#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:42:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179803 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/99/7009901.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_7009901
loop_
_publ_author_name
'da Silva, Ana C.'
'Piotrowski, Holger'
'Mayer, Peter'
'Polborn, Kurt'
'Severin, Kay'
_publ_section_title
;
 Heterometallic bromo-bridged complexes with a Re(CO)3 fragment
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2960
_journal_paper_doi               10.1039/b004262p
_journal_year                    2000
_chemical_compound_source
;

;
_chemical_formula_moiety         '3(C O), Re, Br3, Ru, C12 H18'
_chemical_formula_sum            'C15 H18 Br3 O3 Re Ru'
_chemical_formula_weight         773.29
_chemical_name_common            (CO)3Re(BR3)Ru(C12H18)
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_block_code                Re_Ru_Br_CO_C12H18_e093_Beck
_audit_creation_date             15-Apr-00
_audit_creation_method           'form98_1/compatible with shelxl97-2'
_cell_angle_alpha                111.142(11)
_cell_angle_beta                 91.800(12)
_cell_angle_gamma                96.043(12)
_cell_formula_units_Z            2
_cell_length_a                   8.9917(9)
_cell_length_b                   10.5637(11)
_cell_length_c                   10.9076(11)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    200(3)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.2
_cell_volume                     958.26(19)
_computing_cell_refinement       'Stoe IPDS software (Darmstadt, Germany)'
_computing_data_collection       'Stoe IPDS software (Darmstadt, Germany)'
_computing_data_reduction        'Stoe IPDS software (Darmstadt, Germany)'
_computing_molecular_graphics
;ORTEP (M. N. Burnett, C. K. Johnson, ORTEP-III: Oak Ridge Thermal Ellipsoid
 Plot Program for Crystal Structure Illustrations, Oak Ridge National
 Laboratory Report ORNL-6895, 1996). Windows version (L. J. Farrugia, Univ.
 Glasgow) used --- SCHAKAL (E. Keller, University of  Freiburg (Breisgau),
 Germany, 1995).
;
_computing_publication_material
;PLATON (A. L. Spek, Acta Crystallogr, Sect. A, 1990, 46, C34, 1995 version).
--- T.B.Cohen, Pure Appl. Chem. 1996,68,2339-2359 (atomic masses).
;
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick. University of Göttingen, 97-2 version)'
_computing_structure_solution
;
SIR97 (Cascarano et al.,Acta Crystallogr., Sect A, 1996, C79)
;
_diffrn_ambient_temperature      200(3)
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device       'image-plate area detector'
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detection'
_diffrn_radiation_collimation    '0.5 mm collimator'
_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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8528
_diffrn_reflns_theta_full        27.85
_diffrn_reflns_theta_max         27.85
_diffrn_reflns_theta_min         2.08
_diffrn_source_current           50_mA
_diffrn_source_power             2.75_kW
_diffrn_source_type              'Spellman DF4 Series'
_diffrn_source_voltage           55_kV
_exptl_absorpt_coefficient_mu    13.362
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.1027
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRed, rev. 1.09, Stoe (Darmstadt, Germany)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.6801(5)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.956
_refine_diff_density_min         -1.626
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         4211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0829
_reflns_number_gt                3564
_reflns_number_total             4211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b004262p.txt
_cod_data_source_block           e093
_cod_original_cell_volume        958.26(17)
_cod_database_code               7009901
#BEGIN Tags that were not found in dictionaries:
_kl_diffrn_detector_area_phi_start 0.0
_kl_diffrn_detector_area_phi_end 185.0
_kl_diffrn_detector_area_phi_incr 1.2
_kl_diffrn_detector_area_expos_time 2.00_min
_kl_diffrn_detector_area_plate_dist 60.0_mm
_kl_diffrn_detector_area_eff_mos_spread 0.010
_kl_diffrn_detector_area_profile_funct dynamic
_kl_diffrn_detector_area_profile_min 11
_kl_diffrn_detector_area_profile_max 27
_kl_archive_shelxl_comment       'release 97-2'
_kl_archive_shelxl_res
;
TITL  e093 in P -1
CELL  0.71073   8.9917  10.5637  10.9076  111.142   91.800   96.043
ZERR      2.0   0.0009   0.0011   0.0011    0.011    0.012    0.012
LATT  1
SFAC    C   H   O   BR  RU  RE
UNIT    30  36   6   6   2   2
L.S.      14
FMAP      2
PLAN     -25
TEMP -73
ACTA
BOND $H
