#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:46:30 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178915 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/44/4114487.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4114487
loop_
_publ_author_name
'Eric G. Tulsky'
'Nathan R. M. Crawford'
'Stéphane A. Baudron'
'Patrick Batail'
'Jeffrey R. Long'
_publ_section_title
;
 Cluster-to-Metal Magnetic Coupling: Synthesis and Characterization of
 25-Electron [Re6-nOsnSe8(CN)6](5-n)- (n = 1, 2) Clusters and
 {Re6-nOsnSe8[CNCu(Me6tren)]6}9+ (n = 0, 1, 2) Assemblies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15543
_journal_page_last               15553
_journal_paper_doi               10.1021/ja037444q
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C115 H222 Cu6 F27 N44 O27 Os2 Re4 S9 Se8'
_chemical_formula_weight         5593.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.2115(2)
_cell_length_b                   27.2115(2)
_cell_length_c                   27.2115(2)
_cell_measurement_temperature    132(2)
_cell_volume                     20149.2(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            38893
_diffrn_reflns_theta_max         25.58
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    5.895
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_description       'cubic block '
_exptl_crystal_F_000             10884
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.31
_refine_diff_density_max         2.611
_refine_diff_density_min         -2.133
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.546
_refine_ls_goodness_of_fit_obs   1.787
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.565
_refine_ls_restrained_S_obs      1.787
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_obs          0.0593
_refine_ls_shift/esd_max         2.757
_refine_ls_shift/esd_mean        0.064
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0549P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1686
_refine_ls_wR_factor_obs         0.1442
_reflns_number_observed          3417
_reflns_number_total             5854
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja037444qsi20031002_112603_6.cif
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4114487
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
'-z, -x, -y'
'-z-1/2, x-1/2, y'
'z-1/2, x, -y-1/2'
'z, -x-1/2, y-1/2'
'-y, -z, -x'
'y, -z-1/2, x-1/2'
'-y-1/2, z-1/2, x'
'y-1/2, z, -x-1/2'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Os1 Os 0.068879(11) 0.499186(11) -0.000885(11) 0.0121(2) Uani 0.33 d P
Re1 Re 0.068879(11) 0.499186(11) -0.000885(11) 0.0121(2) Uani 0.67 d P
Se1 Se 0.06537(3) 0.56537(3) -0.06537(3) 0.0192(4) Uani 1 d S
Se2 Se 0.06534(3) 0.43316(3) 0.06356(3) 0.0177(2) Uani 1 d .
C1 C 0.1442(3) 0.4993(3) -0.0039(3) 0.029(2) Uani 1 d .
Cu1 Cu 0.25477(4) 0.51075(4) -0.02552(4) 0.0257(3) Uani 1 d .
N1 N 0.1871(3) 0.5016(2) -0.0076(2) 0.028(2) Uani 1 d .
N2 N 0.3251(2) 0.5204(3) -0.0449(3) 0.027(2) Uani 1 d .
N3 N 0.2551(3) 0.5865(3) -0.0048(3) 0.037(2) Uani 1 d .
N4 N 0.2423(3) 0.4961(3) -0.1019(3) 0.037(2) Uani 1 d .
N5 N 0.2814(2) 0.4573(3) 0.0246(3) 0.028(2) Uani 1 d .
C2 C 0.3417(3) 0.5678(3) -0.0214(4) 0.039(3) Uani 1 d .
H2A H 0.3500(3) 0.5616(3) 0.0128(4) 0.047 Uiso 1 calc R
H2B H 0.3711(3) 0.5794(3) -0.0379(4) 0.047 Uiso 1 calc R
C3 C 0.3025(3) 0.6068(3) -0.0240(4) 0.043(3) Uani 1 d .
H3A H 0.3123(3) 0.6350(3) -0.0046(4) 0.052 Uiso 1 calc R
H3B H 0.2983(3) 0.6174(3) -0.0578(4) 0.052 Uiso 1 calc R
C4 C 0.3277(3) 0.5230(4) -0.0992(3) 0.039(3) Uani 1 d .
