#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:08:07 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179678 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/00/7000040.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_7000040
loop_
_publ_author_name
'Cokoja, Mirza'
'Gemel, Christian'
'Steinke, Tobias'
'Schroder, Felicitas'
'Fischer, Roland A.'
_publ_section_title
;
 Insertion reactions of GaCp*, InCp* and In[C(SiMe3)3] into the Ru-Cl
 bonds of [(p-cymene)RuIICl2]2 and [Cp*RuIICl]4.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              44
_journal_page_last               54
_journal_paper_doi               10.1039/b411727a
_journal_year                    2005
_chemical_formula_sum            'C40 H60 Cl In3 Ru'
_chemical_formula_weight         1021.86
_chemical_name_systematic
;
?
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.358(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.038(3)
_cell_length_b                   20.651(6)
_cell_length_c                   18.467(6)
_cell_measurement_reflns_used    4831
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.22
_cell_measurement_theta_min      2.46
_cell_volume                     4484(2)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker CCD 1000'
_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  0.1249
_diffrn_reflns_av_sigmaI/netI    0.1515
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25012
_diffrn_reflns_theta_full        25.22
_diffrn_reflns_theta_max         25.22
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    1.936
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.427
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0408P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                4831
_reflns_number_total             7903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b411727a.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7000040
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_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 0.11942(6) 0.23738(3) 0.31491(3) 0.01852(19) Uani 1 1 d . . .
In1 In -0.01518(6) 0.14036(4) 0.28823(4) 0.0420(2) Uani 1 1 d . . .
In2 In -0.05999(6) 0.30832(3) 0.27416(4) 0.0323(2) Uani 1 1 d . . .
In3 In 0.10689(6) 0.23404(3) 0.17361(3) 0.0311(2) Uani 1 1 d . . .
Cl1 Cl -0.1234(2) 0.26425(13) 0.12414(12) 0.0420(7) Uani 1 1 d . . .
C1 C 0.2884(8) 0.2033(4) 0.3679(5) 0.029(2) Uani 1 1 d . . .
C2 C 0.2168(7) 0.1974(4) 0.4194(4) 0.025(2) Uani 1 1 d . . .
C3 C 0.1751(8) 0.2594(5) 0.4331(4) 0.029(2) Uani 1 1 d . . .
C4 C 0.2241(8) 0.3068(4) 0.3896(5) 0.027(2) Uani 1 1 d . . .
C5 C 0.2953(8) 0.2716(4) 0.3493(5) 0.028(2) Uani 1 1 d . . .
C6 C 0.3578(8) 0.1484(5) 0.3441(5) 0.040(3) Uani 1 1 d . . .
H6A H 0.4300 0.1446 0.3792 0.060 Uiso 1 1 calc R . .
H6B H 0.3713 0.1576 0.2952 0.060 Uiso 1 1 calc R . .
H6C H 0.3161 0.1081 0.3427 0.060 Uiso 1 1 calc R . .
C7 C 0.1982(10) 0.1369(5) 0.4607(5) 0.050(3) Uani 1 1 d . . .
H7A H 0.2572 0.1334 0.5055 0.074 Uiso 1 1 calc R . .
H7B H 0.2009 0.0994 0.4295 0.074 Uiso 1 1 calc R . .
H7C H 0.1244 0.1390 0.4738 0.074 Uiso 1 1 calc R . .
C8 C 0.1063(9) 0.2768(5) 0.4900(5) 0.044(3) Uani 1 1 d . . .
H8A H 0.1572 0.2842 0.5376 0.066 Uiso 1 1 calc R . .
H8B H 0.0549 0.2415 0.4944 0.066 Uiso 1 1 calc R . .
H8C H 0.0627 0.3158 0.4745 0.066 Uiso 1 1 calc R . .
C9 C 0.2143(9) 0.3791(5) 0.3926(6) 0.050(3) Uani 1 1 d . . .
H9A H 0.2740 0.3960 0.4318 0.075 Uiso 1 1 calc R . .
H9B H 0.1407 0.3906 0.4023 0.075 Uiso 1 1 calc R . .
H9C H 0.2218 0.3974 0.3455 0.075 Uiso 1 1 calc R . .
C10 C 0.3702(9) 0.3007(6) 0.3037(6) 0.053(3) Uani 1 1 d . . .
H10A H 0.4436 0.3107 0.3351 0.080 Uiso 1 1 calc R . .
H10B H 0.3357 0.3401 0.2807 0.080 Uiso 1 1 calc R . .
H10C H 0.3801 0.2703 0.2656 0.080 Uiso 1 1 calc R . .
C11 C -0.1801(9) 0.0742(5) 0.2236(5) 0.042(3) Uani 1 1 d . . .
C12 C -0.2085(9) 0.0964(5) 0.2912(6) 0.040(3) Uani 1 1 d . . .
C13 C -0.1316(9) 0.0661(5) 0.3507(5) 0.042(3) Uani 1 1 d . . .
C14 C -0.0588(8) 0.0260(5) 0.3219(6) 0.037(2) Uani 1 1 d . . .
C15 C -0.0897(8) 0.0302(5) 0.2426(6) 0.039(3) Uani 1 1 d . . .
C16 C -0.2415(11) 0.0881(7) 0.1464(6) 0.082(5) Uani 1 1 d . . .
H16A H -0.3029 0.0572 0.1318 0.123 Uiso 1 1 calc R . .
H16B H -0.1892 0.0845 0.1132 0.123 Uiso 1 1 calc R . .
H16C H -0.2725 0.1316 0.1437 0.123 Uiso 1 1 calc R . .
C17 C -0.3042(11) 0.1414(7) 0.2972(9) 0.095(5) Uani 1 1 d . . .
H17A H -0.3718 0.1163 0.2986 0.142 Uiso 1 1 calc R . .
H17B H -0.3195 0.1701 0.2547 0.142 Uiso 1 1 calc R . .
H17C H -0.2831 0.1667 0.3423 0.142 Uiso 1 1 calc R . .
C18 C -0.1409(13) 0.0733(8) 0.4323(6) 0.094(6) Uani 1 1 d . . .
H18A H -0.1899 0.0396 0.4445 0.141 Uiso 1 1 calc R . .
H18B H -0.1728 0.1154 0.4394 0.141 Uiso 1 1 calc R . .
