#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:23:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179325 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/22/4322221.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_4322221
loop_
_publ_author_name
'F. Albert Cotton'
'Evgeny V. Dikarev'
'Marina A. Petrukhina'
_publ_section_title
;
 Mixed Chloride/Phosphine Complexes of the Dirhenium Core. 6. Rare or
 Unprecedented Isomers of [Re2Cl6(PR3)2] Stoichiometry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3889
_journal_page_last               3894
_journal_paper_doi               10.1021/ic9906095
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source        synthesized
_chemical_formula_analytical     'not measured'
_chemical_formula_moiety
;
 [N (C4 H9)4](+) [Re2 Cl6 (P (C3 H7)3)2](-)
;
_chemical_formula_structural     '[n-Bu4N][1,7-Re2Cl6(Pn-Pr3)2]'
_chemical_formula_sum            'C34 H78 Cl6 N P2 Re2'
_chemical_formula_weight         1148.01
_chemical_melting_point          ?
_chemical_name_systematic
; 
 Hexachloro-bis(tripropylphosphine)-di-rhenium (II, III),
 1,7-isomer, tetrabutylammonium salt
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.22(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.758(1)
_cell_length_b                   15.755(5)
_cell_length_c                   24.160(3)
_cell_measurement_reflns_used    249
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.05
_cell_volume                     4707.4(17)
_computing_cell_refinement       'MADNES (Enraf-Nonius, 1989)'
_computing_data_collection       'MADNES (Enraf-Nonius, 1989)'
_computing_data_reduction        'PROCOR (Kabsch, 1988)'
_computing_molecular_graphics    'SHELXTL V.5 (Siemens, 1994)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL V.5 (Siemens, 1994)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Nonius FAST area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_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  0.0617
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21494
_diffrn_reflns_theta_max         22.74
_diffrn_reflns_theta_min         2.42
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    5.570
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       needle-shaped
_exptl_crystal_F_000             2284
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.380
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.122
_refine_ls_goodness_of_fit_obs   1.121
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6225
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.132
_refine_ls_restrained_S_obs      1.131
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_obs          0.0341
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0172P)²+30.8875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0803
_refine_ls_wR_factor_obs         0.0753
_reflns_number_observed          5542
_reflns_number_total             6225
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9906095_2.cif
_cod_data_source_block           '[n-Bu4N][1,7-Re2Cl6(Pn-Pr3)2]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0172P)^2^+30.8875P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0172P)^2^+30.8875P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4707(2)
_cod_database_code               4322221
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Re1 Re 0.22954(2) 0.27227(2) 0.105444(11) 0.02296(10) Uani 0.9812(12) d PD .
Re2 Re 0.32919(2) 0.25468(2) 0.043100(11) 0.02249(10) Uani 0.9812(12) d PD .
Re3 Re 0.2177(14) 0.2657(12) 0.0529(8) 0.045(7) Uiso 0.0188(12) d PD .
Re4 Re 0.3764(19) 0.2635(18) 0.1035(11) 0.081(10) Uiso 0.0188(12) d PD .
P1 P 0.33965(15) 0.19203(12) 0.18317(8) 0.0293(4) Uani 1 d . .
P2 P 0.24916(15) 0.37233(11) -0.01712(8) 0.0262(4) Uani 1 d . .
Cl1 Cl 0.10993(14) 0.15556(12) 0.08518(8) 0.0353(4) Uani 1 d . .
Cl2 Cl 0.07291(15) 0.35795(12) 0.07379(9) 0.0407(5) Uani 1 d . .
Cl3 Cl 0.3077(2) 0.39129(12) 0.15971(8) 0.0433(5) Uani 1 d . .
Cl4 Cl 0.44599(15) 0.13344(11) 0.06842(8) 0.0357(4) Uani 1 d . .
Cl5 Cl 0.23112(15) 0.16620(11) -0.02997(8) 0.0360(4) Uani 1 d . .
Cl6 Cl 0.48736(14) 0.33555(12) 0.07330(9) 0.0404(5) Uani 1 d . .
C1 C 0.2848(6) 0.2152(5) 0.2444(3) 0.036(2) Uani 1 d . .
H1A H 0.3241(6) 0.1809(5) 0.2767(3) 0.043 Uiso 1 calc R .
H1B H 0.2992(6) 0.2750(5) 0.2547(3) 0.043 Uiso 1 calc R .
C2 C 0.1657(7) 0.1992(6) 0.2362(3) 0.048(2) Uani 1 d . .
