#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:20:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180133 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/31/7103118.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_7103118
loop_
_publ_author_name
'Barrès, Anne-Lise'
'El-Ghayoury, Abdelkrim'
'Zorina, Leokadiya V'
'Canadell, Enric'
'Auban-Senzier, Pascale'
'Batail, Patrick'
_publ_section_title
;
 The 8 : 1 : 1 ternary hybrid framework in the system [EDT-TTF
 +][1,4-bis(iodoethynyl)benzene][Re6Se8(CN)6]4-: dual noncovalent
 expression of the octahedral halogen-bond hexa-acceptor nanonode.
;
_journal_issue                   19
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2194
_journal_page_last               2196
_journal_paper_doi               10.1039/b800571k
_journal_year                    2008
_chemical_formula_moiety         '8(C8H6S6), (C6N6Re6Se8), (C10H4I2)'
_chemical_formula_sum            'C80 H52 I2 N6 Re6 S48 Se8'
_chemical_formula_weight         4638.84
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2007-11-27T19:02:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                105.199(7)
_cell_angle_beta                 100.579(7)
_cell_angle_gamma                106.384(8)
_cell_formula_units_Z            1
_cell_length_a                   12.8888(15)
_cell_length_b                   14.3359(10)
_cell_length_c                   18.486(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3037.6(5)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  area_detector
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            106829
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    9.73
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_correction_T_min  0.355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2170
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.223
_refine_diff_density_min         -1.737
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         17639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0378P)²+8.5443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                9600
_reflns_number_total             17639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800571k.txt
_cod_data_source_block           sadhkl
_cod_database_code               7103118
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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
C5E C 0.9767(12) 0.4804(9) 0.5634(6) 0.086(4) Uani 1 d . . .
H5E H 0.9605 0.4684 0.6078 0.103 Uiso 1 calc R . .
C2D C 0.0907(8) -0.2373(8) -0.1533(5) 0.059(3) Uani 1 d . . .
H2D H 0.0238 -0.2718 -0.1931 0.071 Uiso 1 calc R . .
C5B C 0.1246(7) 0.9821(7) 0.7843(5) 0.043(2) Uani 1 d . . A
C6B C 0.0333(7) 0.9716(7) 0.8097(5) 0.044(2) Uani 1 d . . A
C6D C 0.3466(7) -0.0263(7) 0.2086(5) 0.043(2) Uani 1 d . . .
C7D C 0.4664(8) 0.0622(8) 0.3657(5) 0.058(3) Uani 1 d . . .
H7D1 H 0.4656 0.1068 0.415 0.07 Uiso 1 calc R . .
H7D2 H 0.4908 0.0077 0.376 0.07 Uiso 1 calc R . .
C8D C 0.5519(8) 0.1249(7) 0.3329(5) 0.055(3) Uani 1 d . . .
H8D1 H 0.6218 0.1631 0.374 0.066 Uiso 1 calc R . .
H8D2 H 0.5234 0.1745 0.3173 0.066 Uiso 1 calc R . .
C5A C 0.2195(9) 0.2728(9) 0.7695(5) 0.068(3) Uani 1 d . . .
C6A C 0.1109(8) 0.2444(7) 0.7682(5) 0.051(2) Uani 1 d . . B
C4A C 0.2184(8) 0.3283(8) 0.9129(5) 0.053(2) Uani 1 d . . .
C3A C 0.2538(8) 0.3705(7) 0.9928(5) 0.047(2) Uani 1 d . . B
C5C C 0.2461(8) 0.6758(8) 0.1422(6) 0.056(2) Uani 1 d . . .
C6C C 0.3510(9) 0.6953(8) 0.1379(6) 0.063(3) Uani 1 d . . .
C8C C 0.3160(11) 0.7087(11) 0.2984(6) 0.094(4) Uani 1 d . . .
H8C1 H 0.3046 0.7382 0.3486 0.113 Uiso 1 calc R . .
H8C2 H 0.3177 0.6405 0.295 0.113 Uiso 1 calc R . .
C7C C 0.4245(10) 0.7706(10) 0.2974(7) 0.090(4) Uani 1 d . . .
H7C1 H 0.4796 0.7697 0.3405 0.108 Uiso 1 calc R . .
H7C2 H 0.4256 0.841 0.3093 0.108 Uiso 1 calc R . .
C4C C 0.2331(9) 0.6194(8) -0.0054(6) 0.058(3) Uani 1 d . . .
C3C C 0.1953(8) 0.5774(7) -0.0831(6) 0.051(2) Uani 1 d . . .
C1A C 0.3661(13) 0.4533(9) 1.1342(6) 0.088(4) Uani 1 d . . B
H1A H 0.4246 0.4836 1.1801 0.105 Uiso 1 calc R . .
C2A C 0.2586(13) 0.4310(9) 1.1365(6) 0.084(4) Uani 1 d . . B
H2A H 0.2395 0.4458 1.1833 0.101 Uiso 1 calc R . .
