# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


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#                                CCDC 
# 
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# 
#  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. 
# 
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#  fide research purposes only. It may contain copyright material 
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#  except for the purpose of generating routine backup copies 
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data_v103
_database_code_depnum_ccdc_archive 'CCDC 889069'
#TrackingRef 'DATA1.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H18 Br4 Cl4 Co N6 O6 Re'
_chemical_formula_weight         1253.06

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'
Co Co 0.3494 0.9721 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   13.3068(2)
_cell_length_b                   18.0103(4)
_cell_length_c                   16.5280(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.8210(10)
_cell_angle_gamma                90.00
_cell_volume                     3890.66(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_exptl_crystal_description       polyhedra
_exptl_crystal_colour            orange-reddish
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2368
_exptl_absorpt_coefficient_mu    7.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.150
_exptl_absorpt_correction_T_max  0.230
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68167
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         27.99
_reflns_number_total             9364
_reflns_number_gt                6697
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0596P)^2^+2.9545P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9364
_refine_ls_number_parameters     413
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.1217
_refine_ls_wR_factor_gt          0.1103
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      1.129
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.669760(17) 0.739621(14) 0.706360(14) 0.04257(9) Uani 1 1 d . . .
Br1 Br 0.65784(5) 0.67575(4) 0.57404(4) 0.05980(19) Uani 1 1 d . . .
Br2 Br 0.83630(6) 0.79968(4) 0.70887(5) 0.0696(2) Uani 1 1 d . . .
Br3 Br 0.74639(6) 0.62921(4) 0.78405(5) 0.0684(2) Uani 1 1 d . . .
Br4 Br 0.57341(6) 0.84928(4) 0.64012(4) 0.0664(2) Uani 1 1 d . . .
O1 O 0.5291(3) 0.6999(2) 0.7247(2) 0.0467(10) Uani 1 1 d . . .
O2 O 0.6624(3) 0.7858(2) 0.8200(2) 0.0462(9) Uani 1 1 d . . .
C1 C 0.5032(4) 0.7238(3) 0.7901(3) 0.0368(12) Uani 1 1 d . . .
C2 C 0.5812(4) 0.7710(3) 0.8474(3) 0.0376(12) Uani 1 1 d . . .
O3 O 0.4199(3) 0.7113(2) 0.8116(2) 0.0453(9) Uani 1 1 d . . .
O4 O 0.5612(3) 0.7923(2) 0.9128(2) 0.0433(9) Uani 1 1 d . . .
Co1 Co 0.40527(6) 0.76989(4) 0.92166(5) 0.03673(17) Uani 1 1 d . . .
N1 N 0.3567(3) 0.8681(3) 0.8543(3) 0.0416(11) Uani 1 1 d . . .
C3 C 0.3355(5) 0.8791(4) 0.7730(4) 0.0521(15) Uani 1 1 d . . .
H3A H 0.3382 0.8389 0.7382 0.062 Uiso 1 1 calc R . .
C4 C 0.3093(5) 0.9485(4) 0.7385(4) 0.0562(16) Uani 1 1 d . . .
H4A H 0.2974 0.9545 0.6816 0.067 Uiso 1 1 calc R . .
C5 C 0.3013(4) 1.0075(4) 0.7882(4) 0.0512(15) Uani 1 1 d . . .
Cl1 Cl 0.26168(17) 1.09221(11) 0.74620(13) 0.0800(6) Uani 1 1 d . . .
C6 C 0.3250(4) 0.9991(3) 0.8737(4) 0.0444(13) Uani 1 1 d . . .
C7 C 0.3202(5) 1.0595(3) 0.9310(4) 0.0556(16) Uani 1 1 d . . .
H7A H 0.2983 1.1064 0.9117 0.067 Uiso 1 1 calc R . .
C8 C 0.3481(5) 1.0468(3) 1.0125(4) 0.0524(16) Uani 1 1 d . . .
H8A H 0.3467 1.0863 1.0485 0.063 Uiso 1 1 calc R . .
C9 C 0.3793(4) 0.9763(3) 1.0460(4) 0.0424(13) Uani 1 1 d . . .
C10 C 0.4103(4) 0.9607(3) 1.1298(4) 0.0455(14) Uani 1 1 d . . .
Cl2 Cl 0.40708(16) 1.02942(10) 1.20124(11) 0.0696(5) Uani 1 1 d . . .
C11 C 0.4423(5) 0.8912(3) 1.1558(4) 0.0470(14) Uani 1 1 d . . .
H11A H 0.4639 0.8810 1.2116 0.056 Uiso 1 1 calc R . .
C12 C 0.4419(4) 0.8359(3) 1.0970(4) 0.0449(13) Uani 1 1 d . . .
H12A H 0.4635 0.7885 1.1149 0.054 Uiso 1 1 calc R . .
N2 N 0.4123(3) 0.8471(2) 1.0168(3) 0.0384(10) Uani 1 1 d . . .
C13 C 0.3821(4) 0.9162(3) 0.9906(3) 0.0348(11) Uani 1 1 d . . .
C14 C 0.3537(4) 0.9281(3) 0.9036(3) 0.0380(12) Uani 1 1 d . . .
N3 N 0.4475(3) 0.6778(2) 0.9983(3) 0.0383(10) Uani 1 1 d . . .
C15 C 0.5379(5) 0.6594(4) 1.0397(4) 0.0534(16) Uani 1 1 d . . .
H15A H 0.5920 0.6918 1.0382 0.064 Uiso 1 1 calc R . .
C16 C 0.5583(5) 0.5950(4) 1.0855(4) 0.0624(18) Uani 1 1 d . . .
H16A H 0.6240 0.5849 1.1139 0.075 Uiso 1 1 calc R . .
C17 C 0.4790(5) 0.5461(4) 1.0882(4) 0.0559(17) Uani 1 1 d . . .
Cl3 Cl 0.50382(17) 0.46451(11) 1.14203(13) 0.0814(6) Uani 1 1 d . . .
C18 C 0.3791(4) 0.5624(3) 1.0442(4) 0.0442(13) Uani 1 1 d . . .
C19 C 0.2944(5) 0.5140(4) 1.0415(4) 0.0546(16) Uani 1 1 d . . .
H19A H 0.3028 0.4687 1.0689 0.066 Uiso 1 1 calc R . .
C20 C 0.2030(5) 0.5339(4) 0.9995(4) 0.0555(16) Uani 1 1 d . . .
H20A H 0.1483 0.5013 0.9973 0.067 Uiso 1 1 calc R . .
C21 C 0.1856(4) 0.6040(3) 0.9575(3) 0.0434(13) Uani 1 1 d . . .
C22 C 0.0909(4) 0.6301(4) 0.9129(4) 0.0551(17) Uani 1 1 d . . .
Cl4 Cl -0.01467(14) 0.57291(15) 0.90592(15) 0.0945(7) Uani 1 1 d . . .
C23 C 0.0832(5) 0.6969(4) 0.8766(4) 0.0538(16) Uani 1 1 d . . .
H23A H 0.0202 0.7143 0.8492 0.065 Uiso 1 1 calc R . .
C24 C 0.1711(5) 0.7399(3) 0.8805(4) 0.0477(14) Uani 1 1 d . . .
H24A H 0.1649 0.7861 0.8549 0.057 Uiso 1 1 calc R . .
N4 N 0.2624(3) 0.7185(2) 0.9185(3) 0.0369(10) Uani 1 1 d . . .
C25 C 0.2692(4) 0.6524(3) 0.9580(3) 0.0349(11) Uani 1 1 d . . .
C26 C 0.3684(4) 0.6296(3) 1.0013(3) 0.0362(12) Uani 1 1 d . . .
C101 C -0.0548 0.9692 0.8643 0.216 Uiso 1 1 d D . .
H10D H -0.0580 0.9704 0.9218 0.325 Uiso 1 1 calc R . .
H10E H -0.1121 0.9418 0.8349 0.325 Uiso 1 1 calc R . .
H10F H -0.0565 1.0189 0.8433 0.325 Uiso 1 1 calc R . .
