#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:03:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179229 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/49/4314988.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_4314988
loop_
_publ_author_name
'Guo-Liang Wang'
'Yue-Jian Lin'
'Heinz Berke'
'Guo-Xin Jin'
_publ_section_title
;
 Two-Step Assembly of Multinuclear Metallacycles with Half-Sandwich Ir,
 Rh, and Ru Fragments for Counteranion Encapsulation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2193
_journal_page_last               2201
_journal_paper_doi               10.1021/ic902011v
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C126 H144 F18 N6 O30 Ru6 S6'
_chemical_formula_weight         3363.25
_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                111.8390(10)
_cell_angle_beta                 107.3050(10)
_cell_angle_gamma                100.1340(10)
_cell_formula_units_Z            1
_cell_length_a                   12.6905(13)
_cell_length_b                   18.6147(19)
_cell_length_c                   18.9997(19)
_cell_measurement_reflns_used    4305
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      23.121
_cell_measurement_theta_min      2.284
_cell_volume                     3763.8(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker 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      203(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18913
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        2.50
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.9279
_exptl_absorpt_correction_T_min  0.8629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.671
_refine_diff_density_min         -1.190
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         13075
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0682
_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)+(0.1181P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1914
_refine_ls_wR_factor_ref         0.2098
_reflns_number_gt                9041
_reflns_number_total             13075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902011v_si_001_5.cif
_cod_data_source_block           compound5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314988
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 1.23426(4) 0.39255(3) 0.48149(3) 0.03639(17) Uani 1 1 d . . .
Ru2 Ru 0.42454(5) 0.06586(4) 0.28269(4) 0.0477(2) Uani 1 1 d . . .
Ru3 Ru 0.83677(4) -0.29633(3) 0.05814(3) 0.03687(17) Uani 1 1 d . . .
N1 N 0.6054(5) 0.1184(3) 0.3197(4) 0.0487(15) Uani 1 1 d . . .
N2 N 0.7437(5) -0.2187(3) 0.1059(3) 0.0376(13) Uani 1 1 d . . .
N3 N 0.7795(4) -0.3728(3) 0.4176(3) 0.0359(12) Uani 1 1 d . . .
O1 O 1.0735(4) 0.4049(3) 0.4676(3) 0.0427(11) Uani 1 1 d . . .
O2 O 1.1554(4) 0.2689(3) 0.4173(3) 0.0426(11) Uani 1 1 d . . .
O3 O 0.4712(4) -0.0276(3) 0.3019(3) 0.0378(10) Uani 1 1 d . . .
O4 O 0.4294(4) 0.0114(3) 0.1686(3) 0.0456(12) Uani 1 1 d . . .
O5 O 0.9411(4) -0.2548(3) 0.1803(3) 0.0426(11) Uani 1 1 d . . .
O6 O 0.7216(4) -0.3785(3) 0.0713(3) 0.0444(11) Uani 1 1 d . . .
O7 O 0.4901(7) 0.2898(7) 0.1264(5) 0.143(4) Uani 1 1 d . . .
O8 O 0.6257(8) 0.3304(5) 0.2640(4) 0.124(3) Uani 1 1 d . . .
O9 O 0.6335(13) 0.4076(7) 0.1900(11) 0.222(7) Uani 1 1 d . . .
O10 O 0.1720(6) 0.6447(5) 0.3807(5) 0.104(2) Uani 1 1 d . . .
O11 O 0.3785(6) 0.6749(5) 0.4616(5) 0.103(3) Uani 1 1 d . . .
O12 O 0.3113(9) 0.7847(6) 0.4343(5) 0.148(4) Uani 1 1 d D . .
F1 F 0.8054(6) 0.3049(6) 0.1980(5) 0.152(4) Uani 1 1 d . . .
F2 F 0.6346(15) 0.2052(7) 0.1355(7) 0.265(10) Uani 1 1 d . . .
F3 F 0.6945(7) 0.2871(6) 0.0802(4) 0.142(3) Uani 1 1 d . . .
F4 F 0.3011(11) 0.5880(6) 0.2885(10) 0.235(6) Uani 1 1 d D . .
F5 F 0.2519(13) 0.7110(11) 0.2809(8) 0.271(8) Uani 1 1 d D . .
F6 F 0.4259(12) 0.7162(11) 0.3431(11) 0.281(8) Uani 1 1 d D . .
S1 S 0.6074(3) 0.32910(18) 0.18825(18) 0.0944(10) Uani 1 1 d D . .
S2 S 0.2905(3) 0.6805(2) 0.40419(18) 0.0974(10) Uani 1 1 d D . .