C1E C 0.8323(8) 0.2124(8) 0.4916(6) 0.056(2) Uani 1 d . . .
C2E C 0.8830(8) 0.2963(8) 0.4915(6) 0.052(2) Uani 1 d . . .
C3E C 0.9401(7) 0.3989(7) 0.4956(6) 0.045(2) Uani 1 d . . .
C4E C 1.0362(11) 0.5789(8) 0.5691(6) 0.080(4) Uani 1 d . . .
H4E H 1.0608 0.6314 0.617 0.096 Uiso 1 calc R . .
C1D C 0.1905(8) -0.2205(7) -0.1683(5) 0.055(3) Uani 1 d . . .
H1D H 0.1958 -0.2437 -0.2189 0.067 Uiso 1 calc R . .
C2 C 0.7781(7) 0.5630(7) 0.6674(5) 0.039(2) Uani 1 d . . .
N1 N 0.8565(6) 0.5806(7) 0.7159(4) 0.058(2) Uani 1 d . . .
N2 N 0.6649(7) 0.3382(6) 0.2878(4) 0.058(2) Uani 1 d . . .
N3 N 0.3444(7) 0.1410(6) 0.5188(5) 0.058(2) Uani 1 d . . .
S5D S 0.5803(2) 0.0479(3) 0.25157(16) 0.0786(10) Uani 1 d . . .
S6B S -0.1062(2) 0.9030(3) 0.75778(14) 0.0706(9) Uani 1 d . . .
S4A S 0.0811(2) 0.2704(2) 0.85860(15) 0.0587(7) Uani 1 d . . B
S5B S 0.1330(2) 0.9233(3) 0.69102(13) 0.0679(8) Uani 1 d . . .
S3A S 0.3179(2) 0.3291(2) 0.85996(15) 0.0671(8) Uani 1 d . . B
S1A S 0.3940(2) 0.4252(2) 1.04599(14) 0.0640(7) Uani 1 d . . .
S2A S 0.1583(3) 0.3733(2) 1.04753(17) 0.0691(8) Uani 1 d . . .
S6A S -0.0079(2) 0.1860(3) 0.68738(16) 0.0736(9) Uani 1 d . . .
S6C S 0.1970(2) 0.6943(2) 0.22390(14) 0.0627(7) Uani 1 d . . .
S5C S 0.4736(2) 0.7433(3) 0.21496(18) 0.0826(9) Uani 1 d . . .
S4C S 0.14097(19) 0.6246(2) 0.05167(14) 0.0511(6) Uani 1 d . . .
S3C S 0.3746(2) 0.6699(2) 0.04459(15) 0.0560(6) Uani 1 d . . .
S1C S 0.2850(3) 0.5744(2) -0.14424(17) 0.0694(8) Uani 1 d . . .
S2C S 0.0517(2) 0.5209(2) -0.13200(14) 0.0567(6) Uani 1 d . . .
I1E I 0.75357(5) 0.06737(5) 0.48995(4) 0.05296(17) Uani 1 d . . .
C2C C 0.0726(11) 0.4924(9) -0.2223(6) 0.075(3) Uani 1 d . . .
H2C H 0.0113 0.4617 -0.2666 0.09 Uiso 1 calc R . .
C1C C 0.1741(11) 0.5135(9) -0.2291(6) 0.083(4) Uani 1 d . . .
H1C H 0.1873 0.4967 -0.2779 0.099 Uiso 1 calc R . .
C7B1 C -0.0999(14) 0.8891(18) 0.6600(9) 0.056(5) Uani 0.72(3) d P 1 A
H7B1 H -0.1734 0.8476 0.6238 0.067 Uiso 0.72(3) calc PR 1 A
H7B2 H -0.0775 0.9563 0.6535 0.067 Uiso 0.72(3) calc PR 1 A
C8B1 C -0.0140(14) 0.8369(19) 0.6429(9) 0.066(6) Uani 0.72(3) d P 1 A
H8B1 H -0.0248 0.8124 0.587 0.079 Uiso 0.72(3) calc PR 1 A
H8B2 H -0.0279 0.7774 0.6603 0.079 Uiso 0.72(3) calc PR 1 A
C7B2 C -0.089(4) 0.842(5) 0.666(3) 0.056(5) Uani 0.28(3) d P 2 A
H7B3 H -0.0807 0.7776 0.6674 0.067 Uiso 0.28(3) calc PR 2 A
H7B4 H -0.1591 0.8252 0.6272 0.067 Uiso 0.28(3) calc PR 2 A
C8B2 C 0.002(4) 0.893(5) 0.636(3) 0.066(6) Uani 0.28(3) d P 2 A
H8B3 H -0.0077 0.955 0.6295 0.079 Uiso 0.28(3) calc PR 2 A
H8B4 H -0.006 0.8469 0.5843 0.079 Uiso 0.28(3) calc PR 2 A
C1 C 0.3780(7) 0.2214(7) 0.5167(4) 0.0351(18) Uani 1 d . . .
