#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:54:53 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179459 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/56/4335690.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_4335690
loop_
_publ_author_name
'Anurag Mishra'
'Hyunji Jung'
'Min Hyung Lee'
'Myoung Soo Lah'
'Ki-Whan Chi'
_publ_section_title
;
 Synthesis and Characterization of Self-Assembled Nanoscopic
 Metallarectangles Capable of Binding Fullerenes with Size-Selective
 Responses
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8573
_journal_page_last               8578
_journal_paper_doi               10.1021/ic401685s
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C124 H108 F12 N8 O26 Ru4 S4'
_chemical_formula_weight         2886.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.16(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.30(3)
_cell_length_b                   10.242(13)
_cell_length_c                   24.98(3)
_cell_measurement_reflns_used    22071
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      3.31
_cell_volume                     5907(13)
_computing_cell_refinement       'Rigaku Rapid Auto'
_computing_data_collection       'Rigaku Rapid Auto'
_computing_data_reduction        'Rigaku Rapid Auto'
_computing_molecular_graphics    'Diamond 3.2g,ORTEP3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'imaging plate'
_diffrn_measurement_method       '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  0.0994
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22071
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.8888
_exptl_absorpt_correction_T_min  0.6367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Rigaku Rapid Auto'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       needle
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.902
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       0.0019(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.706
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         5365
_refine_ls_number_restraints     561
_refine_ls_restrained_S_all      1.688
_refine_ls_R_factor_all          0.2392
_refine_ls_R_factor_gt           0.1819
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4658
_refine_ls_wR_factor_ref         0.4952
_reflns_number_gt                2992
