#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:06:27 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179313 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/10/4321004.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_4321004
loop_
_publ_author_name
'Yan Ding'
'Shan-Ming Kuang'
'Michael J. Siwajek'
'Phillip E. Fanwick'
'Richard A. Walton'
_publ_contact_author_address
;    Department of Chemistry
     Purdue University
     W. Lafayette
     IN 47907
     USA
;
_publ_contact_author_email       fanwick@.xray.chem.purdue.edu
_publ_contact_author_fax         1(765)4940239
_publ_contact_author_name        'Phillip E. Fanwick'
_publ_contact_author_phone       1(765)4944572
_publ_section_title
;
 Reactions of the Dirhenium(II) Complexes Re2X4(μ-dppm)2 (X = Cl, Br;
 dppm = Ph2PCH2PPh2) with Isocyanides. 21.1A Comparison with the Complexes
 Re2Cl4(μ-dppE)2 and Re2Cl4(μ-dcpm)2 (dppE = Ph2PC(CH2)PPh2; dcpm =
 Cy2PCH2PCy2) and the Structural Characterization of Complexes of the
 Types Re2Cl4(μ-LL)2(CNR), Re2Cl4(μ-LL)2(CNR)2, and
 [Re2Cl3(μ-LL)2(CNR)3]+ (LL = dppm, dppE, dcpm; R =t-Bu, Xyl)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2676
_journal_page_last               2683
_journal_paper_doi               10.1021/ic000064a
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C67 H71 Cl4 N3 P4 Re2'
_chemical_formula_weight         1556.44
_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
_cell_angle_alpha                97.13(3)
_cell_angle_beta                 108.39(3)
_cell_angle_gamma                90.07(3)
_cell_formula_units_Z            2
_cell_length_a                   12.679(3)
_cell_length_b                   14.422(3)
_cell_length_c                   19.997(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3439.8(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.1052
_diffrn_reflns_av_sigmaI/netI    0.0950
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            4920
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         15.00
_exptl_absorpt_coefficient_mu    3.806
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            pale-green
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       prism
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.026
_refine_ls_goodness_of_fit_obs   1.115
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         4913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_restrained_S_obs      1.115
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_obs          0.0364
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0433P)²+5.3152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1070
_refine_ls_wR_factor_obs         0.0900
_reflns_number_observed          3551
_reflns_number_total             4913
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000064a_3.cif
_cod_data_source_block           Compound6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0433P)^2^+5.3152P] 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^)+(0.0433P)^2^+5.3152P] 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        3439.8(13)
_cod_database_code               4321004
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Re1 Re 0.33521(3) 0.67628(3) 0.70340(3) 0.0277(3) Uani 1 d . .
Re2 Re 0.42294(3) 0.70859(3) 0.82649(3) 0.0266(3) Uani 1 d . .
Cl1 Cl 0.2377(4) 0.6162(3) 0.5715(2) 0.055(2) Uani 1 d . .
Cl2 Cl 0.5670(2) 0.5954(2) 0.8528(2) 0.0383(12) Uani 1 d . .
Cl3 Cl 0.4962(3) 0.7860(2) 0.9561(2) 0.0395(12) Uani 1 d . .
Cl4 Cl 0.8301(5) 1.1107(4) 0.7271(5) 0.083(3) Uani 1 d . .
P1 P 0.1522(3) 0.6243(2) 0.7077(2) 0.0332(12) Uani 1 d . .
P2 P 0.2920(3) 0.6156(2) 0.8637(2) 0.0313(13) Uani 1 d . .
P3 P 0.5012(3) 0.7089(2) 0.6669(2) 0.0309(11) Uani 1 d . .
P4 P 0.5712(2) 0.8127(2) 0.8202(2) 0.0302(12) Uani 1 d . .
N10 N 0.2429(14) 0.8682(9) 0.6402(8) 0.057(6) Uani 1 d . .
N20 N 0.3952(12) 0.4610(8) 0.7052(8) 0.046(5) Uani 1 d . .
N30 N 0.2700(9) 0.8793(8) 0.8393(7) 0.039(4) Uani 1 d . .
C10 C 0.2786(11) 0.8037(10) 0.6677(9) 0.040(5) Uani 1 d . .
C11 C 0.1983(16) 0.9327(15) 0.5861(12) 0.062(8) Uani 1 d . .
C12 C 0.2931(28) 0.9827(18) 0.5766(22) 0.103(15) Uani 1 d . .
