#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/38/4083896.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_4083896
loop_
_publ_author_name
'Marqués-González, Santiago'
'Parthey, Matthias'
'Yufit, Dmitry S.'
'Howard, Judith A. K.'
'Kaupp, Martin'
'Low, Paul J.'
_publ_section_title
;
 Combined Spectroscopic and Quantum Chemical Study of [trans-Ru(C≡
 CC6H4R1-4)2(dppe)2]n+and [trans-Ru(C≡CC6H4R1-4)(C≡
 CC6H4R2-4)(dppe)2]n+(n= 0, 1) Complexes: Interpretations beyond the
 Lowest Energy Conformer Paradigm
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4947
_journal_paper_doi               10.1021/om500265s
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C80 H74 Br0.1 P4 Ru, 4(C H Cl3)'
_chemical_formula_sum            'C84 H78 Br0.1 Cl12 P4 Ru'
_chemical_formula_weight         1745.80
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2011-09-06
_audit_creation_method
;
  Olex2 1.1-beta
  (compiled 2011.08.21 svn.r1945, GUI svn.r3824)
;
_cell_angle_alpha                94.8960(10)
_cell_angle_beta                 105.1080(10)
_cell_angle_gamma                103.0040(10)
_cell_formula_units_Z            1
_cell_length_a                   10.8015(4)
_cell_length_b                   12.4654(4)
_cell_length_c                   16.4565(6)
_cell_measurement_reflns_used    6666
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      30.82
_cell_measurement_theta_min      2.28
_cell_volume                     2059.77(13)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35554
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         29.50
_diffrn_reflns_theta_min         1.30
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           10.0
_diffrn_source_power             0.3
_diffrn_source_target            Mo
_diffrn_source_voltage           30.0
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
"SADABS-2006/1 (Bruker,2006) was used for absorption correction.
R(int) was 0.0964 before and 0.0274 after correction.
The Ratio of minimum to maximum transmission is 0.5268.
The λ/2 correction factor is 0.00.
{Info from Q:\Struc\11S\11srv173\sad.abs}
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             894
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.404
_refine_diff_density_min         -1.194
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         11468
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+2.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                9600
_reflns_number_total             11468
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500265s_si_002.cif
_cod_data_source_block           3g_11srv173
_cod_original_formula_sum        'C84 H78 Br0.10 Cl12 P4 Ru'
_cod_database_code               4083896
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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
Ru1 Ru 1.0000 1.0000 1.0000 0.01466(6) Uani 1 2 d S . .
Br7 Br 0.2939(7) 0.4646(6) 0.6152(4) 0.0367(14) Uiso 0.05 1 d P A 2
P1 P 0.93754(5) 1.12058(4) 0.90343(3) 0.01645(10) Uani 1 1 d . . .
P2 P 0.81339(5) 1.02383(4) 1.04153(3) 0.01601(10) Uani 1 1 d . . .
C1 C 0.8563(2) 0.87090(17) 0.91804(13) 0.0186(4) Uani 1 1 d . . .
C2 C 0.7667(2) 0.79816(18) 0.87014(14) 0.0220(4) Uani 1 1 d . . .
C3 C 0.6572(2) 0.71395(18) 0.81473(14) 0.0230(4) Uani 1 1 d . A .
C4 C 0.5907(2) 0.62361(18) 0.84650(15) 0.0253(4) Uani 1 1 d . . .
H4 H 0.6222 0.6163 0.9035 0.030 Uiso 1 1 calc R . .
C5 C 0.4796(2) 0.54568(19) 0.79451(16) 0.0286(5) Uani 1 1 d . A .
H5 H 0.4368 0.4874 0.8171 0.034 Uiso 1 1 calc R . .
C6 C 0.4310(2) 0.5535(2) 0.70832(16) 0.0295(5) Uani 1 1 d . . .
C7 C 0.4984(2) 0.6416(2) 0.67558(15) 0.0304(5) Uani 1 1 d . A .
H7 H 0.4685 0.6472 0.6182 0.036 Uiso 1 1 calc R . .
C8 C 0.6088(2) 0.7200(2) 0.72772(15) 0.0274(4) Uani 1 1 d . . .
H8 H 0.6518 0.7779 0.7048 0.033 Uiso 1 1 calc R A .
C9 C 0.3131(3) 0.4693(2) 0.6540(2) 0.0337(5) Uani 1 1 d D A 1
C10 C 0.2188(3) 0.4041(2) 0.61166(18) 0.0368(6) Uani 1 1 d D A 1
C11 C 0.0995(3) 0.3186(2) 0.55780(18) 0.0366(6) Uani 1 1 d . A 1
C12 C -0.0243(3) 0.3383(3) 0.5831(3) 0.0576(9) Uani 1 1 d . . .