_reflns_number_total             5365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401685s_si_001.cif
_cod_data_source_block           o11_04mo
_cod_original_cell_volume        5906(12)
_cod_database_code               4335690
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.01817(10) 0.4479(3) -0.15193(10) 0.1374(15) Uani 1 1 d .
Ru2 Ru 0.68607(11) 0.3810(3) 1.19223(10) 0.1521(16) Uani 1 1 d .
C1 C 0.30948(11) 0.3559(3) 0.47431(10) 0.165(13) Uani 1 1 d RDU
C2 C 0.29468(11) 0.2701(3) 0.51072(10) 0.177(14) Uani 1 1 d RU
H2 H 0.2638 0.2101 0.4965 0.212 Uiso 1 1 calc R
C3 C 0.32513(11) 0.2722(3) 0.56796(10) 0.24(2) Uani 1 1 d RU
H3 H 0.3150 0.2136 0.5928 0.287 Uiso 1 1 calc R
C4 C 0.37038(11) 0.3600(3) 0.58878(10) 0.173(14) Uani 1 1 d RDU
C5 C 0.38519(11) 0.4458(3) 0.55237(10) 0.168(13) Uani 1 1 d RU
H5 H 0.4161 0.5058 0.5666 0.202 Uiso 1 1 calc R
C6 C 0.35474(11) 0.4437(3) 0.49513(10) 0.180(14) Uani 1 1 d RU
H6 H 0.3649 0.5023 0.4702 0.216 Uiso 1 1 calc R
C7 C 0.2723(10) 0.367(4) 0.4161(7) 0.193(16) Uani 1 1 d DU
O8 O 0.2208(10) 0.329(3) 0.3988(10) 0.200(10) Uani 1 1 d DU
N9 N 0.2991(6) 0.3895(12) 0.3770(6) 0.147(9) Uani 1 1 d DU
H9 H 0.3369 0.3951 0.3926 0.176 Uiso 1 1 calc R
C10 C 0.2832(6) 0.4070(12) 0.3170(6) 0.138(10) Uani 1 1 d RDU
C11 C 0.2333(6) 0.4801(12) 0.2934(6) 0.191(15) Uani 1 1 d RU
H11 H 0.2157 0.5252 0.3171 0.229 Uiso 1 1 calc R
C12 C 0.2091(6) 0.4873(12) 0.2352(6) 0.152(12) Uani 1 1 d RU
H12 H 0.1750 0.5373 0.2191 0.183 Uiso 1 1 calc R
C13 C 0.2348(6) 0.4213(12) 0.2006(6) 0.144(11) Uani 1 1 d RU
C14 C 0.2847(6) 0.3482(12) 0.2241(6) 0.167(12) Uani 1 1 d RU
H14 H 0.3022 0.3031 0.2005 0.200 Uiso 1 1 calc R
C15 C 0.3089(6) 0.3410(12) 0.2824(6) 0.188(14) Uani 1 1 d RU
H15 H 0.3429 0.2910 0.2985 0.225 Uiso 1 1 calc R
C16 C 0.2100(13) 0.423(3) 0.1397(13) 0.142(11) Uani 1 1 d U
C17 C 0.1883(5) 0.4224(15) 0.0910(6) 0.131(10) Uani 1 1 d U
C18 C 0.1517(5) 0.4470(15) 0.0347(6) 0.142(11) Uani 1 1 d RU
C19 C 0.1216(5) 0.5568(15) 0.0084(6) 0.149(12) Uani 1 1 d RU
H19 H 0.1257 0.6371 0.0283 0.179 Uiso 1 1 calc R
C20 C 0.0855(5) 0.5491(15) -0.0470(6) 0.112(8) Uani 1 1 d RU
H20 H 0.0649 0.6241 -0.0649 0.135 Uiso 1 1 calc R
N21 N 0.0794(5) 0.4315(15) -0.0761(6) 0.122(7) Uani 1 1 d RU
C22 C 0.1096(5) 0.3217(15) -0.0498(6) 0.148(11) Uani 1 1 d RU
H22 H 0.1055 0.2414 -0.0697 0.177 Uiso 1 1 calc R
C23 C 0.1457(5) 0.3294(15) 0.0056(6) 0.153(11) Uani 1 1 d RU
