#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:11:53 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180064 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/10/7051020.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_7051020
loop_
_publ_author_name
'Santiago Uriel'
'Kamal Boubekeur'
'Patrick Batail'
'Jesus Orduna'
'André Perrin'
_publ_section_title
;
 Inertness of the [Re6Se5Cl3]5+ cluster core to substitution by
 OH− in organic solutions: synthesis, structural and liquid
 secondary ion mass spectroscopy characterization of K(H2O)2[Re6Se5Cl9]
 and (n-Bu4N)[Re6Se5Cl9] and the crystal structure of
 (n-Bu4N)2[Re6Se6Cl8]
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              737
_journal_page_last               740
_journal_paper_doi               10.1039/b005231k
_journal_volume                  25
_journal_year                    2001
_chemical_formula_moiety         '(C16 H36 N 1+, Re6 Se5 Cl9 1-'
_chemical_formula_structural     '((C4H9)4N) (Re6Se5Cl9)'
_chemical_formula_sum            'C16 H36 Cl9 N Re6 Se5'
_chemical_formula_weight         2073.51
_chemical_name_common            (nBu4N)[Re6Se5Cl9]
_chemical_name_systematic
;
tetra-n-butylammonium penta-μeq3-seleno-tri-μeq3-chloro-
hexachloro-octahedro-hexarhenate(III)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                100.83(3)
_cell_angle_beta                 99.62(3)
_cell_angle_gamma                87.51(3)
_cell_formula_units_Z            2
_cell_length_a                   10.775(2)
_cell_length_b                   17.101(3)
_cell_length_c                   10.602(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.4
_cell_measurement_theta_min      10.1
_cell_volume                     1891.6(7)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS'
_computing_data_reduction        'XCAD4 (Harms, 1993)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       ω--2θ
_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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_refln_scan_width         1.00
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6715
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    24.580
_exptl_absorpt_correction_T_max  0.6319
_exptl_absorpt_correction_T_min  0.3135
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'SHELXTL (Sheldrick, 1995)'
_exptl_crystal_colour            'intense red'
_exptl_crystal_density_diffrn    3.640
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       paralelepipedic
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.050
_refine_diff_density_min         -2.605
_refine_diff_density_rms         0.531
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.188
_refine_ls_goodness_of_fit_ref   1.311
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         6333
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.215
_refine_ls_restrained_S_obs      1.309
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0807P)²+5.6379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1545
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                3946
_reflns_number_total             6334
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005231k.txt
_cod_data_source_block           tbarese
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051020
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
_atom_site_disorder_group
Re1 Re -0.07095(7) 0.08809(4) 0.59226(8) 0.0277(2) Uani 1 d . .
Re2 Re -0.10200(7) 0.01684(5) 0.34947(8) 0.0287(2) Uani 1 d . .
Re3 Re 0.12110(7) 0.06371(4) 0.46911(8) 0.0275(2) Uani 1 d . .
Re4 Re 0.14001(8) 0.48479(5) 0.41875(9) 0.0320(2) Uani 1 d . .
Re5 Re 0.06915(8) 0.43244(5) 0.61049(9) 0.0323(2) Uani 1 d . .
Re6 Re -0.07620(8) 0.41496(5) 0.38497(9) 0.0309(2) Uani 1 d . .
Se1 Se 0.1467(3) 0.1291(2) 0.7010(3) 0.0381(11) Uani 0.64(2) d P 1
Se2 Se -0.0502(2) 0.16146(14) 0.4152(3) 0.0378(10) Uani 0.74(2) d P 1
Se3 Se 0.2817(2) -0.0393(2) 0.5277(3) 0.0400(11) Uani 0.66(2) d P 1
Se4 Se 0.0864(3) -0.0063(2) 0.2375(3) 0.0382(12) Uani 0.51(2) d P 1
Se5 Se -0.0051(3) 0.4687(2) 0.2054(3) 0.0425(12) Uani 0.65(2) d P 1
Se6 Se 0.1279(3) 0.3392(2) 0.4181(3) 0.0400(11) Uani 0.67(2) d P 1
Se7 Se 0.2738(3) 0.5017(2) 0.6386(3) 0.0410(12) Uani 0.63(2) d P 1
Se8 Se 0.1397(3) 0.6322(2) 0.4261(3) 0.0364(13) Uani 0.45(2) d P 1
Cl1 Cl 0.1467(3) 0.1291(2) 0.7010(3) 0.0381(11) Uani 0.36(2) d P 2
Cl2 Cl -0.0502(2) 0.16146(14) 0.4152(3) 0.0378(10) Uani 0.26(2) d P 2
Cl3 Cl 0.2817(2) -0.0393(2) 0.5277(3) 0.0400(11) Uani 0.34(2) d P 2
Cl4 Cl 0.0864(3) -0.0063(2) 0.2375(3) 0.0382(12) Uani 0.49(2) d P 2
Cl5 Cl -0.0051(3) 0.4687(2) 0.2054(3) 0.0425(12) Uani 0.35(2) d P 2
Cl6 Cl 0.1279(3) 0.3392(2) 0.4181(3) 0.0400(11) Uani 0.33(2) d P 2
Cl7 Cl 0.2738(3) 0.5017(2) 0.6386(3) 0.0410(12) Uani 0.37(2) d P 2
Cl8 Cl 0.1397(3) 0.6322(2) 0.4261(3) 0.0364(13) Uani 0.55(2) d P 2
Cl10 Cl -0.1601(6) 0.1993(3) 0.7123(6) 0.0472(15) Uani 1 d . .