H18C H -0.0659 0.0695 0.4642 0.141 Uiso 1 1 calc R . .
C19 C 0.0264(12) -0.0183(6) 0.3665(8) 0.083(4) Uani 1 1 d . . .
H19A H -0.0093 -0.0595 0.3725 0.124 Uiso 1 1 calc R . .
H19B H 0.0558 0.0007 0.4149 0.124 Uiso 1 1 calc R . .
H19C H 0.0884 -0.0251 0.3413 0.124 Uiso 1 1 calc R . .
C20 C -0.0445(13) -0.0117(6) 0.1883(8) 0.085(5) Uani 1 1 d . . .
H20A H -0.0869 -0.0520 0.1807 0.128 Uiso 1 1 calc R . .
H20B H 0.0353 -0.0210 0.2079 0.128 Uiso 1 1 calc R . .
H20C H -0.0529 0.0110 0.1414 0.128 Uiso 1 1 calc R . .
C21 C -0.2439(8) 0.3559(5) 0.2703(5) 0.031(2) Uani 1 1 d . . .
C22 C -0.1724(8) 0.4053(4) 0.2449(5) 0.026(2) Uani 1 1 d . . .
C23 C -0.1082(8) 0.4343(4) 0.3105(5) 0.031(2) Uani 1 1 d . . .
C24 C -0.1381(8) 0.4049(5) 0.3728(5) 0.033(2) Uani 1 1 d . . .
C25 C -0.2183(7) 0.3577(4) 0.3486(5) 0.025(2) Uani 1 1 d . . .
C26 C -0.3421(8) 0.3240(5) 0.2215(6) 0.040(3) Uani 1 1 d . . .
H26A H -0.4114 0.3468 0.2245 0.060 Uiso 1 1 calc R . .
H26B H -0.3472 0.2795 0.2372 0.060 Uiso 1 1 calc R . .
H26C H -0.3321 0.3248 0.1707 0.060 Uiso 1 1 calc R . .
C27 C -0.1884(10) 0.4299(5) 0.1678(5) 0.052(3) Uani 1 1 d . . .
H27A H -0.2342 0.4690 0.1626 0.078 Uiso 1 1 calc R . .
H27B H -0.2265 0.3973 0.1335 0.078 Uiso 1 1 calc R . .
H27C H -0.1148 0.4396 0.1569 0.078 Uiso 1 1 calc R . .
C28 C -0.0249(10) 0.4902(5) 0.3126(7) 0.060(3) Uani 1 1 d . . .
H28A H -0.0210 0.5021 0.2624 0.090 Uiso 1 1 calc R . .
H28B H 0.0498 0.4771 0.3396 0.090 Uiso 1 1 calc R . .
H28C H -0.0506 0.5271 0.3371 0.090 Uiso 1 1 calc R . .
C29 C -0.0936(11) 0.4247(6) 0.4522(6) 0.058(3) Uani 1 1 d . . .
H29A H -0.1256 0.3966 0.4846 0.087 Uiso 1 1 calc R . .
H29B H -0.1152 0.4691 0.4590 0.087 Uiso 1 1 calc R . .
H29C H -0.0114 0.4210 0.4642 0.087 Uiso 1 1 calc R . .
C30 C -0.2758(10) 0.3162(5) 0.3976(6) 0.050(3) Uani 1 1 d . . .
H30A H -0.3279 0.2863 0.3671 0.075 Uiso 1 1 calc R . .
H30B H -0.3175 0.3438 0.4250 0.075 Uiso 1 1 calc R . .
H30C H -0.2187 0.2920 0.4321 0.075 Uiso 1 1 calc R . .
C31 C 0.1418(8) 0.2382(4) 0.0526(4) 0.027(2) Uani 1 1 d . . .
C32 C 0.1114(7) 0.1712(4) 0.0604(4) 0.027(2) Uani 1 1 d . . .
C33 C 0.2132(8) 0.1388(5) 0.0979(5) 0.031(2) Uani 1 1 d . . .
C34 C 0.3002(8) 0.1839(5) 0.1119(5) 0.030(2) Uani 1 1 d . . .
C35 C 0.2617(7) 0.2461(4) 0.0850(5) 0.024(2) Uani 1 1 d . . .
C36 C 0.0702(8) 0.2868(5) -0.0005(5) 0.035(2) Uani 1 1 d . . .
H36A H 0.0907 0.2845 -0.0485 0.052 Uiso 1 1 calc R . .
H36B H 0.0843 0.3302 0.0194 0.052 Uiso 1 1 calc R . .
H36C H -0.0098 0.2765 -0.0061 0.052 Uiso 1 1 calc R . .
C37 C 0.0008(8) 0.1401(5) 0.0241(5) 0.038(2) Uani 1 1 d . . .
H37A H 0.0103 0.1170 -0.0199 0.057 Uiso 1 1 calc R . .
H37B H -0.0570 0.1732 0.0103 0.057 Uiso 1 1 calc R . .
H37C H -0.0223 0.1100 0.0584 0.057 Uiso 1 1 calc R . .
C38 C 0.2212(10) 0.0685(5) 0.1166(6) 0.046(3) Uani 1 1 d . . .
H38A H 0.2981 0.0583 0.1425 0.069 Uiso 1 1 calc R . .
H38B H 0.2021 0.0432 0.0714 0.069 Uiso 1 1 calc R . .
H38C H 0.1686 0.0583 0.1481 0.069 Uiso 1 1 calc R . .
C39 C 0.4231(8) 0.1692(5) 0.1478(5) 0.040(3) Uani 1 1 d . . .
H39A H 0.4304 0.1239 0.1618 0.060 Uiso 1 1 calc R . .
H39B H 0.4466 0.1960 0.1916 0.060 Uiso 1 1 calc R . .
H39C H 0.4709 0.1784 0.1129 0.060 Uiso 1 1 calc R . .
C40 C 0.3337(9) 0.3055(5) 0.0841(6) 0.043(3) Uani 1 1 d . . .
H40A H 0.4106 0.2968 0.1110 0.065 Uiso 1 1 calc R . .
H40B H 0.3021 0.3411 0.1074 0.065 Uiso 1 1 calc R . .
H40C H 0.3346 0.3168 0.0333 0.065 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'
Cl Cl 0.1484 0.1585 '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'
In In -0.7276 1.3100 '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
C1 Ru1 C3 64.0(3) . . ?