H4A H 0.3204(3) 0.5562(4) -0.1099(3) 0.046 Uiso 1 calc R
H4B H 0.3608(3) 0.5150(4) -0.1099(3) 0.046 Uiso 1 calc R
C5 C 0.2925(3) 0.4885(4) -0.1219(3) 0.044(3) Uani 1 d .
H5A H 0.3029(3) 0.4550(4) -0.1156(3) 0.053 Uiso 1 calc R
H5B H 0.2921(3) 0.4934(4) -0.1572(3) 0.053 Uiso 1 calc R
C6 C 0.3525(3) 0.4777(3) -0.0251(3) 0.032(2) Uani 1 d .
H6A H 0.3485(3) 0.4499(3) -0.0470(3) 0.038 Uiso 1 calc R
H6B H 0.3873(3) 0.4857(3) -0.0238(3) 0.038 Uiso 1 calc R
C7 C 0.3355(3) 0.4643(3) 0.0241(3) 0.033(2) Uani 1 d .
H7A H 0.3444(3) 0.4900(3) 0.0471(3) 0.039 Uiso 1 calc R
H7B H 0.3514(3) 0.4341(3) 0.0343(3) 0.039 Uiso 1 calc R
C8 C 0.2551(3) 0.5899(4) 0.0493(4) 0.048(3) Uani 1 d .
H8A H 0.2836(12) 0.5735(20) 0.0621(4) 0.072 Uiso 1 calc R
H8B H 0.2260(11) 0.5745(20) 0.0621(4) 0.072 Uiso 1 calc R
H8C H 0.2557(23) 0.6238(4) 0.0590(4) 0.072 Uiso 1 calc R
C9 C 0.2142(3) 0.6184(3) -0.0230(4) 0.050(3) Uani 1 d .
H9A H 0.1832(3) 0.6039(12) -0.0143(19) 0.075 Uiso 1 calc R
H9B H 0.2163(13) 0.6213(18) -0.0581(4) 0.075 Uiso 1 calc R
H9C H 0.2168(13) 0.6504(7) -0.0084(17) 0.075 Uiso 1 calc R
C10 C 0.2189(4) 0.5390(4) -0.1262(4) 0.057(3) Uani 1 d .
H10A H 0.2172(21) 0.5334(11) -0.1610(4) 0.085 Uiso 1 calc R
H10B H 0.2379(13) 0.5680(6) -0.1199(19) 0.085 Uiso 1 calc R
H10C H 0.1863(9) 0.5434(14) -0.1135(17) 0.085 Uiso 1 calc R
C11 C 0.2110(4) 0.4528(4) -0.1123(4) 0.055(3) Uani 1 d .
H11A H 0.1800(9) 0.4566(11) -0.0960(19) 0.082 Uiso 1 calc R
H11B H 0.2270(11) 0.4236(5) -0.1005(21) 0.082 Uiso 1 calc R
H11C H 0.2058(19) 0.4501(14) -0.1471(4) 0.082 Uiso 1 calc R
C12 C 0.2685(4) 0.4068(3) 0.0057(4) 0.048(3) Uani 1 d .
H12A H 0.2335(4) 0.4027(9) 0.0060(21) 0.072 Uiso 1 calc R
H12B H 0.2834(18) 0.3824(3) 0.0264(13) 0.072 Uiso 1 calc R
H12C H 0.2806(19) 0.4032(8) -0.0272(9) 0.072 Uiso 1 calc R
C13 C 0.2626(4) 0.4609(4) 0.0756(3) 0.052(3) Uani 1 d .