H23 H 0.1663 0.2544 0.0235 0.183 Uiso 1 1 calc R
C24 C 0.4040(14) 0.360(5) 0.6459(9) 0.24(2) Uani 1 1 d DU
O25 O 0.3801(10) 0.294(3) 0.6756(10) 0.195(10) Uani 1 1 d DU
N26 N 0.4584(7) 0.4163(18) 0.6625(7) 0.189(12) Uani 1 1 d DU
H26 H 0.4697 0.4571 0.6367 0.227 Uiso 1 1 calc R
C27 C 0.4975(7) 0.4128(18) 0.7183(7) 0.155(12) Uani 1 1 d RDU
C28 C 0.4923(7) 0.3128(18) 0.7541(7) 0.36(4) Uani 1 1 d RU
H28 H 0.4634 0.2476 0.7409 0.433 Uiso 1 1 calc R
C29 C 0.5294(7) 0.3080(18) 0.8091(7) 0.229(19) Uani 1 1 d RU
H29 H 0.5259 0.2396 0.8335 0.275 Uiso 1 1 calc R
C30 C 0.5717(7) 0.4033(18) 0.8284(7) 0.171(13) Uani 1 1 d RU
C31 C 0.5769(7) 0.5034(18) 0.7927(7) 0.27(2) Uani 1 1 d RU
H31 H 0.6057 0.5685 0.8059 0.323 Uiso 1 1 calc R
C32 C 0.5397(7) 0.5081(18) 0.7376(7) 0.25(2) Uani 1 1 d RU
H32 H 0.5433 0.5765 0.7132 0.298 Uiso 1 1 calc R
C33 C 0.6023(14) 0.424(3) 0.8807(13) 0.151(12) Uani 1 1 d U
C34 C 0.6236(3) 0.4149(11) 0.9289(5) 0.167(13) Uani 1 1 d U
C35 C 0.6433(3) 0.4124(11) 0.9919(5) 0.145(11) Uani 1 1 d RU
C36 C 0.6653(3) 0.2956(11) 1.0183(5) 0.159(12) Uani 1 1 d RU
H36 H 0.6702 0.2230 0.9966 0.191 Uiso 1 1 calc R
C37 C 0.6802(3) 0.2850(11) 1.0766(5) 0.158(12) Uani 1 1 d RU
H37 H 0.6952 0.2052 1.0947 0.189 Uiso 1 1 calc R
N38 N 0.6731(3) 0.3912(11) 1.1084(5) 0.155(10) Uani 1 1 d RU
C39 C 0.6511(3) 0.5080(11) 1.0820(5) 0.135(10) Uani 1 1 d RU
H39 H 0.6462 0.5806 1.1038 0.162 Uiso 1 1 calc R
C40 C 0.6362(3) 0.5186(11) 1.0238(5) 0.128(10) Uani 1 1 d RU
H40 H 0.6212 0.5984 1.0057 0.153 Uiso 1 1 calc R
C41 C -0.0616(3) 0.5455(11) -0.1803(5) 0.171(13) Uani 1 1 d RDU
C42 C -0.0524(3) 0.5033(11) -0.1254(5) 0.131(10) Uani 1 1 d RU
H42 H -0.0528 0.5643 -0.0968 0.157 Uiso 1 1 calc R
C43 C -0.0426(3) 0.3717(11) -0.1121(5) 0.145(11) Uani 1 1 d RU
H43 H -0.0363 0.3429 -0.0745 0.173 Uiso 1 1 calc R
C44 C -0.0420(3) 0.2824(11) -0.1538(5) 0.147(11) Uani 1 1 d RDU
C45 C -0.0512(3) 0.3247(11) -0.2088(5) 0.135(10) Uani 1 1 d RU
H45 H -0.0507 0.2636 -0.2373 0.162 Uiso 1 1 calc R
C46 C -0.0610(3) 0.4562(11) -0.2221(5) 0.131(10) Uani 1 1 d RU
H46 H -0.0673 0.4850 -0.2596 0.157 Uiso 1 1 calc R
C47 C -0.0652(15) 0.693(2) -0.1841(16) 0.187(14) Uani 1 1 d DU
H47A H -0.0317 0.7244 -0.1724 0.281 Uiso 1 1 calc R
H47B H -0.0873 0.7224 -0.1607 0.281 Uiso 1 1 d R
H47C H -0.0836 0.7206 -0.2222 0.281 Uiso 1 1 d R
C48 C -0.0309(11) 0.1393(19) -0.1429(10) 0.145(11) Uani 1 1 d DU
