# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Patrick Batail'
_publ_contact_author_email       PATRICK.BATAIL@UNIV-ANGERS.FR

_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
;
loop_
_publ_author_name
'Patrick Batail'
'Pascale Auban-Senzier'
'Anne-Lise Barres'
'Enrique Canadell'
'Abdelkrim El-Ghayoury'
;
L.V.Zorina
;

# Attachment 'alb28.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2007-11-27 at 19:02:42
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\program files\wingx\files\cifdoc.dat
# CIF files read : sadhkl

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

data_sadhkl
_database_code_depnum_ccdc_archive 'CCDC 674025'

_audit_creation_date             2007-11-27T19:02:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         '8(C8H6S6), (C6N6Re6Se8), (C10H4I2)'
_chemical_formula_sum            'C80 H52 I2 N6 Re6 S48 Se8'
_chemical_formula_weight         4638.84

#------------------ UNIT CELL INFORMATION -----------------------------------#
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8888(15)
_cell_length_b                   14.3359(10)
_cell_length_c                   18.486(2)
_cell_angle_alpha                105.199(7)
_cell_angle_beta                 100.579(7)
_cell_angle_gamma                106.384(8)
_cell_volume                     3037.6(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)

#------------------ CRYSTAL INFORMATION -------------------------------------#
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    2.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2170
_exptl_absorpt_coefficient_mu    9.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.355
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_process_details   sadabs

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

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  area_detector
_diffrn_measurement_method       CCD
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_reflns_number            106829
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_full        30.03
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_reflns_number_total             17639
_reflns_number_gt                9600
_reflns_threshold_expression     >2sigma(I)

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

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_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_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^)+(0.0378P)^2^+8.5443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         17639
_refine_ls_number_parameters     694
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1112
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_restrained_S_all      1.02
_refine_ls_shift/su_max          0.009
_refine_diff_density_max         2.223
_refine_diff_density_min         -1.737