S3 S 0.9355(8) 0.9803(7) 0.4527(5) 0.187(4) Uani 0.50 1 d P . 1
O13 O 0.8696(9) 1.0128(5) 0.4439(5) 0.157(4) Uani 0.50 1 d P A 1
O14 O 0.9147(15) 0.8945(6) 0.4583(11) 0.261(8) Uani 0.50 1 d P B 1
O15 O 0.9817(8) 0.9632(4) 0.3902(5) 0.142(4) Uani 0.50 1 d P C 1
C63 C 0.9355(8) 0.9803(7) 0.4527(5) 0.187(4) Uani 0.50 1 d P . 2
F7 F 0.8696(9) 1.0128(5) 0.4439(5) 0.157(4) Uani 0.50 1 d P D 2
F8 F 0.9147(15) 0.8945(6) 0.4583(11) 0.261(8) Uani 0.50 1 d P E 2
F9 F 0.9817(8) 0.9632(4) 0.3902(5) 0.142(4) Uani 0.50 1 d P F 2
C1 C 0.8768(6) 0.3797(4) 0.4456(5) 0.054(2) Uani 1 1 d . . .
H1A H 0.8935 0.4338 0.4483 0.080 Uiso 1 1 calc R . .
H1B H 0.8654 0.3826 0.4947 0.080 Uiso 1 1 calc R . .
H1C H 0.8066 0.3428 0.3970 0.080 Uiso 1 1 calc R . .
C2 C 0.9778(6) 0.3486(4) 0.4406(5) 0.0428(17) Uani 1 1 d . . .
C3 C 0.9606(6) 0.2637(4) 0.4062(4) 0.0431(17) Uani 1 1 d . . .
C4 C 1.0479(6) 0.2298(4) 0.3950(4) 0.0455(17) Uani 1 1 d . . .
C5 C 1.0174(7) 0.1384(5) 0.3494(6) 0.065(2) Uani 1 1 d . . .
H5A H 0.9385 0.1153 0.3075 0.097 Uiso 1 1 calc R . .
H5B H 1.0230 0.1153 0.3880 0.097 Uiso 1 1 calc R . .
H5C H 1.0712 0.1256 0.3232 0.097 Uiso 1 1 calc R . .
C6 C 0.6857(6) 0.1265(4) 0.3897(4) 0.0444(17) Uani 1 1 d . . .
H6 H 0.6624 0.1014 0.4198 0.053 Uiso 1 1 calc R . .
C7 C 0.8019(6) 0.1712(4) 0.4180(5) 0.0454(17) Uani 1 1 d . . .
H7 H 0.8560 0.1759 0.4670 0.054 Uiso 1 1 calc R . .
C8 C 0.8392(5) 0.2087(4) 0.3760(4) 0.0427(17) Uani 1 1 d . . .
C9 C 0.7570(7) 0.1965(5) 0.3028(6) 0.066(2) Uani 1 1 d . . .
H9 H 0.7797 0.2188 0.2705 0.079 Uiso 1 1 calc R . .
C10 C 0.6409(7) 0.1517(5) 0.2759(6) 0.074(3) Uani 1 1 d . . .
H10 H 0.5862 0.1447 0.2259 0.089 Uiso 1 1 calc R . .
C11 C 0.5554(6) -0.1305(4) 0.2979(4) 0.0439(16) Uani 1 1 d . . .
H11A H 0.6337 -0.1039 0.3408 0.066 Uiso 1 1 calc R . .
H11B H 0.5532 -0.1796 0.2540 0.066 Uiso 1 1 calc R . .
H11C H 0.5012 -0.1450 0.3210 0.066 Uiso 1 1 calc R . .
C12 C 0.5216(5) -0.0732(4) 0.2637(4) 0.0383(15) Uani 1 1 d . . .
C13 C 0.5384(5) -0.0760(4) 0.1925(4) 0.0386(15) Uani 1 1 d . . .
C14 C 0.4854(6) -0.0375(4) 0.1457(5) 0.0467(18) Uani 1 1 d . . .
C15 C 0.4879(9) -0.0530(6) 0.0640(6) 0.075(3) Uani 1 1 d . . .
H15A H 0.4114 -0.0874 0.0209 0.112 Uiso 1 1 calc R . .
H15B H 0.5448 -0.0803 0.0556 0.112 Uiso 1 1 calc R . .
H15C H 0.5092 -0.0014 0.0618 0.112 Uiso 1 1 calc R . .
C16 C 0.6267(6) -0.2442(5) 0.0630(4) 0.0458(18) Uani 1 1 d . . .
H16 H 0.5909 -0.2934 0.0138 0.055 Uiso 1 1 calc R . .
C17 C 0.5596(6) -0.1990(4) 0.0907(4) 0.0475(18) Uani 1 1 d . . .
H17 H 0.4786 -0.2183 0.0601 0.057 Uiso 1 1 calc R . .
C18 C 0.6085(6) -0.1267(4) 0.1618(4) 0.0358(15) Uani 1 1 d . . .
C19 C 0.7286(6) -0.1023(4) 0.2030(4) 0.0445(17) Uani 1 1 d . . .
H19 H 0.7671 -0.0528 0.2519 0.053 Uiso 1 1 calc R . .
C20 C 0.7915(6) -0.1495(4) 0.1732(4) 0.0447(17) Uani 1 1 d . . .
H20 H 0.8728 -0.1313 0.2026 0.054 Uiso 1 1 calc R . .
