#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/59/2225986.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2225986
loop_
_publ_author_name
'Muthukumaran, J.'
'Kannan, M.'
'Vanitha, A.'
'Manimaran, Bala'
'Krishna, R.'
_publ_section_title
;
 Bis(μ-phenyltellurido-κ²Te:Te)bis[tetracarbonylrhenium(I)]
;
_journal_coeditor_code           SJ2772
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m558
_journal_page_last               m559
_journal_paper_doi               10.1107/S1600536810014297
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Re2 (C6 H5 Te)2 (C O)8]'
_chemical_formula_moiety         'C40 H20 O16 Re4 Te4'
_chemical_formula_sum            'C40 H20 O16 Re4 Te4'
_chemical_formula_weight         2011.76
_chemical_name_systematic
;
Bis(μ-phenyltellurido-κ²Te:Te)bis[tetracarbonylrhenium(I)]
;
_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-97
_cell_angle_alpha                106.593(7)
_cell_angle_beta                 99.932(9)
_cell_angle_gamma                105.572(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8062(13)
_cell_length_b                   16.3418(15)
_cell_length_c                   17.1000(14)
_cell_measurement_reflns_used    15161
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.5793
_cell_measurement_theta_min      2.9375
_cell_volume                     2435.9(5)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S'
_diffrn_measurement_method       ω
_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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20451
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.318
_exptl_absorpt_correction_T_max  0.1725
_exptl_absorpt_correction_T_min  0.1103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(CrysAlis Pro; Oxford Diffraction, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.743
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.267
_refine_diff_density_min         -2.548
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         8557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0473P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0789
_reflns_number_gt                7388
_reflns_number_total             8557
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            sj2772.cif
_cod_data_source_block           I
_cod_original_cell_volume        2435.9(4)
_cod_database_code               2225986
_cod_database_fobs_code          2225986
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te Te1A 0.29742(5) 0.72479(4) 0.50093(3) 0.01642(12) Uani d . 1 . .
Te Te2A 0.36142(5) 0.60877(4) 0.30316(3) 0.01644(12) Uani d . 1 . .
Te Te1B 0.35375(5) 0.18505(4) 0.27409(3) 0.01525(12) Uani d . 1 . .
Te Te2B 0.20684(5) 0.33550(4) 0.18717(3) 0.01658(12) Uani d . 1 . .
Re Re1A 0.09628(3) 0.60064(2) 0.347709(19) 0.01676(9) Uani d . 1 . .
Re Re2A 0.53570(3) 0.77358(2) 0.431685(18) 0.01559(9) Uani d . 1 . .
Re Re1B 0.06866(3) 0.15893(2) 0.181187(18) 0.01653(9) Uani d . 1 . .
Re Re2B 0.49743(3) 0.33530(2) 0.233289(18) 0.01520(9) Uani d . 1 . .
O O1A 0.1349(9) 0.4515(6) 0.4255(5) 0.058(2) Uani d . 1 . .
O O2A -0.0895(7) 0.4533(5) 0.1750(4) 0.0373(17) Uani d . 1 . .
O O3A -0.1911(7) 0.5972(5) 0.3997(4) 0.0400(18) Uani d . 1 . .
O O4A 0.0784(7) 0.7629(5) 0.2859(4) 0.0307(15) Uani d . 1 . .
O O5A 0.6778(7) 0.6705(5) 0.5350(4) 0.0287(14) Uani d . 1 . .
O O6A 0.7801(7) 0.7870(5) 0.3370(4) 0.0345(16) Uani d . 1 . .
O O7A 0.7103(7) 0.9560(5) 0.5780(4) 0.0401(17) Uani d . 1 . .
O O8A 0.3865(8) 0.8824(5) 0.3393(5) 0.0428(18) Uani d . 1 . .
O O1B 0.1637(7) 0.0630(5) 0.0225(4) 0.0319(16) Uani d . 1 . .
O O2B -0.0790(8) -0.0329(5) 0.1846(4) 0.0408(17) Uani d . 1 . .
O O3B -0.2190(7) 0.1679(6) 0.0799(4) 0.046(2) Uani d . 1 . .
O O4B 0.0069(7) 0.2418(5) 0.3568(4) 0.0308(15) Uani d . 1 . .
O O5B 0.4357(7) 0.2119(5) 0.0444(4) 0.0329(16) Uani d . 1 . .
O O6B 0.8091(7) 0.3224(6) 0.2827(5) 0.051(2) Uani d . 1 . .
O O7B 0.6296(7) 0.5079(5) 0.1913(4) 0.0344(16) Uani d . 1 . .
O O8B 0.5370(8) 0.4615(5) 0.4184(4) 0.048(2) Uani d . 1 . .
C C1A 0.1194(10) 0.5057(7) 0.3980(6) 0.033(2) Uani d . 1 . .