Cl20 Cl -0.2294(7) 0.0360(4) 0.1541(7) 0.067(2) Uani 1 d . .
Cl30 Cl 0.2757(6) 0.1442(4) 0.4273(7) 0.059(2) Uani 1 d . .
Cl40 Cl 0.3206(6) 0.4671(4) 0.3168(7) 0.058(2) Uani 1 d . .
Cl50 Cl 0.1536(7) 0.3452(4) 0.7502(7) 0.064(2) Uani 1 d . .
Cl60 Cl -0.1749(5) 0.3055(3) 0.2407(6) 0.048(2) Uani 1 d . .
N1 N 0.4514(16) 0.2472(10) 0.0545(16) 0.033(4) Uani 1 d . .
C1 C 0.5264(21) 0.3185(14) 0.0443(20) 0.041(6) Uani 1 d . .
H1A H 0.5145(21) 0.3611(14) 0.1159(20) 0.049 Uiso 1 calc R .
H1B H 0.6149(21) 0.3037(14) 0.0560(20) 0.049 Uiso 1 calc R .
C2 C 0.4956(23) 0.3506(17) -0.0795(30) 0.064(8) Uani 1 d . .
H2A H 0.4108(23) 0.3728(17) -0.0881(30) 0.077 Uiso 1 calc R .
H2B H 0.5007(23) 0.3084(17) -0.1537(30) 0.077 Uiso 1 calc R .
C3 C 0.5920(27) 0.4161(17) -0.0738(29) 0.064(8) Uani 1 d . .
H3A H 0.5617(27) 0.4455(17) -0.1429(29) 0.077 Uiso 1 calc R .
H3B H 0.5939(27) 0.4529(17) 0.0081(29) 0.077 Uiso 1 calc R .
C4 C 0.7241(26) 0.3887(18) -0.0860(30) 0.073(9) Uani 1 d . .
H4A H 0.7755(26) 0.4340(18) -0.0812(30) 0.109 Uiso 1 calc R .
H4B H 0.7246(26) 0.3536(18) -0.1680(30) 0.109 Uiso 1 calc R .
H4C H 0.7569(26) 0.3610(18) -0.0165(30) 0.109 Uiso 1 calc R .
C5 C 0.5046(19) 0.2191(13) 0.1825(19) 0.035(5) Uani 1 d . .
H5A H 0.4632(19) 0.1699(13) 0.1831(19) 0.042 Uiso 1 calc R .
H5B H 0.5933(19) 0.2067(13) 0.1827(19) 0.042 Uiso 1 calc R .
C6 C 0.4915(22) 0.2756(14) 0.3059(22) 0.044(6) Uani 1 d . .
H6A H 0.4032(22) 0.2838(14) 0.3133(22) 0.053 Uiso 1 calc R .
H6B H 0.5270(22) 0.3266(14) 0.3050(22) 0.053 Uiso 1 calc R .
C7 C 0.5593(21) 0.2417(14) 0.4196(19) 0.043(6) Uani 1 d . .
H7A H 0.6491(21) 0.2393(14) 0.4178(19) 0.052 Uiso 1 calc R .
H7B H 0.5307(21) 0.1880(14) 0.4149(19) 0.052 Uiso 1 calc R .
C8 C 0.5331(24) 0.2939(18) 0.5443(23) 0.062(8) Uani 1 d . .
H8A H 0.5762(24) 0.2725(18) 0.6174(23) 0.093 Uiso 1 calc R .
H8B H 0.4442(24) 0.2957(18) 0.5459(23) 0.093 Uiso 1 calc R .
H8C H 0.5623(24) 0.3468(18) 0.5488(23) 0.093 Uiso 1 calc R .
C9 C 0.4641(23) 0.1808(14) -0.0619(27) 0.053(7) Uani 1 d . .
H9A H 0.4213(23) 0.1342(14) -0.0515(27) 0.063 Uiso 1 calc R .
H9B H 0.4206(23) 0.1978(14) -0.1401(27) 0.063 Uiso 1 calc R .
C10 C 0.5932(22) 0.1572(14) -0.0812(28) 0.057(8) Uani 1 d . .
H10A H 0.6386(22) 0.1377(14) -0.0061(28) 0.068 Uiso 1 calc R .
H10B H 0.6381(22) 0.2020(14) -0.0950(28) 0.068 Uiso 1 calc R .
C11 C 0.5797(30) 0.0897(18) -0.2046(34) 0.080(10) Uani 1 d . .
H11A H 0.5078(30) 0.1024(18) -0.2659(34) 0.096 Uiso 1 calc R .
