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


data_publication_text
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
#TrackingRef '- compound 1.cif'

_publ_contact_author_name        'Rodolphe Clerac'
_publ_contact_author_address     
;a) CNRS, UPR 8641, Centre de Recherche Paul Pascal (CRPP), Equipe
"Mat\'eriaux Mol\'eculaires Magn\'etiques", 115 avenue du Dr. Albert
Schweitzer, Pessac, F-33600, France.
b) Universit\'e de Bordeaux, UPR 8641, Pessac, F-33600, France
;
_publ_contact_author_email       clerac@crpp-bordeaux.cnrs.fr
_publ_contact_author_phone       '(+33) 5 56 84 56 50'
_publ_contact_author_fax         '(+33) 5 56 84 56 00'
loop_
_publ_author_name
_publ_author_address
I.Bhowmick
;a) CNRS, UPR 8641, Centre de Recherche Paul Pascal (CRPP), Equipe
Mat\'eriaux Mol\'eculaires Magn\'etiques, 115 avenue du Dr. Albert
Schweitzer, Pessac, F-33600, France.
b) Universit\'e de Bordeaux, UPR 8641, Pessac, F-33600, France
;
T.D.Harris
;Department of Chemistry, University of California, Berkeley, California
94720, USA.
;
P.Dechambenoit
;a) CNRS, UPR 8641, Centre de Recherche Paul Pascal (CRPP), Equipe
Mat\'eriaux Mol\'eculaires Magn\'etiques, 115 avenue du Dr. Albert
Schweitzer, Pessac, F-33600, France.
b) Universit\'e de Bordeaux, UPR 8641, Pessac, F-33600, France
;
E.A.Hillard
;a) CNRS, UPR 8641, Centre de Recherche Paul Pascal (CRPP), Equipe
Mat\'eriaux Mol\'eculaires Magn\'etiques, 115 avenue du Dr. Albert
Schweitzer, Pessac, F-33600, France.
b) Universit\'e de Bordeaux, UPR 8641, Pessac, F-33600, France
;
C.Coulon
;a) CNRS, UPR 8641, Centre de Recherche Paul Pascal (CRPP), Equipe
Mat\'eriaux Mol\'eculaires Magn\'etiques, 115 avenue du Dr. Albert
Schweitzer, Pessac, F-33600, France.
b) Universit\'e de Bordeaux, UPR 8641, Pessac, F-33600, France
;
;
R.Clerac
;
;a) CNRS, UPR 8641, Centre de Recherche Paul Pascal (CRPP), Equipe
Mat\'eriaux Mol\'eculaires Magn\'etiques, 115 avenue du Dr. Albert
Schweitzer, Pessac, F-33600, France.
b) Universit\'e de Bordeaux, UPR 8641, Pessac, F-33600, France
;

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 886078'
#TrackingRef '- compound 1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
Mn(5-Me-saltmen)]2[ReCl4(CN)2]3CH3CN
;
_chemical_name_common            Mn(5-Me-saltmen))2(ReCl4(CN)2)3CH3CN
_chemical_melting_point          'not measured'
_chemical_formula_moiety         C46H52Cl4Mn2N6O4Re,2(C2H3N),C2H3N
_chemical_formula_sum            'C52 H61 Cl4 Mn2 N9 O4 Re'
_chemical_formula_weight         1313.98

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/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                   11.53210(3)
_cell_length_b                   17.45220(5)
_cell_length_c                   14.08240(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.2088(18)
_cell_angle_gamma                90.00
_cell_volume                     2829.788(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12549
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       shunk
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1322
_exptl_absorpt_coefficient_mu    2.813
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5284
_exptl_absorpt_correction_T_max  0.6618
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
One acetonitrile molecule is disordered on two positions.
Hydrogen atoms belonging to this acetonitrile
molecule were not introduced, but are taken into
account in the compound formula.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean 9
_diffrn_reflns_number            12187
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0542
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.48
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6435
_reflns_number_gt                4949
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.0313P)^2^+1.5564P] 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         6435
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0807
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.0000 0.0000 0.0000 0.02292(7) Uani 1 2 d S . .
Mn1 Mn -0.03719(4) 0.01035(3) 0.37659(3) 0.01977(11) Uani 1 1 d . . .
Cl1 Cl 0.08243(10) -0.12202(5) 0.01410(7) 0.0406(2) Uani 1 1 d . . .