C C2A -0.0188(9) 0.5080(7) 0.2378(6) 0.025(2) Uani d . 1 . .
C C3A -0.0839(9) 0.6001(6) 0.3829(5) 0.024(2) Uani d . 1 . .
C C4A 0.0871(8) 0.7024(6) 0.3063(5) 0.0190(19) Uani d . 1 . .
C C5A 0.6271(8) 0.7069(6) 0.4968(5) 0.0198(18) Uani d . 1 . .
C C6A 0.6887(9) 0.7836(7) 0.3733(5) 0.023(2) Uani d . 1 . .
C C7A 0.6431(9) 0.8870(7) 0.5239(5) 0.028(2) Uani d . 1 . .
C C8A 0.4374(9) 0.8407(7) 0.3710(5) 0.026(2) Uani d . 1 . .
C C9A 0.2264(8) 0.8398(6) 0.5416(5) 0.0168(17) Uani d . 1 . .
C C10A 0.0903(9) 0.8416(7) 0.5024(5) 0.025(2) Uani d . 1 . .
H H10A 0.0299 0.7943 0.4513 0.030 Uiso calc R 1 . .
C C11A 0.0440(10) 0.9135(6) 0.5392(5) 0.026(2) Uani d . 1 . .
H H11A -0.0493 0.9138 0.5128 0.031 Uiso calc R 1 . .
C C12A 0.1285(10) 0.9834(7) 0.6117(6) 0.030(2) Uani d . 1 . .
H H12A 0.0944 1.0312 0.6364 0.036 Uiso calc R 1 . .
C C13A 0.2672(10) 0.9826(7) 0.6488(6) 0.032(2) Uani d . 1 . .
H H13A 0.3292 1.0317 0.6982 0.038 Uiso calc R 1 . .
C C14A 0.3154(10) 0.9112(7) 0.6144(5) 0.029(2) Uani d . 1 . .
H H14A 0.4092 0.9114 0.6406 0.035 Uiso calc R 1 . .
C C15A 0.3338(9) 0.6387(6) 0.1869(5) 0.0183(17) Uani d . 1 . .
C C16A 0.4588(9) 0.6670(7) 0.1605(5) 0.027(2) Uani d . 1 . .
H H16A 0.5529 0.6779 0.1956 0.032 Uiso calc R 1 . .
C C17A 0.4462(10) 0.6795(7) 0.0813(5) 0.027(2) Uani d . 1 . .
H H17A 0.5316 0.6999 0.0635 0.033 Uiso calc R 1 . .
C C18A 0.3091(10) 0.6620(7) 0.0303(5) 0.029(2) Uani d . 1 . .
H H18A 0.3004 0.6699 -0.0230 0.035 Uiso calc R 1 . .
C C19A 0.1826(10) 0.6327(7) 0.0560(5) 0.028(2) Uani d . 1 . .
H H19A 0.0883 0.6196 0.0200 0.034 Uiso calc R 1 . .
C C20A 0.1964(9) 0.6228(6) 0.1357(5) 0.024(2) Uani d . 1 . .
H H20A 0.1112 0.6051 0.1545 0.029 Uiso calc R 1 . .
C C1B 0.1288(9) 0.1010(6) 0.0792(5) 0.0227(19) Uani d . 1 . .
C C2B -0.0234(9) 0.0381(6) 0.1836(5) 0.0220(19) Uani d . 1 . .
C C3B -0.1129(9) 0.1624(7) 0.1170(5) 0.026(2) Uani d . 1 . .
C C4B 0.0294(8) 0.2123(6) 0.2923(5) 0.0189(18) Uani d . 1 . .
C C5B 0.4600(9) 0.2567(6) 0.1133(5) 0.0206(19) Uani d . 1 . .
C C6B 0.6923(10) 0.3255(7) 0.2651(5) 0.027(2) Uani d . 1 . .
C C7B 0.5788(9) 0.4447(7) 0.2070(5) 0.023(2) Uani d . 1 . .
C C8B 0.5214(9) 0.4138(7) 0.3521(5) 0.027(2) Uani d . 1 . .
C C9B 0.3979(8) 0.0687(6) 0.2002(5) 0.0172(17) Uani d . 1 . .
C C10B 0.5088(10) 0.0756(7) 0.1601(5) 0.028(2) Uani d . 1 . .
H H10B 0.5667 0.1334 0.1621 0.034 Uiso calc R 1 . .
C C11B 0.5364(11) -0.0016(8) 0.1168(6) 0.037(2) Uani d . 1 . .
H H11B 0.6135 0.0035 0.0897 0.044 Uiso calc R 1 . .
C C12B 0.4503(12) -0.0871(7) 0.1132(6) 0.036(2) Uani d . 1 . .
