#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:14:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179318 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/15/4321594.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_4321594
loop_
_publ_author_name
'Daniel Neuman'
'Patrina Paraskevopoulou'
'Nikos Psaroudakis'
'Konstantinos Mertis'
'Richard J. Staples'
'Pericles Stavropoulos'
_publ_section_title
;
 Structural and Functional Characteristics of Rhenium Clusters Derived
 from Redox Chemistry of the Triangular [ReIII3(μ-Cl)3] Core Unit
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5530
_journal_page_last               5537
_journal_paper_doi               10.1021/ic000449t
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety
;
[(C~6~H~5~)~4~P]~2~[Re~3~(\m-Cl)~3~C~l7~(H~2~O)~2~].H~2~O  
;
_chemical_formula_sum            'C48 H46 Cl10 O3 P2 Re3'
_chemical_formula_weight         1645.89
_chemical_name_systematic
; 
 ? 
;
_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                99.774(1)
_cell_angle_beta                 94.195(1)
_cell_angle_gamma                112.321(1)
_cell_formula_units_Z            2
_cell_length_a                   10.3204(2)
_cell_length_b                   13.4754(2)
_cell_length_c                   21.1067(5)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.68
_cell_measurement_theta_min      0.00
_cell_volume                     2645.31(9)
_computing_cell_refinement       'SMART (SIEMENS, V4.033, 1994)'
_computing_data_collection       'ASTRO (SIEMENS, V4.033, 1994)'
_computing_data_reduction        'SAINT (SIEMENS, V4.035, 1994)'
_computing_molecular_graphics    'SHELXTL (SIEMENS, 1994, ver 5.04)'
_computing_publication_material  'CIFTAB (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.777
_diffrn_measured_fraction_theta_max 0.777
_diffrn_measurement_method       'ω, 0.3 deg'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12546
_diffrn_reflns_theta_full        27.70
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.453
_exptl_absorpt_correction_T_max  0.8859
_exptl_absorpt_correction_T_min  0.6138
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1566
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.763
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         9643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0085P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0589
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                7060
_reflns_number_total             9643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000449t_2.cif
_cod_data_source_block           Compound_3
_cod_database_code               4321594
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.32312(2) 0.00555(2) 0.194797(12) 0.02367(7) Uani 1 1 d . . .
Re2 Re 0.15885(2) 0.02193(2) 0.272374(12) 0.02485(7) Uani 1 1 d . . .
Re3 Re 0.19643(3) -0.15080(2) 0.245054(12) 0.02654(7) Uani 1 1 d . . .
Cl1 Cl 0.51809(16) 0.09518(14) 0.13538(8) 0.0409(4) Uani 1 1 d . . .
Cl2 Cl 0.17082(18) -0.04046(15) 0.09729(8) 0.0427(4) Uani 1 1 d . . .
Cl3 Cl 0.28139(16) 0.17050(13) 0.22118(8) 0.0355(4) Uani 1 1 d . . .
Cl4 Cl 0.01726(16) 0.11930(14) 0.32521(8) 0.0399(4) Uani 1 1 d . . .
Cl5 Cl 0.32416(17) 0.11110(14) 0.36703(8) 0.0411(4) Uani 1 1 d . . .
Cl6 Cl 0.03874(18) -0.13069(15) 0.32034(8) 0.0411(4) Uani 1 1 d . . .
Cl7 Cl -0.0077(2) -0.24036(14) 0.16653(9) 0.0512(5) Uani 1 1 d . . .
Cl8 Cl 0.1448(2) -0.34609(15) 0.25385(10) 0.0535(5) Uani 1 1 d . . .
Cl9 Cl 0.37999(18) -0.11565(16) 0.33049(8) 0.0448(5) Uani 1 1 d . . .
Cl10 Cl 0.35396(17) -0.16359(13) 0.16881(8) 0.0372(4) Uani 1 1 d . . .
O1 O 0.5047(4) 0.0767(3) 0.2673(2) 0.0372(11) Uani 1 1 d . . .
H1A H 0.4761 0.0588 0.3020 0.045 Uiso 1 1 d R . .
H1B H 0.5889 0.1155 0.2626 0.045 Uiso 1 1 d R . .
O2 O -0.0280(3) -0.0320(3) 0.19682(16) 0.0169(8) Uani 1 1 d . . .
H2A H -0.0880 -0.0983 0.1880 0.020 Uiso 1 1 d R . .
H2B H 0.0206 0.0143 0.1760 0.020 Uiso 1 1 d R . .
P1 P 0.26795(16) 0.39313(13) 0.06484(8) 0.0260(4) Uani 1 1 d . . .
P2 P 0.15435(16) 0.36699(13) 0.52526(8) 0.0258(4) Uani 1 1 d . . .
C10 C 0.2192(6) 0.4769(5) 0.0171(3) 0.0282(14) Uani 1 1 d . . .
C11 C 0.3013(6) 0.5883(5) 0.0255(3) 0.0330(15) Uani 1 1 d . . .
H11A H 0.3796 0.6231 0.0588 0.040 Uiso 1 1 calc R . .
C12 C 0.2671(7) 0.6488(6) -0.0159(4) 0.0443(18) Uani 1 1 d . . .
H12A H 0.3200 0.7248 -0.0095 0.053 Uiso 1 1 calc R . .
C13 C 0.1550(7) 0.5958(6) -0.0663(3) 0.0406(18) Uani 1 1 d . . .