Cl2 Cl -0.18333(9) -0.05292(6) 0.01510(7) 0.0433(2) Uani 1 1 d . . .
C23 C 0.0180(3) 0.01391(17) 0.1501(2) 0.0234(7) Uani 1 1 d . . .
O20 O -0.0140(2) -0.09490(12) 0.37286(16) 0.0234(5) Uani 1 1 d . . .
O1 O 0.1061(2) 0.02371(13) 0.44538(16) 0.0243(5) Uani 1 1 d . . .
C1 C 0.1732(3) 0.08614(18) 0.4402(2) 0.0226(7) Uani 1 1 d . . .
N3 N 0.0237(3) 0.02202(16) 0.2302(2) 0.0288(7) Uani 1 1 d . . .
C19 C -0.0532(3) -0.22591(19) 0.3528(2) 0.0272(7) Uani 1 1 d . . .
H19 H 0.0246 -0.2367 0.3679 0.033 Uiso 1 1 calc R . .
C2 C 0.2930(3) 0.0798(2) 0.4601(2) 0.0265(7) Uani 1 1 d . . .
H2 H 0.3256 0.0316 0.4709 0.032 Uiso 1 1 calc R . .
N2 N -0.2023(2) 0.00517(14) 0.33212(19) 0.0216(5) Uani 1 1 d . . .
C12 C -0.2428(3) 0.1000(2) 0.2061(2) 0.0340(8) Uani 1 1 d . . .
H12A H -0.1639 0.1160 0.2000 0.051 Uiso 1 1 calc R . .
H12B H -0.2944 0.1406 0.1857 0.051 Uiso 1 1 calc R . .
H12C H -0.2585 0.0555 0.1675 0.051 Uiso 1 1 calc R . .
C18 C -0.1299(3) -0.2850(2) 0.3350(2) 0.0318(8) Uani 1 1 d . . .
H18 H -0.1029 -0.3352 0.3390 0.038 Uiso 1 1 calc R . .
C20 C -0.0906(3) -0.14929(18) 0.3484(2) 0.0224(7) Uani 1 1 d . . .
C5 C 0.2024(3) 0.2235(2) 0.4244(2) 0.0297(8) Uani 1 1 d . . .
H5 H 0.1715 0.2720 0.4125 0.036 Uiso 1 1 calc R . .
C14 C -0.2549(3) -0.0586(2) 0.3124(2) 0.0253(7) Uani 1 1 d . . .
H14 H -0.3322 -0.0549 0.2903 0.030 Uiso 1 1 calc R . .
C11 C -0.2612(3) 0.08077(19) 0.3103(2) 0.0249(7) Uani 1 1 d . . .
C7 C 0.0048(3) 0.17357(18) 0.4008(2) 0.0254(7) Uani 1 1 d . . .
H7 H -0.0196 0.2244 0.3997 0.031 Uiso 1 1 calc R . .
C15 C -0.2074(3) -0.13477(19) 0.3206(2) 0.0242(7) Uani 1 1 d . . .
C6 C 0.1270(3) 0.15945(19) 0.4199(2) 0.0242(7) Uani 1 1 d . . .
C13 C -0.3912(3) 0.0764(2) 0.3256(3) 0.0346(9) Uani 1 1 d . . .
H13A H -0.4229 0.1272 0.3263 0.052 Uiso 1 1 calc R . .
H13B H -0.4030 0.0517 0.3851 0.052 Uiso 1 1 calc R . .
H13C H -0.4293 0.0476 0.2748 0.052 Uiso 1 1 calc R . .
N1 N -0.0739(2) 0.12160(15) 0.38493(19) 0.0227(6) Uani 1 1 d . . .
C9 C -0.2216(3) 0.2232(2) 0.3402(3) 0.0357(9) Uani 1 1 d . . .
H9A H -0.1954 0.2596 0.3879 0.054 Uiso 1 1 calc R . .
H9B H -0.3031 0.2306 0.3251 0.054 Uiso 1 1 calc R . .
H9C H -0.1795 0.2306 0.2841 0.054 Uiso 1 1 calc R . .
C3 C 0.3633(3) 0.1433(2) 0.4642(2) 0.0314(8) Uani 1 1 d . . .
H3 H 0.4423 0.1373 0.4797 0.038 Uiso 1 1 calc R . .
C10 C -0.2412(3) 0.1370(2) 0.4798(2) 0.0308(8) Uani 1 1 d . . .
H10A H -0.2279 0.0863 0.5046 0.046 Uiso 1 1 calc R . .