H12A H 0.3337(28) 0.9391(18) 0.5550(22) 0.080 Uiso 1 d R .
H12B H 0.2662(28) 1.0303(18) 0.5466(22) 0.080 Uiso 1 d R .
H12C H 0.3411(28) 1.0109(18) 0.6221(22) 0.080 Uiso 1 d R .
C13 C 0.1319(32) 1.0037(21) 0.6211(20) 0.097(13) Uani 1 d . .
H13A H 0.0700(32) 0.9713(21) 0.6273(20) 0.080 Uiso 1 d R .
H13B H 0.1799(32) 1.0319(21) 0.6665(20) 0.080 Uiso 1 d R .
H13C H 0.1050(32) 1.0513(21) 0.5911(20) 0.080 Uiso 1 d R .
C14 C 0.1208(30) 0.8749(21) 0.5242(14) 0.093(13) Uani 1 d . .
H14A H 0.1629(30) 0.8319(21) 0.5033(14) 0.080 Uiso 1 d R .
H14B H 0.0687(30) 0.8407(21) 0.5387(14) 0.080 Uiso 1 d R .
H14C H 0.0814(30) 0.9142(21) 0.4899(14) 0.080 Uiso 1 d R .
C20 C 0.3776(10) 0.5393(8) 0.7076(8) 0.031(5) Uani 1 d . .
C21 C 0.4212(21) 0.3623(11) 0.6924(13) 0.059(10) Uani 1 d . .
C22 C 0.4299(36) 0.3444(14) 0.6167(17) 0.071(14) Uani 1 d . .
H22A H 0.3584(36) 0.3492(14) 0.5821(17) 0.080 Uiso 1 d R .
H22B H 0.4811(36) 0.3905(14) 0.6124(17) 0.080 Uiso 1 d R .
H22C H 0.4567(36) 0.2831(14) 0.6088(17) 0.080 Uiso 1 d R .
C23 C 0.3372(19) 0.3043(13) 0.7059(16) 0.066(9) Uani 1 d . .
H23A H 0.3375(19) 0.3202(13) 0.7540(16) 0.080 Uiso 1 d R .
H23B H 0.2651(19) 0.3146(13) 0.6738(16) 0.080 Uiso 1 d R .
H23C H 0.3538(19) 0.2397(13) 0.6983(16) 0.080 Uiso 1 d R .
C24 C 0.5356(18) 0.3535(14) 0.7491(17) 0.076(10) Uani 1 d . .
H24A H 0.5298(18) 0.3637(14) 0.7961(17) 0.080 Uiso 1 d R .
H24B H 0.5622(18) 0.2922(14) 0.7409(17) 0.080 Uiso 1 d R .
H24C H 0.5866(18) 0.3996(14) 0.7444(17) 0.080 Uiso 1 d R .
C30 C 0.3221(11) 0.8181(9) 0.8314(8) 0.033(5) Uani 1 d . .
C31 C 0.2191(13) 0.9619(11) 0.8649(11) 0.042(6) Uani 1 d . .
C32 C 0.1065(15) 0.9344(12) 0.8690(15) 0.055(8) Uani 1 d . .
H32A H 0.0576(15) 0.9108(12) 0.8225(15) 0.080 Uiso 1 d R .
H32B H 0.1155(15) 0.8868(12) 0.8997(15) 0.080 Uiso 1 d R .
H32C H 0.0752(15) 0.9881(12) 0.8880(15) 0.080 Uiso 1 d R .
C33 C 0.2115(20) 1.0333(13) 0.8133(16) 0.069(9) Uani 1 d . .
H33A H 0.2845(20) 1.0486(13) 0.8119(16) 0.080 Uiso 1 d R .
H33B H 0.1653(20) 1.0074(13) 0.7666(16) 0.080 Uiso 1 d R .
H33C H 0.1796(20) 1.0888(13) 0.8289(16) 0.080 Uiso 1 d R .
C34 C 0.2924(18) 0.9987(14) 0.9399(11) 0.054(8) Uani 1 d . .
H34A H 0.3646(18) 1.0170(14) 0.9387(11) 0.080 Uiso 1 d R .
H34B H 0.2595(18) 1.0517(14) 0.9583(11) 0.080 Uiso 1 d R .
H34C H 0.2998(18) 0.9505(14) 0.9700(11) 0.080 Uiso 1 d R .
