#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:35:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178817 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/71/4107196.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_4107196
loop_
_publ_author_name
'Vaishali Vajpayee'
'Young Ho Song'
'Timothy R. Cook'
'Hyunuk Kim'
'Youngil Lee'
'Peter J. Stang'
'Ki-Whan Chi'
_publ_section_title
;
 A Unique Non-catenane Interlocked Self-Assembled Supramolecular
 Architecture and Its Photophysical Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19646
_journal_page_last               19649
_journal_paper_doi               10.1021/ja208495u
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C216 H176 F24 N8 O40 Ru8 S8'
_chemical_formula_weight         5044.69
_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                97.01(3)
_cell_angle_beta                 101.86(3)
_cell_angle_gamma                92.81(3)
_cell_formula_units_Z            2
_cell_length_a                   21.535(4)
_cell_length_b                   22.948(5)
_cell_length_c                   25.314(5)
_cell_measurement_reflns_used    32690
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      1.23
_cell_volume                     12116(5)
_computing_cell_refinement       'DENZO (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 0.627
_diffrn_measured_fraction_theta_max 0.627
_diffrn_measurement_device_type  'ADSC Quantum 210'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         synchrotron-PAL
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90000
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32690
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_T_max  0.7163
_exptl_absorpt_correction_T_min  0.6805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             5088
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2737
_refine_ls_number_reflns         17229
_refine_ls_number_restraints     2920
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0939
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2812
_refine_ls_wR_factor_ref         0.3001
_reflns_number_gt                11333
_reflns_number_total             17229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja208495u_si_002.cif
_cod_data_source_block           p-1
_cod_original_cell_volume        12116(4)
_cod_database_code               4107196
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
Ru1A Ru 0.36781(7) 0.22843(7) 0.03488(7) 0.1399(6) Uani 1 1 d .
Ru2A Ru 0.20399(9) 0.24647(8) 0.30095(7) 0.1470(7) Uani 1 1 d .
O1A O 0.2446(6) 0.1847(6) 0.2649(6) 0.148(4) Uani 1 1 d .
O2A O 0.1770(5) 0.2724(5) 0.2257(6) 0.139(4) Uani 1 1 d .
O3A O 0.3644(6) 0.1774(5) 0.0911(5) 0.151(5) Uani 1 1 d .
O4A O 0.2911(6) 0.2642(5) 0.0542(5) 0.140(4) Uani 1 1 d .
N1A N 0.3000(6) 0.1643(7) -0.0148(6) 0.118(4) Uani 1 1 d .
N2A N -0.1243(8) -0.1847(7) -0.2741(6) 0.131(5) Uani 1 1 d .
C1A C 0.3479(13) 0.0449(12) 0.2299(11) 0.211(7) Uani 1 1 d DU
H1AA H 0.3502 0.0127 0.2504 0.254 Uiso 1 1 calc R
C2A C 0.3797(14) 0.0424(12) 0.1880(11) 0.215(7) Uani 1 1 d DU
H2AB H 0.4084 0.0130 0.1831 0.257 Uiso 1 1 calc R
C3A C 0.3127(12) 0.0904(11) 0.2447(10) 0.191(6) Uani 1 1 d U
H3A H 0.2948 0.0932 0.2762 0.229 Uiso 1 1 calc R
C4A C 0.3680(12) 0.0846(10) 0.1532(10) 0.192(6) Uani 1 1 d U
H4AA H 0.3853 0.0810 0.1214 0.230 Uiso 1 1 calc R
C5A C 0.3063(11) 0.1334(10) 0.2069(10) 0.159(5) Uani 1 1 d U
C6A C 0.3320(11) 0.1322(10) 0.1626(10) 0.162(5) Uani 1 1 d U
C7A C 0.2642(9) 0.1813(9) 0.2209(9) 0.137(4) Uani 1 1 d U
C8A C 0.3252(10) 0.1802(9) 0.1295(9) 0.140(4) Uani 1 1 d U
C9A C 0.2469(8) 0.2217(8) 0.1786(7) 0.129(4) Uani 1 1 d DU
C10A C 0.2786(8) 0.2170(8) 0.1324(7) 0.128(4) Uani 1 1 d DU
C11A C 0.2045(10) 0.2590(9) 0.1828(8) 0.136(4) Uani 1 1 d U
C12A C 0.2629(10) 0.2578(9) 0.0923(9) 0.138(4) Uani 1 1 d U
C13A C 0.1796(11) 0.2918(10) 0.1386(9) 0.167(5) Uani 1 1 d U
C14A C 0.2065(10) 0.2917(10) 0.0937(9) 0.160(5) Uani 1 1 d U
C15A C 0.1248(11) 0.3295(12) 0.1412(10) 0.201(6) Uani 1 1 d U
H15A H 0.1036 0.3315 0.1707 0.241 Uiso 1 1 calc R
C16A C 0.1835(12) 0.3220(11) 0.0515(9) 0.192(6) Uani 1 1 d U
H16A H 0.2024 0.3189 0.0206 0.230 Uiso 1 1 calc R
C17A C 0.1068(13) 0.3618(13) 0.0969(11) 0.221(7) Uani 1 1 d U
H17A H 0.0742 0.3882 0.0974 0.265 Uiso 1 1 calc R
C18A C 0.1363(13) 0.3550(13) 0.0528(11) 0.214(7) Uani 1 1 d U
H18A H 0.1215 0.3753 0.0226 0.257 Uiso 1 1 calc R
C19A C 0.2820(14) 0.1779(11) 0.3962(10) 0.231(9) Uani 1 1 d U
H19A H 0.3069 0.1846 0.4337 0.347 Uiso 1 1 calc R
H19B H 0.3093 0.1635 0.3716 0.347 Uiso 1 1 calc R
H19C H 0.2465 0.1485 0.3934 0.347 Uiso 1 1 calc R
C20A C 0.2560(17) 0.2359(14) 0.3802(11) 0.203(6) Uani 1 1 d U
C21A C 0.2900(13) 0.2752(12) 0.3589(9) 0.191(6) Uani 1 1 d U
H21A H 0.3299 0.2611 0.3489 0.229 Uiso 1 1 calc R
C22A C 0.1976(15) 0.2446(13) 0.3876(10) 0.199(6) Uani 1 1 d U
H22A H 0.1700 0.2151 0.4000 0.239 Uiso 1 1 calc R
C23A C 0.2689(13) 0.3236(10) 0.3378(10) 0.179(6) Uani 1 1 d U
H23A H 0.2939 0.3428 0.3146 0.215 Uiso 1 1 calc R
C24A C 0.1749(14) 0.2963(12) 0.3641(9) 0.197(6) Uani 1 1 d DU