C1B C 0.4285(8) 1.2156(8) 1.1308(5) 0.060(3) Uani 1 d . . .
H1B H 0.4999 1.2452 1.166 0.072 Uiso 1 calc R . .
C2B C 0.3385(9) 1.2066(9) 1.1550(5) 0.066(3) Uani 1 d . . .
H2B H 0.3438 1.2302 1.2079 0.079 Uiso 1 calc R . .
C3B C 0.2663(7) 1.1292(6) 1.0071(4) 0.0368(19) Uani 1 d . . .
C4B C 0.2002(7) 1.0819(6) 0.9326(4) 0.039(2) Uani 1 d . . A
C5D C 0.4449(7) -0.0109(7) 0.1895(5) 0.048(2) Uani 1 d . . .
C4D C 0.2904(6) -0.0992(6) 0.0582(5) 0.0377(19) Uani 1 d . . .
C3D C 0.2379(7) -0.1414(7) -0.0189(5) 0.042(2) Uani 1 d . . .
C3 C 0.6325(7) 0.3796(6) 0.3372(5) 0.0384(19) Uani 1 d . . .
S1B S 0.41212(18) 1.1715(2) 1.03212(13) 0.0504(6) Uani 1 d . . .
S2B S 0.2079(2) 1.1491(2) 1.08540(13) 0.0496(6) Uani 1 d . . .
S4D S 0.22376(18) -0.08325(18) 0.13109(13) 0.0447(5) Uani 1 d . . .
S3D S 0.43666(18) -0.0513(2) 0.09070(14) 0.0521(6) Uani 1 d . . .
S2D S 0.09092(19) -0.1920(2) -0.05624(14) 0.0514(6) Uani 1 d . . .
S1D S 0.30866(19) -0.15456(19) -0.09085(14) 0.0503(6) Uani 1 d . . .
S4B S 0.05484(18) 1.03932(19) 0.90914(12) 0.0465(6) Uani 1 d . . .
S3B S 0.25516(19) 1.0603(2) 0.85275(13) 0.0525(6) Uani 1 d . . .
Se3 Se 0.37968(6) 0.29601(6) 0.36291(4) 0.03334(18) Uani 1 d . . .
Se2 Se 0.63018(7) 0.35081(6) 0.51108(4) 0.03453(19) Uani 1 d . . .
Se1 Se 0.25697(6) 0.40186(6) 0.50749(4) 0.03298(18) Uani 1 d . . .
Se4 Se 0.50662(7) 0.45650(6) 0.65537(4) 0.03427(18) Uani 1 d . . .
Re1 Re 0.44120(2) 0.37059(2) 0.509483(16) 0.02661(8) Uani 1 d . . .
Re2 Re 0.56405(2) 0.44458(2) 0.424349(15) 0.02682(8) Uani 1 d . . .
Re3 Re 0.63080(2) 0.52868(2) 0.577579(15) 0.02674(8) Uani 1 d . . .
S5A1 S 0.2784(13) 0.2758(13) 0.6887(9) 0.082(4) Uani 0.610(15) d P 1 B
C7A1 C 0.150(2) 0.218(2) 0.6081(16) 0.068(7) Uani 0.610(15) d P 1 B
H7A1 H 0.1228 0.2725 0.6011 0.082 Uiso 0.610(15) calc PR 1 B
H7A2 H 0.1691 0.1891 0.5609 0.082 Uiso 0.610(15) calc PR 1 B
C8A1 C 0.0573(17) 0.138(2) 0.6146(11) 0.082(6) Uani 0.610(15) d P 1 B
H8A1 H 0.085 0.0864 0.6275 0.099 Uiso 0.610(15) calc PR 1 B
H8A2 H 0.0009 0.1045 0.5644 0.099 Uiso 0.610(15) calc PR 1 B
S5A2 S 0.273(2) 0.234(2) 0.6927(15) 0.082(4) Uani 0.390(15) d P 2 B
C7A2 C 0.162(4) 0.177(4) 0.616(3) 0.068(7) Uani 0.390(15) d P 2 B
H7A3 H 0.1883 0.1764 0.5697 0.082 Uiso 0.390(15) calc PR 2 B
H7A4 H 0.1295 0.1055 0.6125 0.082 Uiso 0.390(15) calc PR 2 B
C8A2 C 0.073(3) 0.222(3) 0.6132(18) 0.082(6) Uani 0.390(15) d P 2 B
H8A3 H 0.0214 0.1946 0.561 0.099 Uiso 0.390(15) calc PR 2 B
H8A4 H 0.1049 0.2963 0.6273 0.099 Uiso 0.390(15) calc PR 2 B
S6D S 0.3262(2) 0.0059(2) 0.30157(14) 0.0578(7) Uani 1 d . . .
