# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010


data_global

_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
#TrackingRef '- cifcmp2.cif'

_audit_update_record             
;
2010-07-15 # Formatted by publCIF
;

#
#-------------------------------------------------------------------------
#2 Person making the deposition
#
_publ_contact_author             'Suescun, L.'
_publ_contact_author_email       leopoldo@fq.edu.uy
_journal_volume                  ?
_journal_page_first              ?
_journal_page_last               ?
_journal_year                    ?
_ccdc_journal_depnumber          ?
#
#-------------------------------------------------------------------------
#4 Chemical and physical data
#
# Note that the units for melting point are Kelvin
# The compound_id is the identifier for the compound in the published
# paper, eg. 4a, II, etc.
# Provide a brief description of any significant biological activity,
# eg. antimalarial activity
# If the compound exhibits polymorphism provide brief details,
# eg. monoclinic form, low-temperature phase, etc.
# For chemdiag leave blank - no longer necessary

_ccdc_compound_id                ?
_ccdc_biological_activity        ?
_ccdc_polymorph                  ?

_ccdc_chemdiag_type              ?
_ccdc_chemdiag_records           
;
?
;
#
#-------------------------------------------------------------------------
#5 Other data relating to the structure determination and refinement
#
# Record the radiation type if not X-rays, eg. neutron
# Record the temperature of the data collection (Kelvin)
# if not room-temperature
# Record R_squared if this is the only reliability factor given by
# your refinement program
# Describe briefly any disorder, eg. t-Butyl C31-33 disordered over
# two sites with occupancies 0.6 and 0.4
# Under ccdc_comments record any other important information

_ccdc_temp_data_collection       298
_ccdc_ls_R_squared               ?
_ccdc_disorder                   ?
_ccdc_comments                   
;
?
;
loop_
_publ_author_name
A.Cuevas
C.Kremer
L.Suescun
A.Mombru
F.Lloret
M.Julve
J.Faus
_publ_contact_author_name        'Suescun, L.'
#-------------------------------------------------------------------------
#6 Include your "standard" CIF file here
# It should contain the following data items:
# unit cell parameters and volume, z value, space group symbol,
# R-factor(s), atomic coordinates with standard deviations,
# occupancy factors, bond lengths and bond angles
# Other data items may be present but will not necessarily be
# included in the Cambridge Structural Database
#
# Do NOT include structure factors
#
#
#-------------------------------------------------------------------------
#SUBMISSION INFORMATION
#
# For a journal send the form to the address specified by the journal
#
# For a private communication to the CCDC send the form to the address
# deposit@ccdc.cam.ac.uk
#
# For up-to-date information on deposition procedures, check the website
# http://www.ccdc.cam.ac.uk/

data_cmp2
_database_code_depnum_ccdc_archive 'CCDC 784379'
#TrackingRef '- cifcmp2.cif'

_audit_creation_date             2004-09-06T14:58:11-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#-------------------------------------------------------#
# CHEMICAL INFORMATION
#-----------------------------------------------------#

_chemical_name_systematic        
;
\m-malonate-bis(2,9-dimethyl-1,10phenanthroline)cobalt(II)-
tetrabromorhenium(IV) -- acetonitrile (1/1)
;
_chemical_formula_moiety         'C31 H26 Br4 Co N4 O4 Re, C2 H3 N'
_chemical_formula_sum            'C33 H29 Br4 Co N5 O4 Re'
_chemical_formula_weight         1124.38

#-------------------------------------------------------#
# UNIT CELL INFORMATION
#------------------------------------------------------#

_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                   12.4658(19)
_cell_length_b                   12.6397(18)
_cell_length_c                   13.7550(19)
_cell_angle_alpha                80.144(12)
_cell_angle_beta                 63.065(10)
_cell_angle_gamma                69.742(12)
_cell_volume                     1812.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    24
_cell_measurement_theta_min      10.04
_cell_measurement_theta_max      14.79

#---------------------------------------------------------#
# CRYSTAL INFORMATION
#---------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    2.06
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_special_details           
;
?
;

#--------------------------------------------------------#
# ABSORPTION CORRECTION
#--------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.247
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'MSC/AFC Diffractometer Software, 1993'
_exptl_absorpt_correction_T_min  0.070
_exptl_absorpt_correction_T_max  0.6832

#--------------------------------------------------------#
# DATA COLLECTION
#-------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \q/2\q
_diffrn_standards_number         3
_diffrn_standards_interval_count 150
_diffrn_standards_decay_%        25
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_number            6674
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_reflns_number_total             6138
_reflns_number_gt                4625
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------#
# COMPUTER PROGRAMS USED
#---------------------------------------------------#
_computing_data_collection       'MSC/AFC Diffractometer Software, 1993'
_computing_cell_refinement       'MSC/AFC Diffractometer Software, 1993'
_computing_data_reduction        'MSC/AFC Diffractometer Software, 1993'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#-----------------------------------------------------#
# REFINEMENT INFORMATION
#----------------------------------------------------#

_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^)+(0.0905P)^2^+0.8298P] 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_number_reflns         6138
_refine_ls_number_parameters     433
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1366
_refine_ls_wR_factor_gt          0.1232
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.441
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.186

#------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS
#-------------------------------------------------------#