H H12B 0.4691 -0.1401 0.0840 0.044 Uiso calc R 1 . .
C C13B 0.3373(11) -0.0936(7) 0.1526(6) 0.032(2) Uani d . 1 . .
H H13B 0.2755 -0.1515 0.1481 0.039 Uiso calc R 1 . .
C C14B 0.3140(10) -0.0152(6) 0.1991(5) 0.026(2) Uani d . 1 . .
H H14B 0.2415 -0.0193 0.2295 0.031 Uiso calc R 1 . .
C C15B 0.1889(8) 0.3331(6) 0.0598(5) 0.0185(18) Uani d . 1 . .
C C16B 0.2680(10) 0.4114(7) 0.0489(5) 0.028(2) Uani d . 1 . .
H H16B 0.3248 0.4638 0.0969 0.033 Uiso calc R 1 . .
C C17B 0.2642(10) 0.4132(7) -0.0335(5) 0.028(2) Uani d . 1 . .
H H17B 0.3195 0.4668 -0.0405 0.034 Uiso calc R 1 . .
C C18B 0.1808(9) 0.3378(7) -0.1040(5) 0.027(2) Uani d . 1 . .
H H18B 0.1789 0.3394 -0.1593 0.033 Uiso calc R 1 . .
C C19B 0.0998(10) 0.2595(7) -0.0936(6) 0.031(2) Uani d . 1 . .
H H19B 0.0430 0.2073 -0.1419 0.037 Uiso calc R 1 . .
C C20B 0.1017(9) 0.2572(7) -0.0113(5) 0.024(2) Uani d . 1 . .
H H20B 0.0438 0.2043 -0.0044 0.029 Uiso calc R 1 . .
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'
O O 0.0106 0.0060 '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'
Te Te -0.5308 1.6751 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C9A Te1A Re1A . . 108.5(2) ?
C9A Te1A Re2A . . 108.5(2) ?
Re1A Te1A Re2A . . 96.25(2) ?
C15A Te2A Re2A . . 105.6(2) ?
C15A Te2A Re1A . . 105.0(2) ?
Re2A Te2A Re1A . . 96.76(2) ?
C9B Te1B Re2B . . 107.9(2) ?
C9B Te1B Re1B . . 102.1(2) ?
Re2B Te1B Re1B . . 95.74(2) ?
C15B Te2B Re1B . . 108.3(2) ?
C15B Te2B Re2B . . 100.4(2) ?
Re1B Te2B Re2B . . 96.11(2) ?
C2A Re1A C3A . . 90.7(3) ?
C2A Re1A C4A . . 92.9(3) ?
C3A Re1A C4A . . 89.8(3) ?
C2A Re1A C1A . . 91.8(4) ?
C3A Re1A C1A . . 91.4(4) ?
C4A Re1A C1A . . 175.2(4) ?
C2A Re1A Te1A . . 171.3(2) ?
C3A Re1A Te1A . . 97.4(2) ?
C4A Re1A Te1A . . 90.4(2) ?
C1A Re1A Te1A . . 84.8(3) ?
C2A Re1A Te2A . . 91.8(2) ?
C3A Re1A Te2A . . 177.5(3) ?
C4A Re1A Te2A . . 89.3(2) ?
C1A Re1A Te2A . . 89.2(3) ?
Te1A Re1A Te2A . . 80.23(2) ?
C7A Re2A C6A . . 93.9(4) ?
C7A Re2A C8A . . 89.2(4) ?
C6A Re2A C8A . . 92.4(3) ?
C7A Re2A C5A . . 90.1(4) ?
C6A Re2A C5A . . 90.6(3) ?
C8A Re2A C5A . . 176.9(3) ?
C7A Re2A Te2A . . 175.6(2) ?
C6A Re2A Te2A . . 90.5(3) ?
C8A Re2A Te2A . . 90.0(3) ?
C5A Re2A Te2A . . 90.5(2) ?
C7A Re2A Te1A . . 95.6(2) ?
C6A Re2A Te1A . . 169.6(3) ?
C8A Re2A Te1A . . 92.0(2) ?
C5A Re2A Te1A . . 85.1(2) ?
Te2A Re2A Te1A . . 80.14(2) ?
C3B Re1B C2B . . 93.9(4) ?
C3B Re1B C1B . . 95.1(3) ?
C2B Re1B C1B . . 88.5(3) ?
C3B Re1B C4B . . 92.5(3) ?
C2B Re1B C4B . . 89.0(3) ?
C1B Re1B C4B . . 172.1(3) ?
C3B Re1B Te2B . . 88.0(3) ?
C2B Re1B Te2B . . 176.9(2) ?
C1B Re1B Te2B . . 93.7(3) ?
C4B Re1B Te2B . . 88.5(2) ?
C3B Re1B Te1B . . 169.9(3) ?