H10B H -0.3226 0.1486 0.4795 0.046 Uiso 1 1 calc R . .
H10C H -0.1986 0.1734 0.5192 0.046 Uiso 1 1 calc R . .
C17 C -0.2480(3) -0.2717(2) 0.3109(2) 0.0307(8) Uani 1 1 d . . .
C4 C 0.3199(3) 0.2165(2) 0.4457(3) 0.0316(8) Uani 1 1 d . . .
C16 C -0.2837(3) -0.1969(2) 0.3031(2) 0.0298(8) Uani 1 1 d . . .
H16 H -0.3612 -0.1868 0.2856 0.036 Uiso 1 1 calc R . .
C8 C -0.2008(3) 0.14134(19) 0.3782(2) 0.0256(7) Uani 1 1 d . . .
C22 C -0.3304(4) -0.3381(2) 0.2959(3) 0.0432(10) Uani 1 1 d . . .
H22A H -0.4089 -0.3196 0.2934 0.065 Uiso 1 1 calc R . .
H22B H -0.3191 -0.3736 0.3476 0.065 Uiso 1 1 calc R . .
H22C H -0.3157 -0.3633 0.2372 0.065 Uiso 1 1 calc R . .
C21 C 0.3988(4) 0.2849(2) 0.4497(3) 0.0441(10) Uani 1 1 d . . .
H21A H 0.3532 0.3309 0.4461 0.066 Uiso 1 1 calc R . .
H21B H 0.4484 0.2832 0.3971 0.066 Uiso 1 1 calc R . .
H21C H 0.4455 0.2843 0.5083 0.066 Uiso 1 1 calc R . .
C24 C 0.2557(5) 0.9218(3) 0.2591(4) 0.0626(14) Uani 1 1 d . . .
H24A H 0.2377 0.9085 0.1938 0.094 Uiso 1 1 calc R . .
H24B H 0.2685 0.9760 0.2642 0.094 Uiso 1 1 calc R . .
H24C H 0.1922 0.9075 0.2966 0.094 Uiso 1 1 calc R . .
C26 C 0.5032(8) 0.4875(5) 0.4479(6) 0.114(3) Uani 1 1 d . . .
N5 N 0.5012(8) 0.4642(6) 0.3617(8) 0.075(3) Uani 0.50 1 d P . .
N4 N 0.4283(7) 0.8465(9) 0.3230(7) 0.269(8) Uani 1 1 d . . .
C25 C 0.3543(5) 0.8835(6) 0.2916(5) 0.116(3) 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 0.03097(11) 0.02157(10) 0.01622(9) 0.00084(8) 0.00135(7) 0.00218(8)
Mn1 0.0202(2) 0.0207(2) 0.0180(2) -0.00187(19) -0.00223(18) 0.00373(19)
Cl1 0.0599(6) 0.0296(5) 0.0318(5) 0.0016(4) -0.0017(4) 0.0120(4)
Cl2 0.0430(6) 0.0479(6) 0.0397(6) -0.0083(4) 0.0083(4) -0.0106(4)
C23 0.0293(18) 0.0190(15) 0.0222(17) 0.0017(12) 0.0034(14) 0.0012(12)
O20 0.0258(12) 0.0198(10) 0.0246(12) -0.0013(9) 0.0004(10) 0.0036(9)
O1 0.0234(12) 0.0252(11) 0.0238(12) -0.0013(9) -0.0034(10) -0.0004(9)
C1 0.0283(18) 0.0262(16) 0.0135(15) -0.0019(13) 0.0033(13) -0.0003(13)
N3 0.0313(17) 0.0282(14) 0.0270(17) 0.0011(12) 0.0027(13) 0.0017(12)
C19 0.0340(19) 0.0256(16) 0.0217(17) -0.0011(13) 0.0001(15) 0.0045(14)
C2 0.0270(18) 0.0332(18) 0.0194(17) -0.0027(14) 0.0033(14) 0.0023(14)
N2 0.0217(13) 0.0242(13) 0.0187(12) -0.0031(11) 0.0000(10) 0.0056(11)
C12 0.039(2) 0.038(2) 0.0243(19) -0.0009(15) -0.0043(16) 0.0132(17)
C18 0.051(2) 0.0219(16) 0.0228(18) -0.0018(14) 0.0044(17) -0.0002(15)
C20 0.0266(18) 0.0271(16) 0.0140(15) 0.0000(13) 0.0044(13) 0.0009(13)