H2A H 0.1475(7) 0.1443(6) 0.2170(3) 0.057 Uiso 1 calc R .
H2B H 0.1252(7) 0.2432(6) 0.2111(3) 0.057 Uiso 1 calc R .
C3 C 0.1297(8) 0.1986(7) 0.2919(4) 0.066(3) Uani 1 d . .
H3A H 0.0526(8) 0.1880(7) 0.2838(4) 0.099 Uiso 1 calc R .
H3B H 0.1458(8) 0.2531(7) 0.3107(4) 0.099 Uiso 1 calc R .
H3C H 0.1681(8) 0.1542(7) 0.3166(4) 0.099 Uiso 1 calc R .
C4 C 0.3327(6) 0.0768(5) 0.1774(3) 0.038(2) Uani 1 d D 1
H4A H 0.2573(6) 0.0606(5) 0.1741(3) 0.046 Uiso 1 calc R 1
H4B H 0.3495(6) 0.0616(5) 0.1412(3) 0.046 Uiso 1 calc R 1
C5 C 0.4009(15) 0.0218(10) 0.2225(8) 0.056(5) Uiso 0.50 d PD 1
H5A H 0.4048(15) 0.0474(10) 0.2599(8) 0.067 Uiso 0.50 calc PR 1
H5B H 0.4744(15) 0.0200(10) 0.2169(8) 0.067 Uiso 0.50 calc PR 1
C6 C 0.3594(9) -0.0670(6) 0.2225(5) 0.077(3) Uani 1 d D 1
H6A H 0.4070(9) -0.0993(6) 0.2526(5) 0.115 Uiso 1 calc R 1
H6B H 0.3568(9) -0.0934(6) 0.1859(5) 0.115 Uiso 1 calc R 1
H6C H 0.2873(9) -0.0660(6) 0.2289(5) 0.115 Uiso 1 calc R 1
C4X C 0.3327(6) 0.0768(5) 0.1774(3) 0.990 Uiso 0.00 d PD 2
C5X C 0.3578(15) 0.0273(9) 0.2346(6) 0.041(4) Uiso 0.500(4) d PD 2
H5X1 H 0.4281(15) 0.0450(9) 0.2585(6) 0.049 Uiso 0.50 calc PR 2
H5X2 H 0.3024(15) 0.0396(9) 0.2554(6) 0.049 Uiso 0.50 calc PR 2
C6X C 0.3594(9) -0.0670(6) 0.2225(5) 0.990 Uiso 0.00 d PD 2
C7 C 0.4825(6) 0.2228(5) 0.2043(3) 0.043(2) Uani 1.000(6) d . .
H7A H 0.5207(6) 0.1893(5) 0.1812(3) 0.051 Uiso 1 calc R .
H7B H 0.4871(6) 0.2823(5) 0.1934(3) 0.051 Uiso 1 calc R .
C8 C 0.5427(8) 0.2145(9) 0.2640(4) 0.086(4) Uani 1 d . .
H8A H 0.5400(8) 0.1552(9) 0.2760(4) 0.104 Uiso 1 calc R .
H8B H 0.5079(8) 0.2493(9) 0.2880(4) 0.104 Uiso 1 calc R .
C9 C 0.6608(8) 0.2418(8) 0.2733(5) 0.088(4) Uani 1 d . .
H9A H 0.6974(8) 0.2352(8) 0.3133(5) 0.133 Uiso 1 calc R .
H9B H 0.6638(8) 0.3007(8) 0.2623(5) 0.133 Uiso 1 calc R .
H9C H 0.6960(8) 0.2066(8) 0.2503(5) 0.133 Uiso 1 calc R .
C10 C 0.2507(6) 0.4785(4) 0.0136(3) 0.033(2) Uani 1 d . .
H10A H 0.1999(6) 0.5140(4) -0.0138(3) 0.039 Uiso 1 calc R .
H10B H 0.2230(6) 0.4741(4) 0.0479(3) 0.039 Uiso 1 calc R .
C11 C 0.3578(7) 0.5245(5) 0.0297(4) 0.057(3) Uani 1 d . .
H11A H 0.4099(7) 0.4900(5) 0.0571(4) 0.068 Uiso 1 calc R .
H11B H 0.3855(7) 0.5316(5) -0.0044(4) 0.068 Uiso 1 calc R .
C12 C 0.3482(8) 0.6101(5) 0.0555(4) 0.059(3) Uani 1 d . .
H12A H 0.4185(8) 0.6374(5) 0.0652(4) 0.088 Uiso 1 calc R .