C102 C 0.0396 0.9333 0.8534 0.138 Uiso 1 1 d D . .
N5 N 0.1065 0.9079 0.8337 0.147 Uiso 1 1 d D . .
N101 N 0.1936(6) 1.2777(5) 0.9506(5) 0.089(2) Uiso 1 1 d . . .
O100 O 0.2303(7) 1.2452(5) 0.8992(6) 0.130(3) Uiso 1 1 d . . .
O101 O 0.2057(6) 1.3446(5) 0.9568(5) 0.128(3) Uiso 1 1 d . . .
C104 C 0.1332(9) 1.2403(6) 1.0015(7) 0.113(4) Uiso 1 1 d . . .
H10C H 0.1340 1.1879 0.9913 0.170 Uiso 1 1 calc R . .
H10B H 0.0640 1.2582 0.9887 0.170 Uiso 1 1 calc R . .
H10A H 0.1611 1.2499 1.0584 0.170 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 0.04530(14) 0.04705(15) 0.03864(14) -0.00056(10) 0.01630(10) 0.00007(10)
Br1 0.0710(4) 0.0666(4) 0.0464(4) -0.0095(3) 0.0228(3) 0.0037(3)
Br2 0.0629(4) 0.0730(5) 0.0820(5) -0.0118(4) 0.0372(4) -0.0178(3)
Br3 0.0722(5) 0.0680(5) 0.0667(5) 0.0189(4) 0.0178(4) 0.0165(4)
Br4 0.0910(5) 0.0558(4) 0.0528(4) 0.0030(3) 0.0146(4) 0.0174(4)
O1 0.046(2) 0.053(3) 0.043(2) -0.0143(19) 0.0158(18) -0.0068(18)
O2 0.046(2) 0.056(3) 0.039(2) -0.0047(19) 0.0152(17) -0.0118(18)
C1 0.040(3) 0.034(3) 0.037(3) -0.001(2) 0.010(2) -0.001(2)
C2 0.044(3) 0.033(3) 0.038(3) 0.004(2) 0.014(2) -0.001(2)
O3 0.046(2) 0.044(2) 0.050(2) -0.0120(19) 0.0183(18) -0.0092(17)
O4 0.052(2) 0.045(2) 0.036(2) -0.0079(18) 0.0154(18) -0.0129(18)
Co1 0.0442(4) 0.0288(4) 0.0400(4) -0.0017(3) 0.0150(3) -0.0034(3)
N1 0.052(3) 0.034(3) 0.040(3) 0.001(2) 0.011(2) -0.002(2)
C3 0.064(4) 0.055(4) 0.037(3) -0.001(3) 0.010(3) -0.001(3)
C4 0.060(4) 0.064(5) 0.042(4) 0.010(3) 0.003(3) -0.001(3)
C5 0.047(3) 0.051(4) 0.055(4) 0.016(3) 0.006(3) 0.000(3)
Cl1 0.1024(15) 0.0604(12) 0.0737(13) 0.0308(10) 0.0077(11) 0.0136(10)
C6 0.049(3) 0.038(3) 0.045(4) 0.009(3) 0.008(3) 0.001(2)
C7 0.060(4) 0.036(3) 0.070(5) 0.009(3) 0.010(3) 0.000(3)
C8 0.066(4) 0.027(3) 0.065(5) -0.009(3) 0.014(3) -0.001(3)
C9 0.047(3) 0.031(3) 0.052(4) -0.005(3) 0.016(3) -0.009(2)
C10 0.055(3) 0.044(3) 0.039(3) -0.011(3) 0.015(3) -0.010(3)
Cl2 0.1040(14) 0.0512(10) 0.0554(10) -0.0200(8) 0.0194(10) -0.0053(9)
C11 0.062(4) 0.047(4) 0.034(3) -0.002(3) 0.014(3) -0.002(3)
C12 0.055(3) 0.041(3) 0.041(3) 0.006(3) 0.016(3) -0.001(3)
N2 0.050(3) 0.031(2) 0.037(3) 0.0032(19) 0.016(2) -0.0024(19)
C13 0.039(3) 0.029(3) 0.039(3) -0.001(2) 0.013(2) -0.002(2)
C14 0.041(3) 0.034(3) 0.043(3) 0.000(2) 0.016(2) -0.003(2)
N3 0.036(2) 0.032(2) 0.047(3) 0.001(2) 0.007(2) 0.0029(18)
C15 0.046(3) 0.051(4) 0.064(4) 0.003(3) 0.010(3) -0.004(3)
C16 0.050(4) 0.061(5) 0.072(5) 0.011(4) 0.002(3) 0.015(3)
C17 0.078(5) 0.041(4) 0.048(4) 0.007(3) 0.011(3) 0.019(3)
Cl3 0.1051(15) 0.0585(11) 0.0786(14) 0.0276(10) 0.0119(11) 0.0239(10)
C18 0.055(3) 0.037(3) 0.044(3) 0.003(3) 0.018(3) 0.007(3)
C19 0.067(4) 0.043(4) 0.058(4) 0.015(3) 0.022(3) -0.004(3)
C20 0.067(4) 0.046(4) 0.057(4) 0.008(3) 0.022(3) -0.019(3)
C21 0.039(3) 0.052(4) 0.041(3) -0.002(3) 0.012(2) -0.011(2)
C22 0.038(3) 0.072(5) 0.057(4) -0.006(3) 0.013(3) -0.017(3)
Cl4 0.0540(11) 0.128(2) 0.0981(16) 0.0136(14) 0.0051(10) -0.0399(11)
C23 0.039(3) 0.072(5) 0.048(4) 0.001(3) 0.003(3) 0.006(3)
C24 0.050(3) 0.047(4) 0.046(4) 0.001(3) 0.008(3) 0.008(3)
N4 0.045(3) 0.031(2) 0.037(3) -0.0024(19) 0.014(2) 0.0035(19)
C25 0.041(3) 0.035(3) 0.031(3) -0.003(2) 0.014(2) -0.001(2)
C26 0.042(3) 0.029(3) 0.040(3) -0.003(2) 0.013(2) 0.002(2)

_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 O2 2.074(4) . ?
Re1 O1 2.080(4) . ?
Re1 Br1 2.4498(7) . ?
Re1 Br2 2.4594(7) . ?
Re1 Br3 2.4802(7) . ?
Re1 Br4 2.4932(7) . ?
O1 C1 1.269(6) . ?
O2 C2 1.276(6) . ?
C1 O3 1.247(6) . ?
C1 C2 1.526(8) . ?
C2 O4 1.222(6) . ?
O3 Co1 2.143(4) . ?
O4 Co1 2.146(4) . ?
Co1 N2 2.088(4) . ?
Co1 N3 2.098(4) . ?
Co1 N4 2.107(4) . ?
Co1 N1 2.125(5) . ?
N1 C3 1.335(7) . ?
N1 C14 1.357(7) . ?
C3 C4 1.391(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.359(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.398(8) . ?
C5 Cl1 1.717(6) . ?
C6 C14 1.398(8) . ?
C6 C7 1.451(9) . ?
C7 C8 1.349(9) . ?
C7 H7A 0.9300 . ?
C8 C9 1.417(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.397(8) . ?
C9 C13 1.423(7) . ?
C10 C11 1.365(9) . ?
C10 Cl2 1.717(6) . ?
C11 C12 1.392(8) . ?
C11 H11A 0.9300 . ?
C12 N2 1.325(7) . ?
C12 H12A 0.9300 . ?
N2 C13 1.354(7) . ?
C13 C14 1.433(8) . ?
N3 C15 1.310(7) . ?
N3 C26 1.374(6) . ?
C15 C16 1.384(9) . ?
C15 H15A 0.9300 . ?
C16 C17 1.382(10) . ?
C16 H16A 0.9300 . ?
C17 C18 1.422(9) . ?
C17 Cl3 1.717(6) . ?
C18 C26 1.396(8) . ?
C18 C19 1.418(8) . ?
C19 C20 1.332(9) . ?
C19 H19A 0.9300 . ?
C20 C21 1.440(9) . ?
C20 H20A 0.9300 . ?
