#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:01:31 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179910 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/06/7020619.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_7020619
loop_
_publ_author_name
'Vajpayee, Vaishali'
'Lee, Sunmi'
'Kim, Seol-Hee'
'Kang, Se Chan'
'Cook, Timothy R.'
'Kim, Hyunuk'
'Kim, Dong Wook'
'Verma, Shashi'
'Lah, Myoung Soo'
'Kim, In Su'
'Wang, Ming'
'Stang, Peter J.'
'Chi, Ki-Whan'
_publ_section_title
;
 Self-assembled metalla-rectangles bearing azodipyridyl ligands:
 synthesis, characterization and antitumor activity.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              466
_journal_page_last               475
_journal_paper_doi               10.1039/c2dt31014g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C76 H76 F12 N8 O20 Ru4 S4'
_chemical_formula_weight         2181.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                97.98(3)
_cell_angle_beta                 94.22(3)
_cell_angle_gamma                91.94(3)
_cell_formula_units_Z            2
_cell_length_a                   10.472(2)
_cell_length_b                   19.443(4)
_cell_length_c                   24.876(5)
_cell_measurement_reflns_used    20128
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.36
_cell_measurement_theta_min      1.34
_cell_volume                     4997.3(18)
_computing_cell_refinement       'HKL2000 (Z. Otwinowski and W. Minor, 1997)'
_computing_data_collection       'ADSC Quantum software'
_computing_data_reduction        'HKL2000 (Z. Otwinowski and W. Minor, 1997)'
_computing_molecular_graphics    'Materials Studio 4.1'
_computing_publication_material  'Materials Studio 4.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'bending magnet 6B MX beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90000
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15485
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.762
_exptl_absorpt_correction_T_max  0.8626
_exptl_absorpt_correction_T_min  0.7453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.632
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.191
_refine_ls_extinction_coef       0.0012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1166
_refine_ls_number_reflns         7974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0753
_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)+(0.1630P)²+41.5991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2389
_refine_ls_wR_factor_ref         0.2461
_reflns_number_gt                6572
_reflns_number_total             7974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31014g.txt
_cod_data_source_block           chitr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        4997.3(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7020619
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
Ru1 Ru 0.38559(11) -0.12280(5) 0.16997(4) 0.0397(5) Uani 1 1 d . . .
Ru2 Ru 0.47523(11) 0.25949(5) 0.32715(4) 0.0399(5) Uani 1 1 d . . .
Ru3 Ru 0.99178(11) 0.59637(5) 0.31847(4) 0.0423(5) Uani 1 1 d . . .
Ru4 Ru 0.93388(11) 0.21073(5) 0.16702(4) 0.0394(5) Uani 1 1 d . . .
O1A O 0.5314(8) -0.0469(5) 0.2000(4) 0.040(2) Uani 1 1 d . . .
O2A O 0.2852(8) -0.0444(4) 0.2115(3) 0.041(2) Uani 1 1 d . . .
O3A O 0.3448(8) 0.1757(5) 0.3134(3) 0.043(2) Uani 1 1 d . . .
O4A O 0.5858(9) 0.1768(5) 0.2984(3) 0.040(2) Uani 1 1 d . . .
N1A N 0.5193(12) 0.2274(5) 0.4038(4) 0.042(3) Uani 1 1 d . . .
N2A N 0.5826(13) 0.1535(5) 0.7521(4) 0.043(3) Uani 1 1 d . . .
N3A N 0.6035(13) 0.1868(6) 0.5625(5) 0.053(3) Uani 1 1 d . . .
N4A N 0.5107(13) 0.1874(6) 0.5910(5) 0.051(3) Uani 1 1 d . . .
C1A C 0.4952(14) 0.0062(8) 0.2286(5) 0.038(4) Uani 1 1 d . . .
C2A C 0.3537(15) 0.0077(7) 0.2360(5) 0.040(4) Uani 1 1 d . . .
C3A C 0.3019(14) 0.0638(7) 0.2669(5) 0.039(4) Uani 1 1 d . . .
H3A H 0.2139 0.0631 0.2738 0.047 Uiso 1 1 calc R . .
C4A C 0.3833(15) 0.1207(7) 0.2871(5) 0.040(4) Uani 1 1 d . . .
C5A C 0.5255(14) 0.1202(8) 0.2796(5) 0.036(3) Uani 1 1 d . . .
C6A C 0.5764(14) 0.0613(8) 0.2544(5) 0.046(4) Uani 1 1 d . . .
H6A H 0.6667 0.0579 0.2546 0.055 Uiso 1 1 calc R . .
C7A C 0.2268(14) -0.1371(7) 0.1079(5) 0.042(4) Uani 1 1 d . . .
C8A C 0.3324(14) -0.1087(7) 0.0857(5) 0.044(4) Uani 1 1 d . . .
H8A H 0.3277 -0.0600 0.0771 0.053 Uiso 1 1 calc R . .
C9A C 0.4538(14) -0.1374(7) 0.0891(5) 0.044(4) Uani 1 1 d . . .
H9A H 0.5310 -0.1098 0.0815 0.053 Uiso 1 1 calc R . .
C10A C 0.4700(16) -0.2007(7) 0.1135(5) 0.044(4) Uani 1 1 d . . .
C11A C 0.3630(15) -0.2305(7) 0.1320(5) 0.044(4) Uani 1 1 d . . .
H11A H 0.3772 -0.2672 0.1560 0.053 Uiso 1 1 calc R . .
C12A C 0.2418(13) -0.1995(7) 0.1315(5) 0.043(4) Uani 1 1 d . . .
H12A H 0.1733 -0.2163 0.1532 0.051 Uiso 1 1 calc R . .
C13A C 0.0996(13) -0.1025(8) 0.1107(6) 0.057(4) Uani 1 1 d . . .
H13A H 0.1135 -0.0523 0.1115 0.085 Uiso 1 1 calc R . .
H13B H 0.0605 -0.1116 0.1438 0.085 Uiso 1 1 calc R . .
H13C H 0.0424 -0.1213 0.0787 0.085 Uiso 1 1 calc R . .
C14A C 0.5960(15) -0.2335(7) 0.1134(6) 0.055(4) Uani 1 1 d . . .
H14A H 0.6027 -0.2577 0.1464 0.066 Uiso 1 1 calc R . .
C15A C 0.7129(14) -0.1818(8) 0.1197(5) 0.055(4) Uani 1 1 d . . .