CONF
WGHT    0.048200
FVAR       0.31039
RE    6    0.844660    0.207954    0.295975    11.00000    0.01952    0.01581 =
         0.01961    0.00807    0.00293    0.00300
RU    5    0.620930   -0.097244    0.218347    11.00000    0.01674    0.01407 =
         0.01426    0.00779    0.00283    0.00422
BR1   4    0.552465    0.146983    0.283313    11.00000    0.02209    0.02221 =
         0.03951    0.01353    0.00598    0.00823
BR2   4    0.804113   -0.012853    0.080472    11.00000    0.03463    0.02560 =
         0.02313    0.01010    0.00832    0.00192
BR3   4    0.829626    0.021272    0.401727    11.00000    0.03010    0.02804 =
         0.02621    0.01521   -0.00153    0.00180
C1    1    0.841624    0.339926    0.213163    11.00000    0.02218    0.01897 =
         0.02507    0.00095    0.00196    0.00124
O1    3    0.839760    0.419200    0.167612    11.00000    0.04273    0.03312 =
         0.04666    0.02535    0.00456    0.00530
C2    1    1.058064    0.223782    0.295098    11.00000    0.02799    0.02277 =
         0.02121    0.01178    0.00199    0.00709
O2    3    1.184501    0.232187    0.295050    11.00000    0.02550    0.04673 =
         0.04788    0.02331    0.00439    0.00713
C3    1    0.859783    0.351707    0.464033    11.00000    0.03053    0.01504 =
         0.02374    0.00589    0.00235    0.00045
O3    3    0.868813    0.435663    0.565072    11.00000    0.05802    0.03040 =
         0.03293    0.00080    0.01122   -0.00108
C11   1    0.589826   -0.263729    0.291930    11.00000    0.02096    0.01980 =
         0.02058    0.01658    0.00184    0.00272
C111  1    0.671145   -0.279576    0.406324    11.00000    0.03046    0.02734 =
         0.02335    0.01593    0.00030    0.00476
AFIX  23
H11A  2    0.666174   -0.198340    0.487121    11.00000   -1.20000
H11B  2    0.777933   -0.287691    0.389494    11.00000   -1.20000
AFIX   0
C211  1    0.597385   -0.408896    0.425081    11.00000    0.04132    0.03025 =
         0.03890    0.02557    0.00646    0.00774
AFIX 137
H21A  2    0.489316   -0.405091    0.431044    11.00000   -1.50000
H21B  2    0.641232   -0.413978    0.506321    11.00000   -1.50000
H21C  2    0.614625   -0.489988    0.349822    11.00000   -1.50000
AFIX   0
C21   1    0.458850   -0.196543    0.309602    11.00000    0.02236    0.01960 =
         0.01856    0.00797    0.00525    0.00417
AFIX  43
H21   2    0.421128   -0.163694    0.394318    11.00000   -1.20000
AFIX   0
C31   1    0.384103   -0.178070    0.202483    11.00000    0.01750    0.01324 =
         0.02364    0.00576    0.00271   -0.00061
C131  1    0.244627   -0.105887    0.222348    11.00000    0.02245    0.02781 =
         0.03422    0.01551    0.00576    0.01096
AFIX  23
H13A  2    0.238153   -0.056972    0.160538    11.00000   -1.20000
H13B  2    0.249024   -0.038105    0.313455    11.00000   -1.20000
AFIX   0
C231  1    0.107400   -0.212600    0.197311    11.00000    0.01835    0.04516 =
         0.05910    0.01362    0.00412    0.00552
AFIX 137
H23A  2    0.110429   -0.285364    0.111104    11.00000   -1.50000
H23B  2    0.016074   -0.169188    0.198525    11.00000   -1.50000
H23C  2    0.107628   -0.251732    0.266238    11.00000   -1.50000
AFIX   0
C41   1    0.441537   -0.224987    0.076733    11.00000    0.02037    0.02070 =
         0.01890    0.00785   -0.00106   -0.00343
AFIX  43
H41   2    0.394112   -0.208677    0.005720    11.00000   -1.20000
AFIX   0
C51   1    0.570537   -0.296846    0.055565    11.00000    0.02509    0.01598 =
         0.01905    0.00760    0.00639    0.00201
C151  1    0.623885   -0.348819   -0.080525    11.00000    0.03739    0.02807 =
         0.01505    0.00441    0.00396    0.00229
AFIX  23
H15A  2    0.632867   -0.272721   -0.113589    11.00000   -1.20000
H15B  2    0.546064   -0.420590   -0.138649    11.00000   -1.20000
AFIX   0
C251  1    0.770396   -0.406653   -0.093229    11.00000    0.05027    0.03972 =
         0.03213    0.01472    0.01705    0.02452
AFIX 137
H25A  2    0.849760   -0.335856   -0.039008    11.00000   -1.50000
H25B  2    0.794429   -0.437902   -0.185642    11.00000   -1.50000
H25C  2    0.762766   -0.484003   -0.063342    11.00000   -1.50000
AFIX   0
C61   1    0.642501   -0.313864    0.164275    11.00000    0.02510    0.01038 =
         0.02365    0.00809    0.00420    0.00305
AFIX  43
H61   2    0.728934   -0.360360    0.151527    11.00000   -1.20000
HKLF      4
END
;
_kl_archive_schakal_comment      'release 99 for Win32 systems'
#END Tags that were not found in dictionaries
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
Re Re 0.84466(2) 0.20795(2) 0.29598(3) 0.01778(8) Uani 1 1 d . . .