H13A H 0.2763(19) 0.4349(15) 0.0950(7) 0.078 Uiso 1 calc R
H13B H 0.2274(4) 0.4582(24) 0.0753(4) 0.078 Uiso 1 calc R
H13C H 0.2719(21) 0.4921(10) 0.0893(9) 0.078 Uiso 1 calc R
S1 S 0.35394(11) 0.33486(11) 0.15184(10) 0.0472(8) Uani 1 d .
O1 O 0.3425(5) 0.3677(4) 0.1146(3) 0.142(5) Uani 1 d .
O2 O 0.3948(3) 0.3046(3) 0.1397(3) 0.070(2) Uani 1 d .
O3 O 0.3544(3) 0.3539(3) 0.2008(3) 0.083(3) Uani 1 d .
C20 C 0.3040(6) 0.2915(8) 0.1535(7) 0.117(7) Uani 1 d .
F1 F 0.2969(3) 0.2717(4) 0.1090(3) 0.143(4) Uani 1 d .
F2 F 0.3097(5) 0.2573(5) 0.1844(4) 0.170(7) Uani 1 d .
F3 F 0.2621(3) 0.3138(5) 0.1648(4) 0.200(7) Uani 1 d .
S2 S 0.0144(2) 0.0144(2) 0.0144(2) 0.015(2) Uani 0.50 d SP
O4 O 0.0532(22) -0.0045(18) 0.0390(17) 0.050(4) Uani 0.50 d P
C21 C 0.0233(10) 0.0233(10) 0.0233(10) 0.015(2) Uani 0.50 d SP
F4 F 0.0510(17) -0.0172(14) 0.0486(13) 0.050(4) Uani 0.50 d P
S3 S 0.11385(10) 0.11385(10) 0.11385(10) 0.0430(12) Uani 1 d S
O5 O 0.1399(2) 0.0675(2) 0.1133(3) 0.054(2) Uani 1 d .
C22 C 0.1524(4) 0.1524(4) 0.1524(4) 0.053(5) Uani 1 d S
F5 F 0.1982(2) 0.1577(3) 0.1350(2) 0.082(2) Uani 1 d .
N30 N 0.1399(4) 0.6399(4) -0.1399(4) 0.064(5) Uani 1 d S
C30 C 0.1637(4) 0.6637(4) -0.1637(4) 0.038(5) Uani 1 d S
C31 C 0.1942(4) 0.6942(4) -0.1942(4) 0.077(7) Uani 1 d S
H31A H 0.2245(33) 0.7012(32) -0.1774(65) 0.116 Uiso 0.33 calc PR
H31B H 0.1774(32) 0.7245(65) -0.2012(33) 0.116 Uiso 0.33 calc PR
H31C H 0.2012(65) 0.6774(33) -0.2245(32) 0.116 Uiso 0.33 calc PR
N31 N 0.2361(7) 0.2417(6) 0.0167(7) 0.193(8) Uiso 1 d .
C32 C 0.2320(6) 0.2538(6) -0.0296(8) 0.134(7) Uiso 1 d .
C33 C 0.2142(6) 0.2710(6) -0.0801(6) 0.137(7) Uiso 1 d .
H33A H 0.2419(7) 0.2753(43) -0.1015(15) 0.206 Uiso 1 calc R
H33B H 0.1971(39) 0.3017(23) -0.0767(9) 0.206 Uiso 1 calc R
H33C H 0.1924(35) 0.2469(21) -0.0938(20) 0.206 Uiso 1 calc R
N32 N 0.1488(9) 0.3428(9) -0.0218(10) 0.311(13) Uiso 1 d .
C34 C 0.1504(6) 0.3367(6) 0.0269(7) 0.113(5) Uiso 1 d .
C35 C 0.1717(7) 0.3138(7) 0.0767(8) 0.219(10) Uiso 1 d .
H35A H 0.1790(70) 0.2797(19) 0.0718(23) 0.329 Uiso 1 calc R
H35B H 0.1477(29) 0.3171(67) 0.1023(20) 0.329 Uiso 1 calc R
H35C H 0.2011(41) 0.3310(49) 0.0859(40) 0.329 Uiso 1 calc R
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Se Se -0.0929 2.2259 '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'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 Os1 Se2 93.9(2) . .