H12B H 0.3222(8) 0.6033(5) 0.0897(4) 0.088 Uiso 1 calc R .
H12C H 0.2978(8) 0.6449(5) 0.0282(4) 0.088 Uiso 1 calc R .
C13 C 0.3284(6) 0.3820(5) -0.0706(3) 0.033(2) Uani 1 d . .
H13A H 0.4024(6) 0.3980(5) -0.0508(3) 0.040 Uiso 1 calc R .
H13B H 0.3320(6) 0.3259(5) -0.0875(3) 0.040 Uiso 1 calc R .
C14 C 0.2886(8) 0.4442(6) -0.1181(4) 0.060(3) Uani 1 d . .
H14A H 0.2819(8) 0.5002(6) -0.1017(4) 0.072 Uiso 1 calc R .
H14B H 0.2165(8) 0.4268(6) -0.1399(4) 0.072 Uiso 1 calc R .
C15 C 0.3619(8) 0.4512(7) -0.1584(4) 0.067(3) Uani 1 d . .
H15A H 0.3321(8) 0.4921(7) -0.1881(4) 0.100 Uiso 1 calc R .
H15B H 0.3676(8) 0.3963(7) -0.1756(4) 0.100 Uiso 1 calc R .
H15C H 0.4331(8) 0.4697(7) -0.1374(4) 0.100 Uiso 1 calc R .
C16 C 0.1093(5) 0.3535(5) -0.0584(3) 0.033(2) Uani 1 d . .
H16A H 0.1124(5) 0.3237(5) -0.0935(3) 0.039 Uiso 1 calc R .
H16B H 0.0752(5) 0.3148(5) -0.0362(3) 0.039 Uiso 1 calc R .
C17 C 0.0353(6) 0.4303(5) -0.0749(4) 0.042(2) Uani 1 d . .
H17A H 0.0330(6) 0.4624(5) -0.0405(4) 0.051 Uiso 1 calc R .
H17B H 0.0643(6) 0.4676(5) -0.1000(4) 0.051 Uiso 1 calc R .
C18 C -0.0771(7) 0.4031(6) -0.1049(4) 0.059(3) Uani 1 d . .
H18A H -0.1227(7) 0.4528(6) -0.1150(4) 0.089 Uiso 1 calc R .
H18B H -0.1063(7) 0.3668(6) -0.0799(4) 0.089 Uiso 1 calc R .
H18C H -0.0749(7) 0.3720(6) -0.1393(4) 0.089 Uiso 1 calc R .
N1 N 0.7607(4) 0.1247(4) 0.0359(2) 0.0290(14) Uani 1 d . .
C19 C 0.7356(6) 0.2050(5) 0.0653(3) 0.038(2) Uani 1 d . .
H19A H 0.7086(6) 0.2480(5) 0.0360(3) 0.046 Uiso 1 calc R .
H19B H 0.6772(6) 0.1923(5) 0.0838(3) 0.046 Uiso 1 calc R .
C20 C 0.8293(6) 0.2428(5) 0.1096(4) 0.041(2) Uani 1 d . .
H20A H 0.8554(6) 0.2013(5) 0.1401(4) 0.050 Uiso 1 calc R .
H20B H 0.8888(6) 0.2554(5) 0.0918(4) 0.050 Uiso 1 calc R .
C21 C 0.7963(8) 0.3227(6) 0.1347(5) 0.074(3) Uani 1 d . .
H21A H 0.7757(8) 0.3652(6) 0.1043(5) 0.089 Uiso 1 calc R .
H21B H 0.7322(8) 0.3106(6) 0.1489(5) 0.089 Uiso 1 calc R .
C22 C 0.8814(8) 0.3598(7) 0.1821(4) 0.071(3) Uani 1 d . .
H22A H 0.8539(8) 0.4110(7) 0.1959(4) 0.107 Uiso 1 calc R .
H22B H 0.9446(8) 0.3736(7) 0.1683(4) 0.107 Uiso 1 calc R .
H22C H 0.9010(8) 0.3190(7) 0.2130(4) 0.107 Uiso 1 calc R .
C23 C 0.8172(6) 0.0601(5) 0.0794(3) 0.039(2) Uani 1 d . .
H23A H 0.8901(6) 0.0812(5) 0.0969(3) 0.047 Uiso 1 calc R .
H23B H 0.8251(6) 0.0075(5) 0.0591(3) 0.047 Uiso 1 calc R .
C24 C 0.7630(7) 0.0385(6) 0.1270(4) 0.053(2) Uani 1 d . .