C2B Re1B Te1B . . 96.2(2) ?
C1B Re1B Te1B . . 85.5(2) ?
C4B Re1B Te1B . . 87.3(2) ?
Te2B Re1B Te1B . . 81.86(2) ?
C6B Re2B C7B . . 91.7(4) ?
C6B Re2B C5B . . 92.2(3) ?
C7B Re2B C5B . . 91.1(4) ?
C6B Re2B C8B . . 91.4(4) ?
C7B Re2B C8B . . 89.3(4) ?
C5B Re2B C8B . . 176.3(3) ?
C6B Re2B Te1B . . 94.2(3) ?
C7B Re2B Te1B . . 173.5(2) ?
C5B Re2B Te1B . . 91.3(2) ?
C8B Re2B Te1B . . 87.9(3) ?
C6B Re2B Te2B . . 175.5(3) ?
C7B Re2B Te2B . . 92.6(2) ?
C5B Re2B Te2B . . 86.6(2) ?
C8B Re2B Te2B . . 89.7(3) ?
Te1B Re2B Te2B . . 81.502(19) ?
O1A C1A Re1A . . 178.4(9) ?
O2A C2A Re1A . . 177.7(8) ?
O3A C3A Re1A . . 176.9(8) ?
O4A C4A Re1A . . 176.2(7) ?
O5A C5A Re2A . . 178.4(7) ?
O6A C6A Re2A . . 178.0(9) ?
O7A C7A Re2A . . 178.1(8) ?
O8A C8A Re2A . . 176.8(9) ?
C14A C9A C10A . . 119.4(8) ?
C14A C9A Te1A . . 117.5(6) ?
C10A C9A Te1A . . 122.9(6) ?
C11A C10A C9A . . 119.4(8) ?
C11A C10A H10A . . 120.3 ?
C9A C10A H10A . . 120.3 ?
C12A C11A C10A . . 122.1(8) ?
C12A C11A H11A . . 119.0 ?
C10A C11A H11A . . 119.0 ?
C11A C12A C13A . . 118.1(8) ?
C11A C12A H12A . . 120.9 ?
C13A C12A H12A . . 120.9 ?
C14A C13A C12A . . 121.1(9) ?
C14A C13A H13A . . 119.4 ?
C12A C13A H13A . . 119.4 ?
C9A C14A C13A . . 119.8(8) ?
C9A C14A H14A . . 120.1 ?
C13A C14A H14A . . 120.1 ?
C20A C15A C16A . . 120.0(7) ?
C20A C15A Te2A . . 122.3(6) ?
C16A C15A Te2A . . 117.4(6) ?
C15A C16A C17A . . 120.0(8) ?
C15A C16A H16A . . 120.0 ?
C17A C16A H16A . . 120.0 ?
C18A C17A C16A . . 119.5(8) ?
C18A C17A H17A . . 120.2 ?
C16A C17A H17A . . 120.2 ?
C17A C18A C19A . . 120.8(8) ?
C17A C18A H18A . . 119.6 ?
C19A C18A H18A . . 119.6 ?
C18A C19A C20A . . 119.3(8) ?
C18A C19A H19A . . 120.4 ?
C20A C19A H19A . . 120.4 ?
C15A C20A C19A . . 120.3(8) ?
C15A C20A H20A . . 119.8 ?
C19A C20A H20A . . 119.8 ?
O1B C1B Re1B . . 175.4(8) ?
O2B C2B Re1B . . 179.2(8) ?
O3B C3B Re1B . . 177.5(9) ?
O4B C4B Re1B . . 178.7(7) ?
O5B C5B Re2B . . 178.6(7) ?
O6B C6B Re2B . . 177.4(8) ?
O7B C7B Re2B . . 178.1(7) ?
O8B C8B Re2B . . 177.0(9) ?
C10B C9B C14B . . 120.5(8) ?
C10B C9B Te1B . . 123.1(7) ?
C14B C9B Te1B . . 116.3(5) ?
C9B C10B C11B . . 120.3(9) ?
C9B C10B H10B . . 119.8 ?
C11B C10B H10B . . 119.8 ?
C10B C11B C12B . . 120.0(9) ?
C10B C11B H11B . . 120.0 ?
C12B C11B H11B . . 120.0 ?
C13B C12B C11B . . 119.3(9) ?
C13B C12B H12B . . 120.3 ?
C11B C12B H12B . . 120.3 ?
C12B C13B C14B . . 120.4(9) ?
C12B C13B H13B . . 119.8 ?
C14B C13B H13B . . 119.8 ?
C9B C14B C13B . . 119.4(8) ?
C9B C14B H14B . . 120.3 ?
C13B C14B H14B . . 120.3 ?
C16B C15B C20B . . 119.5(7) ?
C16B C15B Te2B . . 117.4(6) ?