C21 C25 1.411(7) . ?
C21 C22 1.415(9) . ?
C22 C23 1.339(9) . ?
C22 Cl4 1.729(6) . ?
C23 C24 1.394(9) . ?
C23 H23A 0.9300 . ?
C24 N4 1.316(7) . ?
C24 H24A 0.9300 . ?
N4 C25 1.353(7) . ?
C25 C26 1.438(7) . ?
C101 C102 1.4522 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
C102 N5 1.1036 . ?
N101 O100 1.208(10) . ?
N101 O101 1.217(10) . ?
N101 C104 1.436(13) . ?
C104 H10C 0.9600 . ?
C104 H10B 0.9600 . ?
C104 H10A 0.9600 . ?

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
O2 Re1 O1 78.98(15) . . ?
O2 Re1 Br1 172.31(10) . . ?
O1 Re1 Br1 93.41(10) . . ?
O2 Re1 Br2 90.23(10) . . ?
O1 Re1 Br2 169.17(10) . . ?
Br1 Re1 Br2 97.40(3) . . ?
O2 Re1 Br3 86.40(12) . . ?
O1 Re1 Br3 86.69(12) . . ?
Br1 Re1 Br3 92.13(3) . . ?
Br2 Re1 Br3 93.57(3) . . ?
O2 Re1 Br4 88.42(12) . . ?
O1 Re1 Br4 86.22(12) . . ?
Br1 Re1 Br4 92.19(3) . . ?
Br2 Re1 Br4 92.66(3) . . ?
Br3 Re1 Br4 171.90(3) . . ?
C1 O1 Re1 113.8(3) . . ?
C2 O2 Re1 115.1(3) . . ?
O3 C1 O1 125.4(5) . . ?
O3 C1 C2 117.4(5) . . ?
O1 C1 C2 117.1(5) . . ?
O4 C2 O2 126.0(5) . . ?
O4 C2 C1 119.2(5) . . ?
O2 C2 C1 114.8(5) . . ?
C1 O3 Co1 112.4(3) . . ?
C2 O4 Co1 112.0(4) . . ?
N2 Co1 N3 95.88(18) . . ?
N2 Co1 N4 102.96(17) . . ?
N3 Co1 N4 78.84(17) . . ?
N2 Co1 N1 78.85(17) . . ?
N3 Co1 N1 174.12(17) . . ?
N4 Co1 N1 99.70(17) . . ?
N2 Co1 O3 165.64(16) . . ?
N3 Co1 O3 93.81(17) . . ?
N4 Co1 O3 89.30(15) . . ?
N1 Co1 O3 91.85(17) . . ?
N2 Co1 O4 91.09(16) . . ?
N3 Co1 O4 92.10(16) . . ?
N4 Co1 O4 163.91(16) . . ?
N1 Co1 O4 90.60(17) . . ?
O3 Co1 O4 77.96(14) . . ?
C3 N1 C14 117.5(5) . . ?
C3 N1 Co1 129.5(4) . . ?
C14 N1 Co1 112.9(4) . . ?
N1 C3 C4 122.4(6) . . ?
N1 C3 H3A 118.8 . . ?
C4 C3 H3A 118.8 . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 119.9(6) . . ?
C4 C5 Cl1 120.2(5) . . ?
C6 C5 Cl1 119.9(5) . . ?
C5 C6 C14 116.8(6) . . ?
C5 C6 C7 123.3(6) . . ?
C14 C6 C7 119.9(5) . . ?
C8 C7 C6 119.2(6) . . ?
C8 C7 H7A 120.4 . . ?
C6 C7 H7A 120.4 . . ?
C7 C8 C9 123.2(6) . . ?
C7 C8 H8A 118.4 . . ?
C9 C8 H8A 118.4 . . ?
C10 C9 C8 125.3(5) . . ?
C10 C9 C13 116.6(5) . . ?
C8 C9 C13 118.1(5) . . ?
C11 C10 C9 120.8(5) . . ?
C11 C10 Cl2 119.4(5) . . ?
C9 C10 Cl2 119.7(5) . . ?
C10 C11 C12 118.4(6) . . ?
C10 C11 H11A 120.8 . . ?
C12 C11 H11A 120.8 . . ?
N2 C12 C11 123.5(6) . . ?
N2 C12 H12A 118.3 . . ?
C11 C12 H12A 118.3 . . ?
C12 N2 C13 118.3(5) . . ?
C12 N2 Co1 127.9(4) . . ?
C13 N2 Co1 113.7(3) . . ?
N2 C13 C9 122.4(5) . . ?
N2 C13 C14 117.7(5) . . ?
C9 C13 C14 119.9(5) . . ?
N1 C14 C6 123.6(5) . . ?
N1 C14 C13 116.8(5) . . ?
C6 C14 C13 119.6(5) . . ?
C15 N3 C26 117.1(5) . . ?
C15 N3 Co1 129.1(4) . . ?
C26 N3 Co1 113.7(3) . . ?
N3 C15 C16 124.4(6) . . ?
N3 C15 H15A 117.8 . . ?
C16 C15 H15A 117.8 . . ?
C17 C16 C15 118.7(6) . . ?
C17 C16 H16A 120.6 . . ?
C15 C16 H16A 120.6 . . ?
C16 C17 C18 119.8(6) . . ?
C16 C17 Cl3 119.3(5) . . ?
C18 C17 Cl3 120.9(5) . . ?
C26 C18 C19 120.8(5) . . ?
C26 C18 C17 115.9(5) . . ?
C19 C18 C17 123.4(6) . . ?
C20 C19 C18 119.6(6) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C19 C20 C21 122.4(6) . . ?
C19 C20 H20A 118.8 . . ?
C21 C20 H20A 118.8 . . ?
C25 C21 C22 115.0(5) . . ?
C25 C21 C20 118.9(5) . . ?
C22 C21 C20 126.1(5) . . ?
C23 C22 C21 121.2(5) . . ?
C23 C22 Cl4 120.8(5) . . ?
C21 C22 Cl4 118.0(5) . . ?
C22 C23 C24 119.0(6) . . ?
C22 C23 H23A 120.5 . . ?
C24 C23 H23A 120.5 . . ?
N4 C24 C23 123.4(6) . . ?
N4 C24 H24A 118.3 . . ?
C23 C24 H24A 118.3 . . ?
C24 N4 C25 117.4(5) . . ?
C24 N4 Co1 129.2(4) . . ?
C25 N4 Co1 113.3(3) . . ?
N4 C25 C21 124.0(5) . . ?
N4 C25 C26 117.6(5) . . ?
C21 C25 C26 118.4(5) . . ?
N3 C26 C18 124.1(5) . . ?
N3 C26 C25 116.1(5) . . ?
C18 C26 C25 119.8(5) . . ?
C102 C101 H10D 109.5 . . ?
C102 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
C102 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
N5 C102 C101 170.0 . . ?
O100 N101 O101 118.4(9) . . ?
O100 N101 C104 121.9(10) . . ?
O101 N101 C104 119.7(9) . . ?
N101 C104 H10C 109.5 . . ?
N101 C104 H10B 109.5 . . ?
H10C C104 H10B 109.5 . . ?
N101 C104 H10A 109.5 . . ?
H10C C104 H10A 109.5 . . ?
H10B C104 H10A 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.99
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.485
_refine_diff_density_min         -2.106
_refine_diff_density_rms         0.129


data_v130
_database_code_depnum_ccdc_archive 'CCDC 889070'
#TrackingRef 'DATA3.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H91 Br12 Co2 N15 O21 Re3'
_chemical_formula_weight         3402.20

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'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pnnm

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

_cell_length_a                   21.5363(6)
_cell_length_b                   25.9588(7)
_cell_length_c                   19.9914(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11176.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    4373
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      24.5

_exptl_crystal_description       polyhedra
_exptl_crystal_colour            orange-reddish
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6428
_exptl_absorpt_coefficient_mu    7.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.092
_exptl_absorpt_correction_T_max  0.169
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            143084
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         26.01
_reflns_number_total             11344
_reflns_number_gt                8389
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SAINT'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    WINGX
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
The max. difference electron density is now 11.39 and very large, but it is due to residual electron density
near the heavy rhenium atoms (1.22 Angstrom from Re(3)) and 1.16 Angstrom from O9, the oxygen atom of the linked oxalate ligand.