C1B C 0.1538(11) 0.6356(8) 0.8029(10) 0.037(6) Uani 1 d . .
C2B C 0.0696(12) 0.6648(11) 0.8221(12) 0.048(6) Uani 1 d . .
H2BA H 0.0862(12) 0.6655(11) 0.8725(12) 0.080 Uiso 1 d R .
H2BB H 0.0537(12) 0.7269(11) 0.8101(12) 0.080 Uiso 1 d R .
C3B C 0.6122(13) 0.7707(9) 0.7425(11) 0.038(6) Uani 1 d . .
C4B C 0.7183(14) 0.7655(12) 0.7404(13) 0.059(9) Uani 1 d . .
H4BA H 0.7683(14) 0.8001(12) 0.7827(13) 0.080 Uiso 1 d R .
H4BB H 0.7382(14) 0.7012(12) 0.7374(13) 0.080 Uiso 1 d R .
C111 C 0.0321(11) 0.6927(11) 0.6658(10) 0.046(6) Uani 1 d . .
C112 C 0.0300(15) 0.7842(13) 0.6891(13) 0.052(7) Uani 1 d . .
H11A H 0.0907(15) 0.8111(13) 0.7293(13) 0.080 Uiso 1 d R .
C113 C -0.0538(20) 0.8429(16) 0.6585(15) 0.058(8) Uani 1 d . .
H11B H -0.0544(20) 0.9081(16) 0.6756(15) 0.080 Uiso 1 d R .
C114 C -0.1430(19) 0.7953(30) 0.5987(22) 0.104(15) Uani 1 d . .
H11C H -0.2055(19) 0.8294(30) 0.5745(22) 0.080 Uiso 1 d R .
C115 C -0.1411(16) 0.7062(22) 0.5757(15) 0.084(10) Uani 1 d . .
H11D H -0.2018(16) 0.6768(22) 0.5366(15) 0.080 Uiso 1 d R .
C116 C -0.0508(17) 0.6542(15) 0.6061(13) 0.064(8) Uani 1 d . .
H11E H -0.0474(17) 0.5906(15) 0.5861(13) 0.080 Uiso 1 d R .
C121 C 0.0946(12) 0.5009(10) 0.6750(9) 0.050(7) Uani 1 d . .
C122 C 0.1161(17) 0.4495(16) 0.6219(15) 0.071(9) Uani 1 d . .
H12D H 0.1657(17) 0.4741(16) 0.6001(15) 0.080 Uiso 1 d R .
C123 C 0.0652(27) 0.3588(20) 0.5970(18) 0.084(13) Uani 1 d . .
H12E H 0.0824(27) 0.3203(20) 0.5594(18) 0.080 Uiso 1 d R .
C124 C -0.0090(18) 0.3260(14) 0.6275(16) 0.075(11) Uani 1 d . .
H12F H -0.0444(18) 0.2649(14) 0.6102(16) 0.080 Uiso 1 d R .
C125 C -0.0323(15) 0.3783(12) 0.6808(13) 0.061(8) Uani 1 d . .
H12G H -0.0813(15) 0.3541(12) 0.7032(13) 0.080 Uiso 1 d R .
C126 C 0.0161(13) 0.4691(11) 0.7029(12) 0.060(8) Uani 1 d . .
H12H H -0.0049(13) 0.5097(11) 0.7380(12) 0.080 Uiso 1 d R .
C211 C 0.2781(11) 0.6507(9) 0.9521(9) 0.043(6) Uani 1 d . .
C212 C 0.2903(14) 0.5889(12) 1.0019(12) 0.054(7) Uani 1 d . .
H21A H 0.3051(14) 0.5246(12) 0.9905(12) 0.080 Uiso 1 d R .
C213 C 0.2793(22) 0.6186(15) 1.0674(12) 0.069(10) Uani 1 d . .
H21B H 0.2906(22) 0.5755(15) 1.1017(12) 0.080 Uiso 1 d R .
C214 C 0.2543(19) 0.7067(18) 1.0847(10) 0.060(8) Uani 1 d . .
H21C H 0.2444(19) 0.7257(18) 1.1300(10) 0.080 Uiso 1 d R .
C215 C 0.2426(17) 0.7714(15) 1.0364(15) 0.069(9) Uani 1 d . .
H21D H 0.2272(17) 0.8353(15) 1.0485(15) 0.080 Uiso 1 d R .