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'
S S 0.1246 0.1234 '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'
I I -0.4742 1.8119 '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_
_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
C3E C5E C4E 123.1(10) . . ?
C3E C5E H5E 118.4 . . ?
C4E C5E H5E 118.4 . . ?
C1D C2D S2D 117.2(7) . . ?
C1D C2D H2D 121.4 . . ?
S2D C2D H2D 121.4 . . ?
C6B C5B S5B 128.0(7) . . ?
C6B C5B S3B 117.3(6) . . ?
S5B C5B S3B 114.7(5) . . ?
C5B C6B S6B 128.8(7) . . ?
C5B C6B S4B 116.5(7) . . ?
S6B C6B S4B 114.6(5) . . ?
C5D C6D S6D 128.2(7) . . ?
C5D C6D S4D 116.4(6) . . ?
S6D C6D S4D 115.3(5) . . ?
C8D C7D S6D 113.5(7) . . ?
C8D C7D H7D1 108.9 . . ?
S6D C7D H7D1 108.9 . . ?
C8D C7D H7D2 108.9 . . ?
S6D C7D H7D2 108.9 . . ?
H7D1 C7D H7D2 107.7 . . ?
C7D C8D S5D 113.6(7) . . ?
C7D C8D H8D1 108.8 . . ?
S5D C8D H8D1 108.8 . . ?
C7D C8D H8D2 108.8 . . ?
S5D C8D H8D2 108.8 . . ?
H8D1 C8D H8D2 107.7 . . ?
C6A C5A S5A2 126.1(13) . . ?
C6A C5A S3A 117.4(7) . . ?
S5A2 C5A S3A 114.8(11) . . ?
C6A C5A S5A1 127.9(9) . . ?
S3A C5A S5A1 114.2(8) . . ?
C5A C6A S6A 128.6(7) . . ?
C5A C6A S4A 116.8(7) . . ?
S6A C6A S4A 114.6(5) . . ?
C3A C4A S4A 124.8(7) . . ?
C3A C4A S3A 119.7(7) . . ?
S4A C4A S3A 115.5(5) . . ?
C4A C3A S1A 123.4(7) . . ?
C4A C3A S2A 121.3(8) . . ?
S1A C3A S2A 115.3(5) . . ?
C6C C5C S6C 129.1(8) . . ?
C6C C5C S4C 115.6(8) . . ?
S6C C5C S4C 115.3(6) . . ?
C5C C6C S5C 127.5(9) . . ?
C5C C6C S3C 118.4(8) . . ?
S5C C6C S3C 114.1(6) . . ?
C7C C8C S6C 117.1(8) . . ?
C7C C8C H8C1 108 . . ?
S6C C8C H8C1 108 . . ?
C7C C8C H8C2 108 . . ?
S6C C8C H8C2 108 . . ?
H8C1 C8C H8C2 107.3 . . ?
C8C C7C S5C 121.4(9) . . ?
C8C C7C H7C1 107 . . ?
S5C C7C H7C1 107 . . ?
C8C C7C H7C2 107 . . ?
S5C C7C H7C2 107 . . ?
H7C1 C7C H7C2 106.7 . . ?
C3C C4C S3C 123.1(8) . . ?
C3C C4C S4C 121.2(8) . . ?
S3C C4C S4C 115.7(6) . . ?
C4C C3C S2C 122.3(8) . . ?
C4C C3C S1C 123.1(8) . . ?
S2C C3C S1C 114.6(5) . . ?
C2A C1A S1A 119.1(10) . . ?
C2A C1A H1A 120.4 . . ?
S1A C1A H1A 120.4 . . ?
C1A C2A S2A 115.9(8) . . ?
C1A C2A H2A 122.1 . . ?
S2A C2A H2A 122.1 . . ?
C2E C1E I1E 176.6(9) . . ?
C1E C2E C3E 176.0(10) . . ?
C5E C3E C4E 116.2(9) . 2_766 ?
C5E C3E C2E 122.4(9) . . ?
C4E C3E C2E 121.4(9) 2_766 . ?
C5E C4E C3E 120.7(10) . 2_766 ?
C5E C4E H4E 119.7 . . ?
C3E C4E H4E 119.7 2_766 . ?
C2D C1D S1D 117.7(7) . . ?
C2D C1D H1D 121.2 . . ?
S1D C1D H1D 121.2 . . ?
N1 C2 Re3 179.2(9) . . ?
C5D S5D C8D 99.2(4) . . ?
C6B S6B C7B2 99.8(16) . . ?
C6B S6B C7B1 101.3(6) . . ?
C4A S4A C6A 95.3(4) . . ?
C8B2 S5B C5B 102.4(16) . . ?
C5B S5B C8B1 101.1(6) . . ?
C5A S3A C4A 94.9(5) . . ?
C1A S1A C3A 94.4(6) . . ?