H11B H 0.6539(30) 0.0898(18) -0.2453(34) 0.096 Uiso 1 calc R .
C12 C 0.5652(39) 0.0152(26) -0.1830(47) 0.135(17) Uani 1 d . .
H12A H 0.5579(39) -0.0218(26) -0.2640(47) 0.202 Uiso 1 calc R .
H12B H 0.4904(39) 0.0137(26) -0.1454(47) 0.202 Uiso 1 calc R .
H12C H 0.6369(39) 0.0011(26) -0.1244(47) 0.202 Uiso 1 calc R .
C13 C 0.3163(20) 0.2705(14) 0.0453(23) 0.043(6) Uani 1 d . .
H13A H 0.2873(20) 0.2839(14) -0.0398(23) 0.051 Uiso 1 calc R .
H13B H 0.3082(20) 0.3180(14) 0.1098(23) 0.051 Uiso 1 calc R .
C14 C 0.2298(18) 0.2057(14) 0.0659(23) 0.040(6) Uani 1 d . .
H14A H 0.2413(18) 0.1567(14) 0.0060(23) 0.048 Uiso 1 calc R .
H14B H 0.2525(18) 0.1955(14) 0.1539(23) 0.048 Uiso 1 calc R .
C15 C 0.0937(21) 0.2321(13) 0.0438(21) 0.042(6) Uani 1 d . .
H15A H 0.0741(21) 0.2475(13) -0.0410(21) 0.051 Uiso 1 calc R .
H15B H 0.0813(21) 0.2785(13) 0.1089(21) 0.051 Uiso 1 calc R .
C16 C 0.0024(22) 0.1663(15) 0.0504(22) 0.049(6) Uani 1 d . .
H16A H -0.0827(22) 0.1858(15) 0.0356(22) 0.073 Uiso 1 calc R .
H16B H 0.0202(22) 0.1517(15) 0.1348(22) 0.073 Uiso 1 calc R .
H16C H 0.0131(22) 0.1206(15) -0.0151(22) 0.073 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'
Cl Cl 0.1484 0.1585 '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'
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
Cl10 Re1 Cl2 92.2(2) . . ?
Cl10 Re1 Se2 92.2(2) . . ?
Cl10 Re1 Cl1 91.8(2) . . ?
Cl2 Re1 Cl1 89.63(10) . . ?
Cl10 Re1 Se1 91.8(2) . . ?
Se2 Re1 Se1 89.63(10) . . ?
Cl10 Re1 Cl3 92.4(2) . 2_556 ?
Cl2 Re1 Cl3 89.59(10) . 2_556 ?
Cl1 Re1 Cl3 175.80(10) . 2_556 ?
Cl10 Re1 Se3 92.4(2) . 2_556 ?
Se2 Re1 Se3 89.59(10) . 2_556 ?
Se1 Re1 Se3 175.80(10) . 2_556 ?
Cl10 Re1 Cl4 91.4(2) . 2_556 ?
Cl2 Re1 Cl4 176.35(10) . 2_556 ?
Cl1 Re1 Cl4 90.43(11) . 2_556 ?
Cl3 Re1 Cl4 90.09(11) 2_556 2_556 ?
Cl10 Re1 Se4 91.4(2) . 2_556 ?
Se2 Re1 Se4 176.35(10) . 2_556 ?
Se1 Re1 Se4 90.43(11) . 2_556 ?
Se3 Re1 Se4 90.09(11) 2_556 2_556 ?
Cl10 Re1 Re3 135.2(2) . . ?
Cl2 Re1 Re3 58.82(7) . . ?
Se2 Re1 Re3 58.82(7) . . ?
Cl1 Re1 Re3 58.01(8) . . ?
Se1 Re1 Re3 58.01(8) . . ?
Cl3 Re1 Re3 118.22(8) 2_556 . ?
Se3 Re1 Re3 118.22(8) 2_556 . ?
Cl4 Re1 Re3 118.31(8) 2_556 . ?
Se4 Re1 Re3 118.31(8) 2_556 . ?
Cl10 Re1 Re2 135.8(2) . . ?
Cl2 Re1 Re2 58.74(7) . . ?
Se2 Re1 Re2 58.74(7) . . ?
Cl1 Re1 Re2 118.04(8) . . ?
Se1 Re1 Re2 118.04(8) . . ?
Cl3 Re1 Re2 58.19(8) 2_556 . ?
Se3 Re1 Re2 58.19(8) 2_556 . ?
Cl4 Re1 Re2 118.18(8) 2_556 . ?
Se4 Re1 Re2 118.18(8) 2_556 . ?
Re3 Re1 Re2 60.04(4) . . ?
Cl10 Re1 Re2 134.3(2) . 2_556 ?
Cl2 Re1 Re2 118.77(7) . 2_556 ?
Se2 Re1 Re2 118.77(7) . 2_556 ?
Cl1 Re1 Re2 58.56(7) . 2_556 ?
Se1 Re1 Re2 58.56(7) . 2_556 ?
Cl3 Re1 Re2 118.44(8) 2_556 2_556 ?
Se3 Re1 Re2 118.44(8) 2_556 2_556 ?