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 0 '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 0.006 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.80168(3) 0.77899(3) 0.79708(2) 0.03400(14) Uani 1 1 d . . .
Br4 Br 0.66733(9) 0.79231(8) 0.99784(7) 0.0496(2) Uani 1 1 d . . .
Br1 Br 1.00185(8) 0.73607(8) 0.81488(8) 0.0502(2) Uani 1 1 d . . .
Br2 Br 0.82747(10) 0.57490(7) 0.79684(8) 0.0520(3) Uani 1 1 d . . .
Br3 Br 0.90797(10) 0.79035(9) 0.59313(7) 0.0574(3) Uani 1 1 d . . .
O1 O 0.6379(6) 0.8184(5) 0.7779(5) 0.0441(14) Uani 1 1 d . . .
C1 C 0.5854(7) 0.9111(7) 0.7394(6) 0.0381(19) Uani 1 1 d . . .
O3 O 0.5039(6) 0.9142(5) 0.7092(5) 0.0451(14) Uani 1 1 d . . .
C2 C 0.6122(11) 1.0190(9) 0.7317(11) 0.075(4) Uani 1 1 d . . .
H2A H 0.629 1.0477 0.6578 0.09 Uiso 1 1 calc R . .
H2B H 0.5337 1.0713 0.7791 0.09 Uiso 1 1 calc R . .
C3 C 0.7135(8) 1.0298(7) 0.7557(6) 0.0371(18) Uani 1 1 d . . .
O2 O 0.7770(6) 0.9444(5) 0.7961(4) 0.0413(13) Uani 1 1 d . . .
O4 O 0.7285(7) 1.1211(5) 0.7416(6) 0.0631(19) Uani 1 1 d . . .
Co1 Co 0.43314(10) 0.78613(8) 0.72406(8) 0.0327(3) Uani 1 1 d . . .
N22 N 0.2720(6) 0.9009(5) 0.8410(5) 0.0346(14) Uani 1 1 d . . .
C210 C 0.2571(8) 0.9384(7) 0.9322(7) 0.0408(19) Uani 1 1 d . . .
C29 C 0.1615(9) 1.0380(8) 0.9817(7) 0.053(2) Uani 1 1 d . . .
H12 H 0.1522 1.0625 1.0459 0.064 Uiso 1 1 calc R . .
C28 C 0.0835(9) 1.0974(7) 0.9346(8) 0.055(2) Uani 1 1 d . . .
H13 H 0.0201 1.163 0.9673 0.066 Uiso 1 1 calc R . .
C27 C 0.0960(8) 1.0625(7) 0.8379(7) 0.045(2) Uani 1 1 d . . .
C26 C 0.0164(9) 1.1172(9) 0.7856(9) 0.065(3) Uani 1 1 d . . .
H15 H -0.0473 1.184 0.8145 0.078 Uiso 1 1 calc R . .
C25 C 0.0287(9) 1.0769(9) 0.6956(9) 0.063(3) Uani 1 1 d . . .
H16 H -0.026 1.1154 0.6636 0.075 Uiso 1 1 calc R . .
C24 C 0.1271(8) 0.9735(8) 0.6487(7) 0.048(2) Uani 1 1 d . . .
C23 C 0.1438(10) 0.9228(9) 0.5571(8) 0.058(3) Uani 1 1 d . . .
H18 H 0.0939 0.9592 0.5201 0.07 Uiso 1 1 calc R . .
C22 C 0.2307(11) 0.8232(9) 0.5230(8) 0.062(3) Uani 1 1 d . . .
H19 H 0.2382 0.7888 0.4647 0.075 Uiso 1 1 calc R . .
C21 C 0.3122(9) 0.7690(8) 0.5756(7) 0.045(2) Uani 1 1 d . . .
N21 N 0.3044(6) 0.8192(5) 0.6577(5) 0.0354(15) Uani 1 1 d . . .
C212 C 0.2107(7) 0.9157(7) 0.6966(6) 0.0360(18) Uani 1 1 d . . .
C211 C 0.1936(7) 0.9611(6) 0.7928(6) 0.0360(18) Uani 1 1 d . . .
C214 C 0.3474(9) 0.8746(8) 0.9812(7) 0.051(2) Uani 1 1 d . . .
H11A H 0.4064 0.8093 0.9385 0.077 Uiso 1 1 calc R . .
H11B H 0.3013 0.8514 1.0544 0.077 Uiso 1 1 calc R . .
H11C H 0.3924 0.9223 0.9822 0.077 Uiso 1 1 calc R . .
C213 C 0.4039(11) 0.6546(9) 0.5407(9) 0.070(3) Uani 1 1 d . . .
H11D H 0.4509 0.63 0.5841 0.105 Uiso 1 1 calc R . .
H11E H 0.461 0.6576 0.4652 0.105 Uiso 1 1 calc R . .
H11F H 0.3589 0.6027 0.5504 0.105 Uiso 1 1 calc R . .
N11 N 0.4610(6) 0.6235(5) 0.7897(5) 0.0354(15) Uani 1 1 d . . .
C11 C 0.3822(9) 0.5821(7) 0.8793(7) 0.046(2) Uani 1 1 d . . .
C12 C 0.4220(11) 0.4693(8) 0.9152(9) 0.062(3) Uani 1 1 d . . .
H22 H 0.3673 0.4421 0.9786 0.074 Uiso 1 1 calc R . .
C13 C 0.5391(11) 0.4018(8) 0.8571(9) 0.066(3) Uani 1 1 d . . .
H23 H 0.5649 0.3283 0.8816 0.079 Uiso 1 1 calc R . .
C14 C 0.6221(9) 0.4398(7) 0.7612(9) 0.054(2) Uani 1 1 d . . .
C15 C 0.7447(11) 0.3709(9) 0.6950(11) 0.074(3) Uani 1 1 d . . .
H25 H 0.7737 0.2964 0.7159 0.089 Uiso 1 1 calc R . .
C16 C 0.8192(10) 0.4129(9) 0.6020(11) 0.073(3) Uani 1 1 d . . .
H26 H 0.901 0.3681 0.5614 0.087 Uiso 1 1 calc R . .
C17 C 0.7756(9) 0.5239(9) 0.5647(9) 0.059(3) Uani 1 1 d . . .
C18 C 0.8454(10) 0.5698(11) 0.4639(9) 0.070(3) Uani 1 1 d . . .
H28 H 0.9258 0.5265 0.4183 0.084 Uiso 1 1 calc R . .
C19 C 0.7974(11) 0.6743(11) 0.4336(8) 0.068(3) Uani 1 1 d . . .
H29 H 0.8448 0.7028 0.3669 0.081 Uiso 1 1 calc R . .
C110 C 0.6754(10) 0.7432(9) 0.5007(7) 0.055(2) Uani 1 1 d . . .
N12 N 0.6075(7) 0.7027(6) 0.5979(5) 0.0431(17) Uani 1 1 d . . .
C111 C 0.6555(8) 0.5968(7) 0.6291(7) 0.041(2) Uani 1 1 d . . .
C112 C 0.5784(8) 0.5531(6) 0.7302(7) 0.0397(19) Uani 1 1 d . . .
C113 C 0.2511(9) 0.6526(9) 0.9410(8) 0.062(3) Uani 1 1 d . . .
H21A H 0.2381 0.7264 0.9079 0.093 Uiso 1 1 calc R . .
H21B H 0.2364 0.6585 1.0149 0.093 Uiso 1 1 calc R . .
H21C H 0.1935 0.6186 0.9402 0.093 Uiso 1 1 calc R . .
C114 C 0.6211(12) 0.8564(10) 0.4630(8) 0.079(4) Uani 1 1 d . . .
H21D H 0.5384 0.8909 0.5182 0.118 Uiso 1 1 calc R . .
H21E H 0.615 0.8502 0.3972 0.118 Uiso 1 1 calc R . .
H21F H 0.6745 0.9018 0.449 0.118 Uiso 1 1 calc R . .
C32 C 0.8648(18) 0.5883(15) 0.1311(14) 0.128(6) Uani 1 1 d U . .
H32A H 0.8648 0.5728 0.0651 0.193 Uiso 1 1 calc R . .
H32B H 0.9234 0.5256 0.1492 0.193 Uiso 1 1 calc R . .
H32C H 0.8894 0.6549 0.1206 0.193 Uiso 1 1 calc R . .
C31 C 0.745(2) 0.6049(19) 0.2148(17) 0.138(7) Uani 1 1 d U . .
N31 N 0.645(3) 0.641(4) 0.2804(16) 0.35(2) Uani 1 1 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
Re1 0.0377(2) 0.0279(2) 0.0376(2) -0.00386(13) -0.01469(14) -0.01167(14)
Br4 0.0536(6) 0.0518(6) 0.0413(5) -0.0037(4) -0.0139(4) -0.0209(5)
Br1 0.0408(5) 0.0471(5) 0.0644(6) -0.0034(4) -0.0250(4) -0.0108(4)
Br2 0.0643(6) 0.0308(5) 0.0625(6) -0.0064(4) -0.0258(5) -0.0153(4)
Br3 0.0620(6) 0.0631(7) 0.0390(5) -0.0080(4) -0.0109(4) -0.0212(5)
O1 0.052(4) 0.030(3) 0.055(3) -0.004(3) -0.027(3) -0.010(3)
C1 0.028(4) 0.035(5) 0.039(4) -0.018(3) -0.003(3) -0.003(4)
O3 0.048(4) 0.041(3) 0.060(4) -0.001(3) -0.027(3) -0.023(3)
C2 0.081(8) 0.041(6) 0.144(11) 0.019(6) -0.081(8) -0.029(6)
C3 0.036(4) 0.029(5) 0.045(4) -0.001(3) -0.014(4) -0.014(4)
O2 0.053(4) 0.033(3) 0.049(3) -0.004(2) -0.024(3) -0.021(3)
O4 0.089(5) 0.036(4) 0.098(5) 0.015(3) -0.062(4) -0.035(4)
Co1 0.0347(6) 0.0252(6) 0.0408(6) -0.0027(4) -0.0194(5) -0.0066(5)
N22 0.036(4) 0.027(4) 0.042(4) -0.007(3) -0.016(3) -0.008(3)
C210 0.038(5) 0.041(5) 0.044(4) -0.005(4) -0.012(4) -0.018(4)
C29 0.050(6) 0.053(6) 0.054(5) -0.018(4) -0.010(4) -0.021(5)
C28 0.050(6) 0.028(5) 0.067(6) -0.018(4) -0.010(5) -0.002(4)
C27 0.037(5) 0.027(5) 0.058(5) 0.001(4) -0.013(4) -0.005(4)
C26 0.038(5) 0.053(6) 0.073(7) 0.003(5) -0.014(5) 0.006(5)
C25 0.046(6) 0.052(6) 0.090(8) 0.022(6) -0.043(6) -0.007(5)
C24 0.043(5) 0.052(6) 0.054(5) 0.009(4) -0.023(4) -0.020(4)
C23 0.071(7) 0.060(7) 0.065(6) 0.016(5) -0.046(6) -0.030(6)
C22 0.093(8) 0.073(8) 0.059(6) 0.005(5) -0.053(6) -0.044(7)
C21 0.051(5) 0.049(6) 0.047(5) 0.002(4) -0.023(4) -0.026(4)
N21 0.038(4) 0.032(4) 0.040(3) -0.001(3) -0.020(3) -0.012(3)
C212 0.032(4) 0.037(5) 0.041(4) 0.010(3) -0.018(3) -0.015(4)
C211 0.030(4) 0.029(4) 0.049(5) 0.006(3) -0.015(4) -0.015(3)
C214 0.056(6) 0.054(6) 0.049(5) -0.016(4) -0.030(4) -0.006(5)
C213 0.087(8) 0.073(8) 0.069(7) -0.028(6) -0.040(6) -0.025(6)
N11 0.038(4) 0.024(3) 0.044(4) -0.002(3) -0.017(3) -0.010(3)
C11 0.055(6) 0.030(5) 0.054(5) -0.001(4) -0.022(4) -0.017(4)
C12 0.079(8) 0.040(6) 0.072(6) 0.017(5) -0.034(6) -0.028(6)
C13 0.079(8) 0.030(5) 0.099(8) 0.019(5) -0.053(7) -0.017(5)
C14 0.052(6) 0.031(5) 0.091(7) -0.011(5) -0.043(6) -0.005(4)
C15 0.069(8) 0.033(6) 0.133(11) -0.023(6) -0.055(8) -0.003(6)
C16 0.040(6) 0.044(6) 0.121(10) -0.047(6) -0.021(6) 0.006(5)
C17 0.038(5) 0.057(7) 0.076(7) -0.036(5) -0.016(5) -0.004(5)
C18 0.052(6) 0.079(9) 0.074(7) -0.047(6) -0.010(6) -0.016(6)
C19 0.066(7) 0.079(9) 0.052(6) -0.022(5) -0.001(5) -0.037(7)
C110 0.064(6) 0.072(7) 0.041(5) -0.007(4) -0.013(4) -0.042(6)
N12 0.047(4) 0.037(4) 0.044(4) -0.008(3) -0.016(3) -0.014(3)
C111 0.031(4) 0.036(5) 0.055(5) -0.026(4) -0.016(4) 0.000(4)
C112 0.043(5) 0.023(4) 0.059(5) -0.014(4) -0.025(4) -0.006(4)
C113 0.047(6) 0.063(7) 0.064(6) 0.004(5) -0.007(5) -0.029(5)
C114 0.109(10) 0.084(9) 0.046(6) 0.018(5) -0.025(6) -0.053(8)
C32 0.124(9) 0.124(9) 0.132(9) 0.009(7) -0.059(7) -0.030(7)
C31 0.145(11) 0.168(11) 0.119(9) -0.003(8) -0.077(8) -0.040(8)
N31 0.20(3) 0.77(7) 0.095(14) -0.05(2) -0.050(15) -0.17(3)