H24A H 0.1276 0.2976 0.3580 0.236 Uiso 1 1 calc R
C25A C 0.2047(14) 0.3390(12) 0.3368(10) 0.186(6) Uani 1 1 d DU
C26A C 0.1882(12) 0.3918(12) 0.3127(12) 0.209(7) Uani 1 1 d DU
H26A H 0.2066 0.3979 0.2804 0.251 Uiso 1 1 calc R
C27A C 0.2073(15) 0.4461(12) 0.3657(12) 0.251(12) Uani 1 1 d U
H27A H 0.2537 0.4521 0.3775 0.377 Uiso 1 1 calc R
H27B H 0.1892 0.4352 0.3959 0.377 Uiso 1 1 calc R
H27C H 0.1902 0.4826 0.3546 0.377 Uiso 1 1 calc R
C28A C 0.1144(13) 0.3865(15) 0.3023(14) 0.273(12) Uani 1 1 d DU
H28A H 0.0973 0.3582 0.2696 0.409 Uiso 1 1 calc R
H28B H 0.0983 0.4250 0.2969 0.409 Uiso 1 1 calc R
H28C H 0.1010 0.3728 0.3337 0.409 Uiso 1 1 calc R
C29A C 0.4986(11) 0.1591(10) 0.0614(10) 0.218(10) Uani 1 1 d DU
H29A H 0.5428 0.1606 0.0570 0.326 Uiso 1 1 calc R
H29B H 0.4763 0.1218 0.0424 0.326 Uiso 1 1 calc R
H29C H 0.4979 0.1620 0.1002 0.326 Uiso 1 1 calc R
C30A C 0.4652(11) 0.2111(11) 0.0371(11) 0.181(6) Uani 1 1 d DU
C31A C 0.4373(10) 0.2089(12) -0.0137(10) 0.171(6) Uani 1 1 d U
H31A H 0.4316 0.1695 -0.0366 0.206 Uiso 1 1 calc R
C32A C 0.4603(9) 0.2679(11) 0.0738(10) 0.167(6) Uani 1 1 d U
H32A H 0.4742 0.2688 0.1141 0.201 Uiso 1 1 calc R
C33A C 0.4026(10) 0.2537(11) -0.0355(9) 0.164(5) Uani 1 1 d U
H33A H 0.3743 0.2450 -0.0726 0.197 Uiso 1 1 calc R
C34A C 0.4278(8) 0.3142(10) 0.0544(8) 0.157(5) Uani 1 1 d U
H34A H 0.4175 0.3469 0.0804 0.189 Uiso 1 1 calc R
C35A C 0.3935(9) 0.3041(11) -0.0003(9) 0.156(5) Uani 1 1 d U
C36A C 0.3562(10) 0.3471(10) -0.0255(9) 0.161(5) Uani 1 1 d U
H36A H 0.3195 0.3259 -0.0531 0.193 Uiso 1 1 calc R
C37A C 0.3885(12) 0.3919(12) -0.0528(9) 0.213(9) Uani 1 1 d U
H37A H 0.4071 0.3713 -0.0813 0.320 Uiso 1 1 calc R
H37B H 0.4221 0.4156 -0.0256 0.320 Uiso 1 1 calc R
H37C H 0.3570 0.4176 -0.0690 0.320 Uiso 1 1 calc R
C38A C 0.3279(10) 0.3943(9) 0.0163(9) 0.174(7) Uani 1 1 d U
H38A H 0.3044 0.3728 0.0380 0.261 Uiso 1 1 calc R
H38B H 0.2994 0.4191 -0.0048 0.261 Uiso 1 1 calc R
H38C H 0.3633 0.4192 0.0405 0.261 Uiso 1 1 calc R
C39A C 0.3015(9) 0.1074(8) -0.0114(7) 0.126(5) Uani 1 1 d U
H39A H 0.3361 0.0950 0.0135 0.151 Uiso 1 1 calc R
C40A C 0.2543(9) 0.1825(8) -0.0475(7) 0.129(5) Uani 1 1 d U
H40A H 0.2537 0.2236 -0.0497 0.155 Uiso 1 1 calc R
C41A C 0.2564(8) 0.0650(8) -0.0415(7) 0.129(5) Uani 1 1 d U
H41A H 0.2590 0.0246 -0.0371 0.155 Uiso 1 1 calc R
C42A C 0.2051(8) 0.1446(7) -0.0803(7) 0.126(4) Uani 1 1 d U
H42A H 0.1709 0.1597 -0.1033 0.151 Uiso 1 1 calc R
C43A C 0.2069(8) 0.0835(8) -0.0787(7) 0.126(4) Uani 1 1 d U
C44A C 0.1558(9) 0.0432(8) -0.1110(8) 0.130(5) Uani 1 1 d U
C45A C 0.1143(9) 0.0107(8) -0.1388(8) 0.130(5) Uani 1 1 d U
C46A C 0.0671(9) -0.0288(8) -0.1690(8) 0.127(5) Uani 1 1 d U
C47A C 0.0259(9) -0.0604(8) -0.1974(8) 0.130(5) Uani 1 1 d U
C48A C -0.0286(10) -0.1013(8) -0.2265(8) 0.140(5) Uani 1 1 d U
C49A C -0.0827(10) -0.0841(9) -0.2543(8) 0.156(6) Uani 1 1 d U
H49A H -0.0887 -0.0437 -0.2563 0.188 Uiso 1 1 calc R
C50A C -0.0200(10) -0.1627(8) -0.2259(8) 0.146(5) Uani 1 1 d U
H50A H 0.0195 -0.1758 -0.2089 0.175 Uiso 1 1 calc R
C51A C -0.1315(10) -0.1292(10) -0.2810(9) 0.156(6) Uani 1 1 d U
H51A H -0.1691 -0.1190 -0.3038 0.188 Uiso 1 1 calc R
C52A C -0.0694(10) -0.2012(9) -0.2500(8) 0.136(6) Uani 1 1 d U
H52A H -0.0644 -0.2421 -0.2497 0.164 Uiso 1 1 calc R
Ru1B Ru -0.61496(6) 0.13835(6) -0.41365(6) 0.1132(5) Uani 1 1 d U
Ru2B Ru -0.36898(7) 0.37489(7) -0.17087(7) 0.1385(6) Uani 1 1 d U
O1B O -0.6230(5) 0.2068(4) -0.3555(4) 0.107(2) Uani 1 1 d U
O2B O -0.5201(5) 0.1597(4) -0.3908(4) 0.113(3) Uani 1 1 d U
O3B O -0.4638(5) 0.3530(5) -0.1947(4) 0.123(3) Uani 1 1 d U
O4B O -0.3599(5) 0.3110(5) -0.2309(5) 0.129(3) Uani 1 1 d U
N1B N -0.6126(6) 0.2054(5) -0.4605(5) 0.103(2) Uani 1 1 d U
N2B N -0.6174(7) 0.5769(6) -0.7694(7) 0.129(4) Uani 1 1 d U
C1B C -0.6966(8) 0.3094(6) -0.2450(7) 0.109(4) Uani 1 1 d U
H1BA H -0.7410 0.3094 -0.2464 0.131 Uiso 1 1 calc R
C2B C -0.6543(8) 0.3459(7) -0.2038(7) 0.113(4) Uani 1 1 d U
H2BB H -0.6705 0.3705 -0.1776 0.136 Uiso 1 1 calc R
C3B C -0.6747(7) 0.2731(6) -0.2839(6) 0.106(4) Uani 1 1 d U
H3BA H -0.7035 0.2483 -0.3121 0.128 Uiso 1 1 calc R
C4B C -0.5899(8) 0.3471(7) -0.2002(7) 0.111(4) Uani 1 1 d U
H4BA H -0.5621 0.3720 -0.1714 0.134 Uiso 1 1 calc R
C5B C -0.6053(7) 0.2738(6) -0.2805(6) 0.102(3) Uani 1 1 d U
C6B C -0.5653(8) 0.3129(7) -0.2376(6) 0.106(3) Uani 1 1 d U
C7B C -0.5802(8) 0.2368(7) -0.3193(7) 0.106(3) Uani 1 1 d U
C8B C -0.4948(8) 0.3140(7) -0.2343(7) 0.113(4) Uani 1 1 d U
C9B C -0.5141(7) 0.2375(6) -0.3160(6) 0.102(3) Uani 1 1 d U
C10B C -0.4705(7) 0.2779(6) -0.2718(6) 0.105(3) Uani 1 1 d U
C11B C -0.4869(8) 0.1978(7) -0.3553(7) 0.107(3) Uani 1 1 d U
C12B C -0.4040(8) 0.2777(7) -0.2677(7) 0.114(3) Uani 1 1 d U
C13B C -0.4211(8) 0.2014(7) -0.3495(7) 0.112(3) Uani 1 1 d U
C14B C -0.3776(8) 0.2400(7) -0.3067(7) 0.116(4) Uani 1 1 d U
C15B C -0.3935(8) 0.1670(7) -0.3870(7) 0.116(4) Uani 1 1 d U
H15B H -0.4207 0.1423 -0.4164 0.140 Uiso 1 1 calc R
C16B C -0.3100(8) 0.2422(7) -0.3038(7) 0.123(4) Uani 1 1 d U
H16B H -0.2823 0.2683 -0.2759 0.147 Uiso 1 1 calc R
C17B C -0.3256(8) 0.1676(7) -0.3827(7) 0.126(4) Uani 1 1 d U