Ru Ru 0.62093(5) -0.09724(5) 0.21835(5) 0.01408(11) Uani 1 1 d . . .
Br1 Br 0.55246(6) 0.14698(7) 0.28331(8) 0.02681(16) Uani 1 1 d . . .
Br2 Br 0.80411(7) -0.01285(7) 0.08047(7) 0.02746(15) Uani 1 1 d . . .
Br3 Br 0.82963(7) 0.02127(7) 0.40173(7) 0.02687(15) Uani 1 1 d . . .
C1 C 0.8416(7) 0.3399(7) 0.2132(7) 0.0242(14) Uani 1 1 d . . .
O1 O 0.8398(6) 0.4192(6) 0.1676(6) 0.0378(13) Uani 1 1 d . . .
C2 C 1.0581(7) 0.2238(7) 0.2951(7) 0.0226(13) Uani 1 1 d . . .
O2 O 1.1845(5) 0.2322(6) 0.2950(6) 0.0381(13) Uani 1 1 d . . .
C3 C 0.8598(7) 0.3517(7) 0.4640(7) 0.0236(14) Uani 1 1 d . . .
O3 O 0.8688(7) 0.4357(6) 0.5651(6) 0.0438(14) Uani 1 1 d . . .
C11 C 0.5898(6) -0.2637(6) 0.2919(7) 0.0179(12) Uani 1 1 d . . .
C111 C 0.6711(7) -0.2796(7) 0.4063(7) 0.0251(14) Uani 1 1 d . . .
H11A H 0.6662 -0.1983 0.4871 0.030 Uiso 1 1 calc R . .
H11B H 0.7779 -0.2877 0.3895 0.030 Uiso 1 1 calc R . .
C211 C 0.5974(8) -0.4089(8) 0.4251(9) 0.0329(17) Uani 1 1 d . . .
H21A H 0.4893 -0.4051 0.4310 0.049 Uiso 1 1 calc R . .
H21B H 0.6412 -0.4140 0.5063 0.049 Uiso 1 1 calc R . .
H21C H 0.6146 -0.4900 0.3498 0.049 Uiso 1 1 calc R . .
C21 C 0.4589(6) -0.1965(6) 0.3096(7) 0.0197(13) Uani 1 1 d . . .
H21 H 0.4211 -0.1637 0.3943 0.024 Uiso 1 1 calc R . .
C31 C 0.3841(6) -0.1781(6) 0.2025(7) 0.0186(12) Uani 1 1 d . . .
C131 C 0.2446(7) -0.1059(7) 0.2223(8) 0.0263(15) Uani 1 1 d . . .
H13A H 0.2382 -0.0570 0.1605 0.032 Uiso 1 1 calc R . .
H13B H 0.2490 -0.0381 0.3135 0.032 Uiso 1 1 calc R . .
C231 C 0.1074(7) -0.2126(9) 0.1973(10) 0.042(2) Uani 1 1 d . . .
H23A H 0.1104 -0.2854 0.1111 0.063 Uiso 1 1 calc R . .
H23B H 0.0161 -0.1692 0.1985 0.063 Uiso 1 1 calc R . .
H23C H 0.1076 -0.2517 0.2662 0.063 Uiso 1 1 calc R . .