H12A H -0.0118 0.3343 0.6426 0.086 Uiso 1 1 calc R A 1
H12B H -0.1021 0.2822 0.5502 0.086 Uiso 1 1 calc R A 1
H12C H -0.0352 0.4105 0.5721 0.086 Uiso 1 1 calc R A 1
C13 C 0.1126(3) 0.2008(2) 0.5750(2) 0.0421(6) Uani 1 1 d . . .
H13A H 0.1159 0.1942 0.6332 0.063 Uiso 1 1 calc R A 1
H13B H 0.1926 0.1895 0.5647 0.063 Uiso 1 1 calc R A 1
H13C H 0.0376 0.1458 0.5378 0.063 Uiso 1 1 calc R A 1
C14 C 0.0847(4) 0.3283(3) 0.4637(2) 0.0548(8) Uani 1 1 d . . .
H14A H 0.0011 0.2809 0.4294 0.082 Uiso 1 1 calc R A 1
H14B H 0.1555 0.3060 0.4475 0.082 Uiso 1 1 calc R A 1
H14C H 0.0884 0.4041 0.4554 0.082 Uiso 1 1 calc R A 1
C15 C 0.7833(2) 1.15264(18) 0.91676(13) 0.0214(4) Uani 1 1 d . . .
H15A H 0.8059 1.2187 0.9588 0.026 Uiso 1 1 calc R . .
H15B H 0.7314 1.1673 0.8632 0.026 Uiso 1 1 calc R . .
C16 C 0.7020(2) 1.05423(17) 0.94553(13) 0.0195(4) Uani 1 1 d . . .
H16A H 0.6701 0.9899 0.9010 0.023 Uiso 1 1 calc R . .
H16B H 0.6262 1.0730 0.9585 0.023 Uiso 1 1 calc R . .
C21 C 0.8908(2) 1.07003(17) 0.78900(12) 0.0200(4) Uani 1 1 d . . .
C22 C 0.8205(2) 1.1240(2) 0.72912(14) 0.0281(5) Uani 1 1 d . . .
H22 H 0.7964 1.1868 0.7474 0.034 Uiso 1 1 calc R . .
C23 C 0.7865(3) 1.0847(3) 0.64282(15) 0.0366(6) Uani 1 1 d . . .
H23 H 0.7391 1.1211 0.6037 0.044 Uiso 1 1 calc R . .
C24 C 0.8223(3) 0.9922(2) 0.61440(15) 0.0362(6) Uani 1 1 d . . .
H24 H 0.7987 0.9659 0.5564 0.043 Uiso 1 1 calc R . .
C25 C 0.8938(3) 0.9388(2) 0.67300(15) 0.0321(5) Uani 1 1 d . . .
H25 H 0.9196 0.8771 0.6544 0.039 Uiso 1 1 calc R . .
C26 C 0.9268(2) 0.97750(19) 0.75964(14) 0.0243(4) Uani 1 1 d . . .
H26 H 0.9738 0.9407 0.7986 0.029 Uiso 1 1 calc R . .
C31 C 1.0409(2) 1.26185(17) 0.91097(13) 0.0209(4) Uani 1 1 d . . .
C32 C 1.0657(2) 1.33917(19) 0.98347(15) 0.0273(4) Uani 1 1 d . . .
H32 H 1.0339 1.3173 1.0284 0.033 Uiso 1 1 calc R . .
C33 C 1.1378(3) 1.4488(2) 0.98930(17) 0.0335(5) Uani 1 1 d . . .
H33 H 1.1533 1.4998 1.0378 0.040 Uiso 1 1 calc R . .
C34 C 1.1862(3) 1.4816(2) 0.92290(18) 0.0366(6) Uani 1 1 d . . .
H34 H 1.2329 1.5551 0.9262 0.044 Uiso 1 1 calc R . .
C35 C 1.1651(3) 1.4052(2) 0.85163(18) 0.0358(6) Uani 1 1 d . . .
H35 H 1.1990 1.4271 0.8075 0.043 Uiso 1 1 calc R . .
C36 C 1.0933(2) 1.2955(2) 0.84551(15) 0.0271(4) Uani 1 1 d . . .
H36 H 1.0803 1.2444 0.7975 0.033 Uiso 1 1 calc R . .
C41 C 0.7071(2) 0.90903(17) 1.07381(13) 0.0195(4) Uani 1 1 d . . .
