#------------------------------------------------------------------------------
#$Date: 2019-12-09 10:44:34 +0200 (Mon, 09 Dec 2019) $
#$Revision: 244951 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556465.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_1556465
loop_
_publ_author_name
'Delgado-Martinez, P.'
'Elvira-Bravo, A.'
'Gonzalez-Prieto, R.'
'Priego, J.L.'
'Jimenez-Aparicio, R.'
'Torres, M.R.'
_publ_section_title
;
 Synthesis of Ru2Br(mu-O2CC6H4-R)4 (R = o-Me, m-Me, p-Me) Using Microwave
 Activation: Structural and Magnetic Properties
;
_journal_name_full               Inorganics
_journal_page_first              524
_journal_page_last               536
_journal_paper_doi               10.3390/inorganics2030524
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C32 H28 Br O8 Ru2'
_chemical_formula_weight         822.59
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.071(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0936(4)
_cell_length_b                   11.1271(4)
_cell_length_c                   21.8306(7)
_cell_measurement_reflns_used    4459
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3664
_cell_measurement_theta_min      3.3687
_cell_volume                     3149.08(18)
_computing_cell_refinement
; 
'Mon Mar 03 15:59:24 2014' 
;
_computing_data_collection
; 
'Mon Mar 03 15:59:24 2014' 
;
_computing_data_reduction
; 
'Mon Mar 03 15:59:24 2014' 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3317
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'ω scans'
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15156
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.37
_exptl_absorpt_coefficient_mu    2.277
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'Mon Mar 03 15:59:24 2014' 
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.3800
_exptl_crystal_size_mid          0.1600
_exptl_crystal_size_min          0.0700
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0445
_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)+(0.0551P)²+3.4578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                4452
_reflns_number_total             6181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cif-compound_2.cif
_cod_data_source_block           aeb11
_cod_original_cell_volume        3149.07(18)
_cod_database_code               1556465
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
Br1 Br 0.74330(4) 1.16755(5) 0.46780(3) 0.04728(18) Uani 1 1 d . . .
C1 C 0.9032(4) 0.8020(5) 0.4611(2) 0.0359(12) Uani 1 1 d . . .
C2 C 0.8483(5) 0.6903(5) 0.4422(3) 0.0463(14) Uani 1 1 d . . .
C3 C 0.7448(5) 0.6922(5) 0.4170(3) 0.0473(14) Uani 1 1 d . . .
H3 H 0.7101 0.7653 0.4125 0.057 Uiso 1 1 calc R . .
C4 C 0.6932(6) 0.5889(7) 0.3987(4) 0.0811(17) Uani 1 1 d . . .
C5 C 0.7441(6) 0.4820(6) 0.4070(4) 0.083(3) Uani 1 1 d . . .
H5 H 0.7092 0.4112 0.3949 0.099 Uiso 1 1 calc R . .
C6 C 0.8459(7) 0.4769(7) 0.4327(6) 0.130(5) Uani 1 1 d . . .
H6 H 0.8790 0.4031 0.4393 0.155 Uiso 1 1 calc R . .
C7 C 0.8992(6) 0.5832(6) 0.4488(5) 0.096(3) Uani 1 1 d . . .
H7 H 0.9691 0.5812 0.4641 0.115 Uiso 1 1 calc R . .
C8 C 0.5835(5) 0.5883(7) 0.3709(4) 0.0811(17) Uani 1 1 d . . .
H8A H 0.5421 0.6215 0.3997 0.122 Uiso 1 1 calc R . .
H8B H 0.5620 0.5072 0.3611 0.122 Uiso 1 1 calc R . .
H8C H 0.5751 0.6357 0.3338 0.122 Uiso 1 1 calc R . .
C9 C 1.0510(4) 1.0469(5) 0.3907(2) 0.0371(12) Uani 1 1 d . . .
C10 C 1.0853(5) 1.0784(6) 0.3318(3) 0.0483(15) Uani 1 1 d . . .
