# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2011


data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Boros, Eszter'
'Lin, Yi-Heng'
'Ferreira, Cara'
'Patrick, Brian'
'Hafeli, Urs'
'Adam, Michael J.'
'Orvig, Chris'

_publ_contact_author_name        'Orvig, Chris'
_publ_contact_author_email       orvig@chem.ubc.ca

_publ_section_title              
;
One to chelate them all: towards a versatile, all-encompassing
bifunctional chelator for 64Cu, 99mTc, 186/188Re, 55Co
;

# Attachment '- co363.cif'

data_co363
_database_code_depnum_ccdc_archive 'CCDC 798347'
#TrackingRef '- co363.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H18 Cu N4 O7'
_chemical_formula_weight         501.93

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   7.143(2)
_cell_length_b                   8.335(2)
_cell_length_c                   18.901(5)
_cell_angle_alpha                77.781(4)
_cell_angle_beta                 79.755(5)
_cell_angle_gamma                65.266(4)
_cell_volume                     993.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    90.0(1)
_cell_measurement_reflns_used    2100
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      22.43

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             514
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      90.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker DUO APEX II'
_diffrn_measurement_method       'area detextor'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6204
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_sigmaI/netI    0.1006
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         22.59
_reflns_number_total             2560
_reflns_number_gt                1849
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0864P)^2^+13.9723P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2560
_refine_ls_number_parameters     306
_refine_ls_number_restraints     399
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0949
_refine_ls_wR_factor_ref         0.2535
_refine_ls_wR_factor_gt          0.2387
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6012(18) 0.4176(15) 0.2824(7) 0.025(3) Uani 1 1 d U . .
C2 C 0.5156(18) 0.3576(16) 0.2300(6) 0.027(3) Uani 1 1 d U . .
C3 C 0.563(2) 0.3845(16) 0.1564(7) 0.037(3) Uani 1 1 d U . .
H3 H 0.6596 0.4370 0.1357 0.044 Uiso 1 1 calc R . .
C4 C 0.468(2) 0.3339(17) 0.1123(7) 0.041(3) Uani 1 1 d U . .
H4 H 0.4995 0.3484 0.0610 0.049 Uiso 1 1 calc R . .
C5 C 0.324(2) 0.2609(16) 0.1455(6) 0.035(3) Uani 1 1 d U . .
H5 H 0.2526 0.2309 0.1160 0.042 Uiso 1 1 calc R . .
C6 C 0.2836(19) 0.2316(15) 0.2199(7) 0.030(3) Uani 1 1 d U . .
C7 C 0.1591(18) 0.1282(15) 0.2557(6) 0.025(3) Uani 1 1 d U . .
H7A H 0.0971 0.1630 0.3042 0.030 Uiso 1 1 calc R . .
H7B H 0.0451 0.1546 0.2263 0.030 Uiso 1 1 calc R . .
C8 C 0.2224(18) 0.2323(15) 0.5171(7) 0.025(3) Uani 1 1 d U . .
C9 C 0.2530(16) 0.0543(15) 0.4926(6) 0.023(3) Uani 1 1 d U . .
C10 C 0.2198(17) -0.0778(16) 0.5411(6) 0.029(3) Uani 1 1 d U . .
H10 H 0.1755 -0.0651 0.5908 0.035 Uiso 1 1 calc R . .
C11 C 0.2538(17) -0.2369(16) 0.5149(6) 0.026(3) Uani 1 1 d U . .
H11 H 0.2335 -0.3345 0.5465 0.031 Uiso 1 1 calc R . .
C12 C 0.3163(18) -0.2438(15) 0.4431(6) 0.027(3) Uani 1 1 d U . .
H12 H 0.3376 -0.3481 0.4245 0.032 Uiso 1 1 calc R . .
C13 C 0.3503(17) -0.1041(14) 0.3957(6) 0.022(3) Uani 1 1 d U . .
C14 C 0.4330(18) -0.1161(15) 0.3189(6) 0.026(3) Uani 1 1 d U . .
H14A H 0.5166 -0.0428 0.3048 0.031 Uiso 1 1 calc R . .
H14B H 0.5295 -0.2417 0.3161 0.031 Uiso 1 1 calc R . .
C15 C 0.1655(19) -0.1685(16) 0.2758(7) 0.030(3) Uani 1 1 d U . .
H15A H 0.0411 -0.1152 0.3094 0.037 Uiso 1 1 calc R . .
H15B H 0.2469 -0.2910 0.2992 0.037 Uiso 1 1 calc R . .
C16 C 0.0973(18) -0.1783(15) 0.2043(6) 0.025(3) Uani 1 1 d U . .
C17 C 0.2010(19) -0.1563(16) 0.1385(6) 0.032(3) Uani 1 1 d U . .
H17 H 0.3145 -0.1226 0.1345 0.038 Uiso 1 1 calc R . .
C18 C 0.145(2) -0.1820(18) 0.0771(7) 0.042(3) Uani 1 1 d U . .
H18 H 0.2212 -0.1710 0.0311 0.050 Uiso 1 1 calc R . .
C19 C -0.025(2) -0.2240(17) 0.0841(7) 0.037(3) Uani 1 1 d U . .
C20 C -0.138(2) -0.2370(17) 0.1476(7) 0.036(3) Uani 1 1 d U . .
H20 H -0.2589 -0.2598 0.1505 0.043 Uiso 1 1 calc R . .
C21 C -0.075(2) -0.2165(17) 0.2097(7) 0.039(3) Uani 1 1 d U . .
H21 H -0.1514 -0.2289 0.2557 0.047 Uiso 1 1 calc R . .
N1 N 0.3756(15) 0.2882(13) 0.2621(5) 0.034(3) Uani 1 1 d U . .
N2 N 0.3049(14) 0.0524(12) 0.4205(5) 0.024(2) Uani 1 1 d U . .
N3 N 0.2900(14) -0.0625(12) 0.2637(5) 0.026(2) Uani 1 1 d U . .
N4 N -0.082(2) -0.2563(15) 0.0182(7) 0.050(3) Uani 1 1 d U . .
O1 O 0.5195(12) 0.4081(10) 0.3471(4) 0.0241(18) Uani 1 1 d U . .
O2 O 0.7401(12) 0.4708(10) 0.2587(4) 0.0288(19) Uani 1 1 d U . .
O3 O 0.2579(12) 0.3448(11) 0.4677(4) 0.033(2) Uani 1 1 d U . .
O4 O 0.1764(12) 0.2402(10) 0.5828(4) 0.0260(19) Uani 1 1 d U . .
O5 O -0.252(2) -0.2671(18) 0.0241(5) 0.079(4) Uani 1 1 d U . .
O6 O 0.0333(16) -0.2657(14) -0.0372(5) 0.052(3) Uani 1 1 d U . .
O7 O -0.0032(13) 0.4596(11) 0.3567(5) 0.033(2) Uani 1 1 d DU . .
Cu1 Cu 0.3179(2) 0.2925(2) 0.36962(8) 0.0272(5) Uani 1 1 d U . .
H7D H -0.149(8) 0.47(2) 0.365(10) 0.12(7) Uiso 1 1 d D . .
H7E H -0.04(2) 0.583(9) 0.366(9) 0.11(7) Uiso 1 1 d D . .