C1 Ru1 C4 64.6(3) . . ?
C3 Ru1 C4 39.1(3) . . ?
C1 Ru1 C5 39.0(3) . . ?
C3 Ru1 C5 64.8(3) . . ?
C4 Ru1 C5 38.5(3) . . ?
C1 Ru1 C2 37.9(3) . . ?
C3 Ru1 C2 37.8(3) . . ?
C4 Ru1 C2 64.2(3) . . ?
C5 Ru1 C2 64.2(3) . . ?
C1 Ru1 In1 109.0(2) . . ?
C3 Ru1 In1 113.7(3) . . ?
C4 Ru1 In1 152.8(2) . . ?
C5 Ru1 In1 147.2(2) . . ?
C2 Ru1 In1 94.1(2) . . ?
C1 Ru1 In3 107.0(2) . . ?
C3 Ru1 In3 162.2(3) . . ?
C4 Ru1 In3 123.7(2) . . ?
C5 Ru1 In3 98.3(2) . . ?
C2 Ru1 In3 141.6(2) . . ?
In1 Ru1 In3 83.50(3) . . ?
C1 Ru1 In2 163.0(2) . . ?
C3 Ru1 In2 103.3(2) . . ?
C4 Ru1 In2 98.3(2) . . ?
C5 Ru1 In2 126.6(2) . . ?
C2 Ru1 In2 136.5(2) . . ?
In1 Ru1 In2 86.13(4) . . ?
In3 Ru1 In2 81.75(3) . . ?
C11 In1 C12 33.4(3) . . ?
C11 In1 C13 54.6(3) . . ?
C12 In1 C13 32.8(3) . . ?
C11 In1 C15 32.5(3) . . ?
C12 In1 C15 54.2(3) . . ?
C13 In1 C15 53.9(3) . . ?
C11 In1 C14 54.5(3) . . ?
C12 In1 C14 54.1(3) . . ?
C13 In1 C14 32.0(3) . . ?
C15 In1 C14 33.0(3) . . ?
C11 In1 Ru1 158.1(2) . . ?
C12 In1 Ru1 146.3(2) . . ?
C13 In1 Ru1 141.3(2) . . ?
C15 In1 Ru1 159.4(2) . . ?
C14 In1 Ru1 147.3(2) . . ?
C21 In2 C22 35.6(3) . . ?
C21 In2 Ru1 160.9(2) . . ?
C22 In2 Ru1 158.3(2) . . ?
C21 In2 Cl1 92.7(2) . . ?
C22 In2 Cl1 91.5(2) . . ?
Ru1 In2 Cl1 97.75(6) . . ?
C31 In3 C32 34.7(3) . . ?
C31 In3 Ru1 166.2(2) . . ?
C32 In3 Ru1 149.5(2) . . ?
C31 In3 Cl1 92.7(2) . . ?
C32 In3 Cl1 92.3(2) . . ?
Ru1 In3 Cl1 99.41(5) . . ?
In3 Cl1 In2 73.40(6) . . ?
C2 C1 C5 108.4(7) . . ?
C2 C1 C6 125.2(8) . . ?
C5 C1 C6 126.0(8) . . ?
C2 C1 Ru1 71.7(5) . . ?
C5 C1 Ru1 71.1(5) . . ?
C6 C1 Ru1 128.7(6) . . ?
C1 C2 C3 109.3(8) . . ?
C1 C2 C7 126.1(8) . . ?
C3 C2 C7 124.2(8) . . ?
C1 C2 Ru1 70.4(5) . . ?
C3 C2 Ru1 71.0(5) . . ?
C7 C2 Ru1 130.4(7) . . ?
C2 C3 C4 107.8(7) . . ?
C2 C3 C8 127.3(9) . . ?
C4 C3 C8 124.5(9) . . ?
C2 C3 Ru1 71.3(4) . . ?
C4 C3 Ru1 70.5(5) . . ?
C8 C3 Ru1 130.2(7) . . ?
C5 C4 C3 107.4(7) . . ?
C5 C4 C9 125.4(9) . . ?
C3 C4 C9 126.9(8) . . ?
C5 C4 Ru1 70.8(5) . . ?
C3 C4 Ru1 70.4(5) . . ?
C9 C4 Ru1 129.4(6) . . ?
C4 C5 C1 107.1(7) . . ?
C4 C5 C10 125.9(9) . . ?
C1 C5 C10 126.7(9) . . ?
C4 C5 Ru1 70.7(5) . . ?
C1 C5 Ru1 69.9(5) . . ?
C10 C5 Ru1 129.2(7) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 107.7(9) . . ?
C15 C11 C16 124.4(11) . . ?
C12 C11 C16 127.5(12) . . ?
C15 C11 In1 74.9(6) . . ?
C12 C11 In1 73.9(6) . . ?
C16 C11 In1 122.4(7) . . ?
C13 C12 C11 107.1(9) . . ?
C13 C12 C17 126.6(11) . . ?
C11 C12 C17 126.2(12) . . ?
C13 C12 In1 73.9(6) . . ?
C11 C12 In1 72.7(5) . . ?
C17 C12 In1 120.5(8) . . ?
C14 C13 C12 109.0(9) . . ?
C14 C13 C18 127.9(12) . . ?
C12 C13 C18 122.8(11) . . ?
C14 C13 In1 74.3(6) . . ?
C12 C13 In1 73.2(5) . . ?
C18 C13 In1 123.6(7) . . ?
C13 C14 C15 107.9(9) . . ?
C13 C14 C19 124.8(11) . . ?
C15 C14 C19 126.9(11) . . ?
C13 C14 In1 73.7(6) . . ?
C15 C14 In1 73.4(5) . . ?
C19 C14 In1 123.9(7) . . ?
C11 C15 C14 108.2(9) . . ?
C11 C15 C20 125.0(11) . . ?
C14 C15 C20 126.3(11) . . ?
C11 C15 In1 72.6(6) . . ?
C14 C15 In1 73.6(5) . . ?
C20 C15 In1 125.8(7) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C21 C22 107.0(8) . . ?
C25 C21 C26 127.3(8) . . ?
C22 C21 C26 124.0(8) . . ?
C25 C21 In2 89.0(5) . . ?
C22 C21 In2 72.3(5) . . ?
C26 C21 In2 116.5(6) . . ?
C23 C22 C21 105.6(7) . . ?
