#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/82/4308262.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_4308262
loop_
_publ_author_name
'Nguyen Hung Huy'
'Ulrich Abram'
_publ_contact_author
;
      Ulrich Abram
      Free University of Berlin     
      Institute of Chemistry             
      Fabeckstrasse 34-36                     
      D-14195 Berlin         
      Germany                          
;
_publ_contact_author_email       abram@chemie.fu-berlin.de
_publ_contact_author_fax         '0049 (0)30 838 52676'
_publ_contact_author_phone       '0049 (0)30 838 54002'
_publ_section_title
;
Rhenium and Technetium Complexes with N,N-Dialkyl-N'-benzoylthioureas
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5310
_journal_page_last               5319
_journal_paper_doi               10.1021/ic070323x
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C48 H60  N8 O7  Re2 S4'
_chemical_formula_sum            'C48 H60 N8 O7 Re2 S4'
_chemical_formula_weight         1361.68
_chemical_name_common            Re2O3(PhCONCSCEt2)4
_chemical_name_systematic
;
mu-oxo{bis(N-benzoyl-N'N'-diethylthioureato)oxorhenium(V)} 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.50(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.955(9)
_cell_length_b                   15.933(9)
_cell_length_c                   16.66(1)
_cell_measurement_reflns_used    355
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      3.20
_cell_volume                     5275(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    Ortep
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       'rotation method'
_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  0.1978
_diffrn_reflns_av_sigmaI/netI    0.1462
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56774
_diffrn_reflns_theta_full        29.28
_diffrn_reflns_theta_max         29.28
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0.5
_exptl_absorpt_coefficient_mu    4.800
_exptl_absorpt_correction_T_max  0.6845
_exptl_absorpt_correction_T_min  0.4659
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.891
_refine_diff_density_min         -4.707
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       0.00102(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         14195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0217P)²+10.8305P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                9066
_reflns_number_total             14195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070323x-file001_6.cif
_cod_data_source_block           dimerreoet2btu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'heavy atom' was changed to
'heavy'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_formula_sum        'C48 H60 N8 O7  Re2 S4'
_cod_database_code               4308262
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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.217495(17) 0.46021(2) 0.08333(2) 0.02679(10) Uani 1 1 d . . .
O10 O 0.1945(4) 0.3907(4) 0.1469(5) 0.0470(18) Uani 1 1 d . . .
O30 O 0.2543(3) 0.5231(3) 0.0119(4) 0.0275(13) Uani 1 1 d . . .
S1 S 0.11020(11) 0.46843(14) -0.01685(16) 0.0350(5) Uani 1 1 d . . .
C2 C 0.0990(4) 0.3792(6) -0.0802(6) 0.032(2) Uani 1 1 d . . .
N3 N 0.1451(4) 0.3232(5) -0.0889(5) 0.0368(19) Uani 1 1 d . . .
C4 C 0.2086(4) 0.3173(5) -0.0425(6) 0.0264(18) Uani 1 1 d . . .
O5 O 0.2436(3) 0.3585(4) 0.0210(5) 0.0396(17) Uani 1 1 d . . .
C31 C 0.2453(4) 0.2446(5) -0.0653(6) 0.0295(19) Uani 1 1 d . . .
C32 C 0.3096(5) 0.2250(5) -0.0119(6) 0.032(2) Uani 1 1 d . . .
H32 H 0.3309 0.2607 0.0327 0.039 Uiso 1 1 calc R . .
C33 C 0.3423(5) 0.1528(6) -0.0246(8) 0.045(3) Uani 1 1 d . . .
H33 H 0.3848 0.1392 0.0117 0.054 Uiso 1 1 calc R . .
C34 C 0.3099(6) 0.1011(6) -0.0929(8) 0.050(3) Uani 1 1 d . . .
H34 H 0.3305 0.0514 -0.1007 0.060 Uiso 1 1 calc R . .
C35 C 0.2484(6) 0.1221(7) -0.1488(8) 0.056(3) Uani 1 1 d . . .
H35 H 0.2289 0.0888 -0.1961 0.067 Uiso 1 1 calc R . .
C36 C 0.2157(6) 0.1930(6) -0.1343(7) 0.041(2) Uani 1 1 d . . .
H36 H 0.1733 0.2063 -0.1712 0.049 Uiso 1 1 calc R . .