C1 Os1 Se2 92.8(2) . 23_665
Se2 Os1 Se2 89.84(2) . 23_665
C1 Os1 Se2 91.7(2) . 20_565
Se2 Os1 Se2 89.81(2) . 20_565
Se2 Os1 Se2 175.44(3) 23_665 20_565
C1 Os1 Se1 90.5(2) . .
Se2 Os1 Se1 175.63(3) . .
Se2 Os1 Se1 90.02(2) 23_665 .
Se2 Os1 Se1 89.99(2) 20_565 .
C1 Os1 Os1 134.2(2) . 8
Se2 Os1 Os1 118.22(2) . 8
Se2 Os1 Os1 58.22(2) 23_665 8
Se2 Os1 Os1 118.16(2) 20_565 8
Se1 Os1 Os1 58.22(2) . 8
C1 Os1 Re1 134.2(2) . 8
Se2 Os1 Re1 118.22(2) . 8
Se2 Os1 Re1 58.22(2) 23_665 8
Se2 Os1 Re1 118.16(2) 20_565 8
Se1 Os1 Re1 58.22(2) . 8
Os1 Os1 Re1 0.00(2) 8 8
C1 Os1 Os1 133.4(2) . 11_455
Se2 Os1 Os1 118.19(2) . 11_455
Se2 Os1 Os1 118.20(2) 23_665 11_455
Se2 Os1 Os1 58.18(2) 20_565 11_455
Se1 Os1 Os1 58.22(2) . 11_455
Os1 Os1 Os1 60.0 8 11_455
Re1 Os1 Os1 60.0 8 11_455
C1 Os1 Re1 133.4(2) . 11_455
Se2 Os1 Re1 118.19(2) . 11_455
Se2 Os1 Re1 118.20(2) 23_665 11_455
Se2 Os1 Re1 58.18(2) 20_565 11_455
Se1 Os1 Re1 58.22(2) . 11_455
Os1 Os1 Re1 60.0 8 11_455
Re1 Os1 Re1 60.0 8 11_455
Os1 Os1 Re1 0.00(2) 11_455 11_455
C1 Os1 Os1 136.6(2) . 23_665
Se2 Os1 Os1 58.21(2) . 23_665
Se2 Os1 Os1 58.13(2) 23_665 23_665
Se2 Os1 Os1 118.04(2) 20_565 23_665
Se1 Os1 Os1 118.24(2) . 23_665
Os1 Os1 Os1 60.031(8) 8 23_665
Re1 Os1 Os1 60.031(8) 8 23_665
Os1 Os1 Os1 90.0 11_455 23_665
Re1 Os1 Os1 90.0 11_455 23_665
C1 Os1 Re1 136.6(2) . 23_665
Se2 Os1 Re1 58.21(2) . 23_665
Se2 Os1 Re1 58.13(2) 23_665 23_665
Se2 Os1 Re1 118.04(2) 20_565 23_665
Se1 Os1 Re1 118.24(2) . 23_665
Os1 Os1 Re1 60.031(8) 8 23_665
Re1 Os1 Re1 60.031(8) 8 23_665
Os1 Os1 Re1 90.0 11_455 23_665
Re1 Os1 Re1 90.0 11_455 23_665
Os1 Os1 Re1 0.00(2) 23_665 23_665
C1 Os1 Os1 135.8(2) . 20_565
Se2 Os1 Os1 58.18(2) . 20_565
Se2 Os1 Os1 118.06(2) 23_665 20_565
Se2 Os1 Os1 58.12(2) 20_565 20_565
Se1 Os1 Os1 118.24(2) . 20_565
Os1 Os1 Os1 90.0 8 20_565
Re1 Os1 Os1 90.0 8 20_565
Os1 Os1 Os1 60.031(8) 11_455 20_565
Re1 Os1 Os1 60.031(8) 11_455 20_565
Os1 Os1 Os1 59.94(2) 23_665 20_565
Re1 Os1 Os1 59.94(2) 23_665 20_565
C1 Re1 Se2 93.9(2) . .