C11 C 1.0271(6) 1.1522(6) 0.2905(3) 0.068(2) Uani 1 1 d . . .
H11 H 0.9624 1.1773 0.2983 0.082 Uiso 1 1 calc R . .
C12 C 1.0637(9) 1.1899(10) 0.2369(4) 0.129(3) Uani 1 1 d . . .
C13 C 1.1574(8) 1.1491(10) 0.2260(4) 0.141(5) Uani 1 1 d . . .
H13 H 1.1812 1.1712 0.1894 0.169 Uiso 1 1 calc R . .
C14 C 1.2181(7) 1.0766(9) 0.2669(4) 0.115(4) Uani 1 1 d . . .
H14 H 1.2829 1.0527 0.2589 0.138 Uiso 1 1 calc R . .
C15 C 1.1819(5) 1.0399(6) 0.3201(3) 0.066(2) Uani 1 1 d . . .
H15 H 1.2216 0.9897 0.3480 0.079 Uiso 1 1 calc R . .
C16 C 1.0000(8) 1.2723(9) 0.1916(4) 0.129(3) Uani 1 1 d . . .
H16A H 0.9374 1.2323 0.1747 0.194 Uiso 1 1 calc R . .
H16B H 1.0385 1.2928 0.1588 0.194 Uiso 1 1 calc R . .
H16C H 0.9836 1.3441 0.2125 0.194 Uiso 1 1 calc R . .
C17 C 0.4808(5) 0.9148(5) 0.3866(3) 0.0428(13) Uani 1 1 d . . .
C18 C 0.4690(5) 0.8659(5) 0.3233(2) 0.0473(15) Uani 1 1 d . . .
C19 C 0.3839(5) 0.7989(6) 0.3006(3) 0.0573(17) Uani 1 1 d . . .
H19 H 0.3322 0.7865 0.3251 0.069 Uiso 1 1 calc R . .
C20 C 0.3738(7) 0.7493(8) 0.2414(4) 0.0916(19) Uani 1 1 d . . .
C21 C 0.4530(7) 0.7659(8) 0.2076(3) 0.084(2) Uani 1 1 d . . .
H21 H 0.4476 0.7328 0.1681 0.101 Uiso 1 1 calc R . .
C22 C 0.5391(7) 0.8288(8) 0.2294(3) 0.092(3) Uani 1 1 d . . .
H22 H 0.5921 0.8370 0.2055 0.110 Uiso 1 1 calc R . .
C23 C 0.5477(6) 0.8815(7) 0.2883(3) 0.073(2) Uani 1 1 d . . .
H23 H 0.6058 0.9263 0.3035 0.088 Uiso 1 1 calc R . .
C24 C 0.2796(6) 0.6783(8) 0.2167(4) 0.0916(19) Uani 1 1 d . . .
H24A H 0.2792 0.6638 0.1733 0.137 Uiso 1 1 calc R . .
H24B H 0.2189 0.7226 0.2228 0.137 Uiso 1 1 calc R . .
H24C H 0.2803 0.6029 0.2382 0.137 Uiso 1 1 calc R . .
C25 C 0.5990(4) 0.8051(6) 0.5406(3) 0.0434(14) Uani 1 1 d . . .
C26 C 0.6519(5) 0.6917(6) 0.5617(3) 0.0521(16) Uani 1 1 d . . .
C27 C 0.7517(6) 0.6866(7) 0.5844(4) 0.078(2) Uani 1 1 d . . .
H27 H 0.7898 0.7574 0.5881 0.094 Uiso 1 1 calc R . .
C28 C 0.8012(9) 0.5786(11) 0.6026(7) 0.149(4) Uani 1 1 d . . .
C29 C 0.7478(9) 0.4725(10) 0.5936(6) 0.121(4) Uani 1 1 d . . .