N6 N 0.0359(4) 0.3633(5) -0.1282(6) 0.045(2) Uani 1 1 d . . .
C43 C -0.0217(5) 0.4148(7) -0.1249(8) 0.048(3) Uani 1 1 d . . .
H43A H -0.0140 0.4330 -0.0671 0.057 Uiso 1 1 calc R . .
H43B H -0.0619 0.3803 -0.1413 0.057 Uiso 1 1 calc R . .
C44 C -0.0338(6) 0.4916(7) -0.1820(7) 0.053(3) Uani 1 1 d . . .
H44A H -0.0718 0.5222 -0.1772 0.080 Uiso 1 1 calc R . .
H44B H -0.0425 0.4741 -0.2397 0.080 Uiso 1 1 calc R . .
H44C H 0.0053 0.5269 -0.1654 0.080 Uiso 1 1 calc R . .
C41 C 0.0174(7) 0.2756(12) -0.1763(9) 0.087(5) Uani 1 1 d . . .
H41A H 0.0538 0.2354 -0.1562 0.104 Uiso 1 1 calc R . .
H41B H -0.0234 0.2521 -0.1699 0.104 Uiso 1 1 calc R . .
C42 C 0.0081(11) 0.2992(11) -0.2610(15) 0.140(10) Uani 1 1 d . . .
H42A H -0.0033 0.2506 -0.2968 0.210 Uiso 1 1 calc R . .
H42B H 0.0488 0.3236 -0.2651 0.210 Uiso 1 1 calc R . .
H42C H -0.0277 0.3396 -0.2788 0.210 Uiso 1 1 calc R . .
S11 S 0.19895(11) 0.58209(13) 0.15043(15) 0.0310(5) Uani 1 1 d . . .
C12 C 0.2696(4) 0.5955(5) 0.2418(5) 0.0273(17) Uani 1 1 d . . .
N13 N 0.3318(3) 0.5667(4) 0.2561(5) 0.0309(17) Uani 1 1 d . . .
C14 C 0.3523(4) 0.5070(5) 0.2147(6) 0.029(2) Uani 1 1 d . . .
O15 O 0.3186(3) 0.4548(4) 0.1603(4) 0.0373(15) Uani 1 1 d . . .
C51 C 0.4267(4) 0.4955(5) 0.2395(6) 0.031(2) Uani 1 1 d . . .
C52 C 0.4543(5) 0.4536(7) 0.1863(8) 0.048(3) Uani 1 1 d . . .
H52 H 0.4268 0.4325 0.1349 0.057 Uiso 1 1 calc R . .
C53 C 0.5246(6) 0.4427(7) 0.2103(9) 0.064(4) Uani 1 1 d . . .
H53 H 0.5431 0.4131 0.1750 0.076 Uiso 1 1 calc R . .
C54 C 0.5652(5) 0.4743(7) 0.2832(9) 0.064(4) Uani 1 1 d . . .
H54 H 0.6114 0.4665 0.2979 0.077 Uiso 1 1 calc R . .
C55 C 0.5388(5) 0.5183(7) 0.3366(9) 0.060(3) Uani 1 1 d . . .
H55 H 0.5671 0.5409 0.3867 0.072 Uiso 1 1 calc R . .
C56 C 0.4693(5) 0.5286(6) 0.3150(7) 0.047(3) Uani 1 1 d . . .
H56 H 0.4512 0.5577 0.3512 0.057 Uiso 1 1 calc R . .
N16 N 0.2606(4) 0.6434(4) 0.3024(5) 0.0313(17) Uani 1 1 d . . .
C61 C 0.1949(5) 0.6783(6) 0.2983(7) 0.042(3) Uani 1 1 d . . .
H61A H 0.1934 0.6856 0.3554 0.050 Uiso 1 1 calc R . .
H61B H 0.1602 0.6382 0.2700 0.050 Uiso 1 1 calc R . .
C62 C 0.1793(6) 0.7603(6) 0.2529(9) 0.063(4) Uani 1 1 d . . .
H62A H 0.1357 0.7793 0.2526 0.095 Uiso 1 1 calc R . .
H62B H 0.1795 0.7535 0.1957 0.095 Uiso 1 1 calc R . .