C42 C 0.6072(2) 0.82850(18) 1.01343(15) 0.0243(4) Uani 1 1 d . . .
H42 H 0.5960 0.8314 0.9557 0.029 Uiso 1 1 calc R . .
C43 C 0.5241(2) 0.7438(2) 1.03878(17) 0.0305(5) Uani 1 1 d . . .
H43 H 0.4573 0.6909 0.9980 0.037 Uiso 1 1 calc R . .
C44 C 0.5403(2) 0.7380(2) 1.12409(18) 0.0321(5) Uani 1 1 d . . .
H44 H 0.4839 0.6819 1.1408 0.038 Uiso 1 1 calc R . .
C45 C 0.6407(2) 0.8160(2) 1.18468(16) 0.0318(5) Uani 1 1 d . . .
H45 H 0.6531 0.8113 1.2422 0.038 Uiso 1 1 calc R . .
C46 C 0.7234(2) 0.9015(2) 1.15985(14) 0.0256(4) Uani 1 1 d . . .
H46 H 0.7900 0.9541 1.2010 0.031 Uiso 1 1 calc R . .
C51 C 0.8150(2) 1.14116(16) 1.11851(12) 0.0182(4) Uani 1 1 d . . .
C52 C 0.6955(2) 1.15020(18) 1.13367(13) 0.0216(4) Uani 1 1 d . . .
H52 H 0.6175 1.0956 1.1067 0.026 Uiso 1 1 calc R . .
C53 C 0.6925(2) 1.23983(19) 1.18855(14) 0.0243(4) Uani 1 1 d . . .
H53 H 0.6122 1.2459 1.1968 0.029 Uiso 1 1 calc R . .
C54 C 0.8083(2) 1.32050(19) 1.23120(15) 0.0268(4) Uani 1 1 d . . .
H54 H 0.8062 1.3795 1.2690 0.032 Uiso 1 1 calc R . .
C55 C 0.9270(2) 1.31236(19) 1.21696(15) 0.0265(4) Uani 1 1 d . . .
H55 H 1.0050 1.3661 1.2455 0.032 Uiso 1 1 calc R . .
C56 C 0.9302(2) 1.22424(17) 1.16017(13) 0.0217(4) Uani 1 1 d . . .
H56 H 1.0100 1.2208 1.1499 0.026 Uiso 1 1 calc R . .
Cl1 Cl 0.23522(8) 0.94590(8) 0.62078(5) 0.0573(2) Uani 1 1 d . . .
Cl2 Cl 0.50289(7) 0.98169(7) 0.73001(4) 0.04526(17) Uani 1 1 d . . .
Cl3 Cl 0.43193(10) 0.87156(10) 0.55705(5) 0.0636(2) Uani 1 1 d . . .
C1S C 0.3762(3) 0.8934(2) 0.64663(16) 0.0367(6) Uani 1 1 d . . .
H1S H 0.3511 0.8212 0.6655 0.044 Uiso 1 1 calc R . .
Cl4 Cl 0.44993(10) 0.73452(11) 0.34335(9) 0.0827(4) Uani 1 1 d . . .
Cl5 Cl 0.20349(15) 0.57935(8) 0.24531(8) 0.0855(4) Uani 1 1 d . . .
Cl6 Cl 0.32828(15) 0.55652(10) 0.41987(8) 0.0864(4) Uani 1 1 d . . .
C2S C 0.3554(5) 0.5965(4) 0.3253(3) 0.0740(14) Uani 1 1 d . . .
H2S H 0.4052 0.5487 0.3051 0.089 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'
Br Br -0.2901 2.4595 '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'
P P 0.1023 0.0942 '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'
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
P1 Ru1 P1 180.000(19) 2_777 .
P1 Ru1 P2 97.077(17) 2_777 .
P1 Ru1 P2 82.923(17) . .
P1 Ru1 P2 82.924(17) 2_777 2_777
P1 Ru1 P2 97.076(17) . 2_777
P2 Ru1 P2 179.999(1) . 2_777
C1 Ru1 P1 88.50(5) 2_777 2_777
C1 Ru1 P1 88.50(5) . .
C1 Ru1 P1 91.50(6) 2_777 .
C1 Ru1 P1 91.50(5) . 2_777
C1 Ru1 P2 80.55(5) 2_777 2_777
C1 Ru1 P2 80.55(5) . .
C1 Ru1 P2 99.45(5) 2_777 .
C1 Ru1 P2 99.45(5) . 2_777
C1 Ru1 C1 179.998(1) . 2_777
C15 P1 Ru1 108.29(7) . .