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
C1 0.026(7) 0.022(6) 0.040(8) -0.005(5) -0.011(6) -0.019(6)
C2 0.025(7) 0.032(7) 0.032(7) -0.007(5) -0.013(5) -0.016(6)
C3 0.047(8) 0.033(7) 0.047(8) -0.010(6) -0.012(6) -0.026(7)
C4 0.067(9) 0.041(8) 0.030(7) -0.004(6) -0.016(6) -0.032(7)
C5 0.058(9) 0.039(8) 0.026(7) -0.004(6) -0.016(6) -0.031(7)
C6 0.030(7) 0.021(6) 0.047(8) -0.017(6) -0.009(6) -0.009(6)
C7 0.024(7) 0.028(7) 0.026(6) -0.006(5) -0.009(5) -0.009(6)
C8 0.030(7) 0.021(6) 0.035(8) 0.002(5) -0.013(6) -0.021(6)
C9 0.011(6) 0.023(6) 0.033(7) -0.002(5) -0.012(5) -0.001(5)
C10 0.015(7) 0.036(7) 0.029(7) 0.002(6) -0.011(5) -0.003(6)
C11 0.014(6) 0.027(7) 0.035(7) -0.004(5) -0.011(5) -0.005(5)
C12 0.032(7) 0.018(6) 0.035(7) -0.004(5) -0.016(6) -0.010(6)
C13 0.016(6) 0.015(6) 0.041(7) -0.006(5) -0.015(5) -0.006(5)
C14 0.024(7) 0.015(6) 0.039(7) 0.000(5) -0.016(5) -0.004(5)
C15 0.027(7) 0.027(7) 0.045(7) -0.010(6) -0.009(6) -0.013(6)
C16 0.026(7) 0.019(6) 0.032(7) -0.009(5) -0.007(5) -0.007(5)
C17 0.034(8) 0.033(7) 0.037(7) -0.014(6) -0.006(6) -0.016(6)
C18 0.056(9) 0.043(8) 0.036(7) -0.005(6) -0.007(6) -0.028(7)
C19 0.056(9) 0.034(7) 0.037(7) 0.001(6) -0.019(6) -0.031(7)
C20 0.046(8) 0.043(8) 0.033(7) -0.003(6) -0.013(6) -0.028(7)
C21 0.045(9) 0.037(8) 0.041(8) -0.005(6) -0.015(6) -0.018(7)
N1 0.029(6) 0.033(6) 0.046(6) 0.004(5) -0.020(5) -0.017(5)
N2 0.010(5) 0.020(5) 0.040(6) -0.008(4) -0.014(4) 0.002(4)
N3 0.024(6) 0.015(5) 0.041(6) -0.004(4) -0.013(4) -0.005(4)
N4 0.072(9) 0.050(8) 0.043(8) -0.010(6) -0.019(7) -0.033(7)
O1 0.031(5) 0.027(5) 0.024(5) -0.005(3) -0.010(4) -0.018(4)
O2 0.023(5) 0.029(5) 0.037(5) -0.010(4) -0.006(4) -0.009(4)
O3 0.031(5) 0.036(5) 0.038(5) -0.004(4) -0.015(4) -0.016(4)
O4 0.034(5) 0.031(5) 0.023(5) -0.008(4) -0.007(4) -0.018(4)
O5 0.100(10) 0.138(11) 0.046(6) -0.004(6) -0.027(6) -0.090(9)
O6 0.055(7) 0.075(7) 0.041(6) -0.027(5) -0.004(5) -0.032(6)
O7 0.026(5) 0.026(5) 0.049(5) -0.011(4) -0.008(4) -0.008(4)
Cu1 0.0338(10) 0.0253(9) 0.0330(9) -0.0087(6) -0.0091(6) -0.0175(7)

_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
C1 O2 1.227(13) . ?
C1 O1 1.260(13) . ?
C1 C2 1.512(15) . ?
C2 N1 1.350(14) . ?
C2 C3 1.366(16) . ?
C3 C4 1.388(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(16) . ?
C5 H5 0.9500 . ?
C6 N1 1.378(14) . ?
C6 C7 1.474(16) . ?
C7 N3 1.459(14) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O4 1.236(13) . ?
C8 O3 1.249(13) . ?
C8 C9 1.565(16) . ?
C9 N2 1.348(14) . ?
C9 C10 1.351(16) . ?
C10 C11 1.424(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.356(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(16) . ?
C12 H12 0.9500 . ?
C13 N2 1.371(14) . ?
C13 C14 1.475(16) . ?
C14 N3 1.459(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N3 1.456(14) . ?
C15 C16 1.543(16) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.348(16) . ?
C16 C21 1.379(17) . ?
C17 C18 1.378(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.373(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.333(17) . ?
C19 N4 1.485(16) . ?
C20 C21 1.394(17) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
N1 Cu1 2.005(10) . ?
N2 Cu1 2.061(9) . ?
N4 O6 1.207(14) . ?
N4 O5 1.239(15) . ?
O1 Cu1 1.988(7) . ?
O3 Cu1 1.927(8) . ?
O7 Cu1 2.155(8) . ?
O7 H7D 1.001(10) . ?
O7 H7E 1.001(14) . ?