C23 C22 C27 127.4(9) . . ?
C21 C22 C27 125.3(9) . . ?
C23 C22 In2 89.0(5) . . ?
C21 C22 In2 72.1(5) . . ?
C27 C22 In2 116.7(6) . . ?
C24 C23 C22 109.0(8) . . ?
C24 C23 C28 125.8(9) . . ?
C22 C23 C28 125.2(8) . . ?
C25 C24 C23 108.8(8) . . ?
C25 C24 C29 125.9(9) . . ?
C23 C24 C29 125.3(9) . . ?
C24 C25 C21 109.6(8) . . ?
C24 C25 C30 125.7(8) . . ?
C21 C25 C30 124.7(8) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C35 108.5(7) . . ?
C32 C31 C36 124.8(8) . . ?
C35 C31 C36 124.4(8) . . ?
C32 C31 In3 76.7(4) . . ?
C35 C31 In3 88.7(5) . . ?
C36 C31 In3 116.1(6) . . ?
C33 C32 C31 106.7(8) . . ?
C33 C32 C37 126.7(9) . . ?
C31 C32 C37 125.7(8) . . ?
C33 C32 In3 90.5(5) . . ?
C31 C32 In3 68.5(4) . . ?
C37 C32 In3 115.2(5) . . ?
C34 C33 C32 108.0(8) . . ?
C34 C33 C38 127.1(9) . . ?
C32 C33 C38 124.9(9) . . ?
C33 C34 C35 111.5(9) . . ?
C33 C34 C39 125.1(9) . . ?
C35 C34 C39 123.3(9) . . ?
C34 C35 C31 105.4(8) . . ?
C34 C35 C40 126.6(9) . . ?
C31 C35 C40 127.8(8) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
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
Ru1 C1 2.177(9) . ?
Ru1 C3 2.189(8) . ?
Ru1 C4 2.192(9) . ?
Ru1 C5 2.193(9) . ?
Ru1 C2 2.193(8) . ?
Ru1 In1 2.5573(11) . ?
Ru1 In3 2.5823(12) . ?
Ru1 In2 2.5849(11) . ?
In1 C11 2.493(10) . ?
In1 C12 2.509(9) . ?
In1 C13 2.518(9) . ?
In1 C15 2.523(9) . ?
In1 C14 2.525(9) . ?
In2 C21 2.409(9) . ?
In2 C22 2.413(8) . ?
In2 Cl1 2.860(2) . ?
In3 C31 2.362(8) . ?
In3 C32 2.470(8) . ?
In3 Cl1 2.797(3) . ?
C1 C2 1.418(12) . ?
C1 C5 1.457(12) . ?
C1 C6 1.529(12) . ?
C2 C3 1.418(13) . ?
C2 C7 1.506(12) . ?
C3 C4 1.467(13) . ?
C3 C8 1.514(12) . ?
C4 C5 1.446(12) . ?
C4 C9 1.499(13) . ?
C5 C10 1.485(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C15 1.403(15) . ?
C11 C12 1.437(14) . ?
C11 C16 1.487(13) . ?
C12 C13 1.421(15) . ?
C12 C17 1.503(16) . ?
C13 C14 1.391(14) . ?
C13 C18 1.541(14) . ?
C14 C15 1.433(14) . ?
C14 C19 1.487(15) . ?
C15 C20 1.512(14) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 C25 1.413(12) . ?
C21 C22 1.474(12) . ?
C21 C26 1.478(13) . ?
C22 C23 1.422(13) . ?
C22 C27 1.486(12) . ?
C23 C24 1.415(12) . ?
C23 C28 1.524(14) . ?
C24 C25 1.378(13) . ?
C24 C29 1.505(13) . ?
C25 C30 1.516(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 C32 1.445(12) . ?
C31 C35 1.448(13) . ?
C31 C36 1.534(12) . ?
C32 C33 1.437(13) . ?
C32 C37 1.502(13) . ?
C33 C34 1.384(13) . ?
C33 C38 1.490(13) . ?
C34 C35 1.418(12) . ?
C34 C39 1.517(13) . ?
C35 C40 1.504(13) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
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
C1 Ru1 In1 C11 -150.8(8) . . . . ?
C3 Ru1 In1 C11 140.0(8) . . . . ?
C4 Ru1 In1 C11 137.8(9) . . . . ?
C5 Ru1 In1 C11 -140.3(8) . . . . ?
C2 Ru1 In1 C11 173.5(8) . . . . ?
In3 Ru1 In1 C11 -45.0(7) . . . . ?
In2 Ru1 In1 C11 37.1(7) . . . . ?
C1 Ru1 In1 C12 137.0(5) . . . . ?
C3 Ru1 In1 C12 67.8(5) . . . . ?
C4 Ru1 In1 C12 65.6(7) . . . . ?
C5 Ru1 In1 C12 147.5(6) . . . . ?
C2 Ru1 In1 C12 101.3(5) . . . . ?
In3 Ru1 In1 C12 -117.2(5) . . . . ?
In2 Ru1 In1 C12 -35.1(5) . . . . ?
C1 Ru1 In1 C13 80.3(5) . . . . ?
C3 Ru1 In1 C13 11.1(5) . . . . ?
C4 Ru1 In1 C13 9.0(7) . . . . ?
C5 Ru1 In1 C13 90.8(6) . . . . ?
C2 Ru1 In1 C13 44.7(5) . . . . ?
In3 Ru1 In1 C13 -173.9(4) . . . . ?
In2 Ru1 In1 C13 -91.7(4) . . . . ?
C1 Ru1 In1 C15 -49.7(8) . . . . ?
C3 Ru1 In1 C15 -118.9(8) . . . . ?
C4 Ru1 In1 C15 -121.1(9) . . . . ?
C5 Ru1 In1 C15 -39.2(8) . . . . ?
C2 Ru1 In1 C15 -85.4(8) . . . . ?
In3 Ru1 In1 C15 56.1(7) . . . . ?
In2 Ru1 In1 C15 138.2(7) . . . . ?
C1 Ru1 In1 C14 24.8(5) . . . . ?
C3 Ru1 In1 C14 -44.4(5) . . . . ?
C4 Ru1 In1 C14 -46.6(7) . . . . ?
C5 Ru1 In1 C14 35.3(6) . . . . ?
C2 Ru1 In1 C14 -10.9(5) . . . . ?