C2A S2A C3A 95.2(5) . . ?
C6A S6A C8A1 98.9(7) . . ?
C6A S6A C8A2 95.0(10) . . ?
C5C S6C C8C 102.0(5) . . ?
C6C S5C C7C 103.1(5) . . ?
C4C S4C C5C 95.5(5) . . ?
C4C S3C C6C 94.5(5) . . ?
C1C S1C C3C 93.5(5) . . ?
C2C S2C C3C 94.2(5) . . ?
C1C C2C S2C 119.7(10) . . ?
C1C C2C H2C 120.1 . . ?
S2C C2C H2C 120.1 . . ?
C2C C1C S1C 117.9(9) . . ?
C2C C1C H1C 121 . . ?
S1C C1C H1C 121 . . ?
C8B1 C7B1 S6B 108.9(16) . . ?
C8B1 C7B1 H7B1 109.9 . . ?
S6B C7B1 H7B1 109.9 . . ?
C8B1 C7B1 H7B2 109.9 . . ?
S6B C7B1 H7B2 109.9 . . ?
H7B1 C7B1 H7B2 108.3 . . ?
C7B1 C8B1 S5B 113.1(16) . . ?
C7B1 C8B1 H8B1 109 . . ?
S5B C8B1 H8B1 109 . . ?
C7B1 C8B1 H8B2 109 . . ?
S5B C8B1 H8B2 109 . . ?
H8B1 C8B1 H8B2 107.8 . . ?
C8B2 C7B2 S6B 123(4) . . ?
C8B2 C7B2 H7B3 106.7 . . ?
S6B C7B2 H7B3 106.7 . . ?
C8B2 C7B2 H7B4 106.7 . . ?
S6B C7B2 H7B4 106.7 . . ?
H7B3 C7B2 H7B4 106.6 . . ?
C7B2 C8B2 S5B 115(4) . . ?
C7B2 C8B2 H8B3 108.4 . . ?
S5B C8B2 H8B3 108.4 . . ?
C7B2 C8B2 H8B4 108.4 . . ?
S5B C8B2 H8B4 108.4 . . ?
H8B3 C8B2 H8B4 107.5 . . ?
N3 C1 Re1 178.3(7) . . ?
C2B C1B S1B 118.3(8) . . ?
C2B C1B H1B 120.8 . . ?
S1B C1B H1B 120.8 . . ?
C1B C2B S2B 118.1(7) . . ?
C1B C2B H2B 120.9 . . ?
S2B C2B H2B 120.9 . . ?
C4B C3B S1B 123.5(6) . . ?
C4B C3B S2B 121.2(6) . . ?
S1B C3B S2B 115.3(4) . . ?
C3B C4B S4B 122.6(6) . . ?
C3B C4B S3B 122.6(6) . . ?
S4B C4B S3B 114.7(4) . . ?
C6D C5D S5D 127.9(7) . . ?
C6D C5D S3D 117.0(6) . . ?
S5D C5D S3D 115.1(5) . . ?
C3D C4D S4D 125.1(6) . . ?
C3D C4D S3D 120.1(6) . . ?
S4D C4D S3D 114.7(5) . . ?
C4D C3D S1D 123.6(6) . . ?
C4D C3D S2D 122.8(7) . . ?
S1D C3D S2D 113.5(5) . . ?
N2 C3 Re2 175.9(7) . . ?
C1B S1B C3B 94.6(4) . . ?
C2B S2B C3B 93.6(4) . . ?
C4D S4D C6D 96.0(4) . . ?
C5D S3D C4D 95.8(4) . . ?
C2D S2D C3D 95.4(4) . . ?
C1D S1D C3D 96.2(4) . . ?
C4B S4B C6B 95.4(4) . . ?
C4B S3B C5B 95.1(4) . . ?
Re1 Se3 Re3 63.23(2) . 2_666 ?
Re1 Se3 Re2 63.13(2) . . ?
Re3 Se3 Re2 63.19(2) 2_666 . ?
Re3 Se2 Re2 62.97(2) . . ?
Re3 Se2 Re1 62.94(2) . . ?
Re2 Se2 Re1 62.92(2) . . ?
Re2 Se1 Re3 62.87(2) 2_666 2_666 ?
Re2 Se1 Re1 62.86(2) 2_666 . ?
Re3 Se1 Re1 62.82(2) 2_666 . ?
Re1 Se4 Re2 63.15(2) . 2_666 ?
Re1 Se4 Re3 62.96(2) . . ?
Re2 Se4 Re3 63.10(2) 2_666 . ?
C1 Re1 Se3 90.2(2) . . ?
C1 Re1 Se4 93.4(2) . . ?
Se3 Re1 Se4 176.34(3) . . ?
C1 Re1 Se2 90.0(2) . . ?
Se3 Re1 Se2 90.13(3) . . ?
Se4 Re1 Se2 90.13(3) . . ?