H48 H -0.0055 0.1364 -0.1028 0.174 Uiso 1 1 calc R
C49 C -0.0853(15) 0.065(3) -0.1418(19) 0.230(19) Uani 1 1 d DU
H49A H -0.0954 0.0898 -0.1143 0.346 Uiso 1 1 calc R
H49B H -0.0775 -0.0275 -0.1409 0.346 Uiso 1 1 d R
H49C H -0.1131 0.0869 -0.1773 0.346 Uiso 1 1 d R
C50 C 0.0055(5) 0.0689(15) -0.1747(6) 0.165(13) Uani 1 1 d DU
H50A H -0.0166 0.0306 -0.2030 0.248 Uiso 1 1 calc R
H50B H 0.0306 0.0062 -0.1505 0.248 Uiso 1 1 d R
H50C H 0.0283 0.1321 -0.1869 0.248 Uiso 1 1 d R
C51 C 0.5978(5) 0.3494(15) 1.1785(6) 0.163(13) Uani 1 1 d RDU
C52 C 0.6290(5) 0.2379(15) 1.2012(6) 0.211(17) Uani 1 1 d RU
H52 H 0.6195 0.1566 1.1822 0.253 Uiso 1 1 calc R
C53 C 0.6741(5) 0.2453(15) 1.2516(6) 0.172(14) Uani 1 1 d RU
H53 H 0.6954 0.1691 1.2670 0.207 Uiso 1 1 calc R
C54 C 0.6880(5) 0.3642(15) 1.2793(6) 0.171(14) Uani 1 1 d RDU
C55 C 0.6568(5) 0.4757(15) 1.2567(6) 0.168(13) Uani 1 1 d RU
H55 H 0.6663 0.5570 1.2757 0.202 Uiso 1 1 calc R
C56 C 0.6117(5) 0.4683(15) 1.2063(6) 0.124(9) Uani 1 1 d RU
H56 H 0.5903 0.5445 1.1908 0.149 Uiso 1 1 calc R
C57 C 0.5489(15) 0.370(5) 1.1232(13) 0.24(2) Uani 1 1 d DU
H57A H 0.5282 0.3029 1.1154 0.360 Uiso 1 1 calc R
H57B H 0.5646 0.3869 1.0930 0.360 Uiso 1 1 d R
H57C H 0.5252 0.4426 1.1268 0.360 Uiso 1 1 d R
C58 C 0.7378(12) 0.361(2) 1.3338(10) 0.181(14) Uani 1 1 d DU
H58 H 0.7660 0.2934 1.3302 0.217 Uiso 1 1 calc R
C59 C 0.7178(15) 0.326(4) 1.3843(12) 0.206(15) Uani 1 1 d DU
H59A H 0.6899 0.2732 1.3739 0.309 Uiso 1 1 calc R
H59B H 0.7052 0.4009 1.4002 0.309 Uiso 1 1 d R
H59C H 0.7488 0.2836 1.4126 0.309 Uiso 1 1 d R
C60 C 0.7703(7) 0.4917(13) 1.3485(4) 0.176(14) Uani 1 1 d DU
H60A H 0.8043 0.4825 1.3476 0.264 Uiso 1 1 calc R
H60B H 0.7707 0.5190 1.3854 0.264 Uiso 1 1 d R
H60C H 0.7503 0.5556 1.3213 0.264 Uiso 1 1 d R
C61 C 0.1092(7) 0.5715(13) -0.1770(4) 0.096(7) Uani 1 1 d RU
C62 C 0.1200(7) 0.4390(13) -0.1806(4) 0.088(7) Uani 1 1 d RU
C63 C 0.1716(7) 0.3978(13) -0.1879(4) 0.134(10) Uani 1 1 d RU
H63 H 0.1789 0.3072 -0.1904 0.161 Uiso 1 1 calc R
C64 C 0.2126(7) 0.4891(13) -0.1917(4) 0.141(11) Uani 1 1 d RU
C65 C 0.2019(7) 0.6216(13) -0.1881(4) 0.130(11) Uani 1 1 d RU
C66 C 0.1502(7) 0.6628(13) -0.1807(4) 0.114(9) Uani 1 1 d RU
H66 H 0.1429 0.7534 -0.1783 0.136 Uiso 1 1 calc R
O67 O 0.0584(10) 0.5995(18) -0.1661(8) 0.149(7) Uani 1 1 d U
O68 O 0.0809(8) 0.3611(17) -0.1791(7) 0.122(6) Uani 1 1 d U
O69 O 0.2608(8) 0.4565(19) -0.1979(7) 0.130(6) Uani 1 1 d U