H15A H 0.7203 -0.1627 0.0855 0.082 Uiso 1 1 calc R . .
H15B H 0.7908 -0.2059 0.1284 0.082 Uiso 1 1 calc R . .
H15C H 0.7019 -0.1439 0.1491 0.082 Uiso 1 1 calc R . .
C16A C 0.5963(15) -0.2906(7) 0.0646(5) 0.059(4) Uani 1 1 d . . .
H16A H 0.5335 -0.3278 0.0683 0.089 Uiso 1 1 calc R . .
H16B H 0.6818 -0.3094 0.0632 0.089 Uiso 1 1 calc R . .
H16C H 0.5739 -0.2711 0.0310 0.089 Uiso 1 1 calc R . .
C17A C 0.4895(16) 0.3127(7) 0.2549(5) 0.045(4) Uani 1 1 d . . .
C18A C 0.3641(15) 0.3143(7) 0.2701(6) 0.049(4) Uani 1 1 d . . .
H18A H 0.2954 0.2874 0.2450 0.058 Uiso 1 1 calc R . .
C19A C 0.3359(14) 0.3387(7) 0.3229(5) 0.043(4) Uani 1 1 d . . .
H19A H 0.2476 0.3295 0.3339 0.052 Uiso 1 1 calc R . .
C20A C 0.4364(16) 0.3661(7) 0.3648(6) 0.049(4) Uani 1 1 d . . .
C21A C 0.5642(14) 0.3645(6) 0.3499(5) 0.040(4) Uani 1 1 d . . .
H21A H 0.6357 0.3720 0.3793 0.048 Uiso 1 1 calc R . .
C22A C 0.5917(14) 0.3361(7) 0.2971(5) 0.044(4) Uani 1 1 d . . .
H22A H 0.6823 0.3259 0.2898 0.053 Uiso 1 1 calc R . .
C23A C 0.5201(15) 0.2803(8) 0.1986(5) 0.062(4) Uani 1 1 d . . .
H23A H 0.4519 0.2459 0.1832 0.093 Uiso 1 1 calc R . .
H23B H 0.6019 0.2574 0.2012 0.093 Uiso 1 1 calc R . .
H23C H 0.5264 0.3165 0.1751 0.093 Uiso 1 1 calc R . .
C24A C 0.3952(15) 0.3931(7) 0.4204(6) 0.055(4) Uani 1 1 d . . .
H24A H 0.3301 0.3590 0.4301 0.065 Uiso 1 1 calc R . .
C25A C 0.3325(15) 0.4615(8) 0.4183(6) 0.065(4) Uani 1 1 d . . .
H25A H 0.3956 0.4961 0.4100 0.098 Uiso 1 1 calc R . .
H25B H 0.2996 0.4773 0.4536 0.098 Uiso 1 1 calc R . .
H25C H 0.2615 0.4554 0.3898 0.098 Uiso 1 1 calc R . .
C26A C 0.5083(14) 0.4018(7) 0.4654(5) 0.055(4) Uani 1 1 d . . .
H26A H 0.5733 0.4350 0.4567 0.083 Uiso 1 1 calc R . .
H26B H 0.5465 0.3568 0.4674 0.083 Uiso 1 1 calc R . .
H26C H 0.4763 0.4190 0.5006 0.083 Uiso 1 1 calc R . .
C27A C 0.4235(15) 0.2058(7) 0.4317(5) 0.043(4) Uani 1 1 d . . .
H27A H 0.3386 0.2012 0.4149 0.052 Uiso 1 1 calc R . .
C28A C 0.4443(14) 0.1902(7) 0.4837(6) 0.047(4) Uani 1 1 d . . .
H28A H 0.3752 0.1749 0.5023 0.057 Uiso 1 1 calc R . .
C29A C 0.5648(17) 0.1970(7) 0.5078(5) 0.048(4) Uani 1 1 d . . .
C30A C 0.6678(16) 0.2155(7) 0.4791(6) 0.051(4) Uani 1 1 d . . .
H30A H 0.7535 0.2179 0.4949 0.062 Uiso 1 1 calc R . .
C31A C 0.6398(14) 0.2303(7) 0.4267(6) 0.050(4) Uani 1 1 d . . .
H31A H 0.7081 0.2428 0.4063 0.061 Uiso 1 1 calc R . .
C32A C 0.6808(15) 0.1551(6) 0.7208(6) 0.043(4) Uani 1 1 d . . .
H32A H 0.7646 0.1484 0.7360 0.051 Uiso 1 1 calc R . .
C33A C 0.6650(14) 0.1659(7) 0.6675(5) 0.043(4) Uani 1 1 d . . .
H33A H 0.7364 0.1663 0.6461 0.052 Uiso 1 1 calc R . .
C34A C 0.5433(15) 0.1762(7) 0.6454(6) 0.045(4) Uani 1 1 d . . .
C35A C 0.4420(15) 0.1778(7) 0.6788(6) 0.053(4) Uani 1 1 d . . .
H35A H 0.3582 0.1870 0.6651 0.064 Uiso 1 1 calc R . .
C36A C 0.4651(15) 0.1657(7) 0.7324(5) 0.047(4) Uani 1 1 d . . .
H36A H 0.3962 0.1661 0.7552 0.056 Uiso 1 1 calc R . .
O1B O 1.1052(9) 0.5190(5) 0.2840(3) 0.043(2) Uani 1 1 d . . .
O2B O 0.8572(8) 0.5203(5) 0.2822(3) 0.042(2) Uani 1 1 d . . .
O3B O 0.8249(9) 0.2969(5) 0.1838(3) 0.044(2) Uani 1 1 d . . .
O4B O 1.0723(8) 0.2913(5) 0.1908(3) 0.038(2) Uani 1 1 d . . .
N1B N 0.9408(11) 0.2439(5) 0.0902(4) 0.038(3) Uani 1 1 d . . .
N2B N 1.0173(13) 0.3734(5) -0.2401(5) 0.046(3) Uani 1 1 d . . .
N3B N 0.9380(14) 0.3121(6) -0.0627(5) 0.053(3) Uani 1 1 d . . .
N4B N 1.0428(14) 0.3197(6) -0.0822(5) 0.049(3) Uani 1 1 d . . .
C1B C 1.0469(14) 0.4645(8) 0.2586(5) 0.041(4) Uani 1 1 d . . .
