#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/51/1515130.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_1515130
loop_
_publ_author_name
'Kilbas, Benan'
'Mirtschin, Sebastian'
'Scopelliti, Rosario'
'Severin, Kay'
_publ_section_title
;
 A solvent-responsive coordination cage
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              701
_journal_paper_doi               10.1039/c1sc00779c
_journal_volume                  3
_journal_year                    2012
_chemical_formula_moiety         'C40 H46 N2 O14 Ru2'
_chemical_formula_sum            'C40 H46 N2 O14 Ru2'
_chemical_formula_weight         980.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 102.022(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.769(3)
_cell_length_b                   15.938(3)
_cell_length_c                   13.3495(11)
_cell_measurement_reflns_used    225
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     4946.3(12)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega 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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0258
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38422
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0269
_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)+(0.0378P)²+9.9229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                5080
_reflns_number_total             5677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00779c.txt
_cod_data_source_block           bk24f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        4946.5(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1515130
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ru1 Ru 0.144541(6) -0.089992(9) -0.072313(11) 0.01178(6) Uani 1 1 d .
O1 O 0.11043(6) 0.01966(8) -0.02117(11) 0.0156(3) Uani 1 1 d .
O2 O 0.18371(6) 0.10955(9) -0.02677(12) 0.0205(3) Uani 1 1 d .
O3 O 0.04400(6) 0.14006(8) 0.02476(10) 0.0143(3) Uani 1 1 d .
O4 O -0.06197(6) 0.12757(8) 0.05933(10) 0.0151(3) Uani 1 1 d .
O5 O -0.06541(7) 0.26617(9) 0.09589(13) 0.0268(3) Uani 1 1 d .
O6 O 0.15604(6) 0.29348(9) 0.04538(12) 0.0224(3) Uani 1 1 d .
O7 O 0.04664(7) 0.35788(9) 0.08697(12) 0.0238(3) Uani 1 1 d .
N1 N 0.09989(7) -0.04528(11) -0.21412(13) 0.0168(3) Uani 1 1 d .
C1 C 0.13516(8) 0.09260(11) -0.01389(15) 0.0139(4) Uani 1 1 d .
C2 C 0.09876(8) 0.16126(12) 0.01477(14) 0.0146(4) Uani 1 1 d .
C3 C 0.10806(8) 0.24532(12) 0.03777(15) 0.0164(4) Uani 1 1 d .
C4 C 0.05613(9) 0.27619(12) 0.06301(16) 0.0173(4) Uani 1 1 d .
C5 C 0.01849(8) 0.21038(12) 0.05498(15) 0.0161(4) Uani 1 1 d .
C6 C -0.04142(9) 0.20307(12) 0.07201(15) 0.0164(4) Uani 1 1 d .
C7 C 0.17725(10) 0.30520(15) -0.04726(18) 0.0268(5) Uani 1 1 d .
H7A H 0.1882 0.2508 -0.0715 0.040 Uiso 1 1 calc R
H7B H 0.2109 0.3423 -0.0334 0.040 Uiso 1 1 calc R
H7C H 0.1471 0.3305 -0.0998 0.040 Uiso 1 1 calc R
C8 C 0.07126(14) 0.37786(17) 0.1917(2) 0.0406(6) Uani 1 1 d .
H8A H 0.0560 0.3395 0.2369 0.061 Uiso 1 1 calc R
H8B H 0.0615 0.4357 0.2060 0.061 Uiso 1 1 calc R
H8C H 0.1132 0.3719 0.2038 0.061 Uiso 1 1 calc R
C9 C 0.06928(8) -0.01422(12) -0.28151(15) 0.0147(4) Uani 1 1 d .
C10 C 0.02960(8) 0.02798(12) -0.36432(14) 0.0158(4) Uani 1 1 d .
H10A H 0.0173 0.0813 -0.3393 0.024 Uiso 1 1 calc R
H10B H -0.0041 -0.0078 -0.3882 0.024 Uiso 1 1 calc R
H10C H 0.0490 0.0388 -0.4211 0.024 Uiso 1 1 calc R
C11 C 0.21394(8) -0.13798(13) -0.14213(15) 0.0178(4) Uani 1 1 d .
C12 C 0.23455(8) -0.06748(13) -0.07868(15) 0.0170(4) Uani 1 1 d .
H12 H 0.2529 -0.0224 -0.1058 0.020 Uiso 1 1 calc R
C13 C 0.22785(8) -0.06437(13) 0.02387(15) 0.0169(4) Uani 1 1 d .