H17B H -0.3080 0.1421 -0.4073 0.151 Uiso 1 1 calc R
C18B C -0.2857(9) 0.2077(7) -0.3403(7) 0.127(4) Uani 1 1 d U
H18B H -0.2410 0.2100 -0.3377 0.152 Uiso 1 1 calc R
C19B C -0.7119(11) 0.1059(9) -0.3357(9) 0.174(7) Uani 1 1 d U
H19D H -0.7383 0.0736 -0.3276 0.261 Uiso 1 1 calc R
H19E H -0.7380 0.1388 -0.3440 0.261 Uiso 1 1 calc R
H19F H -0.6774 0.1191 -0.3040 0.261 Uiso 1 1 calc R
C20B C -0.6852(10) 0.0858(8) -0.3820(9) 0.136(3) Uani 1 1 d U
C21B C -0.6271(10) 0.0615(7) -0.3752(8) 0.139(3) Uani 1 1 d U
H21B H -0.6021 0.0604 -0.3375 0.167 Uiso 1 1 calc R
C22B C -0.7125(8) 0.0989(7) -0.4368(8) 0.126(3) Uani 1 1 d U
H22B H -0.7486 0.1250 -0.4421 0.152 Uiso 1 1 calc R
C23B C -0.5980(10) 0.0466(7) -0.4196(9) 0.139(3) Uani 1 1 d U
H23B H -0.5527 0.0366 -0.4109 0.167 Uiso 1 1 calc R
C24B C -0.6805(8) 0.0840(7) -0.4804(8) 0.127(3) Uani 1 1 d U
H24B H -0.6947 0.0995 -0.5158 0.152 Uiso 1 1 calc R
C25B C -0.6216(9) 0.0551(7) -0.4701(9) 0.134(3) Uani 1 1 d U
C26B C -0.5881(11) 0.0383(8) -0.5172(9) 0.164(5) Uani 1 1 d U
H26B H -0.5414 0.0489 -0.5044 0.196 Uiso 1 1 calc R
C27B C -0.6002(13) -0.0314(8) -0.5311(10) 0.217(9) Uani 1 1 d U
H27D H -0.5824 -0.0496 -0.4988 0.325 Uiso 1 1 calc R
H27E H -0.5795 -0.0452 -0.5609 0.325 Uiso 1 1 calc R
H27F H -0.6460 -0.0422 -0.5422 0.325 Uiso 1 1 calc R
C28B C -0.6137(12) 0.0705(10) -0.5667(9) 0.194(8) Uani 1 1 d U
H28D H -0.6052 0.1131 -0.5561 0.291 Uiso 1 1 calc R
H28E H -0.6596 0.0609 -0.5791 0.291 Uiso 1 1 calc R
H28F H -0.5923 0.0579 -0.5964 0.291 Uiso 1 1 calc R
C29B C -0.2512(15) 0.4774(14) -0.1471(12) 0.293(11) Uani 1 1 d DU
H29D H -0.2146 0.4942 -0.1186 0.439 Uiso 1 1 calc R
H29E H -0.2811 0.5077 -0.1547 0.439 Uiso 1 1 calc R
H29F H -0.2367 0.4633 -0.1803 0.439 Uiso 1 1 calc R
C30B C -0.2852(13) 0.4248(13) -0.1275(10) 0.208(5) Uani 1 1 d DU
C31B C -0.3369(14) 0.4509(13) -0.1090(10) 0.205(5) Uani 1 1 d U
H31B H -0.3476 0.4910 -0.1180 0.247 Uiso 1 1 calc R
C32B C -0.2786(12) 0.3611(14) -0.1230(10) 0.203(5) Uani 1 1 d U
H32B H -0.2466 0.3387 -0.1389 0.244 Uiso 1 1 calc R
C33B C -0.3779(14) 0.4186(12) -0.0937(9) 0.203(5) Uani 1 1 d DU
H33B H -0.4193 0.4338 -0.0884 0.244 Uiso 1 1 calc R
C34B C -0.3195(13) 0.3356(15) -0.1001(10) 0.210(5) Uani 1 1 d DU
H34B H -0.3217 0.2916 -0.1038 0.252 Uiso 1 1 calc R
C35B C -0.3657(15) 0.3592(15) -0.0889(10) 0.209(4) Uani 1 1 d U
C36B C -0.4164(16) 0.3289(16) -0.0631(10) 0.271(7) Uani 1 1 d DU
H36B H -0.4479 0.3578 -0.0558 0.325 Uiso 1 1 calc R
C37B C -0.4537(16) 0.2680(14) -0.0926(13) 0.266(8) Uani 1 1 d U
H37D H -0.4870 0.2754 -0.1233 0.399 Uiso 1 1 calc R
H37E H -0.4732 0.2492 -0.0667 0.399 Uiso 1 1 calc R
H37F H -0.4239 0.2420 -0.1061 0.399 Uiso 1 1 calc R
C38B C -0.3717(14) 0.3187(14) -0.0060(11) 0.254(6) Uani 1 1 d DU
H38D H -0.3966 0.2967 0.0143 0.381 Uiso 1 1 calc R
H38E H -0.3555 0.3569 0.0153 0.381 Uiso 1 1 calc R
H38F H -0.3360 0.2964 -0.0131 0.381 Uiso 1 1 calc R
C39B C -0.5640(8) 0.2127(7) -0.4871(7) 0.115(4) Uani 1 1 d U
H39B H -0.5328 0.1847 -0.4855 0.138 Uiso 1 1 calc R
C40B C -0.6564(8) 0.2438(7) -0.4651(6) 0.111(4) Uani 1 1 d U
H40B H -0.6916 0.2381 -0.4485 0.133 Uiso 1 1 calc R
C41B C -0.5583(8) 0.2606(7) -0.5173(7) 0.117(4) Uani 1 1 d U
H41B H -0.5246 0.2647 -0.5360 0.140 Uiso 1 1 calc R
C42B C -0.6538(8) 0.2922(7) -0.4927(7) 0.115(4) Uani 1 1 d U
H42B H -0.6862 0.3190 -0.4941 0.138 Uiso 1 1 calc R
C43B C -0.6049(9) 0.3013(8) -0.5179(8) 0.122(4) Uani 1 1 d U
C44B C -0.5987(10) 0.3495(9) -0.5493(9) 0.142(5) Uani 1 1 d U
C45B C -0.5974(10) 0.3872(11) -0.5759(10) 0.157(6) Uani 1 1 d U
C46B C -0.5989(11) 0.4316(10) -0.6111(11) 0.158(6) Uani 1 1 d U
C47B C -0.5977(10) 0.4621(10) -0.6439(10) 0.151(5) Uani 1 1 d U
C48B C -0.6001(10) 0.5027(9) -0.6835(9) 0.143(4) Uani 1 1 d U
C49B C -0.5589(10) 0.5029(8) -0.7179(8) 0.141(5) Uani 1 1 d U
H49C H -0.5245 0.4783 -0.7147 0.169 Uiso 1 1 calc R
C50B C -0.6542(10) 0.5390(8) -0.6940(9) 0.147(5) Uani 1 1 d U
H50B H -0.6875 0.5382 -0.6745 0.176 Uiso 1 1 calc R
C51B C -0.5692(9) 0.5416(7) -0.7594(8) 0.127(4) Uani 1 1 d U
H51B H -0.5389 0.5423 -0.7818 0.153 Uiso 1 1 calc R
C52B C -0.6534(9) 0.5736(8) -0.7333(9) 0.133(4) Uani 1 1 d U
H52B H -0.6850 0.6012 -0.7353 0.160 Uiso 1 1 calc R
Ru1C Ru -0.19301(6) 0.26107(5) 0.49104(5) 0.1026(5) Uani 1 1 d U
Ru2C Ru -0.18641(6) 0.51519(5) 0.28780(5) 0.1005(5) Uani 1 1 d U
O1C O -0.2520(4) 0.2781(4) 0.4213(4) 0.101(2) Uani 1 1 d U
O2C O -0.1731(4) 0.3508(4) 0.5056(4) 0.104(2) Uani 1 1 d U
O3C O -0.2434(4) 0.4403(4) 0.2867(4) 0.101(2) Uani 1 1 d U
O4C O -0.1585(4) 0.5134(4) 0.3694(4) 0.102(2) Uani 1 1 d U
N1C N -0.2651(5) 0.5529(5) 0.3080(5) 0.096(2) Uani 1 1 d U
N2C N -0.7281(6) 0.7184(5) 0.4749(5) 0.099(3) Uani 1 1 d U
C1C C -0.4013(8) 0.2823(7) 0.2914(8) 0.128(5) Uani 1 1 d U
H1CA H -0.4369 0.2542 0.2850 0.154 Uiso 1 1 calc R
C2C C -0.3985(8) 0.3218(7) 0.2561(7) 0.128(5) Uani 1 1 d U
H2CB H -0.4321 0.3215 0.2251 0.153 Uiso 1 1 calc R
C3C C -0.3542(7) 0.2824(6) 0.3356(7) 0.109(4) Uani 1 1 d U
H3CA H -0.3565 0.2535 0.3591 0.131 Uiso 1 1 calc R
C4C C -0.3455(7) 0.3631(7) 0.2655(7) 0.118(4) Uani 1 1 d U
H4CA H -0.3413 0.3896 0.2402 0.142 Uiso 1 1 calc R