C21 C 0.6216(7) -0.4449(5) 0.1269(5) 0.061(2) Uani 1 1 d . . .
H21A H 0.5604 -0.4640 0.0728 0.092 Uiso 1 1 calc R . .
H21B H 0.5927 -0.4217 0.1692 0.092 Uiso 1 1 calc R . .
H21C H 0.6455 -0.4903 0.1310 0.092 Uiso 1 1 calc R . .
C22 C 0.7247(6) -0.3804(5) 0.1386(5) 0.0449(17) Uani 1 1 d . . .
C23 C 0.8125(5) -0.3324(4) 0.2159(4) 0.0375(15) Uani 1 1 d . . .
C24 C 0.9184(6) -0.2749(4) 0.2328(4) 0.0408(16) Uani 1 1 d . . .
C25 C 1.0137(6) -0.2350(5) 0.3165(5) 0.0529(19) Uani 1 1 d . . .
H25A H 1.0829 -0.2041 0.3156 0.079 Uiso 1 1 calc R . .
H25B H 1.0310 -0.2764 0.3331 0.079 Uiso 1 1 calc R . .
H25C H 0.9895 -0.1984 0.3555 0.079 Uiso 1 1 calc R . .
C26 C 0.8169(6) -0.4219(4) 0.3666(5) 0.0462(17) Uani 1 1 d . . .
H26 H 0.8355 -0.4658 0.3746 0.055 Uiso 1 1 calc R . .
C27 C 0.8286(7) -0.4088(4) 0.3020(5) 0.0510(19) Uani 1 1 d . . .
H27 H 0.8554 -0.4441 0.2667 0.061 Uiso 1 1 calc R . .
C28 C 0.8020(5) -0.3452(4) 0.2876(4) 0.0362(15) Uani 1 1 d . . .
C29 C 0.7625(6) -0.2968(5) 0.3408(5) 0.0502(18) Uani 1 1 d . . .
H29 H 0.7416 -0.2533 0.3334 0.060 Uiso 1 1 calc R . .
C30 C 0.7530(6) -0.3109(5) 0.4046(5) 0.0455(17) Uani 1 1 d . . .
H30 H 0.7269 -0.2759 0.4408 0.055 Uiso 1 1 calc R . .
C31 C 1.2738(6) 0.4263(6) 0.3911(5) 0.056(2) Uani 1 1 d . . .
C32 C 1.2760(6) 0.4961(5) 0.4549(6) 0.054(2) Uani 1 1 d . . .
H32 H 1.2307 0.5279 0.4421 0.065 Uiso 1 1 calc R . .
C33 C 1.3455(6) 0.5195(4) 0.5384(5) 0.0503(19) Uani 1 1 d . . .
H33 H 1.3458 0.5666 0.5806 0.060 Uiso 1 1 calc R . .
C34 C 1.4140(6) 0.4729(5) 0.5585(5) 0.0511(19) Uani 1 1 d . . .
C35 C 1.4143(6) 0.4032(5) 0.4964(5) 0.053(2) Uani 1 1 d . . .
H35 H 1.4616 0.3728 0.5099 0.063 Uiso 1 1 calc R . .
C36 C 1.3424(6) 0.3780(5) 0.4118(5) 0.0527(19) Uani 1 1 d . . .
H36 H 1.3403 0.3299 0.3699 0.063 Uiso 1 1 calc R . .
C37 C 1.1957(8) 0.3979(8) 0.3009(7) 0.094(4) Uani 1 1 d . . .
H37 H 1.2401 0.4293 0.2809 0.113 Uiso 1 1 calc R . .
C38 C 1.171(2) 0.3158(13) 0.2486(8) 0.262(16) Uani 1 1 d . . .
H38A H 1.2432 0.3027 0.2565 0.393 Uiso 1 1 calc R . .
H38B H 1.1338 0.3057 0.1917 0.393 Uiso 1 1 calc R . .
H38C H 1.1196 0.2820 0.2610 0.393 Uiso 1 1 calc R . .
C39 C 1.0823(13) 0.4184(11) 0.2890(9) 0.199(10) Uani 1 1 d . . .
H39A H 1.0371 0.3986 0.2305 0.299 Uiso 1 1 calc R . .
H39B H 1.1002 0.4772 0.3173 0.299 Uiso 1 1 calc R . .
H39C H 1.0376 0.3925 0.3116 0.299 Uiso 1 1 calc R . .
C40 C 1.4797(7) 0.4940(6) 0.6473(5) 0.073(3) Uani 1 1 d . . .
H40A H 1.4964 0.4464 0.6510 0.109 Uiso 1 1 calc R . .
H40B H 1.4330 0.5115 0.6784 0.109 Uiso 1 1 calc R . .
H40C H 1.5523 0.5380 0.6698 0.109 Uiso 1 1 calc R . .
C41 C 0.3316(9) 0.0782(8) 0.3651(7) 0.083(3) Uani 1 1 d . . .
C42 C 0.4079(10) 0.1513(9) 0.3896(8) 0.112(5) Uani 1 1 d . . .