C1 Re1 Se1 93.7(2) . . ?
Se3 Re1 Se1 89.92(3) . . ?
Se4 Re1 Se1 89.59(3) . . ?
Se2 Re1 Se1 176.35(3) . . ?
C1 Re1 Re3 134.8(2) . . ?
Se3 Re1 Re3 118.53(2) . . ?
Se4 Re1 Re3 58.71(2) . . ?
Se2 Re1 Re3 58.43(2) . . ?
Se1 Re1 Re3 118.50(2) . . ?
C1 Re1 Re2 132.5(2) . . ?
Se3 Re1 Re2 58.55(2) . . ?
Se4 Re1 Re2 118.69(2) . . ?
Se2 Re1 Re2 58.53(2) . . ?
Se1 Re1 Re2 118.59(2) . . ?
Re3 Re1 Re2 59.997(13) . . ?
C1 Re1 Re2 137.4(2) . 2_666 ?
Se3 Re1 Re2 118.37(2) . 2_666 ?
Se4 Re1 Re2 58.45(2) . 2_666 ?
Se2 Re1 Re2 118.53(2) . 2_666 ?
Se1 Re1 Re2 58.39(2) . 2_666 ?
Re3 Re1 Re2 60.116(14) . 2_666 ?
Re2 Re1 Re2 90.055(14) . 2_666 ?
C1 Re1 Re3 135.1(2) . 2_666 ?
Se3 Re1 Re3 58.44(2) . 2_666 ?
Se4 Re1 Re3 118.38(2) . 2_666 ?
Se2 Re1 Re3 118.59(2) . 2_666 ?
Se1 Re1 Re3 58.53(2) . 2_666 ?
Re3 Re1 Re3 90.055(15) . 2_666 ?
Re2 Re1 Re3 60.072(13) . 2_666 ?
Re2 Re1 Re3 59.943(13) 2_666 2_666 ?
C3 Re2 Se4 91.5(2) . 2_666 ?
C3 Re2 Se3 90.8(2) . . ?
Se4 Re2 Se3 90.11(3) 2_666 . ?
C3 Re2 Se1 92.9(2) . 2_666 ?
Se4 Re2 Se1 89.79(3) 2_666 2_666 ?
Se3 Re2 Se1 176.29(3) . 2_666 ?
C3 Re2 Se2 92.2(2) . . ?
Se4 Re2 Se2 176.35(3) 2_666 . ?
Se3 Re2 Se2 90.00(3) . . ?
Se1 Re2 Se2 89.87(3) 2_666 . ?
C3 Re2 Re3 136.1(2) . . ?
Se4 Re2 Re3 118.46(2) 2_666 . ?
Se3 Re2 Re3 118.28(2) . . ?
Se1 Re2 Re3 58.68(2) 2_666 . ?
Se2 Re2 Re3 58.42(2) . . ?
C3 Re2 Re1 134.3(2) . . ?
Se4 Re2 Re1 118.61(2) 2_666 . ?
Se3 Re2 Re1 58.32(2) . . ?
Se1 Re2 Re1 118.64(2) 2_666 . ?
Se2 Re2 Re1 58.55(2) . . ?
Re3 Re2 Re1 59.969(14) . . ?
C3 Re2 Re1 135.7(2) . 2_666 ?
Se4 Re2 Re1 58.40(2) 2_666 2_666 ?
Se3 Re2 Re1 118.23(2) . 2_666 ?
Se1 Re2 Re1 58.75(2) 2_666 2_666 ?
Se2 Re2 Re1 118.48(2) . 2_666 ?
Re3 Re2 Re1 60.062(13) . 2_666 ?
Re1 Re2 Re1 89.945(14) . 2_666 ?
C3 Re2 Re3 133.9(2) . 2_666 ?
Se4 Re2 Re3 58.62(2) 2_666 2_666 ?
Se3 Re2 Re3 58.34(2) . 2_666 ?
Se1 Re2 Re3 118.64(2) 2_666 2_666 ?
Se2 Re2 Re3 118.54(2) . 2_666 ?
Re3 Re2 Re3 90.001(14) . 2_666 ?
Re1 Re2 Re3 60.005(12) . 2_666 ?
Re1 Re2 Re3 59.902(14) 2_666 2_666 ?
C2 Re3 Se3 91.1(2) . 2_666 ?
C2 Re3 Se2 92.6(2) . . ?
Se3 Re3 Se2 176.31(3) 2_666 . ?
C2 Re3 Se4 91.4(2) . . ?
Se3 Re3 Se4 89.98(3) 2_666 . ?
Se2 Re3 Se4 90.01(3) . . ?
C2 Re3 Se1 92.5(2) . 2_666 ?
Se3 Re3 Se1 89.93(3) 2_666 2_666 ?
Se2 Re3 Se1 89.83(3) . 2_666 ?
Se4 Re3 Se1 176.10(3) . 2_666 ?