C5C C -0.3025(7) 0.3234(6) 0.3476(6) 0.099(3) Uani 1 1 d U
C6C C -0.2996(7) 0.3640(6) 0.3132(6) 0.100(3) Uani 1 1 d U
C7C C -0.2526(7) 0.3234(6) 0.3986(6) 0.098(3) Uani 1 1 d U
C8C C -0.2475(7) 0.4121(6) 0.3258(7) 0.096(3) Uani 1 1 d U
C9C C -0.2115(7) 0.3766(6) 0.4168(6) 0.096(3) Uani 1 1 d U
C10C C -0.2088(6) 0.4213(6) 0.3802(6) 0.092(3) Uani 1 1 d U
C11C C -0.1770(7) 0.3879(6) 0.4701(7) 0.099(3) Uani 1 1 d U
C12C C -0.1681(6) 0.4728(6) 0.3975(6) 0.091(3) Uani 1 1 d U
C13C C -0.1381(7) 0.4416(6) 0.4902(6) 0.101(3) Uani 1 1 d U
C14C C -0.1324(7) 0.4834(6) 0.4549(6) 0.101(3) Uani 1 1 d U
C15C C -0.1052(7) 0.4555(7) 0.5458(7) 0.111(4) Uani 1 1 d U
H15C H -0.1080 0.4286 0.5710 0.133 Uiso 1 1 calc R
C16C C -0.0971(7) 0.5368(7) 0.4743(7) 0.115(4) Uani 1 1 d U
H16C H -0.0953 0.5661 0.4511 0.138 Uiso 1 1 calc R
C17C C -0.0704(8) 0.5069(7) 0.5618(7) 0.120(4) Uani 1 1 d U
H17C H -0.0487 0.5157 0.5988 0.144 Uiso 1 1 calc R
C18C C -0.0648(8) 0.5466(7) 0.5280(7) 0.125(5) Uani 1 1 d U
H18C H -0.0382 0.5818 0.5412 0.150 Uiso 1 1 calc R
C19C C -0.0535(7) 0.3026(7) 0.5694(8) 0.137(5) Uani 1 1 d U
H19G H -0.0141 0.2866 0.5865 0.205 Uiso 1 1 calc R
H19H H -0.0732 0.3222 0.5976 0.205 Uiso 1 1 calc R
H19I H -0.0437 0.3311 0.5458 0.205 Uiso 1 1 calc R
C20C C -0.0983(8) 0.2537(7) 0.5360(8) 0.120(3) Uani 1 1 d U
C21C C -0.0990(7) 0.2397(7) 0.4785(8) 0.121(3) Uani 1 1 d U
H21C H -0.0747 0.2666 0.4605 0.145 Uiso 1 1 calc R
C22C C -0.1394(7) 0.2235(7) 0.5595(8) 0.116(3) Uani 1 1 d U
H22C H -0.1438 0.2382 0.5973 0.139 Uiso 1 1 calc R
C23C C -0.1456(7) 0.1975(6) 0.4461(8) 0.117(3) Uani 1 1 d U
H23C H -0.1533 0.1959 0.4056 0.141 Uiso 1 1 calc R
C24C C -0.1850(8) 0.1791(7) 0.5265(8) 0.117(3) Uani 1 1 d U
H24C H -0.2210 0.1647 0.5421 0.140 Uiso 1 1 calc R
C25C C -0.1888(7) 0.1638(7) 0.4686(8) 0.114(3) Uani 1 1 d U
C26C C -0.2399(8) 0.1185(7) 0.4330(8) 0.136(4) Uani 1 1 d U
H26C H -0.2609 0.1372 0.4010 0.164 Uiso 1 1 calc R
C27C C -0.2918(9) 0.0960(8) 0.4593(10) 0.180(8) Uani 1 1 d U
H27G H -0.3219 0.0682 0.4325 0.270 Uiso 1 1 calc R
H27H H -0.3143 0.1291 0.4723 0.270 Uiso 1 1 calc R
H27I H -0.2729 0.0760 0.4902 0.270 Uiso 1 1 calc R
C28C C -0.2057(10) 0.0659(8) 0.4114(10) 0.186(8) Uani 1 1 d U
H28G H -0.2372 0.0369 0.3873 0.279 Uiso 1 1 calc R
H28H H -0.1831 0.0477 0.4421 0.279 Uiso 1 1 calc R
H28I H -0.1752 0.0799 0.3909 0.279 Uiso 1 1 calc R
C29C C -0.0501(7) 0.5927(8) 0.3409(7) 0.137(5) Uani 1 1 d U
H29G H -0.0132 0.6114 0.3306 0.205 Uiso 1 1 calc R
H29H H -0.0359 0.5635 0.3650 0.205 Uiso 1 1 calc R
H29I H -0.0715 0.6228 0.3599 0.205 Uiso 1 1 calc R
C30C C -0.0950(8) 0.5634(7) 0.2912(7) 0.118(3) Uani 1 1 d U
C31C C -0.1440(7) 0.5943(7) 0.2655(7) 0.111(3) Uani 1 1 d U
H31C H -0.1520 0.6342 0.2824 0.134 Uiso 1 1 calc R
C32C C -0.0915(8) 0.5032(7) 0.2698(8) 0.127(3) Uani 1 1 d U
H32C H -0.0622 0.4784 0.2918 0.152 Uiso 1 1 calc R
C33C C -0.1883(8) 0.5641(7) 0.2195(6) 0.112(3) Uani 1 1 d U
H33C H -0.2282 0.5841 0.2085 0.135 Uiso 1 1 calc R
C34C C -0.1407(8) 0.4745(8) 0.2242(7) 0.125(3) Uani 1 1 d U
H34C H -0.1440 0.4306 0.2151 0.150 Uiso 1 1 calc R
C35C C -0.1914(8) 0.5078(7) 0.1987(7) 0.118(3) Uani 1 1 d U
C36C C -0.2420(10) 0.4781(8) 0.1526(8) 0.145(5) Uani 1 1 d U
H36C H -0.2832 0.4951 0.1559 0.174 Uiso 1 1 calc R
C37C C -0.2287(12) 0.4884(10) 0.0982(8) 0.183(8) Uani 1 1 d U
H37G H -0.2641 0.4705 0.0691 0.274 Uiso 1 1 calc R
H37H H -0.1894 0.4706 0.0934 0.274 Uiso 1 1 calc R
H37I H -0.2237 0.5308 0.0967 0.274 Uiso 1 1 calc R
C38C C -0.2511(10) 0.4140(8) 0.1501(8) 0.160(7) Uani 1 1 d U
H38G H -0.2863 0.3985 0.1197 0.240 Uiso 1 1 calc R
H38H H -0.2611 0.4044 0.1843 0.240 Uiso 1 1 calc R
H38I H -0.2121 0.3962 0.1447 0.240 Uiso 1 1 calc R
C39C C -0.2617(7) 0.5936(7) 0.3521(7) 0.110(4) Uani 1 1 d U
H39C H -0.2206 0.6067 0.3733 0.132 Uiso 1 1 calc R
C40C C -0.3244(7) 0.5362(6) 0.2809(6) 0.102(4) Uani 1 1 d U
H40C H -0.3299 0.5081 0.2492 0.123 Uiso 1 1 calc R
C41C C -0.3112(7) 0.6167(7) 0.3679(7) 0.108(4) Uani 1 1 d U
H41D H -0.3043 0.6464 0.3986 0.130 Uiso 1 1 calc R
C42C C -0.3768(7) 0.5560(6) 0.2951(6) 0.099(3) Uani 1 1 d U
H42C H -0.4176 0.5412 0.2743 0.119 Uiso 1 1 calc R
C43C C -0.3716(7) 0.5987(6) 0.3411(6) 0.100(3) Uani 1 1 d U
C44C C -0.4280(8) 0.6199(6) 0.3596(7) 0.103(4) Uani 1 1 d U
C45C C -0.4728(8) 0.6357(6) 0.3758(7) 0.104(4) Uani 1 1 d U
C46C C -0.5252(8) 0.6542(6) 0.3927(6) 0.104(4) Uani 1 1 d U
C47C C -0.5715(8) 0.6701(6) 0.4087(7) 0.105(4) Uani 1 1 d U
C48C C -0.6252(7) 0.6891(7) 0.4311(7) 0.103(4) Uani 1 1 d U
C49C C -0.6187(7) 0.7293(7) 0.4747(7) 0.110(4) Uani 1 1 d U
H49D H -0.5780 0.7487 0.4908 0.133 Uiso 1 1 calc R
C50C C -0.6853(8) 0.6642(7) 0.4071(7) 0.114(4) Uani 1 1 d U
H50D H -0.6923 0.6367 0.3748 0.137 Uiso 1 1 calc R
C51C C -0.6712(7) 0.7434(6) 0.4974(7) 0.109(4) Uani 1 1 d U
H51C H -0.6655 0.7713 0.5292 0.131 Uiso 1 1 calc R
C52C C -0.7349(8) 0.6800(7) 0.4307(7) 0.110(4) Uani 1 1 d U
H52C H -0.7763 0.6624 0.4144 0.132 Uiso 1 1 calc R
Ru1D Ru -0.03903(7) -0.13522(6) 0.31283(6) 0.1168(5) Uani 1 1 d U
Ru2D Ru -0.27452(9) 0.12340(7) 0.20188(7) 0.1499(7) Uani 1 1 d U