O70 O 0.2357(8) 0.7129(18) -0.1895(8) 0.139(7) Uani 1 1 d U
S1T S 0.4597(5) 0.3301(13) 0.4017(4) 0.161(4) Uani 1 1 d DU
O1T O 0.4276(11) 0.443(3) 0.4071(10) 0.201(11) Uani 1 1 d DU
O2T O 0.5063(12) 0.364(3) 0.3814(12) 0.238(13) Uani 1 1 d DU
O3T O 0.4240(9) 0.219(2) 0.3746(9) 0.183(9) Uani 1 1 d DU
C1T C 0.4796(19) 0.289(4) 0.4667(16) 0.188(17) Uani 1 1 d DU
F1T F 0.5293(9) 0.363(2) 0.5034(8) 0.209(9) Uani 1 1 d DU
F2T F 0.5150(9) 0.175(3) 0.4725(9) 0.226(10) Uani 1 1 d DU
F3T F 0.4526(9) 0.258(2) 0.4989(9) 0.191(9) Uani 1 1 d DU
S2T S 0.1005(6) 0.5797(14) 0.4837(6) 0.201(5) Uani 1 1 d DU
O4T O 0.0581(11) 0.644(2) 0.4380(10) 0.206(11) Uani 1 1 d DU
O5T O 0.0812(13) 0.450(2) 0.4891(12) 0.237(13) Uani 1 1 d DU
O6T O 0.1222(11) 0.650(3) 0.5364(9) 0.209(11) Uani 1 1 d DU
C2T C 0.1506(18) 0.608(4) 0.4560(18) 0.203(19) Uani 1 1 d DU
F4T F 0.1441(14) 0.545(2) 0.4013(11) 0.260(12) Uani 1 1 d DU
F5T F 0.1996(14) 0.528(3) 0.4828(14) 0.298(16) Uani 1 1 d DU
F6T F 0.1746(10) 0.714(2) 0.4518(10) 0.219(10) Uani 1 1 d DU
O1W O 0.9729(13) 0.739(3) 0.4775(14) 0.246(13) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O67 Ru1 N21 88.4(6) . .
O67 Ru1 O68 79.5(8) . .
N21 Ru1 O68 82.4(6) . .
O67 Ru1 C41 91.3(6) . .
N21 Ru1 C41 133.7(5) . .
O68 Ru1 C41 142.8(6) . .
O67 Ru1 C42 110.6(7) . .
N21 Ru1 C42 99.3(5) . .
O68 Ru1 C42 169.8(6) . .
C41 Ru1 C42 38.67(18) . .
O67 Ru1 C46 101.2(6) . .
N21 Ru1 C46 166.7(4) . .
O68 Ru1 C46 108.3(6) . .
C41 Ru1 C46 38.05(16) . .
C42 Ru1 C46 68.8(3) . .
O67 Ru1 C43 146.3(7) . .
N21 Ru1 C43 87.0(4) . .
O68 Ru1 C43 132.7(6) . .
C41 Ru1 C43 68.7(3) . .
C42 Ru1 C43 37.98(18) . .
C46 Ru1 C43 79.9(3) . .
O67 Ru1 C45 131.8(6) . .
N21 Ru1 C45 137.8(5) . .
O68 Ru1 C45 92.1(6) . .
C41 Ru1 C45 67.6(2) . .
C42 Ru1 C45 79.9(3) . .
C46 Ru1 C45 36.90(15) . .
C43 Ru1 C45 66.4(3) . .
O67 Ru1 C44 167.6(6) . .
N21 Ru1 C44 104.1(5) . .
O68 Ru1 C44 102.3(6) . .
C41 Ru1 C44 79.9(3) . .
C42 Ru1 C44 67.5(3) . .
C46 Ru1 C44 66.5(2) . .
C43 Ru1 C44 36.83(16) . .
C45 Ru1 C44 36.36(16) . .
N38 Ru2 C52 104.7(5) . .
N38 Ru2 O69 85.5(6) . 3_666
C52 Ru2 O69 167.6(7) . 3_666
N38 Ru2 C51 91.0(4) . .
C52 Ru2 C51 39.0(2) . .
O69 Ru2 C51 135.8(7) 3_666 .
N38 Ru2 C53 138.4(6) . .
C52 Ru2 C53 38.7(2) . .
O69 Ru2 C53 134.0(6) 3_666 .
C51 Ru2 C53 69.8(4) . .
N38 Ru2 C56 106.3(5) . .
C52 Ru2 C56 69.6(4) . .
O69 Ru2 C56 101.1(7) 3_666 .
C51 Ru2 C56 38.3(2) . .