H13A H 0.1347 0.6356 -0.0952 0.049 Uiso 1 1 calc R . .
C14 C 0.0730(7) 0.4857(6) -0.0745(3) 0.0399(18) Uani 1 1 d . . .
H14A H -0.0037 0.4504 -0.1085 0.048 Uiso 1 1 calc R . .
C15 C 0.1048(7) 0.4265(5) -0.0315(3) 0.0330(15) Uani 1 1 d . . .
H15A H 0.0473 0.3516 -0.0360 0.040 Uiso 1 1 calc R . .
C20 C 0.1227(6) 0.3124(5) 0.1014(3) 0.0277(14) Uani 1 1 d . . .
C21 C 0.0180(7) 0.2165(5) 0.0624(3) 0.0417(17) Uani 1 1 d . . .
H21A H 0.0246 0.1955 0.0183 0.050 Uiso 1 1 calc R . .
C22 C -0.0945(8) 0.1533(6) 0.0887(4) 0.050(2) Uani 1 1 d . . .
H22A H -0.1673 0.0911 0.0620 0.060 Uiso 1 1 calc R . .
C23 C -0.1016(7) 0.1794(6) 0.1526(4) 0.0452(19) Uani 1 1 d . . .
H23A H -0.1768 0.1332 0.1703 0.054 Uiso 1 1 calc R . .
C24 C -0.0010(7) 0.2717(6) 0.1916(4) 0.0404(17) Uani 1 1 d . . .
H24A H -0.0081 0.2900 0.2359 0.048 Uiso 1 1 calc R . .
C25 C 0.1118(6) 0.3387(5) 0.1661(3) 0.0327(15) Uani 1 1 d . . .
H25A H 0.1813 0.4024 0.1931 0.039 Uiso 1 1 calc R . .
C30 C 0.4118(6) 0.4814(5) 0.1281(3) 0.0273(14) Uani 1 1 d . . .
C31 C 0.3970(7) 0.5662(5) 0.1705(3) 0.0342(16) Uani 1 1 d . . .
H31A H 0.3115 0.5758 0.1665 0.041 Uiso 1 1 calc R . .
C32 C 0.5079(8) 0.6365(6) 0.2188(3) 0.0428(18) Uani 1 1 d . . .
H32A H 0.4989 0.6945 0.2472 0.051 Uiso 1 1 calc R . .
C33 C 0.6326(8) 0.6194(6) 0.2244(3) 0.050(2) Uani 1 1 d . . .
H33A H 0.7077 0.6657 0.2575 0.060 Uiso 1 1 calc R . .
C34 C 0.6479(7) 0.5376(6) 0.1830(3) 0.0422(18) Uani 1 1 d . . .
H34A H 0.7339 0.5287 0.1876 0.051 Uiso 1 1 calc R . .
C35 C 0.5407(7) 0.4672(5) 0.1345(3) 0.0349(16) Uani 1 1 d . . .
H35A H 0.5526 0.4107 0.1060 0.042 Uiso 1 1 calc R . .
C40 C 0.3137(6) 0.2975(5) 0.0111(3) 0.0274(14) Uani 1 1 d . . .
C41 C 0.3134(6) 0.2981(5) -0.0549(3) 0.0293(15) Uani 1 1 d . . .
H41A H 0.2951 0.3524 -0.0720 0.035 Uiso 1 1 calc R . .
C42 C 0.3405(6) 0.2171(5) -0.0953(3) 0.0316(15) Uani 1 1 d . . .
H42A H 0.3405 0.2170 -0.1398 0.038 Uiso 1 1 calc R . .
C43 C 0.3671(7) 0.1375(5) -0.0706(3) 0.0370(16) Uani 1 1 d . . .
H43A H 0.3855 0.0838 -0.0985 0.044 Uiso 1 1 calc R . .
C44 C 0.3673(7) 0.1353(5) -0.0059(3) 0.0387(17) Uani 1 1 d . . .
H44A H 0.3870 0.0811 0.0105 0.046 Uiso 1 1 calc R . .
C45 C 0.3382(7) 0.2135(5) 0.0354(3) 0.0358(16) Uani 1 1 d . . .
H45A H 0.3347 0.2107 0.0794 0.043 Uiso 1 1 calc R . .
C50 C 0.2202(6) 0.2671(5) 0.5417(3) 0.0268(14) Uani 1 1 d . . .
C51 C 0.3336(7) 0.2950(5) 0.5899(3) 0.0439(19) Uani 1 1 d . . .
H51A H 0.3766 0.3668 0.6154 0.053 Uiso 1 1 calc R . .
C52 C 0.3831(8) 0.2164(6) 0.6005(4) 0.058(2) Uani 1 1 d . . .
H52A H 0.4626 0.2361 0.6321 0.070 Uiso 1 1 calc R . .
C53 C 0.3178(8) 0.1095(6) 0.5654(3) 0.0471(19) Uani 1 1 d . . .
H53A H 0.3508 0.0563 0.5741 0.057 Uiso 1 1 calc R . .
C54 C 0.2046(7) 0.0813(6) 0.5177(4) 0.0471(19) Uani 1 1 d . . .
H54A H 0.1608 0.0088 0.4933 0.057 Uiso 1 1 calc R . .
C55 C 0.1543(7) 0.1596(5) 0.5052(3) 0.0346(16) Uani 1 1 d . . .