O1D O -0.1284(5) -0.1324(4) 0.2721(4) 0.122(3) Uani 1 1 d U
O2D O -0.0340(5) -0.0461(4) 0.3208(4) 0.118(3) Uani 1 1 d U
O3D O -0.2719(6) 0.0336(5) 0.1875(5) 0.154(3) Uani 1 1 d U
O4D O -0.1935(6) 0.1209(5) 0.2562(5) 0.142(3) Uani 1 1 d U
N1D N -0.0193(7) -0.1296(6) 0.2362(6) 0.126(3) Uani 1 1 d U
N2D N -0.2196(8) 0.1263(6) 0.1499(6) 0.162(4) Uani 1 1 d DU
C1D C -0.3055(8) -0.1799(8) 0.1773(7) 0.125(4) Uani 1 1 d U
H1DA H -0.3224 -0.2198 0.1713 0.150 Uiso 1 1 calc R
C2D C -0.3408(9) -0.1370(8) 0.1542(8) 0.138(5) Uani 1 1 d U
H2DA H -0.3797 -0.1484 0.1287 0.166 Uiso 1 1 calc R
C3D C -0.2444(8) -0.1638(7) 0.2096(6) 0.113(4) Uani 1 1 d U
H3DA H -0.2187 -0.1933 0.2233 0.135 Uiso 1 1 calc R
C4D C -0.3213(8) -0.0799(8) 0.1670(7) 0.129(5) Uani 1 1 d U
H4DA H -0.3486 -0.0511 0.1539 0.155 Uiso 1 1 calc R
C5D C -0.2222(8) -0.1071(7) 0.2213(7) 0.113(4) Uani 1 1 d U
C6D C -0.2615(8) -0.0622(7) 0.1992(7) 0.117(4) Uani 1 1 d U
C7D C -0.1572(7) -0.0904(7) 0.2566(6) 0.105(3) Uani 1 1 d U
C8D C -0.2366(9) -0.0019(7) 0.2129(7) 0.127(4) Uani 1 1 d U
C9D C -0.1359(8) -0.0276(7) 0.2707(6) 0.109(4) Uani 1 1 d U
C10D C -0.1775(8) 0.0154(7) 0.2487(7) 0.118(4) Uani 1 1 d U
C11D C -0.0768(8) -0.0121(7) 0.3024(6) 0.106(3) Uani 1 1 d U
C12D C -0.1573(9) 0.0784(7) 0.2695(7) 0.125(4) Uani 1 1 d U
C13D C -0.0575(8) 0.0512(6) 0.3237(7) 0.111(4) Uani 1 1 d U
C14D C -0.0988(8) 0.0951(7) 0.3081(7) 0.116(4) Uani 1 1 d U
C15D C 0.0009(8) 0.0690(7) 0.3592(7) 0.121(4) Uani 1 1 d U
H15D H 0.0279 0.0399 0.3720 0.145 Uiso 1 1 calc R
C16D C -0.0791(9) 0.1535(7) 0.3246(7) 0.126(4) Uani 1 1 d U
H16D H -0.1059 0.1831 0.3129 0.151 Uiso 1 1 calc R
C17D C 0.0200(9) 0.1260(7) 0.3757(7) 0.125(4) Uani 1 1 d U
H17D H 0.0606 0.1373 0.3988 0.150 Uiso 1 1 calc R
C18D C -0.0210(9) 0.1686(7) 0.3580(7) 0.129(5) Uani 1 1 d U
H18D H -0.0078 0.2091 0.3696 0.155 Uiso 1 1 calc R
C19D C 0.0069(9) -0.2683(7) 0.2716(7) 0.137(5) Uani 1 1 d U
H19J H 0.0254 -0.3023 0.2871 0.206 Uiso 1 1 calc R
H19K H 0.0348 -0.2523 0.2499 0.206 Uiso 1 1 calc R
H19L H -0.0350 -0.2807 0.2483 0.206 Uiso 1 1 calc R
C20D C 0.0002(10) -0.2222(7) 0.3165(8) 0.127(3) Uani 1 1 d U
C21D C 0.0471(9) -0.1774(7) 0.3409(7) 0.126(3) Uani 1 1 d U
H21D H 0.0838 -0.1711 0.3231 0.151 Uiso 1 1 calc R
C22D C -0.0580(9) -0.2218(7) 0.3357(7) 0.124(3) Uani 1 1 d U
H22D H -0.0961 -0.2477 0.3151 0.149 Uiso 1 1 calc R
C23D C 0.0384(8) -0.1338(7) 0.3821(7) 0.123(3) Uani 1 1 d U
H23D H 0.0693 -0.0982 0.3914 0.148 Uiso 1 1 calc R
C24D C -0.0640(8) -0.1770(6) 0.3782(7) 0.119(3) Uani 1 1 d U
H24D H -0.1077 -0.1721 0.3851 0.143 Uiso 1 1 calc R
C25D C -0.0165(8) -0.1308(7) 0.4019(7) 0.117(3) Uani 1 1 d U
C26D C -0.0236(8) -0.0827(7) 0.4437(7) 0.124(4) Uani 1 1 d U
H26D H -0.0064 -0.0461 0.4322 0.148 Uiso 1 1 calc R
C27D C 0.0202(10) -0.0887(7) 0.4988(7) 0.146(6) Uani 1 1 d U
H27J H 0.0635 -0.0943 0.4936 0.219 Uiso 1 1 calc R
H27K H 0.0043 -0.1226 0.5135 0.219 Uiso 1 1 calc R
H27L H 0.0206 -0.0528 0.5244 0.219 Uiso 1 1 calc R
C28D C -0.0914(10) -0.0724(8) 0.4465(9) 0.168(7) Uani 1 1 d U
H28J H -0.1157 -0.0682 0.4101 0.251 Uiso 1 1 calc R
H28K H -0.0923 -0.0363 0.4714 0.251 Uiso 1 1 calc R
H28L H -0.1103 -0.1059 0.4599 0.251 Uiso 1 1 calc R
C29D C -0.2624(12) 0.2646(9) 0.1749(12) 0.222(8) Uani 1 1 d DU
H29J H -0.2887 0.2976 0.1681 0.333 Uiso 1 1 calc R
H29K H -0.2460 0.2515 0.1424 0.333 Uiso 1 1 calc R
H29L H -0.2267 0.2772 0.2057 0.333 Uiso 1 1 calc R
C30D C -0.3034(11) 0.2127(9) 0.1884(10) 0.184(5) Uani 1 1 d DU
C31D C -0.3030(11) 0.2014(9) 0.2420(9) 0.176(4) Uani 1 1 d DU
H31D H -0.2673 0.2241 0.2695 0.211 Uiso 1 1 calc R
C32D C -0.3442(10) 0.1691(10) 0.1528(10) 0.189(5) Uani 1 1 d DU
H32D H -0.3423 0.1669 0.1135 0.226 Uiso 1 1 calc R
C33D C -0.3314(10) 0.1549(9) 0.2625(10) 0.174(4) Uani 1 1 d DU
H33D H -0.3200 0.1486 0.3016 0.208 Uiso 1 1 calc R
C34D C -0.3679(10) 0.1186(11) 0.1685(10) 0.185(4) Uani 1 1 d DU
H34D H -0.3865 0.0849 0.1398 0.222 Uiso 1 1 calc R
C35D C -0.3693(12) 0.1140(12) 0.2222(10) 0.184(4) Uani 1 1 d DU
C36D C -0.4007(14) 0.0589(14) 0.2265(14) 0.222(7) Uani 1 1 d U
H36D H -0.3872 0.0292 0.1995 0.267 Uiso 1 1 calc R
C37D C -0.3809(16) 0.0403(14) 0.2762(13) 0.251(11) Uani 1 1 d U
H37J H -0.3343 0.0406 0.2847 0.377 Uiso 1 1 calc R
H37K H -0.3994 0.0002 0.2753 0.377 Uiso 1 1 calc R
H37L H -0.3946 0.0668 0.3043 0.377 Uiso 1 1 calc R
C38D C -0.4743(13) 0.0564(13) 0.2097(13) 0.244(10) Uani 1 1 d U
H38J H -0.4924 0.0180 0.2147 0.366 Uiso 1 1 calc R
H38K H -0.4870 0.0621 0.1713 0.366 Uiso 1 1 calc R
H38L H -0.4901 0.0875 0.2324 0.366 Uiso 1 1 calc R
C39D C -0.0479(10) -0.1639(9) 0.1899(9) 0.137(4) Uani 1 1 d U
H39D H -0.0819 -0.1903 0.1931 0.165 Uiso 1 1 calc R
C40D C 0.0285(10) -0.0935(9) 0.2302(9) 0.145(4) Uani 1 1 d U
H40D H 0.0503 -0.0676 0.2614 0.174 Uiso 1 1 calc R
C41D C -0.0365(12) -0.1663(10) 0.1433(10) 0.158(5) Uani 1 1 d U
H41E H -0.0617 -0.1904 0.1125 0.190 Uiso 1 1 calc R
C42D C 0.0485(12) -0.0906(10) 0.1827(10) 0.168(5) Uani 1 1 d U
H42D H 0.0817 -0.0636 0.1791 0.201 Uiso 1 1 calc R
C43D C 0.0151(14) -0.1314(13) 0.1406(12) 0.182(6) Uani 1 1 d U
C44D C 0.0314(15) -0.1238(14) 0.0943(13) 0.226(7) Uani 1 1 d DU