C216 C 0.2539(14) 0.7434(12) 0.9718(12) 0.054(8) Uani 1 d . .
H21E H 0.2442(14) 0.7876(12) 0.9385(12) 0.080 Uiso 1 d R .
C221 C 0.2993(13) 0.4885(9) 0.8645(9) 0.041(6) Uani 1 d . .
C222 C 0.2036(13) 0.4325(11) 0.8494(11) 0.050(6) Uani 1 d . .
H22D H 0.1323(13) 0.4576(11) 0.8288(11) 0.080 Uiso 1 d R .
C223 C 0.2094(16) 0.3399(13) 0.8624(13) 0.055(7) Uani 1 d . .
H22E H 0.1427(16) 0.3013(13) 0.8510(13) 0.080 Uiso 1 d R .
C224 C 0.3119(18) 0.3039(11) 0.8927(13) 0.058(8) Uani 1 d . .
H22F H 0.3166(18) 0.2401(11) 0.9020(13) 0.080 Uiso 1 d R .
C225 C 0.4073(15) 0.3590(12) 0.9098(14) 0.058(8) Uani 1 d . .
H22G H 0.4780(15) 0.3332(12) 0.9308(14) 0.080 Uiso 1 d R .
C226 C 0.4016(14) 0.4522(11) 0.8955(12) 0.054(7) Uani 1 d . .
H22H H 0.4687(14) 0.4905(11) 0.9082(12) 0.080 Uiso 1 d R .
C311 C 0.4916(14) 0.7817(10) 0.5943(10) 0.034(6) Uani 1 d . .
C312 C 0.5676(15) 0.8496(11) 0.6003(13) 0.059(8) Uani 1 d . .
H31A H 0.6254(15) 0.8666(11) 0.6448(13) 0.080 Uiso 1 d R .
C313 C 0.5648(21) 0.8944(12) 0.5429(17) 0.059(9) Uani 1 d . .
H31B H 0.6202(21) 0.9421(12) 0.5471(17) 0.080 Uiso 1 d R .
C314 C 0.4810(24) 0.8700(15) 0.4784(13) 0.062(10) Uani 1 d . .
H31C H 0.4771(24) 0.9012(15) 0.4380(13) 0.080 Uiso 1 d R .
C315 C 0.4031(19) 0.8028(13) 0.4735(12) 0.053(7) Uani 1 d . .
H31D H 0.3454(19) 0.7861(13) 0.4290(12) 0.080 Uiso 1 d R .
C316 C 0.4062(17) 0.7584(12) 0.5298(12) 0.054(7) Uani 1 d . .
H31E H 0.3502(17) 0.7112(12) 0.5255(12) 0.080 Uiso 1 d R .
C321 C 0.5756(12) 0.6114(9) 0.6397(11) 0.050(7) Uani 1 d . .
C322 C 0.6389(18) 0.5530(12) 0.6891(12) 0.055(7) Uani 1 d . .
H32D H 0.6353(18) 0.5608(12) 0.7367(12) 0.080 Uiso 1 d R .
C323 C 0.7057(20) 0.4877(13) 0.6707(16) 0.069(11) Uani 1 d . .
H32E H 0.7519(20) 0.4533(13) 0.7063(16) 0.080 Uiso 1 d R .
C324 C 0.7081(16) 0.4691(14) 0.6026(20) 0.079(12) Uani 1 d . .
H32F H 0.7532(16) 0.4207(14) 0.5903(20) 0.080 Uiso 1 d R .
C325 C 0.6445(15) 0.5203(13) 0.5528(10) 0.052(7) Uani 1 d . .
H32G H 0.6462(15) 0.5082(13) 0.5049(10) 0.080 Uiso 1 d R .
C326 C 0.5790(15) 0.5909(10) 0.5705(10) 0.041(6) Uani 1 d . .
H32H H 0.5334(15) 0.6246(10) 0.5341(10) 0.080 Uiso 1 d R .
C411 C 0.5349(10) 0.9347(9) 0.8133(10) 0.037(5) Uani 1 d . .
C412 C 0.5238(23) 0.9757(11) 0.7511(13) 0.078(11) Uani 1 d . .
H41A H 0.5264(23) 0.9395(11) 0.7080(13) 0.080 Uiso 1 d R .
C413 C 0.5049(25) 1.0720(13) 0.7548(13) 0.071(11) Uani 1 d . .
H41B H 0.4933(25) 1.1019(13) 0.7129(13) 0.080 Uiso 1 d R .