In3 Ru1 In1 C14 130.6(5) . . . . ?
In2 Ru1 In1 C14 -147.3(5) . . . . ?
C1 Ru1 In2 C21 -93.6(11) . . . . ?
C3 Ru1 In2 C21 -53.4(8) . . . . ?
C4 Ru1 In2 C21 -92.9(7) . . . . ?
C5 Ru1 In2 C21 -121.7(8) . . . . ?
C2 Ru1 In2 C21 -31.9(8) . . . . ?
In1 Ru1 In2 C21 60.0(7) . . . . ?
In3 Ru1 In2 C21 144.0(7) . . . . ?
C1 Ru1 In2 C22 29.2(9) . . . . ?
C3 Ru1 In2 C22 69.4(6) . . . . ?
C4 Ru1 In2 C22 29.8(6) . . . . ?
C5 Ru1 In2 C22 1.0(6) . . . . ?
C2 Ru1 In2 C22 90.8(6) . . . . ?
In1 Ru1 In2 C22 -177.2(5) . . . . ?
In3 Ru1 In2 C22 -93.2(5) . . . . ?
C1 Ru1 In2 Cl1 143.7(8) . . . . ?
C3 Ru1 In2 Cl1 -176.1(3) . . . . ?
C4 Ru1 In2 Cl1 144.4(2) . . . . ?
C5 Ru1 In2 Cl1 115.6(3) . . . . ?
C2 Ru1 In2 Cl1 -154.6(4) . . . . ?
In1 Ru1 In2 Cl1 -62.69(7) . . . . ?
In3 Ru1 In2 Cl1 21.29(6) . . . . ?
C1 Ru1 In3 C31 -35.4(10) . . . . ?
C3 Ru1 In3 C31 21.5(12) . . . . ?
C4 Ru1 In3 C31 35.1(10) . . . . ?
C5 Ru1 In3 C31 3.6(10) . . . . ?
C2 Ru1 In3 C31 -54.9(10) . . . . ?
In1 Ru1 In3 C31 -143.4(9) . . . . ?
In2 Ru1 In3 C31 129.6(9) . . . . ?
C1 Ru1 In3 C32 61.8(5) . . . . ?
C3 Ru1 In3 C32 118.7(9) . . . . ?
C4 Ru1 In3 C32 132.3(5) . . . . ?
C5 Ru1 In3 C32 100.8(5) . . . . ?
C2 Ru1 In3 C32 42.3(6) . . . . ?
In1 Ru1 In3 C32 -46.2(4) . . . . ?
In2 Ru1 In3 C32 -133.2(4) . . . . ?
C1 Ru1 In3 Cl1 173.1(3) . . . . ?
C3 Ru1 In3 Cl1 -130.0(8) . . . . ?
C4 Ru1 In3 Cl1 -116.4(3) . . . . ?
C5 Ru1 In3 Cl1 -147.9(2) . . . . ?
C2 Ru1 In3 Cl1 153.6(4) . . . . ?
In1 Ru1 In3 Cl1 65.11(7) . . . . ?
In2 Ru1 In3 Cl1 -21.90(6) . . . . ?
C31 In3 Cl1 In2 -153.1(2) . . . . ?
C32 In3 Cl1 In2 172.1(2) . . . . ?
Ru1 In3 Cl1 In2 20.37(6) . . . . ?
C21 In2 Cl1 In3 175.7(2) . . . . ?
C22 In2 Cl1 In3 140.1(2) . . . . ?
Ru1 In2 Cl1 In3 -20.25(6) . . . . ?
C3 Ru1 C1 C2 36.3(5) . . . . ?
C4 Ru1 C1 C2 79.9(5) . . . . ?
C5 Ru1 C1 C2 117.7(7) . . . . ?
In1 Ru1 C1 C2 -71.4(5) . . . . ?
In3 Ru1 C1 C2 -160.2(4) . . . . ?
In2 Ru1 C1 C2 80.6(9) . . . . ?
C3 Ru1 C1 C5 -81.4(5) . . . . ?
C4 Ru1 C1 C5 -37.7(5) . . . . ?
C2 Ru1 C1 C5 -117.7(7) . . . . ?
In1 Ru1 C1 C5 171.0(4) . . . . ?
In3 Ru1 C1 C5 82.1(5) . . . . ?
In2 Ru1 C1 C5 -37.0(10) . . . . ?
C3 Ru1 C1 C6 157.2(9) . . . . ?
C4 Ru1 C1 C6 -159.2(9) . . . . ?
C5 Ru1 C1 C6 -121.4(10) . . . . ?
C2 Ru1 C1 C6 120.9(11) . . . . ?
In1 Ru1 C1 C6 49.5(8) . . . . ?
In3 Ru1 C1 C6 -39.3(9) . . . . ?
In2 Ru1 C1 C6 -158.5(6) . . . . ?
C5 C1 C2 C3 1.4(10) . . . . ?
C6 C1 C2 C3 174.4(8) . . . . ?
Ru1 C1 C2 C3 -60.6(6) . . . . ?
C5 C1 C2 C7 -171.6(8) . . . . ?
C6 C1 C2 C7 1.4(14) . . . . ?
Ru1 C1 C2 C7 126.4(9) . . . . ?
C5 C1 C2 Ru1 62.0(6) . . . . ?
C6 C1 C2 Ru1 -125.0(9) . . . . ?
C3 Ru1 C2 C1 -119.6(8) . . . . ?
C4 Ru1 C2 C1 -81.2(6) . . . . ?
C5 Ru1 C2 C1 -38.2(5) . . . . ?
In1 Ru1 C2 C1 116.1(5) . . . . ?
In3 Ru1 C2 C1 31.3(7) . . . . ?
In2 Ru1 C2 C1 -155.2(4) . . . . ?
C1 Ru1 C2 C3 119.6(8) . . . . ?
C4 Ru1 C2 C3 38.4(5) . . . . ?
C5 Ru1 C2 C3 81.4(6) . . . . ?
In1 Ru1 C2 C3 -124.3(5) . . . . ?
In3 Ru1 C2 C3 150.9(4) . . . . ?
In2 Ru1 C2 C3 -35.6(7) . . . . ?
C1 Ru1 C2 C7 -121.3(11) . . . . ?
C3 Ru1 C2 C7 119.1(11) . . . . ?