In solvent CH3NO2: N-O bond length has been refined with restrains. In the CH3CN molecule bond length has been refined with restrains.
In the oxalate ions all atoms has been refined anisotropically but with restrains on the oxalate C-O and C-C bond lengths
to reflect chemical reality better except for O9 because of it is very near to max peak of electron density.
In particular, if O9 is treated as anisotropic the peak will be removed and the max difference electron density became 2.96 but
the oxalate model is not still good.
;

_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^)+(0.1307P)^2^+41.1407P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11344
_refine_ls_number_parameters     687
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.2108
_refine_ls_wR_factor_gt          0.1847
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.127
_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 0.65469(2) 0.342271(19) 0.0000 0.03620(16) Uani 1 2 d S . .
Re2 Re 0.39346(2) 0.13783(2) 0.0000 0.03992(17) Uani 1 2 d S . .
Re3 Re 0.03396(3) 0.28232(2) 0.0000 0.04225(17) Uani 1 2 d S . .
Br3 Br 0.65515(5) 0.34625(4) 0.12489(5) 0.0526(3) Uani 1 1 d . . .
Br6 Br 0.39354(5) 0.13385(5) 0.12503(5) 0.0564(3) Uani 1 1 d . . .
Br9 Br 0.03273(7) 0.27553(5) 0.12469(6) 0.0683(4) Uani 1 1 d . . .
Br8 Br 0.13310(7) 0.33145(6) 0.0000 0.0565(4) Uani 1 2 d S . .
Br7 Br -0.03287(8) 0.36034(6) 0.0000 0.0581(4) Uani 1 2 d S . .
Br1 Br 0.54978(7) 0.30368(6) 0.0000 0.0545(4) Uani 1 2 d S . .
Br2 Br 0.70699(7) 0.25736(6) 0.0000 0.0500(4) Uani 1 2 d S . .
Br4 Br 0.36083(11) 0.22929(7) 0.0000 0.0720(5) Uani 1 2 d S . .
Br5 Br 0.50595(8) 0.15742(9) 0.0000 0.0707(5) Uani 1 2 d S . .
Co1 Co 0.77518(5) 0.19572(4) 0.25150(5) 0.0309(3) Uani 1 1 d . . .
O2 O 0.7362(4) 0.3825(4) 0.0000 0.046(2) Uani 1 2 d S . .
O1 O 0.6236(5) 0.4167(3) 0.0000 0.047(2) Uani 1 2 d S . .
N1 N 0.7985(3) 0.2511(3) 0.1910(3) 0.0343(16) Uani 1 1 d . . .
N3 N 0.8058(4) 0.1432(3) 0.1912(4) 0.0383(17) Uani 1 1 d . . .
N5 N 0.6909(3) 0.1895(3) 0.2195(4) 0.0350(16) Uani 1 1 d . . .
N2 N 0.7473(3) 0.2512(3) 0.3087(3) 0.0322(15) Uani 1 1 d . . .
N4 N 0.8602(3) 0.1987(3) 0.2827(3) 0.0342(16) Uani 1 1 d . . .
N6 N 0.7514(3) 0.1430(3) 0.3149(4) 0.0350(16) Uani 1 1 d . . .
C46 C 0.6567(4) 0.1554(3) 0.2587(4) 0.0336(19) Uani 1 1 d . . .
O4 O 0.7777(6) 0.4599(5) 0.0000 0.078(4) Uani 1 2 d S . .
O3 O 0.6554(6) 0.4979(4) 0.0000 0.071(3) Uani 1 2 d S . .
C17 C 0.7582(4) 0.2991(3) 0.2820(4) 0.0330(18) Uani 1 1 d . . .
C31 C 0.8987(4) 0.1688(4) 0.2442(4) 0.038(2) Uani 1 1 d . . .
C35 C 0.6631(4) 0.2128(4) 0.1694(5) 0.041(2) Uani 1 1 d . . .
H35 H 0.6855 0.2356 0.1428 0.049 Uiso 1 1 calc R . .
C30 C 0.8841(4) 0.2271(4) 0.3314(5) 0.043(2) Uani 1 1 d . . .
H30 H 0.8585 0.2481 0.3569 0.052 Uiso 1 1 calc R . .
C38 C 0.5939(4) 0.1460(4) 0.2487(5) 0.043(2) Uani 1 1 d . . .
C27 C 0.9631(4) 0.1676(4) 0.2529(5) 0.045(2) Uani 1 1 d . . .
C18 C 0.7875(4) 0.2988(3) 0.2186(4) 0.0355(19) Uani 1 1 d . . .
C16 C 0.7186(4) 0.2498(4) 0.3672(4) 0.044(2) Uani 1 1 d . . .
H16 H 0.7099 0.2178 0.3860 0.052 Uiso 1 1 calc R . .
C41 C 0.6617(4) 0.0930(3) 0.3497(4) 0.038(2) Uani 1 1 d . . .
C45 C 0.6905(4) 0.1299(3) 0.3095(4) 0.0347(19) Uani 1 1 d . . .
C10 C 0.8047(4) 0.3449(4) 0.1888(5) 0.041(2) Uani 1 1 d . . .
C9 C 0.8368(5) 0.3392(4) 0.1263(5) 0.052(3) Uani 1 1 d . . .
H9 H 0.8508 0.3684 0.1040 0.063 Uiso 1 1 calc R . .
C1 C 0.6662(8) 0.4525(6) 0.0000 0.054(4) Uani 1 2 d S . .
C32 C 0.8695(5) 0.1377(3) 0.1957(5) 0.040(2) Uani 1 1 d . . .
C7 C 0.8266(5) 0.2483(4) 0.1319(4) 0.043(2) Uani 1 1 d . . .
H7 H 0.8327 0.2164 0.1119 0.052 Uiso 1 1 calc R . .
C36 C 0.6012(5) 0.2041(4) 0.1556(5) 0.050(3) Uani 1 1 d . . .
H36 H 0.5827 0.2204 0.1193 0.060 Uiso 1 1 calc R . .
C2 C 0.7315(7) 0.4324(6) 0.0000 0.046(3) Uani 1 2 d S . .
C44 C 0.7850(5) 0.1197(4) 0.3604(5) 0.046(2) Uani 1 1 d . . .
H44 H 0.8266 0.1288 0.3651 0.056 Uiso 1 1 calc R . .
C24 C 0.9041(5) 0.1041(4) 0.1558(5) 0.048(2) Uani 1 1 d . . .
C26 C 0.9991(5) 0.1360(4) 0.2087(6) 0.053(3) Uani 1 1 d . . .
C37 C 0.5667(5) 0.1718(4) 0.1948(5) 0.052(2) Uani 1 1 d . . .
H37 H 0.5248 0.1669 0.1855 0.062 Uiso 1 1 calc R . .
C21 C 0.7743(6) 0.1142(4) 0.1498(5) 0.056(3) Uani 1 1 d . . .
H21 H 0.7315 0.1178 0.1461 0.068 Uiso 1 1 calc R . .
C8 C 0.8469(5) 0.2929(5) 0.0997(5) 0.054(3) Uani 1 1 d . . .
H8 H 0.8678 0.2903 0.0591 0.065 Uiso 1 1 calc R . .
C22 C 0.8069(6) 0.0762(4) 0.1099(6) 0.062(3) Uani 1 1 d . . .
H22 H 0.7847 0.0540 0.0824 0.075 Uiso 1 1 calc R . .
C23 C 0.8701(7) 0.0729(5) 0.1126(6) 0.065(3) Uani 1 1 d . . .
H23 H 0.8907 0.0496 0.0852 0.078 Uiso 1 1 calc R . .
C13 C 0.7432(4) 0.3449(4) 0.3118(4) 0.038(2) Uani 1 1 d . . .
C15 C 0.7012(5) 0.2929(4) 0.4013(5) 0.048(2) Uani 1 1 d . . .