H55A H 0.0767 0.1402 0.4725 0.041 Uiso 1 1 calc R . .
C60 C 0.2284(6) 0.4274(5) 0.4599(3) 0.0271(14) Uani 1 1 d . . .
C61 C 0.2294(6) 0.5280(5) 0.4534(3) 0.0344(16) Uani 1 1 d . . .
H61A H 0.2051 0.5702 0.4869 0.041 Uiso 1 1 calc R . .
C62 C 0.2662(7) 0.5673(6) 0.3974(3) 0.0400(17) Uani 1 1 d . . .
H62A H 0.2668 0.6358 0.3931 0.048 Uiso 1 1 calc R . .
C63 C 0.3013(7) 0.5054(6) 0.3487(3) 0.0381(17) Uani 1 1 d . . .
H63A H 0.3260 0.5315 0.3108 0.046 Uiso 1 1 calc R . .
C64 C 0.3006(7) 0.4052(6) 0.3548(3) 0.0406(17) Uani 1 1 d . . .
H64A H 0.3232 0.3626 0.3209 0.049 Uiso 1 1 calc R . .
C65 C 0.2665(6) 0.3668(5) 0.4110(3) 0.0355(16) Uani 1 1 d . . .
H65A H 0.2695 0.2996 0.4157 0.043 Uiso 1 1 calc R . .
C70 C 0.1983(7) 0.4734(5) 0.5981(3) 0.0286(15) Uani 1 1 d . . .
C71 C 0.1068(7) 0.4710(5) 0.6426(3) 0.0348(16) Uani 1 1 d . . .
H71A H 0.0146 0.4159 0.6344 0.042 Uiso 1 1 calc R . .
C72 C 0.1520(8) 0.5507(6) 0.6994(3) 0.0436(18) Uani 1 1 d . . .
H72A H 0.0899 0.5493 0.7300 0.052 Uiso 1 1 calc R . .
C73 C 0.2861(8) 0.6317(6) 0.7118(3) 0.0450(19) Uani 1 1 d . . .
H73A H 0.3152 0.6856 0.7506 0.054 Uiso 1 1 calc R . .
C74 C 0.3784(7) 0.6342(5) 0.6674(3) 0.0375(17) Uani 1 1 d . . .
H74A H 0.4705 0.6895 0.6758 0.045 Uiso 1 1 calc R . .
C75 C 0.3355(7) 0.5565(5) 0.6116(3) 0.0362(16) Uani 1 1 d . . .
H75A H 0.3986 0.5583 0.5815 0.043 Uiso 1 1 calc R . .
C80 C -0.0344(6) 0.2924(5) 0.4994(3) 0.0239(14) Uani 1 1 d . . .
C81 C -0.1169(6) 0.2342(5) 0.5393(3) 0.0291(15) Uani 1 1 d . . .
H81A H -0.0767 0.2358 0.5811 0.035 Uiso 1 1 calc R . .
C82 C -0.2617(7) 0.1723(5) 0.5176(3) 0.0352(16) Uani 1 1 d . . .
H82A H -0.3197 0.1329 0.5448 0.042 Uiso 1 1 calc R . .
C83 C -0.3182(7) 0.1697(5) 0.4559(3) 0.0389(17) Uani 1 1 d . . .
H83A H -0.4155 0.1288 0.4415 0.047 Uiso 1 1 calc R . .
C84 C -0.2358(7) 0.2253(5) 0.4155(3) 0.0351(16) Uani 1 1 d . . .
H84A H -0.2759 0.2207 0.3731 0.042 Uiso 1 1 calc R . .
C85 C -0.0932(6) 0.2885(5) 0.4366(3) 0.0287(15) Uani 1 1 d . . .
H85A H -0.0364 0.3283 0.4092 0.034 Uiso 1 1 calc R . .
O1S O 0.6952(5) -0.0085(4) 0.2603(3) 0.0666(16) Uani 1 1 d . . .
H1S H 0.7661 0.0504 0.2778 0.080 Uiso 1 1 d R . .
H2S H 0.6824 -0.0753 0.2579 0.080 Uiso 1 1 d 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'
O O 0.0106 0.0060 '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
O1 Re1 Cl2 162.73(12) . . ?
O1 Re1 Cl10 92.27(12) . . ?
Cl2 Re1 Cl10 91.16(6) . . ?
O1 Re1 Cl3 89.39(12) . . ?
Cl2 Re1 Cl3 87.83(6) . . ?
Cl10 Re1 Cl3 177.46(6) . . ?
O1 Re1 Cl1 76.14(12) . . ?
Cl2 Re1 Cl1 86.89(6) . . ?
Cl10 Re1 Cl1 90.88(6) . . ?
Cl3 Re1 Cl1 91.39(6) . . ?
O1 Re1 Re3 95.43(11) . . ?
Cl2 Re1 Re3 100.83(4) . . ?
Cl10 Re1 Re3 58.96(4) . . ?
Cl3 Re1 Re3 118.96(4) . . ?
Cl1 Re1 Re3 148.70(4) . . ?
O1 Re1 Re2 93.92(11) . . ?
Cl2 Re1 Re2 99.20(4) . . ?
Cl10 Re1 Re2 118.99(4) . . ?
Cl3 Re1 Re2 58.93(4) . . ?
Cl1 Re1 Re2 149.13(4) . . ?
Re3 Re1 Re2 60.035(10) . . ?