#----------------------------------------------------------------#
# MOLECULAR GEOMETRY
#-------------------------------------------------------------#

_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 2.004(5) . ?
Re1 O1 2.056(6) . ?
Re1 Br1 2.4803(10) . ?
Re1 Br2 2.4871(10) . ?
Re1 Br4 2.4965(10) . ?
Re1 Br3 2.5045(10) . ?
O1 C1 1.285(10) . ?
C1 O3 1.246(10) . ?
C1 C2 1.489(13) . ?
O3 Co1 2.039(5) . ?
C2 C3 1.496(12) . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C3 O4 1.202(10) . ?
C3 O2 1.304(9) . ?
Co1 N21 2.078(6) . ?
Co1 N11 2.077(6) . ?
Co1 N12 2.114(7) . ?
Co1 N22 2.140(6) . ?
N22 C210 1.328(10) . ?
N22 C211 1.369(10) . ?
C210 C29 1.411(13) . ?
C210 C214 1.499(12) . ?
C29 C28 1.352(14) . ?
C29 H12 0.93 . ?
C28 C27 1.398(13) . ?
C28 H13 0.93 . ?
C27 C211 1.420(11) . ?
C27 C26 1.408(13) . ?
C26 C25 1.343(15) . ?
C26 H15 0.93 . ?
C25 C24 1.445(14) . ?
C25 H16 0.93 . ?
C24 C23 1.410(13) . ?
C24 C212 1.409(11) . ?
C23 C22 1.332(14) . ?
C23 H18 0.93 . ?
C22 C21 1.428(12) . ?
C22 H19 0.93 . ?
C21 N21 1.338(10) . ?
C21 C213 1.491(14) . ?
N21 C212 1.346(10) . ?
C212 C211 1.429(11) . ?
C214 H11A 0.96 . ?
C214 H11B 0.96 . ?
C214 H11C 0.96 . ?
C213 H11D 0.96 . ?
C213 H11E 0.96 . ?
C213 H11F 0.96 . ?
N11 C11 1.340(11) . ?
N11 C112 1.365(10) . ?
C11 C12 1.419(12) . ?
C11 C113 1.476(13) . ?
C12 C13 1.346(15) . ?
C12 H22 0.93 . ?
C13 C14 1.390(15) . ?
C13 H23 0.93 . ?
C14 C112 1.411(12) . ?
C14 C15 1.419(15) . ?
C15 C16 1.347(17) . ?
C15 H25 0.93 . ?
C16 C17 1.416(15) . ?
C16 H26 0.93 . ?
C17 C18 1.414(15) . ?
C17 C111 1.413(12) . ?
C18 C19 1.329(15) . ?
C18 H28 0.93 . ?
C19 C110 1.418(15) . ?
C19 H29 0.93 . ?
C110 N12 1.343(11) . ?
C110 C114 1.472(15) . ?
N12 C111 1.348(11) . ?
C111 C112 1.434(12) . ?
C113 H21A 0.96 . ?
C113 H21B 0.96 . ?
C113 H21C 0.96 . ?
C114 H21D 0.96 . ?
C114 H21E 0.96 . ?
C114 H21F 0.96 . ?
C32 C31 1.38(2) . ?
C32 H32A 0.96 . ?
C32 H32B 0.96 . ?
C32 H32C 0.96 . ?
C31 N31 1.14(3) . ?