C2 Re3 Re1 135.1(2) . . ?
Se3 Re3 Re1 118.43(2) 2_666 . ?
Se2 Re3 Re1 58.63(2) . . ?
Se4 Re3 Re1 58.33(2) . . ?
Se1 Re3 Re1 118.47(2) 2_666 . ?
C2 Re3 Re2 136.1(2) . . ?
Se3 Re3 Re2 118.32(2) 2_666 . ?
Se2 Re3 Re2 58.60(2) . . ?
Se4 Re3 Re2 118.34(2) . . ?
Se1 Re3 Re2 58.45(2) 2_666 . ?
Re1 Re3 Re2 60.034(13) . . ?
C2 Re3 Re1 134.9(2) . 2_666 ?
Se3 Re3 Re1 58.33(2) 2_666 2_666 ?
Se2 Re3 Re1 118.59(2) . 2_666 ?
Se4 Re3 Re1 118.19(2) . 2_666 ?
Se1 Re3 Re1 58.65(2) 2_666 2_666 ?
Re1 Re3 Re1 89.945(15) . 2_666 ?
Re2 Re3 Re1 59.996(12) . 2_666 ?
C2 Re3 Re2 133.9(2) . 2_666 ?
Se3 Re3 Re2 58.47(2) 2_666 2_666 ?
Se2 Re3 Re2 118.60(2) . 2_666 ?
Se4 Re3 Re2 58.28(2) . 2_666 ?
Se1 Re3 Re2 118.56(2) 2_666 2_666 ?
Re1 Re3 Re2 59.982(13) . 2_666 ?
Re2 Re3 Re2 89.999(14) . 2_666 ?
Re1 Re3 Re2 59.923(12) 2_666 2_666 ?
C5A S5A1 C7A1 100.1(11) . . ?
C8A1 C7A1 S5A1 117.5(15) . . ?
C8A1 C7A1 H7A1 107.9 . . ?
S5A1 C7A1 H7A1 107.9 . . ?
C8A1 C7A1 H7A2 107.9 . . ?
S5A1 C7A1 H7A2 107.9 . . ?
H7A1 C7A1 H7A2 107.2 . . ?
C7A1 C8A1 S6A 113(2) . . ?
C7A1 C8A1 H8A1 108.9 . . ?
S6A C8A1 H8A1 108.9 . . ?
C7A1 C8A1 H8A2 108.9 . . ?
S6A C8A1 H8A2 108.9 . . ?
H8A1 C8A1 H8A2 107.7 . . ?
C7A2 S5A2 C5A 105(2) . . ?
C8A2 C7A2 S5A2 117(4) . . ?
C8A2 C7A2 H7A3 108.1 . . ?
S5A2 C7A2 H7A3 108.1 . . ?
C8A2 C7A2 H7A4 108.1 . . ?
S5A2 C7A2 H7A4 108.1 . . ?
H7A3 C7A2 H7A4 107.3 . . ?
C7A2 C8A2 S6A 107(3) . . ?
C7A2 C8A2 H8A3 110.2 . . ?
S6A C8A2 H8A3 110.2 . . ?
C7A2 C8A2 H8A4 110.2 . . ?
S6A C8A2 H8A4 110.2 . . ?
H8A3 C8A2 H8A4 108.5 . . ?
C6D S6D C7D 103.6(4) . . ?
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
C5E C3E 1.364(13) . ?
C5E C4E 1.369(15) . ?
C5E H5E 0.93 . ?
C2D C1D 1.334(13) . ?
C2D S2D 1.740(10) . ?
C2D H2D 0.93 . ?
C5B C6B 1.329(11) . ?
C5B S5B 1.748(8) . ?
C5B S3B 1.760(9) . ?
C6B S6B 1.731(9) . ?
C6B S4B 1.768(8) . ?
C6D C5D 1.352(11) . ?
C6D S6D 1.747(9) . ?
C6D S4D 1.747(8) . ?
C7D C8D 1.537(13) . ?
C7D S6D 1.792(9) . ?
C7D H7D1 0.97 . ?
C7D H7D2 0.97 . ?
C8D S5D 1.782(9) . ?
C8D H8D1 0.97 . ?
C8D H8D2 0.97 . ?
C5A C6A 1.336(13) . ?
C5A S5A2 1.72(3) . ?
C5A S3A 1.729(10) . ?
C5A S5A1 1.800(17) . ?
C6A S6A 1.749(10) . ?
C6A S4A 1.752(9) . ?
C4A C3A 1.374(12) . ?
C4A S4A 1.706(10) . ?
C4A S3A 1.749(9) . ?
C3A S1A 1.729(10) . ?
C3A S2A 1.732(9) . ?
C5C C6C 1.324(13) . ?
C5C S6C 1.729(10) . ?
C5C S4C 1.771(10) . ?
C6C S5C 1.746(11) . ?