O2 Re2 Cl5 163.08(9) . . ?
O2 Re2 Cl6 90.12(10) . . ?
Cl5 Re2 Cl6 91.21(6) . . ?
O2 Re2 Cl3 89.48(10) . . ?
Cl5 Re2 Cl3 89.79(6) . . ?
Cl6 Re2 Cl3 177.84(6) . . ?
O2 Re2 Re3 94.92(9) . . ?
Cl5 Re2 Re3 100.25(4) . . ?
Cl6 Re2 Re3 59.20(4) . . ?
Cl3 Re2 Re3 118.73(4) . . ?
O2 Re2 Re1 95.07(8) . . ?
Cl5 Re2 Re1 99.00(4) . . ?
Cl6 Re2 Re1 119.06(4) . . ?
Cl3 Re2 Re1 58.87(4) . . ?
Re3 Re2 Re1 59.867(10) . . ?
O2 Re2 Cl4 78.33(9) . . ?
Cl5 Re2 Cl4 84.82(5) . . ?
Cl6 Re2 Cl4 89.13(6) . . ?
Cl3 Re2 Cl4 92.87(6) . . ?
Re3 Re2 Cl4 147.81(4) . . ?
Re1 Re2 Cl4 151.27(4) . . ?
Cl7 Re3 Cl9 162.29(6) . . ?
Cl7 Re3 Cl10 93.77(6) . . ?
Cl9 Re3 Cl10 88.81(6) . . ?
Cl7 Re3 Cl6 86.08(7) . . ?
Cl9 Re3 Cl6 92.08(6) . . ?
Cl10 Re3 Cl6 177.52(6) . . ?
Cl7 Re3 Re1 98.72(5) . . ?
Cl9 Re3 Re1 97.59(5) . . ?
Cl10 Re3 Re1 58.84(4) . . ?
Cl6 Re3 Re1 118.73(4) . . ?
Cl7 Re3 Re2 94.41(5) . . ?
Cl9 Re3 Re2 99.66(4) . . ?
Cl10 Re3 Re2 118.93(4) . . ?
Cl6 Re3 Re2 58.63(4) . . ?
Re1 Re3 Re2 60.098(10) . . ?
Cl7 Re3 Cl8 81.23(6) . . ?
Cl9 Re3 Cl8 81.29(6) . . ?
Cl10 Re3 Cl8 89.25(6) . . ?
Cl6 Re3 Cl8 93.17(6) . . ?
Re1 Re3 Cl8 148.08(4) . . ?
Re2 Re3 Cl8 151.77(4) . . ?
Re1 Cl3 Re2 62.20(4) . . ?
Re2 Cl6 Re3 62.17(4) . . ?
Re1 Cl10 Re3 62.20(4) . . ?
C40 P1 C30 112.5(3) . . ?
C40 P1 C20 106.4(3) . . ?
C30 P1 C20 108.9(3) . . ?
C40 P1 C10 108.1(3) . . ?
C30 P1 C10 108.8(3) . . ?
C20 P1 C10 112.2(3) . . ?
C50 P2 C60 111.7(3) . . ?
C50 P2 C80 105.8(3) . . ?
C60 P2 C80 107.7(3) . . ?
C50 P2 C70 108.8(3) . . ?
C60 P2 C70 109.5(3) . . ?
C80 P2 C70 113.3(3) . . ?
C15 C10 C11 120.0(6) . . ?
C15 C10 P1 118.6(5) . . ?
C11 C10 P1 121.2(5) . . ?
C10 C11 C12 119.7(6) . . ?
C13 C12 C11 119.5(6) . . ?
C14 C13 C12 120.8(6) . . ?
C13 C14 C15 119.3(6) . . ?
C10 C15 C14 120.6(6) . . ?
C25 C20 C21 118.5(6) . . ?
C25 C20 P1 123.2(5) . . ?
C21 C20 P1 118.3(5) . . ?
C22 C21 C20 119.8(7) . . ?
C23 C22 C21 120.7(7) . . ?
C22 C23 C24 120.8(7) . . ?
C23 C24 C25 119.9(7) . . ?
C20 C25 C24 120.4(6) . . ?
C31 C30 C35 119.6(6) . . ?
C31 C30 P1 119.5(4) . . ?
C35 C30 P1 120.9(5) . . ?
C32 C31 C30 120.3(6) . . ?
C31 C32 C33 118.7(7) . . ?
C34 C33 C32 121.2(7) . . ?
C33 C34 C35 121.4(7) . . ?
C34 C35 C30 118.7(6) . . ?
C41 C40 C45 119.5(6) . . ?
C41 C40 P1 121.6(5) . . ?
C45 C40 P1 118.7(5) . . ?
C40 C41 C42 119.0(6) . . ?
C43 C42 C41 120.7(6) . . ?
C44 C43 C42 121.0(6) . . ?
C43 C44 C45 119.7(6) . . ?
C44 C45 C40 119.9(6) . . ?
C51 C50 C55 120.1(5) . . ?
C51 C50 P2 120.9(5) . . ?
C55 C50 P2 119.0(4) . . ?
C52 C51 C50 119.3(6) . . ?
C51 C52 C53 121.1(6) . . ?
C54 C53 C52 119.7(6) . . ?
C53 C54 C55 120.3(6) . . ?
C54 C55 C50 119.3(6) . . ?
C65 C60 C61 119.4(6) . . ?
C65 C60 P2 119.7(5) . . ?