C45D C 0.0576(16) -0.1367(15) 0.0525(13) 0.237(9) Uani 1 1 d DU
C46D C -0.0753(17) 0.1362(14) -0.0055(13) 0.255(9) Uani 1 1 d DU
C47D C -0.1066(16) 0.1415(13) 0.0336(12) 0.237(7) Uani 1 1 d DU
C48D C -0.1487(11) 0.1355(11) 0.0717(8) 0.213(6) Uani 1 1 d DU
C49D C -0.1288(8) 0.1673(9) 0.1212(9) 0.200(6) Uani 1 1 d DU
H49B H -0.0910 0.1929 0.1293 0.240 Uiso 1 1 calc R
C50D C -0.2009(11) 0.0985(9) 0.0599(6) 0.200(6) Uani 1 1 d DU
H50E H -0.2134 0.0752 0.0252 0.240 Uiso 1 1 calc R
C51D C -0.1639(9) 0.1620(7) 0.1590(6) 0.181(5) Uani 1 1 d DU
H51D H -0.1494 0.1841 0.1941 0.218 Uiso 1 1 calc R
C52D C -0.2357(8) 0.0949(6) 0.0982(7) 0.181(5) Uani 1 1 d DU
H52D H -0.2734 0.0693 0.0892 0.217 Uiso 1 1 calc R
S1E S -0.6222(5) -0.0505(5) 0.0223(4) 0.256(4) Uani 1 1 d DU
F1E F -0.6726(10) -0.1608(10) -0.0025(9) 0.364(10) Uani 1 1 d DU
F2E F -0.6370(11) -0.1255(11) 0.0914(8) 0.360(9) Uani 1 1 d DU
F3E F -0.5623(10) -0.1451(11) 0.0363(10) 0.381(10) Uani 1 1 d DU
O1E O -0.6862(9) -0.0319(11) 0.0282(8) 0.310(9) Uani 1 1 d DU
O2E O -0.5687(9) -0.0281(12) 0.0696(7) 0.303(9) Uani 1 1 d DU
O3E O -0.6064(10) -0.0494(11) -0.0326(7) 0.320(9) Uani 1 1 d DU
C1E C -0.6242(10) -0.1210(7) 0.0370(9) 0.295(8) Uani 1 1 d DU
S1F S 0.4532(3) -0.1361(2) -0.3967(3) 0.1474(17) Uani 1 1 d U
F1F F 0.5099(6) -0.1620(6) -0.3002(5) 0.191(4) Uani 1 1 d U
F2F F 0.5707(6) -0.1600(8) -0.3571(6) 0.218(5) Uani 1 1 d U
F3F F 0.5028(7) -0.2336(6) -0.3688(5) 0.195(4) Uani 1 1 d U
O1F O 0.4703(8) -0.0748(6) -0.3760(7) 0.191(5) Uani 1 1 d U
O2F O 0.3943(7) -0.1601(6) -0.3825(6) 0.165(4) Uani 1 1 d U
O3F O 0.4635(6) -0.1544(5) -0.4490(6) 0.150(4) Uani 1 1 d U
C1F C 0.5112(12) -0.1697(11) -0.3566(11) 0.165(4) Uani 1 1 d U
S1G S 0.1680(2) 0.2692(2) -0.4444(3) 0.1426(17) Uani 1 1 d DU
F1G F 0.0739(6) 0.3167(5) -0.5020(7) 0.210(5) Uani 1 1 d DU
F2G F 0.1055(7) 0.2433(8) -0.5420(5) 0.237(6) Uani 1 1 d DU
F3G F 0.0502(4) 0.2289(4) -0.4836(4) 0.142(3) Uani 1 1 d DU
O1G O 0.2098(5) 0.3080(5) -0.4655(5) 0.149(4) Uani 1 1 d DU
O2G O 0.1854(6) 0.2109(6) -0.4400(8) 0.225(6) Uani 1 1 d DU
O3G O 0.1455(7) 0.2964(7) -0.3964(5) 0.191(5) Uani 1 1 d DU
C1G C 0.0991(7) 0.2648(8) -0.4978(7) 0.142(4) Uani 1 1 d DU
S1H S 0.0751(8) 0.6799(6) -0.2734(5) 0.412(8) Uani 1 1 d DU
F1H F 0.0634(7) 0.6119(6) -0.3655(7) 0.330(9) Uani 1 1 d DU
F2H F 0.0049(8) 0.6829(7) -0.3679(8) 0.333(9) Uani 1 1 d DU
F3H F 0.1082(9) 0.7056(6) -0.3583(8) 0.333(7) Uani 1 1 d DU
O1H O 0.1414(10) 0.6564(10) -0.2621(11) 0.456(13) Uani 1 1 d DU
O2H O 0.0704(12) 0.7386(7) -0.2526(8) 0.338(10) Uani 1 1 d DU
O3H O 0.0302(14) 0.6341(11) -0.2576(12) 0.515(14) Uani 1 1 d DU
C1H C 0.0557(11) 0.6688(10) -0.3446(6) 0.314(8) Uani 1 1 d DU
S1I S 0.1690(2) 0.3090(2) -0.1444(2) 0.1246(14) Uani 1 1 d U
F1I F 0.0969(5) 0.3980(4) -0.1555(4) 0.137(3) Uani 1 1 d U
F2I F 0.1204(6) 0.3778(5) -0.0745(4) 0.165(3) Uani 1 1 d U
F3I F 0.0510(5) 0.3229(5) -0.1350(5) 0.160(3) Uani 1 1 d U
O1I O 0.1479(5) 0.2919(5) -0.2017(5) 0.128(3) Uani 1 1 d U
O2I O 0.1673(7) 0.2618(5) -0.1112(5) 0.155(4) Uani 1 1 d U
O3I O 0.2256(6) 0.3492(5) -0.1287(5) 0.139(3) Uani 1 1 d U
C1I C 0.1082(9) 0.3548(9) -0.1256(8) 0.124(3) Uani 1 1 d U
S1J S 0.8363(3) 0.3771(3) -0.2894(3) 0.168(2) Uani 1 1 d U
F1J F 0.9225(7) 0.4597(8) -0.2840(8) 0.245(5) Uani 1 1 d U
F2J F 0.8842(6) 0.4660(7) -0.2206(7) 0.226(6) Uani 1 1 d U
F3J F 0.9491(7) 0.4037(7) -0.2277(6) 0.245(6) Uani 1 1 d U
O1J O 0.7908(7) 0.4147(7) -0.3144(7) 0.203(6) Uani 1 1 d U
O2J O 0.8201(10) 0.3521(9) -0.2433(9) 0.243(7) Uani 1 1 d U
O3J O 0.8655(7) 0.3421(8) -0.3261(7) 0.223(7) Uani 1 1 d U
C1J C 0.8982(11) 0.4244(13) -0.2507(13) 0.188(6) Uani 1 1 d U
S1K S 0.5208(3) 0.4438(3) 0.1485(3) 0.177(2) Uani 1 1 d DU
F1K F 0.5161(8) 0.4317(8) 0.0457(6) 0.273(7) Uani 1 1 d DU
F2K F 0.6085(6) 0.4773(8) 0.0897(8) 0.276(6) Uani 1 1 d DU
F3K F 0.5165(8) 0.5220(7) 0.0944(10) 0.329(8) Uani 1 1 d DU
O1K O 0.4529(7) 0.4379(7) 0.1369(7) 0.209(5) Uani 1 1 d U
O2K O 0.5421(9) 0.3843(8) 0.1448(7) 0.224(6) Uani 1 1 d U
O3K O 0.5524(9) 0.4793(10) 0.1925(8) 0.285(8) Uani 1 1 d U
C1K C 0.5452(8) 0.4663(7) 0.0960(6) 0.225(5) Uani 1 1 d DU
S1L S 0.1879(3) -0.0245(3) 0.3728(3) 0.184(2) Uani 1 1 d DU
F1L F 0.2802(7) -0.0463(7) 0.3263(7) 0.238(5) Uani 1 1 d DU
F2L F 0.2096(9) -0.0061(10) 0.2817(9) 0.328(8) Uani 1 1 d DU
F3L F 0.1958(8) -0.0916(9) 0.2876(7) 0.277(6) Uani 1 1 d DU
O1L O 0.1243(6) -0.0180(6) 0.3473(7) 0.197(5) Uani 1 1 d DU
O2L O 0.1990(7) -0.0766(8) 0.3955(8) 0.236(7) Uani 1 1 d DU
O3L O 0.2240(10) 0.0277(8) 0.3982(11) 0.327(9) Uani 1 1 d DU
C1L C 0.2207(17) -0.0345(15) 0.3241(17) 0.223(5) Uani 1 1 d U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0028 '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 -0.0031 0.0056 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0042 0.0102 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F -0.0055 0.0172 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1497 0.1990 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -0.9454 1.2848 '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
O3A Ru1A O4A 87.3(6) . .