C1 Re1 Se2 92.8(2) . 23_665
Se2 Re1 Se2 89.84(2) . 23_665
C1 Re1 Se2 91.7(2) . 20_565
Se2 Re1 Se2 89.81(2) . 20_565
Se2 Re1 Se2 175.44(3) 23_665 20_565
C1 Re1 Se1 90.5(2) . .
Se2 Re1 Se1 175.63(3) . .
Se2 Re1 Se1 90.02(2) 23_665 .
Se2 Re1 Se1 89.99(2) 20_565 .
C1 Re1 Os1 134.2(2) . 8
Se2 Re1 Os1 118.22(2) . 8
Se2 Re1 Os1 58.22(2) 23_665 8
Se2 Re1 Os1 118.16(2) 20_565 8
Se1 Re1 Os1 58.22(2) . 8
C1 Re1 Re1 134.2(2) . 8
Se2 Re1 Re1 118.22(2) . 8
Se2 Re1 Re1 58.22(2) 23_665 8
Se2 Re1 Re1 118.16(2) 20_565 8
Se1 Re1 Re1 58.22(2) . 8
Os1 Re1 Re1 0.00(2) 8 8
C1 Re1 Os1 133.4(2) . 11_455
Se2 Re1 Os1 118.19(2) . 11_455
Se2 Re1 Os1 118.20(2) 23_665 11_455
Se2 Re1 Os1 58.18(2) 20_565 11_455
Se1 Re1 Os1 58.22(2) . 11_455
Os1 Re1 Os1 60.0 8 11_455
Re1 Re1 Os1 60.0 8 11_455
C1 Re1 Re1 133.4(2) . 11_455
Se2 Re1 Re1 118.19(2) . 11_455
Se2 Re1 Re1 118.20(2) 23_665 11_455
Se2 Re1 Re1 58.18(2) 20_565 11_455
Se1 Re1 Re1 58.22(2) . 11_455
Os1 Re1 Re1 60.0 8 11_455
Re1 Re1 Re1 60.0 8 11_455
Os1 Re1 Re1 0.00(2) 11_455 11_455
C1 Re1 Os1 136.6(2) . 23_665
Se2 Re1 Os1 58.21(2) . 23_665
Se2 Re1 Os1 58.13(2) 23_665 23_665
Se2 Re1 Os1 118.04(2) 20_565 23_665
Se1 Re1 Os1 118.24(2) . 23_665
Os1 Re1 Os1 60.031(8) 8 23_665
Re1 Re1 Os1 60.031(8) 8 23_665
Os1 Re1 Os1 90.0 11_455 23_665
Re1 Re1 Os1 90.0 11_455 23_665
C1 Re1 Re1 136.6(2) . 23_665
Se2 Re1 Re1 58.21(2) . 23_665
Se2 Re1 Re1 58.13(2) 23_665 23_665
Se2 Re1 Re1 118.04(2) 20_565 23_665
Se1 Re1 Re1 118.24(2) . 23_665
Os1 Re1 Re1 60.031(8) 8 23_665
Re1 Re1 Re1 60.031(8) 8 23_665
Os1 Re1 Re1 90.0 11_455 23_665
Re1 Re1 Re1 90.0 11_455 23_665
Os1 Re1 Re1 0.00(2) 23_665 23_665
C1 Re1 Os1 135.8(2) . 20_565
Se2 Re1 Os1 58.18(2) . 20_565
Se2 Re1 Os1 118.06(2) 23_665 20_565
Se2 Re1 Os1 58.12(2) 20_565 20_565
Se1 Re1 Os1 118.24(2) . 20_565
Os1 Re1 Os1 90.0 8 20_565
Re1 Re1 Os1 90.0 8 20_565
Os1 Re1 Os1 60.031(8) 11_455 20_565
Re1 Re1 Os1 60.031(8) 11_455 20_565
Os1 Re1 Os1 59.94(2) 23_665 20_565
Re1 Re1 Os1 59.94(2) 23_665 20_565
Re1 Se1 Os1 0.00(2) 11_455 11_455
Re1 Se1 Re1 63.55(3) 11_455 8
Os1 Se1 Re1 63.55(3) 11_455 8
Re1 Se1 Os1 63.55(3) 11_455 8
Os1 Se1 Os1 63.55(3) 11_455 8
Re1 Se1 Os1 0.00(2) 8 8
Re1 Se1 Os1 63.55(3) 11_455 .