C61 C60 P2 120.3(5) . . ?
C60 C61 C62 120.4(6) . . ?
C63 C62 C61 119.6(6) . . ?
C62 C63 C64 120.3(6) . . ?
C63 C64 C65 120.2(6) . . ?
C60 C65 C64 120.0(6) . . ?
C71 C70 C75 119.2(6) . . ?
C71 C70 P2 122.6(5) . . ?
C75 C70 P2 118.0(5) . . ?
C70 C71 C72 119.2(6) . . ?
C73 C72 C71 121.0(7) . . ?
C72 C73 C74 120.0(6) . . ?
C75 C74 C73 119.6(6) . . ?
C74 C75 C70 121.0(6) . . ?
C81 C80 C85 120.4(6) . . ?
C81 C80 P2 120.0(4) . . ?
C85 C80 P2 119.4(5) . . ?
C80 C81 C82 119.6(6) . . ?
C83 C82 C81 119.3(6) . . ?
C84 C83 C82 121.3(6) . . ?
C83 C84 C85 120.1(6) . . ?
C84 C85 C80 119.2(6) . . ?
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 O1 2.118(4) . ?
Re1 Cl2 2.3331(16) . ?
Re1 Cl10 2.3977(15) . ?
Re1 Cl3 2.4038(15) . ?
Re1 Cl1 2.4734(16) . ?
Re1 Re3 2.4785(3) . ?
Re1 Re2 2.4843(3) . ?
Re2 O2 2.209(3) . ?
Re2 Cl5 2.3399(16) . ?
Re2 Cl6 2.3970(17) . ?
Re2 Cl3 2.4055(16) . ?
Re2 Re3 2.4827(3) . ?
Re2 Cl4 2.5097(15) . ?
Re3 Cl7 2.3494(18) . ?
Re3 Cl9 2.3650(16) . ?
Re3 Cl10 2.4008(16) . ?
Re3 Cl6 2.4113(16) . ?
Re3 Cl8 2.5216(17) . ?
P1 C40 1.794(6) . ?
P1 C30 1.798(6) . ?
P1 C20 1.800(6) . ?
P1 C10 1.813(6) . ?
P2 C50 1.792(6) . ?
P2 C60 1.793(6) . ?
P2 C80 1.810(6) . ?
P2 C70 1.811(6) . ?
C10 C15 1.373(8) . ?
C10 C11 1.387(8) . ?
C11 C12 1.404(8) . ?
C12 C13 1.383(9) . ?
C13 C14 1.373(9) . ?
C14 C15 1.403(8) . ?
C20 C25 1.376(8) . ?
C20 C21 1.402(8) . ?
C21 C22 1.374(9) . ?
C22 C23 1.348(9) . ?
C23 C24 1.360(9) . ?
C24 C25 1.386(8) . ?
C30 C31 1.391(8) . ?
C30 C35 1.413(8) . ?
C31 C32 1.387(8) . ?
C32 C33 1.391(10) . ?
C33 C34 1.353(10) . ?
C34 C35 1.371(9) . ?
C40 C41 1.394(8) . ?
C40 C45 1.414(8) . ?
C41 C42 1.395(8) . ?
C42 C43 1.375(8) . ?
C43 C44 1.371(8) . ?
C44 C45 1.387(8) . ?
C50 C51 1.383(8) . ?
C50 C55 1.396(8) . ?
C51 C52 1.380(8) . ?
C52 C53 1.381(9) . ?
C53 C54 1.372(9) . ?
C54 C55 1.395(8) . ?
C60 C65 1.379(8) . ?
C60 C61 1.382(8) . ?
C61 C62 1.396(8) . ?
C62 C63 1.370(9) . ?
C63 C64 1.375(9) . ?
C64 C65 1.388(8) . ?
C70 C71 1.375(8) . ?
C70 C75 1.403(8) . ?
C71 C72 1.382(9) . ?
C72 C73 1.370(9) . ?
C73 C74 1.379(9) . ?
C74 C75 1.353(8) . ?
C80 C81 1.368(8) . ?
C80 C85 1.400(7) . ?
C81 C82 1.401(8) . ?
C82 C83 1.375(8) . ?
C83 C84 1.361(8) . ?
C84 C85 1.384(8) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Re1 Re2 O2 173.24(14) . . . . ?
Cl2 Re1 Re2 O2 4.51(10) . . . . ?
Cl10 Re1 Re2 O2 -91.99(10) . . . . ?
Cl3 Re1 Re2 O2 86.32(10) . . . . ?
Cl1 Re1 Re2 O2 103.95(12) . . . . ?
Re3 Re1 Re2 O2 -92.75(9) . . . . ?
O1 Re1 Re2 Cl5 2.66(12) . . . . ?
Cl2 Re1 Re2 Cl5 -166.06(6) . . . . ?
Cl10 Re1 Re2 Cl5 97.44(7) . . . . ?
Cl3 Re1 Re2 Cl5 -84.25(6) . . . . ?
Cl1 Re1 Re2 Cl5 -66.63(9) . . . . ?
Re3 Re1 Re2 Cl5 96.68(4) . . . . ?
O1 Re1 Re2 Cl6 -93.80(12) . . . . ?
Cl2 Re1 Re2 Cl6 97.47(7) . . . . ?
Cl10 Re1 Re2 Cl6 0.97(7) . . . . ?