O3A Ru1A C35A 158.3(7) . .
O4A Ru1A C35A 92.4(7) . .
O3A Ru1A N1A 84.0(5) . .
O4A Ru1A N1A 83.7(5) . .
C35A Ru1A N1A 117.6(7) . .
O3A Ru1A C30A 90.4(8) . .
O4A Ru1A C30A 160.7(8) . .
C35A Ru1A C30A 82.8(9) . .
N1A Ru1A C30A 115.0(8) . .
O3A Ru1A C31A 115.4(8) . .
O4A Ru1A C31A 156.5(8) . .
C35A Ru1A C31A 69.0(9) . .
N1A Ru1A C31A 92.2(8) . .
C30A Ru1A C31A 35.1(8) . .
O3A Ru1A C32A 93.7(7) . .
O4A Ru1A C32A 119.2(7) . .
C35A Ru1A C32A 67.6(8) . .
N1A Ru1A C32A 156.9(8) . .
C30A Ru1A C32A 41.8(8) . .
C31A Ru1A C32A 67.9(9) . .
O3A Ru1A C33A 152.7(8) . .
O4A Ru1A C33A 119.3(7) . .
C35A Ru1A C33A 38.1(7) . .
N1A Ru1A C33A 92.3(7) . .
C30A Ru1A C33A 66.7(9) . .
C31A Ru1A C33A 37.6(8) . .
C32A Ru1A C33A 79.2(9) . .
O3A Ru1A C34A 120.9(6) . .
O4A Ru1A C34A 93.8(6) . .
C35A Ru1A C34A 37.5(7) . .
N1A Ru1A C34A 155.0(7) . .
C30A Ru1A C34A 71.1(8) . .
C31A Ru1A C34A 80.2(9) . .
C32A Ru1A C34A 36.8(7) . .
C33A Ru1A C34A 67.2(8) . .
O1A Ru2A C24A 158.2(9) . .
O1A Ru2A O2A 85.8(6) . .
C24A Ru2A O2A 115.9(9) . .
O1A Ru2A N2A 81.6(6) . 2
C24A Ru2A N2A 99.6(8) . 2
O2A Ru2A N2A 84.4(6) . 2
O1A Ru2A C25A 149.8(8) . .
C24A Ru2A C25A 39.8(4) . .
O2A Ru2A C25A 88.4(8) . .
N2A Ru2A C25A 127.3(9) 2 .
O1A Ru2A C21A 91.9(9) . .
C24A Ru2A C21A 75.6(11) . .
O2A Ru2A C21A 126.1(8) . .
N2A Ru2A C21A 148.5(9) 2 .
C25A Ru2A C21A 68.0(11) . .
O1A Ru2A C20A 93.5(10) . .
C24A Ru2A C20A 65.7(12) . .
O2A Ru2A C20A 163.3(9) . .
N2A Ru2A C20A 112.1(10) 2 .
C25A Ru2A C20A 83.9(11) . .
C21A Ru2A C20A 37.2(9) . .
O1A Ru2A C23A 113.2(9) . .
C24A Ru2A C23A 66.6(10) . .
O2A Ru2A C23A 96.7(8) . .
N2A Ru2A C23A 165.2(9) 2 .
C25A Ru2A C23A 38.3(8) . .
C21A Ru2A C23A 36.4(8) . .
C20A Ru2A C23A 68.2(10) . .
O1A Ru2A C22A 119.3(10) . .
C24A Ru2A C22A 39.3(9) . .
O2A Ru2A C22A 153.5(10) . .
N2A Ru2A C22A 90.9(8) 2 .
C25A Ru2A C22A 73.8(8) . .
C21A Ru2A C22A 65.4(10) . .
C20A Ru2A C22A 35.4(10) . .
C23A Ru2A C22A 81.5(10) . .
C7A O1A Ru2A 131.1(14) . .
C11A O2A Ru2A 126.0(12) . .
C8A O3A Ru1A 128.3(11) . .
C12A O4A Ru1A 131.4(13) . .
C40A N1A C39A 119.5(16) . .
C40A N1A Ru1A 117.4(13) . .
C39A N1A Ru1A 123.1(12) . .
C52A N2A C51A 121.0(18) . .
C52A N2A Ru2A 120.4(14) . 2
C51A N2A Ru2A 118.6(14) . 2
C2A C1A C3A 125(3) . .
C4A C2A C1A 117(3) . .
C1A C3A C5A 112(2) . .
C6A C4A C2A 123(3) . .
C6A C5A C7A 121(2) . .
C6A C5A C3A 126(2) . .
C7A C5A C3A 113(2) . .
C4A C6A C5A 116(2) . .
C4A C6A C8A 123(2) . .
C5A C6A C8A 121(2) . .
O1A C7A C9A 124.1(19) . .
O1A C7A C5A 121(2) . .
C9A C7A C5A 115(2) . .
C10A C8A O3A 126(2) . .
C10A C8A C6A 120(2) . .
O3A C8A C6A 113.4(19) . .
C11A C9A C7A 120.4(18) . .
C11A C9A C10A 121.3(19) . .
C7A C9A C10A 118.3(18) . .
C8A C10A C12A 120.6(19) . .
C8A C10A C9A 121(2) . .
C12A C10A C9A 117.9(18) . .
C9A C11A O2A 127.3(19) . .
C9A C11A C13A 121(2) . .
O2A C11A C13A 111.2(19) . .
O4A C12A C10A 125.6(18) . .
O4A C12A C14A 116(2) . .
C10A C12A C14A 118(2) . .
C14A C13A C11A 122(2) . .
C14A C13A C15A 117(2) . .
C11A C13A C15A 121(2) . .
C16A C14A C13A 123(2) . .
C16A C14A C12A 120(2) . .
C13A C14A C12A 118(2) . .
C17A C15A C13A 116(2) . .
C18A C16A C14A 121(2) . .
C15A C17A C18A 121(2) . .
C16A C18A C17A 122(2) . .
C21A C20A C22A 122(4) . .
C21A C20A C19A 122(3) . .
C22A C20A C19A 115(3) . .
C21A C20A Ru2A 71.3(16) . .
C22A C20A Ru2A 76(2) . .
C19A C20A Ru2A 124.4(19) . .
C20A C21A C23A 127(3) . .
C20A C21A Ru2A 71.5(16) . .
C23A C21A Ru2A 73.9(15) . .
C24A C22A C20A 110(3) . .
C24A C22A Ru2A 64.5(15) . .
C20A C22A Ru2A 68.4(18) . .
C21A C23A C25A 121(3) . .
C21A C23A Ru2A 69.7(13) . .
C25A C23A Ru2A 71.5(14) . .
C22A C24A C25A 132(3) . .
C22A C24A Ru2A 76.3(17) . .
C25A C24A Ru2A 74.9(15) . .
C23A C25A C26A 115(2) . .
C23A C25A C24A 107(3) . .
C26A C25A C24A 138(3) . .
C23A C25A Ru2A 70.2(15) . .