C41 C 0.4415(6) -0.2250(6) 0.0767(7) 0.0203(13) Uani 1 1 d . . .
H41 H 0.3941 -0.2087 0.0057 0.024 Uiso 1 1 calc R . .
C51 C 0.5705(6) -0.2968(6) 0.0556(7) 0.0196(13) Uani 1 1 d . . .
C151 C 0.6239(8) -0.3488(8) -0.0805(7) 0.0279(15) Uani 1 1 d . . .
H15A H 0.6329 -0.2727 -0.1136 0.033 Uiso 1 1 calc R . .
H15B H 0.5461 -0.4206 -0.1386 0.033 Uiso 1 1 calc R . .
C251 C 0.7704(9) -0.4067(9) -0.0932(8) 0.0385(19) Uani 1 1 d . . .
H25A H 0.8498 -0.3359 -0.0390 0.058 Uiso 1 1 calc R . .
H25B H 0.7944 -0.4379 -0.1856 0.058 Uiso 1 1 calc R . .
H25C H 0.7628 -0.4840 -0.0633 0.058 Uiso 1 1 calc R . .
C61 C 0.6425(6) -0.3139(6) 0.1643(7) 0.0191(13) Uani 1 1 d . . .
H61 H 0.7289 -0.3604 0.1515 0.023 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0560
-1 0 0 0.0960
-2 1 -2 0.1890
0 1 0 0.0120
0 -1 0 0.0080
0 0 1 0.2000
0 0 -1 0.2600
-2 -2 3 0.1660
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
C3 Re C2 90.4(3) . . ?
C3 Re C1 89.7(3) . . ?
C2 Re C1 89.7(3) . . ?
C3 Re Br3 92.00(19) . . ?
C2 Re Br3 93.97(18) . . ?
C1 Re Br3 175.99(19) . . ?
C3 Re Br1 95.81(18) . . ?
C2 Re Br1 171.5(2) . . ?
C1 Re Br1 96.08(18) . . ?
Br3 Re Br1 80.14(2) . . ?
C3 Re Br2 171.74(18) . . ?
C2 Re Br2 93.6(2) . . ?
C1 Re Br2 97.5(2) . . ?
Br3 Re Br2 80.53(2) . . ?
Br1 Re Br2 79.51(3) . . ?
C41 Ru C21 68.6(2) . . ?
C41 Ru C11 81.7(2) . . ?
C21 Ru C11 38.1(2) . . ?
C41 Ru C61 68.3(2) . . ?
C21 Ru C61 68.1(2) . . ?
C11 Ru C61 37.9(2) . . ?
C41 Ru C31 37.9(2) . . ?
C21 Ru C31 37.8(2) . . ?
C11 Ru C31 68.7(2) . . ?
C61 Ru C31 80.5(2) . . ?
C41 Ru C51 38.3(2) . . ?
C21 Ru C51 81.0(2) . . ?
C11 Ru C51 68.7(2) . . ?
C61 Ru C51 37.5(2) . . ?
C31 Ru C51 68.6(2) . . ?
C41 Ru Br3 170.22(17) . . ?
C21 Ru Br3 103.68(18) . . ?
C11 Ru Br3 88.56(17) . . ?
C61 Ru Br3 103.63(18) . . ?
C31 Ru Br3 137.45(18) . . ?
C51 Ru Br3 136.79(16) . . ?
C41 Ru Br1 105.07(17) . . ?
C21 Ru Br1 104.33(16) . . ?
C11 Ru Br1 137.36(17) . . ?
C61 Ru Br1 171.19(15) . . ?
C31 Ru Br1 90.70(15) . . ?
C51 Ru Br1 139.03(17) . . ?
Br3 Ru Br1 82.30(3) . . ?
C41 Ru Br2 104.41(16) . . ?
C21 Ru Br2 171.51(18) . . ?
C11 Ru Br2 138.28(15) . . ?
C61 Ru Br2 105.21(15) . . ?
C31 Ru Br2 137.86(18) . . ?
C51 Ru Br2 90.51(14) . . ?
Br3 Ru Br2 82.77(3) . . ?
Br1 Ru Br2 81.82(3) . . ?
Ru Br1 Re 82.50(2) . . ?
Ru Br2 Re 82.43(3) . . ?
Ru Br3 Re 82.84(2) . . ?
O1 C1 Re 178.4(6) . . ?
O2 C2 Re 179.3(6) . . ?
O3 C3 Re 178.8(6) . . ?