C20B C15B Te2B . . 123.1(6) ?
C15B C16B C17B . . 120.1(9) ?
C15B C16B H16B . . 119.9 ?
C17B C16B H16B . . 119.9 ?
C18B C17B C16B . . 120.7(9) ?
C18B C17B H17B . . 119.7 ?
C16B C17B H17B . . 119.7 ?
C17B C18B C19B . . 119.6(8) ?
C17B C18B H18B . . 120.2 ?
C19B C18B H18B . . 120.2 ?
C18B C19B C20B . . 120.2(9) ?
C18B C19B H19B . . 119.9 ?
C20B C19B H19B . . 119.9 ?
C15B C20B C19B . . 119.9(9) ?
C15B C20B H20B . . 120.0 ?
C19B C20B H20B . . 120.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Te1A C9A . 2.150(8) ?
Te1A Re1A . 2.8115(7) ?
Te1A Re2A . 2.8269(7) ?
Te2A C15A . 2.169(8) ?
Te2A Re2A . 2.8031(8) ?
Te2A Re1A . 2.8131(7) ?
Te1B C9B . 2.158(8) ?
Te1B Re2B . 2.8215(7) ?
Te1B Re1B . 2.8217(7) ?
Te2B C15B . 2.143(7) ?
Te2B Re1B . 2.8030(7) ?
Te2B Re2B . 2.8237(7) ?
Re1A C2A . 1.955(9) ?
Re1A C3A . 1.962(8) ?
Re1A C4A . 2.001(9) ?
Re1A C1A . 2.020(10) ?
Re2A C7A . 1.935(10) ?
Re2A C6A . 1.937(8) ?
Re2A C8A . 2.019(9) ?
Re2A C5A . 2.026(9) ?
Re1B C3B . 1.947(8) ?
Re1B C2B . 1.954(9) ?
Re1B C1B . 2.000(8) ?
Re1B C4B . 2.001(8) ?
Re2B C6B . 1.957(9) ?
Re2B C7B . 1.963(9) ?
Re2B C5B . 1.994(8) ?
Re2B C8B . 2.004(9) ?
O1A C1A . 1.148(12) ?
O2A C2A . 1.138(11) ?
O3A C3A . 1.129(10) ?
O4A C4A . 1.157(11) ?
O5A C5A . 1.138(10) ?
O6A C6A . 1.174(10) ?
O7A C7A . 1.164(12) ?
O8A C8A . 1.146(11) ?
O1B C1B . 1.152(10) ?
O2B C2B . 1.147(11) ?
O3B C3B . 1.162(10) ?
O4B C4B . 1.155(9) ?
O5B C5B . 1.139(10) ?
O6B C6B . 1.151(10) ?
O7B C7B . 1.147(11) ?
O8B C8B . 1.134(11) ?
C9A C14A . 1.386(12) ?
C9A C10A . 1.398(11) ?
C10A C11A . 1.395(12) ?
C10A H10A . 0.9500 ?
C11A C12A . 1.363(13) ?
C11A H11A . 0.9500 ?
C12A C13A . 1.403(13) ?
C12A H12A . 0.9500 ?
C13A C14A . 1.390(13) ?
C13A H13A . 0.9500 ?
C14A H14A . 0.9500 ?
C15A C20A . 1.387(11) ?
C15A C16A . 1.388(12) ?
C16A C17A . 1.416(11) ?
C16A H16A . 0.9500 ?
C17A C18A . 1.377(13) ?
C17A H17A . 0.9500 ?
C18A C19A . 1.396(13) ?
C18A H18A . 0.9500 ?
C19A C20A . 1.405(11) ?
C19A H19A . 0.9500 ?
C20A H20A . 0.9500 ?
C9B C10B . 1.378(11) ?
C9B C14B . 1.390(12) ?
C10B C11B . 1.390(13) ?
C10B H10B . 0.9500 ?
C11B C12B . 1.402(15) ?
C11B H11B . 0.9500 ?
C12B C13B . 1.390(13) ?
C12B H12B . 0.9500 ?
C13B C14B . 1.401(13) ?
C13B H13B . 0.9500 ?
C14B H14B . 0.9500 ?
C15B C16B . 1.389(12) ?
C15B C20B . 1.400(12) ?
C16B C17B . 1.411(11) ?
C16B H16B . 0.9500 ?
C17B C18B . 1.383(13) ?
C17B H17B . 0.9500 ?
C18B C19B . 1.390(13) ?
C18B H18B . 0.9500 ?
C19B C20B . 1.415(12) ?
C19B H19B . 0.9500 ?
C20B H20B . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C16A H16A O6A 1 0.95 2.74 3.592(11) 148.8
C20A H20A O2A 1 0.95 2.87 3.678(12) 143.1
C12B H12B O5B 2_655 0.95 2.63 3.433(11) 143.2
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C9A Te1A Re1A C2A . . . . 154.5(18) ?