H24A H 0.6929(7) 0.0117(6) 0.1107(4) 0.063 Uiso 1 calc R .
H24B H 0.7503(7) 0.0907(6) 0.1464(4) 0.063 Uiso 1 calc R .
C25 C 0.8335(9) -0.0213(7) 0.1697(4) 0.077(3) Uani 1 d . .
H25A H 0.8494(9) -0.0714(7) 0.1491(4) 0.093 Uiso 1 calc R .
H25B H 0.7922(9) -0.0405(7) 0.1966(4) 0.093 Uiso 1 calc R .
C26 C 0.9404(9) 0.0164(9) 0.2038(5) 0.094(4) Uani 1 d . .
H26A H 0.9798(9) -0.0261(9) 0.2298(5) 0.142 Uiso 1 calc R .
H26B H 0.9259(9) 0.0650(9) 0.2253(5) 0.142 Uiso 1 calc R .
H26C H 0.9833(9) 0.0341(9) 0.1778(5) 0.142 Uiso 1 calc R .
C27 C 0.6550(6) 0.0886(5) 0.0004(3) 0.034(2) Uani 1 d . .
H27A H 0.6704(6) 0.0348(5) -0.0163(3) 0.041 Uiso 1 calc R .
H27B H 0.6080(6) 0.0761(5) 0.0260(3) 0.041 Uiso 1 calc R .
C28 C 0.5939(6) 0.1450(5) -0.0470(3) 0.042(2) Uani 1 d . .
H28A H 0.5710(6) 0.1967(5) -0.0307(3) 0.050 Uiso 1 calc R .
H28B H 0.6415(6) 0.1617(5) -0.0714(3) 0.050 Uiso 1 calc R .
C29 C 0.4962(6) 0.1001(5) -0.0825(3) 0.041(2) Uani 1 d . .
H29A H 0.4489(6) 0.0835(5) -0.0579(3) 0.049 Uiso 1 calc R .
H29B H 0.5195(6) 0.0482(5) -0.0984(3) 0.049 Uiso 1 calc R .
C30 C 0.4327(6) 0.1544(6) -0.1308(4) 0.048(2) Uani 1 d . .
H30A H 0.3708(6) 0.1227(6) -0.1523(4) 0.072 Uiso 1 calc R .
H30B H 0.4785(6) 0.1700(6) -0.1558(4) 0.072 Uiso 1 calc R .
H30C H 0.4080(6) 0.2053(6) -0.1153(4) 0.072 Uiso 1 calc R .
C31 C 0.8354(6) 0.1473(5) -0.0013(3) 0.044(2) Uani 1 d D 3
H31A H 0.9050(6) 0.1651(5) 0.0234(3) 0.052 Uiso 1 calc R 3
H31B H 0.8050(6) 0.1961(5) -0.0250(3) 0.052 Uiso 1 calc R 3
C32 C 0.8561(7) 0.0767(7) -0.0401(4) 0.062(3) Uani 1 d D 3
H32A H 0.8720(7) 0.0247(7) -0.0173(4) 0.074 Uiso 1 calc R 3
H32B H 0.7889(7) 0.0668(7) -0.0693(4) 0.074 Uiso 1 calc R 3
C33 C 0.9443(9) 0.0896(8) -0.0697(5) 0.047(3) Uiso 0.75 d PD 3
H33A H 1.0113(9) 0.1044(8) -0.0416(5) 0.056 Uiso 0.75 calc PR 3
H33B H 0.9567(9) 0.0367(8) -0.0885(5) 0.056 Uiso 0.75 calc PR 3
C34 C 0.9160(12) 0.1573(9) -0.1121(6) 0.075(4) Uiso 0.75 d PD 3
H34A H 0.9744(12) 0.1648(9) -0.1310(6) 0.113 Uiso 0.75 calc PR 3
H34B H 0.9048(12) 0.2097(9) -0.0934(6) 0.113 Uiso 0.75 calc PR 3
H34C H 0.8503(12) 0.1422(9) -0.1402(6) 0.113 Uiso 0.75 calc PR 3
C31X C 0.8354(6) 0.1473(5) -0.0013(3) 0.990 Uiso 0.00 d PD 4
C32X C 0.8561(7) 0.0767(7) -0.0401(4) 0.990(4) Uiso 0.000(4) d PD 4
C33X C 0.9178(32) 0.1395(20) -0.0800(14) 0.058(10) Uiso 0.250(5) d PD 4
H33C H 0.8700(32) 0.1862(20) -0.0971(14) 0.070 Uiso 0.25 calc PR 4