H62C H 0.2126 0.8010 0.2813 0.095 Uiso 1 1 calc R . .
C63 C 0.3168(5) 0.6669(6) 0.3759(6) 0.036(2) Uani 1 1 d . . .
H63A H 0.3083 0.7219 0.3954 0.043 Uiso 1 1 calc R . .
H63B H 0.3573 0.6707 0.3597 0.043 Uiso 1 1 calc R . .
C64 C 0.3280(5) 0.6035(7) 0.4483(7) 0.049(3) Uani 1 1 d . . .
H64A H 0.3654 0.6212 0.4956 0.074 Uiso 1 1 calc R . .
H64B H 0.3375 0.5493 0.4295 0.074 Uiso 1 1 calc R . .
H64C H 0.2883 0.6002 0.4651 0.074 Uiso 1 1 calc R . .
Re11 Re 0.285741(19) 0.59539(2) -0.05931(2) 0.02968(11) Uani 1 1 d . . .
O20 O 0.2951(5) 0.6623(4) -0.1333(5) 0.058(2) Uani 1 1 d . . .
S101 S 0.37253(12) 0.50288(16) -0.05524(18) 0.0408(6) Uani 1 1 d . . .
C102 C 0.3407(5) 0.4246(5) -0.1304(7) 0.036(2) Uani 1 1 d . . .
N103 N 0.2782(4) 0.4157(4) -0.1856(5) 0.0331(17) Uani 1 1 d . . .
C104 C 0.2252(4) 0.4622(6) -0.1946(5) 0.0314(18) Uani 1 1 d . . .
O105 O 0.2153(3) 0.5264(4) -0.1555(4) 0.0423(16) Uiso 1 1 d . . .
C131 C 0.1647(4) 0.4396(5) -0.2697(6) 0.031(2) Uani 1 1 d . . .
C132 C 0.1064(5) 0.4874(6) -0.2916(7) 0.039(2) Uani 1 1 d . . .
H132 H 0.1029 0.5316 -0.2568 0.047 Uiso 1 1 calc R . .
C133 C 0.0535(5) 0.4710(7) -0.3640(7) 0.045(2) Uani 1 1 d . . .
H133 H 0.0149 0.5038 -0.3768 0.054 Uiso 1 1 calc R . .
C134 C 0.0573(5) 0.4073(8) -0.4167(7) 0.055(3) Uani 1 1 d . . .
H134 H 0.0223 0.3976 -0.4666 0.066 Uiso 1 1 calc R . .
C135 C 0.1144(6) 0.3571(7) -0.3946(7) 0.049(3) Uani 1 1 d . . .
H135 H 0.1173 0.3125 -0.4293 0.059 Uiso 1 1 calc R . .
C136 C 0.1672(5) 0.3726(6) -0.3213(7) 0.043(3) Uani 1 1 d . . .
H136 H 0.2047 0.3377 -0.3066 0.052 Uiso 1 1 calc R . .
N106 N 0.3840(4) 0.3662(5) -0.1358(5) 0.0354(18) Uani 1 1 d . . .
C141 C 0.3614(5) 0.2930(6) -0.1931(7) 0.042(2) Uani 1 1 d . . .
H14A H 0.3160 0.2781 -0.1955 0.051 Uiso 1 1 calc R . .
H14B H 0.3903 0.2454 -0.1699 0.051 Uiso 1 1 calc R . .
C142 C 0.3627(7) 0.3097(8) -0.2816(8) 0.060(3) Uani 1 1 d . . .
H14C H 0.3478 0.2606 -0.3159 0.090 Uiso 1 1 calc R . .
H14D H 0.4078 0.3233 -0.2799 0.090 Uiso 1 1 calc R . .
H14E H 0.3334 0.3559 -0.3055 0.090 Uiso 1 1 calc R . .
C143 C 0.4562(5) 0.3695(6) -0.0900(7) 0.038(2) Uani 1 1 d . . .
H14F H 0.4694 0.4275 -0.0766 0.046 Uiso 1 1 calc R . .
H14G H 0.4807 0.3485 -0.1265 0.046 Uiso 1 1 calc R . .
C144 C 0.4759(6) 0.3187(8) -0.0087(8) 0.055(3) Uani 1 1 d . . .
H14H H 0.5235 0.3232 0.0189 0.083 Uiso 1 1 calc R . .