Os1 Se1 Os1 63.55(3) 11_455 .
Re1 Se1 Os1 63.55(3) 8 .
Os1 Se1 Os1 63.55(3) 8 .
Re1 Se1 Re1 63.55(3) 11_455 .
Os1 Se1 Re1 63.55(3) 11_455 .
Re1 Se1 Re1 63.55(3) 8 .
Os1 Se1 Re1 63.55(3) 8 .
Os1 Se1 Re1 0.00(2) . .
Re1 Se2 Os1 0.00(2) . .
Re1 Se2 Re1 63.69(2) . 20_565
Os1 Se2 Re1 63.69(2) . 20_565
Re1 Se2 Os1 63.69(2) . 20_565
Os1 Se2 Os1 63.69(2) . 20_565
Re1 Se2 Os1 0.00(2) 20_565 20_565
Re1 Se2 Re1 63.68(2) . 23_665
Os1 Se2 Re1 63.68(2) . 23_665
Re1 Se2 Re1 63.59(2) 20_565 23_665
Os1 Se2 Re1 63.59(2) 20_565 23_665
Re1 Se2 Os1 63.68(2) . 23_665
Os1 Se2 Os1 63.68(2) . 23_665
Re1 Se2 Os1 63.59(2) 20_565 23_665
Os1 Se2 Os1 63.59(2) 20_565 23_665
Re1 Se2 Os1 0.00(2) 23_665 23_665
N1 C1 Os1 176.1(8) . .
N1 C1 Re1 176.1(8) . .
Os1 C1 Re1 0.00(2) . .
N1 Cu1 N2 179.3(3) . .
N1 Cu1 N5 94.3(3) . .
N2 Cu1 N5 86.2(3) . .
N1 Cu1 N3 93.6(3) . .
N2 Cu1 N3 86.5(3) . .
N5 Cu1 N3 119.3(3) . .
N1 Cu1 N4 94.0(3) . .
N2 Cu1 N4 85.4(3) . .
N5 Cu1 N4 123.4(3) . .
N3 Cu1 N4 115.9(3) . .
C1 N1 Cu1 169.2(7) . .
C4 N2 C6 112.0(7) . .
C4 N2 C2 111.6(7) . .
C6 N2 C2 111.3(7) . .
C4 N2 Cu1 108.5(5) . .
C6 N2 Cu1 106.4(5) . .
C2 N2 Cu1 106.7(5) . .
C8 N3 C9 107.2(7) . .
C8 N3 C3 109.0(7) . .
C9 N3 C3 108.2(7) . .
C8 N3 Cu1 108.9(6) . .
C9 N3 Cu1 118.0(6) . .
C3 N3 Cu1 105.5(5) . .
C11 N4 C5 110.4(8) . .
C11 N4 C10 107.0(8) . .
C5 N4 C10 109.9(8) . .
C11 N4 Cu1 115.1(6) . .
C5 N4 Cu1 103.7(5) . .
C10 N4 Cu1 110.7(6) . .
C13 N5 C7 110.1(7) . .
C13 N5 C12 107.4(7) . .