#------------------ 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'
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_
_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_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
C5E 0.141(12) 0.055(8) 0.055(7) 0.026(6) 0.036(7) 0.012(8)
C2D 0.041(6) 0.063(7) 0.051(6) 0.014(5) -0.014(4) 0.008(5)
C5B 0.040(5) 0.048(6) 0.032(4) 0.002(4) 0.004(4) 0.015(5)
C6B 0.033(5) 0.055(6) 0.036(5) 0.010(4) 0.004(4) 0.010(4)
C6D 0.036(5) 0.037(5) 0.045(5) -0.002(4) 0.002(4) 0.015(4)
C7D 0.054(6) 0.055(7) 0.050(6) 0.008(5) 0.004(5) 0.011(5)
C8D 0.052(6) 0.049(6) 0.048(5) 0.000(5) -0.003(5) 0.021(5)
C5A 0.053(7) 0.104(9) 0.038(5) 0.021(6) 0.015(5) 0.013(6)
C6A 0.044(6) 0.054(6) 0.050(6) 0.014(5) 0.016(4) 0.010(5)
C4A 0.053(6) 0.063(7) 0.046(6) 0.022(5) 0.015(5) 0.020(5)
C3A 0.063(6) 0.037(5) 0.042(5) 0.013(4) 0.022(5) 0.014(5)
C5C 0.051(6) 0.053(6) 0.059(6) 0.022(5) 0.009(5) 0.012(5)
C6C 0.054(7) 0.058(7) 0.080(7) 0.034(6) 0.011(6) 0.019(6)
C8C 0.084(9) 0.127(12) 0.055(7) 0.047(8) -0.004(6) 0.010(9)
C7C 0.070(8) 0.079(9) 0.088(9) -0.003(7) -0.030(7) 0.036(8)
C4C 0.068(7) 0.057(7) 0.069(7) 0.038(6) 0.028(6) 0.030(6)
C3C 0.061(6) 0.037(5) 0.055(6) 0.027(5) 0.015(5) 0.008(5)
C1A 0.134(12) 0.078(9) 0.038(6) 0.000(6) 0.009(7) 0.044(9)
C2A 0.152(13) 0.075(9) 0.045(6) 0.011(6) 0.052(8) 0.060(10)
C1E 0.048(6) 0.040(6) 0.078(7) 0.026(5) 0.020(5) 0.008(5)
C2E 0.042(6) 0.044(6) 0.072(7) 0.023(5) 0.018(5) 0.013(5)
C3E 0.037(5) 0.036(5) 0.066(6) 0.022(5) 0.015(5) 0.013(4)
C4E 0.131(11) 0.034(6) 0.051(6) 0.004(5) 0.025(7) 0.006(7)
C1D 0.058(7) 0.054(6) 0.037(5) 0.010(5) -0.001(4) 0.007(5)
C2 0.033(5) 0.046(5) 0.034(5) 0.013(4) 0.008(4) 0.009(4)
N1 0.035(4) 0.084(7) 0.042(4) 0.018(4) -0.004(4) 0.013(4)
N2 0.064(5) 0.055(5) 0.044(5) 0.005(4) 0.028(4) 0.009(5)
N3 0.072(6) 0.035(5) 0.066(5) 0.023(4) 0.026(5) 0.005(4)
S5D 0.0332(13) 0.097(2) 0.0618(17) -0.0298(16) -0.0042(12) 0.0212(15)
S6B 0.0353(13) 0.110(3) 0.0399(13) 0.0049(15) 0.0037(11) 0.0089(15)
S4A 0.0415(14) 0.0731(19) 0.0563(15) 0.0176(14) 0.0163(12) 0.0141(14)
S5B 0.0418(14) 0.113(3) 0.0313(12) 0.0012(14) 0.0065(11) 0.0233(16)
S3A 0.0376(14) 0.100(2) 0.0469(14) 0.0139(15) 0.0115(11) 0.0084(15)
S1A 0.0697(18) 0.0628(18) 0.0429(14) 0.0100(13) 0.0072(13) 0.0109(15)
S2A 0.088(2) 0.0661(19) 0.0738(19) 0.0315(16) 0.0504(17) 0.0313(17)
S6A 0.0397(15) 0.105(2) 0.0563(16) 0.0094(16) 0.0065(12) 0.0155(16)
S6C 0.0623(17) 0.079(2) 0.0419(14) 0.0202(14) 0.0104(12) 0.0203(16)
S5C 0.0548(18) 0.095(3) 0.075(2) 0.0273(18) -0.0117(15) 0.0114(18)
S4C 0.0394(13) 0.0631(17) 0.0511(14) 0.0249(13) 0.0118(11) 0.0131(13)