H15 H 0.6812 0.2897 0.4423 0.057 Uiso 1 1 calc R . .
C42 C 0.6992(5) 0.0692(4) 0.3970(5) 0.048(2) Uani 1 1 d . . .
H42 H 0.6822 0.0447 0.4255 0.058 Uiso 1 1 calc R . .
C12 C 0.7585(5) 0.3928(4) 0.2808(5) 0.048(2) Uani 1 1 d . . .
C39 C 0.5632(5) 0.1101(4) 0.2929(5) 0.049(2) Uani 1 1 d . . .
C40 C 0.5961(5) 0.0836(4) 0.3413(5) 0.050(3) Uani 1 1 d . . .
C14 C 0.7128(5) 0.3404(4) 0.3758(5) 0.047(2) Uani 1 1 d . . .
H14 H 0.7012 0.3697 0.3994 0.057 Uiso 1 1 calc R . .
C43 C 0.7603(5) 0.0812(4) 0.4024(5) 0.053(3) Uani 1 1 d . . .
H43 H 0.7854 0.0644 0.4333 0.063 Uiso 1 1 calc R . .
C11 C 0.7903(5) 0.3921(4) 0.2207(5) 0.050(2) Uani 1 1 d . . .
C29 C 0.9490(5) 0.2254(5) 0.3447(6) 0.055(3) Uani 1 1 d . . .
H29 H 0.9655 0.2442 0.3801 0.066 Uiso 1 1 calc R . .
C28 C 0.9862(5) 0.1967(5) 0.3059(6) 0.059(3) Uani 1 1 d . . .
H28 H 1.0286 0.1963 0.3146 0.071 Uiso 1 1 calc R . .
C25 C 0.9699(6) 0.1044(5) 0.1630(6) 0.062(3) Uani 1 1 d . . .
C47 C 0.4932(5) 0.1035(5) 0.2848(7) 0.071(4) Uani 1 1 d . . .
H47A H 0.4838 0.0677 0.2783 0.107 Uiso 1 1 calc R . .
H47B H 0.4793 0.1229 0.2468 0.107 Uiso 1 1 calc R . .
H47C H 0.4726 0.1157 0.3243 0.107 Uiso 1 1 calc R . .
C20 C 0.7407(7) 0.4424(4) 0.3162(7) 0.073(4) Uani 1 1 d . . .
H20A H 0.6975 0.4494 0.3086 0.110 Uiso 1 1 calc R . .
H20B H 0.7653 0.4702 0.2991 0.110 Uiso 1 1 calc R . .
H20C H 0.7480 0.4388 0.3633 0.110 Uiso 1 1 calc R . .
C19 C 0.8098(7) 0.4425(4) 0.1847(6) 0.073(4) Uani 1 1 d . . .
H19A H 0.7872 0.4710 0.2032 0.110 Uiso 1 1 calc R . .
H19B H 0.8009 0.4397 0.1378 0.110 Uiso 1 1 calc R . .
H19C H 0.8535 0.4481 0.1909 0.110 Uiso 1 1 calc R . .
C34 C 1.0692(6) 0.1409(6) 0.2133(7) 0.080(4) Uani 1 1 d . . .
H34A H 1.0822 0.1352 0.2586 0.119 Uiso 1 1 calc R . .
H34B H 1.0815 0.1748 0.1994 0.119 Uiso 1 1 calc R . .
H34C H 1.0884 0.1158 0.1847 0.119 Uiso 1 1 calc R . .
C48 C 0.5660(6) 0.0472(5) 0.3882(7) 0.069(3) Uani 1 1 d . . .
H48A H 0.5255 0.0598 0.3999 0.104 Uiso 1 1 calc R . .
H48B H 0.5908 0.0440 0.4279 0.104 Uiso 1 1 calc R . .
H48C H 0.5621 0.0140 0.3673 0.104 Uiso 1 1 calc R . .
C33 C 1.0058(7) 0.0670(6) 0.1172(8) 0.089(5) Uani 1 1 d . . .
H33A H 1.0144 0.0835 0.0752 0.133 Uiso 1 1 calc R . .
H33B H 0.9812 0.0367 0.1096 0.133 Uiso 1 1 calc R . .
H33C H 1.0442 0.0574 0.1383 0.133 Uiso 1 1 calc R . .
O5 O 0.3030(5) 0.1142(5) 0.0000 0.061(3) Uani 1 2 d S . .
O6 O 0.4033(5) 0.0613(4) 0.0000 0.059(3) Uani 1 2 d S . .
O7 O 0.2402(8) 0.0509(10) 0.0000 0.155(10) Uani 1 2 d S . .
O8 O 0.3524(11) -0.0127(6) 0.0000 0.132(7) Uani 1 2 d S . .
O9 O -0.0366(5) 0.2314(4) 0.0000 0.050(2) Uiso 1 2 d SD . .
O10 O 0.0817(5) 0.2146(4) 0.0000 0.053(2) Uani 1 2 d SD . .
O11 O -0.0697(9) 0.1597(11) 0.0000 0.186(13) Uani 1 2 d SD . .
O12 O 0.0744(7) 0.1338(7) 0.0000 0.104(5) Uani 1 2 d SD . .
C3 C 0.2909(10) 0.0698(11) 0.0000 0.092(8) Uani 1 2 d S . .
C4 C 0.3508(11) 0.0341(8) 0.0000 0.078(6) Uani 1 2 d S . .
C5 C -0.0211(7) 0.1850(6) 0.0000 0.062(4) Uani 1 2 d SD . .
C6 C 0.0501(9) 0.1744(6) 0.0000 0.071(5) Uani 1 2 d SD . .
N1S N 0.6018(8) 0.0332(7) 0.1603(8) 0.112(5) Uiso 1 1 d . . .
O1S O 0.6528(8) 0.0462(6) 0.1701(8) 0.146(5) Uiso 1 1 d . . .
O2S O 0.5799(8) -0.0007(7) 0.2005(9) 0.160(6) Uiso 1 1 d . . .
C1S C 0.5593(10) 0.0543(8) 0.1109(11) 0.130(7) Uiso 1 1 d . . .
H1SA H 0.5810 0.0788 0.0834 0.195 Uiso 1 1 calc R . .
H1SB H 0.5255 0.0712 0.1332 0.195 Uiso 1 1 calc R . .
H1SC H 0.5435 0.0270 0.0835 0.195 Uiso 1 1 calc R . .
N2S N 0.6158(17) 0.6323(14) 1.0000 0.177(13) Uiso 1 2 d SD . .
C2S C 0.575(2) 0.6013(19) 1.0000 0.210(19) Uiso 1 2 d SD . .
C3S C 0.523(2) 0.566(2) 1.0000 0.26(3) Uiso 1 2 d SD . .
H3SA H 0.5385 0.5328 1.0000 0.396 Uiso 1 2 d S . .
H3SB H 0.5001 0.5742 1.0392 0.396 Uiso 1 1 d . . .
O1W O 0.1156(7) 0.0244(6) 0.0000 0.097(5) Uani 1 2 d S . .
H1WA H 0.1554 0.0286 0.0000 0.116 Uiso 1 2 d S . .
H1WB H 0.1001 0.0551 0.0000 0.116 Uiso 1 2 d S . .
O4W O 0.6153(11) 0.5198(8) 0.2051(9) 0.231(11) Uani 1 1 d . . .
H4WC H 0.6085 0.5480 0.1747 0.278 Uiso 1 1 d . . .
H4WD H 0.6085 0.5304 0.2500 0.278 Uiso 1 1 d . . .
O3W O -0.1824(13) 0.1735(9) 0.0000 0.181(10) Uani 1 2 d S . .
H3WA H -0.1527 0.1521 0.0000 0.217 Uiso 1 2 d S . .
H3WB H -0.2178 0.1503 0.0000 0.217 Uiso 1 2 d S . .
O2W O 0.3058(12) -0.1190(9) 0.0000 0.196(12) Uani 1 2 d S . .
H2WA H 0.3087 -0.0873 0.0000 0.236 Uiso 1 2 d S . .