H29 H 0.7808 0.3999 0.6042 0.145 Uiso 1 1 calc R . .
C30 C 0.6466(9) 0.4741(9) 0.5689(7) 0.141(5) Uani 1 1 d . . .
H30 H 0.6105 0.4024 0.5614 0.169 Uiso 1 1 calc R . .
C31 C 0.5966(7) 0.5845(8) 0.5549(5) 0.107(3) Uani 1 1 d . . .
H31 H 0.5262 0.5859 0.5409 0.128 Uiso 1 1 calc R . .
C32 C 0.9165(7) 0.5778(9) 0.6257(6) 0.149(4) Uani 1 1 d . . .
H32A H 0.9379 0.4978 0.6379 0.224 Uiso 1 1 calc R . .
H32B H 0.9309 0.6308 0.6606 0.224 Uiso 1 1 calc R . .
H32C H 0.9535 0.6045 0.5933 0.224 Uiso 1 1 calc R . .
O1 O 0.8545(3) 0.8996(3) 0.45586(16) 0.0395(9) Uani 1 1 d . . .
O2 O 0.9991(3) 0.7951(3) 0.48246(17) 0.0403(9) Uani 1 1 d . . .
O3 O 0.9645(3) 1.0859(3) 0.40250(15) 0.0381(9) Uani 1 1 d . . .
O4 O 1.1097(3) 0.9812(3) 0.42779(16) 0.0403(9) Uani 1 1 d . . .
O5 O 0.5597(3) 0.9757(3) 0.40644(16) 0.0453(10) Uani 1 1 d . . .
O6 O 0.4088(3) 0.8934(3) 0.41947(16) 0.0429(9) Uani 1 1 d . . .
O7 O 0.5016(3) 0.8071(3) 0.53731(18) 0.0454(9) Uani 1 1 d . . .
O8 O 0.6513(3) 0.8918(3) 0.52608(17) 0.0433(9) Uani 1 1 d . . .
Ru1 Ru 0.92511(3) 1.05291(4) 0.487187(18) 0.03032(13) Uani 1 1 d . . .
Ru2 Ru 0.57700(3) 1.04327(4) 0.49336(2) 0.03527(14) Uani 1 1 d . . .
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'
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
Ru1 Br1 Ru2 116.56(2) . .
O1 C1 O2 123.0(5) . .
O1 C1 C2 119.1(5) . .
O2 C1 C2 117.9(5) . .
C7 C2 C3 119.4(6) . .
C7 C2 C1 120.0(5) . .
C3 C2 C1 120.7(5) . .
C4 C3 C2 121.2(6) . .
C3 C4 C5 118.9(7) . .
C3 C4 C8 122.5(7) . .
C5 C4 C8 118.6(7) . .
C6 C5 C4 121.3(7) . .
C5 C6 C7 119.4(7) . .
C2 C7 C6 119.7(7) . .
O4 C9 O3 122.9(5) . .
O4 C9 C10 117.8(5) . .
O3 C9 C10 119.2(5) . .
C11 C10 C15 120.0(6) . .
C11 C10 C9 120.7(5) . .
C15 C10 C9 119.1(5) . .
C10 C11 C12 120.6(7) . .
C11 C12 C13 118.3(8) . .
C11 C12 C16 120.6(8) . .
C13 C12 C16 121.1(8) . .
C14 C13 C12 122.4(7) . .
C13 C14 C15 119.2(7) . .
C14 C15 C10 119.5(7) . .
O5 C17 O6 122.6(5) . .
O5 C17 C18 119.5(5) . .
O6 C17 C18 117.9(5) . .
C19 C18 C23 120.1(6) . .
C19 C18 C17 120.7(5) . .
C23 C18 C17 119.1(6) . .
C18 C19 C20 121.0(7) . .
C21 C20 C19 117.8(8) . .
C21 C20 C24 121.6(7) . .
C19 C20 C24 120.6(8) . .
C22 C21 C20 122.4(7) . .