H14I H 0.4641 0.2609 -0.0217 0.083 Uiso 1 1 calc R . .
H14J H 0.4524 0.3398 0.0280 0.083 Uiso 1 1 calc R . .
S111 S 0.35725(12) 0.66326(14) 0.05941(17) 0.0367(6) Uani 1 1 d . . .
C112 C 0.3138(6) 0.7498(6) 0.0795(7) 0.044(3) Uani 1 1 d . . .
N113 N 0.2481(4) 0.7664(5) 0.0535(6) 0.041(2) Uani 1 1 d . . .
C114 C 0.1993(5) 0.7251(5) -0.0026(6) 0.035(2) Uani 1 1 d . . .
O115 O 0.2021(3) 0.6671(4) -0.0541(5) 0.0463(19) Uani 1 1 d . . .
C151 C 0.1299(6) 0.7510(7) -0.0079(7) 0.044(3) Uani 1 1 d . . .
C152 C 0.1191(7) 0.8275(8) 0.0273(8) 0.060(3) Uani 1 1 d . . .
H152 H 0.1547 0.8639 0.0515 0.073 Uiso 1 1 calc R . .
C153 C 0.0545(9) 0.8476(11) 0.0250(10) 0.092(6) Uani 1 1 d . . .
H153 H 0.0471 0.8977 0.0494 0.111 Uiso 1 1 calc R . .
C154 C 0.0029(8) 0.7978(15) -0.0107(10) 0.097(7) Uani 1 1 d . . .
H154 H -0.0402 0.8141 -0.0131 0.117 Uiso 1 1 calc R . .
C155 C 0.0128(7) 0.7211(12) -0.0450(9) 0.080(5) Uani 1 1 d . . .
H155 H -0.0232 0.6846 -0.0668 0.097 Uiso 1 1 calc R . .
C156 C 0.0772(5) 0.6990(8) -0.0465(8) 0.051(3) Uani 1 1 d . . .
H156 H 0.0839 0.6500 -0.0731 0.062 Uiso 1 1 calc R . .
N116 N 0.3504(5) 0.8067(7) 0.1336(9) 0.085(5) Uani 1 1 d . . .
C163 C 0.3205(7) 0.8846(10) 0.1554(12) 0.098(7) Uani 1 1 d . . .
H16A H 0.2750 0.8728 0.1552 0.118 Uiso 1 1 calc R . .
H16B H 0.3465 0.9021 0.2122 0.118 Uiso 1 1 calc R . .
C164 C 0.3188(10) 0.9533(11) 0.0963(16) 0.150(11) Uani 1 1 d . . .
H16C H 0.2990 1.0020 0.1126 0.225 Uiso 1 1 calc R . .
H16D H 0.2924 0.9366 0.0401 0.225 Uiso 1 1 calc R . .
H16E H 0.3638 0.9661 0.0973 0.225 Uiso 1 1 calc R . .
C161 C 0.4381(16) 0.8137(11) 0.1649(14) 0.180(15) Uani 1 1 d . . .
H16F H 0.4587 0.7861 0.1274 0.216 Uiso 1 1 calc R . .
H16G H 0.4559 0.8699 0.1798 0.216 Uiso 1 1 calc R . .
C162 C 0.4351(9) 0.7682(9) 0.2287(14) 0.105(7) Uani 1 1 d . . .
H16H H 0.4799 0.7574 0.2657 0.157 Uiso 1 1 calc R . .
H16I H 0.4132 0.7159 0.2082 0.157 Uiso 1 1 calc R . .
H16J H 0.4102 0.7977 0.2592 0.157 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
O10 Re1 O30 169.9(3) . . ?
O10 Re1 O5 88.5(3) . . ?
O30 Re1 O5 82.8(3) . . ?
O10 Re1 O15 91.3(3) . . ?
O30 Re1 O15 82.7(3) . . ?
O5 Re1 O15 84.2(2) . . ?
O10 Re1 S11 96.9(2) . . ?
O30 Re1 S11 91.36(18) . . ?
O5 Re1 S11 173.3(2) . . ?
O15 Re1 S11 91.77(18) . . ?
O10 Re1 S1 94.8(3) . . ?
O30 Re1 S1 90.74(19) . . ?