C7 N5 C12 110.1(7) . .
C13 N5 Cu1 116.0(6) . .
C7 N5 Cu1 104.1(5) . .
C12 N5 Cu1 109.0(5) . .
C3 C2 N2 111.6(7) . .
N3 C3 C2 109.5(7) . .
C5 C4 N2 110.8(7) . .
C4 C5 N4 110.8(8) . .
C7 C6 N2 111.6(7) . .
C6 C7 N5 110.9(7) . .
O1 S1 O2 112.2(6) . .
O1 S1 O3 116.7(6) . .
O2 S1 O3 114.8(5) . .
O1 S1 C20 105.8(9) . .
O2 S1 C20 102.5(7) . .
O3 S1 C20 102.8(6) . .
F2 C20 F3 106.8(18) . .
F2 C20 F1 108.9(18) . .
F3 C20 F1 105.6(14) . .
F2 C20 S1 113.9(14) . .
F3 C20 S1 110.8(14) . .
F1 C20 S1 110.4(13) . .
O4 S2 O4 95.6(35) 9 5
O4 S2 O4 95.6(35) 9 .
O4 S2 O4 95.6(35) 5 .
O4 S2 S2 121.2(26) 9 13
O4 S2 S2 121.2(26) 5 13
O4 S2 S2 121.2(26) . 13
O4 S2 F4 13.7(32) 9 9
O4 S2 F4 92.8(24) 5 9
O4 S2 F4 109.2(26) . 9
S2 S2 F4 112.5(18) 13 9
O4 S2 F4 92.8(24) 9 .
O4 S2 F4 109.2(26) 5 .
O4 S2 F4 13.7(32) . .
S2 S2 F4 112.5(18) 13 .
F4 S2 F4 106.3(20) 9 .
O4 S2 F4 109.2(26) 9 5
O4 S2 F4 13.7(32) 5 5
O4 S2 F4 92.8(24) . 5
S2 S2 F4 112.5(18) 13 5
F4 S2 F4 106.3(20) 9 5
F4 S2 F4 106.3(20) . 5
O4 S2 C21 121.2(26) 9 13
O4 S2 C21 121.2(26) 5 13
O4 S2 C21 121.2(26) . 13
S2 S2 C21 0.0(18) 13 13
F4 S2 C21 112.5(18) 9 13
F4 S2 C21 112.5(18) . 13
F4 S2 C21 112.5(18) 5 13
C21 O4 S2 17.5(26) . .
O4 C21 O4 114.6(31) 9 5
O4 C21 O4 114.6(31) 9 .
O4 C21 O4 114.6(31) 5 .
O4 C21 F4 13.1(36) 9 9
O4 C21 F4 105.6(34) 5 9
O4 C21 F4 127.7(35) . 9
O4 C21 F4 105.6(34) 9 .
O4 C21 F4 127.7(35) 5 .
O4 C21 F4 13.1(36) . .
F4 C21 F4 118.3(12) 9 .
O4 C21 F4 127.7(35) 9 5
O4 C21 F4 13.1(36) 5 5
O4 C21 F4 105.6(34) . 5
F4 C21 F4 118.3(12) 9 5
F4 C21 F4 118.3(12) . 5
O4 C21 S2 103.7(41) 9 13
O4 C21 S2 103.6(41) 5 13
O4 C21 S2 103.6(41) . 13
F4 C21 S2 97.6(27) 9 13
F4 C21 S2 97.6(26) . 13
F4 C21 S2 97.6(26) 5 13
C21 F4 S2 14.9(19) . .
O5 S3 O5 115.0(3) 9 .
O5 S3 O5 115.0(3) 9 5
O5 S3 O5 115.0(3) . 5
O5 S3 C22 103.1(4) 9 .
O5 S3 C22 103.1(4) . .
O5 S3 C22 103.1(4) 5 .
F5 C22 F5 105.5(10) 9 5
F5 C22 F5 105.4(10) 9 .