C2B C 0.9013(15) 0.4651(7) 0.2568(5) 0.042(4) Uani 1 1 d . . .
C3B C 0.8254(13) 0.4098(7) 0.2279(5) 0.040(3) Uani 1 1 d . . .
H3B H 0.7350 0.4125 0.2229 0.048 Uiso 1 1 calc R . .
C4B C 0.8851(14) 0.3517(8) 0.2069(5) 0.041(4) Uani 1 1 d . . .
C5B C 1.0310(13) 0.3492(8) 0.2108(5) 0.036(3) Uani 1 1 d . . .
C6B C 1.1037(14) 0.4073(7) 0.2336(5) 0.041(4) Uani 1 1 d . . .
H6B H 1.1941 0.4080 0.2321 0.049 Uiso 1 1 calc R . .
C7B C 1.1417(15) 0.6452(7) 0.3768(5) 0.047(4) Uani 1 1 d . . .
C8B C 1.0776(17) 0.5909(7) 0.3993(5) 0.051(4) Uani 1 1 d . . .
H8B H 1.1258 0.5489 0.4058 0.061 Uiso 1 1 calc R . .
C9B C 0.9470(16) 0.5886(7) 0.4020(5) 0.048(4) Uani 1 1 d . . .
H9B H 0.9042 0.5446 0.4096 0.057 Uiso 1 1 calc R . .
C10B C 0.8698(15) 0.6390(7) 0.3810(5) 0.044(4) Uani 1 1 d . . .
C11B C 0.9315(16) 0.6944(7) 0.3604(5) 0.046(4) Uani 1 1 d . . .
H11B H 0.8783 0.7246 0.3391 0.055 Uiso 1 1 calc R . .
C12B C 1.0670(16) 0.6977(7) 0.3577(5) 0.050(4) Uani 1 1 d . . .
H12B H 1.1064 0.7307 0.3355 0.060 Uiso 1 1 calc R . .
C13B C 1.2838(15) 0.6443(8) 0.3709(6) 0.060(4) Uani 1 1 d . . .
H13D H 1.3303 0.6566 0.4068 0.090 Uiso 1 1 calc R . .
H13E H 1.3076 0.6781 0.3471 0.090 Uiso 1 1 calc R . .
H13F H 1.3060 0.5977 0.3549 0.090 Uiso 1 1 calc R . .
C14B C 0.7275(15) 0.6363(7) 0.3825(5) 0.053(4) Uani 1 1 d . . .
H14B H 0.6908 0.6589 0.3515 0.063 Uiso 1 1 calc R . .
C15B C 0.6628(17) 0.5644(8) 0.3780(6) 0.073(5) Uani 1 1 d . . .
H15D H 0.6946 0.5340 0.3475 0.109 Uiso 1 1 calc R . .
H15E H 0.5699 0.5678 0.3717 0.109 Uiso 1 1 calc R . .
H15F H 0.6822 0.5451 0.4119 0.109 Uiso 1 1 calc R . .
C16B C 0.6971(18) 0.6813(9) 0.4357(7) 0.083(5) Uani 1 1 d . . .
H16D H 0.7509 0.6682 0.4663 0.125 Uiso 1 1 calc R . .
H16E H 0.6066 0.6738 0.4418 0.125 Uiso 1 1 calc R . .
H16F H 0.7146 0.7304 0.4329 0.125 Uiso 1 1 calc R . .
C17B C 0.8673(14) 0.1028(6) 0.1326(5) 0.038(3) Uani 1 1 d . . .
C18B C 0.7871(14) 0.1301(6) 0.1738(6) 0.044(4) Uani 1 1 d . . .
H18B H 0.6955 0.1383 0.1631 0.053 Uiso 1 1 calc R . .
C19B C 0.8405(15) 0.1586(7) 0.2278(5) 0.047(4) Uani 1 1 d . . .
H19B H 0.7852 0.1859 0.2532 0.056 Uiso 1 1 calc R . .
C20B C 0.9746(15) 0.1612(7) 0.2406(5) 0.045(4) Uani 1 1 d . . .
C21B C 1.0536(15) 0.1359(6) 0.1984(6) 0.048(4) Uani 1 1 d . . .
H21B H 1.1481 0.1469 0.2042 0.057 Uiso 1 1 calc R . .
C22B C 1.0020(14) 0.1059(6) 0.1456(6) 0.044(4) Uani 1 1 d . . .
H22B H 1.0605 0.0970 0.1157 0.053 Uiso 1 1 calc R . .
C23B C 1.0336(15) 0.1936(8) 0.2947(5) 0.062(4) Uani 1 1 d . . .
H23D H 0.9714 0.2227 0.3136 0.092 Uiso 1 1 calc R . .
H23E H 1.1094 0.2224 0.2898 0.092 Uiso 1 1 calc R . .
H23F H 1.0589 0.1571 0.3163 0.092 Uiso 1 1 calc R . .
C24B C 0.8045(13) 0.0719(7) 0.0786(5) 0.046(4) Uani 1 1 d . . .
H24B H 0.7322 0.1013 0.0690 0.055 Uiso 1 1 calc R . .
C25B C 0.7479(16) -0.0017(8) 0.0852(7) 0.071(5) Uani 1 1 d . . .
H25D H 0.8164 -0.0294 0.0987 0.107 Uiso 1 1 calc R . .
H25E H 0.7102 -0.0249 0.0498 0.107 Uiso 1 1 calc R . .
H25F H 0.6817 0.0032 0.1111 0.107 Uiso 1 1 calc R . .
C26B C 0.8957(15) 0.0669(8) 0.0328(5) 0.063(5) Uani 1 1 d . . .
H26D H 0.9299 0.1135 0.0294 0.095 Uiso 1 1 calc R . .
H26E H 0.8490 0.0464 -0.0016 0.095 Uiso 1 1 calc R . .
H26F H 0.9666 0.0376 0.0414 0.095 Uiso 1 1 calc R . .
C27B C 1.0488(17) 0.2469(7) 0.0668(6) 0.053(4) Uani 1 1 d . . .
H27B H 1.1246 0.2338 0.0854 0.063 Uiso 1 1 calc R . .
C28B C 1.0581(14) 0.2687(7) 0.0152(5) 0.047(4) Uani 1 1 d . . .
H28B H 1.1376 0.2698 -0.0009 0.057 Uiso 1 1 calc R . .
