 C11 1.226(6) . ?
O3 C12 1.239(6) . ?
O4 C12 1.268(6) . ?
O4 Cu1 1.962(3) 3_545 ?
N1 C1 1.341(6) . ?
N1 C5 1.351(6) . ?
N2 C10 1.341(5) . ?
N2 C6 1.357(6) . ?
C1 C2 1.386(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.374(7) . ?
C2 C11 1.514(6) . ?
C3 C4 1.385(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.481(6) . ?
C6 C7 1.382(6) . ?
C7 C8 1.369(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.372(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(6) . ?
C9 C12 1.519(6) . ?
C10 H10 0.9500 . ?
Cu1 O1W 1.956(3) . ?
Cu1 O4 1.962(3) 3_455 ?
Cu1 O1N 1.974(3) . ?
O1N C1NC 1.246(6) . ?
N1N C1NC 1.319(7) . ?
N1N C1NA 1.459(8) . ?
N1N C1NB 1.461(7) . ?
C1NC H1NA 0.9500 . ?
C1NB H1NB 0.9800 . ?
C1NB H1NC 0.9800 . ?
C1NB H1ND 0.9800 . ?
C1NA H1NE 0.9800 . ?
C1NA H1NF 0.9800 . ?
C1NA H1NG 0.9800 . ?
O2N C2N 1.233(7) . ?
N2N C2N 1.317(8) . ?
N2N C2NB 1.449(8) . ?
N2N C2NA 1.456(9) . ?
C2N H2NA 0.9500 . ?
C2NA H2NE 0.9800 . ?
C2NA H2NF 0.9800 . ?
C2NA H2NG 0.9800 . ?
C2NB H2NB 0.9800 . ?
C2NB H2NC 0.9800 . ?
C2NB H2ND 0.9800 . ?

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
C1C Re1 C2C 87.8(2) . . ?
C1C Re1 C3C' 84.7(16) . . ?
C2C Re1 C3C' 82.7(15) . . ?
C1C Re1 C3C 91.8(3) . . ?
C2C Re1 C3C 89.6(2) . . ?
C3C' Re1 C3C 171.6(15) . . ?
C1C Re1 N1 173.03(17) . . ?
C2C Re1 N1 99.20(18) . . ?
C3C' Re1 N1 96.5(16) . . ?
C3C Re1 N1 87.9(2) . . ?
C1C Re1 N2 97.53(16) . . ?
C2C Re1 N2 171.29(18) . . ?
C3C' Re1 N2 90.9(15) . . ?
C3C Re1 N2 97.1(2) . . ?
N1 Re1 N2 75.60(14) . . ?
C1C Re1 Cl1 96.38(16) . . ?
C2C Re1 Cl1 90.89(16) . . ?
C3C' Re1 Cl1 14.1(16) . . ?
C3C Re1 Cl1 171.8(2) . . ?
N1 Re1 Cl1 83.92(11) . . ?
N2 Re1 Cl1 81.68(11) . . ?
C1C Re1 Cl1' 97.6(4) . . ?
C2C Re1 Cl1' 95.1(4) . . ?
C3C' Re1 Cl1' 176.8(16) . . ?
C3C Re1 Cl1' 7.9(4) . . ?
N1 Re1 Cl1' 81.5(4) . . ?
N2 Re1 Cl1' 91.0(4) . . ?
Cl1 Re1 Cl1' 165.0(4) . . ?
O1C C1C Re1 178.1(5) . . ?
O2C C2C Re1 177.8(5) . . ?
O3C C3C Re1 175.5(6) . . ?
O3C' C3C' Re1 168(4) . . ?
C11 O1 Cu1 113.5(3) . . ?
C12 O4 Cu1 110.6(3) . 3_545 ?
C1 N1 C5 118.6(4) . . ?
C1 N1 Re1 124.7(3) . . ?
C5 N1 Re1 116.6(3) . . ?
C10 N2 C6 117.5(4) . . ?
C10 N2 Re1 125.8(3) . . ?
C6 N2 Re1 116.3(3) . . ?
N1 C1 C2 122.5(4) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 C11 120.6(4) . . ?
C1 C2 C11 120.6(4) . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.5(4) . . ?
N1 C5 C6 115.9(4) . . ?
C4 C5 C6 122.5(4) . . ?
N2 C6 C7 121.3(4) . . ?
N2 C6 C5 115.5(4) . . ?
C7 C6 C5 123.1(4) . . ?
C8 C7 C6 120.1(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 119.2(4) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 118.3(4) . . ?
C8 C9 C12 121.0(4) . . ?
C10 C9 C12 120.7(4) . . ?
N2 C10 C9 123.4(4) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
O2 C11 O1 126.5(4) . . ?
O2 C11 C2 118.2(5) . . ?
O1 C11 C2 115.3(4) . . ?
O3 C12 O4 125.5(4) . . ?
O3 C12 C9 118.7(4) . . ?
O4 C12 C9 115.8(4) . . ?
O1 Cu1 O1W 91.67(15) . . ?
O1 Cu1 O4 172.09(16) . 3_455 ?
O1W Cu1 O4 84.61(14) . 3_455 ?
O1 Cu1 O1N 91.86(15) . . ?
O1W Cu1 O1N 176.03(15) . . ?
O4 Cu1 O1N 92.10(14) 3_455 . ?
C1NC O1N Cu1 121.2(3) . . ?
C1NC N1N C1NA 122.0(5) . . ?
C1NC N1N C1NB 120.2(5) . . ?
C1NA N1N C1NB 117.7(5) . . ?
O1N C1NC N1N 123.5(5) . . ?
O1N C1NC H1NA 118.2 . . ?
N1N C1NC H1NA 118.2 . . ?
N1N C1NB H1NB 109.5 . . ?
N1N C1NB H1NC 109.5 . . ?
H1NB C1NB H1NC 109.5 . . ?
N1N C1NB H1ND 109.5 . . ?
H1NB C1NB H1ND 109.5 . . ?
H1NC C1NB H1ND 109.5 . . ?
N1N C1NA H1NE 109.5 . . ?
N1N C1NA H1NF 109.5 . . ?
H1NE C1NA H1NF 109.5 . . ?
N1N C1NA H1NG 109.5 . . ?
H1NE C1NA H1NG 109.5 . . ?
H1NF C1NA H1NG 109.5 . . ?
C2N N2N C2NB 122.0(6) . . ?
C2N N2N C2NA 121.4(6) . . ?
C2NB N2N C2NA 116.2(6) . . ?
O2N C2N N2N 125.1(6) . . ?
O2N C2N H2NA 117.5 . . ?
N2N C2N H2NA 117.5 . . ?
N2N C2NA H2NE 109.5 . . ?
N2N C2NA H2NF 109.5 . . ?
H2NE C2NA H2NF 109.5 . . ?
N2N C2NA H2NG 109.5 . . ?
H2NE C2NA H2NG 109.5 . . ?
H2NF C2NA H2NG 109.5 . . ?
N2N C2NB H2NB 109.5 . . ?
N2N C2NB H2NC 109.5 . . ?
H2NB C2NB H2NC 109.5 . . ?
N2N C2NB H2ND 109.5 . . ?
H2NB C2NB H2ND 109.5 . . ?
H2NC C2NB H2ND 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.996

_refine_diff_density_max         1.75
_refine_diff_density_min         -0.98
_refine_diff_density_rms         0.11

#===END of CIF
_database_code_depnum_ccdc_archive 'CCDC 861593'