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 C1 O1 126.5(10) . . ?
O2 C1 C2 118.2(11) . . ?
O1 C1 C2 115.3(9) . . ?
N1 C2 C3 123.1(10) . . ?
N1 C2 C1 113.8(10) . . ?
C3 C2 C1 122.9(10) . . ?
C2 C3 C4 118.7(12) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 118.2(12) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C6 C5 C4 121.6(10) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 N1 118.9(11) . . ?
C5 C6 C7 121.8(10) . . ?
N1 C6 C7 119.1(11) . . ?
N3 C7 C6 109.8(9) . . ?
N3 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
N3 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
O4 C8 O3 128.5(10) . . ?
O4 C8 C9 116.3(9) . . ?
O3 C8 C9 115.1(10) . . ?
N2 C9 C10 125.5(11) . . ?
N2 C9 C8 113.7(10) . . ?
C10 C9 C8 120.7(11) . . ?
C9 C10 C11 117.4(11) . . ?
C9 C10 H10 121.3 . . ?
C11 C10 H10 121.3 . . ?
C12 C11 C10 117.5(11) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
C11 C12 C13 122.6(11) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
N2 C13 C12 119.3(10) . . ?
N2 C13 C14 117.9(10) . . ?
C12 C13 C14 122.8(10) . . ?
N3 C14 C13 119.4(10) . . ?
N3 C14 H14A 107.5 . . ?
C13 C14 H14A 107.5 . . ?
N3 C14 H14B 107.5 . . ?
C13 C14 H14B 107.5 . . ?
H14A C14 H14B 107.0 . . ?
N3 C15 C16 112.2(10) . . ?
N3 C15 H15A 109.2 . . ?
C16 C15 H15A 109.2 . . ?
N3 C15 H15B 109.2 . . ?
C16 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C17 C16 C21 119.5(11) . . ?
C17 C16 C15 123.2(10) . . ?
C21 C16 C15 117.2(10) . . ?
C16 C17 C18 121.0(12) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 118.3(12) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C20 C19 C18 122.3(12) . . ?
C20 C19 N4 119.4(12) . . ?
C18 C19 N4 118.3(12) . . ?
C19 C20 C21 118.8(12) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C16 C21 C20 119.9(12) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C2 N1 C6 119.3(10) . . ?
C2 N1 Cu1 113.0(7) . . ?
C6 N1 Cu1 127.6(8) . . ?
C9 N2 C13 117.1(10) . . ?
C9 N2 Cu1 110.3(7) . . ?
C13 N2 Cu1 132.4(8) . . ?
C15 N3 C14 112.9(9) . . ?
C15 N3 C7 111.0(9) . . ?
C14 N3 C7 112.2(8) . . ?
O6 N4 O5 124.3(12) . . ?
O6 N4 C19 119.4(12) . . ?
O5 N4 C19 116.3(12) . . ?
C1 O1 Cu1 116.2(6) . . ?
C8 O3 Cu1 117.7(8) . . ?
Cu1 O7 H7D 146(9) . . ?
Cu1 O7 H7E 110(9) . . ?
H7D O7 H7E 97(2) . . ?
O3 Cu1 O1 90.7(3) . . ?
O3 Cu1 N1 168.6(4) . . ?
O1 Cu1 N1 81.3(3) . . ?
O3 Cu1 N2 82.9(4) . . ?
O1 Cu1 N2 138.8(3) . . ?
N1 Cu1 N2 108.5(4) . . ?
O3 Cu1 O7 86.5(3) . . ?
O1 Cu1 O7 117.9(3) . . ?
N1 Cu1 O7 90.1(4) . . ?
N2 Cu1 O7 102.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 N1 175.0(10) . . . . ?
O1 C1 C2 N1 -5.3(15) . . . . ?
O2 C1 C2 C3 -10.0(18) . . . . ?
O1 C1 C2 C3 169.6(11) . . . . ?
N1 C2 C3 C4 -2(2) . . . . ?
C1 C2 C3 C4 -176.4(12) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 C6 -3(2) . . . . ?
C4 C5 C6 N1 5.0(19) . . . . ?
C4 C5 C6 C7 -169.8(12) . . . . ?
C5 C6 C7 N3 83.4(14) . . . . ?
N1 C6 C7 N3 -91.4(12) . . . . ?
O4 C8 C9 N2 -179.4(9) . . . . ?
O3 C8 C9 N2 -2.7(14) . . . . ?
O4 C8 C9 C10 3.2(15) . . . . ?
O3 C8 C9 C10 179.8(10) . . . . ?
N2 C9 C10 C11 3.8(17) . . . . ?
C8 C9 C10 C11 -179.1(9) . . . . ?
C9 C10 C11 C12 -0.2(16) . . . . ?
C10 C11 C12 C13 1.0(17) . . . . ?
C11 C12 C13 N2 -5.0(17) . . . . ?
C11 C12 C13 C14 175.3(10) . . . . ?
N2 C13 C14 N3 -90.1(12) . . . . ?
C12 C13 C14 N3 89.6(14) . . . . ?
N3 C15 C16 C17 24.5(16) . . . . ?
N3 C15 C16 C21 -157.4(11) . . . . ?
C21 C16 C17 C18 -4.0(19) . . . . ?
C15 C16 C17 C18 174.2(11) . . . . ?
C16 C17 C18 C19 2(2) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
C17 C18 C19 N4 -178.4(12) . . . . ?
C18 C19 C20 C21 -3(2) . . . . ?
N4 C19 C20 C21 176.3(12) . . . . ?
C17 C16 C21 C20 1.8(19) . . . . ?
C15 C16 C21 C20 -176.5(11) . . . . ?
C19 C20 C21 C16 2(2) . . . . ?
C3 C2 N1 C6 3.9(18) . . . . ?
C1 C2 N1 C6 178.9(10) . . . . ?
C3 C2 N1 Cu1 -173.3(10) . . . . ?
C1 C2 N1 Cu1 1.6(13) . . . . ?
C5 C6 N1 C2 -5.3(17) . . . . ?
C7 C6 N1 C2 169.6(10) . . . . ?
C5 C6 N1 Cu1 171.4(9) . . . . ?
C7 C6 N1 Cu1 -13.7(16) . . . . ?
C10 C9 N2 C13 -7.7(16) . . . . ?
C8 C9 N2 C13 175.0(9) . . . . ?
C10 C9 N2 Cu1 176.1(9) . . . . ?
C8 C9 N2 Cu1 -1.2(11) . . . . ?
C12 C13 N2 C9 7.9(15) . . . . ?
C14 C13 N2 C9 -172.4(9) . . . . ?
C12 C13 N2 Cu1 -176.9(8) . . . . ?
C14 C13 N2 Cu1 2.8(15) . . . . ?
C16 C15 N3 C14 -152.7(10) . . . . ?
C16 C15 N3 C7 80.3(12) . . . . ?
C13 C14 N3 C15 -60.8(13) . . . . ?
C13 C14 N3 C7 65.5(12) . . . . ?
C6 C7 N3 C15 -161.0(9) . . . . ?
C6 C7 N3 C14 71.6(12) . . . . ?
C20 C19 N4 O6 -171.2(13) . . . . ?
C18 C19 N4 O6 8.6(19) . . . . ?
C20 C19 N4 O5 10.7(19) . . . . ?
C18 C19 N4 O5 -169.5(13) . . . . ?
O2 C1 O1 Cu1 -174.0(9) . . . . ?
C2 C1 O1 Cu1 6.4(13) . . . . ?
O4 C8 O3 Cu1 -178.2(9) . . . . ?
C9 C8 O3 Cu1 5.6(12) . . . . ?
C8 O3 Cu1 O1 -144.2(8) . . . . ?
C8 O3 Cu1 N1 170.6(17) . . . . ?
C8 O3 Cu1 N2 -5.0(8) . . . . ?
C8 O3 Cu1 O7 97.8(8) . . . . ?
C1 O1 Cu1 O3 -176.2(8) . . . . ?
C1 O1 Cu1 N1 -4.4(8) . . . . ?
C1 O1 Cu1 N2 103.8(9) . . . . ?
C1 O1 Cu1 O7 -89.9(8) . . . . ?
C2 N1 Cu1 O3 47(2) . . . . ?
C6 N1 Cu1 O3 -130.0(17) . . . . ?
C2 N1 Cu1 O1 1.2(8) . . . . ?
C6 N1 Cu1 O1 -175.8(10) . . . . ?
C2 N1 Cu1 N2 -137.6(8) . . . . ?
C6 N1 Cu1 N2 45.5(11) . . . . ?
C2 N1 Cu1 O7 119.4(8) . . . . ?
C6 N1 Cu1 O7 -57.6(10) . . . . ?
C9 N2 Cu1 O3 3.1(7) . . . . ?
C13 N2 Cu1 O3 -172.3(10) . . . . ?
C9 N2 Cu1 O1 86.0(8) . . . . ?
C13 N2 Cu1 O1 -89.4(10) . . . . ?
C9 N2 Cu1 N1 -176.0(7) . . . . ?
C13 N2 Cu1 N1 8.6(10) . . . . ?
C9 N2 Cu1 O7 -81.7(7) . . . . ?
C13 N2 Cu1 O7 102.9(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        22.59
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.460
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.150

# Attachment '- co380.cif'

data_co380
_database_code_depnum_ccdc_archive 'CCDC 798348'
#TrackingRef '- co380.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27.50 H22 Br1.50 N4 O10.50 Re1.50'
_chemical_formula_weight         975.66

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'
Re Re -1.0185 7.2310 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   12.3723(10)
_cell_length_b                   17.5236(14)
_cell_length_c                   14.8402(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.128(2)
_cell_angle_gamma                90.00
_cell_volume                     2980.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(1)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      29.11

_exptl_crystal_description       blade
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    8.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_T_max  0.849
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      90.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49238
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         29.19
_reflns_number_total             8033
_reflns_number_gt                6679
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
The material crystallizes with [Re(CO)3Br3]2- as the counter anion. This
anion resides on an inversion centre, thus there are Re cations per Re
anion in the unit cell. The Re anion is also disordered, with both Br and
CO with half-occupancy at each position octahedrally around the Re centre.
All non-hydrogen atoms were refined anisotropically. All hydrogen atoms
were placed in calculated positions.