H42 H 0.4617 0.1817 0.4449 0.134 Uiso 1 1 calc R . .
C43 C 0.4069(11) 0.1839(7) 0.3292(13) 0.126(6) Uani 1 1 d . . .
H43 H 0.4620 0.2342 0.3459 0.151 Uiso 1 1 calc R . .
C44 C 0.3237(9) 0.1400(7) 0.2465(8) 0.082(3) Uani 1 1 d . . .
C45 C 0.2458(7) 0.0649(6) 0.2271(6) 0.065(2) Uani 1 1 d . . .
H45 H 0.1881 0.0333 0.1733 0.078 Uiso 1 1 calc R . .
C46 C 0.2522(7) 0.0370(6) 0.2843(5) 0.060(2) Uani 1 1 d . . .
H46 H 0.1987 -0.0139 0.2676 0.072 Uiso 1 1 calc R . .
C47 C 0.3424(16) 0.0439(12) 0.4307(11) 0.142(7) Uani 1 1 d . . .
H47 H 0.4251 0.0548 0.4643 0.170 Uiso 1 1 calc R . .
C48 C 0.2844(16) -0.0347(14) 0.3923(11) 0.161(8) Uani 1 1 d . . .
H48A H 0.2025 -0.0433 0.3639 0.241 Uiso 1 1 calc R . .
H48B H 0.2933 -0.0564 0.4321 0.241 Uiso 1 1 calc R . .
H48C H 0.3146 -0.0625 0.3524 0.241 Uiso 1 1 calc R . .
C49 C 0.286(2) 0.097(2) 0.4829(12) 0.38(3) Uani 1 1 d . . .
H49A H 0.2848 0.0827 0.5267 0.564 Uiso 1 1 calc R . .
H49B H 0.2067 0.0881 0.4476 0.564 Uiso 1 1 calc R . .
H49C H 0.3310 0.1547 0.5069 0.564 Uiso 1 1 calc R . .
C50 C 0.3246(13) 0.1632(10) 0.1770(12) 0.165(8) Uani 1 1 d . . .
H50A H 0.3595 0.1299 0.1443 0.248 Uiso 1 1 calc R . .
H50B H 0.3695 0.2205 0.2009 0.248 Uiso 1 1 calc R . .
H50C H 0.2452 0.1538 0.1420 0.248 Uiso 1 1 calc R . .
C51 C 0.9844(6) -0.2495(4) 0.0306(4) 0.0457(17) Uani 1 1 d . . .
C52 C 0.9697(6) -0.3335(5) 0.0154(5) 0.0514(19) Uani 1 1 d . . .
H52 H 1.0330 -0.3476 0.0407 0.062 Uiso 1 1 calc R . .
C53 C 0.8609(6) -0.3938(4) -0.0372(4) 0.0471(18) Uani 1 1 d . . .
H53 H 0.8527 -0.4484 -0.0475 0.057 Uiso 1 1 calc R . .
C54 C 0.7626(6) -0.3748(5) -0.0753(4) 0.0471(18) Uani 1 1 d . . .
C55 C 0.7766(6) -0.2930(4) -0.0604(4) 0.0438(17) Uani 1 1 d . . .
H55 H 0.7131 -0.2788 -0.0853 0.053 Uiso 1 1 calc R . .
C56 C 0.8868(7) -0.2321(5) -0.0077(4) 0.0478(18) Uani 1 1 d . . .
H56 H 0.8945 -0.1778 0.0019 0.057 Uiso 1 1 calc R . .
C57 C 1.1012(7) -0.1830(6) 0.0848(5) 0.064(2) Uani 1 1 d . . .
H57 H 1.0861 -0.1311 0.1105 0.076 Uiso 1 1 calc R . .
C58 C 1.1807(7) -0.1954(6) 0.1543(6) 0.080(3) Uani 1 1 d . . .
H58A H 1.1437 -0.1958 0.1921 0.120 Uiso 1 1 calc R . .
H58B H 1.2544 -0.1512 0.1838 0.120 Uiso 1 1 calc R . .
H58C H 1.1945 -0.2471 0.1311 0.120 Uiso 1 1 calc R . .
C59 C 1.1619(11) -0.1743(10) 0.0293(9) 0.152(7) Uani 1 1 d . . .
H59A H 1.1696 -0.2264 -0.0018 0.228 Uiso 1 1 calc R . .
H59B H 1.2387 -0.1336 0.0628 0.228 Uiso 1 1 calc R . .
H59C H 1.1163 -0.1573 -0.0086 0.228 Uiso 1 1 calc R . .
C60 C 0.6468(6) -0.4406(5) -0.1266(5) 0.056(2) Uani 1 1 d . . .
H60A H 0.5857 -0.4161 -0.1350 0.083 Uiso 1 1 calc R . .
H60B H 0.6336 -0.4731 -0.0983 0.083 Uiso 1 1 calc R . .
H60C H 0.6460 -0.4754 -0.1796 0.083 Uiso 1 1 calc R . .