H13 H 0.2413 -0.0165 0.0642 0.020 Uiso 1 1 calc R
C14 C 0.20134(8) -0.13124(13) 0.06908(15) 0.0159(4) Uani 1 1 d .
C15 C 0.18240(8) -0.20201(12) 0.00630(15) 0.0167(4) Uani 1 1 d .
H15 H 0.1652 -0.2478 0.0343 0.020 Uiso 1 1 calc R
C16 C 0.18851(8) -0.20614(13) -0.09786(16) 0.0176(4) Uani 1 1 d .
H16 H 0.1756 -0.2544 -0.1378 0.021 Uiso 1 1 calc R
C17 C 0.21638(10) -0.13713(14) -0.25368(16) 0.0234(4) Uani 1 1 d .
H17A H 0.2102 -0.0798 -0.2802 0.035 Uiso 1 1 calc R
H17B H 0.1863 -0.1739 -0.2917 0.035 Uiso 1 1 calc R
H17C H 0.2541 -0.1571 -0.2619 0.035 Uiso 1 1 calc R
C18 C 0.19074(9) -0.12028(13) 0.17695(15) 0.0183(4) Uani 1 1 d .
H18 H 0.1761 -0.0619 0.1817 0.022 Uiso 1 1 calc R
C19 C 0.14542(10) -0.18011(15) 0.20193(17) 0.0239(4) Uani 1 1 d .
H19A H 0.1105 -0.1768 0.1480 0.036 Uiso 1 1 calc R
H19B H 0.1363 -0.1643 0.2677 0.036 Uiso 1 1 calc R
H19C H 0.1603 -0.2376 0.2062 0.036 Uiso 1 1 calc R
C20 C 0.24757(9) -0.12759(15) 0.25589(16) 0.0230(4) Uani 1 1 d .
H20A H 0.2640 -0.1835 0.2515 0.034 Uiso 1 1 calc R
H20B H 0.2404 -0.1190 0.3248 0.034 Uiso 1 1 calc R
H20C H 0.2746 -0.0850 0.2417 0.034 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'
N N 0.0061 0.0033 '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'
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
N1 Ru1 O4 82.23(6) . 5
N1 Ru1 O1 81.57(6) . .
O4 Ru1 O1 77.24(5) 5 .
N1 Ru1 C13 134.57(7) . .
O4 Ru1 C13 139.74(7) 5 .
O1 Ru1 C13 91.01(7) . .
N1 Ru1 C15 143.03(7) . .
O4 Ru1 C15 91.49(7) 5 .
O1 Ru1 C15 132.62(7) . .
C13 Ru1 C15 68.40(8) . .
N1 Ru1 C14 172.44(7) . .
O4 Ru1 C14 105.32(7) 5 .
O1 Ru1 C14 100.42(6) . .
C13 Ru1 C14 38.54(8) . .
C15 Ru1 C14 38.14(7) . .
N1 Ru1 C16 108.42(7) . .
O4 Ru1 C16 104.92(7) 5 .
O1 Ru1 C16 169.93(7) . .
C13 Ru1 C16 81.04(8) . .
C15 Ru1 C16 38.30(7) . .
C14 Ru1 C16 69.51(7) . .
N1 Ru1 C12 102.98(7) . .
O4 Ru1 C12 172.37(6) 5 .
O1 Ru1 C12 108.85(7) . .
C13 Ru1 C12 37.86(8) . .
C15 Ru1 C12 80.99(8) . .
C14 Ru1 C12 69.45(7) . .
C16 Ru1 C12 68.28(8) . .
N1 Ru1 C11 91.09(7) . .
O4 Ru1 C11 137.40(7) 5 .
O1 Ru1 C11 143.47(7) . .
C13 Ru1 C11 69.00(8) . .
C15 Ru1 C11 69.26(7) . .
C14 Ru1 C11 82.99(7) . .
C16 Ru1 C11 38.08(8) . .
C12 Ru1 C11 38.11(8) . .
C1 O1 Ru1 124.80(12) . .
C5 O3 C2 108.18(15) . .
C6 O4 Ru1 126.08(12) . 5
C3 O6 C7 116.52(16) . .
C4 O7 C8 112.63(17) . .
C9 N1 Ru1 167.77(16) . .
O2 C1 O1 127.54(18) . .
O2 C1 C2 118.99(17) . .
O1 C1 C2 113.47(17) . .
O3 C2 C3 109.07(16) . .
O3 C2 C1 117.03(16) . .
C3 C2 C1 133.87(18) . .
O6 C3 C2 131.00(18) . .
O6 C3 C4 122.58(17) . .
C2 C3 C4 106.24(17) . .