C4 Ru1 C2 C7 157.6(10) . . . . ?
C5 Ru1 C2 C7 -159.5(10) . . . . ?
In1 Ru1 C2 C7 -5.2(9) . . . . ?
In3 Ru1 C2 C7 -89.9(9) . . . . ?
In2 Ru1 C2 C7 83.6(9) . . . . ?
C1 C2 C3 C4 -1.2(10) . . . . ?
C7 C2 C3 C4 172.1(8) . . . . ?
Ru1 C2 C3 C4 -61.4(6) . . . . ?
C1 C2 C3 C8 -173.1(9) . . . . ?
C7 C2 C3 C8 0.2(15) . . . . ?
Ru1 C2 C3 C8 126.7(10) . . . . ?
C1 C2 C3 Ru1 60.3(6) . . . . ?
C7 C2 C3 Ru1 -126.5(9) . . . . ?
C1 Ru1 C3 C2 -36.4(5) . . . . ?
C4 Ru1 C3 C2 -117.5(8) . . . . ?
C5 Ru1 C3 C2 -79.8(6) . . . . ?
In1 Ru1 C3 C2 64.1(5) . . . . ?
In3 Ru1 C3 C2 -99.4(9) . . . . ?
In2 Ru1 C3 C2 155.7(5) . . . . ?
C1 Ru1 C3 C4 81.1(5) . . . . ?
C5 Ru1 C3 C4 37.7(5) . . . . ?
C2 Ru1 C3 C4 117.5(8) . . . . ?
In1 Ru1 C3 C4 -178.4(4) . . . . ?
In3 Ru1 C3 C4 18.1(11) . . . . ?
In2 Ru1 C3 C4 -86.8(5) . . . . ?
C1 Ru1 C3 C8 -159.8(10) . . . . ?
C4 Ru1 C3 C8 119.1(11) . . . . ?
C5 Ru1 C3 C8 156.8(10) . . . . ?
C2 Ru1 C3 C8 -123.4(12) . . . . ?
In1 Ru1 C3 C8 -59.3(10) . . . . ?
In3 Ru1 C3 C8 137.2(8) . . . . ?
In2 Ru1 C3 C8 32.3(10) . . . . ?
C2 C3 C4 C5 0.5(10) . . . . ?
C8 C3 C4 C5 172.6(8) . . . . ?
Ru1 C3 C4 C5 -61.4(6) . . . . ?
C2 C3 C4 C9 -173.0(8) . . . . ?
C8 C3 C4 C9 -0.9(15) . . . . ?
Ru1 C3 C4 C9 125.1(9) . . . . ?
C2 C3 C4 Ru1 61.9(6) . . . . ?
C8 C3 C4 Ru1 -125.9(9) . . . . ?
C1 Ru1 C4 C5 38.2(5) . . . . ?
C3 Ru1 C4 C5 117.4(7) . . . . ?
C2 Ru1 C4 C5 80.3(5) . . . . ?
In1 Ru1 C4 C5 120.6(5) . . . . ?
In3 Ru1 C4 C5 -56.0(5) . . . . ?
In2 Ru1 C4 C5 -141.6(5) . . . . ?
C1 Ru1 C4 C3 -79.3(5) . . . . ?
C5 Ru1 C4 C3 -117.4(7) . . . . ?
C2 Ru1 C4 C3 -37.1(5) . . . . ?
In1 Ru1 C4 C3 3.2(8) . . . . ?
In3 Ru1 C4 C3 -173.5(4) . . . . ?
In2 Ru1 C4 C3 100.9(5) . . . . ?
C1 Ru1 C4 C9 158.7(10) . . . . ?
C3 Ru1 C4 C9 -122.1(11) . . . . ?
C5 Ru1 C4 C9 120.5(11) . . . . ?
C2 Ru1 C4 C9 -159.2(10) . . . . ?
In1 Ru1 C4 C9 -118.9(8) . . . . ?
In3 Ru1 C4 C9 64.5(9) . . . . ?
In2 Ru1 C4 C9 -21.1(9) . . . . ?
C3 C4 C5 C1 0.4(9) . . . . ?
C9 C4 C5 C1 174.0(8) . . . . ?
Ru1 C4 C5 C1 -60.8(6) . . . . ?
C3 C4 C5 C10 -173.9(9) . . . . ?
C9 C4 C5 C10 -0.3(15) . . . . ?
Ru1 C4 C5 C10 125.0(9) . . . . ?
C3 C4 C5 Ru1 61.2(6) . . . . ?
C9 C4 C5 Ru1 -125.2(9) . . . . ?
C2 C1 C5 C4 -1.1(9) . . . . ?
C6 C1 C5 C4 -174.1(9) . . . . ?
Ru1 C1 C5 C4 61.3(6) . . . . ?
C2 C1 C5 C10 173.1(9) . . . . ?
C6 C1 C5 C10 0.1(14) . . . . ?
Ru1 C1 C5 C10 -124.5(9) . . . . ?
C2 C1 C5 Ru1 -62.4(6) . . . . ?
C6 C1 C5 Ru1 124.7(9) . . . . ?
C1 Ru1 C5 C4 -117.4(7) . . . . ?
C3 Ru1 C5 C4 -38.3(5) . . . . ?
C2 Ru1 C5 C4 -80.3(5) . . . . ?
In1 Ru1 C5 C4 -133.3(5) . . . . ?
In3 Ru1 C5 C4 135.8(5) . . . . ?
In2 Ru1 C5 C4 49.9(6) . . . . ?
C3 Ru1 C5 C1 79.1(5) . . . . ?
C4 Ru1 C5 C1 117.4(7) . . . . ?
C2 Ru1 C5 C1 37.1(5) . . . . ?
In1 Ru1 C5 C1 -15.9(7) . . . . ?
In3 Ru1 C5 C1 -106.8(4) . . . . ?
In2 Ru1 C5 C1 167.3(4) . . . . ?
C1 Ru1 C5 C10 121.5(11) . . . . ?
C3 Ru1 C5 C10 -159.3(10) . . . . ?
C4 Ru1 C5 C10 -121.1(11) . . . . ?
C2 Ru1 C5 C10 158.7(10) . . . . ?
In1 Ru1 C5 C10 105.6(9) . . . . ?
In3 Ru1 C5 C10 14.7(9) . . . . ?
In2 Ru1 C5 C10 -71.2(10) . . . . ?