C5 0.041(2) 0.0247(17) 0.0244(18) -0.0036(14) 0.0100(16) -0.0036(15)
C14 0.0229(17) 0.0336(18) 0.0189(17) -0.0051(14) -0.0021(14) 0.0033(14)
C11 0.0256(18) 0.0275(17) 0.0212(17) 0.0007(13) -0.0031(14) 0.0092(14)
C7 0.036(2) 0.0192(15) 0.0213(17) -0.0004(13) 0.0040(15) 0.0026(14)
C15 0.0284(18) 0.0270(16) 0.0171(16) -0.0037(13) 0.0004(14) 0.0000(14)
C6 0.0297(18) 0.0258(16) 0.0173(16) -0.0027(13) 0.0034(14) -0.0036(14)
C13 0.029(2) 0.037(2) 0.038(2) -0.0081(17) -0.0046(17) 0.0095(16)
N1 0.0274(15) 0.0221(13) 0.0186(14) -0.0012(11) 0.0017(12) 0.0055(11)
C9 0.036(2) 0.0275(18) 0.042(2) 0.0011(16) -0.0036(18) 0.0096(16)
C3 0.0271(19) 0.043(2) 0.0244(18) -0.0063(16) 0.0057(15) -0.0025(16)
C10 0.0290(19) 0.0375(19) 0.0261(18) -0.0053(15) 0.0038(15) 0.0077(15)
C17 0.042(2) 0.0312(18) 0.0190(17) -0.0055(14) 0.0034(16) -0.0083(16)
C4 0.034(2) 0.038(2) 0.0234(18) -0.0057(15) 0.0085(16) -0.0071(16)
C16 0.0288(19) 0.0354(19) 0.0252(18) -0.0062(15) 0.0014(15) -0.0037(15)
C8 0.0266(18) 0.0243(16) 0.0254(18) -0.0034(14) -0.0013(14) 0.0069(14)
C22 0.059(3) 0.037(2) 0.033(2) -0.0070(17) 0.001(2) -0.018(2)
C21 0.040(2) 0.042(2) 0.051(3) -0.0063(19) 0.010(2) -0.0146(18)
C24 0.063(3) 0.074(3) 0.051(3) -0.022(3) -0.001(2) 0.006(3)
C26 0.098(6) 0.136(7) 0.107(6) 0.059(6) -0.008(5) -0.043(5)
N5 0.065(6) 0.084(7) 0.077(7) 0.029(6) -0.003(5) -0.001(5)
N4 0.101(6) 0.53(2) 0.167(8) -0.130(11) -0.044(6) 0.177(10)
C25 0.032(3) 0.223(9) 0.092(5) -0.078(6) -0.013(3) 0.042(4)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C23 2.126(3) 3 ?
Re1 C23 2.126(3) . ?
Re1 Cl2 2.3277(10) . ?
Re1 Cl2 2.3277(10) 3 ?
Re1 Cl1 2.3359(9) . ?
Re1 Cl1 2.3359(9) 3 ?
Mn1 O20 1.857(2) . ?
Mn1 O1 1.882(2) . ?
Mn1 N2 1.973(3) . ?
Mn1 N1 1.992(3) . ?
Mn1 N3 2.225(3) . ?
C23 N3 1.135(4) . ?
O20 C20 1.329(4) . ?
O1 C1 1.341(4) . ?
C1 C2 1.398(5) . ?
C1 C6 1.409(5) . ?
C19 C18 1.373(5) . ?
C19 C20 1.405(4) . ?
C19 H19 0.9300 . ?
C2 C3 1.374(5) . ?
C2 H2 0.9300 . ?
N2 C14 1.290(4) . ?
N2 C11 1.507(4) . ?
C12 C11 1.531(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C18 C17 1.404(5) . ?
C18 H18 0.9300 . ?
C20 C15 1.405(5) . ?
C5 C4 1.376(5) . ?
C5 C6 1.416(5) . ?
C5 H5 0.9300 . ?
C14 C15 1.440(5) . ?
C14 H14 0.9300 . ?
C11 C13 1.528(5) . ?
C11 C8 1.562(5) . ?
C7 N1 1.294(4) . ?
C7 C6 1.441(5) . ?
C7 H7 0.9300 . ?
C15 C16 1.410(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
N1 C8 1.501(4) . ?
C9 C8 1.540(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C3 C4 1.392(5) . ?
C3 H3 0.9300 . ?