S3C 0.0397(14) 0.0639(18) 0.0682(16) 0.0281(14) 0.0165(12) 0.0170(13)
S1C 0.082(2) 0.0624(19) 0.0660(18) 0.0202(15) 0.0380(16) 0.0189(17)
S2C 0.0506(15) 0.0627(17) 0.0483(14) 0.0208(13) 0.0140(12) 0.0047(13)
I1E 0.0460(4) 0.0455(4) 0.0619(4) 0.0249(3) 0.0088(3) 0.0053(3)
C2C 0.078(8) 0.084(9) 0.061(7) 0.026(6) 0.030(6) 0.016(7)
C1C 0.109(11) 0.063(8) 0.056(7) 0.006(6) 0.038(7) 0.002(8)
C7B1 0.038(7) 0.076(15) 0.041(6) 0.014(9) 0.000(5) 0.013(9)
C8B1 0.050(8) 0.070(15) 0.039(7) -0.003(9) 0.010(6) -0.015(11)
C7B2 0.038(7) 0.076(15) 0.041(6) 0.014(9) 0.000(5) 0.013(9)
C8B2 0.050(8) 0.070(15) 0.039(7) -0.003(9) 0.010(6) -0.015(11)
C1 0.037(5) 0.034(5) 0.030(4) 0.013(4) 0.010(3) 0.002(4)
C1B 0.048(6) 0.072(7) 0.039(5) 0.005(5) -0.007(4) 0.012(6)
C2B 0.062(7) 0.093(9) 0.029(5) 0.012(5) 0.005(5) 0.019(7)
C3B 0.038(5) 0.033(5) 0.029(4) 0.002(4) 0.004(3) 0.008(4)
C4B 0.034(5) 0.037(5) 0.033(4) 0.002(4) 0.008(4) 0.003(4)
C5D 0.029(5) 0.051(6) 0.042(5) -0.010(4) -0.004(4) 0.015(4)
C4D 0.028(4) 0.031(5) 0.044(5) 0.004(4) 0.003(4) 0.007(4)
C3D 0.031(5) 0.039(5) 0.050(5) 0.015(4) 0.002(4) 0.014(4)
C3 0.032(5) 0.038(5) 0.034(5) 0.006(4) 0.009(4) 0.002(4)
S1B 0.0321(12) 0.0613(17) 0.0444(13) 0.0092(12) 0.0062(10) 0.0073(12)
S2B 0.0496(14) 0.0594(16) 0.0354(12) 0.0120(11) 0.0136(10) 0.0150(13)
S4D 0.0298(11) 0.0496(15) 0.0487(13) 0.0103(11) 0.0063(10) 0.0133(11)
S3D 0.0283(12) 0.0561(16) 0.0515(14) -0.0034(12) 0.0068(10) 0.0066(11)
S2D 0.0318(12) 0.0595(16) 0.0565(14) 0.0193(13) 0.0021(10) 0.0127(12)
S1D 0.0385(13) 0.0524(15) 0.0502(14) 0.0121(12) 0.0089(11) 0.0082(12)
S4B 0.0330(12) 0.0599(16) 0.0375(12) 0.0082(11) 0.0094(9) 0.0101(11)
S3B 0.0348(12) 0.0681(17) 0.0410(13) 0.0066(12) 0.0142(10) 0.0059(12)
Se3 0.0324(4) 0.0305(4) 0.0227(4) -0.0006(3) 0.0030(3) 0.0014(4)
Se2 0.0340(4) 0.0337(5) 0.0322(4) 0.0086(4) 0.0050(3) 0.0111(4)
Se1 0.0260(4) 0.0355(5) 0.0283(4) 0.0065(3) 0.0056(3) 0.0022(4)
Se4 0.0357(4) 0.0388(5) 0.0215(4) 0.0109(3) 0.0037(3) 0.0046(4)
Re1 0.02654(16) 0.02525(17) 0.02050(15) 0.00548(13) 0.00285(12) 0.00219(14)
Re2 0.02586(16) 0.02761(18) 0.01852(15) 0.00264(13) 0.00355(12) 0.00310(14)
Re3 0.02399(16) 0.02891(18) 0.01821(15) 0.00435(13) 0.00000(12) 0.00268(14)
S5A1 0.047(2) 0.143(13) 0.049(2) 0.038(6) 0.0197(17) 0.012(7)
C7A1 0.055(10) 0.13(3) 0.049(9) 0.046(13) 0.025(8) 0.051(13)
C8A1 0.053(10) 0.13(2) 0.051(8) 0.030(13) 0.011(7) 0.013(14)
S5A2 0.047(2) 0.143(13) 0.049(2) 0.038(6) 0.0197(17) 0.012(7)
C7A2 0.055(10) 0.13(3) 0.049(9) 0.046(13) 0.025(8) 0.051(13)
C8A2 0.053(10) 0.13(2) 0.051(8) 0.030(13) 0.011(7) 0.013(14)
S6D 0.0466(14) 0.0717(19) 0.0460(14) 0.0036(13) 0.0090(11) 0.0243(14)