Cl4 Re1 Re2 58.37(8) 2_556 2_556 ?
Se4 Re1 Re2 58.37(8) 2_556 2_556 ?
Re3 Re1 Re2 59.96(4) . 2_556 ?
Re2 Re1 Re2 89.92(5) . 2_556 ?
Cl20 Re2 Cl3 92.6(2) . 2_556 ?
Cl20 Re2 Se3 92.6(2) . 2_556 ?
Cl20 Re2 Cl4 90.5(2) . . ?
Cl3 Re2 Cl4 176.86(11) 2_556 . ?
Cl20 Re2 Se4 90.5(2) . . ?
Se3 Re2 Se4 176.86(11) 2_556 . ?
Cl20 Re2 Se2 92.6(2) . . ?
Se3 Re2 Se2 89.74(10) 2_556 . ?
Se4 Re2 Se2 89.88(10) . . ?
Cl20 Re2 Cl2 92.6(2) . . ?
Cl3 Re2 Cl2 89.74(10) 2_556 . ?
Cl4 Re2 Cl2 89.88(10) . . ?
Cl20 Re2 Cl1 91.3(2) . 2_556 ?
Cl3 Re2 Cl1 89.46(10) 2_556 2_556 ?
Cl4 Re2 Cl1 90.71(11) . 2_556 ?
Cl2 Re2 Cl1 176.07(10) . 2_556 ?
Cl20 Re2 Se1 91.3(2) . 2_556 ?
Se3 Re2 Se1 89.46(10) 2_556 2_556 ?
Se4 Re2 Se1 90.71(11) . 2_556 ?
Se2 Re2 Se1 176.07(10) . 2_556 ?
Cl20 Re2 Re1 136.3(2) . . ?
Cl3 Re2 Re1 58.86(8) 2_556 . ?
Se3 Re2 Re1 58.86(8) 2_556 . ?
Cl4 Re2 Re1 118.43(9) . . ?
Se4 Re2 Re1 118.43(9) . . ?
Se2 Re2 Re1 58.31(7) . . ?
Cl2 Re2 Re1 58.31(7) . . ?
Cl1 Re2 Re1 118.13(8) 2_556 . ?
Se1 Re2 Re1 118.13(8) 2_556 . ?
Cl20 Re2 Re3 135.2(2) . 2_556 ?
Cl3 Re2 Re3 58.87(7) 2_556 2_556 ?
Se3 Re2 Re3 58.87(7) 2_556 2_556 ?
Cl4 Re2 Re3 118.74(8) . 2_556 ?
Se4 Re2 Re3 118.74(8) . 2_556 ?
Se2 Re2 Re3 118.45(8) . 2_556 ?
Cl2 Re2 Re3 118.45(8) . 2_556 ?
Cl1 Re2 Re3 57.98(8) 2_556 2_556 ?
Se1 Re2 Re3 57.98(8) 2_556 2_556 ?
Re1 Re2 Re3 60.15(3) . 2_556 ?
Cl20 Re2 Re3 134.7(2) . . ?
Cl3 Re2 Re3 118.80(8) 2_556 . ?
Se3 Re2 Re3 118.80(8) 2_556 . ?
Cl4 Re2 Re3 58.48(8) . . ?
Se4 Re2 Re3 58.48(8) . . ?
Se2 Re2 Re3 58.65(7) . . ?
Cl2 Re2 Re3 58.65(7) . . ?
Cl1 Re2 Re3 118.59(8) 2_556 . ?
Se1 Re2 Re3 118.59(8) 2_556 . ?
Re1 Re2 Re3 59.95(4) . . ?
Re3 Re2 Re3 90.00(4) 2_556 . ?
Cl30 Re3 Cl1 92.0(2) . . ?
Cl30 Re3 Se1 92.0(2) . . ?
Cl30 Re3 Cl4 91.0(2) . . ?
Cl1 Re3 Cl4 177.05(10) . . ?
Cl30 Re3 Se4 91.0(2) . . ?
Se1 Re3 Se4 177.05(10) . . ?
Cl30 Re3 Se2 91.9(2) . . ?
Se1 Re3 Se2 89.85(10) . . ?
Se4 Re3 Se2 89.90(11) . . ?
Cl30 Re3 Cl2 91.9(2) . . ?
Cl1 Re3 Cl2 89.85(10) . . ?
Cl4 Re3 Cl2 89.90(11) . . ?
Cl30 Re3 Se3 91.9(2) . . ?
Se1 Re3 Se3 89.60(11) . . ?
Se4 Re3 Se3 90.46(11) . . ?
Se2 Re3 Se3 176.14(9) . . ?
Cl30 Re3 Cl3 91.9(2) . . ?
Cl1 Re3 Cl3 89.60(11) . . ?
Cl4 Re3 Cl3 90.46(11) . . ?
Cl2 Re3 Cl3 176.14(9) . . ?
Cl30 Re3 Re1 135.4(2) . . ?
Cl1 Re3 Re1 58.90(7) . . ?
Se1 Re3 Re1 58.90(7) . . ?
Cl4 Re3 Re1 118.61(9) . . ?