C61 C11 C21 118.6(6) . . ?
C61 C11 C111 120.8(5) . . ?
C21 C11 C111 120.6(6) . . ?
C61 C11 Ru 71.1(3) . . ?
C21 C11 Ru 70.9(3) . . ?
C111 C11 Ru 129.1(5) . . ?
C11 C111 C211 108.8(6) . . ?
C11 C111 H11A 109.9 . . ?
C211 C111 H11A 109.9 . . ?
C11 C111 H11B 109.9 . . ?
C211 C111 H11B 109.9 . . ?
H11A C111 H11B 108.3 . . ?
C111 C211 H21A 109.5 . . ?
C111 C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
C111 C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C31 C21 C11 120.7(6) . . ?
C31 C21 Ru 71.5(3) . . ?
C11 C21 Ru 71.0(3) . . ?
C31 C21 H21 119.6 . . ?
C11 C21 H21 119.6 . . ?
Ru C21 H21 130.5 . . ?
C21 C31 C41 119.7(5) . . ?
C21 C31 C131 120.3(6) . . ?
C41 C31 C131 119.9(6) . . ?
C21 C31 Ru 70.7(3) . . ?
C41 C31 Ru 70.2(3) . . ?
C131 C31 Ru 130.7(4) . . ?
C31 C131 C231 108.6(6) . . ?
C31 C131 H13A 110.0 . . ?
C231 C131 H13A 110.0 . . ?
C31 C131 H13B 110.0 . . ?
C231 C131 H13B 110.0 . . ?
H13A C131 H13B 108.3 . . ?
C131 C231 H23A 109.5 . . ?
C131 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C131 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
C31 C41 C51 120.6(6) . . ?
C31 C41 Ru 71.8(4) . . ?
C51 C41 Ru 72.3(4) . . ?
C31 C41 H41 119.7 . . ?
C51 C41 H41 119.7 . . ?
Ru C41 H41 128.5 . . ?
C61 C51 C41 118.3(6) . . ?
C61 C51 C151 123.1(6) . . ?
C41 C51 C151 118.6(6) . . ?
C61 C51 Ru 70.3(4) . . ?
C41 C51 Ru 69.5(4) . . ?
C151 C51 Ru 131.3(4) . . ?
C51 C151 C251 116.1(6) . . ?
C51 C151 H15A 108.3 . . ?
C251 C151 H15A 108.3 . . ?
C51 C151 H15B 108.3 . . ?
C251 C151 H15B 108.3 . . ?
H15A C151 H15B 107.4 . . ?
C151 C251 H25A 109.5 . . ?
C151 C251 H25B 109.5 . . ?
H25A C251 H25B 109.5 . . ?
C151 C251 H25C 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25B C251 H25C 109.5 . . ?
C51 C61 C11 122.0(5) . . ?
C51 C61 Ru 72.1(4) . . ?
C11 C61 Ru 71.0(3) . . ?
C51 C61 H61 119.0 . . ?
C11 C61 H61 119.0 . . ?
Ru C61 H61 130.7 . . ?
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
Re C3 1.902(7) . ?
Re C2 1.909(6) . ?
Re C1 1.917(7) . ?
Re Br3 2.6139(7) . ?
Re Br1 2.6256(7) . ?
Re Br2 2.6289(9) . ?
Ru C41 2.166(6) . ?
Ru C21 2.177(6) . ?
Ru C11 2.178(5) . ?
Ru C61 2.179(6) . ?
Ru C31 2.187(5) . ?
Ru C51 2.203(7) . ?
Ru Br3 2.5598(10) . ?
Ru Br1 2.5652(8) . ?
Ru Br2 2.5657(8) . ?
C1 O1 1.118(8) . ?
C2 O2 1.131(7) . ?
C3 O3 1.132(9) . ?
C11 C61 1.416(9) . ?
C11 C21 1.421(8) . ?
C11 C111 1.496(9) . ?
C111 C211 1.539(9) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C21 C31 1.413(9) . ?
C21 H21 0.9500 . ?
C31 C41 1.415(9) . ?
C31 C131 1.517(8) . ?
C131 C231 1.527(10) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C231 H23A 0.9800 . ?
C231 H23B 0.9800 . ?
C231 H23C 0.9800 . ?
C41 C51 1.432(8) . ?
C41 H41 0.9500 . ?
C51 C61 1.410(9) . ?
C51 C151 1.499(9) . ?
C151 C251 1.499(10) . ?