C5 C4 O7 127.57(19) . .
C5 C4 C3 107.43(17) . .
O7 C4 C3 124.96(18) . .
C4 C5 O3 109.08(17) . .
C4 C5 C6 132.60(18) . .
O3 C5 C6 118.32(16) . .
O5 C6 O4 127.61(19) . .
O5 C6 C5 118.95(18) . .
O4 C6 C5 113.45(16) . .
O6 C7 H7A 109.5 . .
O6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
O6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O7 C8 H8A 109.5 . .
O7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
O7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N1 C9 C10 177.5(2) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C16 C11 C12 118.30(18) . .
C16 C11 C17 121.57(19) . .
C12 C11 C17 120.04(19) . .
C16 C11 Ru1 70.68(11) . .
C12 C11 Ru1 70.71(11) . .
C17 C11 Ru1 127.26(14) . .
C13 C12 C11 120.53(19) . .
C13 C12 Ru1 70.09(11) . .
C11 C12 Ru1 71.18(11) . .
C13 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
Ru1 C12 H12 131.9 . .
C12 C13 C14 122.03(19) . .
C12 C13 Ru1 72.05(11) . .
C14 C13 Ru1 71.41(11) . .
C12 C13 H13 119.0 . .
C14 C13 H13 119.0 . .
Ru1 C13 H13 130.3 . .
C15 C14 C13 117.05(18) . .
C15 C14 C18 123.65(18) . .
C13 C14 C18 119.12(18) . .
C15 C14 Ru1 70.48(11) . .
C13 C14 Ru1 70.05(11) . .
C18 C14 Ru1 126.11(13) . .
C14 C15 C16 121.75(19) . .
C14 C15 Ru1 71.38(11) . .
C16 C15 Ru1 71.54(11) . .
C14 C15 H15 119.1 . .
C16 C15 H15 119.1 . .
Ru1 C15 H15 130.8 . .
C15 C16 C11 120.31(19) . .
C15 C16 Ru1 70.16(11) . .
C11 C16 Ru1 71.23(11) . .
C15 C16 H16 119.8 . .
C11 C16 H16 119.8 . .
Ru1 C16 H16 131.6 . .
C11 C17 H17A 109.5 . .
C11 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C11 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C14 C18 C19 113.46(18) . .
C14 C18 C20 110.20(17) . .
C19 C18 C20 111.27(17) . .
C14 C18 H18 107.2 . .
C19 C18 H18 107.2 . .
C20 C18 H18 107.2 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N1 2.0931(17) .
Ru1 O4 2.0933(14) 5
Ru1 O1 2.0996(14) .
Ru1 C13 2.1628(19) .
Ru1 C15 2.1691(19) .
Ru1 C14 2.1808(19) .
Ru1 C16 2.1873(19) .
Ru1 C12 2.1883(19) .
Ru1 C11 2.1945(19) .
O1 C1 1.297(2) .
O2 C1 1.232(2) .
O3 C5 1.374(2) .
O3 C2 1.378(2) .
O4 C6 1.297(2) .
O4 Ru1 2.0933(14) 5
O5 C6 1.230(2) .
O6 C3 1.361(2) .
O6 C7 1.441(3) .
O7 C4 1.371(2) .
O7 C8 1.434(3) .
N1 C9 1.145(3) .
C1 C2 1.493(3) .
C2 C3 1.382(3) .
C3 C4 1.433(3) .
C4 C5 1.368(3) .
C5 C6 1.493(3) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.459(3) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C16 1.430(3) .
C11 C12 1.431(3) .
C11 C17 1.502(3) .
C12 C13 1.412(3) .
C12 H12 0.9500 .
C13 C14 1.434(3) .
C13 H13 0.9500 .
C14 C15 1.421(3) .
C14 C18 1.523(3) .
C15 C16 1.429(3) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.527(3) .
C18 C20 1.535(3) .
C18 H18 1.0000 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
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
N1 Ru1 O1 C1 -88.78(15) .
O4 Ru1 O1 C1 -172.66(15) 5
C13 Ru1 O1 C1 46.20(15) .
C15 Ru1 O1 C1 107.25(16) .
C14 Ru1 O1 C1 83.82(15) .
C16 Ru1 O1 C1 83.8(4) .
C12 Ru1 O1 C1 12.14(16) .
C11 Ru1 O1 C1 -8.5(2) .
O4 Ru1 N1 C9 50.9(8) 5
O1 Ru1 N1 C9 -27.3(8) .
C13 Ru1 N1 C9 -110.3(8) .
C15 Ru1 N1 C9 133.0(7) .