H2WB H 0.3256 -0.1320 0.0345 0.236 Uiso 0.50 1 d P . .

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 0.0329(3) 0.0323(3) 0.0434(3) 0.000 0.000 -0.0015(2)
Re2 0.0334(3) 0.0492(3) 0.0372(3) 0.000 0.000 0.0034(2)
Re3 0.0388(3) 0.0436(3) 0.0443(3) 0.000 0.000 -0.0029(2)
Br3 0.0586(7) 0.0547(6) 0.0446(6) -0.0064(4) -0.0011(5) 0.0003(5)
Br6 0.0516(6) 0.0791(8) 0.0384(6) 0.0084(5) 0.0023(4) 0.0040(5)
Br9 0.0864(9) 0.0755(8) 0.0429(6) -0.0002(5) 0.0012(6) -0.0022(7)
Br8 0.0451(8) 0.0595(9) 0.0649(10) 0.000 0.000 -0.0114(7)
Br7 0.0493(9) 0.0495(8) 0.0756(11) 0.000 0.000 0.0035(7)
Br1 0.0398(8) 0.0569(9) 0.0667(10) 0.000 0.000 -0.0140(7)
Br2 0.0600(9) 0.0431(8) 0.0470(8) 0.000 0.000 0.0128(6)
Br4 0.1160(16) 0.0563(10) 0.0437(8) 0.000 0.000 0.0241(10)
Br5 0.0433(9) 0.1123(15) 0.0567(10) 0.000 0.000 -0.0183(9)
Co1 0.0278(6) 0.0376(6) 0.0272(6) 0.0012(5) 0.0003(4) -0.0051(5)
O2 0.028(5) 0.051(6) 0.060(6) 0.000 0.000 -0.003(4)
O1 0.046(5) 0.033(5) 0.062(6) 0.000 0.000 0.010(4)
N1 0.031(4) 0.049(4) 0.023(3) 0.004(3) 0.005(3) -0.008(3)
N3 0.039(4) 0.039(4) 0.037(4) -0.006(3) 0.004(3) -0.009(3)
N5 0.035(4) 0.038(4) 0.032(4) 0.002(3) -0.001(3) -0.001(3)
N2 0.027(3) 0.041(4) 0.028(3) 0.005(3) 0.000(3) -0.006(3)
N4 0.034(4) 0.038(4) 0.031(4) -0.002(3) -0.001(3) 0.000(3)
N6 0.032(4) 0.037(4) 0.036(4) 0.007(3) 0.000(3) 0.000(3)
C46 0.034(5) 0.036(5) 0.031(4) -0.001(3) 0.004(4) -0.008(4)
O4 0.060(7) 0.075(8) 0.101(10) 0.000 0.000 -0.046(7)
O3 0.090(9) 0.028(5) 0.095(9) 0.000 0.000 -0.003(5)
C17 0.027(4) 0.043(5) 0.029(4) -0.001(4) -0.004(3) -0.006(4)
C31 0.039(5) 0.044(5) 0.030(4) 0.003(4) 0.001(4) -0.002(4)
C35 0.035(5) 0.045(5) 0.042(5) 0.005(4) -0.003(4) -0.005(4)
C30 0.028(5) 0.059(6) 0.043(5) -0.002(5) -0.002(4) 0.000(4)
C38 0.037(5) 0.042(5) 0.051(6) -0.009(4) 0.000(4) -0.007(4)
C27 0.028(4) 0.061(6) 0.046(5) 0.007(5) 0.010(4) 0.000(4)
C18 0.029(4) 0.045(5) 0.032(4) 0.001(4) -0.009(3) -0.009(4)
C16 0.044(5) 0.052(6) 0.034(5) 0.008(4) 0.008(4) -0.007(4)
C41 0.044(5) 0.029(4) 0.041(5) 0.000(4) 0.016(4) -0.003(4)
C45 0.035(5) 0.040(5) 0.029(4) -0.002(4) -0.001(4) -0.007(4)
C10 0.040(5) 0.047(5) 0.035(5) 0.010(4) -0.009(4) -0.010(4)
C9 0.053(6) 0.063(7) 0.041(6) 0.016(5) 0.002(5) -0.018(5)
C1 0.059(10) 0.054(10) 0.050(9) 0.000 0.000 -0.017(8)
C32 0.049(6) 0.033(4) 0.038(5) 0.001(4) 0.008(4) -0.004(4)
C7 0.048(5) 0.052(6) 0.029(4) -0.002(4) 0.005(4) -0.008(5)
C36 0.046(6) 0.054(6) 0.050(6) 0.001(5) -0.016(5) 0.002(5)
C2 0.041(8) 0.056(9) 0.041(7) 0.000 0.000 -0.007(7)
C44 0.042(5) 0.061(6) 0.036(5) 0.013(4) -0.003(4) 0.005(5)
C24 0.059(6) 0.039(5) 0.047(6) 0.005(4) 0.010(5) 0.006(5)
C26 0.044(6) 0.057(6) 0.059(7) 0.010(5) 0.012(5) 0.004(5)
C37 0.037(5) 0.060(6) 0.059(6) -0.006(5) -0.005(5) -0.004(5)
C21 0.061(7) 0.064(7) 0.043(6) -0.017(5) 0.003(5) -0.013(6)
C8 0.052(6) 0.083(8) 0.028(5) 0.011(5) 0.008(4) -0.013(5)
C22 0.082(9) 0.047(6) 0.058(7) -0.022(5) -0.001(6) -0.011(6)
C23 0.085(9) 0.055(7) 0.055(7) -0.007(6) 0.009(6) 0.003(6)
C13 0.029(4) 0.049(5) 0.035(5) -0.005(4) -0.010(4) 0.003(4)
C15 0.045(6) 0.067(7) 0.031(5) -0.007(4) 0.009(4) 0.002(5)
C42 0.064(7) 0.038(5) 0.042(5) 0.000(4) 0.019(5) -0.007(5)
C12 0.052(6) 0.040(5) 0.053(6) 0.001(4) -0.019(5) -0.005(4)
C39 0.045(6) 0.054(6) 0.050(6) -0.007(5) 0.005(5) -0.020(5)
C40 0.051(6) 0.041(5) 0.057(6) -0.001(5) 0.016(5) -0.021(4)
C14 0.040(5) 0.057(6) 0.045(6) -0.012(5) 0.000(4) 0.001(5)
C43 0.066(7) 0.048(6) 0.044(6) 0.009(5) 0.001(5) 0.008(5)
C11 0.050(6) 0.051(6) 0.049(6) 0.012(5) -0.014(5) -0.012(5)
C29 0.034(5) 0.072(7) 0.058(6) -0.013(6) -0.014(5) -0.008(5)
C28 0.030(5) 0.072(7) 0.076(8) 0.002(6) -0.004(5) -0.001(5)
C25 0.071(8) 0.057(7) 0.058(7) 0.015(6) 0.020(6) 0.025(6)
C47 0.040(6) 0.085(9) 0.089(9) 0.003(7) 0.002(6) -0.036(6)
C20 0.086(9) 0.053(7) 0.080(9) -0.011(6) -0.006(7) 0.004(6)
C19 0.101(10) 0.051(7) 0.069(8) 0.023(6) -0.015(7) -0.011(7)
C34 0.049(7) 0.105(11) 0.084(10) 0.002(8) 0.009(7) 0.033(7)
C48 0.057(7) 0.070(8) 0.081(8) 0.014(7) 0.017(7) -0.020(6)
C33 0.091(10) 0.077(9) 0.097(11) -0.007(8) 0.029(9) 0.034(8)
O5 0.031(5) 0.093(9) 0.059(7) 0.000 0.000 -0.001(6)
O6 0.062(7) 0.043(6) 0.071(7) 0.000 0.000 0.004(5)
O7 0.069(10) 0.27(3) 0.123(14) 0.000 0.000 -0.092(15)
O8 0.21(2) 0.067(11) 0.125(14) 0.000 0.000 -0.042(12)
O10 0.055(6) 0.047(6) 0.055(6) 0.000 0.000 0.007(5)
O11 0.115(14) 0.38(3) 0.068(10) 0.000 0.000 -0.18(2)
O12 0.060(9) 0.111(13) 0.140(14) 0.000 0.000 0.036(9)
C3 0.080(15) 0.14(2) 0.058(11) 0.000 0.000 -0.070(15)
C4 0.103(17) 0.066(13) 0.065(12) 0.000 0.000 -0.007(11)
C5 0.065(11) 0.064(11) 0.057(10) 0.000 0.000 -0.020(9)
C6 0.105(16) 0.058(11) 0.048(9) 0.000 0.000 -0.033(11)
O1W 0.090(11) 0.072(9) 0.127(13) 0.000 0.000 0.006(8)
O4W 0.37(3) 0.184(18) 0.143(14) 0.002(12) 0.133(17) 0.081(19)
O3W 0.17(2) 0.130(19) 0.25(3) 0.000 0.000 0.053(17)
O2W 0.14(2) 0.112(16) 0.34(4) 0.000 0.000 -0.015(15)

_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 O2 2.041(9) . ?