C61 C 0.6947(15) 0.278(2) 0.1482(9) 0.260(17) Uani 1 1 d D . .
C62 C 0.3114(16) 0.6687(10) 0.3139(10) 0.206(9) Uiso 1 1 d 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'
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
_geom_angle_publ_flag
O2 Ru1 O1 88.52(17) . . ?
O2 Ru1 N3 83.0(2) . 2_756 ?
O1 Ru1 N3 82.25(19) . 2_756 ?
O2 Ru1 C36 87.2(3) . . ?
O1 Ru1 C36 137.9(2) . . ?
N3 Ru1 C36 138.4(3) 2_756 . ?
O2 Ru1 C35 101.5(2) . . ?
O1 Ru1 C35 168.5(2) . . ?
N3 Ru1 C35 104.5(3) 2_756 . ?
C36 Ru1 C35 38.5(3) . . ?
O2 Ru1 C34 134.6(3) . . ?
O1 Ru1 C34 135.1(3) . . ?
N3 Ru1 C34 90.5(2) 2_756 . ?
C36 Ru1 C34 68.6(3) . . ?
C35 Ru1 C34 37.2(3) . . ?
O2 Ru1 C33 167.8(2) . . ?
O1 Ru1 C33 101.9(2) . . ?
N3 Ru1 C33 104.5(3) 2_756 . ?
C36 Ru1 C33 80.8(3) . . ?
C35 Ru1 C33 67.5(3) . . ?
C34 Ru1 C33 37.5(3) . . ?
O2 Ru1 C32 138.0(3) . . ?
O1 Ru1 C32 88.3(2) . . ?
N3 Ru1 C32 137.8(3) 2_756 . ?
C36 Ru1 C32 68.2(3) . . ?
C35 Ru1 C32 80.4(3) . . ?
C34 Ru1 C32 68.0(3) . . ?
C33 Ru1 C32 37.8(3) . . ?
O2 Ru1 C31 103.7(3) . . ?
O1 Ru1 C31 103.1(2) . . ?
N3 Ru1 C31 171.4(3) 2_756 . ?
C36 Ru1 C31 38.5(3) . . ?
C35 Ru1 C31 69.1(3) . . ?
C34 Ru1 C31 81.0(3) . . ?
C33 Ru1 C31 68.0(3) . . ?
C32 Ru1 C31 37.2(3) . . ?
O4 Ru2 O3 86.69(18) . . ?
O4 Ru2 N1 82.8(2) . . ?
O3 Ru2 N1 83.9(2) . . ?
O4 Ru2 C43 121.5(6) . . ?
O3 Ru2 C43 150.4(6) . . ?
N1 Ru2 C43 90.6(4) . . ?
O4 Ru2 C42 161.9(5) . . ?
O3 Ru2 C42 111.4(5) . . ?
N1 Ru2 C42 97.6(4) . . ?
C43 Ru2 C42 40.5(5) . . ?
O4 Ru2 C46 114.9(3) . . ?
O3 Ru2 C46 98.2(3) . . ?
N1 Ru2 C46 162.2(3) . . ?
C43 Ru2 C46 78.9(4) . . ?
C42 Ru2 C46 65.1(4) . . ?
O4 Ru2 C45 91.2(3) . . ?
O3 Ru2 C45 125.9(3) . . ?
N1 Ru2 C45 149.4(3) . . ?
C43 Ru2 C45 67.2(5) . . ?
C42 Ru2 C45 79.3(4) . . ?
C46 Ru2 C45 36.2(3) . . ?
O4 Ru2 C44 92.4(4) . . ?
O3 Ru2 C44 163.3(3) . . ?
N1 Ru2 C44 112.6(3) . . ?
C43 Ru2 C44 38.2(5) . . ?
C42 Ru2 C44 70.7(5) . . ?
C46 Ru2 C44 67.1(4) . . ?
C45 Ru2 C44 37.4(3) . . ?
O4 Ru2 C41 150.8(4) . . ?
O3 Ru2 C41 91.0(3) . . ?
N1 Ru2 C41 126.0(4) . . ?
C43 Ru2 C41 68.9(6) . . ?
C42 Ru2 C41 35.9(5) . . ?
C46 Ru2 C41 36.7(3) . . ?
C45 Ru2 C41 66.8(4) . . ?
C44 Ru2 C41 81.7(4) . . ?
O5 Ru3 O6 87.56(18) . . ?
O5 Ru3 N2 84.32(19) . . ?
O6 Ru3 N2 81.4(2) . . ?
O5 Ru3 C56 118.4(2) . . ?
O6 Ru3 C56 153.4(2) . . ?
N2 Ru3 C56 95.1(2) . . ?
O5 Ru3 C53 119.9(2) . . ?
O6 Ru3 C53 92.3(2) . . ?
N2 Ru3 C53 154.8(2) . . ?
C56 Ru3 C53 79.7(3) . . ?
O5 Ru3 C55 156.1(2) . . ?
O6 Ru3 C55 115.6(2) . . ?
N2 Ru3 C55 92.9(2) . . ?