C151 H15A 0.9900 . ?
C151 H15B 0.9900 . ?
C251 H25A 0.9800 . ?
C251 H25B 0.9800 . ?
C251 H25C 0.9800 . ?
C61 H61 0.9500 . ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Re Ru 3.4229 . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ?
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
C41 Ru Br1 Re -145.20(16) . . . . ?
C21 Ru Br1 Re 143.58(18) . . . . ?
C11 Ru Br1 Re 120.8(2) . . . . ?
C61 Ru Br1 Re 174.2(12) . . . . ?
C31 Ru Br1 Re 179.25(18) . . . . ?
C51 Ru Br1 Re -123.7(2) . . . . ?
Br3 Ru Br1 Re 41.36(2) . . . . ?
Br2 Ru Br1 Re -42.39(2) . . . . ?
C3 Re Br1 Ru -131.6(2) . . . . ?
C2 Re Br1 Ru 5.7(14) . . . . ?
C1 Re Br1 Ru 138.1(2) . . . . ?
Br3 Re Br1 Ru -40.61(2) . . . . ?
Br2 Re Br1 Ru 41.48(2) . . . . ?
C41 Ru Br2 Re 145.88(17) . . . . ?
C21 Ru Br2 Re 179.3(11) . . . . ?
C11 Ru Br2 Re -120.5(3) . . . . ?
C61 Ru Br2 Re -143.10(18) . . . . ?
C31 Ru Br2 Re 124.3(2) . . . . ?
C51 Ru Br2 Re -178.07(16) . . . . ?
Br3 Ru Br2 Re -40.88(2) . . . . ?
Br1 Ru Br2 Re 42.33(2) . . . . ?
C3 Re Br2 Ru 14.6(14) . . . . ?
C2 Re Br2 Ru 133.57(19) . . . . ?
C1 Re Br2 Ru -136.30(18) . . . . ?
Br3 Re Br2 Ru 40.14(2) . . . . ?
Br1 Re Br2 Ru -41.48(2) . . . . ?
C41 Ru Br3 Re 178.9(9) . . . . ?
C21 Ru Br3 Re -144.50(16) . . . . ?
C11 Ru Br3 Re -179.78(15) . . . . ?
C61 Ru Br3 Re 145.09(16) . . . . ?
C31 Ru Br3 Re -124.1(2) . . . . ?
C51 Ru Br3 Re 124.1(2) . . . . ?
Br1 Ru Br3 Re -41.55(2) . . . . ?
Br2 Ru Br3 Re 41.12(2) . . . . ?
C3 Re Br3 Ru 136.23(19) . . . . ?
C2 Re Br3 Ru -133.2(2) . . . . ?
C1 Re Br3 Ru 21(3) . . . . ?
Br1 Re Br3 Ru 40.68(2) . . . . ?
Br2 Re Br3 Ru -40.21(2) . . . . ?
C3 Re C1 O1 -6(20) . . . . ?
C2 Re C1 O1 -96(20) . . . . ?
Br3 Re C1 O1 109(20) . . . . ?
Br1 Re C1 O1 90(20) . . . . ?
Br2 Re C1 O1 170(20) . . . . ?
C3 Re C2 O2 95(71) . . . . ?
C1 Re C2 O2 -176(100) . . . . ?
Br3 Re C2 O2 3(71) . . . . ?
Br1 Re C2 O2 -43(72) . . . . ?
Br2 Re C2 O2 -78(71) . . . . ?
C2 Re C3 O3 -91(28) . . . . ?
C1 Re C3 O3 180(100) . . . . ?
Br3 Re C3 O3 3(28) . . . . ?
Br1 Re C3 O3 84(28) . . . . ?
Br2 Re C3 O3 29(29) . . . . ?
C41 Ru C11 C61 65.2(4) . . . . ?
C21 Ru C11 C61 130.9(6) . . . . ?
C31 Ru C11 C61 102.3(4) . . . . ?
C51 Ru C11 C61 27.9(4) . . . . ?
Br3 Ru C11 C61 -114.6(3) . . . . ?
Br1 Ru C11 C61 168.4(3) . . . . ?
Br2 Ru C11 C61 -37.1(5) . . . . ?
C41 Ru C11 C21 -65.7(4) . . . . ?
C61 Ru C11 C21 -130.9(6) . . . . ?
C31 Ru C11 C21 -28.6(4) . . . . ?
C51 Ru C11 C21 -103.0(4) . . . . ?