C29B C 0.9467(17) 0.2884(7) -0.0110(5) 0.048(4) Uani 1 1 d . . .
C30B C 0.8315(16) 0.2852(7) 0.0135(6) 0.051(4) Uani 1 1 d . . .
H30B H 0.7541 0.2976 -0.0044 0.061 Uiso 1 1 calc R . .
C31B C 0.8314(15) 0.2635(6) 0.0648(6) 0.047(4) Uani 1 1 d . . .
H31B H 0.7537 0.2624 0.0822 0.057 Uiso 1 1 calc R . .
C32B C 0.9113(16) 0.3681(6) -0.2137(6) 0.047(4) Uani 1 1 d . . .
H32B H 0.8314 0.3759 -0.2320 0.056 Uiso 1 1 calc R . .
C33B C 0.9119(14) 0.3521(7) -0.1622(5) 0.045(4) Uani 1 1 d . . .
H33B H 0.8349 0.3487 -0.1446 0.054 Uiso 1 1 calc R . .
C34B C 1.0306(16) 0.3407(7) -0.1363(5) 0.047(4) Uani 1 1 d . . .
C35B C 1.1403(15) 0.3464(7) -0.1620(6) 0.045(4) Uani 1 1 d . . .
H35B H 1.2211 0.3391 -0.1442 0.054 Uiso 1 1 calc R . .
C36B C 1.1317(16) 0.3628(7) -0.2143(6) 0.048(4) Uani 1 1 d . . .
H36B H 1.2076 0.3667 -0.2326 0.058 Uiso 1 1 calc R . .
S1T S 0.3492(4) 0.1069(2) 0.10747(15) 0.0528(11) Uani 1 1 d . . .
O1T O 0.2590(10) 0.0545(5) 0.0794(4) 0.062(3) Uani 1 1 d . . .
O2T O 0.4543(10) 0.0814(6) 0.1372(4) 0.082(4) Uani 1 1 d . . .
O3T O 0.2931(10) 0.1674(5) 0.1337(4) 0.069(3) Uani 1 1 d . . .
C1T C 0.4244(17) 0.1405(10) 0.0542(8) 0.073(5) Uani 1 1 d . . .
F1T F 0.5143(10) 0.1891(5) 0.0718(4) 0.082(3) Uani 1 1 d . . .
F2T F 0.4836(9) 0.0880(6) 0.0224(3) 0.079(3) Uani 1 1 d . . .
F3T F 0.3402(9) 0.1655(5) 0.0197(4) 0.089(3) Uani 1 1 d . . .
S2T S 0.4937(4) 0.6207(2) 0.21916(17) 0.0626(12) Uani 1 1 d . . .
O4T O 0.5418(12) 0.6142(6) 0.1663(4) 0.089(4) Uani 1 1 d . . .
O5T O 0.3781(10) 0.6547(6) 0.2238(5) 0.090(4) Uani 1 1 d . . .
O6T O 0.5876(11) 0.6397(6) 0.2638(5) 0.083(3) Uani 1 1 d . . .
C2T C 0.4460(19) 0.5312(9) 0.2242(8) 0.070(5) Uani 1 1 d . . .
F4T F 0.4037(10) 0.5245(5) 0.2734(4) 0.085(3) Uani 1 1 d . . .
F5T F 0.5414(11) 0.4892(5) 0.2187(5) 0.112(4) Uani 1 1 d . . .
F6T F 0.3540(12) 0.5053(6) 0.1884(5) 0.112(4) Uani 1 1 d . . .
S3T S 0.9481(4) 0.8415(2) 0.26678(16) 0.0539(11) Uani 1 1 d . . .
O7T O 1.0134(9) 0.8248(5) 0.2180(4) 0.059(3) Uani 1 1 d . . .
O8T O 0.8230(10) 0.8081(5) 0.2668(4) 0.066(3) Uani 1 1 d . . .
O9T O 1.0287(10) 0.8443(5) 0.3170(4) 0.069(3) Uani 1 1 d . . .
C3T C 0.912(2) 0.9336(9) 0.2658(7) 0.072(5) Uani 1 1 d . . .
F7T F 0.8469(10) 0.9426(5) 0.2211(4) 0.092(3) Uani 1 1 d . . .
F8T F 0.8462(11) 0.9577(5) 0.3072(5) 0.100(3) Uani 1 1 d . . .
F9T F 1.0190(10) 0.9727(5) 0.2701(5) 0.091(3) Uani 1 1 d . . .
S4T S 0.9361(5) 0.3718(3) 0.38863(17) 0.0839(17) Uani 0.50 1 d P A 1
O10T O 0.8538(9) 0.3161(5) 0.3623(4) 0.056(3) Uani 0.50 1 d P A 1
O11T O 0.845(2) 0.4241(11) 0.4196(9) 0.045(6) Uani 0.50 1 d P A 1
O12T O 1.0098(14) 0.4122(7) 0.3623(4) 0.104(5) Uani 0.50 1 d P A 1
C4T C 1.017(3) 0.3387(15) 0.4428(13) 0.038(9) Uani 0.50 1 d P A 1
F10T F 1.092(3) 0.2927(13) 0.4257(8) 0.069(8) Uani 0.50 1 d P A 1
F11T F 0.9365(11) 0.3174(6) 0.4776(4) 0.104(4) Uani 0.50 1 d P A 1
F12T F 1.0933(19) 0.3882(12) 0.4755(8) 0.046(5) Uani 0.50 1 d P A 1
S42T S 0.9361(5) 0.3718(3) 0.38863(17) 0.0839(17) Uani 0.50 1 d P B 2
O102 O 0.8538(9) 0.3161(5) 0.3623(4) 0.056(3) Uani 0.50 1 d P B 2
O112 O 1.088(3) 0.315(2) 0.3961(16) 0.123(14) Uani 0.50 1 d P B 2
O122 O 1.0098(14) 0.4122(7) 0.3623(4) 0.104(5) Uani 0.50 1 d P B 2
C42T C 0.940(8) 0.389(3) 0.4566(19) 0.14(3) Uani 0.50 1 d P B 2
F102 F 0.830(4) 0.4290(19) 0.4571(17) 0.159(16) Uani 0.50 1 d P B 2
F112 F 0.9365(11) 0.3174(6) 0.4776(4) 0.104(4) Uani 0.50 1 d P B 2
F122 F 1.038(4) 0.4274(19) 0.4810(11) 0.116(10) Uani 0.50 1 d P B 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O2A Ru1 O1A 77.3(4) . .