C414 C 0.5062(22) 1.1236(11) 0.8158(16) 0.078(11) Uani 1 d . .
H41C H 0.5002(22) 1.1901(11) 0.8173(16) 0.080 Uiso 1 d R .
C415 C 0.5155(15) 1.0827(11) 0.8748(11) 0.048(7) Uani 1 d . .
H41D H 0.5097(15) 1.1194(11) 0.9168(11) 0.080 Uiso 1 d R .
C416 C 0.5316(16) 0.9887(11) 0.8742(11) 0.056(8) Uani 1 d . .
H41E H 0.5419(16) 0.9605(11) 0.9168(11) 0.080 Uiso 1 d R .
C421 C 0.7069(11) 0.8306(9) 0.8918(9) 0.036(5) Uani 1 d . .
C422 C 0.7760(13) 0.9074(10) 0.8915(11) 0.040(6) Uani 1 d . .
H42A H 0.7496(13) 0.9510(10) 0.8579(11) 0.080 Uiso 1 d R .
C423 C 0.8803(15) 0.9197(11) 0.9405(13) 0.058(8) Uani 1 d . .
H42B H 0.9268(15) 0.9722(11) 0.9404(13) 0.080 Uiso 1 d R .
C424 C 0.9209(12) 0.8579(14) 0.9887(13) 0.061(7) Uani 1 d . .
H42C H 0.9952(12) 0.8662(14) 1.0215(13) 0.080 Uiso 1 d R .
C425 C 0.8518(14) 0.7837(11) 0.9891(12) 0.063(8) Uani 1 d . .
H42D H 0.8772(14) 0.7422(11) 1.0244(12) 0.080 Uiso 1 d R .
C426 C 0.7466(12) 0.7693(10) 0.9396(11) 0.050(7) Uani 1 d . .
H42E H 0.7014(12) 0.7156(10) 0.9391(11) 0.080 Uiso 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
C20 Re1 C10 163.6(7) . . ?
C20 Re1 Re2 89.5(4) . . ?
C10 Re1 Re2 106.7(4) . . ?
C20 Re1 P1 86.5(4) . . ?
C10 Re1 P1 94.0(5) . . ?
Re2 Re1 P1 97.13(9) . . ?
C20 Re1 P3 89.7(5) . . ?
C10 Re1 P3 85.8(5) . . ?
Re2 Re1 P3 97.05(8) . . ?
P1 Re1 P3 165.26(12) . . ?
C20 Re1 Cl1 82.8(4) . . ?
C10 Re1 Cl1 81.2(4) . . ?
Re2 Re1 Cl1 171.74(10) . . ?
P1 Re1 Cl1 79.5(2) . . ?
P3 Re1 Cl1 85.86(15) . . ?
C30 Re2 Re1 90.3(4) . . ?
C30 Re2 Cl2 165.0(3) . . ?
Re1 Re2 Cl2 104.58(9) . . ?
C30 Re2 P4 91.7(4) . . ?
Re1 Re2 P4 96.09(9) . . ?
Cl2 Re2 P4 84.65(11) . . ?
C30 Re2 P2 86.6(5) . . ?
Re1 Re2 P2 97.51(8) . . ?
Cl2 Re2 P2 93.48(12) . . ?
P4 Re2 P2 166.30(12) . . ?
C30 Re2 Cl3 75.4(4) . . ?
Re1 Re2 Cl3 164.83(7) . . ?
Cl2 Re2 Cl3 89.62(11) . . ?
P4 Re2 Cl3 79.68(13) . . ?
P2 Re2 Cl3 86.74(13) . . ?
C111 P1 C121 101.8(6) . . ?
C111 P1 C1B 102.6(8) . . ?
C121 P1 C1B 101.0(8) . . ?
C111 P1 Re1 117.0(6) . . ?
C121 P1 Re1 122.1(7) . . ?
C1B P1 Re1 109.7(4) . . ?
C221 P2 C1B 106.3(5) . . ?
C221 P2 C211 99.7(8) . . ?
C1B P2 C211 103.2(8) . . ?
C221 P2 Re2 122.9(7) . . ?
C1B P2 Re2 104.7(6) . . ?
C211 P2 Re2 118.1(4) . . ?
C321 P3 C3B 100.9(7) . . ?
C321 P3 C311 99.8(10) . . ?
C3B P3 C311 102.9(8) . . ?