Re2A Te1A Re1A C2A . . . . 42.6(17) ?
C9A Te1A Re1A C3A . . . . -48.0(3) ?
Re2A Te1A Re1A C3A . . . . -159.9(3) ?
C9A Te1A Re1A C4A . . . . 41.9(3) ?
Re2A Te1A Re1A C4A . . . . -70.0(2) ?
C9A Te1A Re1A C1A . . . . -138.7(3) ?
Re2A Te1A Re1A C1A . . . . 109.4(3) ?
C9A Te1A Re1A Te2A . . . . 131.2(2) ?
Re2A Te1A Re1A Te2A . . . . 19.292(18) ?
C15A Te2A Re1A C2A . . . . 55.8(3) ?
Re2A Te2A Re1A C2A . . . . 164.0(3) ?
C15A Te2A Re1A C3A . . . . -108(6) ?
Re2A Te2A Re1A C3A . . . . 0(6) ?
C15A Te2A Re1A C4A . . . . -37.1(3) ?
Re2A Te2A Re1A C4A . . . . 71.1(2) ?
C15A Te2A Re1A C1A . . . . 147.5(4) ?
Re2A Te2A Re1A C1A . . . . -104.3(3) ?
C15A Te2A Re1A Te1A . . . . -127.6(2) ?
Re2A Te2A Re1A Te1A . . . . -19.483(18) ?
C15A Te2A Re2A C7A . . . . 114(4) ?
Re1A Te2A Re2A C7A . . . . 6(4) ?
C15A Te2A Re2A C6A . . . . -57.4(3) ?
Re1A Te2A Re2A C6A . . . . -165.1(3) ?
C15A Te2A Re2A C8A . . . . 35.0(3) ?
Re1A Te2A Re2A C8A . . . . -72.6(2) ?
C15A Te2A Re2A C5A . . . . -148.0(3) ?
Re1A Te2A Re2A C5A . . . . 104.3(2) ?
C15A Te2A Re2A Te1A . . . . 127.1(2) ?
Re1A Te2A Re2A Te1A . . . . 19.378(17) ?
C9A Te1A Re2A C7A . . . . 47.8(3) ?
Re1A Te1A Re2A C7A . . . . 159.6(3) ?
C9A Te1A Re2A C6A . . . . -156.6(13) ?
Re1A Te1A Re2A C6A . . . . -44.8(13) ?
C9A Te1A Re2A C8A . . . . -41.6(3) ?
Re1A Te1A Re2A C8A . . . . 70.3(3) ?
C9A Te1A Re2A C5A . . . . 137.4(3) ?
Re1A Te1A Re2A C5A . . . . -110.8(2) ?
C9A Te1A Re2A Te2A . . . . -131.2(2) ?
Re1A Te1A Re2A Te2A . . . . -19.370(18) ?
C15B Te2B Re1B C3B . . . . -60.3(3) ?
Re2B Te2B Re1B C3B . . . . -163.4(3) ?
C15B Te2B Re1B C2B . . . . 171(4) ?
Re2B Te2B Re1B C2B . . . . 68(4) ?
C15B Te2B Re1B C1B . . . . 34.7(3) ?
Re2B Te2B Re1B C1B . . . . -68.4(2) ?
C15B Te2B Re1B C4B . . . . -152.9(3) ?
Re2B Te2B Re1B C4B . . . . 104.0(2) ?
C15B Te2B Re1B Te1B . . . . 119.6(2) ?
Re2B Te2B Re1B Te1B . . . . 16.538(16) ?
C9B Te1B Re1B C3B . . . . -125.8(15) ?
Re2B Te1B Re1B C3B . . . . -16.1(15) ?
C9B Te1B Re1B C2B . . . . 56.1(3) ?
Re2B Te1B Re1B C2B . . . . 165.9(2) ?
C9B Te1B Re1B C1B . . . . -31.9(3) ?
Re2B Te1B Re1B C1B . . . . 77.9(3) ?
C9B Te1B Re1B C4B . . . . 144.8(3) ?
Re2B Te1B Re1B C4B . . . . -105.4(2) ?
C9B Te1B Re1B Te2B . . . . -126.3(2) ?
Re2B Te1B Re1B Te2B . . . . -16.540(17) ?
C9B Te1B Re2B C6B . . . . -57.6(3) ?
Re1B Te1B Re2B C6B . . . . -162.3(3) ?
C9B Te1B Re2B C7B . . . . 147(2) ?
Re1B Te1B Re2B C7B . . . . 42(2) ?
C9B Te1B Re2B C5B . . . . 34.7(3) ?
Re1B Te1B Re2B C5B . . . . -70.0(2) ?