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^ > 2\s(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^)+(0.0132P)^2^+5.2846P] 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         8033
_refine_ls_number_parameters     416
_refine_ls_number_restraints     582
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0468
_refine_ls_wR_factor_gt          0.0436
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.004
_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
C1 C -0.3860(3) 0.75006(17) -0.0096(2) 0.0152(6) Uani 1 1 d U . .
C2 C -0.3612(2) 0.78105(17) -0.0940(2) 0.0133(6) Uani 1 1 d U . .
C3 C -0.4229(3) 0.84317(17) -0.1429(2) 0.0161(6) Uani 1 1 d U . .
H3 H -0.4864 0.8621 -0.1283 0.019 Uiso 1 1 calc R . .
C4 C -0.3926(3) 0.87836(17) -0.2134(2) 0.0172(6) Uani 1 1 d U . .
H4 H -0.4355 0.9209 -0.2487 0.021 Uiso 1 1 calc R . .
C5 C -0.2991(3) 0.85031(17) -0.2312(2) 0.0152(6) Uani 1 1 d U . .
H5 H -0.2740 0.8747 -0.2771 0.018 Uiso 1 1 calc R . .
C6 C -0.2410(2) 0.78564(16) -0.1814(2) 0.0110(5) Uani 1 1 d U . .
C7 C -0.1360(2) 0.75868(17) -0.1988(2) 0.0140(6) Uani 1 1 d U . .
H7A H -0.0731 0.7969 -0.1715 0.017 Uiso 1 1 calc R . .
H7B H -0.1556 0.7565 -0.2699 0.017 Uiso 1 1 calc R . .
C8 C -0.4983(3) 0.61607(17) -0.2380(2) 0.0142(6) Uani 1 1 d U . .
C9 C -0.4148(3) 0.59843(17) -0.2869(2) 0.0145(6) Uani 1 1 d U . .
C10 C -0.4599(3) 0.57279(18) -0.3819(2) 0.0191(6) Uani 1 1 d U . .
H10 H -0.5409 0.5621 -0.4129 0.023 Uiso 1 1 calc R . .
C11 C -0.3863(3) 0.56297(18) -0.4308(2) 0.0199(7) Uani 1 1 d U . .
H11 H -0.4151 0.5435 -0.4954 0.024 Uiso 1 1 calc R . .
C12 C -0.2698(3) 0.58166(18) -0.3853(2) 0.0177(6) Uani 1 1 d U . .
H12 H -0.2182 0.5774 -0.4189 0.021 Uiso 1 1 calc R . .
C13 C -0.2296(3) 0.60676(17) -0.2897(2) 0.0143(6) Uani 1 1 d U . .
C14 C -0.1038(3) 0.62682(18) -0.2371(2) 0.0153(6) Uani 1 1 d U . .
H14A H -0.0727 0.6499 -0.2832 0.018 Uiso 1 1 calc R . .
H14B H -0.0586 0.5799 -0.2101 0.018 Uiso 1 1 calc R . .
C15 C 0.0385(2) 0.68755(17) -0.0917(2) 0.0145(6) Uani 1 1 d U . .
H15A H 0.0459 0.7152 -0.0314 0.017 Uiso 1 1 calc R . .
H15B H 0.0694 0.6354 -0.0728 0.017 Uiso 1 1 calc R . .
C16 C 0.1128(2) 0.72749(18) -0.1380(2) 0.0154(6) Uani 1 1 d U . .
C17 C 0.1471(3) 0.80257(18) -0.1122(2) 0.0172(6) Uani 1 1 d U . .
H17 H 0.1298 0.8260 -0.0614 0.021 Uiso 1 1 calc R . .
C18 C 0.2065(3) 0.84397(18) -0.1592(2) 0.0184(6) Uani 1 1 d U . .
H18 H 0.2300 0.8952 -0.1412 0.022 Uiso 1 1 calc R . .
C19 C 0.2300(3) 0.80861(19) -0.2323(2) 0.0180(6) Uani 1 1 d U . .
C20 C 0.2010(3) 0.73311(19) -0.2584(2) 0.0203(7) Uani 1 1 d U . .
H20 H 0.2203 0.7098 -0.3082 0.024 Uiso 1 1 calc R . .
C21 C 0.1433(3) 0.69257(18) -0.2100(2) 0.0183(6) Uani 1 1 d U . .
H21 H 0.1241 0.6405 -0.2258 0.022 Uiso 1 1 calc R . .
C22 C -0.5362(3) 0.7231(2) 0.0471(2) 0.0255(7) Uani 1 1 d U . .
H22A H -0.5146 0.6694 0.0616 0.038 Uiso 1 1 calc R . .
H22B H -0.6209 0.7286 0.0266 0.038 Uiso 1 1 calc R . .
H22C H -0.4971 0.7540 0.1055 0.038 Uiso 1 1 calc R . .
C23 C -0.6246(3) 0.5623(2) -0.1694(3) 0.0239(7) Uani 1 1 d U . .
H23A H -0.6170 0.6125 -0.1387 0.036 Uiso 1 1 calc R . .
H23B H -0.6168 0.5225 -0.1209 0.036 Uiso 1 1 calc R . .
H23C H -0.7013 0.5581 -0.2223 0.036 Uiso 1 1 calc R . .
C24 C -0.1027(3) 0.65387(17) 0.0506(2) 0.0143(6) Uani 1 1 d U . .
C25 C -0.3101(3) 0.59284(17) -0.0310(2) 0.0155(6) Uani 1 1 d U . .
C26 C -0.1439(3) 0.53102(18) -0.0713(2) 0.0168(6) Uani 1 1 d U . .
C27 C 0.0331(6) 0.3944(5) 0.4824(6) 0.0224(8) Uani 0.50 1 d PU . .
C28 C 0.0243(6) 0.4777(4) 0.6338(6) 0.0224(8) Uani 0.50 1 d PU . .
C29 C 0.1566(7) 0.5204(4) 0.5386(5) 0.0224(8) Uani 0.50 1 d PU . .
N1 N -0.2731(2) 0.74961(13) -0.11520(17) 0.0118(5) Uani 1 1 d U . .
N2 N -0.3006(2) 0.61368(13) -0.23941(17) 0.0104(5) Uani 1 1 d U . .
N3 N -0.0899(2) 0.68194(14) -0.15612(17) 0.0122(5) Uani 1 1 d U . .
N4 N 0.2856(2) 0.85359(17) -0.2869(2) 0.0229(6) Uani 1 1 d U . .
O1 O -0.31220(18) 0.73325(13) 0.06822(15) 0.0185(5) Uani 1 1 d U . .
O2 O -0.50053(18) 0.74879(14) -0.03018(16) 0.0211(5) Uani 1 1 d U . .
O3 O -0.5305(2) 0.67950(12) -0.23200(18) 0.0241(5) Uani 1 1 d U . .
O4 O -0.53379(19) 0.55288(12) -0.20833(17) 0.0190(5) Uani 1 1 d U . .
O5 O 0.2881(3) 0.82665(15) -0.3618(2) 0.0363(7) Uani 1 1 d U . .
O6 O 0.3264(2) 0.91668(14) -0.25422(19) 0.0271(6) Uani 1 1 d U . .
O7 O -0.04372(19) 0.66600(13) 0.12955(16) 0.0207(5) Uani 1 1 d U . .
O8 O -0.3723(2) 0.56654(14) 0.00285(17) 0.0243(5) Uani 1 1 d U . .
O9 O -0.1126(2) 0.46856(13) -0.06561(18) 0.0249(5) Uani 1 1 d U . .
O10 O 0.0510(5) 0.3291(3) 0.4675(4) 0.0282(8) Uani 0.50 1 d PU . .
O11 O 0.2550(5) 0.5386(4) 0.5586(5) 0.0282(8) Uani 0.50 1 d PU . .
O12 O 0.0416(5) 0.4684(3) 0.7178(4) 0.0282(8) Uani 0.50 1 d PU . .
Re1 Re -0.202632(10) 0.633137(6) -0.082540(8) 0.01047(3) Uani 1 1 d U . .
Re2 Re 0.0000 0.5000 0.5000 0.01721(4) Uani 1 2 d SU . .
Br1 Br 0.04080(6) 0.36136(5) 0.47016(5) 0.01623(8) Uani 0.50 1 d PU . .
Br2 Br 0.03594(6) 0.47454(4) 0.68071(6) 0.01623(8) Uani 0.50 1 d PU . .
Br3 Br 0.22198(7) 0.53978(5) 0.56179(6) 0.01623(8) Uani 0.50 1 d PU . .