C56 Ru3 C55 38.0(3) . . ?
C53 Ru3 C55 67.8(3) . . ?
O5 Ru3 C54 157.6(2) . . ?
O6 Ru3 C54 89.9(2) . . ?
N2 Ru3 C54 117.3(2) . . ?
C56 Ru3 C54 68.2(3) . . ?
C53 Ru3 C54 37.9(3) . . ?
C55 Ru3 C54 37.6(3) . . ?
O5 Ru3 C52 93.5(2) . . ?
O6 Ru3 C52 119.3(2) . . ?
N2 Ru3 C52 159.1(3) . . ?
C56 Ru3 C52 67.7(3) . . ?
C53 Ru3 C52 37.4(3) . . ?
C55 Ru3 C52 80.7(3) . . ?
C54 Ru3 C52 68.5(3) . . ?
O5 Ru3 C51 92.6(2) . . ?
O6 Ru3 C51 157.7(2) . . ?
N2 Ru3 C51 120.9(2) . . ?
C56 Ru3 C51 37.1(3) . . ?
C53 Ru3 C51 68.3(3) . . ?
C55 Ru3 C51 68.4(3) . . ?
C54 Ru3 C51 81.4(3) . . ?
C52 Ru3 C51 38.4(3) . . ?
C10 N1 C6 118.6(6) . . ?
C10 N1 Ru2 118.4(5) . . ?
C6 N1 Ru2 122.8(5) . . ?
C20 N2 C16 118.4(6) . . ?
C20 N2 Ru3 124.6(4) . . ?
C16 N2 Ru3 117.1(4) . . ?
C26 N3 C30 118.7(6) . . ?
C26 N3 Ru1 119.7(4) . 2_756 ?
C30 N3 Ru1 121.6(4) . 2_756 ?
C2 O1 Ru1 127.4(4) . . ?
C4 O2 Ru1 126.6(4) . . ?
C12 O3 Ru2 126.5(4) . . ?
C14 O4 Ru2 128.0(5) . . ?
C24 O5 Ru3 128.0(4) . . ?
C22 O6 Ru3 127.3(4) . . ?
O8 S1 O9 114.9(8) . . ?
O8 S1 O7 116.9(6) . . ?
O9 S1 O7 101.2(8) . . ?
O8 S1 C61 107.6(6) . . ?
O9 S1 C61 108.6(13) . . ?
O7 S1 C61 107.1(8) . . ?
O11 S2 O10 125.7(5) . . ?
O11 S2 O12 107.1(5) . . ?
O10 S2 O12 105.5(6) . . ?
O11 S2 C62 114.7(7) . . ?
O10 S2 C62 106.9(7) . . ?
O12 S2 C62 90.8(6) . . ?
O13 S3 O15 112.4(9) . . ?
O13 S3 O14 126.4(13) . . ?
O15 S3 O14 100.6(9) . . ?
O13 S3 S3 123.4(12) . 2_776 ?
O15 S3 S3 103.1(10) . 2_776 ?
O14 S3 S3 85.9(9) . 2_776 ?
O1 C2 C3 125.8(6) . . ?
O1 C2 C1 113.8(6) . . ?
C3 C2 C1 120.4(6) . . ?
C4 C3 C2 123.9(6) . . ?
C4 C3 C8 119.7(6) . . ?
C2 C3 C8 116.4(6) . . ?
O2 C4 C3 126.8(6) . . ?
O2 C4 C5 113.5(6) . . ?
C3 C4 C5 119.6(6) . . ?
N1 C6 C7 121.2(7) . . ?
C8 C7 C6 121.2(7) . . ?
C7 C8 C9 116.7(6) . . ?
C7 C8 C3 124.3(6) . . ?
C9 C8 C3 119.0(7) . . ?
C8 C9 C10 121.0(8) . . ?
N1 C10 C9 121.3(8) . . ?
O3 C12 C13 125.6(6) . . ?
O3 C12 C11 113.7(6) . . ?
C13 C12 C11 120.6(6) . . ?
C12 C13 C14 123.6(6) . . ?
C12 C13 C18 117.8(6) . . ?
C14 C13 C18 118.4(6) . . ?
O4 C14 C13 124.0(7) . . ?
O4 C14 C15 113.7(7) . . ?
C13 C14 C15 122.3(7) . . ?
N2 C16 C17 120.9(6) . . ?
C18 C17 C16 121.4(6) . . ?
C17 C18 C19 115.8(6) . . ?
C17 C18 C13 122.6(6) . . ?
C19 C18 C13 121.6(6) . . ?
C20 C19 C18 120.6(6) . . ?
N2 C20 C19 122.9(6) . . ?
O6 C22 C23 126.3(6) . . ?
O6 C22 C21 113.6(6) . . ?
C23 C22 C21 120.0(6) . . ?
C22 C23 C24 124.8(6) . . ?
C22 C23 C28 118.6(6) . . ?
C24 C23 C28 116.5(6) . . ?
O5 C24 C23 125.1(6) . . ?
O5 C24 C25 115.0(6) . . ?