C21 P1 Ru1 118.78(7) . .
C21 P1 C15 102.32(10) . .
C21 P1 C31 101.92(10) . .
C31 P1 Ru1 122.05(7) . .
C31 P1 C15 100.41(10) . .
C16 P2 Ru1 104.80(7) . .
C16 P2 C51 98.66(9) . .
C41 P2 Ru1 121.10(7) . .
C41 P2 C16 103.79(9) . .
C41 P2 C51 100.06(9) . .
C51 P2 Ru1 124.60(7) . .
C2 C1 Ru1 176.39(17) . .
C1 C2 C3 177.8(2) . .
C4 C3 C2 120.8(2) . .
C8 C3 C2 121.6(2) . .
C8 C3 C4 117.5(2) . .
C3 C4 H4 119.4 . .
C5 C4 C3 121.2(2) . .
C5 C4 H4 119.4 . .
C4 C5 H5 119.6 . .
C4 C5 C6 120.7(2) . .
C6 C5 H5 119.6 . .
C5 C6 Br7 135.0(3) . .
C5 C6 C7 118.5(2) . .
C5 C6 C9 119.9(2) . .
C7 C6 Br7 106.4(3) . .
C7 C6 C9 121.6(2) . .
C9 C6 Br7 15.5(2) . .
C6 C7 H7 119.6 . .
C8 C7 C6 120.8(2) . .
C8 C7 H7 119.6 . .
C3 C8 H8 119.4 . .
C7 C8 C3 121.2(2) . .
C7 C8 H8 119.4 . .
C10 C9 C6 178.7(3) . .
C9 C10 C11 178.7(3) . .
C10 C11 C12 108.3(2) . .
C10 C11 C13 109.9(2) . .
C10 C11 C14 109.4(2) . .
C13 C11 C12 108.1(2) . .
C14 C11 C12 110.8(3) . .
C14 C11 C13 110.3(2) . .
P1 C15 H15A 109.7 . .
P1 C15 H15B 109.7 . .
H15A C15 H15B 108.2 . .
C16 C15 P1 109.72(14) . .
C16 C15 H15A 109.7 . .
C16 C15 H15B 109.7 . .
P2 C16 H16A 110.4 . .
P2 C16 H16B 110.4 . .
C15 C16 P2 106.66(14) . .
C15 C16 H16A 110.4 . .
C15 C16 H16B 110.4 . .
H16A C16 H16B 108.6 . .
C22 C21 P1 121.49(17) . .
C26 C21 P1 120.28(15) . .
C26 C21 C22 118.2(2) . .
C21 C22 H22 119.7 . .
C23 C22 C21 120.6(2) . .
C23 C22 H22 119.7 . .
C22 C23 H23 119.7 . .
C24 C23 C22 120.6(2) . .
C24 C23 H23 119.7 . .
C23 C24 H24 120.3 . .
C23 C24 C25 119.4(2) . .
C25 C24 H24 120.3 . .
C24 C25 H25 120.0 . .
C24 C25 C26 120.0(2) . .
C26 C25 H25 120.0 . .
C21 C26 C25 121.1(2) . .
C21 C26 H26 119.4 . .
C25 C26 H26 119.4 . .
C32 C31 P1 119.25(16) . .
C36 C31 P1 122.08(17) . .
C36 C31 C32 118.7(2) . .
C31 C32 H32 119.6 . .
C33 C32 C31 120.7(2) . .
C33 C32 H32 119.6 . .
C32 C33 H33 120.0 . .
C34 C33 C32 119.9(2) . .
C34 C33 H33 120.0 . .
C33 C34 H34 120.0 . .
C35 C34 C33 119.9(2) . .
C35 C34 H34 120.0 . .
C34 C35 H35 119.8 . .
C34 C35 C36 120.4(2) . .
C36 C35 H35 119.8 . .
C31 C36 H36 119.8 . .
C35 C36 C31 120.3(2) . .
C35 C36 H36 119.8 . .
C42 C41 P2 121.05(16) . .
C42 C41 C46 118.54(19) . .
C46 C41 P2 120.41(16) . .
C41 C42 H42 119.7 . .
C43 C42 C41 120.5(2) . .
C43 C42 H42 119.7 . .
C42 C43 H43 119.8 . .
C44 C43 C42 120.4(2) . .
C44 C43 H43 119.8 . .
C43 C44 H44 120.1 . .
C43 C44 C45 119.7(2) . .
C45 C44 H44 120.1 . .
C44 C45 H45 119.9 . .