C16 Ru1 N1 C9 154.1(8) .
C12 Ru1 N1 C9 -134.8(8) .
C11 Ru1 N1 C9 -171.4(8) .
Ru1 O1 C1 O2 -6.5(3) .
Ru1 O1 C1 C2 174.29(12) .
C5 O3 C2 C3 -0.5(2) .
C5 O3 C2 C1 177.73(16) .
O2 C1 C2 O3 177.71(17) .
O1 C1 C2 O3 -3.0(2) .
O2 C1 C2 C3 -4.6(3) .
O1 C1 C2 C3 174.7(2) .
C7 O6 C3 C2 64.6(3) .
C7 O6 C3 C4 -121.1(2) .
O3 C2 C3 O6 175.08(19) .
C1 C2 C3 O6 -2.7(4) .
O3 C2 C3 C4 0.1(2) .
C1 C2 C3 C4 -177.8(2) .
C8 O7 C4 C5 101.0(3) .
C8 O7 C4 C3 -81.5(3) .
O6 C3 C4 C5 -175.13(18) .
C2 C3 C4 C5 0.4(2) .
O6 C3 C4 O7 6.9(3) .
C2 C3 C4 O7 -177.53(19) .
O7 C4 C5 O3 177.14(19) .
C3 C4 C5 O3 -0.7(2) .
O7 C4 C5 C6 -2.6(4) .
C3 C4 C5 C6 179.5(2) .
C2 O3 C5 C4 0.8(2) .
C2 O3 C5 C6 -179.45(16) .
Ru1 O4 C6 O5 1.7(3) 5
Ru1 O4 C6 C5 -178.55(12) 5
C4 C5 C6 O5 2.0(3) .
O3 C5 C6 O5 -177.70(18) .
C4 C5 C6 O4 -177.8(2) .
O3 C5 C6 O4 2.5(3) .
N1 Ru1 C11 C16 -119.21(12) .
O4 Ru1 C11 C16 -39.54(16) 5
O1 Ru1 C11 C16 163.55(11) .
C13 Ru1 C11 C16 102.67(13) .
C15 Ru1 C11 C16 28.70(11) .
C14 Ru1 C11 C16 65.50(12) .
C12 Ru1 C11 C16 130.91(17) .
N1 Ru1 C11 C12 109.88(12) .
O4 Ru1 C11 C12 -170.45(10) 5
O1 Ru1 C11 C12 32.64(17) .
C13 Ru1 C11 C12 -28.24(12) .
C15 Ru1 C11 C12 -102.21(13) .
C14 Ru1 C11 C12 -65.41(12) .
C16 Ru1 C11 C12 -130.91(17) .
N1 Ru1 C11 C17 -3.72(19) .
O4 Ru1 C11 C17 76.0(2) 5
O1 Ru1 C11 C17 -81.0(2) .
C13 Ru1 C11 C17 -141.8(2) .
C15 Ru1 C11 C17 144.2(2) .
C14 Ru1 C11 C17 -179.0(2) .
C16 Ru1 C11 C17 115.5(2) .
C12 Ru1 C11 C17 -113.6(2) .
C16 C11 C12 C13 -2.3(3) .
C17 C11 C12 C13 174.38(18) .
Ru1 C11 C12 C13 51.79(16) .
C16 C11 C12 Ru1 -54.10(15) .
C17 C11 C12 Ru1 122.58(18) .
N1 Ru1 C12 C13 151.26(12) .
O1 Ru1 C12 C13 65.87(13) .
C15 Ru1 C12 C13 -66.22(12) .
C14 Ru1 C12 C13 -28.50(12) .
C16 Ru1 C12 C13 -103.84(13) .
C11 Ru1 C12 C13 -133.96(18) .
N1 Ru1 C12 C11 -74.78(12) .
O1 Ru1 C12 C11 -160.17(11) .
C13 Ru1 C12 C11 133.96(18) .
C15 Ru1 C12 C11 67.74(12) .
C14 Ru1 C12 C11 105.46(13) .
C16 Ru1 C12 C11 30.12(11) .
C11 C12 C13 C14 1.0(3) .
Ru1 C12 C13 C14 53.28(16) .
C11 C12 C13 Ru1 -52.28(16) .
N1 Ru1 C13 C12 -41.12(16) .
O4 Ru1 C13 C12 168.48(10) 5
O1 Ru1 C13 C12 -120.25(12) .
C15 Ru1 C13 C12 103.58(13) .
C14 Ru1 C13 C12 134.20(18) .
C16 Ru1 C13 C12 65.95(12) .