C23 C24 C25 119.9(6) . . ?
N3 C26 C27 120.3(6) . . ?
C26 C27 C28 121.9(6) . . ?
C29 C28 C27 115.9(6) . . ?
C29 C28 C23 122.5(6) . . ?
C27 C28 C23 121.6(6) . . ?
C30 C29 C28 120.8(7) . . ?
N3 C30 C29 122.4(6) . . ?
C32 C31 C36 118.7(7) . . ?
C32 C31 C37 121.9(8) . . ?
C36 C31 C37 119.3(9) . . ?
C32 C31 Ru1 71.2(4) . . ?
C36 C31 Ru1 69.5(4) . . ?
C37 C31 Ru1 128.5(6) . . ?
C31 C32 C33 121.0(7) . . ?
C31 C32 Ru1 71.6(4) . . ?
C33 C32 Ru1 71.0(4) . . ?
C34 C33 C32 120.2(7) . . ?
C34 C33 Ru1 71.2(4) . . ?
C32 C33 Ru1 71.1(4) . . ?
C35 C34 C33 120.3(7) . . ?
C35 C34 C40 119.5(8) . . ?
C33 C34 C40 120.0(8) . . ?
C35 C34 Ru1 71.3(4) . . ?
C33 C34 Ru1 71.3(4) . . ?
C40 C34 Ru1 126.0(5) . . ?
C34 C35 C36 119.9(7) . . ?
C34 C35 Ru1 71.5(4) . . ?
C36 C35 Ru1 69.9(4) . . ?
C35 C36 C31 119.9(8) . . ?
C35 C36 Ru1 71.6(4) . . ?
C31 C36 Ru1 72.0(4) . . ?
C38 C37 C31 115.2(11) . . ?
C38 C37 C39 109.5(13) . . ?
C31 C37 C39 113.9(11) . . ?
C42 C41 C46 118.1(12) . . ?
C42 C41 C47 117.4(13) . . ?
C46 C41 C47 124.4(13) . . ?
C42 C41 Ru2 70.7(7) . . ?
C46 C41 Ru2 70.7(5) . . ?
C47 C41 Ru2 128.1(7) . . ?
C41 C42 C43 119.7(12) . . ?
C41 C42 Ru2 73.5(6) . . ?
C43 C42 Ru2 68.4(6) . . ?
C44 C43 C42 120.7(12) . . ?
C44 C43 Ru2 73.7(6) . . ?
C42 C43 Ru2 71.1(6) . . ?
C45 C44 C43 115.4(11) . . ?
C45 C44 C50 119.5(12) . . ?
C43 C44 C50 124.5(13) . . ?
C45 C44 Ru2 71.2(5) . . ?
C43 C44 Ru2 68.1(6) . . ?
C50 C44 Ru2 123.7(7) . . ?
C46 C45 C44 121.5(10) . . ?
C46 C45 Ru2 71.0(5) . . ?
C44 C45 Ru2 71.4(5) . . ?
C45 C46 C41 124.5(10) . . ?
C45 C46 Ru2 72.8(5) . . ?
C41 C46 Ru2 72.6(6) . . ?
C48 C47 C49 114(2) . . ?
C48 C47 C41 109.3(16) . . ?
C49 C47 C41 99.2(15) . . ?
C56 C51 C52 117.4(7) . . ?
C56 C51 C57 121.1(7) . . ?
C52 C51 C57 121.5(7) . . ?
C56 C51 Ru3 69.8(4) . . ?
C52 C51 Ru3 70.0(4) . . ?
C57 C51 Ru3 132.1(5) . . ?
C53 C52 C51 119.9(7) . . ?
C53 C52 Ru3 70.9(4) . . ?
C51 C52 Ru3 71.6(4) . . ?
C52 C53 C54 121.8(7) . . ?
C52 C53 Ru3 71.7(4) . . ?
C54 C53 Ru3 71.4(4) . . ?
C55 C54 C53 118.5(7) . . ?
C55 C54 C60 121.9(7) . . ?
C53 C54 C60 119.5(7) . . ?
C55 C54 Ru3 70.9(4) . . ?
C53 C54 Ru3 70.7(4) . . ?
C60 C54 Ru3 127.6(5) . . ?
C54 C55 C56 119.7(7) . . ?
C54 C55 Ru3 71.5(4) . . ?
C56 C55 Ru3 70.6(4) . . ?
C51 C56 C55 122.8(7) . . ?
C51 C56 Ru3 73.0(4) . . ?
C55 C56 Ru3 71.4(4) . . ?
C51 C57 C59 107.7(8) . . ?
C51 C57 C58 115.7(8) . . ?
C59 C57 C58 110.4(9) . . ?
F1 C61 F2 115(2) . . ?
F1 C61 F3 104.9(17) . . ?
F2 C61 F3 117.2(18) . . ?
F1 C61 S1 115.1(15) . . ?
F2 C61 S1 95.0(14) . . ?
F3 C61 S1 109.4(14) . . ?
F4 C62 F5 134.2(18) . . ?