O5 Re1 S1 91.88(19) . . ?
O15 Re1 S1 172.7(2) . . ?
S11 Re1 S1 91.53(8) . . ?
Re1 O30 Re11 174.4(3) . . ?
C2 S1 Re1 107.5(3) . . ?
N6 C2 N3 114.5(8) . . ?
N6 C2 S1 115.9(7) . . ?
N3 C2 S1 129.6(7) . . ?
C4 N3 C2 127.5(8) . . ?
O5 C4 N3 131.7(8) . . ?
O5 C4 C31 113.9(8) . . ?
N3 C4 C31 114.2(8) . . ?
C4 O5 Re1 130.2(6) . . ?
C36 C31 C32 118.9(8) . . ?
C36 C31 C4 122.3(9) . . ?
C32 C31 C4 118.6(8) . . ?
C33 C32 C31 120.8(9) . . ?
C32 C33 C34 118.6(10) . . ?
C35 C34 C33 121.3(9) . . ?
C34 C35 C36 119.5(10) . . ?
C35 C36 C31 120.8(11) . . ?
C2 N6 C43 122.6(8) . . ?
C2 N6 C41 120.3(8) . . ?
C43 N6 C41 115.7(8) . . ?
N6 C43 C44 113.6(10) . . ?
C42 C41 N6 101.7(16) . . ?
C12 S11 Re1 107.0(3) . . ?
N16 C12 N13 115.6(8) . . ?
N16 C12 S11 116.3(6) . . ?
N13 C12 S11 128.1(7) . . ?
C14 N13 C12 128.1(8) . . ?
O15 C14 N13 130.1(8) . . ?
O15 C14 C51 114.4(8) . . ?
N13 C14 C51 115.3(7) . . ?
C14 O15 Re1 129.4(5) . . ?
C52 C51 C56 119.0(9) . . ?
C52 C51 C14 119.9(9) . . ?
C56 C51 C14 121.1(9) . . ?
C51 C52 C53 119.5(11) . . ?
C54 C53 C52 121.1(12) . . ?
C53 C54 C55 120.4(10) . . ?
C54 C55 C56 119.6(11) . . ?
C55 C56 C51 120.3(11) . . ?
C12 N16 C63 121.1(8) . . ?
C12 N16 C61 122.7(7) . . ?
C63 N16 C61 116.2(7) . . ?
N16 C61 C62 114.1(9) . . ?
N16 C63 C64 111.9(8) . . ?
O20 Re11 O30 167.3(4) . . ?
O20 Re11 O105 89.4(3) . . ?
O30 Re11 O105 82.1(3) . . ?
O20 Re11 O115 88.8(4) . . ?
O30 Re11 O115 81.2(3) . . ?
O105 Re11 O115 85.6(3) . . ?
O20 Re11 S101 98.6(3) . . ?
O30 Re11 S101 91.16(19) . . ?
O105 Re11 S101 92.6(2) . . ?
O115 Re11 S101 172.3(2) . . ?
O20 Re11 S111 97.7(3) . . ?
O30 Re11 S111 90.5(2) . . ?
O105 Re11 S111 172.4(2) . . ?
O115 Re11 S111 91.9(2) . . ?
S101 Re11 S111 89.03(9) . . ?
C102 S101 Re11 108.4(3) . . ?
N106 C102 N103 114.8(9) . . ?
N106 C102 S101 115.9(7) . . ?
N103 C102 S101 129.3(7) . . ?
C104 N103 C102 128.8(8) . . ?
O105 C104 N103 132.3(8) . . ?
O105 C104 C131 112.7(8) . . ?
N103 C104 C131 114.8(8) . . ?
C104 O105 Re11 128.5(6) . . ?
C136 C131 C132 117.7(9) . . ?
C136 C131 C104 120.6(8) . . ?
C132 C131 C104 121.6(8) . . ?
C133 C132 C131 121.5(10) . . ?
C134 C133 C132 120.8(10) . . ?
C133 C134 C135 118.6(10) . . ?
C136 C135 C134 120.8(10) . . ?
C131 C136 C135 120.6(10) . . ?
C102 N106 C143 123.9(8) . . ?
C102 N106 C141 120.6(8) . . ?
C143 N106 C141 115.4(7) . . ?
N106 C141 C142 112.9(9) . . ?