C21 C22 C23 119.6(8) . .
C18 C23 C22 119.0(7) . .
O8 C25 O7 123.7(5) . .
O8 C25 C26 119.2(5) . .
O7 C25 C26 117.2(6) . .
C27 C26 C31 118.1(7) . .
C27 C26 C25 122.9(6) . .
C31 C26 C25 118.9(6) . .
C26 C27 C28 122.3(9) . .
C29 C28 C27 119.5(9) . .
C29 C28 C32 120.3(10) . .
C27 C28 C32 119.8(11) . .
C30 C29 C28 119.6(10) . .
C29 C30 C31 119.8(10) . .
C26 C31 C30 120.4(8) . .
C1 O1 Ru1 119.9(3) . .
C1 O2 Ru1 118.7(3) . 3_776
C9 O3 Ru1 118.2(3) . .
C9 O4 Ru1 120.3(3) . 3_776
C17 O5 Ru2 120.0(3) . .
C17 O6 Ru2 119.0(3) . 3_676
C25 O7 Ru2 119.7(4) . 3_676
C25 O8 Ru2 118.6(3) . .
O4 Ru1 O1 90.04(15) 3_776 .
O4 Ru1 O3 178.31(14) 3_776 .
O1 Ru1 O3 90.41(14) . .
O4 Ru1 O2 91.14(15) 3_776 3_776
O1 Ru1 O2 177.87(14) . 3_776
O3 Ru1 O2 88.36(14) . 3_776
O4 Ru1 Ru1 88.54(10) 3_776 3_776
O1 Ru1 Ru1 89.08(10) . 3_776
O3 Ru1 Ru1 89.84(10) . 3_776
O2 Ru1 Ru1 89.19(10) 3_776 3_776
O4 Ru1 Br1 85.66(10) 3_776 .
O1 Ru1 Br1 89.67(10) . .
O3 Ru1 Br1 95.97(10) . .
O2 Ru1 Br1 92.18(10) 3_776 .
Ru1 Ru1 Br1 174.07(3) 3_776 .
O6 Ru2 O7 90.00(16) 3_676 3_676
O6 Ru2 O5 178.23(15) 3_676 .
O7 Ru2 O5 90.60(16) 3_676 .
O6 Ru2 O8 88.96(15) 3_676 .
O7 Ru2 O8 177.77(14) 3_676 .
O5 Ru2 O8 90.37(15) . .
O6 Ru2 Ru2 89.64(10) 3_676 3_676
O7 Ru2 Ru2 88.40(10) 3_676 3_676
O5 Ru2 Ru2 88.72(11) . 3_676
O8 Ru2 Ru2 89.62(11) . 3_676
O6 Ru2 Br1 92.63(10) 3_676 .
O7 Ru2 Br1 84.12(10) 3_676 .
O5 Ru2 Br1 89.08(11) . .
O8 Ru2 Br1 97.90(11) . .
Ru2 Ru2 Br1 172.18(3) 3_676 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Ru1 2.6815(7) .
Br1 Ru2 2.7030(7) .
C1 O1 1.256(6) .
C1 O2 1.279(6) .
C1 C2 1.465(7) .
C2 C7 1.362(9) .
C2 C3 1.390(8) .
C3 C4 1.364(9) .
C4 C5 1.363(10) .
C4 C8 1.479(9) .
C5 C6 1.374(10) .
C6 C7 1.394(10) .
C9 O4 1.267(6) .
C9 O3 1.273(6) .
C9 C10 1.463(8) .
C10 C11 1.369(8) .
C10 C15 1.392(8) .
C11 C12 1.390(10) .
C12 C13 1.360(12) .
C12 C16 1.511(11) .
C13 C14 1.372(11) .
C14 C15 1.376(9) .
C17 O5 1.260(7) .
C17 O6 1.284(6) .
C17 C18 1.474(8) .
C18 C19 1.374(8) .