O2A Ru1 N2A 83.4(4) . 2_656
O1A Ru1 N2A 83.3(4) . 2_656
O2A Ru1 C12A 105.5(5) . .
O1A Ru1 C12A 174.5(4) . .
N2A Ru1 C12A 101.6(5) 2_656 .
O2A Ru1 C7A 87.7(4) . .
O1A Ru1 C7A 138.0(4) . .
N2A Ru1 C7A 134.1(5) 2_656 .
C12A Ru1 C7A 38.6(5) . .
O2A Ru1 C9A 132.6(4) . .
O1A Ru1 C9A 92.8(4) . .
N2A Ru1 C9A 142.1(5) 2_656 .
C12A Ru1 C9A 81.8(5) . .
C7A Ru1 C9A 69.0(5) . .
O2A Ru1 C11A 141.5(5) . .
O1A Ru1 C11A 140.0(5) . .
N2A Ru1 C11A 91.2(4) 2_656 .
C12A Ru1 C11A 38.4(5) . .
C7A Ru1 C11A 69.0(5) . .
C9A Ru1 C11A 68.0(5) . .
O2A Ru1 C10A 169.6(4) . .
O1A Ru1 C10A 107.1(5) . .
N2A Ru1 C10A 106.3(4) 2_656 .
C12A Ru1 C10A 69.4(5) . .
C7A Ru1 C10A 82.7(5) . .
C9A Ru1 C10A 39.1(5) . .
C11A Ru1 C10A 37.1(5) . .
O2A Ru1 C8A 100.6(4) . .
O1A Ru1 C8A 106.8(4) . .
N2A Ru1 C8A 169.7(5) 2_656 .
C12A Ru1 C8A 68.2(5) . .
C7A Ru1 C8A 37.6(5) . .
C9A Ru1 C8A 37.7(5) . .
C11A Ru1 C8A 79.7(5) . .
C10A Ru1 C8A 69.2(5) . .
O3A Ru2 O4A 76.7(4) . .
O3A Ru2 N1A 85.6(4) . .
O4A Ru2 N1A 84.1(4) . .
O3A Ru2 C22A 150.4(4) . .
O4A Ru2 C22A 94.2(5) . .
N1A Ru2 C22A 122.0(5) . .
O3A Ru2 C19A 96.3(5) . .
O4A Ru2 C19A 157.1(4) . .
N1A Ru2 C19A 117.4(5) . .
C22A Ru2 C19A 81.2(5) . .
O3A Ru2 C18A 91.5(4) . .
O4A Ru2 C18A 120.3(5) . .
N1A Ru2 C18A 154.0(5) . .
C22A Ru2 C18A 68.5(5) . .
C19A Ru2 C18A 37.3(5) . .
O3A Ru2 C21A 163.1(5) . .
O4A Ru2 C21A 120.2(5) . .
N1A Ru2 C21A 95.2(4) . .
C22A Ru2 C21A 37.8(5) . .
C19A Ru2 C21A 68.4(5) . .
C18A Ru2 C21A 80.4(5) . .
O3A Ru2 C17A 112.6(4) . .
O4A Ru2 C17A 94.6(5) . .
N1A Ru2 C17A 161.0(5) . .
C22A Ru2 C17A 39.1(5) . .
C19A Ru2 C17A 67.7(5) . .
C18A Ru2 C17A 37.0(5) . .
C21A Ru2 C17A 69.0(5) . .
O3A Ru2 C20A 125.8(5) . .
O4A Ru2 C20A 157.0(5) . .
N1A Ru2 C20A 92.2(4) . .
C22A Ru2 C20A 68.5(6) . .
C19A Ru2 C20A 38.9(5) . .
C18A Ru2 C20A 68.7(5) . .
C21A Ru2 C20A 37.4(5) . .
C17A Ru2 C20A 81.5(5) . .
O2B Ru3 O1B 77.4(4) . .
O2B Ru3 N2B 83.3(4) . 2_765
O1B Ru3 N2B 83.8(4) . 2_765
O2B Ru3 C7B 157.6(4) . .
O1B Ru3 C7B 94.8(4) . .
N2B Ru3 C7B 117.1(5) 2_765 .
O2B Ru3 C8B 119.7(5) . .
O1B Ru3 C8B 92.0(5) . .
N2B Ru3 C8B 155.2(6) 2_765 .
C7B Ru3 C8B 38.8(5) . .
O2B Ru3 C12B 158.2(5) . .
O1B Ru3 C12B 123.7(5) . .
N2B Ru3 C12B 93.2(5) 2_765 .
C7B Ru3 C12B 38.3(5) . .
C8B Ru3 C12B 68.9(5) . .
O2B Ru3 C11B 120.5(5) . .
O1B Ru3 C11B 162.0(5) . .
N2B Ru3 C11B 96.0(5) 2_765 .
C7B Ru3 C11B 69.1(5) . .
C8B Ru3 C11B 80.5(5) . .
C12B Ru3 C11B 38.3(5) . .
O2B Ru3 C10B 94.5(5) . .
O1B Ru3 C10B 151.7(4) . .
N2B Ru3 C10B 122.5(5) 2_765 .
C7B Ru3 C10B 82.4(5) . .
C8B Ru3 C10B 68.3(6) . .
C12B Ru3 C10B 69.3(6) . .
C11B Ru3 C10B 37.9(5) . .
O2B Ru3 C9B 95.4(5) . .
O1B Ru3 C9B 115.0(5) . .
N2B Ru3 C9B 160.5(5) 2_765 .
C7B Ru3 C9B 68.6(5) . .
C8B Ru3 C9B 36.8(5) . .
C12B Ru3 C9B 80.8(5) . .
C11B Ru3 C9B 67.8(5) . .
C10B Ru3 C9B 38.0(5) . .
O3B Ru4 O4B 77.0(4) . .
O3B Ru4 N1B 83.9(4) . .
O4B Ru4 N1B 83.3(4) . .
O3B Ru4 C21B 147.5(4) . .
O4B Ru4 C21B 92.3(4) . .
N1B Ru4 C21B 125.9(5) . .
O3B Ru4 C22B 165.6(5) . .
O4B Ru4 C22B 117.3(5) . .