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
C1 0.0154(14) 0.0151(14) 0.0176(14) -0.0023(11) 0.0090(12) 0.0010(11)
C2 0.0119(13) 0.0167(14) 0.0117(13) -0.0014(11) 0.0049(11) -0.0006(11)
C3 0.0156(14) 0.0194(15) 0.0145(14) -0.0003(12) 0.0068(12) 0.0044(12)
C4 0.0184(15) 0.0137(14) 0.0174(15) 0.0011(11) 0.0044(12) 0.0029(12)
C5 0.0164(14) 0.0165(15) 0.0124(13) 0.0017(11) 0.0052(12) 0.0010(11)
C6 0.0098(13) 0.0105(13) 0.0110(13) -0.0016(10) 0.0022(11) -0.0019(10)
C7 0.0132(14) 0.0159(14) 0.0137(14) 0.0033(11) 0.0062(11) 0.0014(11)
C8 0.0099(13) 0.0166(14) 0.0146(14) -0.0006(11) 0.0031(11) -0.0029(11)
C9 0.0143(14) 0.0122(13) 0.0171(14) -0.0012(11) 0.0061(12) -0.0025(11)
C10 0.0164(15) 0.0198(15) 0.0183(15) -0.0048(12) 0.0034(12) -0.0051(12)
C11 0.0214(16) 0.0220(16) 0.0155(15) -0.0076(12) 0.0062(13) -0.0081(13)
C12 0.0187(15) 0.0207(15) 0.0178(15) -0.0055(12) 0.0114(13) -0.0053(12)
C13 0.0147(14) 0.0121(13) 0.0180(15) -0.0024(11) 0.0085(12) -0.0035(11)
C14 0.0140(14) 0.0183(15) 0.0161(14) -0.0042(12) 0.0083(11) -0.0013(12)
C15 0.0095(13) 0.0175(14) 0.0161(14) 0.0019(12) 0.0045(11) 0.0015(11)
C16 0.0079(13) 0.0195(15) 0.0171(14) 0.0034(12) 0.0028(11) 0.0016(11)
C17 0.0146(14) 0.0195(15) 0.0168(15) -0.0022(12) 0.0052(12) -0.0010(12)
C18 0.0122(14) 0.0186(15) 0.0250(16) 0.0017(12) 0.0077(13) -0.0006(12)
C19 0.0111(14) 0.0235(16) 0.0216(16) 0.0046(13) 0.0087(12) 0.0030(12)
C20 0.0122(14) 0.0281(17) 0.0220(16) -0.0030(14) 0.0081(12) 0.0032(13)
C21 0.0136(14) 0.0174(15) 0.0230(16) -0.0010(12) 0.0059(13) 0.0009(12)
C22 0.0202(16) 0.040(2) 0.0229(17) 0.0070(15) 0.0156(14) 0.0023(15)
C23 0.0227(17) 0.0243(17) 0.0328(19) 0.0035(14) 0.0198(15) -0.0009(14)
C24 0.0103(13) 0.0155(14) 0.0179(15) 0.0041(11) 0.0063(12) 0.0024(11)
C25 0.0151(14) 0.0146(14) 0.0137(14) 0.0019(11) 0.0021(12) 0.0009(11)
C26 0.0124(14) 0.0186(15) 0.0155(14) 0.0040(12) 0.0010(12) -0.0023(12)
C27 0.023(2) 0.0218(19) 0.026(2) -0.0049(18) 0.0134(17) -0.0051(16)
C28 0.023(2) 0.0218(19) 0.026(2) -0.0049(18) 0.0134(17) -0.0051(16)
C29 0.023(2) 0.0218(19) 0.026(2) -0.0049(18) 0.0134(17) -0.0051(16)
N1 0.0103(11) 0.0129(12) 0.0122(11) 0.0003(9) 0.0043(9) 0.0004(9)
N2 0.0099(11) 0.0109(11) 0.0117(11) 0.0011(9) 0.0054(9) -0.0006(9)
N3 0.0096(11) 0.0142(12) 0.0127(12) -0.0001(9) 0.0040(10) 0.0008(9)
N4 0.0175(14) 0.0288(16) 0.0263(15) 0.0106(12) 0.0127(12) 0.0077(12)
O1 0.0191(11) 0.0237(11) 0.0130(10) 0.0035(9) 0.0063(9) 0.0014(9)
O2 0.0127(10) 0.0367(14) 0.0179(11) 0.0049(10) 0.0103(9) 0.0023(10)
O3 0.0257(13) 0.0152(11) 0.0384(14) -0.0040(10) 0.0199(11) -0.0002(9)
O4 0.0180(11) 0.0170(11) 0.0271(12) 0.0041(9) 0.0143(10) 0.0021(9)
O5 0.0480(17) 0.0338(15) 0.0451(17) 0.0078(13) 0.0380(15) 0.0095(13)
O6 0.0190(12) 0.0256(13) 0.0371(14) 0.0104(11) 0.0110(11) -0.0029(10)
O7 0.0190(11) 0.0255(12) 0.0149(11) 0.0008(9) 0.0033(9) -0.0003(9)
O8 0.0224(12) 0.0288(13) 0.0249(12) 0.0056(10) 0.0123(10) -0.0039(10)
O9 0.0196(12) 0.0153(11) 0.0330(13) 0.0010(10) 0.0022(10) 0.0033(9)
O10 0.038(2) 0.0309(17) 0.0220(15) -0.0031(14) 0.0188(16) 0.0001(16)
O11 0.038(2) 0.0309(17) 0.0220(15) -0.0031(14) 0.0188(16) 0.0001(16)
O12 0.038(2) 0.0309(17) 0.0220(15) -0.0031(14) 0.0188(16) 0.0001(16)
Re1 0.00921(5) 0.01132(5) 0.01071(5) 0.00230(4) 0.00355(4) 0.00080(4)
Re2 0.01279(8) 0.02351(9) 0.01449(8) -0.00273(7) 0.00417(6) -0.00251(7)
Br1 0.01680(19) 0.01773(17) 0.01596(18) -0.00014(17) 0.00823(16) 0.00037(16)
Br2 0.01680(19) 0.01773(17) 0.01596(18) -0.00014(17) 0.00823(16) 0.00037(16)
Br3 0.01680(19) 0.01773(17) 0.01596(18) -0.00014(17) 0.00823(16) 0.00037(16)