C53 Ru2 C56 81.5(4) . .
N38 Ru2 O70 81.1(6) . 3_666
C52 Ru2 O70 108.3(7) . 3_666
O69 Ru2 O70 79.9(8) 3_666 3_666
C51 Ru2 O70 142.9(7) . 3_666
C53 Ru2 O70 92.5(7) . 3_666
C56 Ru2 O70 172.6(6) . 3_666
N38 Ru2 C54 172.5(4) . .
C52 Ru2 C54 69.1(4) . .
O69 Ru2 C54 100.1(6) 3_666 .
C51 Ru2 C54 81.5(4) . .
C53 Ru2 C54 37.8(2) . .
C56 Ru2 C54 67.9(4) . .
O70 Ru2 C54 104.7(6) 3_666 .
N38 Ru2 C55 139.5(5) . .
C52 Ru2 C55 81.5(4) . .
O69 Ru2 C55 86.1(6) 3_666 .
C51 Ru2 C55 68.6(4) . .
C53 Ru2 C55 68.1(4) . .
C56 Ru2 C55 37.5(2) . .
O70 Ru2 C55 135.8(6) 3_666 .
C54 Ru2 C55 37.3(2) . .
C2 C1 C6 120.0 . .
C2 C1 C7 119.7(13) . .
C6 C1 C7 119.7(14) . .
C1 C2 C3 120.0 . .
C4 C3 C2 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 C24 121.4(13) . .
C5 C4 C24 118.5(13) . .
C4 C5 C6 120.0 . .
C5 C6 C1 120.0 . .
O8 C7 N9 117(2) . .
O8 C7 C1 124(2) . .
N9 C7 C1 116.5(16) . .
C7 N9 C10 137.7(10) . .
C11 C10 C15 120.0 . .
C11 C10 N9 115.2 . .
C15 C10 N9 124.1 . .
C12 C11 C10 120.0 . .
C13 C12 C11 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 C16 121.8(14) . .
C14 C13 C16 118.1(14) . .
C15 C14 C13 120.0 . .
C14 C15 C10 120.0 . .
C17 C16 C13 178(3) . .
C16 C17 C18 164.8(18) . .
C19 C18 C23 120.0 . .
C19 C18 C17 132.8 . .
C23 C18 C17 107.0 . .
C20 C19 C18 120.0 . .
C19 C20 N21 120.0 . .
C22 N21 C20 120.0 . .
C22 N21 Ru1 129.5(4) . .
C20 N21 Ru1 110.2(4) . .
N21 C22 C23 120.0 . .
C22 C23 C18 120.0 . .
O25 C24 N26 128(2) . .
O25 C24 C4 111.5(19) . .
N26 C24 C4 120.2(19) . .
C24 N26 C27 124.5(12) . .
C28 C27 C32 120.0 . .
C28 C27 N26 118.8 . .
C32 C27 N26 121.2 . .
C27 C28 C29 120.0 . .
C30 C29 C28 120.0 . .
C33 C30 C31 112.8(19) . .
C33 C30 C29 126.1(19) . .
C31 C30 C29 120.0 . .
C30 C31 C32 120.0 . .
C27 C32 C31 120.0 . .
C34 C33 C30 164(4) . .
C33 C34 C35 171.8(17) . .
C36 C35 C40 120.0 . .
C36 C35 C34 117.7 . .
C40 C35 C34 122.1 . .
C37 C36 C35 120.0 . .
C36 C37 N38 120.0 . .
C39 N38 C37 120.0 . .
C39 N38 Ru2 116.7(3) . .
C37 N38 Ru2 123.0(3) . .
N38 C39 C40 120.0 . .
C39 C40 C35 120.0 . .
C42 C41 C46 120.0 . .
C42 C41 C47 111.1(15) . .
C46 C41 C47 128.6(15) . .
C42 C41 Ru1 70.8(3) . .
C46 C41 Ru1 73.5(3) . .