Re1 O1 2.046(9) . ?
Re1 Br1 2.4716(15) . ?
Re1 Br2 2.4753(15) . ?
Re1 Br3 2.4989(11) . ?
Re1 Br3 2.4989(11) 6 ?
Re2 O6 1.998(10) . ?
Re2 O5 2.042(11) . ?
Re2 Br5 2.4754(17) . ?
Re2 Br4 2.4759(18) . ?
Re2 Br6 2.5015(11) 6 ?
Re2 Br6 2.5016(11) . ?
Re3 O9 2.014(10) . ?
Re3 O10 2.037(10) . ?
Re3 Br7 2.4846(17) . ?
Re3 Br8 2.4870(16) . ?
Re3 Br9 2.4990(12) 6 ?
Re3 Br9 2.4991(12) . ?
Co1 N5 1.932(7) . ?
Co1 N6 1.935(7) . ?
Co1 N3 1.935(7) . ?
Co1 N2 1.935(7) . ?
Co1 N4 1.935(7) . ?
Co1 N1 1.943(7) . ?
O2 C2 1.301(18) . ?
O1 C1 1.305(18) . ?
N1 C7 1.330(11) . ?
N1 C18 1.378(12) . ?
N3 C21 1.309(12) . ?
N3 C32 1.382(12) . ?
N5 C35 1.314(11) . ?
N5 C46 1.392(11) . ?
N2 C16 1.324(11) . ?
N2 C17 1.373(11) . ?
N4 C30 1.324(12) . ?
N4 C31 1.372(11) . ?
N6 C44 1.311(11) . ?
N6 C45 1.360(11) . ?
C46 C38 1.389(13) . ?
C46 C45 1.414(12) . ?
O4 C2 1.224(17) . ?
O3 C1 1.201(19) . ?
C17 C13 1.367(12) . ?
C17 C18 1.414(12) . ?
C31 C27 1.398(13) . ?
C31 C32 1.410(13) . ?
C35 C36 1.380(13) . ?
C35 H35 0.9300 . ?
C30 C29 1.422(13) . ?
C30 H30 0.9300 . ?
C38 C37 1.398(15) . ?
C38 C39 1.444(14) . ?
C27 C28 1.392(15) . ?
C27 C26 1.435(15) . ?
C18 C10 1.386(12) . ?
C16 C15 1.361(14) . ?
C16 H16 0.9300 . ?
C41 C42 1.388(14) . ?
C41 C45 1.394(12) . ?
C41 C40 1.444(14) . ?
C10 C11 1.416(15) . ?
C10 C9 1.435(14) . ?
C9 C8 1.332(16) . ?
C9 H9 0.9300 . ?
C1 C2 1.50(2) . ?
C32 C24 1.398(13) . ?
C7 C8 1.396(14) . ?
C7 H7 0.9300 . ?
C36 C37 1.366(15) . ?
C36 H36 0.9300 . ?
C44 C43 1.410(14) . ?
C44 H44 0.9300 . ?
C24 C23 1.391(16) . ?
C24 C25 1.424(16) . ?
C26 C25 1.379(17) . ?
C26 C34 1.518(17) . ?
C37 H37 0.9300 . ?
C21 C22 1.448(15) . ?
C21 H21 0.9300 . ?
C8 H8 0.9300 . ?
C22 C23 1.365(18) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C13 C12 1.428(13) . ?
C13 C14 1.443(13) . ?
C15 C14 1.358(15) . ?
C15 H15 0.9300 . ?
C42 C43 1.355(15) . ?
C42 H42 0.9300 . ?
C12 C11 1.384(16) . ?
C12 C20 1.518(15) . ?
C39 C40 1.382(15) . ?
C39 C47 1.526(14) . ?
C40 C48 1.482(14) . ?
C14 H14 0.9300 . ?
C43 H43 0.9300 . ?
C11 C19 1.552(14) . ?
C29 C28 1.341(16) . ?
C29 H29 0.9300 . ?
C28 H28 0.9300 . ?
C25 C33 1.544(16) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
O5 C3 1.18(3) . ?
O6 C4 1.33(2) . ?
O7 C3 1.20(2) . ?
O8 C4 1.21(2) . ?
O9 C5 1.249(17) . ?
O10 C6 1.247(16) . ?
O11 C5 1.237(17) . ?
O12 C6 1.177(18) . ?
C3 C4 1.59(3) . ?
C5 C6 1.56(2) . ?
N1S O1S 1.167(19) . ?
N1S O2S 1.28(2) . ?
N1S C1S 1.45(2) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
N2S C2S 1.19(2) . ?
C2S C3S 1.45(2) . ?
C3S H3SA 0.9348 . ?
C3S H3SB 0.9447 . ?
O1W H1WA 0.8645 . ?
O1W H1WB 0.8657 . ?
O4W H4WC 0.9612 . ?
O4W H4WD 0.9501 . ?
O3W H3WA 0.8475 . ?
O3W H3WB 0.9704 . ?
O2W H2WA 0.8268 . ?
O2W H2WB 0.8782 . ?

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
O2 Re1 O1 78.4(4) . . ?
O2 Re1 Br1 173.2(3) . . ?
O1 Re1 Br1 94.8(3) . . ?
O2 Re1 Br2 93.7(3) . . ?
O1 Re1 Br2 172.0(3) . . ?
Br1 Re1 Br2 93.16(6) . . ?
O2 Re1 Br3 88.60(3) . . ?
O1 Re1 Br3 87.84(3) . . ?
Br1 Re1 Br3 91.16(3) . . ?
Br2 Re1 Br3 92.00(3) . . ?
O2 Re1 Br3 88.60(3) . 6 ?
O1 Re1 Br3 87.84(3) . 6 ?
Br1 Re1 Br3 91.16(3) . 6 ?
Br2 Re1 Br3 92.01(3) . 6 ?
Br3 Re1 Br3 175.25(5) . 6 ?
O6 Re2 O5 78.6(5) . . ?
O6 Re2 Br5 95.8(3) . . ?
O5 Re2 Br5 174.4(4) . . ?
O6 Re2 Br4 169.6(3) . . ?
O5 Re2 Br4 91.0(4) . . ?
Br5 Re2 Br4 94.63(8) . . ?
O6 Re2 Br6 87.64(3) . 6 ?
O5 Re2 Br6 89.33(3) . 6 ?
Br5 Re2 Br6 90.45(3) . 6 ?
Br4 Re2 Br6 92.28(3) . 6 ?
O6 Re2 Br6 87.64(3) . . ?
O5 Re2 Br6 89.33(3) . . ?
Br5 Re2 Br6 90.45(3) . . ?
Br4 Re2 Br6 92.28(3) . . ?
Br6 Re2 Br6 175.27(6) 6 . ?
O9 Re3 O10 79.3(4) . . ?
O9 Re3 Br7 95.6(3) . . ?
O10 Re3 Br7 174.9(3) . . ?
O9 Re3 Br8 169.8(3) . . ?
O10 Re3 Br8 90.5(3) . . ?
Br7 Re3 Br8 94.55(6) . . ?