C6C S3C 1.767(11) . ?
C8C C7C 1.436(16) . ?
C8C S6C 1.787(11) . ?
C8C H8C1 0.97 . ?
C8C H8C2 0.97 . ?
C7C S5C 1.749(13) . ?
C7C H7C1 0.97 . ?
C7C H7C2 0.97 . ?
C4C C3C 1.335(13) . ?
C4C S3C 1.729(11) . ?
C4C S4C 1.732(10) . ?
C3C S2C 1.748(10) . ?
C3C S1C 1.761(9) . ?
C1A C2A 1.343(17) . ?
C1A S1A 1.703(12) . ?
C1A H1A 0.93 . ?
C2A S2A 1.721(13) . ?
C2A H2A 0.93 . ?
C1E C2E 1.196(12) . ?
C1E I1E 2.030(10) . ?
C2E C3E 1.422(12) . ?
C3E C4E 1.379(13) 2_766 ?
C4E C3E 1.379(13) 2_766 ?
C4E H4E 0.93 . ?
C1D S1D 1.714(9) . ?
C1D H1D 0.93 . ?
C2 N1 1.138(9) . ?
C2 Re3 2.119(8) . ?
N2 C3 1.166(9) . ?
N3 C1 1.125(10) . ?
S5D C5D 1.733(8) . ?
S6B C7B2 1.78(5) . ?
S6B C7B1 1.786(17) . ?
S5B C8B2 1.67(5) . ?
S5B C8B1 1.843(18) . ?
S6A C8A1 1.80(2) . ?
S6A C8A2 1.95(3) . ?
S1C C1C 1.738(13) . ?
S2C C2C 1.701(10) . ?
C2C C1C 1.295(15) . ?
C2C H2C 0.93 . ?
C1C H1C 0.93 . ?
C7B1 C8B1 1.54(3) . ?
C7B1 H7B1 0.97 . ?
C7B1 H7B2 0.97 . ?
C8B1 H8B1 0.97 . ?
C8B1 H8B2 0.97 . ?
C7B2 C8B2 1.48(8) . ?
C7B2 H7B3 0.97 . ?
C7B2 H7B4 0.97 . ?
C8B2 H8B3 0.97 . ?
C8B2 H8B4 0.97 . ?
C1 Re1 2.113(8) . ?
C1B C2B 1.304(13) . ?
C1B S1B 1.717(9) . ?
C1B H1B 0.93 . ?
C2B S2B 1.742(10) . ?
C2B H2B 0.93 . ?
C3B C4B 1.355(10) . ?
C3B S1B 1.733(8) . ?
C3B S2B 1.746(8) . ?
C4B S4B 1.729(8) . ?
C4B S3B 1.744(8) . ?
C5D S3D 1.737(9) . ?
C4D C3D 1.348(11) . ?
C4D S4D 1.727(8) . ?
C4D S3D 1.738(8) . ?
C3D S1D 1.746(9) . ?
C3D S2D 1.753(8) . ?
C3 Re2 2.107(8) . ?
Se3 Re1 2.5154(8) . ?
Se3 Re3 2.5182(9) 2_666 ?
Se3 Re2 2.5217(9) . ?
Se2 Re3 2.5208(9) . ?
Se2 Re2 2.5256(8) . ?
Se2 Re1 2.5261(9) . ?
Se1 Re2 2.5236(9) 2_666 ?
Se1 Re3 2.5300(8) 2_666 ?
Se1 Re1 2.5332(9) . ?
Se4 Re1 2.5176(8) . ?
Se4 Re2 2.5188(8) 2_666 ?
Se4 Re3 2.5281(8) . ?
Re1 Re3 2.6349(6) . ?
Re1 Re2 2.6367(5) . ?
Re1 Re2 2.6371(5) 2_666 ?
Re1 Re3 2.6388(4) 2_666 ?
Re2 Se4 2.5188(8) 2_666 ?
Re2 Se1 2.5236(9) 2_666 ?
Re2 Re3 2.6357(5) . ?
Re2 Re1 2.6371(5) 2_666 ?
Re2 Re3 2.6406(5) 2_666 ?
Re3 Se3 2.5182(9) 2_666 ?
Re3 Se1 2.5300(8) 2_666 ?
Re3 Re1 2.6388(5) 2_666 ?
Re3 Re2 2.6406(5) 2_666 ?
S5A1 C7A1 1.82(3) . ?
C7A1 C8A1 1.45(4) . ?
C7A1 H7A1 0.97 . ?
C7A1 H7A2 0.97 . ?
C8A1 H8A1 0.97 . ?
C8A1 H8A2 0.97 . ?
S5A2 C7A2 1.64(6) . ?
C7A2 C8A2 1.48(5) . ?
C7A2 H7A3 0.97 . ?
C7A2 H7A4 0.97 . ?
C8A2 H8A3 0.97 . ?
C8A2 H8A4 0.97 . ?