C9B Te1B Re2B C8B . . . . -148.9(3) ?
Re1B Te1B Re2B C8B . . . . 106.4(3) ?
C9B Te1B Re2B Te2B . . . . 121.1(2) ?
Re1B Te1B Re2B Te2B . . . . 16.430(17) ?
C15B Te2B Re2B C6B . . . . -110(3) ?
Re1B Te2B Re2B C6B . . . . 0(3) ?
C15B Te2B Re2B C7B . . . . 56.3(4) ?
Re1B Te2B Re2B C7B . . . . 166.2(3) ?
C15B Te2B Re2B C5B . . . . -34.6(3) ?
Re1B Te2B Re2B C5B . . . . 75.3(2) ?
C15B Te2B Re2B C8B . . . . 145.7(4) ?
Re1B Te2B Re2B C8B . . . . -104.4(3) ?
C15B Te2B Re2B Te1B . . . . -126.4(2) ?
Re1B Te2B Re2B Te1B . . . . -16.555(16) ?
C2A Re1A C1A O1A . . . . 7E1(4) ?
C3A Re1A C1A O1A . . . . 17E1(4) ?
C4A Re1A C1A O1A . . . . -9E1(4) ?
Te1A Re1A C1A O1A . . . . -10E1(4) ?
Te2A Re1A C1A O1A . . . . -2E1(4) ?
C3A Re1A C2A O2A . . . . -2E1(2) ?
C4A Re1A C2A O2A . . . . -11E1(2) ?
C1A Re1A C2A O2A . . . . 7E1(2) ?
Te1A Re1A C2A O2A . . . . 14E1(2) ?
Te2A Re1A C2A O2A . . . . 16E1(2) ?
C2A Re1A C3A O3A . . . . -4(17) ?
C4A Re1A C3A O3A . . . . 89(17) ?
C1A Re1A C3A O3A . . . . -96(17) ?
Te1A Re1A C3A O3A . . . . 18E1(10) ?
Te2A Re1A C3A O3A . . . . 160(12) ?
C2A Re1A C4A O4A . . . . 123(11) ?
C3A Re1A C4A O4A . . . . 33(11) ?
C1A Re1A C4A O4A . . . . -72(12) ?
Te1A Re1A C4A O4A . . . . -65(11) ?
Te2A Re1A C4A O4A . . . . -145(11) ?
C7A Re2A C5A O5A . . . . 5E1(3) ?
C6A Re2A C5A O5A . . . . 14E1(3) ?
C8A Re2A C5A O5A . . . . -3E1(3) ?
Te2A Re2A C5A O5A . . . . -13E1(3) ?
Te1A Re2A C5A O5A . . . . -5E1(3) ?
C7A Re2A C6A O6A . . . . 15E1(2) ?
C8A Re2A C6A O6A . . . . -12E1(2) ?
C5A Re2A C6A O6A . . . . 6E1(2) ?
Te2A Re2A C6A O6A . . . . -3E1(2) ?
Te1A Re2A C6A O6A . . . . -0E1(2) ?
C6A Re2A C7A O7A . . . . 2E1(3) ?
C8A Re2A C7A O7A . . . . -7E1(3) ?
C5A Re2A C7A O7A . . . . 11E1(3) ?
Te2A Re2A C7A O7A . . . . -15E1(2) ?
Te1A Re2A C7A O7A . . . . -17E1(3) ?
C7A Re2A C8A O8A . . . . 13(14) ?
C6A Re2A C8A O8A . . . . -81(14) ?
C5A Re2A C8A O8A . . . . 88(15) ?
Te2A Re2A C8A O8A . . . . -171(14) ?
Te1A Re2A C8A O8A . . . . 108(14) ?
Re1A Te1A C9A C14A . . . . -176.9(6) ?
Re2A Te1A C9A C14A . . . . -73.5(6) ?
Re1A Te1A C9A C10A . . . . 8.9(7) ?
Re2A Te1A C9A C10A . . . . 112.3(6) ?
C14A C9A C10A C11A . . . . -2.5(13) ?
Te1A C9A C10A C11A . . . . 171.6(6) ?
C9A C10A C11A C12A . . . . 1.1(14) ?
C10A C11A C12A C13A . . . . 1.2(14) ?
C11A C12A C13A C14A . . . . -2.2(14) ?
C10A C9A C14A C13A . . . . 1.6(13) ?
Te1A C9A C14A C13A . . . . -172.8(7) ?
C12A C13A C14A C9A . . . . 0.8(14) ?
Re2A Te2A C15A C20A . . . . -121.9(7) ?
Re1A Te2A C15A C20A . . . . -20.3(7) ?
Re2A Te2A C15A C16A . . . . 64.0(7) ?
Re1A Te2A C15A C16A . . . . 165.7(6) ?
C20A C15A C16A C17A . . . . 0.0(14) ?