F4 C62 F6 111.3(16) . . ?
F5 C62 F6 102.0(15) . . ?
F4 C62 S2 93.9(11) . . ?
F5 C62 S2 108.2(11) . . ?
F6 C62 S2 103.5(12) . . ?
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 O2 2.040(5) . ?
Ru1 O1 2.043(4) . ?
Ru1 N3 2.131(5) 2_756 ?
Ru1 C36 2.158(7) . ?
Ru1 C35 2.180(7) . ?
Ru1 C34 2.183(7) . ?
Ru1 C33 2.183(7) . ?
Ru1 C32 2.185(7) . ?
Ru1 C31 2.191(7) . ?
Ru2 O4 2.049(5) . ?
Ru2 O3 2.054(4) . ?
Ru2 N1 2.111(6) . ?
Ru2 C43 2.123(10) . ?
Ru2 C42 2.161(10) . ?
Ru2 C46 2.171(8) . ?
Ru2 C45 2.192(8) . ?
Ru2 C44 2.195(9) . ?
Ru2 C41 2.196(11) . ?
Ru3 O5 2.053(5) . ?
Ru3 O6 2.063(5) . ?
Ru3 N2 2.138(5) . ?
Ru3 C56 2.170(7) . ?
Ru3 C53 2.179(7) . ?
Ru3 C55 2.181(7) . ?
Ru3 C54 2.188(7) . ?
Ru3 C52 2.189(7) . ?
Ru3 C51 2.211(7) . ?
N1 C10 1.339(11) . ?
N1 C6 1.349(9) . ?
N2 C20 1.303(8) . ?
N2 C16 1.356(8) . ?
N3 C26 1.329(9) . ?
N3 C30 1.342(8) . ?
N3 Ru1 2.131(5) 2_756 ?
O1 C2 1.273(8) . ?
O2 C4 1.283(8) . ?
O3 C12 1.290(8) . ?
O4 C14 1.281(8) . ?
O5 C24 1.276(8) . ?
O6 C22 1.279(8) . ?
O7 S1 1.438(8) . ?
O8 S1 1.379(9) . ?
O9 S1 1.425(9) . ?
O10 S2 1.389(7) . ?
O11 S2 1.360(7) . ?
O12 S2 1.749(10) . ?
F1 C61 1.314(16) . ?
F2 C61 1.32(3) . ?
F3 C61 1.364(19) . ?
F4 C62 1.363(15) . ?
F5 C62 1.370(15) . ?
F6 C62 1.379(16) . ?
S1 C61 1.748(15) . ?
S2 C62 1.753(16) . ?
S3 O13 1.124(10) . ?
S3 O15 1.432(14) . ?
S3 O14 1.621(15) . ?
S3 S3 1.816(12) 2_776 ?
C1 C2 1.509(9) . ?
C2 C3 1.414(9) . ?
C3 C4 1.399(9) . ?
C3 C8 1.494(9) . ?
C4 C5 1.507(10) . ?
C6 C7 1.385(9) . ?
C7 C8 1.369(10) . ?
C8 C9 1.376(10) . ?
C9 C10 1.389(11) . ?
C11 C12 1.502(9) . ?
C12 C13 1.414(10) . ?
C13 C14 1.431(10) . ?
C13 C18 1.489(9) . ?
C14 C15 1.481(11) . ?
C16 C17 1.377(9) . ?
C17 C18 1.370(9) . ?
C18 C19 1.387(9) . ?
C19 C20 1.371(9) . ?
C21 C22 1.509(10) . ?
C22 C23 1.377(9) . ?
C23 C24 1.426(9) . ?
C23 C28 1.507(9) . ?
C24 C25 1.484(10) . ?
C26 C27 1.381(10) . ?
C27 C28 1.385(9) . ?
C28 C29 1.366(9) . ?
C29 C30 1.366(10) . ?
C31 C32 1.396(12) . ?
C31 C36 1.434(11) . ?
C31 C37 1.526(12) . ?
C32 C33 1.416(11) . ?
C33 C34 1.403(10) . ?
C34 C35 1.393(11) . ?
C34 C40 1.500(11) . ?
C35 C36 1.432(11) . ?
C37 C38 1.392(19) . ?
C37 C39 1.528(18) . ?
C41 C42 1.343(18) . ?
C41 C46 1.375(13) . ?
C41 C47 1.58(2) . ?
C42 C43 1.48(2) . ?
C43 C44 1.416(19) . ?
C44 C45 1.408(13) . ?
C44 C50 1.535(17) . ?
C45 C46 1.356(12) . ?
C47 C48 1.31(2) . ?
C47 C49 1.56(2) . ?
C51 C56 1.395(10) . ?
C51 C52 1.447(11) . ?
C51 C57 1.513(10) . ?
C52 C53 1.402(10) . ?
C53 C54 1.419(10) . ?
C54 C55 1.409(10) . ?
C54 C60 1.496(10) . ?
C55 C56 1.417(10) . ?
C57 C59 1.516(13) . ?
C57 C58 1.526(13) . ?