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 88.7(2) . . ?
O2 Re1 Br1 90.01(16) . . ?
O1 Re1 Br1 178.00(16) . . ?
O2 Re1 Br2 178.43(16) . . ?
O1 Re1 Br2 89.78(15) . . ?
Br1 Re1 Br2 91.53(4) . . ?
O2 Re1 Br4 87.58(16) . . ?
O1 Re1 Br4 87.31(16) . . ?
Br1 Re1 Br4 94.15(3) . . ?
Br2 Re1 Br4 92.61(4) . . ?
O2 Re1 Br3 87.09(16) . . ?
O1 Re1 Br3 85.28(16) . . ?
Br1 Re1 Br3 93.14(4) . . ?
Br2 Re1 Br3 92.52(4) . . ?
Br4 Re1 Br3 170.96(4) . . ?
C1 O1 Re1 126.9(5) . . ?
O3 C1 O1 119.5(8) . . ?
O3 C1 C2 116.5(8) . . ?
O1 C1 C2 124.0(8) . . ?
C1 O3 Co1 126.0(5) . . ?
C3 C2 C1 124.1(8) . . ?
C3 C2 H2A 106.3 . . ?
C1 C2 H2A 106.3 . . ?
C3 C2 H2B 106.3 . . ?
C1 C2 H2B 106.3 . . ?
H2A C2 H2B 106.4 . . ?
O4 C3 O2 122.3(8) . . ?
O4 C3 C2 117.2(8) . . ?
O2 C3 C2 120.5(7) . . ?
C3 O2 Re1 130.6(5) . . ?
O3 Co1 N21 115.3(2) . . ?
O3 Co1 N11 134.9(2) . . ?
N21 Co1 N11 109.8(3) . . ?
O3 Co1 N12 88.4(3) . . ?
N21 Co1 N12 103.7(3) . . ?
N11 Co1 N12 80.2(3) . . ?
O3 Co1 N22 79.6(2) . . ?
N21 Co1 N22 79.4(2) . . ?
N11 Co1 N22 110.2(2) . . ?
N12 Co1 N22 167.7(3) . . ?
C210 N22 C211 119.3(7) . . ?
C210 N22 Co1 129.8(6) . . ?
C211 N22 Co1 108.2(5) . . ?
N22 C210 C29 121.8(8) . . ?
N22 C210 C214 118.7(7) . . ?
C29 C210 C214 119.4(8) . . ?
C28 C29 C210 119.1(8) . . ?
C28 C29 H12 120.5 . . ?
C210 C29 H12 120.5 . . ?
C29 C28 C27 121.5(8) . . ?
C29 C28 H13 119.3 . . ?
C27 C28 H13 119.3 . . ?
C211 C27 C28 116.5(8) . . ?
C211 C27 C26 118.3(8) . . ?
C28 C27 C26 125.1(9) . . ?
C25 C26 C27 122.6(9) . . ?
C25 C26 H15 118.7 . . ?
C27 C26 H15 118.7 . . ?
C26 C25 C24 120.0(8) . . ?
C26 C25 H16 120 . . ?
C24 C25 H16 120 . . ?
C23 C24 C212 116.2(9) . . ?
C23 C24 C25 123.8(9) . . ?
C212 C24 C25 120.0(9) . . ?
C22 C23 C24 120.5(8) . . ?
C22 C23 H18 119.8 . . ?
C24 C23 H18 119.8 . . ?
C23 C22 C21 120.4(8) . . ?
C23 C22 H19 119.8 . . ?
C21 C22 H19 119.8 . . ?
N21 C21 C22 120.3(9) . . ?
N21 C21 C213 119.9(8) . . ?
C22 C21 C213 119.8(8) . . ?
C212 N21 C21 118.8(7) . . ?
C212 N21 Co1 110.7(5) . . ?
C21 N21 Co1 129.7(6) . . ?
N21 C212 C24 123.4(8) . . ?
N21 C212 C211 118.3(7) . . ?
C24 C212 C211 118.2(8) . . ?
N22 C211 C27 121.8(7) . . ?
N22 C211 C212 117.3(7) . . ?
C27 C211 C212 120.9(7) . . ?
C210 C214 H11A 109.5 . . ?
C210 C214 H11B 109.5 . . ?
H11A C214 H11B 109.5 . . ?
C210 C214 H11C 109.5 . . ?
H11A C214 H11C 109.5 . . ?
H11B C214 H11C 109.5 . . ?
C21 C213 H11D 109.5 . . ?
C21 C213 H11E 109.5 . . ?
H11D C213 H11E 109.5 . . ?
C21 C213 H11F 109.5 . . ?
H11D C213 H11F 109.5 . . ?
H11E C213 H11F 109.5 . . ?
C11 N11 C112 118.6(7) . . ?
C11 N11 Co1 129.2(6) . . ?
C112 N11 Co1 112.2(5) . . ?
N11 C11 C12 120.8(9) . . ?
N11 C11 C113 120.4(7) . . ?
C12 C11 C113 118.8(9) . . ?
C13 C12 C11 119.8(9) . . ?
C13 C12 H22 120.1 . . ?
C11 C12 H22 120.1 . . ?
C12 C13 C14 121.3(9) . . ?
C12 C13 H23 119.4 . . ?
C14 C13 H23 119.4 . . ?
C13 C14 C112 116.5(9) . . ?
C13 C14 C15 123.5(9) . . ?
C112 C14 C15 120.0(10) . . ?
C16 C15 C14 120.2(10) . . ?
C16 C15 H25 119.9 . . ?
C14 C15 H25 119.9 . . ?
C15 C16 C17 121.4(9) . . ?
C15 C16 H26 119.3 . . ?
C17 C16 H26 119.3 . . ?
C18 C17 C111 115.5(10) . . ?
C18 C17 C16 124.1(10) . . ?
C111 C17 C16 120.4(10) . . ?
C19 C18 C17 120.6(10) . . ?
C19 C18 H28 119.7 . . ?
C17 C18 H28 119.7 . . ?
C18 C19 C110 121.5(10) . . ?
C18 C19 H29 119.3 . . ?
C110 C19 H29 119.3 . . ?
N12 C110 C19 119.4(10) . . ?
N12 C110 C114 120.0(9) . . ?
C19 C110 C114 120.6(9) . . ?
C110 N12 C111 119.5(8) . . ?
C110 N12 Co1 129.4(6) . . ?
C111 N12 Co1 110.8(5) . . ?
N12 C111 C17 123.5(9) . . ?
N12 C111 C112 118.5(7) . . ?
C17 C111 C112 117.9(8) . . ?
N11 C112 C14 122.9(8) . . ?
N11 C112 C111 117.2(7) . . ?
C14 C112 C111 119.9(8) . . ?
C11 C113 H21A 109.5 . . ?
C11 C113 H21B 109.5 . . ?
H21A C113 H21B 109.5 . . ?
C11 C113 H21C 109.5 . . ?
H21A C113 H21C 109.5 . . ?
H21B C113 H21C 109.5 . . ?
C110 C114 H21D 109.5 . . ?
C110 C114 H21E 109.5 . . ?
H21D C114 H21E 109.5 . . ?
C110 C114 H21F 109.5 . . ?
H21D C114 H21F 109.5 . . ?
H21E C114 H21F 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N31 C31 C32 166(4) . . ?

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 Re1 O1 C1 21.9(6) . . . . ?
Br2 Re1 O1 C1 -157.9(6) . . . . ?
Br4 Re1 O1 C1 109.5(6) . . . . ?
Br3 Re1 O1 C1 -65.3(6) . . . . ?
Re1 O1 C1 O3 163.5(5) . . . . ?
Re1 O1 C1 C2 -18.8(12) . . . . ?
O1 C1 O3 Co1 4.6(10) . . . . ?
C2 C1 O3 Co1 -173.3(7) . . . . ?
O3 C1 C2 C3 -175.0(10) . . . . ?
O1 C1 C2 C3 7.2(17) . . . . ?
C1 C2 C3 O4 176.8(10) . . . . ?
C1 C2 C3 O2 -6.9(17) . . . . ?
O4 C3 O2 Re1 -164.2(6) . . . . ?
C2 C3 O2 Re1 19.7(12) . . . . ?
O1 Re1 O2 C3 -23.0(7) . . . . ?
Br1 Re1 O2 C3 155.4(7) . . . . ?
Br4 Re1 O2 C3 -110.4(7) . . . . ?
Br3 Re1 O2 C3 62.3(7) . . . . ?
C1 O3 Co1 N21 -177.2(6) . . . . ?
C1 O3 Co1 N11 1.7(8) . . . . ?
C1 O3 Co1 N12 -72.8(7) . . . . ?
C1 O3 Co1 N22 109.8(7) . . . . ?
O3 Co1 N22 C210 -63.1(7) . . . . ?
N21 Co1 N22 C210 178.4(7) . . . . ?
N11 Co1 N22 C210 71.0(7) . . . . ?
N12 Co1 N22 C210 -75.5(14) . . . . ?
O3 Co1 N22 C211 97.8(5) . . . . ?
N21 Co1 N22 C211 -20.7(5) . . . . ?
N11 Co1 N22 C211 -128.1(5) . . . . ?
N12 Co1 N22 C211 85.4(13) . . . . ?
C211 N22 C210 C29 0.9(12) . . . . ?
Co1 N22 C210 C29 160.0(6) . . . . ?
C211 N22 C210 C214 -177.1(7) . . . . ?
Co1 N22 C210 C214 -18.0(11) . . . . ?
N22 C210 C29 C28 -0.6(14) . . . . ?
C214 C210 C29 C28 177.4(9) . . . . ?
C210 C29 C28 C27 -0.3(14) . . . . ?
C29 C28 C27 C211 0.7(14) . . . . ?
C29 C28 C27 C26 177.7(10) . . . . ?
C211 C27 C26 C25 0.4(15) . . . . ?
C28 C27 C26 C25 -176.5(10) . . . . ?
C27 C26 C25 C24 -0.2(16) . . . . ?
C26 C25 C24 C23 177.4(10) . . . . ?
C26 C25 C24 C212 -0.6(15) . . . . ?
C212 C24 C23 C22 3.1(14) . . . . ?
C25 C24 C23 C22 -175.0(10) . . . . ?
C24 C23 C22 C21 -3.1(15) . . . . ?
C23 C22 C21 N21 -1.8(15) . . . . ?
C23 C22 C21 C213 176.5(10) . . . . ?
C22 C21 N21 C212 6.5(12) . . . . ?
C213 C21 N21 C212 -171.8(8) . . . . ?
C22 C21 N21 Co1 -162.6(7) . . . . ?
C213 C21 N21 Co1 19.1(12) . . . . ?
O3 Co1 N21 C212 -53.0(6) . . . . ?
N11 Co1 N21 C212 127.9(5) . . . . ?
N12 Co1 N21 C212 -147.7(5) . . . . ?
N22 Co1 N21 C212 20.1(5) . . . . ?
O3 Co1 N21 C21 116.8(7) . . . . ?
N11 Co1 N21 C21 -62.3(7) . . . . ?
N12 Co1 N21 C21 22.1(8) . . . . ?
N22 Co1 N21 C21 -170.1(7) . . . . ?
C21 N21 C212 C24 -6.6(12) . . . . ?
Co1 N21 C212 C24 164.5(7) . . . . ?
C21 N21 C212 C211 172.3(7) . . . . ?
Co1 N21 C212 C211 -16.6(8) . . . . ?
C23 C24 C212 N21 1.8(12) . . . . ?
C25 C24 C212 N21 180.0(8) . . . . ?
C23 C24 C212 C211 -177.1(8) . . . . ?
C25 C24 C212 C211 1.0(12) . . . . ?
C210 N22 C211 C27 -0.4(11) . . . . ?
Co1 N22 C211 C27 -163.6(6) . . . . ?
C210 N22 C211 C212 -178.1(7) . . . . ?
Co1 N22 C211 C212 18.6(8) . . . . ?
C28 C27 C211 N22 -0.4(12) . . . . ?
C26 C27 C211 N22 -177.6(8) . . . . ?
C28 C27 C211 C212 177.3(8) . . . . ?
C26 C27 C211 C212 0.1(12) . . . . ?
N21 C212 C211 N22 -2.0(10) . . . . ?
C24 C212 C211 N22 177.0(7) . . . . ?
N21 C212 C211 C27 -179.8(7) . . . . ?
C24 C212 C211 C27 -0.8(11) . . . . ?
O3 Co1 N11 C11 110.1(7) . . . . ?
N21 Co1 N11 C11 -71.0(7) . . . . ?
N12 Co1 N11 C11 -172.2(8) . . . . ?
N22 Co1 N11 C11 14.7(8) . . . . ?
O3 Co1 N11 C112 -69.2(6) . . . . ?
N21 Co1 N11 C112 109.7(5) . . . . ?
N12 Co1 N11 C112 8.5(5) . . . . ?
N22 Co1 N11 C112 -164.6(5) . . . . ?
C112 N11 C11 C12 3.4(12) . . . . ?
Co1 N11 C11 C12 -175.8(7) . . . . ?
C112 N11 C11 C113 -175.0(8) . . . . ?
Co1 N11 C11 C113 5.7(12) . . . . ?
N11 C11 C12 C13 -1.8(15) . . . . ?
C113 C11 C12 C13 176.7(10) . . . . ?
C11 C12 C13 C14 -0.9(17) . . . . ?
C12 C13 C14 C112 1.8(15) . . . . ?
C12 C13 C14 C15 -177.6(10) . . . . ?
C13 C14 C15 C16 178.8(11) . . . . ?
C112 C14 C15 C16 -0.6(15) . . . . ?
C14 C15 C16 C17 -3.5(17) . . . . ?
C15 C16 C17 C18 -174.9(11) . . . . ?
C15 C16 C17 C111 5.2(16) . . . . ?
C111 C17 C18 C19 -1.1(14) . . . . ?
C16 C17 C18 C19 178.9(10) . . . . ?
C17 C18 C19 C110 0.1(16) . . . . ?
C18 C19 C110 N12 1.1(15) . . . . ?
C18 C19 C110 C114 -176.6(10) . . . . ?
C19 C110 N12 C111 -1.1(13) . . . . ?
C114 C110 N12 C111 176.6(9) . . . . ?
C19 C110 N12 Co1 173.1(7) . . . . ?
C114 C110 N12 Co1 -9.2(13) . . . . ?
O3 Co1 N12 C110 -47.6(8) . . . . ?
N21 Co1 N12 C110 68.1(8) . . . . ?
N11 Co1 N12 C110 176.3(8) . . . . ?
N22 Co1 N12 C110 -35.4(16) . . . . ?
O3 Co1 N12 C111 127.0(6) . . . . ?
N21 Co1 N12 C111 -117.3(6) . . . . ?
N11 Co1 N12 C111 -9.1(5) . . . . ?
N22 Co1 N12 C111 139.2(10) . . . . ?
C110 N12 C111 C17 0.0(13) . . . . ?
Co1 N12 C111 C17 -175.2(7) . . . . ?
C110 N12 C111 C112 -176.3(8) . . . . ?
Co1 N12 C111 C112 8.5(9) . . . . ?
C18 C17 C111 N12 1.1(13) . . . . ?
C16 C17 C111 N12 -179.0(9) . . . . ?
C18 C17 C111 C112 177.5(8) . . . . ?
C16 C17 C111 C112 -2.6(13) . . . . ?
C11 N11 C112 C14 -2.5(12) . . . . ?
Co1 N11 C112 C14 176.9(6) . . . . ?
C11 N11 C112 C111 173.9(7) . . . . ?
Co1 N11 C112 C111 -6.8(9) . . . . ?
C13 C14 C112 N11 -0.1(13) . . . . ?
C15 C14 C112 N11 179.3(8) . . . . ?
C13 C14 C112 C111 -176.4(9) . . . . ?
C15 C14 C112 C111 3.1(13) . . . . ?
N12 C111 C112 N11 -1.3(11) . . . . ?
C17 C111 C112 N11 -177.9(7) . . . . ?
N12 C111 C112 C14 175.2(8) . . . . ?
C17 C111 C112 C14 -1.4(12) . . . . ?
_chemical_name_common            
;
mu-malonate-bis(2,9-dimethyl-1,10phenanthroline)cobalt(ii)-
tetrabromorhenium(IV) -- acetonitrile (1/1)
;