N1B Ru4 C22B 98.1(5) . .
C21B Ru4 C22B 38.2(5) . .
O3B Ru4 C18B 98.4(4) . .
O4B Ru4 C18B 159.4(4) . .
N1B Ru4 C18B 116.5(5) . .
C21B Ru4 C18B 80.8(5) . .
C22B Ru4 C18B 67.9(5) . .
O3B Ru4 C19B 90.9(4) . .
O4B Ru4 C19B 121.1(4) . .
N1B Ru4 C19B 153.3(5) . .
C21B Ru4 C19B 68.2(5) . .
C22B Ru4 C19B 81.0(5) . .
C18B Ru4 C19B 38.4(5) . .
O3B Ru4 C20B 110.9(4) . .
O4B Ru4 C20B 93.9(4) . .
N1B Ru4 C20B 164.1(5) . .
C21B Ru4 C20B 38.4(5) . .
C22B Ru4 C20B 69.2(5) . .
C18B Ru4 C20B 68.7(5) . .
C19B Ru4 C20B 37.5(5) . .
O3B Ru4 C17B 128.3(5) . .
O4B Ru4 C17B 154.3(5) . .
N1B Ru4 C17B 93.9(4) . .
C21B Ru4 C17B 68.6(5) . .
C22B Ru4 C17B 37.6(5) . .
C18B Ru4 C17B 37.8(5) . .
C19B Ru4 C17B 69.0(5) . .
C20B Ru4 C17B 81.8(5) . .
C1A O1A Ru1 115.2(9) . .
C2A O2A Ru1 115.4(9) . .
C4A O3A Ru2 115.7(9) . .
C5A O4A Ru2 116.5(9) . .
C31A N1A C27A 118.6(11) . .
C31A N1A Ru2 121.9(10) . .
C27A N1A Ru2 119.4(9) . .
C36A N2A C32A 120.1(12) . .
C36A N2A Ru1 120.9(10) . 2_656
C32A N2A Ru1 118.8(9) . 2_656
N4A N3A C29A 111.6(12) . .
N3A N4A C34A 114.0(12) . .
O1A C1A C6A 124.7(14) . .
O1A C1A C2A 115.9(12) . .
C6A C1A C2A 119.3(13) . .
O2A C2A C3A 122.7(14) . .
O2A C2A C1A 116.0(12) . .
C3A C2A C1A 121.3(13) . .
C4A C3A C2A 117.7(14) . .
O3A C4A C3A 122.8(14) . .
O3A C4A C5A 115.7(12) . .
C3A C4A C5A 121.5(13) . .
O4A C5A C6A 126.6(14) . .
O4A C5A C4A 113.9(12) . .
C6A C5A C4A 119.5(14) . .
C5A C6A C1A 119.9(14) . .
C8A C7A C12A 118.6(13) . .
C8A C7A C13A 122.9(12) . .
C12A C7A C13A 118.4(13) . .
C8A C7A Ru1 71.9(7) . .
C12A C7A Ru1 70.2(7) . .
C13A C7A Ru1 126.4(9) . .
C7A C8A C9A 121.9(13) . .
C7A C8A Ru1 70.5(7) . .
C9A C8A Ru1 70.5(7) . .
C8A C9A C10A 119.7(14) . .
C8A C9A Ru1 71.8(8) . .
C10A C9A Ru1 70.7(7) . .
C11A C10A C9A 117.6(13) . .
C11A C10A C14A 122.8(12) . .
C9A C10A C14A 119.4(14) . .
C11A C10A Ru1 71.3(8) . .
C9A C10A Ru1 70.2(7) . .
C14A C10A Ru1 133.7(9) . .
C10A C11A C12A 122.9(13) . .
C10A C11A Ru1 71.6(8) . .
C12A C11A Ru1 70.1(8) . .
C11A C12A C7A 119.2(13) . .
C11A C12A Ru1 71.5(7) . .
C7A C12A Ru1 71.2(7) . .
C10A C14A C16A 109.9(11) . .
C10A C14A C15A 114.7(12) . .
C16A C14A C15A 113.8(12) . .
C18A C17A C22A 117.3(13) . .
C18A C17A C23A 121.6(13) . .
C22A C17A C23A 120.8(15) . .
C18A C17A Ru2 70.6(7) . .
C22A C17A Ru2 68.0(7) . .
C23A C17A Ru2 126.9(9) . .
C19A C18A C17A 122.0(13) . .
C19A C18A Ru2 70.6(7) . .
C17A C18A Ru2 72.4(8) . .
C18A C19A C20A 121.3(14) . .
C18A C19A Ru2 72.1(8) . .
C20A C19A Ru2 72.5(7) . .
C21A C20A C19A 117.1(13) . .
C21A C20A C24A 125.8(13) . .
C19A C20A C24A 117.1(14) . .
C21A C20A Ru2 70.6(8) . .
C19A C20A Ru2 68.7(7) . .
C24A C20A Ru2 131.2(9) . .
C22A C21A C20A 120.8(13) . .
C22A C21A Ru2 69.0(7) . .
C20A C21A Ru2 72.0(8) . .
C21A C22A C17A 121.2(14) . .
C21A C22A Ru2 73.3(8) . .
C17A C22A Ru2 72.9(8) . .
C20A C24A C25A 109.4(11) . .
C20A C24A C26A 112.8(13) . .
C25A C24A C26A 110.1(12) . .
N1A C27A C28A 122.3(13) . .
C29A C28A C27A 118.9(14) . .
C28A C29A C30A 120.5(13) . .
C28A C29A N3A 126.7(15) . .
C30A C29A N3A 112.8(14) . .
C31A C30A C29A 117.4(13) . .
N1A C31A C30A 122.1(14) . .
N2A C32A C33A 122.3(13) . .
C32A C33A C34A 118.9(14) . .
C33A C34A C35A 118.7(12) . .
C33A C34A N4A 125.8(14) . .
C35A C34A N4A 115.4(13) . .
C36A C35A C34A 119.2(13) . .
N2A C36A C35A 120.7(14) . .
C1B O1B Ru3 116.6(9) . .
C2B O2B Ru3 116.2(9) . .
C4B O3B Ru4 115.9(9) . .
C5B O4B Ru4 116.0(8) . .
C27B N1B C31B 119.6(11) . .
C27B N1B Ru4 121.3(9) . .
C31B N1B Ru4 119.1(10) . .