C44 C45 C46 120.2(2) . .
C46 C45 H45 119.9 . .
C41 C46 H46 119.7 . .
C45 C46 C41 120.6(2) . .
C45 C46 H46 119.7 . .
C52 C51 P2 119.24(16) . .
C56 C51 P2 122.40(15) . .
C56 C51 C52 118.31(19) . .
C51 C52 H52 119.7 . .
C53 C52 C51 120.6(2) . .
C53 C52 H52 119.7 . .
C52 C53 H53 119.7 . .
C54 C53 C52 120.5(2) . .
C54 C53 H53 119.7 . .
C53 C54 H54 120.3 . .
C55 C54 C53 119.4(2) . .
C55 C54 H54 120.3 . .
C54 C55 H55 119.8 . .
C54 C55 C56 120.4(2) . .
C56 C55 H55 119.8 . .
C51 C56 H56 119.6 . .
C55 C56 C51 120.7(2) . .
C55 C56 H56 119.6 . .
Cl1 C1S H1S 108.0 . .
Cl2 C1S Cl1 111.22(16) . .
Cl2 C1S Cl3 110.70(15) . .
Cl2 C1S H1S 108.0 . .
Cl3 C1S Cl1 110.81(14) . .
Cl3 C1S H1S 108.0 . .
Cl4 C2S Cl5 110.31(19) . .
Cl4 C2S Cl6 110.6(3) . .
Cl4 C2S H2S 108.2 . .
Cl5 C2S H2S 108.2 . .
Cl6 C2S Cl5 111.2(2) . .
Cl6 C2S H2S 108.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 P1 2.3548(5) .
Ru1 P1 2.3548(5) 2_777
Ru1 P2 2.3604(5) .
Ru1 P2 2.3604(5) 2_777
Ru1 C1 2.057(2) .
Ru1 C1 2.057(2) 2_777
Br7 C6 1.886(7) .
P1 C15 1.860(2) .
P1 C21 1.832(2) .
P1 C31 1.836(2) .
P2 C16 1.845(2) .
P2 C41 1.832(2) .
P2 C51 1.845(2) .
C1 C2 1.211(3) .
C2 C3 1.431(3) .
C3 C4 1.410(3) .
C3 C8 1.405(3) .
C4 H4 0.9300 .
C4 C5 1.383(3) .
C5 H5 0.9300 .
C5 C6 1.398(4) .
C6 C7 1.404(4) .
C6 C9 1.473(4) .
C7 H7 0.9300 .
C7 C8 1.383(3) .
C8 H8 0.9300 .
C9 C10 1.159(3) .
C10 C11 1.486(4) .
C11 C12 1.564(5) .
C11 C13 1.549(4) .
C11 C14 1.532(4) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 C16 1.527(3) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C21 C22 1.397(3) .
C21 C26 1.385(3) .
C22 H22 0.9300 .
C22 C23 1.386(3) .
C23 H23 0.9300 .
C23 C24 1.378(4) .
C24 H24 0.9300 .
C24 C25 1.387(4) .
C25 H25 0.9300 .
C25 C26 1.390(3) .
C26 H26 0.9300 .
C31 C32 1.395(3) .
C31 C36 1.394(3) .
C32 H32 0.9300 .
C32 C33 1.394(3) .
C33 H33 0.9300 .
C33 C34 1.383(4) .
C34 H34 0.9300 .
C34 C35 1.381(4) .
C35 H35 0.9300 .
C35 C36 1.393(3) .
C36 H36 0.9300 .
C41 C42 1.394(3) .
C41 C46 1.395(3) .
C42 H42 0.9300 .
C42 C43 1.392(3) .
C43 H43 0.9300 .
C43 C44 1.379(4) .
C44 H44 0.9300 .
C44 C45 1.383(4) .
C45 H45 0.9300 .
C45 C46 1.391(3) .
C46 H46 0.9300 .
C51 C52 1.403(3) .
C51 C56 1.395(3) .
C52 H52 0.9300 .
C52 C53 1.387(3) .
C53 H53 0.9300 .
C53 C54 1.387(3) .
C54 H54 0.9300 .
C54 C55 1.386(3) .
C55 H55 0.9300 .
C55 C56 1.393(3) .
C56 H56 0.9300 .
Cl1 C1S 1.757(3) .
Cl2 C1S 1.747(3) .
Cl3 C1S 1.754(3) .
C1S H1S 0.9800 .
Cl4 C2S 1.748(5) .
Cl5 C2S 1.772(5) .
Cl6 C2S 1.749(4) .
C2S H2S 0.9800 .