C47 C41 Ru1 121.7(14) . .
C41 C42 C43 120.0 . .
C41 C42 Ru1 70.6(3) . .
C43 C42 Ru1 73.6(3) . .
C44 C43 C42 120.0 . .
C44 C43 Ru1 74.0(3) . .
C42 C43 Ru1 68.4(3) . .
C45 C44 C43 120.0 . .
C45 C44 C48 116.6(10) . .
C43 C44 C48 123.4(10) . .
C45 C44 Ru1 71.7(3) . .
C43 C44 Ru1 69.2(3) . .
C48 C44 Ru1 131.3(11) . .
C44 C45 C46 120.0 . .
C44 C45 Ru1 71.9(3) . .
C46 C45 Ru1 69.0(3) . .
C45 C46 C41 120.0 . .
C45 C46 Ru1 74.1(3) . .
C41 C46 Ru1 68.5(3) . .
C44 C48 C49 112.5(19) . .
C44 C48 C50 117.7(17) . .
C49 C48 C50 114(2) . .
C52 C51 C56 120.0 . .
C52 C51 C57 130.8(19) . .
C56 C51 C57 109.1(19) . .
C52 C51 Ru2 70.0(4) . .
C56 C51 Ru2 72.8(4) . .
C57 C51 Ru2 126.4(19) . .
C53 C52 C51 120.0 . .
C53 C52 Ru2 72.2(4) . .
C51 C52 Ru2 71.0(4) . .
C52 C53 C54 120.0 . .
C52 C53 Ru2 69.1(4) . .
C54 C53 Ru2 73.1(4) . .
C55 C54 C53 120.0 . .
C55 C54 C58 124.3(11) . .
C53 C54 C58 115.7(11) . .
C55 C54 Ru2 71.8(4) . .
C53 C54 Ru2 69.1(4) . .
C58 C54 Ru2 131.7(14) . .
C56 C55 C54 120.0 . .
C56 C55 Ru2 69.8(4) . .
C54 C55 Ru2 70.9(4) . .
C55 C56 C51 120.0 . .
C55 C56 Ru2 72.7(4) . .
C51 C56 Ru2 68.8(4) . .
C54 C58 C59 112(2) . .
C54 C58 C60 113.9(16) . .
C59 C58 C60 106(2) . .
O67 C61 C62 114.5(10) . .
O67 C61 C66 125.4(10) . .
C62 C61 C66 120.0 . .
O68 C62 C63 122.4(11) . .
O68 C62 C61 117.6(11) . .
C63 C62 C61 120.0 . .
C62 C63 C64 120.0 . .
O69 C64 C65 117.5(11) . .
O69 C64 C63 122.5(11) . .
C65 C64 C63 120.0 . .
O70 C65 C66 113.9(11) . .
O70 C65 C64 126.1(11) . .
C66 C65 C64 120.0 . .
C65 C66 C61 120.0 . .
C61 O67 Ru1 114.0(11) . .
C62 O68 Ru1 112.4(13) . .
C64 O69 Ru2 110.9(13) . 3_666
C65 O70 Ru2 105.2(13) . 3_666
O2T S1T O1T 110.9(18) . .
O2T S1T O3T 116.5(17) . .
O1T S1T O3T 114.5(15) . .
O2T S1T C1T 114(2) . .
O1T S1T C1T 96.7(18) . .
O3T S1T C1T 102.5(18) . .
F3T C1T F2T 98(3) . .
F3T C1T F1T 103(3) . .
F2T C1T F1T 90(3) . .
F3T C1T S1T 133(4) . .
F2T C1T S1T 107(3) . .
F1T C1T S1T 115(3) . .
O5T S2T O4T 109.0(16) . .
O5T S2T O6T 114.6(17) . .
O4T S2T O6T 117.4(16) . .
O5T S2T C2T 122(2) . .
O4T S2T C2T 91.5(19) . .
O6T S2T C2T 101(2) . .