C321 P3 Re1 119.1(6) . . ?
C3B P3 Re1 110.2(8) . . ?
C311 P3 Re1 121.1(6) . . ?
C3B P4 C411 106.8(8) . . ?
C3B P4 C421 102.3(8) . . ?
C411 P4 C421 99.6(6) . . ?
C3B P4 Re2 109.4(5) . . ?
C411 P4 Re2 115.2(5) . . ?
C421 P4 Re2 121.9(6) . . ?
C10 N10 C11 163.1(22) . . ?
C20 N20 C21 171.6(23) . . ?
C30 N30 C31 167.8(12) . . ?
N10 C10 Re1 172.0(14) . . ?
C14 C11 C12 118.7(31) . . ?
C14 C11 N10 105.8(19) . . ?
C12 C11 N10 108.3(15) . . ?
C14 C11 C13 109.7(25) . . ?
C12 C11 C13 109.3(25) . . ?
N10 C11 C13 104.0(21) . . ?
N20 C20 Re1 174.9(10) . . ?
C23 C21 N20 108.3(24) . . ?
C23 C21 C22 115.6(20) . . ?
N20 C21 C22 107.5(17) . . ?
C23 C21 C24 109.4(21) . . ?
N20 C21 C24 104.4(14) . . ?
C22 C21 C24 111.0(33) . . ?
N30 C30 Re2 175.1(12) . . ?
N30 C31 C32 109.9(13) . . ?
N30 C31 C34 108.2(11) . . ?
C32 C31 C34 107.5(22) . . ?
N30 C31 C33 107.0(20) . . ?
C32 C31 C33 112.3(15) . . ?
C34 C31 C33 111.9(18) . . ?
C2B C1B P2 125.3(17) . . ?
C2B C1B P1 122.5(11) . . ?
P2 C1B P1 111.8(11) . . ?
C4B C3B P4 126.0(14) . . ?
C4B C3B P3 117.5(18) . . ?
P4 C3B P3 115.3(11) . . ?
C112 C111 C116 118.7(14) . . ?
C112 C111 P1 120.3(11) . . ?
C116 C111 P1 120.7(15) . . ?
C111 C112 C113 124.6(19) . . ?
C112 C113 C114 113.4(25) . . ?
C115 C114 C113 122.1(15) . . ?
C114 C115 C116 120.8(22) . . ?
C111 C116 C115 119.9(25) . . ?
C122 C121 C126 120.0(16) . . ?
C122 C121 P1 122.5(19) . . ?
C126 C121 P1 117.0(15) . . ?
C121 C122 C123 119.9(32) . . ?
C124 C123 C122 119.5(35) . . ?
C125 C124 C123 120.9(19) . . ?
C124 C125 C126 118.6(26) . . ?
C121 C126 C125 120.8(24) . . ?
C212 C211 C216 117.1(21) . . ?
C212 C211 P2 122.7(14) . . ?
C216 C211 P2 120.2(15) . . ?
C213 C212 C211 120.5(17) . . ?
C214 C213 C212 121.5(21) . . ?
C213 C214 C215 119.7(25) . . ?
C216 C215 C214 119.5(20) . . ?
C215 C216 C211 121.6(21) . . ?
C226 C221 C222 119.1(14) . . ?
C226 C221 P2 118.5(10) . . ?
C222 C221 P2 120.9(12) . . ?
C221 C222 C223 121.0(14) . . ?
C224 C223 C222 119.4(17) . . ?
C225 C224 C223 120.4(16) . . ?
C224 C225 C226 120.1(15) . . ?
C221 C226 C225 119.9(16) . . ?
C312 C311 C316 119.7(20) . . ?
C312 C311 P3 122.4(13) . . ?
C316 C311 P3 117.7(15) . . ?
C311 C312 C313 120.6(18) . . ?
C312 C313 C314 119.6(22) . . ?
C315 C314 C313 119.2(24) . . ?
C316 C315 C314 121.2(17) . . ?
C315 C316 C311 119.6(21) . . ?
C326 C321 C322 115.4(20) . . ?
C326 C321 P3 122.7(10) . . ?
C322 C321 P3 121.9(20) . . ?
C323 C322 C321 121.6(26) . . ?
C322 C323 C324 121.7(16) . . ?
C325 C324 C323 118.4(23) . . ?
C324 C325 C326 121.5(24) . . ?
C321 C326 C325 121.1(13) . . ?