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 O1 1.208(4) . ?
C1 O2 1.332(3) . ?
C1 C2 1.500(4) . ?
C2 N1 1.360(4) . ?
C2 C3 1.370(4) . ?
C3 C4 1.383(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(4) . ?
C5 H5 0.9500 . ?
C6 N1 1.347(4) . ?
C6 C7 1.493(4) . ?
C7 N3 1.505(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 O3 1.195(4) . ?
C8 O4 1.326(4) . ?
C8 C9 1.503(4) . ?
C9 N2 1.347(4) . ?
C9 C10 1.381(4) . ?
C10 C11 1.374(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(4) . ?
C12 H12 0.9500 . ?
C13 N2 1.355(4) . ?
C13 C14 1.497(4) . ?
C14 N3 1.500(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.512(4) . ?
C15 N3 1.517(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.391(4) . ?
C16 C21 1.400(4) . ?
C17 C18 1.393(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(5) . ?
C19 N4 1.474(4) . ?
C20 C21 1.385(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 O2 1.447(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 O4 1.454(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 O7 1.143(4) . ?
C24 Re1 1.929(3) . ?
C25 O8 1.161(4) . ?
C25 Re1 1.902(3) . ?
C26 O9 1.153(4) . ?
C26 Re1 1.915(3) . ?
C27 Br1 0.624(8) . ?
C27 O10 1.201(9) . ?
C27 Re2 1.935(9) . ?
C28 Br2 0.658(8) . ?
C28 O12 1.194(9) . ?
C28 Re2 1.933(9) . ?
C29 Br3 0.824(7) . ?
C29 O11 1.183(9) . ?
C29 Re2 1.837(7) . ?
N1 Re1 2.201(2) . ?
N2 Re1 2.209(2) . ?
N3 Re1 2.240(2) . ?
N4 O5 1.220(4) . ?
N4 O6 1.236(4) . ?
O10 Br1 0.584(6) . ?
O12 Br2 0.539(5) . ?
Re2 C29 1.837(7) 3_566 ?
Re2 C28 1.933(9) 3_566 ?
Re2 C27 1.935(9) 3_566 ?
Re2 Br1 2.5538(9) 3_566 ?
Re2 Br1 2.5538(9) . ?
Re2 Br2 2.5866(9) 3_566 ?
Re2 Br2 2.5866(9) . ?
Re2 Br3 2.6405(8) . ?
Re2 Br3 2.6405(8) 3_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 124.8(3) . . ?
O1 C1 C2 124.6(3) . . ?
O2 C1 C2 110.4(2) . . ?
N1 C2 C3 122.3(3) . . ?
N1 C2 C1 118.7(3) . . ?
C3 C2 C1 118.8(3) . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
N1 C6 C5 122.2(3) . . ?
N1 C6 C7 119.5(2) . . ?
C5 C6 C7 118.2(3) . . ?
C6 C7 N3 115.3(2) . . ?
C6 C7 H7A 108.5 . . ?
N3 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
N3 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
O3 C8 O4 126.2(3) . . ?
O3 C8 C9 122.4(3) . . ?
O4 C8 C9 111.3(2) . . ?
N2 C9 C10 122.7(3) . . ?
N2 C9 C8 118.9(3) . . ?
C10 C9 C8 118.2(3) . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 119.3(3) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C11 C12 C13 118.9(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
N2 C13 C12 122.3(3) . . ?
N2 C13 C14 116.9(3) . . ?
C12 C13 C14 120.7(3) . . ?
C13 C14 N3 110.7(2) . . ?
C13 C14 H14A 109.5 . . ?
N3 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 N3 114.5(2) . . ?
C16 C15 H15A 108.6 . . ?
N3 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
N3 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C17 C16 C21 118.8(3) . . ?
C17 C16 C15 119.1(3) . . ?
C21 C16 C15 122.0(3) . . ?
C16 C17 C18 121.2(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 118.0(3) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C18 C19 C20 122.9(3) . . ?
C18 C19 N4 118.4(3) . . ?
C20 C19 N4 118.8(3) . . ?
C21 C20 C19 118.2(3) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
C20 C21 C16 120.8(3) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
O2 C22 H22A 109.5 . . ?
O2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O7 C24 Re1 179.8(3) . . ?
O8 C25 Re1 177.4(3) . . ?
O9 C26 Re1 177.5(3) . . ?
Br1 C27 O10 5.9(5) . . ?
Br1 C27 Re2 171.5(10) . . ?
O10 C27 Re2 177.3(7) . . ?
Br2 C28 O12 3.6(4) . . ?
Br2 C28 Re2 172.5(8) . . ?
O12 C28 Re2 176.1(6) . . ?
Br3 C29 O11 13.6(4) . . ?
Br3 C29 Re2 164.8(7) . . ?
O11 C29 Re2 174.6(7) . . ?
C6 N1 C2 117.4(2) . . ?
C6 N1 Re1 113.20(18) . . ?
C2 N1 Re1 127.65(19) . . ?
C9 N2 C13 117.6(2) . . ?
C9 N2 Re1 129.28(19) . . ?
C13 N2 Re1 112.50(19) . . ?
C14 N3 C7 109.1(2) . . ?
C14 N3 C15 108.9(2) . . ?
C7 N3 C15 110.4(2) . . ?
C14 N3 Re1 103.87(17) . . ?
C7 N3 Re1 109.82(17) . . ?
C15 N3 Re1 114.42(17) . . ?
O5 N4 O6 123.9(3) . . ?
O5 N4 C19 118.2(3) . . ?
O6 N4 C19 118.0(3) . . ?
C1 O2 C22 116.0(2) . . ?
C8 O4 C23 116.1(2) . . ?
Br1 O10 C27 6.3(5) . . ?
Br2 O12 C28 4.4(5) . . ?
C25 Re1 C26 85.30(13) . . ?
C25 Re1 C24 86.18(13) . . ?
C26 Re1 C24 90.62(12) . . ?
C25 Re1 N1 98.85(11) . . ?
C26 Re1 N1 172.66(11) . . ?
C24 Re1 N1 95.68(11) . . ?
C25 Re1 N2 100.24(11) . . ?
C26 Re1 N2 89.26(11) . . ?
C24 Re1 N2 173.54(11) . . ?
N1 Re1 N2 84.06(9) . . ?
C25 Re1 N3 174.79(11) . . ?
C26 Re1 N3 96.51(11) . . ?
C24 Re1 N3 98.66(11) . . ?
N1 Re1 N3 78.85(9) . . ?
N2 Re1 N3 74.94(9) . . ?
C29 Re2 C29 180.0 . 3_566 ?
C29 Re2 C28 91.1(3) . 3_566 ?
C29 Re2 C28 88.9(3) 3_566 3_566 ?
C29 Re2 C28 88.9(3) . . ?
C29 Re2 C28 91.1(3) 3_566 . ?
C28 Re2 C28 180.000(2) 3_566 . ?
C29 Re2 C27 91.4(3) . 3_566 ?
C29 Re2 C27 88.6(3) 3_566 3_566 ?
C28 Re2 C27 89.2(3) 3_566 3_566 ?
C28 Re2 C27 90.8(3) . 3_566 ?
C29 Re2 C27 88.6(3) . . ?
C29 Re2 C27 91.4(3) 3_566 . ?
C28 Re2 C27 90.8(3) 3_566 . ?
C28 Re2 C27 89.2(3) . . ?
C27 Re2 C27 180.000(1) 3_566 . ?
C29 Re2 Br1 90.9(2) . 3_566 ?
C29 Re2 Br1 89.1(2) 3_566 3_566 ?