Se4 Re3 Re1 118.61(9) . . ?
Se2 Re3 Re1 58.30(7) . . ?
Cl2 Re3 Re1 58.30(7) . . ?
Se3 Re3 Re1 118.31(8) . . ?
Cl3 Re3 Re1 118.31(8) . . ?
Cl30 Re3 Re2 135.4(2) . 2_556 ?
Cl1 Re3 Re2 58.90(7) . 2_556 ?
Se1 Re3 Re2 58.90(7) . 2_556 ?
Cl4 Re3 Re2 118.79(8) . 2_556 ?
Se4 Re3 Re2 118.79(8) . 2_556 ?
Se2 Re3 Re2 118.42(8) . 2_556 ?
Cl2 Re3 Re2 118.42(8) . 2_556 ?
Se3 Re3 Re2 58.18(8) . 2_556 ?
Cl3 Re3 Re2 58.18(8) . 2_556 ?
Re1 Re3 Re2 60.14(4) . 2_556 ?
Cl30 Re3 Re2 134.6(2) . . ?
Cl1 Re3 Re2 118.89(8) . . ?
Se1 Re3 Re2 118.89(8) . . ?
Cl4 Re3 Re2 58.61(8) . . ?
Se4 Re3 Re2 58.61(8) . . ?
Se2 Re3 Re2 58.56(7) . . ?
Cl2 Re3 Re2 58.56(7) . . ?
Se3 Re3 Re2 118.57(8) . . ?
Cl3 Re3 Re2 118.57(8) . . ?
Re1 Re3 Re2 60.01(4) . . ?
Re2 Re3 Re2 90.00(4) 2_556 . ?
Cl40 Re4 Cl6 92.2(2) . . ?
Cl40 Re4 Se6 92.2(2) . . ?
Cl40 Re4 Cl7 91.0(2) . . ?
Cl6 Re4 Cl7 89.43(10) . . ?
Cl40 Re4 Se7 91.0(2) . . ?
Se6 Re4 Se7 89.43(10) . . ?
Cl40 Re4 Se5 92.4(2) . . ?
Se6 Re4 Se5 90.30(10) . . ?
Se7 Re4 Se5 176.59(11) . . ?
Cl40 Re4 Cl5 92.4(2) . . ?
Cl6 Re4 Cl5 90.30(10) . . ?
Cl7 Re4 Cl5 176.59(11) . . ?
Cl40 Re4 Cl8 91.4(2) . . ?
Cl6 Re4 Cl8 176.33(11) . . ?
Cl7 Re4 Cl8 90.56(11) . . ?
Cl5 Re4 Cl8 89.49(11) . . ?
Cl40 Re4 Se8 91.4(2) . . ?
Se6 Re4 Se8 176.33(11) . . ?
Se7 Re4 Se8 90.56(11) . . ?
Se5 Re4 Se8 89.49(11) . . ?
Cl40 Re4 Re6 134.2(2) . 2_566 ?
Cl6 Re4 Re6 118.56(9) . 2_566 ?
Se6 Re4 Re6 118.56(9) . 2_566 ?
Cl7 Re4 Re6 58.96(8) . 2_566 ?
Se7 Re4 Re6 58.96(8) . 2_566 ?
Se5 Re4 Re6 118.35(8) . 2_566 ?
Cl5 Re4 Re6 118.35(8) . 2_566 ?
Cl8 Re4 Re6 58.50(9) . 2_566 ?
Se8 Re4 Re6 58.50(9) . 2_566 ?
Cl40 Re4 Re5 134.9(2) . . ?
Cl6 Re4 Re5 58.52(8) . . ?
Se6 Re4 Re5 58.52(8) . . ?
Cl7 Re4 Re5 58.50(8) . . ?
Se7 Re4 Re5 58.50(8) . . ?
Se5 Re4 Re5 118.62(8) . . ?
Cl5 Re4 Re5 118.62(8) . . ?
Cl8 Re4 Re5 118.53(9) . . ?
Se8 Re4 Re5 118.53(9) . . ?
Re6 Re4 Re5 60.04(4) 2_566 . ?
Cl40 Re4 Re6 136.0(2) . . ?
Cl6 Re4 Re6 58.92(7) . . ?
Se6 Re4 Re6 58.92(7) . . ?
Cl7 Re4 Re6 118.49(8) . . ?
Se7 Re4 Re6 118.49(8) . . ?
Se5 Re4 Re6 58.63(8) . . ?
Cl5 Re4 Re6 58.63(8) . . ?
Cl8 Re4 Re6 118.03(8) . . ?
Se8 Re4 Re6 118.03(8) . . ?
Re6 Re4 Re6 89.81(5) 2_566 . ?
Re5 Re4 Re6 59.99(4) . . ?
Cl50 Re5 Cl8 90.6(2) . 2_566 ?
Cl50 Re5 Se8 90.6(2) . 2_566 ?
Cl50 Re5 Se6 91.4(2) . . ?
Se8 Re5 Se6 90.10(11) 2_566 . ?
Cl50 Re5 Cl6 91.4(2) . . ?