Br3 Ru C11 C21 114.5(4) . . . . ?
Br1 Ru C11 C21 37.5(5) . . . . ?
Br2 Ru C11 C21 -168.0(3) . . . . ?
C41 Ru C11 C111 -180.0(6) . . . . ?
C21 Ru C11 C111 -114.3(7) . . . . ?
C61 Ru C11 C111 114.8(7) . . . . ?
C31 Ru C11 C111 -143.0(6) . . . . ?
C51 Ru C11 C111 142.6(6) . . . . ?
Br3 Ru C11 C111 0.2(5) . . . . ?
Br1 Ru C11 C111 -76.8(6) . . . . ?
Br2 Ru C11 C111 77.7(6) . . . . ?
C61 C11 C111 C211 -95.3(7) . . . . ?
C21 C11 C111 C211 85.4(7) . . . . ?
Ru C11 C111 C211 174.8(4) . . . . ?
C61 C11 C21 C31 -1.1(9) . . . . ?
C111 C11 C21 C31 178.3(6) . . . . ?
Ru C11 C21 C31 53.5(5) . . . . ?
C61 C11 C21 Ru -54.5(5) . . . . ?
C111 C11 C21 Ru 124.8(6) . . . . ?
C41 Ru C21 C31 -28.8(4) . . . . ?
C11 Ru C21 C31 -133.2(6) . . . . ?
C61 Ru C21 C31 -103.2(4) . . . . ?
C51 Ru C21 C31 -66.5(4) . . . . ?
Br3 Ru C21 C31 157.4(3) . . . . ?
Br1 Ru C21 C31 72.0(4) . . . . ?
Br2 Ru C21 C31 -63.8(12) . . . . ?
C41 Ru C21 C11 104.4(4) . . . . ?
C61 Ru C21 C11 30.0(4) . . . . ?
C31 Ru C21 C11 133.2(6) . . . . ?
C51 Ru C21 C11 66.8(4) . . . . ?
Br3 Ru C21 C11 -69.4(4) . . . . ?
Br1 Ru C21 C11 -154.8(3) . . . . ?
Br2 Ru C21 C11 69.4(12) . . . . ?
C11 C21 C31 C41 -1.0(9) . . . . ?
Ru C21 C31 C41 52.3(5) . . . . ?
C11 C21 C31 C131 -179.8(5) . . . . ?
Ru C21 C31 C131 -126.6(5) . . . . ?
C11 C21 C31 Ru -53.3(5) . . . . ?
C41 Ru C31 C21 133.1(5) . . . . ?
C11 Ru C31 C21 28.8(4) . . . . ?
C61 Ru C31 C21 66.4(4) . . . . ?
C51 Ru C31 C21 103.4(4) . . . . ?
Br3 Ru C31 C21 -33.5(5) . . . . ?
Br1 Ru C31 C21 -112.8(3) . . . . ?
Br2 Ru C31 C21 168.6(3) . . . . ?
C21 Ru C31 C41 -133.1(5) . . . . ?
C11 Ru C31 C41 -104.3(4) . . . . ?
C61 Ru C31 C41 -66.7(4) . . . . ?
C51 Ru C31 C41 -29.7(4) . . . . ?
Br3 Ru C31 C41 -166.6(3) . . . . ?
Br1 Ru C31 C41 114.0(3) . . . . ?
Br2 Ru C31 C41 35.5(4) . . . . ?
C41 Ru C31 C131 -113.0(8) . . . . ?
C21 Ru C31 C131 113.9(8) . . . . ?
C11 Ru C31 C131 142.7(7) . . . . ?
C61 Ru C31 C131 -179.7(7) . . . . ?
C51 Ru C31 C131 -142.7(7) . . . . ?
Br3 Ru C31 C131 80.4(7) . . . . ?
Br1 Ru C31 C131 1.0(6) . . . . ?
Br2 Ru C31 C131 -77.5(7) . . . . ?
C21 C31 C131 C231 -90.6(8) . . . . ?
C41 C31 C131 C231 90.6(7) . . . . ?
Ru C31 C131 C231 179.5(5) . . . . ?
C21 C31 C41 C51 3.0(9) . . . . ?
C131 C31 C41 C51 -178.2(5) . . . . ?
Ru C31 C41 C51 55.5(5) . . . . ?
C21 C31 C41 Ru -52.5(5) . . . . ?
C131 C31 C41 Ru 126.3(5) . . . . ?