Cl3 Re1 Re2 Cl6 179.28(7) . . . . ?
Cl1 Re1 Re2 Cl6 -163.09(9) . . . . ?
Re3 Re1 Re2 Cl6 0.21(5) . . . . ?
O1 Re1 Re2 Cl3 86.92(12) . . . . ?
Cl2 Re1 Re2 Cl3 -81.81(6) . . . . ?
Cl10 Re1 Re2 Cl3 -178.31(7) . . . . ?
Cl1 Re1 Re2 Cl3 17.63(9) . . . . ?
Re3 Re1 Re2 Cl3 -179.07(5) . . . . ?
O1 Re1 Re2 Re3 -94.02(11) . . . . ?
Cl2 Re1 Re2 Re3 97.26(5) . . . . ?
Cl10 Re1 Re2 Re3 0.76(5) . . . . ?
Cl3 Re1 Re2 Re3 179.07(5) . . . . ?
Cl1 Re1 Re2 Re3 -163.30(8) . . . . ?
O1 Re1 Re2 Cl4 98.34(14) . . . . ?
Cl2 Re1 Re2 Cl4 -70.39(9) . . . . ?
Cl10 Re1 Re2 Cl4 -166.89(9) . . . . ?
Cl3 Re1 Re2 Cl4 11.42(9) . . . . ?
Cl1 Re1 Re2 Cl4 29.05(11) . . . . ?
Re3 Re1 Re2 Cl4 -167.65(8) . . . . ?
O1 Re1 Re3 Cl7 -178.52(12) . . . . ?
Cl2 Re1 Re3 Cl7 -4.37(7) . . . . ?
Cl10 Re1 Re3 Cl7 -89.14(7) . . . . ?
Cl3 Re1 Re3 Cl7 89.17(7) . . . . ?
Cl1 Re1 Re3 Cl7 -106.39(9) . . . . ?
Re2 Re1 Re3 Cl7 90.09(5) . . . . ?
O1 Re1 Re3 Cl9 -5.41(12) . . . . ?
Cl2 Re1 Re3 Cl9 168.73(6) . . . . ?
Cl10 Re1 Re3 Cl9 83.96(6) . . . . ?
Cl3 Re1 Re3 Cl9 -97.72(6) . . . . ?
Cl1 Re1 Re3 Cl9 66.71(9) . . . . ?
Re2 Re1 Re3 Cl9 -96.81(4) . . . . ?
O1 Re1 Re3 Cl10 -89.38(12) . . . . ?
Cl2 Re1 Re3 Cl10 84.77(7) . . . . ?
Cl3 Re1 Re3 Cl10 178.31(7) . . . . ?
Cl1 Re1 Re3 Cl10 -17.26(9) . . . . ?
Re2 Re1 Re3 Cl10 179.22(5) . . . . ?
O1 Re1 Re3 Cl6 91.18(12) . . . . ?
Cl2 Re1 Re3 Cl6 -94.67(7) . . . . ?
Cl10 Re1 Re3 Cl6 -179.44(7) . . . . ?
Cl3 Re1 Re3 Cl6 -1.13(7) . . . . ?
Cl1 Re1 Re3 Cl6 163.31(9) . . . . ?
Re2 Re1 Re3 Cl6 -0.21(5) . . . . ?
O1 Re1 Re3 Re2 91.40(11) . . . . ?
Cl2 Re1 Re3 Re2 -94.45(5) . . . . ?
Cl10 Re1 Re3 Re2 -179.22(5) . . . . ?
Cl3 Re1 Re3 Re2 -0.91(5) . . . . ?
Cl1 Re1 Re3 Re2 163.52(8) . . . . ?
O1 Re1 Re3 Cl8 -91.12(15) . . . . ?
Cl2 Re1 Re3 Cl8 83.02(10) . . . . ?
Cl10 Re1 Re3 Cl8 -1.75(10) . . . . ?
Cl3 Re1 Re3 Cl8 176.57(10) . . . . ?
Cl1 Re1 Re3 Cl8 -19.00(13) . . . . ?
Re2 Re1 Re3 Cl8 177.48(9) . . . . ?
O2 Re2 Re3 Cl7 -4.51(10) . . . . ?
Cl5 Re2 Re3 Cl7 167.94(6) . . . . ?
Cl6 Re2 Re3 Cl7 82.68(7) . . . . ?
Cl3 Re2 Re3 Cl7 -96.62(7) . . . . ?
Re1 Re2 Re3 Cl7 -97.53(5) . . . . ?
Cl4 Re2 Re3 Cl7 71.33(9) . . . . ?
O2 Re2 Re3 Cl9 -173.73(10) . . . . ?
Cl5 Re2 Re3 Cl9 -1.27(6) . . . . ?
Cl6 Re2 Re3 Cl9 -86.53(7) . . . . ?
Cl3 Re2 Re3 Cl9 94.16(6) . . . . ?
Re1 Re2 Re3 Cl9 93.25(4) . . . . ?
Cl4 Re2 Re3 Cl9 -97.88(8) . . . . ?
O2 Re2 Re3 Cl10 92.26(10) . . . . ?
Cl5 Re2 Re3 Cl10 -95.28(7) . . . . ?
Cl6 Re2 Re3 Cl10 179.46(7) . . . . ?
Cl3 Re2 Re3 Cl10 0.15(7) . . . . ?
Re1 Re2 Re3 Cl10 -0.76(5) . . . . ?