C18 C23 1.377(8) .
C19 C20 1.393(9) .
C20 C21 1.368(11) .
C20 C24 1.501(11) .
C21 C22 1.355(11) .
C22 C23 1.403(10) .
C25 O8 1.250(7) .
C25 O7 1.268(6) .
C25 C26 1.481(8) .
C26 C27 1.332(9) .
C26 C31 1.393(10) .
C27 C28 1.397(12) .
C28 C29 1.371(14) .
C28 C32 1.524(13) .
C29 C30 1.359(13) .
C30 C31 1.404(12) .
O1 Ru1 2.013(3) .
O2 Ru1 2.025(3) 3_776
O3 Ru1 2.021(3) .
O4 Ru1 2.009(3) 3_776
O5 Ru2 2.024(4) .
O6 Ru2 2.013(3) 3_676
O7 Ru2 2.021(4) 3_676
O8 Ru2 2.026(4) .
Ru1 O4 2.008(3) 3_776
Ru1 O2 2.025(4) 3_776
Ru1 Ru1 2.2885(8) 3_776
Ru2 O6 2.013(3) 3_676
Ru2 O7 2.021(4) 3_676
Ru2 Ru2 2.2893(8) 3_676
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
O1 C1 C2 C7 -178.5(7) . . . .
O2 C1 C2 C7 1.2(9) . . . .
O1 C1 C2 C3 2.1(8) . . . .
O2 C1 C2 C3 -178.2(5) . . . .
C7 C2 C3 C4 0.0(11) . . . .
C1 C2 C3 C4 179.4(6) . . . .
C2 C3 C4 C5 1.6(12) . . . .
C2 C3 C4 C8 -179.1(7) . . . .
C3 C4 C5 C6 -0.5(15) . . . .
C8 C4 C5 C6 -179.9(9) . . . .
C4 C5 C6 C7 -2.1(17) . . . .
C3 C2 C7 C6 -2.7(13) . . . .
C1 C2 C7 C6 178.0(9) . . . .
C5 C6 C7 C2 3.7(17) . . . .
O4 C9 C10 C11 -177.9(6) . . . .
O3 C9 C10 C11 2.1(9) . . . .
O4 C9 C10 C15 -2.8(9) . . . .
O3 C9 C10 C15 177.3(6) . . . .
C15 C10 C11 C12 -0.4(13) . . . .
C9 C10 C11 C12 174.7(8) . . . .
C10 C11 C12 C13 1.7(17) . . . .
C10 C11 C12 C16 -179.4(9) . . . .
C11 C12 C13 C14 -3(2) . . . .
C16 C12 C13 C14 178.4(11) . . . .
C12 C13 C14 C15 2(2) . . . .
C13 C14 C15 C10 -1.0(15) . . . .
C11 C10 C15 C14 0.1(12) . . . .
C9 C10 C15 C14 -175.1(8) . . . .
O5 C17 C18 C19 179.8(5) . . . .
O6 C17 C18 C19 -0.5(9) . . . .
O5 C17 C18 C23 4.0(9) . . . .
O6 C17 C18 C23 -176.2(6) . . . .
C23 C18 C19 C20 -2.3(10) . . . .
C17 C18 C19 C20 -178.0(6) . . . .
C18 C19 C20 C21 2.3(12) . . . .
C18 C19 C20 C24 -178.8(7) . . . .
C19 C20 C21 C22 -0.5(14) . . . .
C24 C20 C21 C22 -179.3(8) . . . .
C20 C21 C22 C23 -1.3(14) . . . .
C19 C18 C23 C22 0.4(11) . . . .
C17 C18 C23 C22 176.2(7) . . . .
C21 C22 C23 C18 1.3(13) . . . .
O8 C25 C26 C27 21.4(9) . . . .
O7 C25 C26 C27 -159.8(6) . . . .
O8 C25 C26 C31 -155.2(7) . . . .