C416 C411 C412 120.4(13) . . ?
C416 C411 P4 117.0(13) . . ?
C412 C411 P4 122.1(15) . . ?
C413 C412 C411 116.4(25) . . ?
C414 C413 C412 121.7(23) . . ?
C413 C414 C415 120.8(15) . . ?
C414 C415 C416 120.1(22) . . ?
C415 C416 C411 120.3(20) . . ?
C426 C421 C422 119.2(12) . . ?
C426 C421 P4 123.4(10) . . ?
C422 C421 P4 117.1(12) . . ?
C423 C422 C421 119.2(18) . . ?
C422 C423 C424 121.9(18) . . ?
C423 C424 C425 118.3(12) . . ?
C426 C425 C424 120.7(19) . . ?
C421 C426 C425 120.6(17) . . ?
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 C20 2.054(12) . ?
Re1 C10 2.099(14) . ?
Re1 Re2 2.3451(10) . ?
Re1 P1 2.468(4) . ?
Re1 P3 2.498(4) . ?
Re1 Cl1 2.571(4) . ?
Re2 C30 2.05(2) . ?
Re2 Cl2 2.427(3) . ?
Re2 P4 2.448(4) . ?
Re2 P2 2.477(4) . ?
Re2 Cl3 2.566(3) . ?
P1 C111 1.844(11) . ?
P1 C121 1.880(13) . ?
P1 C1B 1.88(2) . ?
P2 C221 1.837(12) . ?
P2 C1B 1.838(10) . ?
P2 C211 1.84(2) . ?
P3 C321 1.82(2) . ?
P3 C3B 1.838(13) . ?
P3 C311 1.87(2) . ?
P4 C3B 1.82(3) . ?
P4 C411 1.831(12) . ?
P4 C421 1.851(11) . ?
N10 C10 1.16(2) . ?
N10 C11 1.49(2) . ?
N20 C20 1.15(2) . ?
N20 C21 1.47(2) . ?
N30 C30 1.13(2) . ?
N30 C31 1.47(2) . ?
C11 C14 1.47(4) . ?
C11 C12 1.47(5) . ?
C11 C13 1.56(5) . ?
C21 C23 1.46(4) . ?
C21 C22 1.54(6) . ?
C21 C24 1.55(2) . ?
C31 C32 1.51(3) . ?
C31 C34 1.52(2) . ?
C31 C33 1.53(3) . ?
C1B C2B 1.30(4) . ?
C3B C4B 1.36(4) . ?
C111 C112 1.35(3) . ?
C111 C116 1.37(3) . ?
C112 C113 1.39(3) . ?
C113 C114 1.46(6) . ?
C114 C115 1.31(6) . ?
C115 C116 1.39(3) . ?
C121 C122 1.32(4) . ?
C121 C126 1.39(4) . ?
C122 C123 1.42(3) . ?
C123 C124 1.38(6) . ?
C124 C125 1.34(5) . ?
C125 C126 1.40(2) . ?
C211 C212 1.39(3) . ?
C211 C216 1.41(3) . ?
C212 C213 1.38(5) . ?
C213 C214 1.34(4) . ?
C214 C215 1.40(4) . ?
C215 C216 1.36(5) . ?
C221 C226 1.38(2) . ?
C221 C222 1.39(3) . ?
C222 C223 1.39(3) . ?
C223 C224 1.38(3) . ?
C224 C225 1.37(3) . ?
C225 C226 1.41(3) . ?
C311 C312 1.34(3) . ?
C311 C316 1.40(3) . ?
C312 C313 1.38(4) . ?
C313 C314 1.39(4) . ?
C314 C315 1.36(4) . ?
C315 C316 1.35(4) . ?
C321 C326 1.39(4) . ?
C321 C322 1.43(2) . ?
C322 C323 1.36(4) . ?
C323 C324 1.37(6) . ?
C324 C325 1.36(4) . ?
C325 C326 1.40(3) . ?
C411 C416 1.37(3) . ?
C411 C412 1.41(4) . ?
C412 C413 1.41(3) . ?
C413 C414 1.34(4) . ?
C414 C415 1.36(5) . ?
C415 C416 1.37(3) . ?
C421 C426 1.36(3) . ?
C421 C422 1.41(2) . ?
C422 C423 1.37(2) . ?
C423 C424 1.37(4) . ?
C424 C425 1.39(3) . ?
C425 C426 1.38(2) . ?