Cl8 Re5 Cl6 90.10(11) 2_566 . ?
Cl50 Re5 Se7 92.5(2) . . ?
Se8 Re5 Se7 176.97(11) 2_566 . ?
Se6 Re5 Se7 89.61(11) . . ?
Cl50 Re5 Cl7 92.5(2) . . ?
Cl8 Re5 Cl7 176.97(11) 2_566 . ?
Cl6 Re5 Cl7 89.61(11) . . ?
Cl50 Re5 Cl5 91.9(2) . 2_566 ?
Cl8 Re5 Cl5 89.89(11) 2_566 2_566 ?
Cl6 Re5 Cl5 176.66(10) . 2_566 ?
Cl7 Re5 Cl5 90.22(11) . 2_566 ?
Cl50 Re5 Se5 91.9(2) . 2_566 ?
Se8 Re5 Se5 89.89(11) 2_566 2_566 ?
Se6 Re5 Se5 176.66(10) . 2_566 ?
Se7 Re5 Se5 90.22(11) . 2_566 ?
Cl50 Re5 Re4 135.6(2) . . ?
Cl8 Re5 Re4 118.72(9) 2_566 . ?
Se8 Re5 Re4 118.72(9) 2_566 . ?
Se6 Re5 Re4 58.63(7) . . ?
Cl6 Re5 Re4 58.63(7) . . ?
Se7 Re5 Re4 58.70(8) . . ?
Cl7 Re5 Re4 58.70(8) . . ?
Cl5 Re5 Re4 118.59(8) 2_566 . ?
Se5 Re5 Re4 118.59(8) 2_566 . ?
Cl50 Re5 Re6 134.3(2) . . ?
Cl8 Re5 Re6 58.70(9) 2_566 . ?
Se8 Re5 Re6 58.70(9) 2_566 . ?
Se6 Re5 Re6 58.97(7) . . ?
Cl6 Re5 Re6 58.97(7) . . ?
Se7 Re5 Re6 118.71(9) . . ?
Cl7 Re5 Re6 118.71(9) . . ?
Cl5 Re5 Re6 118.36(8) 2_566 . ?
Se5 Re5 Re6 118.36(8) 2_566 . ?
Re4 Re5 Re6 60.02(4) . . ?
Cl50 Re5 Re6 135.9(2) . 2_566 ?
Cl8 Re5 Re6 118.65(8) 2_566 2_566 ?
Se8 Re5 Re6 118.65(8) 2_566 2_566 ?
Se6 Re5 Re6 118.59(8) . 2_566 ?
Cl6 Re5 Re6 118.59(8) . 2_566 ?
Se7 Re5 Re6 59.00(7) . 2_566 ?
Cl7 Re5 Re6 59.00(7) . 2_566 ?
Cl5 Re5 Re6 58.63(8) 2_566 2_566 ?
Se5 Re5 Re6 58.63(8) 2_566 2_566 ?
Re4 Re5 Re6 59.97(4) . 2_566 ?
Re6 Re5 Re6 89.79(5) . 2_566 ?
Cl60 Re6 Cl8 90.8(2) . 2_566 ?
Cl60 Re6 Se8 90.8(2) . 2_566 ?
Cl60 Re6 Se5 92.7(2) . . ?
Se8 Re6 Se5 176.52(10) 2_566 . ?
Cl60 Re6 Cl5 92.7(2) . . ?
Cl8 Re6 Cl5 176.52(10) 2_566 . ?
Cl60 Re6 Se6 91.9(2) . . ?
Se8 Re6 Se6 89.54(11) 2_566 . ?
Se5 Re6 Se6 89.99(11) . . ?
Cl60 Re6 Cl6 91.9(2) . . ?
Cl8 Re6 Cl6 89.54(11) 2_566 . ?
Cl5 Re6 Cl6 89.99(11) . . ?
Cl60 Re6 Cl7 91.8(2) . 2_566 ?
Cl8 Re6 Cl7 90.46(11) 2_566 2_566 ?
Cl5 Re6 Cl7 89.79(11) . 2_566 ?
Cl6 Re6 Cl7 176.36(10) . 2_566 ?
Cl60 Re6 Se7 91.8(2) . 2_566 ?
Se8 Re6 Se7 90.46(11) 2_566 2_566 ?
Se5 Re6 Se7 89.79(11) . 2_566 ?
Se6 Re6 Se7 176.36(10) . 2_566 ?
Cl60 Re6 Re4 134.2(2) . 2_566 ?
Cl8 Re6 Re4 58.83(8) 2_566 2_566 ?
Se8 Re6 Re4 58.83(8) 2_566 2_566 ?
Se5 Re6 Re4 118.57(8) . 2_566 ?
Cl5 Re6 Re4 118.57(8) . 2_566 ?
Se6 Re6 Re4 118.62(8) . 2_566 ?
Cl6 Re6 Re4 118.62(8) . 2_566 ?
Cl7 Re6 Re4 58.48(8) 2_566 2_566 ?
Se7 Re6 Re4 58.48(8) 2_566 2_566 ?
Cl60 Re6 Re5 134.3(2) . . ?