O7 C25 C26 C31 23.6(9) . . . .
C31 C26 C27 C28 -1.7(14) . . . .
C25 C26 C27 C28 -178.3(9) . . . .
C26 C27 C28 C29 4.3(19) . . . .
C26 C27 C28 C32 177.5(10) . . . .
C27 C28 C29 C30 -2(2) . . . .
C32 C28 C29 C30 -175.5(12) . . . .
C28 C29 C30 C31 -2(2) . . . .
C27 C26 C31 C30 -2.8(14) . . . .
C25 C26 C31 C30 174.0(9) . . . .
C29 C30 C31 C26 4.7(18) . . . .
O2 C1 O1 Ru1 -4.2(7) . . . .
C2 C1 O1 Ru1 175.5(4) . . . .
O1 C1 O2 Ru1 2.7(7) . . . 3_776
C2 C1 O2 Ru1 -177.0(4) . . . 3_776
O4 C9 O3 Ru1 5.3(7) . . . .
C10 C9 O3 Ru1 -174.7(4) . . . .
O3 C9 O4 Ru1 -6.0(7) . . . 3_776
C10 C9 O4 Ru1 174.1(4) . . . 3_776
O6 C17 O5 Ru2 0.3(7) . . . .
C18 C17 O5 Ru2 -179.9(4) . . . .
O5 C17 O6 Ru2 -1.1(7) . . . 3_676
C18 C17 O6 Ru2 179.2(4) . . . 3_676
O8 C25 O7 Ru2 0.4(7) . . . 3_676
C26 C25 O7 Ru2 -178.3(4) . . . 3_676
O7 C25 O8 Ru2 -1.6(7) . . . .
C26 C25 O8 Ru2 177.1(4) . . . .
C1 O1 Ru1 O4 -85.4(4) . . . 3_776
C1 O1 Ru1 O3 93.0(4) . . . .
C1 O1 Ru1 O2 38(4) . . . 3_776
C1 O1 Ru1 Ru1 3.1(4) . . . 3_776
C1 O1 Ru1 Br1 -171.1(4) . . . .
C9 O3 Ru1 O4 14(5) . . . 3_776
C9 O3 Ru1 O1 -91.2(4) . . . .
C9 O3 Ru1 O2 87.1(4) . . . 3_776
C9 O3 Ru1 Ru1 -2.1(4) . . . 3_776
C9 O3 Ru1 Br1 179.1(4) . . . .
Ru2 Br1 Ru1 O4 -52.13(11) . . . 3_776
Ru2 Br1 Ru1 O1 37.93(11) . . . .
Ru2 Br1 Ru1 O3 128.31(11) . . . .
Ru2 Br1 Ru1 O2 -143.12(10) . . . 3_776
Ru2 Br1 Ru1 Ru1 -39.9(3) . . . 3_776
C17 O5 Ru2 O6 22(5) . . . 3_676
C17 O5 Ru2 O7 -87.9(4) . . . 3_676
C17 O5 Ru2 O8 90.0(4) . . . .
C17 O5 Ru2 Ru2 0.4(4) . . . 3_676
C17 O5 Ru2 Br1 -172.1(4) . . . .
C25 O8 Ru2 O6 91.3(4) . . . 3_676
C25 O8 Ru2 O7 29(4) . . . 3_676
C25 O8 Ru2 O5 -87.0(4) . . . .
C25 O8 Ru2 Ru2 1.7(4) . . . 3_676
C25 O8 Ru2 Br1 -176.1(4) . . . .
Ru1 Br1 Ru2 O6 92.22(11) . . . 3_676
Ru1 Br1 Ru2 O7 -178.04(11) . . . 3_676
Ru1 Br1 Ru2 O5 -87.34(11) . . . .
Ru1 Br1 Ru2 O8 2.91(11) . . . .
Ru1 Br1 Ru2 Ru2 -161.0(2) . . . 3_676