H33D H 0.9846(32) 0.1635(20) -0.0562(14) 0.070 Uiso 0.25 calc PR 4
C34X C 0.9414(26) 0.0868(21) -0.1237(11) 0.047(8) Uiso 0.25 d PD 4
H34D H 0.9768(26) 0.1204(21) -0.1475(11) 0.071 Uiso 0.25 calc PR 4
H34E H 0.8747(26) 0.0634(21) -0.1470(11) 0.071 Uiso 0.25 calc PR 4
H34F H 0.9888(26) 0.0409(21) -0.1063(11) 0.071 Uiso 0.25 calc PR 4
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'
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
Re2 Re1 Cl1 102.19(5) . . y
Re2 Re1 Cl3 104.02(5) . . y
Cl1 Re1 Cl3 153.54(7) . . y
Re2 Re1 Cl2 115.47(5) . . y
Cl1 Re1 Cl2 85.76(7) . . y
Cl3 Re1 Cl2 86.24(8) . . y
Re2 Re1 P1 98.18(5) . . y
Cl1 Re1 P1 88.65(7) . . y
Cl3 Re1 P1 84.16(7) . . y
Cl2 Re1 P1 146.32(7) . . y
Re1 Re2 Cl6 108.31(5) . . y
Re1 Re2 Cl5 107.22(5) . . y
Cl6 Re2 Cl5 144.39(7) . . y
Re1 Re2 Cl4 110.45(5) . . y
Cl6 Re2 Cl4 85.44(7) . . y
Cl5 Re2 Cl4 84.40(7) . . y
Re1 Re2 P2 94.88(5) . . y
Cl6 Re2 P2 88.55(7) . . y
Cl5 Re2 P2 86.26(7) . . y
Cl4 Re2 P2 154.59(6) . . y
Re4 Re3 Cl1 109.8(11) . . n
Re4 Re3 P2 96.6(10) . . n
Cl1 Re3 P2 152.8(8) . . n
Re4 Re3 Cl2 123.3(11) . . n
Cl1 Re3 Cl2 81.2(6) . . n
P2 Re3 Cl2 89.7(6) . . n
Re4 Re3 Cl5 101.8(11) . . n
Cl1 Re3 Cl5 88.1(6) . . n
P2 Re3 Cl5 80.2(6) . . n
Cl2 Re3 Cl5 134.7(7) . . n
Cl6 Re4 Re3 115.5(13) . . n
Cl6 Re4 P1 146.1(11) . . n
Re3 Re4 P1 97.2(12) . . n
Cl6 Re4 Cl4 90.0(10) . . n
Re3 Re4 Cl4 101.1(12) . . n
P1 Re4 Cl4 92.5(10) . . n
Cl6 Re4 C7 102.9(9) . . n
Re3 Re4 C7 140.3(14) . . n
P1 Re4 C7 43.4(5) . . n
Cl4 Re4 C7 88.2(8) . . n
Cl6 Re4 Cl3 95.9(10) . . n
Re3 Re4 Cl3 83.9(10) . . n
P1 Re4 Cl3 78.0(8) . . n
Cl4 Re4 Cl3 169.9(12) . . n
C7 Re4 Cl3 82.5(8) . . n
C1 P1 C4X 103.9(4) . . n
C1 P1 C4 103.9(4) . . n
C1 P1 C7 105.9(4) . . n
C4X P1 C7 108.1(4) . . n
C4 P1 C7 108.1(4) . . n
C1 P1 Re4 139.0(7) . . n
C4X P1 Re4 115.2(7) . . n
C4 P1 Re4 115.2(7) . . n
C7 P1 Re4 73.7(6) . . n
C1 P1 Re1 105.1(3) . . n
C4X P1 Re1 117.1(3) . . n
C4 P1 Re1 117.1(3) . . n
C7 P1 Re1 115.3(3) . . n
C10 P2 C13 104.9(3) . . n
C10 P2 C16 106.2(3) . . n
C13 P2 C16 105.2(3) . . n
C10 P2 Re2 119.7(2) . . n
C13 P2 Re2 105.2(2) . . n
C16 P2 Re2 114.3(2) . . n
C10 P2 Re3 109.2(5) . . n
C13 P2 Re3 138.2(5) . . n
C16 P2 Re3 87.8(5) . . n
C2 C1 P1 115.8(5) . . n
C1 C2 C3 113.4(7) . . n
C5 C4 P1 121.0(8) . . n
C4 C5 C6 113.6(12) . . n
C5X C4X P1 116.0(7) . . n
C6X C5X C4X 109.2(10) . . n
C8 C7 P1 119.7(6) . . n