# end of cmp1

# Attachment '- cifcmp5.cif'

#1 Global data block identification for start of deposition

#data_global
#TrackingRef '- cifcmp5.cif'

data_cmp5
_database_code_depnum_ccdc_archive 'CCDC 784380'
#TrackingRef '- cifcmp5.cif'

_audit_creation_date             2004-09-07T19:02:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------------------------------------------------#
# CHEMICAL INFORMATION
#------------------------------------------------------------#

_chemical_name_systematic        
;
\m-malonate-bis(1,10phenanthroline)copper(II)-tetrabromorhenium(IV) - water
(1/0.25)
;
_chemical_formula_moiety         'C27 H18 Br4 Cu N4 O4 Re, 0.25(H2 O)'
_chemical_formula_sum            'C27 H18.50 Br4 Cu N4 O4.25 Re'
_chemical_formula_weight         1036.34

#--------------------------------------------------------#
# UNIT CELL INFORMATION
#-----------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'

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

_cell_length_a                   12.602(3)
_cell_length_b                   14.201(13)
_cell_length_c                   16.0894(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.104(12)
_cell_angle_gamma                90
_cell_volume                     2872(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    20
_cell_measurement_theta_min      15.40
_cell_measurement_theta_max      18.22

#----------------------------------------------------------#
# CRYSTAL INFORMATION
#------------------------------------------------------------#

_exptl_crystal_description       'irregular block'
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    2.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1948
_exptl_special_details           
;
?
;

#--------------------------------------------------------------#
# ABSORPTION CORRECTION
#--------------------------------------------------------#

_exptl_absorpt_coefficient_mu    10.56
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'MSC/AFC Diffractometer Software, 1993'
_exptl_absorpt_correction_T_min  0.093
_exptl_absorpt_correction_T_max  0.149

#-------------------------------------------------------#
# DATA COLLECTION
#----------------------------------------------------------#

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku AFC-7S'
_diffrn_measurement_method       \q/2\q
_diffrn_standards_number         3
_diffrn_standards_interval_count 150
_diffrn_standards_decay_%        7
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_number            8083
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_reflns_number_total             6608
_reflns_number_gt                4465
_reflns_threshold_expression     >2sigma(I)

#--------------------------------------------------------#
# COMPUTER PROGRAMS USED
#------------------------------------------------------#

_computing_data_collection       'MSC/AFC Diffractometer Software, 1993'
_computing_cell_refinement       'MSC/AFC Diffractometer Software, 1993'
_computing_data_reduction        'MSC/AFC Diffractometer Software, 1993'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#---------------------------------------------------
# REFINEMENT INFORMATION
#--------------------------------------------------

_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^)+(0.0793P)^2^+2.8569P] 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_number_reflns         6608
_refine_ls_number_parameters     374
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.139
_refine_ls_wR_factor_gt          0.1216
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.124
_refine_diff_density_min         -1.969
_refine_diff_density_rms         0.199

#------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS
#-------------------------------------------------------------#