C28 Re2 Br1 91.2(2) 3_566 3_566 ?
C28 Re2 Br1 88.8(2) . 3_566 ?
C27 Re2 Br1 2.1(2) 3_566 3_566 ?
C27 Re2 Br1 177.9(2) . 3_566 ?
C29 Re2 Br1 89.1(2) . . ?
C29 Re2 Br1 90.9(2) 3_566 . ?
C28 Re2 Br1 88.8(2) 3_566 . ?
C28 Re2 Br1 91.2(2) . . ?
C27 Re2 Br1 177.9(2) 3_566 . ?
C27 Re2 Br1 2.1(2) . . ?
Br1 Re2 Br1 180.0 3_566 . ?
C29 Re2 Br2 92.2(2) . 3_566 ?
C29 Re2 Br2 87.8(2) 3_566 3_566 ?
C28 Re2 Br2 1.9(2) 3_566 3_566 ?
C28 Re2 Br2 178.1(2) . 3_566 ?
C27 Re2 Br2 90.7(2) 3_566 3_566 ?
C27 Re2 Br2 89.3(2) . 3_566 ?
Br1 Re2 Br2 92.73(3) 3_566 3_566 ?
Br1 Re2 Br2 87.27(3) . 3_566 ?
C29 Re2 Br2 87.8(2) . . ?
C29 Re2 Br2 92.2(2) 3_566 . ?
C28 Re2 Br2 178.1(2) 3_566 . ?
C28 Re2 Br2 1.9(2) . . ?
C27 Re2 Br2 89.3(2) 3_566 . ?
C27 Re2 Br2 90.7(2) . . ?
Br1 Re2 Br2 87.27(3) 3_566 . ?
Br1 Re2 Br2 92.73(3) . . ?
Br2 Re2 Br2 180.0 3_566 . ?
C29 Re2 Br3 4.7(2) . . ?
C29 Re2 Br3 175.3(2) 3_566 . ?
C28 Re2 Br3 92.4(2) 3_566 . ?
C28 Re2 Br3 87.6(2) . . ?
C27 Re2 Br3 86.9(2) 3_566 . ?
C27 Re2 Br3 93.1(2) . . ?
Br1 Re2 Br3 86.35(3) 3_566 . ?
Br1 Re2 Br3 93.65(3) . . ?
Br2 Re2 Br3 93.71(3) 3_566 . ?
Br2 Re2 Br3 86.29(3) . . ?
C29 Re2 Br3 175.3(2) . 3_566 ?
C29 Re2 Br3 4.7(2) 3_566 3_566 ?
C28 Re2 Br3 87.6(2) 3_566 3_566 ?
C28 Re2 Br3 92.4(2) . 3_566 ?
C27 Re2 Br3 93.1(2) 3_566 3_566 ?
C27 Re2 Br3 86.9(2) . 3_566 ?
Br1 Re2 Br3 93.65(3) 3_566 3_566 ?
Br1 Re2 Br3 86.35(3) . 3_566 ?
Br2 Re2 Br3 86.29(3) 3_566 3_566 ?
Br2 Re2 Br3 93.71(3) . 3_566 ?
Br3 Re2 Br3 180.000(15) . 3_566 ?
O10 Br1 C27 167.8(9) . . ?
O10 Br1 Re2 174.1(6) . . ?
C27 Br1 Re2 6.4(7) . . ?
O12 Br2 C28 172.0(9) . . ?
O12 Br2 Re2 177.4(7) . . ?
C28 Br2 Re2 5.6(6) . . ?
C29 Br3 Re2 10.5(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 N1 42.2(4) . . . . ?
O2 C1 C2 N1 -142.1(3) . . . . ?
O1 C1 C2 C3 -133.4(3) . . . . ?
O2 C1 C2 C3 42.2(4) . . . . ?
N1 C2 C3 C4 -3.1(5) . . . . ?
C1 C2 C3 C4 172.4(3) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C3 C4 C5 C6 2.9(4) . . . . ?
C4 C5 C6 N1 -0.5(4) . . . . ?
C4 C5 C6 C7 -177.1(3) . . . . ?
N1 C6 C7 N3 13.0(4) . . . . ?
C5 C6 C7 N3 -170.3(2) . . . . ?
O3 C8 C9 N2 76.8(4) . . . . ?
O4 C8 C9 N2 -106.4(3) . . . . ?
O3 C8 C9 C10 -98.2(4) . . . . ?
O4 C8 C9 C10 78.6(3) . . . . ?
N2 C9 C10 C11 -0.7(5) . . . . ?
C8 C9 C10 C11 174.1(3) . . . . ?
C9 C10 C11 C12 -2.4(5) . . . . ?
C10 C11 C12 C13 2.7(5) . . . . ?
C11 C12 C13 N2 -0.1(5) . . . . ?
C11 C12 C13 C14 179.3(3) . . . . ?
N2 C13 C14 N3 -25.0(4) . . . . ?
C12 C13 C14 N3 155.6(3) . . . . ?
N3 C15 C16 C17 102.5(3) . . . . ?
N3 C15 C16 C21 -74.2(4) . . . . ?
C21 C16 C17 C18 2.7(4) . . . . ?
C15 C16 C17 C18 -174.1(3) . . . . ?
C16 C17 C18 C19 0.2(5) . . . . ?
C17 C18 C19 C20 -2.4(5) . . . . ?
C17 C18 C19 N4 176.0(3) . . . . ?
C18 C19 C20 C21 1.7(5) . . . . ?
N4 C19 C20 C21 -176.7(3) . . . . ?
C19 C20 C21 C16 1.4(5) . . . . ?
C17 C16 C21 C20 -3.5(4) . . . . ?
C15 C16 C21 C20 173.2(3) . . . . ?
C5 C6 N1 C2 -3.6(4) . . . . ?
C7 C6 N1 C2 173.0(3) . . . . ?
C5 C6 N1 Re1 162.6(2) . . . . ?
C7 C6 N1 Re1 -20.8(3) . . . . ?
C3 C2 N1 C6 5.4(4) . . . . ?
C1 C2 N1 C6 -170.1(2) . . . . ?
C3 C2 N1 Re1 -158.5(2) . . . . ?
C1 C2 N1 Re1 26.0(4) . . . . ?
C10 C9 N2 C13 3.3(4) . . . . ?
C8 C9 N2 C13 -171.5(3) . . . . ?
C10 C9 N2 Re1 -166.8(2) . . . . ?
C8 C9 N2 Re1 18.4(4) . . . . ?
C12 C13 N2 C9 -2.9(4) . . . . ?
C14 C13 N2 C9 177.7(3) . . . . ?
C12 C13 N2 Re1 168.8(2) . . . . ?
C14 C13 N2 Re1 -10.6(3) . . . . ?
C13 C14 N3 C7 -71.5(3) . . . . ?
C13 C14 N3 C15 167.9(2) . . . . ?
C13 C14 N3 Re1 45.6(3) . . . . ?
C6 C7 N3 C14 114.7(3) . . . . ?
C6 C7 N3 C15 -125.6(3) . . . . ?
C6 C7 N3 Re1 1.5(3) . . . . ?
C16 C15 N3 C14 70.0(3) . . . . ?
C16 C15 N3 C7 -49.8(3) . . . . ?
C16 C15 N3 Re1 -174.30(19) . . . . ?
C18 C19 N4 O5 -167.5(3) . . . . ?
C20 C19 N4 O5 10.9(4) . . . . ?
C18 C19 N4 O6 12.0(4) . . . . ?
C20 C19 N4 O6 -169.5(3) . . . . ?
O1 C1 O2 C22 -1.7(5) . . . . ?
C2 C1 O2 C22 -177.4(3) . . . . ?
O3 C8 O4 C23 3.2(5) . . . . ?
C9 C8 O4 C23 -173.5(3) . . . . ?
Re2 C27 O10 Br1 17(13) . . . . ?
Re2 C28 O12 Br2 -17(10) . . . . ?
O8 C25 Re1 C26 39(6) . . . . ?
O8 C25 Re1 C24 -52(6) . . . . ?
O8 C25 Re1 N1 -147(6) . . . . ?
O8 C25 Re1 N2 127(6) . . . . ?
O8 C25 Re1 N3 149(6) . . . . ?
O9 C26 Re1 C25 39(7) . . . . ?
O9 C26 Re1 C24 125(7) . . . . ?
O9 C26 Re1 N1 -86(7) . . . . ?
O9 C26 Re1 N2 -61(7) . . . . ?
O9 C26 Re1 N3 -136(6) . . . . ?
O7 C24 Re1 C25 12(95) . . . . ?
O7 C24 Re1 C26 -73(95) . . . . ?
O7 C24 Re1 N1 110(95) . . . . ?
O7 C24 Re1 N2 -162(100) . . . . ?
O7 C24 Re1 N3 -170(100) . . . . ?
C6 N1 Re1 C25 -159.3(2) . . . . ?
C2 N1 Re1 C25 5.2(3) . . . . ?
C6 N1 Re1 C26 -35.3(9) . . . . ?
C2 N1 Re1 C26 129.2(8) . . . . ?
C6 N1 Re1 C24 113.7(2) . . . . ?
C2 N1 Re1 C24 -81.8(2) . . . . ?
C6 N1 Re1 N2 -59.80(19) . . . . ?
C2 N1 Re1 N2 104.7(2) . . . . ?
C6 N1 Re1 N3 15.98(19) . . . . ?
C2 N1 Re1 N3 -179.5(2) . . . . ?
C9 N2 Re1 C25 16.6(3) . . . . ?
C13 N2 Re1 C25 -153.9(2) . . . . ?
C9 N2 Re1 C26 101.7(3) . . . . ?
C13 N2 Re1 C26 -68.8(2) . . . . ?
C9 N2 Re1 C24 -169.3(9) . . . . ?
C13 N2 Re1 C24 20.2(10) . . . . ?
C9 N2 Re1 N1 -81.3(2) . . . . ?