C12 In1 C11 C15 -113.9(8) . . . . ?
C13 In1 C11 C15 -76.6(6) . . . . ?
C14 In1 C11 C15 -37.1(6) . . . . ?
Ru1 In1 C11 C15 140.0(6) . . . . ?
C13 In1 C11 C12 37.3(6) . . . . ?
C15 In1 C11 C12 113.9(8) . . . . ?
C14 In1 C11 C12 76.9(6) . . . . ?
Ru1 In1 C11 C12 -106.1(7) . . . . ?
C12 In1 C11 C16 124.6(14) . . . . ?
C13 In1 C11 C16 161.9(13) . . . . ?
C15 In1 C11 C16 -121.4(13) . . . . ?
C14 In1 C11 C16 -158.5(12) . . . . ?
Ru1 In1 C11 C16 18.6(16) . . . . ?
C15 C11 C12 C13 1.5(11) . . . . ?
C16 C11 C12 C13 174.8(10) . . . . ?
In1 C11 C12 C13 -66.4(7) . . . . ?
C15 C11 C12 C17 -176.6(10) . . . . ?
C16 C11 C12 C17 -3.3(17) . . . . ?
In1 C11 C12 C17 115.5(11) . . . . ?
C15 C11 C12 In1 67.9(7) . . . . ?
C16 C11 C12 In1 -118.8(10) . . . . ?
C11 In1 C12 C13 114.3(9) . . . . ?
C15 In1 C12 C13 77.1(6) . . . . ?
C14 In1 C12 C13 36.1(6) . . . . ?
Ru1 In1 C12 C13 -105.8(6) . . . . ?
C13 In1 C12 C11 -114.3(9) . . . . ?
C15 In1 C12 C11 -37.2(6) . . . . ?
C14 In1 C12 C11 -78.2(6) . . . . ?
Ru1 In1 C12 C11 139.9(5) . . . . ?
C11 In1 C12 C17 -122.3(13) . . . . ?
C13 In1 C12 C17 123.4(13) . . . . ?
C15 In1 C12 C17 -159.5(12) . . . . ?
C14 In1 C12 C17 159.5(12) . . . . ?
Ru1 In1 C12 C17 17.6(13) . . . . ?
C11 C12 C13 C14 -0.6(11) . . . . ?
C17 C12 C13 C14 177.4(10) . . . . ?
In1 C12 C13 C14 -66.2(7) . . . . ?
C11 C12 C13 C18 -174.9(9) . . . . ?
C17 C12 C13 C18 3.2(17) . . . . ?
In1 C12 C13 C18 119.5(10) . . . . ?
C11 C12 C13 In1 65.6(6) . . . . ?
C17 C12 C13 In1 -116.3(11) . . . . ?
C11 In1 C13 C14 78.0(7) . . . . ?
C12 In1 C13 C14 115.9(8) . . . . ?
C15 In1 C13 C14 37.7(6) . . . . ?
Ru1 In1 C13 C14 -122.8(5) . . . . ?
C11 In1 C13 C12 -38.0(6) . . . . ?
C15 In1 C13 C12 -78.3(6) . . . . ?
C14 In1 C13 C12 -115.9(8) . . . . ?
Ru1 In1 C13 C12 121.2(5) . . . . ?
C11 In1 C13 C18 -156.6(13) . . . . ?
C12 In1 C13 C18 -118.6(13) . . . . ?
C15 In1 C13 C18 163.1(13) . . . . ?
C14 In1 C13 C18 125.4(14) . . . . ?
Ru1 In1 C13 C18 2.6(13) . . . . ?
C12 C13 C14 C15 -0.4(11) . . . . ?
C18 C13 C14 C15 173.4(10) . . . . ?
In1 C13 C14 C15 -66.0(6) . . . . ?
C12 C13 C14 C19 -174.2(10) . . . . ?
C18 C13 C14 C19 -0.3(17) . . . . ?
In1 C13 C14 C19 120.3(10) . . . . ?
C12 C13 C14 In1 65.6(7) . . . . ?
C18 C13 C14 In1 -120.6(11) . . . . ?
C11 In1 C14 C13 -78.5(7) . . . . ?
C12 In1 C14 C13 -37.0(6) . . . . ?
C15 In1 C14 C13 -114.9(8) . . . . ?
Ru1 In1 C14 C13 103.6(6) . . . . ?
C11 In1 C14 C15 36.5(6) . . . . ?
C12 In1 C14 C15 77.9(6) . . . . ?
C13 In1 C14 C15 114.9(8) . . . . ?
Ru1 In1 C14 C15 -141.5(5) . . . . ?
C11 In1 C14 C19 160.2(12) . . . . ?
C12 In1 C14 C19 -158.4(11) . . . . ?
C13 In1 C14 C19 -121.4(13) . . . . ?
C15 In1 C14 C19 123.7(13) . . . . ?
Ru1 In1 C14 C19 -17.8(13) . . . . ?
C12 C11 C15 C14 -1.7(10) . . . . ?
C16 C11 C15 C14 -175.3(9) . . . . ?
In1 C11 C15 C14 65.5(6) . . . . ?
C12 C11 C15 C20 170.9(9) . . . . ?
C16 C11 C15 C20 -2.7(16) . . . . ?
In1 C11 C15 C20 -121.9(10) . . . . ?
C12 C11 C15 In1 -67.2(7) . . . . ?
C16 C11 C15 In1 119.2(10) . . . . ?
C13 C14 C15 C11 1.4(11) . . . . ?
C19 C14 C15 C11 175.0(10) . . . . ?
In1 C14 C15 C11 -64.8(7) . . . . ?
C13 C14 C15 C20 -171.2(10) . . . . ?
C19 C14 C15 C20 2.4(16) . . . . ?
In1 C14 C15 C20 122.6(10) . . . . ?
C13 C14 C15 In1 66.2(7) . . . . ?
C19 C14 C15 In1 -120.2(10) . . . . ?
C12 In1 C15 C11 38.3(6) . . . . ?
C13 In1 C15 C11 79.2(6) . . . . ?
C14 In1 C15 C11 115.7(8) . . . . ?
Ru1 In1 C15 C11 -137.1(6) . . . . ?
C11 In1 C15 C14 -115.7(8) . . . . ?
C12 In1 C15 C14 -77.4(6) . . . . ?