C32B N2B C36B 118.7(12) . .
C32B N2B Ru3 120.9(9) . 2_765
C36B N2B Ru3 120.3(11) . 2_765
N4B N3B C29B 114.5(12) . .
N3B N4B C34B 113.4(12) . .
O1B C1B C6B 125.7(14) . .
O1B C1B C2B 114.8(13) . .
C6B C1B C2B 119.4(14) . .
O2B C2B C3B 124.4(14) . .
O2B C2B C1B 114.9(12) . .
C3B C2B C1B 120.7(13) . .
C4B C3B C2B 118.1(14) . .
O3B C4B C3B 123.1(14) . .
O3B C4B C5B 115.7(12) . .
C3B C4B C5B 121.2(13) . .
O4B C5B C6B 126.6(13) . .
O4B C5B C4B 114.0(12) . .
C6B C5B C4B 119.4(13) . .
C5B C6B C1B 120.5(14) . .
C12B C7B C8B 118.3(15) . .
C12B C7B C13B 121.0(14) . .
C8B C7B C13B 120.6(12) . .
C12B C7B Ru3 71.3(8) . .
C8B C7B Ru3 70.7(8) . .
C13B C7B Ru3 126.7(9) . .
C9B C8B C7B 121.4(13) . .
C9B C8B Ru3 72.7(8) . .
C7B C8B Ru3 70.5(7) . .
C8B C9B C10B 121.2(13) . .
C8B C9B Ru3 70.5(8) . .
C10B C9B Ru3 70.7(7) . .
C11B C10B C9B 118.3(14) . .
C11B C10B C14B 119.9(12) . .
C9B C10B C14B 121.8(13) . .
C11B C10B Ru3 71.0(8) . .
C9B C10B Ru3 71.4(8) . .
C14B C10B Ru3 131.1(9) . .
C10B C11B C12B 121.1(13) . .
C10B C11B Ru3 71.1(8) . .
C12B C11B Ru3 70.6(8) . .
C7B C12B C11B 119.6(13) . .
C7B C12B Ru3 70.4(8) . .
C11B C12B Ru3 71.2(8) . .
C10B C14B C15B 116.3(13) . .
C10B C14B C16B 107.0(13) . .
C15B C14B C16B 110.4(13) . .
C22B C17B C18B 118.3(12) . .
C22B C17B C24B 123.8(12) . .
C18B C17B C24B 117.9(12) . .
C22B C17B Ru4 70.0(7) . .
C18B C17B Ru4 69.9(7) . .
C24B C17B Ru4 132.6(8) . .
C17B C18B C19B 121.2(13) . .
C17B C18B Ru4 72.3(7) . .
C19B C18B Ru4 71.2(7) . .
C20B C19B C18B 120.3(13) . .
C20B C19B Ru4 71.4(8) . .
C18B C19B Ru4 70.4(7) . .
C19B C20B C21B 117.8(12) . .
C19B C20B C23B 121.8(13) . .
C21B C20B C23B 120.3(14) . .
C19B C20B Ru4 71.1(7) . .
C21B C20B Ru4 68.5(7) . .
C23B C20B Ru4 128.2(10) . .
C22B C21B C20B 122.4(13) . .
C22B C21B Ru4 72.7(7) . .
C20B C21B Ru4 73.1(8) . .
C21B C22B C17B 120.0(13) . .
C21B C22B Ru4 69.1(7) . .
C17B C22B Ru4 72.4(7) . .
C17B C24B C26B 113.3(11) . .
C17B C24B C25B 107.1(11) . .
C26B C24B C25B 110.8(12) . .
N1B C27B C28B 123.3(13) . .
C29B C28B C27B 117.3(14) . .
C28B C29B C30B 119.7(13) . .
C28B C29B N3B 125.1(16) . .
C30B C29B N3B 115.2(14) . .
C29B C30B C31B 119.1(13) . .
N1B C31B C30B 120.9(14) . .
N2B C32B C33B 123.6(13) . .
C32B C33B C34B 117.1(15) . .
C35B C34B C33B 120.7(13) . .
C35B C34B N4B 117.1(13) . .
C33B C34B N4B 122.1(15) . .
C34B C35B C36B 118.7(13) . .
N2B C36B C35B 121.2(14) . .
O2T S1T O3T 116.2(7) . .
O2T S1T O1T 115.0(7) . .
O3T S1T O1T 114.8(6) . .
O2T S1T C1T 102.5(7) . .
O3T S1T C1T 101.7(8) . .
O1T S1T C1T 103.8(8) . .
F1T C1T F3T 108.7(14) . .
F1T C1T F2T 106.3(15) . .
F3T C1T F2T 105.1(14) . .
F1T C1T S1T 113.5(13) . .
F3T C1T S1T 112.2(13) . .
F2T C1T S1T 110.6(11) . .
O5T S2T O6T 114.9(8) . .
O5T S2T O4T 115.3(8) . .
O6T S2T O4T 115.3(8) . .
O5T S2T C2T 102.6(8) . .
O6T S2T C2T 104.1(8) . .
O4T S2T C2T 101.9(8) . .
F6T C2T F5T 106.8(16) . .
F6T C2T F4T 105.9(16) . .
F5T C2T F4T 105.3(13) . .
F6T C2T S2T 113.7(12) . .
F5T C2T S2T 112.6(14) . .
F4T C2T S2T 112.0(12) . .
O7T S3T O8T 116.0(6) . .
O7T S3T O9T 114.7(6) . .
O8T S3T O9T 115.2(6) . .
O7T S3T C3T 102.7(8) . .
O8T S3T C3T 103.1(8) . .
O9T S3T C3T 102.3(7) . .
F7T C3T F9T 107.9(15) . .
F7T C3T F8T 108.0(16) . .
F9T C3T F8T 106.8(14) . .
F7T C3T S3T 111.7(11) . .
F9T C3T S3T 110.7(13) . .
F8T C3T S3T 111.5(13) . .
O12T S4T O10T 124.1(7) . .
O12T S4T O11T 104.2(11) . .
O10T S4T O11T 105.1(9) . .
O12T S4T C4T 114.7(11) . .
O10T S4T C4T 104.8(11) . .
O11T S4T C4T 101.3(13) . .
F10T C4T F11T 113(2) . .
F10T C4T F12T 105(3) . .
F11T C4T F12T 102(2) . .