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 0 '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'
Cu Cu 0.3201 1.2651 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.46137(2) 0.44669(3) 0.256906(19) 0.03770(12) Uani 1 1 d . . .
Br2 Br 0.38613(7) 0.28613(7) 0.23186(6) 0.0563(3) Uani 1 1 d . . .
Br4 Br 0.47936(10) 0.41382(8) 0.40999(6) 0.0644(3) Uani 1 1 d . . .
Br3 Br 0.43154(11) 0.48652(11) 0.10633(6) 0.0786(4) Uani 1 1 d . . .
Br1 Br 0.64581(7) 0.39526(9) 0.24092(8) 0.0741(4) Uani 1 1 d . . .
O1 O 0.3115(4) 0.4995(4) 0.2707(3) 0.0358(12) Uani 1 1 d . . .
O2 O 0.5124(4) 0.5811(5) 0.2794(4) 0.0448(14) Uani 1 1 d . . .
Cu1 Cu 0.07663(7) 0.51986(7) 0.24128(5) 0.0355(2) Uani 1 1 d . . .
O3 O 0.1931(4) 0.5979(4) 0.3122(3) 0.0377(12) Uani 1 1 d . . .
O4 O 0.5218(5) 0.7161(4) 0.3459(4) 0.0483(14) Uani 1 1 d . . .
N11 N 0.1044(5) 0.4323(5) 0.1445(4) 0.0353(14) Uani 1 1 d . . .
C1 C 0.2854(5) 0.5720(6) 0.3124(4) 0.0325(16) Uani 1 1 d . . .
N12 N 0.0849(5) 0.6176(5) 0.1530(4) 0.0376(15) Uani 1 1 d . . .
N22 N 0.0742(5) 0.4249(5) 0.3304(4) 0.0355(14) Uani 1 1 d . . .
C3 C 0.4740(5) 0.6445(6) 0.3280(4) 0.0341(16) Uani 1 1 d . . .
C2 C 0.3689(6) 0.6252(6) 0.3643(4) 0.0349(16) Uani 1 1 d . . .
H2A H 0.3835 0.5907 0.4159 0.042 Uiso 1 1 calc R . .
H2B H 0.3386 0.6853 0.3788 0.042 Uiso 1 1 calc R . .
N21 N -0.0672(5) 0.5593(5) 0.2887(4) 0.0325(13) Uani 1 1 d . . .
C211 C -0.0104(6) 0.4327(5) 0.3782(4) 0.0319(15) Uani 1 1 d . . .
C212 C -0.0863(5) 0.5051(6) 0.3552(4) 0.0327(16) Uani 1 1 d . . .
C111 C 0.1129(6) 0.5810(6) 0.0790(4) 0.0359(17) Uani 1 1 d . . .
C24 C -0.1760(6) 0.5157(7) 0.4014(5) 0.0406(19) Uani 1 1 d . . .
C112 C 0.1231(5) 0.4810(6) 0.0751(4) 0.0352(16) Uani 1 1 d . . .
C15 C 0.1703(7) 0.4990(7) -0.0689(5) 0.049(2) Uani 1 1 d . . .
H15 H 0.1897 0.4723 -0.1184 0.058 Uiso 1 1 calc R . .
C17 C 0.1294(6) 0.6379(6) 0.0099(5) 0.0378(18) Uani 1 1 d . . .
C14 C 0.1513(6) 0.4382(6) 0.0002(5) 0.0383(18) Uani 1 1 d . . .
C210 C 0.1480(7) 0.3602(6) 0.3529(5) 0.045(2) Uani 1 1 d . . .
H210 H 0.2061 0.3541 0.3207 0.054 Uiso 1 1 calc R . .
C29 C 0.1426(7) 0.3023(7) 0.4209(6) 0.052(2) Uani 1 1 d . . .
H29 H 0.1962 0.2587 0.4341 0.063 Uiso 1 1 calc R . .
C11 C 0.1096(6) 0.3388(7) 0.1413(5) 0.0437(19) Uani 1 1 d . . .
H11 H 0.0964 0.3041 0.1885 0.052 Uiso 1 1 calc R . .
C12 C 0.1345(6) 0.2907(7) 0.0685(5) 0.048(2) Uani 1 1 d . . .
H12 H 0.1368 0.2253 0.0678 0.058 Uiso 1 1 calc R . .
C27 C -0.0214(6) 0.3761(6) 0.4483(5) 0.0393(18) Uani 1 1 d . . .
C18 C 0.1134(6) 0.7337(7) 0.0178(6) 0.049(2) Uani 1 1 d . . .
H18 H 0.1198 0.7728 -0.0279 0.059 Uiso 1 1 calc R . .
C13 C 0.1551(6) 0.3409(7) -0.0007(5) 0.050(2) Uani 1 1 d . . .
H13 H 0.1718 0.3095 -0.0488 0.060 Uiso 1 1 calc R . .
C110 C 0.0752(6) 0.7098(6) 0.1604(5) 0.0439(19) Uani 1 1 d . . .
H110 H 0.0597 0.7348 0.2116 0.053 Uiso 1 1 calc R . .
C28 C 0.0566(7) 0.3094(6) 0.4697(5) 0.0445(19) Uani 1 1 d . . .
H28 H 0.0512 0.2704 0.5156 0.053 Uiso 1 1 calc R . .
C21 C -0.1379(6) 0.6249(7) 0.2677(5) 0.0422(19) Uani 1 1 d . . .
H21 H -0.1268 0.6622 0.2217 0.051 Uiso 1 1 calc R . .
C19 C 0.0878(7) 0.7721(7) 0.0927(6) 0.052(2) Uani 1 1 d . . .
H19 H 0.0791 0.8367 0.0987 0.063 Uiso 1 1 calc R . .
C25 C -0.1866(7) 0.4555(8) 0.4726(5) 0.053(2) Uani 1 1 d . . .
H25 H -0.2459 0.4623 0.5033 0.063 Uiso 1 1 calc R . .
C26 C -0.1148(7) 0.3910(7) 0.4955(5) 0.051(2) Uani 1 1 d . . .
H26 H -0.1238 0.3544 0.5424 0.062 Uiso 1 1 calc R . .
C16 C 0.1608(7) 0.5936(8) -0.0641(5) 0.048(2) Uani 1 1 d . . .
H16 H 0.1749 0.6304 -0.1098 0.058 Uiso 1 1 calc R . .
C23 C -0.2482(6) 0.5866(8) 0.3769(6) 0.051(2) Uani 1 1 d . . .
H23 H -0.3088 0.5960 0.4056 0.061 Uiso 1 1 calc R . .
C22 C -0.2288(6) 0.6416(7) 0.3106(6) 0.047(2) Uani 1 1 d . . .
H22 H -0.2755 0.6899 0.2940 0.056 Uiso 1 1 calc R . .
O1W O 0.336(2) 0.684(2) 0.1517(17) 0.064(7) Uiso 0.25 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 0.03381(16) 0.0417(2) 0.03855(18) -0.01708(15) 0.00966(11) -0.00336(14)
Br2 0.0495(4) 0.0457(5) 0.0756(6) -0.0278(5) 0.0165(4) -0.0073(4)
Br4 0.0962(7) 0.0522(6) 0.0432(5) -0.0050(4) -0.0053(5) 0.0233(6)
Br3 0.1050(9) 0.0978(10) 0.0346(5) -0.0092(6) 0.0152(5) -0.0312(8)
Br1 0.0379(4) 0.0749(8) 0.1117(9) -0.0527(7) 0.0202(5) -0.0026(4)
O1 0.034(2) 0.031(3) 0.043(3) -0.013(2) 0.009(2) 0.001(2)
O2 0.036(3) 0.052(4) 0.047(3) -0.014(3) 0.013(2) -0.007(3)
Cu1 0.0413(5) 0.0373(5) 0.0293(4) 0.0046(4) 0.0126(4) 0.0002(4)
O3 0.033(2) 0.038(3) 0.042(3) -0.003(3) 0.005(2) 0.002(2)
O4 0.051(3) 0.036(3) 0.060(4) -0.009(3) 0.017(3) -0.016(3)
N11 0.035(3) 0.037(4) 0.034(3) 0.004(3) 0.009(2) 0.005(3)
C1 0.033(3) 0.034(4) 0.031(3) 0.005(3) 0.005(3) -0.006(3)
N12 0.040(3) 0.040(4) 0.034(3) 0.002(3) 0.010(3) -0.001(3)
N22 0.040(3) 0.038(4) 0.029(3) 0.002(3) 0.007(2) -0.001(3)
C3 0.036(4) 0.038(5) 0.029(3) 0.004(3) 0.007(3) -0.002(3)
C2 0.041(4) 0.031(4) 0.034(4) -0.005(3) 0.014(3) 0.004(3)
N21 0.034(3) 0.036(4) 0.028(3) 0.002(3) 0.005(2) -0.003(3)
C211 0.035(3) 0.031(4) 0.030(3) -0.001(3) 0.005(3) -0.008(3)
C212 0.026(3) 0.045(5) 0.027(3) -0.002(3) 0.003(3) -0.010(3)
C111 0.035(4) 0.044(5) 0.029(3) 0.001(3) 0.000(3) -0.003(3)
C24 0.032(4) 0.056(5) 0.036(4) -0.001(4) 0.012(3) -0.013(4)
C112 0.030(3) 0.044(5) 0.031(4) 0.002(3) 0.000(3) -0.004(3)
C15 0.055(5) 0.065(7) 0.027(4) -0.005(4) 0.008(3) -0.006(5)
C17 0.037(4) 0.046(5) 0.031(4) 0.012(3) 0.005(3) -0.001(3)
C14 0.034(4) 0.046(5) 0.034(4) -0.008(4) 0.004(3) 0.003(3)
C210 0.052(5) 0.039(5) 0.046(4) 0.010(4) 0.009(4) 0.000(4)
C29 0.063(5) 0.039(5) 0.053(5) 0.010(4) -0.003(4) 0.005(4)
C11 0.039(4) 0.047(5) 0.044(4) 0.010(4) 0.002(3) 0.000(4)
C12 0.049(4) 0.040(5) 0.056(5) -0.009(4) 0.000(4) 0.011(4)
C27 0.051(4) 0.038(5) 0.030(4) 0.006(3) 0.007(3) -0.010(4)
C18 0.043(4) 0.055(6) 0.051(5) 0.023(5) 0.009(4) -0.003(4)
C13 0.048(4) 0.061(6) 0.042(4) -0.012(4) 0.003(4) 0.019(4)
C110 0.047(4) 0.038(5) 0.048(5) -0.001(4) 0.013(3) -0.001(4)
C28 0.060(5) 0.034(5) 0.039(4) 0.008(4) -0.001(4) -0.004(4)
C21 0.040(4) 0.046(5) 0.040(4) 0.005(4) -0.002(3) 0.001(4)
C19 0.057(5) 0.042(5) 0.059(5) 0.007(5) 0.008(4) -0.004(4)
C25 0.050(5) 0.069(7) 0.042(4) -0.001(5) 0.026(4) -0.006(5)
C26 0.065(5) 0.058(6) 0.033(4) 0.012(4) 0.016(4) -0.015(5)
C16 0.053(5) 0.064(7) 0.030(4) 0.005(4) 0.015(3) -0.009(4)
C23 0.030(4) 0.070(7) 0.055(5) -0.021(5) 0.009(3) -0.003(4)
C22 0.035(4) 0.051(6) 0.054(5) -0.008(4) 0.001(3) 0.001(4)