C13 In1 C15 C14 -36.5(6) . . . . ?
Ru1 In1 C15 C14 107.2(7) . . . . ?
C11 In1 C15 C20 121.0(13) . . . . ?
C12 In1 C15 C20 159.3(13) . . . . ?
C13 In1 C15 C20 -159.8(13) . . . . ?
C14 In1 C15 C20 -123.3(14) . . . . ?
Ru1 In1 C15 C20 -16.1(16) . . . . ?
C22 In2 C21 C25 -108.2(8) . . . . ?
Ru1 In2 C21 C25 39.6(11) . . . . ?
Cl1 In2 C21 C25 163.0(5) . . . . ?
Ru1 In2 C21 C22 147.8(6) . . . . ?
Cl1 In2 C21 C22 -88.8(5) . . . . ?
C22 In2 C21 C26 119.8(9) . . . . ?
Ru1 In2 C21 C26 -92.4(9) . . . . ?
Cl1 In2 C21 C26 31.0(7) . . . . ?
C25 C21 C22 C23 -0.4(10) . . . . ?
C26 C21 C22 C23 165.8(8) . . . . ?
In2 C21 C22 C23 -83.7(6) . . . . ?
C25 C21 C22 C27 -166.2(8) . . . . ?
C26 C21 C22 C27 0.0(14) . . . . ?
In2 C21 C22 C27 110.5(8) . . . . ?
C25 C21 C22 In2 83.3(6) . . . . ?
C26 C21 C22 In2 -110.5(8) . . . . ?
C21 In2 C22 C23 106.8(7) . . . . ?
Ru1 In2 C22 C23 -45.1(8) . . . . ?
Cl1 In2 C22 C23 -160.7(5) . . . . ?
Ru1 In2 C22 C21 -151.8(5) . . . . ?
Cl1 In2 C22 C21 92.6(5) . . . . ?
C21 In2 C22 C27 -121.1(10) . . . . ?
Ru1 In2 C22 C27 87.1(10) . . . . ?
Cl1 In2 C22 C27 -28.5(8) . . . . ?
C21 C22 C23 C24 -0.1(10) . . . . ?
C27 C22 C23 C24 165.2(9) . . . . ?
In2 C22 C23 C24 -71.2(7) . . . . ?
C21 C22 C23 C28 -177.5(8) . . . . ?
C27 C22 C23 C28 -12.1(15) . . . . ?
In2 C22 C23 C28 111.4(9) . . . . ?
C22 C23 C24 C25 0.6(10) . . . . ?
C28 C23 C24 C25 178.0(9) . . . . ?
C22 C23 C24 C29 -176.4(9) . . . . ?
C28 C23 C24 C29 0.9(15) . . . . ?
C23 C24 C25 C21 -0.9(10) . . . . ?
C29 C24 C25 C21 176.1(9) . . . . ?
C23 C24 C25 C30 -177.9(9) . . . . ?
C29 C24 C25 C30 -0.8(16) . . . . ?
C22 C21 C25 C24 0.8(10) . . . . ?
C26 C21 C25 C24 -164.8(9) . . . . ?
In2 C21 C25 C24 72.0(7) . . . . ?
C22 C21 C25 C30 177.8(9) . . . . ?
C26 C21 C25 C30 12.2(15) . . . . ?
In2 C21 C25 C30 -111.0(9) . . . . ?
Ru1 In3 C31 C32 117.9(9) . . . . ?
Cl1 In3 C31 C32 -90.2(5) . . . . ?
C32 In3 C31 C35 -109.3(7) . . . . ?
Ru1 In3 C31 C35 8.6(13) . . . . ?
Cl1 In3 C31 C35 160.5(5) . . . . ?
C32 In3 C31 C36 122.5(10) . . . . ?
Ru1 In3 C31 C36 -119.6(9) . . . . ?
Cl1 In3 C31 C36 32.3(7) . . . . ?
C35 C31 C32 C33 0.3(9) . . . . ?
C36 C31 C32 C33 163.5(8) . . . . ?
In3 C31 C32 C33 -83.8(6) . . . . ?
C35 C31 C32 C37 -169.7(7) . . . . ?
C36 C31 C32 C37 -6.5(13) . . . . ?
In3 C31 C32 C37 106.2(8) . . . . ?
C35 C31 C32 In3 84.1(6) . . . . ?
C36 C31 C32 In3 -112.7(8) . . . . ?
C31 In3 C32 C33 107.7(8) . . . . ?
Ru1 In3 C32 C33 -47.8(8) . . . . ?
Cl1 In3 C32 C33 -160.8(5) . . . . ?
Ru1 In3 C32 C31 -155.5(4) . . . . ?
Cl1 In3 C32 C31 91.4(5) . . . . ?
C31 In3 C32 C37 -120.6(9) . . . . ?
Ru1 In3 C32 C37 83.9(8) . . . . ?
Cl1 In3 C32 C37 -29.2(7) . . . . ?
C31 C32 C33 C34 0.1(9) . . . . ?
C37 C32 C33 C34 169.9(8) . . . . ?
In3 C32 C33 C34 -67.7(6) . . . . ?
C31 C32 C33 C38 -179.2(8) . . . . ?
C37 C32 C33 C38 -9.3(13) . . . . ?
In3 C32 C33 C38 113.1(8) . . . . ?
C32 C33 C34 C35 -0.4(10) . . . . ?
C38 C33 C34 C35 178.8(8) . . . . ?
C32 C33 C34 C39 -177.3(7) . . . . ?
C38 C33 C34 C39 1.9(14) . . . . ?
C33 C34 C35 C31 0.5(9) . . . . ?
C39 C34 C35 C31 177.5(7) . . . . ?
C33 C34 C35 C40 -174.3(8) . . . . ?
C39 C34 C35 C40 2.7(13) . . . . ?
C32 C31 C35 C34 -0.5(9) . . . . ?
C36 C31 C35 C34 -163.8(8) . . . . ?
In3 C31 C35 C34 75.1(6) . . . . ?
C32 C31 C35 C40 174.2(8) . . . . ?
C36 C31 C35 C40 10.9(14) . . . . ?
In3 C31 C35 C40 -110.2(8) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 13.4 1.4
2 0.000 0.500 0.000 217.1 88.6
3 0.500 0.000 0.500 217.0 92.0
4 0.500 0.500 0.500 13.4 1.4