F10T C4T S4T 111(2) . .
F11T C4T S4T 112.7(18) . .
F12T C4T S4T 112.5(19) . .
F122 C42T F102 109(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O2A 2.079(8) .
Ru1 O1A 2.107(8) .
Ru1 N2A 2.115(11) 2_656
Ru1 C12A 2.155(13) .
Ru1 C7A 2.168(12) .
Ru1 C9A 2.169(13) .
Ru1 C11A 2.172(13) .
Ru1 C10A 2.176(13) .
Ru1 C8A 2.185(13) .
Ru2 O3A 2.065(9) .
Ru2 O4A 2.089(9) .
Ru2 N1A 2.111(10) .
Ru2 C22A 2.142(13) .
Ru2 C19A 2.164(13) .
Ru2 C18A 2.183(13) .
Ru2 C21A 2.197(13) .
Ru2 C17A 2.207(12) .
Ru2 C20A 2.216(13) .
Ru3 O2B 2.071(9) .
Ru3 O1B 2.079(9) .
Ru3 N2B 2.110(12) 2_765
Ru3 C7B 2.157(14) .
Ru3 C8B 2.159(13) .
Ru3 C12B 2.169(13) .
Ru3 C11B 2.178(13) .
Ru3 C10B 2.178(14) .
Ru3 C9B 2.187(13) .
Ru4 O3B 2.071(9) .
Ru4 O4B 2.090(8) .
Ru4 N1B 2.106(10) .
Ru4 C21B 2.143(13) .
Ru4 C22B 2.190(13) .
Ru4 C18B 2.190(13) .
Ru4 C19B 2.201(13) .
Ru4 C20B 2.204(12) .
Ru4 C17B 2.221(12) .
O1A C1A 1.257(15) .
O2A C2A 1.276(15) .
O3A C4A 1.268(15) .
O4A C5A 1.263(16) .
N1A C31A 1.342(17) .
N1A C27A 1.351(17) .
N2A C36A 1.331(17) .
N2A C32A 1.337(17) .
N2A Ru1 2.114(11) 2_656
N3A N4A 1.244(16) .
N3A C29A 1.433(17) .
N4A C34A 1.419(17) .
C1A C6A 1.396(19) .
C1A C2A 1.507(19) .
C2A C3A 1.394(18) .
C3A C4A 1.386(19) .
C4A C5A 1.515(19) .
C5A C6A 1.371(19) .
C7A C8A 1.403(19) .
C7A C12A 1.428(18) .
C7A C13A 1.515(19) .
C8A C9A 1.407(19) .
C9A C10A 1.455(18) .
C10A C11A 1.382(19) .
C10A C14A 1.48(2) .
C11A C12A 1.424(19) .
C14A C16A 1.528(18) .
C14A C15A 1.54(2) .
C17A C18A 1.394(19) .
C17A C22A 1.457(19) .
C17A C23A 1.514(19) .
C18A C19A 1.389(19) .
C19A C20A 1.46(2) .
C20A C21A 1.415(19) .
C20A C24A 1.51(2) .
C21A C22A 1.406(18) .
C24A C25A 1.509(19) .
C24A C26A 1.558(19) .
C27A C28A 1.371(18) .
C28A C29A 1.351(19) .
C29A C30A 1.40(2) .
C30A C31A 1.386(19) .
C32A C33A 1.370(18) .
C33A C34A 1.382(19) .
C34A C35A 1.393(19) .
C35A C36A 1.391(18) .
O1B C1B 1.269(16) .
O2B C2B 1.285(15) .
O3B C4B 1.262(15) .
O4B C5B 1.269(15) .
N1B C27B 1.312(17) .
N1B C31B 1.358(17) .
N2B C32B 1.338(17) .
N2B C36B 1.352(18) .
N2B Ru3 2.110(12) 2_765
N3B N4B 1.246(15) .
N3B C29B 1.422(18) .
N4B C34B 1.458(17) .
C1B C6B 1.372(19) .
C1B C2B 1.52(2) .
C2B C3B 1.396(19) .
C3B C4B 1.369(18) .
C4B C5B 1.527(19) .
C5B C6B 1.370(19) .
C7B C12B 1.420(19) .
C7B C8B 1.43(2) .
C7B C13B 1.51(2) .
C8B C9B 1.37(2) .
C9B C10B 1.420(19) .
C10B C11B 1.414(19) .
C10B C14B 1.49(2) .
C11B C12B 1.42(2) .
C14B C15B 1.52(2) .
C14B C16B 1.54(2) .
C17B C22B 1.421(18) .
C17B C18B 1.431(18) .
C17B C24B 1.489(18) .
C18B C19B 1.443(19) .
C19B C20B 1.414(19) .
C20B C21B 1.429(19) .
C20B C23B 1.485(19) .
C21B C22B 1.420(18) .
C24B C26B 1.535(19) .
C24B C25B 1.56(2) .
C27B C28B 1.415(19) .
C28B C29B 1.386(19) .
C29B C30B 1.394(19) .
C30B C31B 1.400(19) .
C32B C33B 1.359(19) .
C33B C34B 1.396(19) .
C34B C35B 1.363(19) .
C35B C36B 1.381(18) .
S1T O2T 1.423(10) .
S1T O3T 1.429(11) .
S1T O1T 1.434(10) .
S1T C1T 1.779(19) .
C1T F1T 1.317(19) .
C1T F3T 1.336(17) .
C1T F2T 1.39(2) .
S2T O5T 1.402(12) .
S2T O6T 1.427(12) .
S2T O4T 1.432(12) .
S2T C2T 1.818(18) .
C2T F6T 1.300(19) .
C2T F5T 1.315(19) .
C2T F4T 1.352(19) .
S3T O7T 1.439(10) .
S3T O8T 1.442(11) .
S3T O9T 1.448(10) .
S3T C3T 1.846(17) .
C3T F7T 1.300(17) .
C3T F9T 1.32(2) .
C3T F8T 1.32(2) .
S4T O12T 1.349(12) .
S4T O10T 1.413(10) .
S4T O11T 1.577(19) .
S4T C4T 1.75(3) .
C4T F10T 1.27(3) .
C4T F11T 1.34(3) .
C4T F12T 1.37(4) .
C42T F122 1.31(6) .
C42T F102 1.40(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 0.001 0.000 0.500 562.4 30.7
2 -0.017 0.500 0.000 491.9 6.2