F6T C2T F5T 101(3) . .
F6T C2T F4T 103(3) . .
F5T C2T F4T 91(3) . .
F6T C2T S2T 129(4) . .
F5T C2T S2T 109(3) . .
F4T C2T S2T 116(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O67 1.92(2) .
Ru1 N21 2.019(14) .
Ru1 O68 2.06(2) .
Ru1 C41 2.098(10) .
Ru1 C42 2.101(10) .
Ru1 C46 2.162(9) .
Ru1 C43 2.167(10) .
Ru1 C45 2.226(10) .
Ru1 C44 2.229(10) .
Ru2 N38 2.019(12) .
Ru2 C52 2.078(14) .
Ru2 O69 2.08(2) 3_666
Ru2 C51 2.090(13) .
Ru2 C53 2.117(13) .
Ru2 C56 2.141(13) .
Ru2 O70 2.150(19) 3_666
Ru2 C54 2.168(13) .
Ru2 C55 2.180(14) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 C7 1.457(18) .
C2 C3 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C4 C24 1.406(18) .
C5 C6 1.3900 .
C7 O8 1.252(18) .
C7 N9 1.353(16) .
N9 C10 1.4366 .
C10 C11 1.3900 .
C10 C15 1.3900 .
C11 C12 1.3900 .
C12 C13 1.3900 .
C13 C14 1.3900 .
C13 C16 1.45(3) .
C14 C15 1.3900 .
C16 C17 1.17(3) .
C17 C18 1.4321 .
C18 C19 1.3900 .
C18 C23 1.3900 .
C19 C20 1.3900 .
C20 N21 1.3900 .
N21 C22 1.3900 .
C22 C23 1.3900 .
C24 O25 1.266(18) .
C24 N26 1.382(18) .
N26 C27 1.4224 .
C27 C28 1.3900 .
C27 C32 1.3900 .
C28 C29 1.3900 .
C29 C30 1.3900 .
C30 C33 1.30(3) .
C30 C31 1.3900 .
C31 C32 1.3900 .
C33 C34 1.15(3) .
C34 C35 1.4967 .
C35 C36 1.3900 .
C35 C40 1.3900 .
C36 C37 1.3900 .
C37 N38 1.3900 .
N38 C39 1.3900 .
C39 C40 1.3900 .
C41 C42 1.3900 .
C41 C46 1.3900 .
C41 C47 1.511(18) .
C42 C43 1.3900 .
C43 C44 1.3900 .
C44 C45 1.3900 .
C44 C48 1.500(17) .
C45 C46 1.3900 .
C48 C49 1.536(19) .
C48 C50 1.538(18) .
C51 C52 1.3900 .
C51 C56 1.3900 .
C51 C57 1.531(19) .
C52 C53 1.3900 .
C53 C54 1.3900 .
C54 C55 1.3900 .
C54 C58 1.513(18) .
C55 C56 1.3900 .
C58 C59 1.529(19) .
C58 C60 1.536(10) .
C61 O67 1.38(3) .
C61 C62 1.3900 .
C61 C66 1.3900 .
C62 O68 1.25(2) .
C62 C63 1.3900 .
C63 C64 1.3900 .
C64 O69 1.27(2) .
C64 C65 1.3900 .
C65 O70 1.25(2) .
C65 C66 1.3900 .
O69 Ru2 2.08(2) 3_666
O70 Ru2 2.150(19) 3_666
S1T O2T 1.42(2) .
S1T O1T 1.43(2) .
S1T O3T 1.460(19) .
S1T C1T 1.60(4) .
C1T F3T 1.23(3) .
C1T F2T 1.43(4) .
C1T F1T 1.48(4) .
S2T O5T 1.43(2) .
S2T O4T 1.44(2) .
S2T O6T 1.45(2) .
S2T C2T 1.60(4) .
C2T F6T 1.25(3) .
C2T F5T 1.43(4) .
C2T F4T 1.48(4) .