F5 C22 F5 105.4(10) 5 .
F5 C22 S3 113.2(9) 9 .
F5 C22 S3 113.3(9) 5 .
F5 C22 S3 113.2(9) . .
N30 C30 C31 180.0(10) . .
N31 C32 C33 165.7(19) . .
N32 C34 C35 154.2(20) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Os1 C1 2.050(9) .
Os1 Se2 2.5126(9) .
Os1 Se2 2.5137(8) 23_665
Os1 Se2 2.5150(8) 20_565
Os1 Se1 2.5162(11) .
Os1 Os1 2.6498(5) 8
Os1 Re1 2.6498(5) 8
Os1 Os1 2.6498(5) 11_455
Os1 Re1 2.6498(5) 11_455
Os1 Os1 2.6522(5) 23_665
Os1 Re1 2.6522(5) 23_665
Os1 Os1 2.6522(5) 20_565
Re1 C1 2.050(9) .
Re1 Se2 2.5126(9) .
Re1 Se2 2.5137(8) 23_665
Re1 Se2 2.5150(8) 20_565
Re1 Se1 2.5162(11) .
Re1 Os1 2.6498(5) 8
Re1 Re1 2.6498(5) 8
Re1 Os1 2.6498(5) 11_455
Re1 Re1 2.6498(5) 11_455
Re1 Os1 2.6522(5) 23_665
Re1 Re1 2.6522(5) 23_665
Re1 Os1 2.6522(5) 20_565
Se1 Re1 2.5161(11) 11_455
Se1 Os1 2.5161(11) 11_455
Se1 Re1 2.5161(11) 8
Se1 Os1 2.5161(11) 8
Se2 Re1 2.5138(8) 20_565
Se2 Os1 2.5138(8) 20_565
Se2 Re1 2.5150(8) 23_665
Se2 Os1 2.5150(8) 23_665
C1 N1 1.173(11) .
Cu1 N1 1.922(7) .
Cu1 N2 2.001(6) .
Cu1 N5 2.122(7) .
Cu1 N3 2.137(8) .
Cu1 N4 2.144(8) .
N2 C4 1.481(10) .
N2 C6 1.484(10) .
N2 C2 1.508(10) .
N3 C8 1.476(11) .
N3 C9 1.495(10) .
N3 C3 1.497(11) .
N4 C11 1.480(11) .
N4 C5 1.484(10) .
N4 C10 1.487(11) .
N5 C13 1.480(10) .
N5 C7 1.483(10) .
N5 C12 1.509(11) .
C2 C3 1.507(11) .
C4 C5 1.478(12) .
C6 C7 1.462(11) .
S1 O1 1.386(9) .
S1 O2 1.423(7) .
S1 O3 1.429(7) .
S1 C20 1.80(2) .
C20 F2 1.27(2) .
C20 F3 1.33(2) .
C20 F1 1.34(2) .
S2 O4 1.35(5) 9
S2 O4 1.35(5) 5
S2 O4 1.35(5) .
S2 S2 1.36(2) 13
S2 F4 1.61(3) 9
S2 F4 1.61(3) .
S2 F4 1.61(3) 5
S2 C21 1.78(4) 13
O4 C21 1.19(5) .
C21 O4 1.19(5) 9
C21 O4 1.19(5) 5
C21 F4 1.50(3) 9
C21 F4 1.50(3) .
C21 F4 1.50(3) 5
C21 S2 1.78(4) 13
S3 O5 1.447(6) 9
S3 O5 1.447(6) .
S3 O5 1.447(6) 5
S3 C22 1.82(2) .
C22 F5 1.340(9) 9
C22 F5 1.340(9) 5
C22 F5 1.341(9) .
N30 C30 1.12(2) .
C30 C31 1.44(2) .
N31 C32 1.31(2) .
C32 C33 1.53(2) .
N32 C34 1.33(3) .
C34 C35 1.60(2) .