Cl8 Re6 Re5 58.38(8) 2_566 . ?
Se8 Re6 Re5 58.38(8) 2_566 . ?
Se5 Re6 Re5 118.60(8) . . ?
Cl5 Re6 Re5 118.60(8) . . ?
Se6 Re6 Re5 58.36(8) . . ?
Cl6 Re6 Re5 58.36(8) . . ?
Cl7 Re6 Re5 118.74(9) 2_566 . ?
Se7 Re6 Re5 118.74(9) 2_566 . ?
Re4 Re6 Re5 60.26(4) 2_566 . ?
Cl60 Re6 Re4 135.6(2) . . ?
Cl8 Re6 Re4 118.35(8) 2_566 . ?
Se8 Re6 Re4 118.35(8) 2_566 . ?
Se5 Re6 Re4 58.62(8) . . ?
Cl5 Re6 Re4 58.62(8) . . ?
Se6 Re6 Re4 58.42(7) . . ?
Cl6 Re6 Re4 58.42(7) . . ?
Cl7 Re6 Re4 118.55(7) 2_566 . ?
Se7 Re6 Re4 118.55(7) 2_566 . ?
Re4 Re6 Re4 90.19(5) 2_566 . ?
Re5 Re6 Re4 59.98(4) . . ?
Re3 Se1 Re1 63.09(7) . . ?
Re3 Se1 Re2 63.12(7) . 2_556 ?
Re1 Se1 Re2 62.91(7) . 2_556 ?
Re1 Se2 Re2 62.96(7) . . ?
Re1 Se2 Re3 62.88(7) . . ?
Re2 Se2 Re3 62.79(7) . . ?
Re2 Se3 Re1 62.96(7) 2_556 2_556 ?
Re2 Se3 Re3 62.95(7) 2_556 . ?
Re1 Se3 Re3 62.86(7) 2_556 . ?
Re3 Se4 Re2 62.91(9) . . ?
Re3 Se4 Re1 62.86(8) . 2_556 ?
Re2 Se4 Re1 62.78(8) . 2_556 ?
Re5 Se5 Re4 63.01(8) 2_566 . ?
Re5 Se5 Re6 62.77(8) 2_566 . ?
Re4 Se5 Re6 62.75(8) . . ?
Re5 Se6 Re4 62.85(8) . . ?
Re5 Se6 Re6 62.67(8) . . ?
Re4 Se6 Re6 62.65(7) . . ?
Re5 Se7 Re4 62.81(7) . . ?
Re5 Se7 Re6 62.67(7) . 2_566 ?
Re4 Se7 Re6 62.55(7) . 2_566 ?
Re5 Se8 Re6 62.92(8) 2_566 2_566 ?
Re5 Se8 Re4 63.08(8) 2_566 . ?
Re6 Se8 Re4 62.67(8) 2_566 . ?
Re3 Cl1 Re1 63.09(7) . . ?
Re3 Cl1 Re2 63.12(7) . 2_556 ?
Re1 Cl1 Re2 62.91(7) . 2_556 ?
Re1 Cl2 Re2 62.96(7) . . ?
Re1 Cl2 Re3 62.88(7) . . ?
Re2 Cl2 Re3 62.79(7) . . ?
Re2 Cl3 Re1 62.96(7) 2_556 2_556 ?
Re2 Cl3 Re3 62.95(7) 2_556 . ?
Re1 Cl3 Re3 62.86(7) 2_556 . ?
Re3 Cl4 Re2 62.91(9) . . ?
Re3 Cl4 Re1 62.86(8) . 2_556 ?
Re2 Cl4 Re1 62.78(8) . 2_556 ?
Re5 Cl5 Re4 63.01(8) 2_566 . ?
Re5 Cl5 Re6 62.77(8) 2_566 . ?
Re4 Cl5 Re6 62.75(8) . . ?
Re5 Cl6 Re4 62.85(8) . . ?
Re5 Cl6 Re6 62.67(8) . . ?
Re4 Cl6 Re6 62.65(7) . . ?
Re5 Cl7 Re4 62.81(7) . . ?
Re5 Cl7 Re6 62.67(7) . 2_566 ?
Re4 Cl7 Re6 62.55(7) . 2_566 ?
Re5 Cl8 Re6 62.92(8) 2_566 2_566 ?
Re5 Cl8 Re4 63.08(8) 2_566 . ?
Re6 Cl8 Re4 62.67(8) 2_566 . ?
C13 N1 C1 108.8(17) . . ?
C13 N1 C9 107.5(17) . . ?
C1 N1 C9 108.7(16) . . ?
C13 N1 C5 112.9(16) . . ?
C1 N1 C5 108.8(15) . . ?
C9 N1 C5 110.2(17) . . ?
C2 C1 N1 116.8(18) . . ?
C1 C2 C3 107.6(21) . . ?
C4 C3 C2 116.6(25) . . ?
C6 C5 N1 116.7(17) . . ?
C5 C6 C7 109.2(18) . . ?
C6 C7 C8 109.1(20) . . ?
C10 C9 N1 115.9(20) . . ?