#-----------------------------------------------------------------#
# MOLECULAR GEOMETRY
#-------------------------------------------------------------#

_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 2.038(6) . ?
Re1 O1 2.059(5) . ?
Re1 Br1 2.4673(11) . ?
Re1 Br3 2.490(3) . ?
Re1 Br2 2.491(2) . ?
Re1 Br4 2.501(3) . ?
O1 C1 1.284(9) . ?
O2 C3 1.308(9) . ?
Cu1 N22 1.970(6) . ?
Cu1 N12 1.994(7) . ?
Cu1 N11 2.042(7) . ?
Cu1 N21 2.093(6) . ?
Cu1 O3 2.109(5) . ?
O3 C1 1.220(9) . ?
O4 C3 1.206(10) . ?
N11 C11 1.330(11) . ?
N11 C112 1.349(10) . ?
C1 C2 1.500(10) . ?
N12 C110 1.322(11) . ?
N12 C111 1.368(10) . ?
N22 C210 1.338(11) . ?
N22 C211 1.363(9) . ?
C3 C2 1.510(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
N21 C21 1.316(10) . ?
N21 C212 1.354(9) . ?
C211 C27 1.401(10) . ?
C211 C212 1.434(11) . ?
C212 C24 1.404(9) . ?
C111 C17 1.402(10) . ?
C111 C112 1.428(13) . ?
C24 C23 1.394(14) . ?
C24 C25 1.444(12) . ?
C112 C14 1.417(11) . ?
C15 C16 1.351(15) . ?
C15 C14 1.442(12) . ?
C15 H15 0.9300 . ?
C17 C18 1.382(14) . ?
C17 C16 1.428(12) . ?
C14 C13 1.383(13) . ?
C210 C29 1.375(12) . ?
C210 H210 0.9300 . ?
C29 C28 1.386(12) . ?
C29 H29 0.9300 . ?
C11 C12 1.410(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.363(13) . ?
C12 H12 0.9300 . ?
C27 C28 1.390(12) . ?
C27 C26 1.460(11) . ?
C18 C19 1.382(13) . ?
C18 H18 0.9300 . ?
C13 H13 0.9300 . ?
C110 C19 1.421(12) . ?
C110 H110 0.9300 . ?
C28 H28 0.9300 . ?
C21 C22 1.400(11) . ?
C21 H21 0.9300 . ?
C19 H19 0.9300 . ?
C25 C26 1.322(14) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C16 H16 0.9300 . ?
C23 C22 1.359(13) . ?
C23 H23 0.9300 . ?
C22 H22 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Re1 O1 85.4(2) . . ?
O2 Re1 Br1 90.46(15) . . ?
O1 Re1 Br1 175.85(15) . . ?
O2 Re1 Br3 89.09(17) . . ?
O1 Re1 Br3 86.94(15) . . ?
Br1 Re1 Br3 92.50(5) . . ?
O2 Re1 Br2 175.92(15) . . ?
O1 Re1 Br2 90.52(15) . . ?
Br1 Re1 Br2 93.60(5) . . ?
Br3 Re1 Br2 91.22(5) . . ?
O2 Re1 Br4 89.68(17) . . ?
O1 Re1 Br4 88.89(15) . . ?
Br1 Re1 Br4 91.59(5) . . ?
Br3 Re1 Br4 175.74(4) . . ?
Br2 Re1 Br4 89.72(4) . . ?
C1 O1 Re1 128.3(5) . . ?
C3 O2 Re1 128.7(5) . . ?
N22 Cu1 N12 177.6(3) . . ?
N22 Cu1 N11 98.7(3) . . ?
N12 Cu1 N11 82.0(3) . . ?
N22 Cu1 N21 81.9(3) . . ?
N12 Cu1 N21 99.5(3) . . ?
N11 Cu1 N21 129.9(2) . . ?
N22 Cu1 O3 90.7(2) . . ?
N12 Cu1 O3 87.1(2) . . ?
N11 Cu1 O3 125.6(2) . . ?
N21 Cu1 O3 104.4(2) . . ?
C1 O3 Cu1 117.9(5) . . ?
C11 N11 C112 117.9(7) . . ?
C11 N11 Cu1 130.5(6) . . ?
C112 N11 Cu1 111.6(6) . . ?
O3 C1 O1 121.4(7) . . ?
O3 C1 C2 118.7(7) . . ?
O1 C1 C2 120.0(6) . . ?
C110 N12 C111 119.1(7) . . ?
C110 N12 Cu1 128.0(6) . . ?
C111 N12 Cu1 112.7(6) . . ?
C210 N22 C211 117.4(7) . . ?
C210 N22 Cu1 128.3(5) . . ?
C211 N22 Cu1 114.1(5) . . ?
O4 C3 O2 121.5(7) . . ?
O4 C3 C2 119.8(7) . . ?
O2 C3 C2 118.6(7) . . ?
C1 C2 C3 118.4(6) . . ?
C1 C2 H2A 107.7 . . ?
C3 C2 H2A 107.7 . . ?
C1 C2 H2B 107.7 . . ?
C3 C2 H2B 107.7 . . ?
H2A C2 H2B 107.1 . . ?
C21 N21 C212 116.7(7) . . ?
C21 N21 Cu1 133.2(5) . . ?
C212 N21 Cu1 110.1(5) . . ?
N22 C211 C27 122.3(7) . . ?
N22 C211 C212 116.6(6) . . ?
C27 C211 C212 121.1(7) . . ?
N21 C212 C24 123.5(7) . . ?
N21 C212 C211 117.3(6) . . ?
C24 C212 C211 119.2(7) . . ?
N12 C111 C17 122.2(8) . . ?
N12 C111 C112 116.5(7) . . ?
C17 C111 C112 121.3(7) . . ?
C23 C24 C212 117.5(8) . . ?
C23 C24 C25 123.8(7) . . ?
C212 C24 C25 118.7(8) . . ?
N11 C112 C14 123.6(8) . . ?
N11 C112 C111 116.9(7) . . ?
C14 C112 C111 119.6(7) . . ?
C16 C15 C14 122.0(8) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C18 C17 C111 117.6(8) . . ?
C18 C17 C16 124.2(8) . . ?
C111 C17 C16 118.2(8) . . ?
C13 C14 C112 116.7(8) . . ?
C13 C14 C15 125.6(8) . . ?
C112 C14 C15 117.7(8) . . ?
N22 C210 C29 123.5(8) . . ?
N22 C210 H210 118.2 . . ?
C29 C210 H210 118.2 . . ?
C210 C29 C28 119.5(8) . . ?
C210 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
N11 C11 C12 122.0(8) . . ?
N11 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C13 C12 C11 119.5(9) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C28 C27 C211 118.8(7) . . ?
C28 C27 C26 123.5(8) . . ?
C211 C27 C26 117.7(8) . . ?
C19 C18 C17 120.9(8) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C12 C13 C14 120.3(8) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
N12 C110 C19 122.1(8) . . ?
N12 C110 H110 119.0 . . ?
C19 C110 H110 119.0 . . ?
C29 C28 C27 118.5(8) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
N21 C21 C22 123.8(8) . . ?
N21 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
C18 C19 C110 118.0(9) . . ?
C18 C19 H19 121.0 . . ?
C110 C19 H19 121.0 . . ?
C26 C25 C24 122.1(8) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C25 C26 C27 121.1(8) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C15 C16 C17 121.2(8) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C22 C23 C24 119.1(8) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C22 C21 119.2(8) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?