C11 Ru1 C13 C12 28.42(12) .
N1 Ru1 C13 C14 -175.32(11) .
O4 Ru1 C13 C14 34.29(16) 5
O1 Ru1 C13 C14 105.55(12) .
C15 Ru1 C13 C14 -30.62(11) .
C16 Ru1 C13 C14 -68.25(12) .
C12 Ru1 C13 C14 -134.20(18) .
C11 Ru1 C13 C14 -105.78(13) .
C12 C13 C14 C15 0.7(3) .
Ru1 C13 C14 C15 54.24(15) .
C12 C13 C14 C18 -174.60(17) .
Ru1 C13 C14 C18 -121.03(16) .
C12 C13 C14 Ru1 -53.56(17) .
O4 Ru1 C14 C15 72.24(12) 5
O1 Ru1 C14 C15 151.72(11) .
C13 Ru1 C14 C15 -129.94(17) .
C16 Ru1 C14 C15 -28.28(12) .
C12 Ru1 C14 C15 -101.91(13) .
C11 Ru1 C14 C15 -65.09(12) .
O4 Ru1 C14 C13 -157.83(11) 5
O1 Ru1 C14 C13 -78.34(12) .
C15 Ru1 C14 C13 129.94(17) .
C16 Ru1 C14 C13 101.65(13) .
C12 Ru1 C14 C13 28.02(12) .
C11 Ru1 C14 C13 64.84(12) .
O4 Ru1 C14 C18 -45.74(18) 5
O1 Ru1 C14 C18 33.74(18) .
C13 Ru1 C14 C18 112.1(2) .
C15 Ru1 C14 C18 -118.0(2) .
C16 Ru1 C14 C18 -146.26(19) .
C12 Ru1 C14 C18 140.11(19) .
C11 Ru1 C14 C18 176.93(18) .
C13 C14 C15 C16 -1.0(3) .
C18 C14 C15 C16 174.03(17) .
Ru1 C14 C15 C16 53.01(16) .
C13 C14 C15 Ru1 -54.02(15) .
C18 C14 C15 Ru1 121.01(18) .
N1 Ru1 C15 C14 167.72(11) .
O4 Ru1 C15 C14 -113.25(11) 5
O1 Ru1 C15 C14 -39.29(15) .
C13 Ru1 C15 C14 30.92(12) .
C16 Ru1 C15 C14 134.27(18) .
C12 Ru1 C15 C14 68.08(12) .
C11 Ru1 C15 C14 105.72(13) .
N1 Ru1 C15 C16 33.45(18) .
O4 Ru1 C15 C16 112.49(12) 5
O1 Ru1 C15 C16 -173.56(10) .
C13 Ru1 C15 C16 -103.35(13) .
C14 Ru1 C15 C16 -134.27(18) .
C12 Ru1 C15 C16 -66.19(12) .
C11 Ru1 C15 C16 -28.55(12) .
C14 C15 C16 C11 -0.3(3) .
Ru1 C15 C16 C11 52.62(16) .
C14 C15 C16 Ru1 -52.94(16) .
C12 C11 C16 C15 2.0(3) .
C17 C11 C16 C15 -174.65(18) .
Ru1 C11 C16 C15 -52.14(16) .
C12 C11 C16 Ru1 54.11(15) .
C17 C11 C16 Ru1 -122.52(18) .
N1 Ru1 C16 C15 -159.55(11) .
O4 Ru1 C16 C15 -72.92(12) 5
O1 Ru1 C16 C15 28.2(4) .
C13 Ru1 C16 C15 66.33(12) .
C14 Ru1 C16 C15 28.17(12) .
C12 Ru1 C16 C15 103.43(13) .
C11 Ru1 C16 C15 133.57(17) .
N1 Ru1 C16 C11 66.89(12) .
O4 Ru1 C16 C11 153.52(11) 5
O1 Ru1 C16 C11 -105.4(4) .
C13 Ru1 C16 C11 -67.24(12) .
C15 Ru1 C16 C11 -133.57(17) .
C14 Ru1 C16 C11 -105.39(13) .
C12 Ru1 C16 C11 -30.13(11) .
C15 C14 C18 C19 -14.6(3) .
C13 C14 C18 C19 160.31(17) .
Ru1 C14 C18 C19 74.7(2) .
C15 C14 C18 C20 110.9(2) .
C13 C14 C18 C20 -74.2(2) .
Ru1 C14 C18 C20 -159.74(15) .
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
_platon_squeeze_void_content
1 0.500 0.000 0.021 611 135 ' '
2 1.000 0.500 -0.006 611 135 ' '