C9 C10 C11 105.6(21) . . ?
C12 C11 C10 115.6(35) . . ?
N1 C13 C14 114.5(18) . . ?
C15 C14 C13 110.5(19) . . ?
C14 C15 C16 112.5(20) . . ?
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 Cl10 2.345(5) . ?
Re1 Cl2 2.490(3) . ?
Re1 Se2 2.490(3) . ?
Re1 Cl1 2.501(3) . ?
Re1 Se1 2.501(3) . ?
Re1 Cl3 2.504(3) 2_556 ?
Re1 Se3 2.504(3) 2_556 ?
Re1 Cl4 2.513(3) 2_556 ?
Re1 Se4 2.513(3) 2_556 ?
Re1 Re3 2.6046(13) . ?
Re1 Re2 2.6060(14) . ?
Re1 Re2 2.6106(14) 2_556 ?
Re2 Cl20 2.355(6) . ?
Re2 Cl3 2.486(3) 2_556 ?
Re2 Se3 2.486(3) 2_556 ?
Re2 Cl4 2.500(3) . ?
Re2 Se4 2.500(3) . ?
Re2 Se2 2.501(3) . ?
Re2 Cl2 2.501(3) . ?
Re2 Cl1 2.502(3) 2_556 ?
Re2 Se1 2.502(3) 2_556 ?
Re2 Re3 2.6061(13) 2_556 ?
Re2 Re3 2.6070(14) . ?
Re3 Cl30 2.354(6) . ?
Re3 Cl1 2.477(3) . ?
Re3 Se1 2.477(3) . ?
Re3 Cl4 2.496(3) . ?
Re3 Se4 2.496(3) . ?
Re3 Se2 2.504(3) . ?
Re3 Cl2 2.504(3) . ?
Re3 Se3 2.505(3) . ?
Re3 Cl3 2.505(3) . ?
Re3 Re2 2.6060(13) 2_556 ?
Re4 Cl40 2.362(6) . ?
Re4 Cl6 2.498(3) . ?
Re4 Se6 2.498(3) . ?
Re4 Cl7 2.501(3) . ?
Re4 Se7 2.501(3) . ?
Re4 Se5 2.501(3) . ?
Re4 Cl5 2.501(3) . ?
Re4 Cl8 2.507(3) . ?
Re4 Se8 2.507(3) . ?
Re4 Re6 2.603(2) 2_566 ?
Re4 Re5 2.6035(14) . ?
Re4 Re6 2.6045(13) . ?
Re5 Cl50 2.347(6) . ?
Re5 Cl8 2.490(3) 2_566 ?
Re5 Se8 2.490(3) 2_566 ?
Re5 Se6 2.495(3) . ?
Re5 Cl6 2.495(3) . ?
Re5 Se7 2.496(3) . ?
Re5 Cl7 2.496(3) . ?
Re5 Cl5 2.501(3) 2_566 ?
Re5 Se5 2.501(3) 2_566 ?
Re5 Re6 2.6038(15) . ?
Re5 Re6 2.6051(12) 2_566 ?
Re6 Cl60 2.351(5) . ?
Re6 Cl8 2.499(3) 2_566 ?
Re6 Se8 2.499(3) 2_566 ?
Re6 Se5 2.502(3) . ?
Re6 Cl5 2.502(3) . ?
Re6 Se6 2.511(3) . ?
Re6 Cl6 2.511(3) . ?
Re6 Cl7 2.514(3) 2_566 ?
Re6 Se7 2.514(3) 2_566 ?
Re6 Re4 2.603(2) 2_566 ?
Se1 Re2 2.502(3) 2_556 ?
Se3 Re2 2.486(3) 2_556 ?
Se3 Re1 2.504(3) 2_556 ?
Se4 Re1 2.513(3) 2_556 ?
Se5 Re5 2.501(3) 2_566 ?
Se7 Re6 2.514(3) 2_566 ?
Se8 Re5 2.490(3) 2_566 ?
Se8 Re6 2.499(3) 2_566 ?
Cl1 Re2 2.502(3) 2_556 ?
Cl3 Re2 2.486(3) 2_556 ?
Cl3 Re1 2.504(3) 2_556 ?
Cl4 Re1 2.513(3) 2_556 ?
Cl5 Re5 2.501(3) 2_566 ?
Cl7 Re6 2.514(3) 2_566 ?
Cl8 Re5 2.490(3) 2_566 ?
Cl8 Re6 2.499(3) 2_566 ?
N1 C13 1.48(3) . ?
N1 C1 1.52(3) . ?
N1 C9 1.53(3) . ?
N1 C5 1.54(3) . ?
C1 C2 1.50(3) . ?
C2 C3 1.55(3) . ?
C3 C4 1.50(4) . ?
C5 C6 1.50(3) . ?
C6 C7 1.50(3) . ?
C7 C8 1.51(3) . ?
C9 C10 1.47(3) . ?
C10 C11 1.56(4) . ?
C11 C12 1.36(5) . ?
C13 C14 1.55(3) . ?
C14 C15 1.51(3) . ?
C15 C16 1.55(3) . ?