C10 C8 1.532(5) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C17 C16 1.372(5) . ?
C17 C22 1.505(5) . ?
C4 C21 1.500(5) . ?
C16 H16 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C24 C25 1.374(8) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 N5 1.280(13) . ?
C26 C26 1.54(2) 3_666 ?
N4 C25 1.139(11) . ?

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
C23 Re1 C23 180.0 3 . ?
C23 Re1 Cl2 90.38(9) 3 . ?
C23 Re1 Cl2 89.62(9) . . ?
C23 Re1 Cl2 89.62(9) 3 3 ?
C23 Re1 Cl2 90.38(9) . 3 ?
Cl2 Re1 Cl2 180.00(5) . 3 ?
C23 Re1 Cl1 89.83(9) 3 . ?
C23 Re1 Cl1 90.16(9) . . ?
Cl2 Re1 Cl1 89.88(4) . . ?
Cl2 Re1 Cl1 90.12(4) 3 . ?
C23 Re1 Cl1 90.17(9) 3 3 ?
C23 Re1 Cl1 89.84(9) . 3 ?
Cl2 Re1 Cl1 90.12(4) . 3 ?
Cl2 Re1 Cl1 89.88(4) 3 3 ?
Cl1 Re1 Cl1 180.0 . 3 ?
O20 Mn1 O1 90.77(10) . . ?
O20 Mn1 N2 94.79(10) . . ?
O1 Mn1 N2 166.59(11) . . ?
O20 Mn1 N1 175.52(11) . . ?
O1 Mn1 N1 91.85(11) . . ?
N2 Mn1 N1 81.88(11) . . ?
O20 Mn1 N3 90.63(10) . . ?
O1 Mn1 N3 98.75(11) . . ?
N2 Mn1 N3 93.39(11) . . ?
N1 Mn1 N3 92.56(11) . . ?
N3 C23 Re1 177.6(3) . . ?
C20 O20 Mn1 128.2(2) . . ?
C1 O1 Mn1 124.4(2) . . ?
O1 C1 C2 119.4(3) . . ?
O1 C1 C6 122.4(3) . . ?
C2 C1 C6 118.1(3) . . ?
C23 N3 Mn1 155.0(3) . . ?
C18 C19 C20 120.9(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C14 N2 C11 120.7(3) . . ?
C14 N2 Mn1 122.8(2) . . ?
C11 N2 Mn1 116.1(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 C18 C17 121.7(3) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
O20 C20 C15 123.8(3) . . ?
O20 C20 C19 118.0(3) . . ?
C15 C20 C19 118.1(3) . . ?
C4 C5 C6 122.4(3) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
N2 C14 C15 127.4(3) . . ?
N2 C14 H14 116.3 . . ?
C15 C14 H14 116.3 . . ?
N2 C11 C13 111.2(3) . . ?
N2 C11 C12 107.6(3) . . ?
C13 C11 C12 109.6(3) . . ?
N2 C11 C8 106.7(2) . . ?
C13 C11 C8 110.8(3) . . ?
C12 C11 C8 110.9(3) . . ?
N1 C7 C6 125.6(3) . . ?
N1 C7 H7 117.2 . . ?
C6 C7 H7 117.2 . . ?
C20 C15 C16 119.3(3) . . ?
C20 C15 C14 122.9(3) . . ?
C16 C15 C14 117.8(3) . . ?
C1 C6 C5 118.9(3) . . ?
C1 C6 C7 123.2(3) . . ?
C5 C6 C7 117.7(3) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 N1 C8 121.5(3) . . ?
C7 N1 Mn1 123.0(2) . . ?
C8 N1 Mn1 115.4(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C3 C4 121.9(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C17 C18 117.3(3) . . ?
C16 C17 C22 122.4(4) . . ?
C18 C17 C22 120.2(3) . . ?
C5 C4 C3 117.5(3) . . ?
C5 C4 C21 121.7(4) . . ?
C3 C4 C21 120.8(4) . . ?
C17 C16 C15 122.5(3) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
N1 C8 C10 106.0(3) . . ?
N1 C8 C9 111.6(3) . . ?
C10 C8 C9 108.7(3) . . ?
N1 C8 C11 106.4(2) . . ?
C10 C8 C11 112.9(3) . . ?
C9 C8 C11 111.1(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C21 H21A 109.5 . . ?
C4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C26 C26 175.7(11) . 3_666 ?
N4 C25 C24 172.6(12) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.286
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.099