Cl4 Re2 Re3 Cl10 168.11(8) . . . . ?
O2 Re2 Re3 Cl6 -87.20(10) . . . . ?
Cl5 Re2 Re3 Cl6 85.26(7) . . . . ?
Cl3 Re2 Re3 Cl6 -179.31(7) . . . . ?
Re1 Re2 Re3 Cl6 179.78(5) . . . . ?
Cl4 Re2 Re3 Cl6 -11.35(9) . . . . ?
O2 Re2 Re3 Re1 93.02(9) . . . . ?
Cl5 Re2 Re3 Re1 -94.53(5) . . . . ?
Cl6 Re2 Re3 Re1 -179.78(5) . . . . ?
Cl3 Re2 Re3 Re1 0.91(5) . . . . ?
Cl4 Re2 Re3 Re1 168.87(7) . . . . ?
O2 Re2 Re3 Cl8 -84.16(13) . . . . ?
Cl5 Re2 Re3 Cl8 88.29(11) . . . . ?
Cl6 Re2 Re3 Cl8 3.04(11) . . . . ?
Cl3 Re2 Re3 Cl8 -176.27(11) . . . . ?
Re1 Re2 Re3 Cl8 -177.18(10) . . . . ?
Cl4 Re2 Re3 Cl8 -8.31(13) . . . . ?
O1 Re1 Cl3 Re2 -94.94(11) . . . . ?
Cl2 Re1 Cl3 Re2 102.11(5) . . . . ?
Cl10 Re1 Cl3 Re2 35.7(13) . . . . ?
Cl1 Re1 Cl3 Re2 -171.06(5) . . . . ?
Re3 Re1 Cl3 Re2 0.92(5) . . . . ?
O2 Re2 Cl3 Re1 -96.24(9) . . . . ?
Cl5 Re2 Cl3 Re1 100.66(4) . . . . ?
Cl6 Re2 Cl3 Re1 -16.9(15) . . . . ?
Re3 Re2 Cl3 Re1 -0.92(5) . . . . ?
Cl4 Re2 Cl3 Re1 -174.53(4) . . . . ?
O2 Re2 Cl6 Re3 95.65(9) . . . . ?
Cl5 Re2 Cl6 Re3 -101.22(5) . . . . ?
Cl3 Re2 Cl6 Re3 16.3(15) . . . . ?
Re1 Re2 Cl6 Re3 -0.22(5) . . . . ?
Cl4 Re2 Cl6 Re3 173.98(5) . . . . ?
Cl7 Re3 Cl6 Re2 -97.59(5) . . . . ?
Cl9 Re3 Cl6 Re2 100.05(5) . . . . ?
Cl10 Re3 Cl6 Re2 -11.0(15) . . . . ?
Re1 Re3 Cl6 Re2 0.22(5) . . . . ?
Cl8 Re3 Cl6 Re2 -178.56(5) . . . . ?
O1 Re1 Cl10 Re3 94.97(12) . . . . ?
Cl2 Re1 Cl10 Re3 -101.96(5) . . . . ?
Cl3 Re1 Cl10 Re3 -35.6(13) . . . . ?
Cl1 Re1 Cl10 Re3 171.13(5) . . . . ?
Re2 Re1 Cl10 Re3 -0.77(5) . . . . ?
Cl7 Re3 Cl10 Re1 97.92(5) . . . . ?
Cl9 Re3 Cl10 Re1 -99.61(5) . . . . ?
Cl6 Re3 Cl10 Re1 11.5(15) . . . . ?
Re2 Re3 Cl10 Re1 0.77(5) . . . . ?
Cl8 Re3 Cl10 Re1 179.08(5) . . . . ?
C40 P1 C10 C15 61.7(5) . . . . ?
C30 P1 C10 C15 -175.8(5) . . . . ?
C20 P1 C10 C15 -55.3(6) . . . . ?
C40 P1 C10 C11 -113.2(5) . . . . ?
C30 P1 C10 C11 9.2(6) . . . . ?
C20 P1 C10 C11 129.8(5) . . . . ?
C15 C10 C11 C12 -0.2(9) . . . . ?
P1 C10 C11 C12 174.7(5) . . . . ?
C10 C11 C12 C13 -2.4(10) . . . . ?
C11 C12 C13 C14 2.9(10) . . . . ?
C12 C13 C14 C15 -0.7(10) . . . . ?
C11 C10 C15 C14 2.4(9) . . . . ?
P1 C10 C15 C14 -172.6(5) . . . . ?
C13 C14 C15 C10 -2.0(9) . . . . ?
C40 P1 C20 C25 138.6(5) . . . . ?
C30 P1 C20 C25 17.1(6) . . . . ?
C10 P1 C20 C25 -103.4(5) . . . . ?
C40 P1 C20 C21 -39.5(6) . . . . ?
C30 P1 C20 C21 -161.0(5) . . . . ?
C10 P1 C20 C21 78.5(6) . . . . ?
C25 C20 C21 C22 2.1(10) . . . . ?
P1 C20 C21 C22 -179.8(5) . . . . ?
C20 C21 C22 C23 -3.5(11) . . . . ?
C21 C22 C23 C24 3.2(11) . . . . ?
C22 C23 C24 C25 -1.4(10) . . . . ?
C21 C20 C25 C24 -0.4(9) . . . . ?
P1 C20 C25 C24 -178.5(5) . . . . ?