C21 Ru C41 C31 28.7(3) . . . . ?
C11 Ru C41 C31 65.9(4) . . . . ?
C61 Ru C41 C31 102.8(4) . . . . ?
C51 Ru C41 C31 131.8(5) . . . . ?
Br3 Ru C41 C31 67.2(11) . . . . ?
Br1 Ru C41 C31 -71.0(4) . . . . ?
Br2 Ru C41 C31 -156.3(3) . . . . ?
C21 Ru C41 C51 -103.1(4) . . . . ?
C11 Ru C41 C51 -66.0(4) . . . . ?
C61 Ru C41 C51 -29.0(3) . . . . ?
C31 Ru C41 C51 -131.8(5) . . . . ?
Br3 Ru C41 C51 -64.7(10) . . . . ?
Br1 Ru C41 C51 157.1(3) . . . . ?
Br2 Ru C41 C51 71.9(3) . . . . ?
C31 C41 C51 C61 -2.9(9) . . . . ?
Ru C41 C51 C61 52.4(5) . . . . ?
C31 C41 C51 C151 177.9(6) . . . . ?
Ru C41 C51 C151 -126.8(6) . . . . ?
C31 C41 C51 Ru -55.3(5) . . . . ?
C41 Ru C51 C61 -132.2(5) . . . . ?
C21 Ru C51 C61 -65.6(3) . . . . ?
C11 Ru C51 C61 -28.1(3) . . . . ?
C31 Ru C51 C61 -102.7(4) . . . . ?
Br3 Ru C51 C61 34.8(4) . . . . ?
Br1 Ru C51 C61 -167.2(2) . . . . ?
Br2 Ru C51 C61 114.8(3) . . . . ?
C21 Ru C51 C41 66.6(4) . . . . ?
C11 Ru C51 C41 104.1(4) . . . . ?
C61 Ru C51 C41 132.2(5) . . . . ?
C31 Ru C51 C41 29.5(3) . . . . ?
Br3 Ru C51 C41 167.0(3) . . . . ?
Br1 Ru C51 C41 -34.9(4) . . . . ?
Br2 Ru C51 C41 -113.0(3) . . . . ?
C41 Ru C51 C151 110.5(7) . . . . ?
C21 Ru C51 C151 177.1(6) . . . . ?
C11 Ru C51 C151 -145.4(7) . . . . ?
C61 Ru C51 C151 -117.2(7) . . . . ?
C31 Ru C51 C151 140.0(7) . . . . ?
Br3 Ru C51 C151 -82.4(7) . . . . ?
Br1 Ru C51 C151 75.6(6) . . . . ?
Br2 Ru C51 C151 -2.5(6) . . . . ?
C61 C51 C151 C251 -7.0(10) . . . . ?
C41 C51 C151 C251 172.2(6) . . . . ?
Ru C51 C151 C251 85.2(8) . . . . ?
C41 C51 C61 C11 0.8(9) . . . . ?
C151 C51 C61 C11 180.0(6) . . . . ?
Ru C51 C61 C11 52.8(5) . . . . ?
C41 C51 C61 Ru -52.0(5) . . . . ?
C151 C51 C61 Ru 127.2(6) . . . . ?
C21 C11 C61 C51 1.2(9) . . . . ?
C111 C11 C61 C51 -178.1(6) . . . . ?
Ru C11 C61 C51 -53.3(5) . . . . ?
C21 C11 C61 Ru 54.5(5) . . . . ?
C111 C11 C61 Ru -124.8(6) . . . . ?
C41 Ru C61 C51 29.6(3) . . . . ?
C21 Ru C61 C51 104.2(4) . . . . ?
C11 Ru C61 C51 134.4(5) . . . . ?
C31 Ru C61 C51 67.0(3) . . . . ?
Br3 Ru C61 C51 -156.3(3) . . . . ?
Br1 Ru C61 C51 72.1(13) . . . . ?
Br2 Ru C61 C51 -70.2(3) . . . . ?
C41 Ru C61 C11 -104.8(4) . . . . ?
C21 Ru C61 C11 -30.2(3) . . . . ?
C31 Ru C61 C11 -67.4(4) . . . . ?
C51 Ru C61 C11 -134.4(5) . . . . ?
Br3 Ru C61 C11 69.3(3) . . . . ?
Br1 Ru C61 C11 -62.3(13) . . . . ?
Br2 Ru C61 C11 155.4(3) . . . . ?