O9 Re3 Br9 86.89(4) . 6 ?
O10 Re3 Br9 86.82(4) . 6 ?
Br7 Re3 Br9 92.94(3) . 6 ?
Br8 Re3 Br9 92.60(3) . 6 ?
O9 Re3 Br9 86.89(4) . . ?
O10 Re3 Br9 86.81(4) . . ?
Br7 Re3 Br9 92.95(3) . . ?
Br8 Re3 Br9 92.59(3) . . ?
Br9 Re3 Br9 171.82(7) 6 . ?
N5 Co1 N6 84.8(3) . . ?
N5 Co1 N3 93.1(3) . . ?
N6 Co1 N3 90.0(3) . . ?
N5 Co1 N2 88.1(3) . . ?
N6 Co1 N2 93.3(3) . . ?
N3 Co1 N2 176.6(3) . . ?
N5 Co1 N4 177.4(3) . . ?
N6 Co1 N4 93.9(3) . . ?
N3 Co1 N4 84.7(3) . . ?
N2 Co1 N4 94.2(3) . . ?
N5 Co1 N1 95.7(3) . . ?
N6 Co1 N1 177.3(3) . . ?
N3 Co1 N1 92.6(3) . . ?
N2 Co1 N1 84.1(3) . . ?
N4 Co1 N1 85.8(3) . . ?
C2 O2 Re1 116.3(8) . . ?
C1 O1 Re1 116.2(10) . . ?
C7 N1 C18 118.8(8) . . ?
C7 N1 Co1 129.1(7) . . ?
C18 N1 Co1 111.8(5) . . ?
C21 N3 C32 119.7(9) . . ?
C21 N3 Co1 128.5(7) . . ?
C32 N3 Co1 111.7(6) . . ?
C35 N5 C46 118.8(8) . . ?
C35 N5 Co1 129.9(6) . . ?
C46 N5 Co1 111.3(6) . . ?
C16 N2 C17 116.7(8) . . ?
C16 N2 Co1 130.2(7) . . ?
C17 N2 Co1 113.0(5) . . ?
C30 N4 C31 119.4(8) . . ?
C30 N4 Co1 128.9(6) . . ?
C31 N4 Co1 111.6(6) . . ?
C44 N6 C45 118.2(8) . . ?
C44 N6 Co1 129.4(7) . . ?
C45 N6 Co1 112.4(6) . . ?
C38 C46 N5 123.0(8) . . ?
C38 C46 C45 121.4(8) . . ?
N5 C46 C45 115.6(7) . . ?
C13 C17 N2 125.2(8) . . ?
C13 C17 C18 120.0(8) . . ?
N2 C17 C18 114.9(8) . . ?
N4 C31 C27 122.9(9) . . ?
N4 C31 C32 116.1(8) . . ?
C27 C31 C32 120.9(9) . . ?
N5 C35 C36 121.1(9) . . ?
N5 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
N4 C30 C29 120.2(9) . . ?
N4 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C46 C38 C37 115.7(9) . . ?
C46 C38 C39 118.1(9) . . ?
C37 C38 C39 126.1(9) . . ?
C28 C27 C31 115.8(9) . . ?
C28 C27 C26 125.9(9) . . ?
C31 C27 C26 118.3(10) . . ?
N1 C18 C10 123.9(8) . . ?
N1 C18 C17 116.1(8) . . ?
C10 C18 C17 120.1(9) . . ?
N2 C16 C15 123.2(9) . . ?
N2 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C42 C41 C45 116.1(9) . . ?
C42 C41 C40 125.0(9) . . ?
C45 C41 C40 118.9(9) . . ?
N6 C45 C41 123.7(8) . . ?
N6 C45 C46 115.7(7) . . ?
C41 C45 C46 120.5(8) . . ?
C18 C10 C11 119.5(9) . . ?
C18 C10 C9 114.6(9) . . ?
C11 C10 C9 125.9(9) . . ?
C8 C9 C10 121.3(9) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
O3 C1 O1 124.2(16) . . ?
O3 C1 C2 121.4(14) . . ?
O1 C1 C2 114.3(14) . . ?
N3 C32 C24 123.8(9) . . ?
N3 C32 C31 115.3(8) . . ?
C24 C32 C31 120.9(9) . . ?
N1 C7 C8 120.6(9) . . ?
N1 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C37 C36 C35 120.7(10) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
O4 C2 O2 121.3(14) . . ?
O4 C2 C1 124.0(15) . . ?
O2 C2 C1 114.7(12) . . ?
N6 C44 C43 122.1(10) . . ?
N6 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
C23 C24 C32 116.0(10) . . ?
C23 C24 C25 126.1(11) . . ?
C32 C24 C25 117.9(10) . . ?
C25 C26 C27 120.0(10) . . ?
C25 C26 C34 123.1(11) . . ?
C27 C26 C34 116.9(11) . . ?
C36 C37 C38 120.6(9) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
N3 C21 C22 119.3(11) . . ?
N3 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C9 C8 C7 120.8(9) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C23 C22 C21 120.3(10) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.8(11) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C17 C13 C12 120.9(9) . . ?
C17 C13 C14 115.1(9) . . ?
C12 C13 C14 124.0(9) . . ?
C14 C15 C16 120.5(9) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C43 C42 C41 121.1(9) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C11 C12 C13 118.6(9) . . ?
C11 C12 C20 122.8(10) . . ?
C13 C12 C20 118.6(10) . . ?
C40 C39 C38 121.0(9) . . ?
C40 C39 C47 121.6(9) . . ?
C38 C39 C47 117.4(10) . . ?
C39 C40 C41 119.9(8) . . ?
C39 C40 C48 122.4(10) . . ?
C41 C40 C48 117.6(10) . . ?
C15 C14 C13 119.3(9) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C42 C43 C44 118.8(10) . . ?
C42 C43 H43 120.6 . . ?
C44 C43 H43 120.6 . . ?
C12 C11 C10 120.8(9) . . ?
C12 C11 C19 121.7(10) . . ?
C10 C11 C19 117.5(10) . . ?
C28 C29 C30 119.6(10) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C28 C27 121.9(10) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C26 C25 C24 121.7(10) . . ?
C26 C25 C33 122.5(12) . . ?
C24 C25 C33 115.8(12) . . ?
C39 C47 H47A 109.5 . . ?
C39 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C39 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C12 C20 H20A 109.5 . . ?
C12 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C12 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C26 C34 H34A 109.5 . . ?
C26 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C26 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C40 C48 H48A 109.5 . . ?
C40 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C40 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C25 C33 H33A 109.5 . . ?
C25 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C25 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C3 O5 Re2 120.2(14) . . ?
C4 O6 Re2 115.9(12) . . ?
C5 O9 Re3 115.6(9) . . ?
C6 O10 Re3 116.5(11) . . ?
O5 C3 O7 127(3) . . ?
O5 C3 C4 113.0(17) . . ?
O7 C3 C4 120(3) . . ?
O8 C4 O6 120(2) . . ?
O8 C4 C3 127(2) . . ?
O6 C4 C3 112.3(16) . . ?
O11 C5 O9 107(2) . . ?
O11 C5 C6 138(2) . . ?
O9 C5 C6 115.7(13) . . ?
O12 C6 O10 120.4(19) . . ?
O12 C6 C5 126.7(15) . . ?
O10 C6 C5 112.9(15) . . ?
O1S N1S O2S 116.1(19) . . ?
O1S N1S C1S 127(2) . . ?
O2S N1S C1S 116.9(18) . . ?
N1S C1S H1SA 109.5 . . ?
N1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
N1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
N2S C2S C3S 176(7) . . ?
C2S C3S H3SA 107.3 . . ?
C2S C3S H3SB 105.3 . . ?
H3SA C3S H3SB 113.0 . . ?
H1WA O1W H1WB 105.4 . . ?
H4WC O4W H4WD 110.9 . . ?
H3WA O3W H3WB 100.7 . . ?
H2WA O2W H2WB 110.2 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         11.293
_refine_diff_density_min         -1.867
_refine_diff_density_rms         0.236