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 Re1 O1 C1 -25.7(6) . . . . ?
Br3 Re1 O1 C1 -115.0(6) . . . . ?
Br2 Re1 O1 C1 153.8(6) . . . . ?
Br4 Re1 O1 C1 64.1(6) . . . . ?
O1 Re1 O2 C3 33.7(6) . . . . ?
Br1 Re1 O2 C3 -146.8(6) . . . . ?
Br3 Re1 O2 C3 120.7(6) . . . . ?
Br4 Re1 O2 C3 -55.2(6) . . . . ?
N22 Cu1 O3 C1 80.3(6) . . . . ?
N12 Cu1 O3 C1 -98.9(6) . . . . ?
N11 Cu1 O3 C1 -20.9(6) . . . . ?
N21 Cu1 O3 C1 162.1(5) . . . . ?
N22 Cu1 N11 C11 5.4(7) . . . . ?
N12 Cu1 N11 C11 -176.9(7) . . . . ?
N21 Cu1 N11 C11 -81.3(8) . . . . ?
O3 Cu1 N11 C11 102.5(7) . . . . ?
N22 Cu1 N11 C112 -172.4(5) . . . . ?
N12 Cu1 N11 C112 5.3(5) . . . . ?
N21 Cu1 N11 C112 101.0(5) . . . . ?
O3 Cu1 N11 C112 -75.3(5) . . . . ?
Cu1 O3 C1 O1 0.0(9) . . . . ?
Cu1 O3 C1 C2 -178.4(5) . . . . ?
Re1 O1 C1 O3 176.7(5) . . . . ?
Re1 O1 C1 C2 -4.9(10) . . . . ?
N11 Cu1 N12 C110 -179.6(7) . . . . ?
N21 Cu1 N12 C110 51.2(7) . . . . ?
O3 Cu1 N12 C110 -53.0(7) . . . . ?
N11 Cu1 N12 C111 -5.3(5) . . . . ?
N21 Cu1 N12 C111 -134.6(5) . . . . ?
O3 Cu1 N12 C111 121.2(5) . . . . ?
N11 Cu1 N22 C210 53.7(8) . . . . ?
N21 Cu1 N22 C210 -177.0(8) . . . . ?
O3 Cu1 N22 C210 -72.5(7) . . . . ?
N11 Cu1 N22 C211 -131.8(5) . . . . ?
N21 Cu1 N22 C211 -2.5(5) . . . . ?
O3 Cu1 N22 C211 102.0(5) . . . . ?
Re1 O2 C3 O4 168.1(6) . . . . ?
Re1 O2 C3 C2 -10.0(10) . . . . ?
O3 C1 C2 C3 -138.6(7) . . . . ?
O1 C1 C2 C3 43.0(10) . . . . ?
O4 C3 C2 C1 146.9(8) . . . . ?
O2 C3 C2 C1 -35.0(10) . . . . ?
N22 Cu1 N21 C21 -179.1(8) . . . . ?
N12 Cu1 N21 C21 2.9(8) . . . . ?
N11 Cu1 N21 C21 -84.5(8) . . . . ?
O3 Cu1 N21 C21 92.3(8) . . . . ?
N22 Cu1 N21 C212 2.3(5) . . . . ?
N12 Cu1 N21 C212 -175.8(5) . . . . ?
N11 Cu1 N21 C212 96.8(5) . . . . ?
O3 Cu1 N21 C212 -86.3(5) . . . . ?
C210 N22 C211 C27 0.1(11) . . . . ?
Cu1 N22 C211 C27 -175.1(6) . . . . ?
C210 N22 C211 C212 177.4(7) . . . . ?
Cu1 N22 C211 C212 2.3(8) . . . . ?
C21 N21 C212 C24 0.0(11) . . . . ?
Cu1 N21 C212 C24 178.9(6) . . . . ?
C21 N21 C212 C211 179.4(7) . . . . ?
Cu1 N21 C212 C211 -1.8(8) . . . . ?
N22 C211 C212 N21 -0.2(10) . . . . ?
C27 C211 C212 N21 177.1(7) . . . . ?
N22 C211 C212 C24 179.2(7) . . . . ?
C27 C211 C212 C24 -3.4(11) . . . . ?
C110 N12 C111 C17 -1.4(11) . . . . ?
Cu1 N12 C111 C17 -176.2(5) . . . . ?
C110 N12 C111 C112 179.4(7) . . . . ?
Cu1 N12 C111 C112 4.6(8) . . . . ?
N21 C212 C24 C23 -0.3(12) . . . . ?
C211 C212 C24 C23 -179.7(7) . . . . ?
N21 C212 C24 C25 -178.3(7) . . . . ?
C211 C212 C24 C25 2.3(11) . . . . ?
C11 N11 C112 C14 -2.2(11) . . . . ?
Cu1 N11 C112 C14 175.9(6) . . . . ?
C11 N11 C112 C111 177.5(7) . . . . ?
Cu1 N11 C112 C111 -4.4(8) . . . . ?
N12 C111 C112 N11 0.0(10) . . . . ?
C17 C111 C112 N11 -179.3(6) . . . . ?
N12 C111 C112 C14 179.7(6) . . . . ?
C17 C111 C112 C14 0.4(11) . . . . ?
N12 C111 C17 C18 -2.0(11) . . . . ?
C112 C111 C17 C18 177.2(7) . . . . ?
N12 C111 C17 C16 178.6(7) . . . . ?
C112 C111 C17 C16 -2.2(11) . . . . ?
N11 C112 C14 C13 2.6(11) . . . . ?
C111 C112 C14 C13 -177.1(7) . . . . ?
N11 C112 C14 C15 -179.3(7) . . . . ?
C111 C112 C14 C15 1.1(10) . . . . ?
C16 C15 C14 C13 177.3(9) . . . . ?
C16 C15 C14 C112 -0.8(12) . . . . ?
C211 N22 C210 C29 -0.2(13) . . . . ?
Cu1 N22 C210 C29 174.2(7) . . . . ?
N22 C210 C29 C28 0.4(14) . . . . ?
C112 N11 C11 C12 0.5(11) . . . . ?
Cu1 N11 C11 C12 -177.2(5) . . . . ?
N11 C11 C12 C13 0.7(12) . . . . ?
N22 C211 C27 C28 -0.3(12) . . . . ?
C212 C211 C27 C28 -177.5(7) . . . . ?
N22 C211 C27 C26 179.4(7) . . . . ?
C212 C211 C27 C26 2.2(11) . . . . ?
C111 C17 C18 C19 3.6(12) . . . . ?
C16 C17 C18 C19 -177.0(8) . . . . ?
C11 C12 C13 C14 -0.2(12) . . . . ?
C112 C14 C13 C12 -1.3(12) . . . . ?
C15 C14 C13 C12 -179.3(8) . . . . ?
C111 N12 C110 C19 3.1(12) . . . . ?
Cu1 N12 C110 C19 177.0(6) . . . . ?
C210 C29 C28 C27 -0.6(14) . . . . ?
C211 C27 C28 C29 0.6(12) . . . . ?
C26 C27 C28 C29 -179.1(8) . . . . ?
C212 N21 C21 C22 1.0(12) . . . . ?
Cu1 N21 C21 C22 -177.6(6) . . . . ?
C17 C18 C19 C110 -2.0(12) . . . . ?
N12 C110 C19 C18 -1.5(13) . . . . ?
C23 C24 C25 C26 -177.8(10) . . . . ?
C212 C24 C25 C26 0.0(14) . . . . ?
C24 C25 C26 C27 -1.3(15) . . . . ?
C28 C27 C26 C25 179.9(9) . . . . ?
C211 C27 C26 C25 0.2(14) . . . . ?
C14 C15 C16 C17 -1.1(13) . . . . ?
C18 C17 C16 C15 -176.9(8) . . . . ?
C111 C17 C16 C15 2.6(12) . . . . ?
C212 C24 C23 C22 -0.2(13) . . . . ?
C25 C24 C23 C22 177.7(8) . . . . ?
C24 C23 C22 C21 1.1(13) . . . . ?
N21 C21 C22 C23 -1.5(13) . . . . ?

# End of compound 2

_chemical_name_common            
;
mu-malonate-bis(1,10phenanthroline)copper(ii)-
tetrabromorhenium(IV) - water (1/0.25)
;