#------------------ 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
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 . ?

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) . . ?

# Attachment 'alb123_pBIB.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2007-11-27 at 15:50:57
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\program files\wingx\files\cifdoc.dat
# CIF files read : pbib

#------------------ SECTION 1. GLOBAL INFORMATION ---------------------------#

data_pbib
_database_code_depnum_ccdc_archive 'CCDC 674026'

_audit_creation_date             2007-11-27T15:50:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         'C10 H4 I2'
_chemical_formula_sum            'C10 H4 I2'
_chemical_formula_weight         377.93

#------------------ UNIT CELL INFORMATION -----------------------------------#
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   4.2376(3)
_cell_length_b                   17.3316(13)
_cell_length_c                   7.1027(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.632(7)
_cell_angle_gamma                90
_cell_volume                     519.14(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)

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

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    2.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             340
_exptl_absorpt_coefficient_mu    6.001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_process_details   sadabs

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

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  area_detector
_diffrn_measurement_method       CCD
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_reflns_number            6704
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_reflns_number_total             1198
_reflns_number_gt                605
_reflns_threshold_expression     >2sigma(I)

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

_computing_structure_solution    'SIR-92 (Sheldrick, 1997)'
_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_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^)+(0.0209P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1198
_refine_ls_number_parameters     55
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.0666
_refine_ls_wR_factor_gt          0.0557
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.673

#------------------ 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'
I I -0.4742 1.8119 '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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
I001 I 0.42987(11) 0.28150(3) -0.09884(6) 0.0544(2) Uani 1 d . . .
C001 C 0.6165(16) 0.3574(4) 0.0943(10) 0.0457(17) Uani 1 d . . .
C002 C 0.7312(17) 0.4000(4) 0.2094(10) 0.0459(18) Uani 1 d . . .
C003 C 0.8680(14) 0.4507(3) 0.3577(9) 0.0388(18) Uani 1 d . . .
C004 C 1.0445(18) 0.5131(4) 0.3147(10) 0.054(2) Uani 1 d . . .
H004 H 1.0767 0.523 0.1893 0.065 Uiso 1 calc R . .
C005 C 0.8245(17) 0.4383(4) 0.5446(11) 0.053(2) Uani 1 d . . .
H005 H 0.7042 0.3963 0.5769 0.064 Uiso 1 calc R . .

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
I001 0.0571(3) 0.0638(3) 0.0412(3) -0.0081(3) -0.0009(2) -0.0148(3)
C001 0.058(5) 0.041(4) 0.038(4) -0.005(4) 0.009(4) 0.002(4)
C002 0.053(5) 0.038(4) 0.046(5) 0.003(4) 0.004(4) 0.005(4)
C003 0.044(4) 0.030(4) 0.041(5) -0.003(3) -0.004(3) -0.003(3)
C004 0.086(6) 0.051(5) 0.026(4) -0.011(4) 0.009(4) -0.002(4)
C005 0.077(5) 0.041(5) 0.043(5) 0.010(4) 0.017(4) -0.014(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
I001 C001 2.006(7) . ?
C001 C002 1.171(9) . ?
C002 C003 1.448(9) . ?
C003 C004 1.367(9) . ?
C003 C005 1.375(8) . ?
C004 C005 1.381(9) 3_766 ?
C004 H004 0.93 . ?
C005 C004 1.381(9) 3_766 ?
C005 H005 0.93 . ?

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
C002 C001 I001 178.0(6) . . ?
C001 C002 C003 177.6(8) . . ?
C004 C003 C005 117.8(6) . . ?
C004 C003 C002 120.4(7) . . ?
C005 C003 C002 121.7(6) . . ?
C003 C004 C005 120.7(7) . 3_766 ?
C003 C004 H004 119.6 . . ?
C005 C004 H004 119.6 3_766 . ?
C003 C005 C004 121.5(6) . 3_766 ?
C003 C005 H005 119.3 . . ?
C004 C005 H005 119.3 3_766 . ?