C8 C7 Re4 170.5(10) . . n
P1 C7 Re4 62.9(6) . . n
C7 C8 C9 112.3(9) . . n
C11 C10 P2 117.5(5) . . n
C12 C11 C10 112.1(7) . . n
C14 C13 P2 117.0(6) . . n
C13 C14 C15 113.3(8) . . n
C17 C16 P2 117.9(5) . . n
C18 C17 C16 110.8(7) . . n
C31X N1 C23 108.1(6) . . n
C31 N1 C23 108.1(6) . . n
C31X N1 C27 110.9(6) . . n
C31 N1 C27 110.9(6) . . n
C23 N1 C27 110.2(5) . . n
C31X N1 C19 108.5(6) . . n
C31 N1 C19 108.5(6) . . n
C23 N1 C19 110.7(6) . . n
C27 N1 C19 108.4(5) . . n
C20 C19 N1 115.8(6) . . n
C21 C20 C19 111.3(7) . . n
C22 C21 C20 114.5(8) . . n
N1 C23 C24 116.6(7) . . n
C23 C24 C25 110.5(8) . . n
C24 C25 C26 115.2(9) . . n
C28 C27 N1 115.5(6) . . n
C29 C28 C27 110.9(6) . . n
C28 C29 C30 112.6(7) . . n
N1 C31 C32 115.2(7) . . n
C33 C32 C31 117.6(9) . . n
C34 C33 C32 110.6(10) . . n
N1 C31X C32X 115.2(7) . . n
C31X C32X C33X 95.7(11) . . n
C34X C33X C32X 106.9(20) . . n
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 Re2 2.2141(4) . y
Re1 Cl1 2.363(2) . y
Re1 Cl3 2.364(2) . y
Re1 Cl2 2.377(2) . y
Re1 P1 2.409(2) . y
Re2 Cl6 2.346(2) . y
Re2 Cl5 2.354(2) . y
Re2 Cl4 2.407(2) . y
Re2 P2 2.422(2) . y
Re3 Re4 2.09(2) . n
Re3 Cl1 2.46(2) . n
Re3 P2 2.49(2) . n
Re3 Cl2 2.50(2) . n
Re3 Cl5 2.58(2) . n
Re4 Cl6 2.08(3) . n
Re4 P1 2.37(3) . n
Re4 Cl4 2.46(3) . n
Re4 Cl3 2.69(3) . n
P1 C1 1.821(7) . n
P1 C4X 1.822(8) . n
P1 C4 1.822(8) . n
P1 C7 1.833(7) . n
P2 C10 1.828(7) . n
P2 C13 1.831(7) . n
P2 C16 1.842(7) . n
C1 C2 1.506(11) . n
C2 C3 1.525(11) . n
C4 C5 1.49(2) . n
C5 C6 1.50(2) . n
C4X C5X 1.55(2) . n
C5X C6X 1.52(2) . n
C7 C8 1.464(12) . n
C8 C9 1.529(13) . n
C10 C11 1.510(11) . n
C11 C12 1.503(11) . n
C13 C14 1.500(11) . n
C14 C15 1.510(12) . n
C16 C17 1.527(10) . n
C17 C18 1.502(11) . n
N1 C31X 1.505(9) . n
N1 C31 1.505(9) . n
N1 C23 1.513(9) . n
N1 C27 1.519(9) . n
N1 C19 1.522(9) . n
C19 C20 1.516(10) . n
C20 C21 1.503(12) . n
C21 C22 1.491(12) . n
C23 C24 1.518(11) . n
C24 C25 1.518(13) . n
C25 C26 1.530(13) . n
C27 C28 1.507(10) . n
C28 C29 1.505(10) . n
C29 C30 1.512(11) . n
C31 C32 1.521(12) . n
C32 C33 1.487(13) . n
C33 C34 1.46(2) . n
C31X C32X 1.521(12) . n
C32X C33X 1.70(2) . n
C33X C34X 1.43(3) . n
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
P1 Re1 Re2 Cl4 20.21(7) . . . . y
Cl1 Re1 Re2 Cl5 20.21(7) . . . . y
Cl2 Re1 Re2 P2 16.70(7) . . . . y
Cl3 Re1 Re2 Cl6 14.25(7) . . . . y
P1 Re1 Re2 P2 -161.82(6) . . . . y