N106 C143 C144 112.9(8) . . ?
C112 S111 Re11 107.1(4) . . ?
N113 C112 N116 113.4(9) . . ?
N113 C112 S111 130.1(8) . . ?
N116 C112 S111 116.3(9) . . ?
C114 N113 C112 128.3(9) . . ?
O115 C114 N113 130.2(9) . . ?
O115 C114 C151 114.5(9) . . ?
N113 C114 C151 115.3(9) . . ?
C114 O115 Re11 129.4(6) . . ?
C156 C151 C152 120.7(11) . . ?
C156 C151 C114 119.2(10) . . ?
C152 C151 C114 120.0(11) . . ?
C153 C152 C151 118.5(14) . . ?
C154 C153 C152 121.9(16) . . ?
C153 C154 C155 120.4(14) . . ?
C154 C155 C156 119.8(15) . . ?
C151 C156 C155 118.5(13) . . ?
C112 N116 C163 122.3(10) . . ?
C112 N116 C161 124.8(10) . . ?
C163 N116 C161 111.0(9) . . ?
C164 C163 N116 112.4(15) . . ?
C162 C161 N116 83.7(19) . . ?
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 O10 1.703(7) . ?
Re1 O30 1.897(6) . ?
Re1 O5 2.089(6) . ?
Re1 O15 2.101(6) . ?
Re1 S11 2.334(2) . ?
Re1 S1 2.340(3) . ?
O30 Re11 1.914(6) . ?
S1 C2 1.742(9) . ?
C2 N6 1.333(12) . ?
C2 N3 1.356(11) . ?
N3 C4 1.314(11) . ?
C4 O5 1.263(10) . ?
C4 C31 1.505(11) . ?
C31 C36 1.389(13) . ?
C31 C32 1.394(13) . ?
C32 C33 1.388(12) . ?
C33 C34 1.394(15) . ?
C34 C35 1.371(16) . ?
C35 C36 1.383(14) . ?
N6 C43 1.476(12) . ?
N6 C41 1.597(18) . ?
C43 C44 1.521(15) . ?
C41 C42 1.41(2) . ?
S11 C12 1.768(9) . ?
C12 N16 1.326(11) . ?
C12 N13 1.331(10) . ?
N13 C14 1.324(11) . ?
C14 O15 1.268(10) . ?
C14 C51 1.491(12) . ?
C51 C52 1.374(14) . ?
C51 C56 1.396(13) . ?
C52 C53 1.409(14) . ?
C53 C54 1.340(17) . ?
C54 C55 1.379(17) . ?
C55 C56 1.394(14) . ?
N16 C63 1.453(11) . ?
N16 C61 1.465(11) . ?
C61 C62 1.493(15) . ?
C63 C64 1.534(14) . ?
Re11 O20 1.687(8) . ?
Re11 O105 2.111(7) . ?
Re11 O115 2.118(7) . ?
Re11 S101 2.325(3) . ?
Re11 S111 2.334(3) . ?
S101 C102 1.744(10) . ?
C102 N106 1.323(11) . ?
C102 N103 1.347(12) . ?
N103 C104 1.304(11) . ?
C104 O105 1.266(11) . ?
C104 C131 1.515(12) . ?
C131 C136 1.382(13) . ?
C131 C132 1.385(13) . ?
C132 C133 1.379(14) . ?
C133 C134 1.361(15) . ?
C134 C135 1.390(16) . ?
C135 C136 1.385(14) . ?
N106 C143 1.463(12) . ?
N106 C141 1.487(11) . ?
C141 C142 1.507(16) . ?
C143 C144 1.519(15) . ?
S111 C112 1.742(10) . ?
C112 N113 1.331(13) . ?
C112 N116 1.336(13) . ?
N113 C114 1.322(12) . ?
C114 O115 1.274(11) . ?
C114 C151 1.487(14) . ?
C151 C156 1.366(16) . ?
C151 C152 1.402(15) . ?
C152 C153 1.380(19) . ?
C153 C154 1.32(3) . ?
C154 C155 1.39(2) . ?
C155 C156 1.403(17) . ?
N116 C163 1.487(16) . ?
N116 C161 1.75(3) . ?
C163 C164 1.47(3) . ?
C161 C162 1.31(2) . ?