Te2A C15A C16A C17A . . . . 174.2(7) ?
C15A C16A C17A C18A . . . . -1.1(14) ?
C16A C17A C18A C19A . . . . 0.5(15) ?
C17A C18A C19A C20A . . . . 1.2(15) ?
C16A C15A C20A C19A . . . . 1.8(13) ?
Te2A C15A C20A C19A . . . . -172.2(7) ?
C18A C19A C20A C15A . . . . -2.4(14) ?
C3B Re1B C1B O1B . . . . -123(9) ?
C2B Re1B C1B O1B . . . . -29(9) ?
C4B Re1B C1B O1B . . . . 43(10) ?
Te2B Re1B C1B O1B . . . . 149(9) ?
Te1B Re1B C1B O1B . . . . 67(9) ?
C3B Re1B C2B O2B . . . . -0E1(6) ?
C1B Re1B C2B O2B . . . . -10E1(6) ?
C4B Re1B C2B O2B . . . . 9E1(6) ?
Te2B Re1B C2B O2B . . . . 13E1(6) ?
Te1B Re1B C2B O2B . . . . 18E1(10) ?
C2B Re1B C3B O3B . . . . 158(17) ?
C1B Re1B C3B O3B . . . . -113(17) ?
C4B Re1B C3B O3B . . . . 69(17) ?
Te2B Re1B C3B O3B . . . . -20(17) ?
Te1B Re1B C3B O3B . . . . -20(18) ?
C3B Re1B C4B O4B . . . . 12E1(3) ?
C2B Re1B C4B O4B . . . . 3E1(3) ?
C1B Re1B C4B O4B . . . . -4E1(3) ?
Te2B Re1B C4B O4B . . . . -15E1(3) ?
Te1B Re1B C4B O4B . . . . -7E1(3) ?
C6B Re2B C5B O5B . . . . 17E1(10) ?
C7B Re2B C5B O5B . . . . -10E1(3) ?
C8B Re2B C5B O5B . . . . 0E1(4) ?
Te1B Re2B C5B O5B . . . . 8E1(3) ?
Te2B Re2B C5B O5B . . . . -0E1(3) ?
C7B Re2B C6B O6B . . . . -1E1(2) ?
C5B Re2B C6B O6B . . . . 8E1(2) ?
C8B Re2B C6B O6B . . . . -10E1(2) ?
Te1B Re2B C6B O6B . . . . 18E1(10) ?
Te2B Re2B C6B O6B . . . . 159(18) ?
C6B Re2B C7B O7B . . . . 2E1(3) ?
C5B Re2B C7B O7B . . . . -7E1(3) ?
C8B Re2B C7B O7B . . . . 11E1(3) ?
Te1B Re2B C7B O7B . . . . 18E1(10) ?
Te2B Re2B C7B O7B . . . . -16E1(3) ?
C6B Re2B C8B O8B . . . . 95(16) ?
C7B Re2B C8B O8B . . . . 4(16) ?
C5B Re2B C8B O8B . . . . -93(16) ?
Te1B Re2B C8B O8B . . . . -170(16) ?
Te2B Re2B C8B O8B . . . . -89(16) ?
Re2B Te1B C9B C10B . . . . 16.1(7) ?
Re1B Te1B C9B C10B . . . . 116.3(6) ?
Re2B Te1B C9B C14B . . . . -168.0(5) ?
Re1B Te1B C9B C14B . . . . -67.8(6) ?
C14B C9B C10B C11B . . . . 1.1(13) ?
Te1B C9B C10B C11B . . . . 176.9(7) ?
C9B C10B C11B C12B . . . . 0.6(14) ?
C10B C11B C12B C13B . . . . 0.4(14) ?
C11B C12B C13B C14B . . . . -3.1(14) ?
C10B C9B C14B C13B . . . . -3.7(12) ?
Te1B C9B C14B C13B . . . . -179.7(6) ?
C12B C13B C14B C9B . . . . 4.7(13) ?
Re1B Te2B C15B C16B . . . . -171.2(6) ?
Re2B Te2B C15B C16B . . . . -71.2(6) ?
Re1B Te2B C15B C20B . . . . 9.0(7) ?
Re2B Te2B C15B C20B . . . . 109.1(6) ?
C20B C15B C16B C17B . . . . -2.1(12) ?
Te2B C15B C16B C17B . . . . 178.1(6) ?
C15B C16B C17B C18B . . . . 0.7(13) ?
C16B C17B C18B C19B . . . . 0.1(13) ?
C17B C18B C19B C20B . . . . 0.5(13) ?
C16B C15B C20B C19B . . . . 2.8(12) ?
Te2B C15B C20B C19B . . . . -177.5(6) ?
C18B C19B C20B C15B . . . . -2.0(13) ?