C23 C24 C25 C20 0.1(9) . . . . ?
C40 P1 C30 C31 174.7(5) . . . . ?
C20 P1 C30 C31 -67.6(5) . . . . ?
C10 P1 C30 C31 54.9(6) . . . . ?
C40 P1 C30 C35 -4.0(6) . . . . ?
C20 P1 C30 C35 113.6(5) . . . . ?
C10 P1 C30 C35 -123.8(5) . . . . ?
C35 C30 C31 C32 0.1(9) . . . . ?
P1 C30 C31 C32 -178.7(5) . . . . ?
C30 C31 C32 C33 -0.9(10) . . . . ?
C31 C32 C33 C34 1.3(10) . . . . ?
C32 C33 C34 C35 -0.8(11) . . . . ?
C33 C34 C35 C30 0.0(10) . . . . ?
C31 C30 C35 C34 0.4(9) . . . . ?
P1 C30 C35 C34 179.2(4) . . . . ?
C30 P1 C40 C41 -118.0(5) . . . . ?
C20 P1 C40 C41 122.9(5) . . . . ?
C10 P1 C40 C41 2.2(6) . . . . ?
C30 P1 C40 C45 67.8(5) . . . . ?
C20 P1 C40 C45 -51.3(5) . . . . ?
C10 P1 C40 C45 -172.0(5) . . . . ?
C45 C40 C41 C42 -1.5(9) . . . . ?
P1 C40 C41 C42 -175.7(4) . . . . ?
C40 C41 C42 C43 0.0(9) . . . . ?
C41 C42 C43 C44 0.2(10) . . . . ?
C42 C43 C44 C45 0.9(10) . . . . ?
C43 C44 C45 C40 -2.4(10) . . . . ?
C41 C40 C45 C44 2.7(9) . . . . ?
P1 C40 C45 C44 177.0(5) . . . . ?
C60 P2 C50 C51 95.7(6) . . . . ?
C80 P2 C50 C51 -147.3(5) . . . . ?
C70 P2 C50 C51 -25.2(6) . . . . ?
C60 P2 C50 C55 -84.8(5) . . . . ?
C80 P2 C50 C55 32.1(6) . . . . ?
C70 P2 C50 C55 154.2(5) . . . . ?
C55 C50 C51 C52 1.7(10) . . . . ?
P2 C50 C51 C52 -178.9(6) . . . . ?
C50 C51 C52 C53 -2.6(12) . . . . ?
C51 C52 C53 C54 2.1(13) . . . . ?
C52 C53 C54 C55 -0.9(11) . . . . ?
C53 C54 C55 C50 0.0(10) . . . . ?
C51 C50 C55 C54 -0.4(10) . . . . ?
P2 C50 C55 C54 -179.9(5) . . . . ?
C50 P2 C60 C65 30.1(6) . . . . ?
C80 P2 C60 C65 -85.7(5) . . . . ?
C70 P2 C60 C65 150.7(5) . . . . ?
C50 P2 C60 C61 -158.8(5) . . . . ?
C80 P2 C60 C61 85.4(5) . . . . ?
C70 P2 C60 C61 -38.3(6) . . . . ?
C65 C60 C61 C62 1.1(9) . . . . ?
P2 C60 C61 C62 -169.9(5) . . . . ?
C60 C61 C62 C63 0.1(10) . . . . ?
C61 C62 C63 C64 -0.1(10) . . . . ?
C62 C63 C64 C65 -1.1(10) . . . . ?
C61 C60 C65 C64 -2.3(9) . . . . ?
P2 C60 C65 C64 168.8(5) . . . . ?
C63 C64 C65 C60 2.3(10) . . . . ?
C50 P2 C70 C71 -93.7(5) . . . . ?
C60 P2 C70 C71 144.0(5) . . . . ?
C80 P2 C70 C71 23.8(6) . . . . ?
C50 P2 C70 C75 81.3(5) . . . . ?
C60 P2 C70 C75 -41.0(5) . . . . ?
C80 P2 C70 C75 -161.2(4) . . . . ?
C75 C70 C71 C72 0.1(9) . . . . ?
P2 C70 C71 C72 175.1(5) . . . . ?
C70 C71 C72 C73 0.2(10) . . . . ?
C71 C72 C73 C74 -0.3(10) . . . . ?
C72 C73 C74 C75 0.2(10) . . . . ?
C73 C74 C75 C70 0.1(9) . . . . ?
C71 C70 C75 C74 -0.3(9) . . . . ?
P2 C70 C75 C74 -175.5(5) . . . . ?
C50 P2 C80 C81 57.8(5) . . . . ?
C60 P2 C80 C81 177.4(5) . . . . ?
C70 P2 C80 C81 -61.4(5) . . . . ?
C50 P2 C80 C85 -117.7(5) . . . . ?
C60 P2 C80 C85 1.9(5) . . . . ?
C70 P2 C80 C85 123.1(5) . . . . ?
C85 C80 C81 C82 -1.4(9) . . . . ?
P2 C80 C81 C82 -176.8(4) . . . . ?
C80 C81 C82 C83 0.9(9) . . . . ?
C81 C82 C83 C84 0.7(10) . . . . ?
C82 C83 C84 C85 -1.9(10) . . . . ?
C83 C84 C85 C80 1.5(9) . . . . ?
C81 C80 C85 C84 0.2(8) . . . . ?
P2 C80 C85 C84 175.6(4) . . . . ?