C13 N2 Re1 N1 108.2(2) . . . . ?
C9 N2 Re1 N3 -161.3(3) . . . . ?
C13 N2 Re1 N3 28.15(19) . . . . ?
C14 N3 Re1 C25 -61.2(13) . . . . ?
C7 N3 Re1 C25 55.4(13) . . . . ?
C15 N3 Re1 C25 -180(100) . . . . ?
C14 N3 Re1 C26 48.93(19) . . . . ?
C7 N3 Re1 C26 165.51(19) . . . . ?
C15 N3 Re1 C26 -69.7(2) . . . . ?
C14 N3 Re1 C24 140.56(18) . . . . ?
C7 N3 Re1 C24 -102.86(19) . . . . ?
C15 N3 Re1 C24 21.9(2) . . . . ?
C14 N3 Re1 N1 -125.32(18) . . . . ?
C7 N3 Re1 N1 -8.74(17) . . . . ?
C15 N3 Re1 N1 116.1(2) . . . . ?
C14 N3 Re1 N2 -38.54(17) . . . . ?
C7 N3 Re1 N2 78.04(18) . . . . ?
C15 N3 Re1 N2 -157.2(2) . . . . ?
Br3 C29 Re2 C29 -144(69) . . . 3_566 ?
O11 C29 Re2 C29 153(69) . . . 3_566 ?
Br3 C29 Re2 C28 107(3) . . . 3_566 ?
O11 C29 Re2 C28 44(7) . . . 3_566 ?
Br3 C29 Re2 C28 -73(3) . . . . ?
O11 C29 Re2 C28 -136(7) . . . . ?
Br3 C29 Re2 C27 18(3) . . . 3_566 ?
O11 C29 Re2 C27 -45(7) . . . 3_566 ?
Br3 C29 Re2 C27 -162(3) . . . . ?
O11 C29 Re2 C27 135(7) . . . . ?
Br3 C29 Re2 Br1 16(3) . . . 3_566 ?
O11 C29 Re2 Br1 -47(7) . . . 3_566 ?
Br3 C29 Re2 Br1 -164(3) . . . . ?
O11 C29 Re2 Br1 133(7) . . . . ?
Br3 C29 Re2 Br2 108(3) . . . 3_566 ?
O11 C29 Re2 Br2 45(7) . . . 3_566 ?
Br3 C29 Re2 Br2 -72(3) . . . . ?
O11 C29 Re2 Br2 -135(7) . . . . ?
O11 C29 Re2 Br3 -63(6) . . . . ?
Br3 C29 Re2 Br3 180.000(4) . . . 3_566 ?
O11 C29 Re2 Br3 117(6) . . . 3_566 ?
Br2 C28 Re2 C29 53(7) . . . . ?
O12 C28 Re2 C29 61(9) . . . . ?
Br2 C28 Re2 C29 -127(7) . . . 3_566 ?
O12 C28 Re2 C29 -119(9) . . . 3_566 ?
Br2 C28 Re2 C28 177(100) . . . 3_566 ?
O12 C28 Re2 C28 -174(100) . . . 3_566 ?
Br2 C28 Re2 C27 -39(7) . . . 3_566 ?
O12 C28 Re2 C27 -30(9) . . . 3_566 ?
Br2 C28 Re2 C27 141(7) . . . . ?
O12 C28 Re2 C27 150(9) . . . . ?
Br2 C28 Re2 Br1 -38(7) . . . 3_566 ?
O12 C28 Re2 Br1 -30(9) . . . 3_566 ?
Br2 C28 Re2 Br1 142(7) . . . . ?
O12 C28 Re2 Br1 150(9) . . . . ?
Br2 C28 Re2 Br2 180.00(4) . . . 3_566 ?
O12 C28 Re2 Br2 -172(5) . . . 3_566 ?
O12 C28 Re2 Br2 8(5) . . . . ?
Br2 C28 Re2 Br3 48(7) . . . . ?
O12 C28 Re2 Br3 56(9) . . . . ?
Br2 C28 Re2 Br3 -132(7) . . . 3_566 ?
O12 C28 Re2 Br3 -124(9) . . . 3_566 ?
Br1 C27 Re2 C29 -104(6) . . . . ?
O10 C27 Re2 C29 -116(14) . . . . ?
Br1 C27 Re2 C29 76(6) . . . 3_566 ?
O10 C27 Re2 C29 64(14) . . . 3_566 ?
Br1 C27 Re2 C28 -13(6) . . . 3_566 ?
O10 C27 Re2 C28 -25(14) . . . 3_566 ?
Br1 C27 Re2 C28 167(6) . . . . ?
O10 C27 Re2 C28 155(14) . . . . ?
Br1 C27 Re2 C27 -67(100) . . . 3_566 ?
O10 C27 Re2 C27 -78(100) . . . 3_566 ?
Br1 C27 Re2 Br1 180.00(4) . . . 3_566 ?
O10 C27 Re2 Br1 168(9) . . . 3_566 ?
O10 C27 Re2 Br1 -12(9) . . . . ?
Br1 C27 Re2 Br2 -12(6) . . . 3_566 ?
O10 C27 Re2 Br2 -23(14) . . . 3_566 ?
Br1 C27 Re2 Br2 168(6) . . . . ?
O10 C27 Re2 Br2 157(14) . . . . ?
Br1 C27 Re2 Br3 -105(6) . . . . ?
O10 C27 Re2 Br3 -117(14) . . . . ?
Br1 C27 Re2 Br3 75(6) . . . 3_566 ?
O10 C27 Re2 Br3 63(14) . . . 3_566 ?
C27 O10 Br1 Re2 -6(4) . . . . ?
Re2 C27 Br1 O10 -175(4) . . . . ?
O10 C27 Br1 Re2 175(4) . . . . ?
C29 Re2 Br1 O10 87(6) . . . . ?
C29 Re2 Br1 O10 -93(6) 3_566 . . . ?
C28 Re2 Br1 O10 178(100) 3_566 . . . ?
C28 Re2 Br1 O10 -2(6) . . . . ?
C27 Re2 Br1 O10 -169(8) 3_566 . . . ?
C27 Re2 Br1 O10 11(8) . . . . ?
Br1 Re2 Br1 O10 165(100) 3_566 . . . ?
Br2 Re2 Br1 O10 179(100) 3_566 . . . ?
Br2 Re2 Br1 O10 -1(6) . . . . ?
Br3 Re2 Br1 O10 86(6) . . . . ?
Br3 Re2 Br1 O10 -94(6) 3_566 . . . ?
C29 Re2 Br1 C27 76(6) . . . . ?
C29 Re2 Br1 C27 -104(6) 3_566 . . . ?
C28 Re2 Br1 C27 167(6) 3_566 . . . ?
C28 Re2 Br1 C27 -13(6) . . . . ?
C27 Re2 Br1 C27 180.00(6) 3_566 . . . ?
Br1 Re2 Br1 C27 154(100) 3_566 . . . ?
Br2 Re2 Br1 C27 168(6) 3_566 . . . ?
Br2 Re2 Br1 C27 -12(6) . . . . ?
Br3 Re2 Br1 C27 75(6) . . . . ?
Br3 Re2 Br1 C27 -105(6) 3_566 . . . ?
C28 O12 Br2 Re2 19(12) . . . . ?
Re2 C28 Br2 O12 171(5) . . . . ?
O12 C28 Br2 Re2 -171(5) . . . . ?
C29 Re2 Br2 O12 -156(16) . . . . ?
C29 Re2 Br2 O12 24(16) 3_566 . . . ?
C28 Re2 Br2 O12 151(17) 3_566 . . . ?
C28 Re2 Br2 O12 -29(17) . . . . ?
C27 Re2 Br2 O12 113(16) 3_566 . . . ?
C27 Re2 Br2 O12 -67(16) . . . . ?
Br1 Re2 Br2 O12 113(16) 3_566 . . . ?
Br1 Re2 Br2 O12 -67(16) . . . . ?
Br2 Re2 Br2 O12 -75(100) 3_566 . . . ?
Br3 Re2 Br2 O12 -160(16) . . . . ?
Br3 Re2 Br2 O12 20(16) 3_566 . . . ?
C29 Re2 Br2 C28 -127(7) . . . . ?
C29 Re2 Br2 C28 53(7) 3_566 . . . ?
C28 Re2 Br2 C28 180.0(4) 3_566 . . . ?
C27 Re2 Br2 C28 141(7) 3_566 . . . ?
C27 Re2 Br2 C28 -39(7) . . . . ?
Br1 Re2 Br2 C28 142(7) 3_566 . . . ?
Br1 Re2 Br2 C28 -38(7) . . . . ?
Br2 Re2 Br2 C28 -47(100) 3_566 . . . ?
Br3 Re2 Br2 C28 -132(7) . . . . ?
Br3 Re2 Br2 C28 48(7) 3_566 . . . ?
O11 C29 Br3 Re2 159(3) . . . . ?
C29 Re2 Br3 C29 180.00(6) 3_566 . . . ?
C28 Re2 Br3 C29 -73(3) 3_566 . . . ?
C28 Re2 Br3 C29 107(3) . . . . ?
C27 Re2 Br3 C29 -162(3) 3_566 . . . ?
C27 Re2 Br3 C29 18(3) . . . . ?
Br1 Re2 Br3 C29 -164(3) 3_566 . . . ?
Br1 Re2 Br3 C29 16(3) . . . . ?
Br2 Re2 Br3 C29 -72(3) 3_566 . . . ?
Br2 Re2 Br3 C29 108(3) . . . . ?
Br3 Re2 Br3 C29 -57(100) 3_566 . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.323
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.135