C26A C25A Ru2A 132.1(19) . .
C24A C25A Ru2A 65.3(14) . .
C27A C26A C25A 104(2) . .
C27A C26A C28A 102(2) . .
C25A C26A C28A 102(3) . .
C31A C30A C32A 116(2) . .
C31A C30A C29A 124(3) . .
C32A C30A C29A 120(2) . .
C31A C30A Ru1A 72.9(14) . .
C32A C30A Ru1A 68.8(12) . .
C29A C30A Ru1A 125.3(18) . .
C30A C31A C33A 124(3) . .
C30A C31A Ru1A 72.0(15) . .
C33A C31A Ru1A 72.9(13) . .
C34A C32A C30A 122(2) . .
C34A C32A Ru1A 75.9(12) . .
C30A C32A Ru1A 69.4(12) . .
C31A C33A C35A 119(2) . .
C31A C33A Ru1A 69.5(13) . .
C35A C33A Ru1A 68.9(13) . .
C35A C34A C32A 116(2) . .
C35A C34A Ru1A 67.4(13) . .
C32A C34A Ru1A 67.3(13) . .
C34A C35A C36A 123(2) . .
C34A C35A C33A 121(2) . .
C36A C35A C33A 116(2) . .
C34A C35A Ru1A 75.1(14) . .
C36A C35A Ru1A 131.8(16) . .
C33A C35A Ru1A 73.0(14) . .
C35A C36A C37A 119(2) . .
C35A C36A C38A 115.2(18) . .
C37A C36A C38A 97.4(19) . .
N1A C39A C41A 124.3(17) . .
N1A C40A C42A 122.5(18) . .
C39A C41A C43A 117.5(17) . .
C43A C42A C40A 119.1(17) . .
C42A C43A C41A 117.1(16) . .
C42A C43A C44A 120.5(16) . .
C41A C43A C44A 122.2(17) . .
C45A C44A C43A 178(2) . .
C44A C45A C46A 177(2) . .
C47A C46A C45A 176(2) . .
C46A C47A C48A 173(2) . .
C49A C48A C50A 120.1(18) . .
C49A C48A C47A 123.7(18) . .
C50A C48A C47A 116.2(18) . .
C48A C49A C51A 117.4(19) . .
C52A C50A C48A 117.8(19) . .
N2A C51A C49A 120.3(19) . .
N2A C52A C50A 122.6(19) . .
N1B Ru1B O2B 83.5(4) . .
N1B Ru1B O1B 82.3(4) . .
O2B Ru1B O1B 85.6(4) . .
N1B Ru1B C23B 137.3(7) . .
O2B Ru1B C23B 89.9(6) . .
O1B Ru1B C23B 139.3(7) . .
N1B Ru1B C21B 171.5(6) . .
O2B Ru1B C21B 102.8(6) . .
O1B Ru1B C21B 103.7(6) . .
C23B Ru1B C21B 38.3(7) . .
N1B Ru1B C24B 90.9(6) . .
O2B Ru1B C24B 137.5(6) . .
O1B Ru1B C24B 135.4(6) . .
C23B Ru1B C24B 66.5(7) . .
C21B Ru1B C24B 80.6(7) . .
N1B Ru1B C22B 105.1(6) . .
O2B Ru1B C22B 169.5(5) . .
O1B Ru1B C22B 101.3(5) . .
C23B Ru1B C22B 79.7(7) . .
C21B Ru1B C22B 68.0(7) . .
C24B Ru1B C22B 38.4(6) . .
N1B Ru1B C20B 139.3(7) . .
O2B Ru1B C20B 135.0(7) . .
O1B Ru1B C20B 87.5(6) . .
C23B Ru1B C20B 67.7(8) . .
C21B Ru1B C20B 36.8(7) . .
C24B Ru1B C20B 69.5(7) . .
C22B Ru1B C20B 38.8(6) . .
N1B Ru1B C25B 106.1(6) . .
O2B Ru1B C25B 103.1(6) . .
O1B Ru1B C25B 168.3(6) . .
C23B Ru1B C25B 35.0(6) . .
C21B Ru1B C25B 67.1(7) . .
C24B Ru1B C25B 38.6(6) . .
C22B Ru1B C25B 69.0(7) . .
C20B Ru1B C25B 80.9(7) . .
N2B Ru2B O4B 82.9(5) 2_464 .
N2B Ru2B O3B 84.6(5) 2_464 .
O4B Ru2B O3B 85.8(4) . .
N2B Ru2B C30B 94.4(9) 2_464 .
O4B Ru2B C30B 117.2(10) . .
O3B Ru2B C30B 156.7(10) . .
N2B Ru2B C35B 153.9(10) 2_464 .
O4B Ru2B C35B 123.1(9) . .
O3B Ru2B C35B 93.5(9) . .
C30B Ru2B C35B 77.2(12) . .
N2B Ru2B C33B 115.2(9) 2_464 .
O4B Ru2B C33B 161.7(8) . .
O3B Ru2B C33B 92.7(8) . .
C30B Ru2B C33B 66.7(11) . .
C35B Ru2B C33B 38.7(10) . .
N2B Ru2B C32B 125.1(10) 2_464 .
O4B Ru2B C32B 91.9(8) . .
O3B Ru2B C32B 149.7(10) . .
C30B Ru2B C32B 41.2(10) . .
C35B Ru2B C32B 62.7(11) . .
C33B Ru2B C32B 80.2(11) . .
N2B Ru2B C34B 159.7(9) 2_464 .
O4B Ru2B C34B 99.0(9) . .
O3B Ru2B C34B 115.7(9) . .
C30B Ru2B C34B 66.6(11) . .
C35B Ru2B C34B 32.7(9) . .
C33B Ru2B C34B 65.3(11) . .
C32B Ru2B C34B 34.9(9) . .
N2B Ru2B C31B 93.1(9) 2_464 .
O4B Ru2B C31B 155.5(9) . .
O3B Ru2B C31B 118.0(9) . .
C30B Ru2B C31B 38.8(9) . .
C35B Ru2B C31B 64.7(12) . .
C33B Ru2B C31B 34.4(9) . .
C32B Ru2B C31B 70.6(10) . .
C34B Ru2B C31B 76.7(12) . .
C7B O1B Ru1B 129.7(10) . .
C11B O2B Ru1B 133.0(10) . .
C8B O3B Ru2B 129.5(10) . .
C12B O4B Ru2B 130.1(10) . .
C39B N1B C40B 117.3(15) . .
C39B N1B Ru1B 120.8(11) . .
C40B N1B Ru1B 121.9(12) . .
C52B N2B C51B 109.6(19) . .
C52B N2B Ru2B 126.0(14) . 2_464
C51B N2B Ru2B 124.4(14) . 2_464
C3B C1B C2B 120.8(16) . .
C4B C2B C1B 121.4(16) . .
C1B C3B C5B 118.4(14) . .
C2B C4B C6B 120.6(15) . .
C7B C5B C6B 122.0(15) . .
C7B C5B C3B 120.6(14) . .
C6B C5B C3B 117.3(14) . .
C4B C6B C5B 121.4(16) . .
C4B C6B C8B 121.1(14) . .
C5B C6B C8B 117.5(14) . .
O1B C7B C5B 113.0(14) . .
O1B C7B C9B 126.4(15) . .
C5B C7B C9B 120.5(14) . .
O3B C8B C10B 128.1(16) . .
O3B C8B C6B 111.5(14) . .
C10B C8B C6B 120.4(14) . .
C7B C9B C10B 119.2(14) . .
C7B C9B C11B 121.2(13) . .
C10B C9B C11B 119.5(14) . .
C8B C10B C12B 120.3(14) . .
C8B C10B C9B 120.3(15) . .
C12B C10B C9B 119.3(14) . .
O2B C11B C13B 119.1(15) . .
O2B C11B C9B 123.1(15) . .
C13B C11B C9B 117.7(14) . .
O4B C12B C10B 125.9(15) . .
O4B C12B C14B 112.9(15) . .
C10B C12B C14B 121.2(15) . .
C15B C13B C14B 116.4(16) . .
C15B C13B C11B 119.7(15) . .
C14B C13B C11B 123.9(15) . .
C13B C14B C16B 120.9(16) . .
C13B C14B C12B 118.3(15) . .
C16B C14B C12B 120.8(15) . .
C13B C15B C17B 122.7(16) . .
C18B C16B C14B 120.6(17) . .
C18B C17B C15B 117.8(16) . .
C16B C18B C17B 121.5(18) . .
C21B C20B C19B 121(2) . .
C21B C20B C22B 116(2) . .
C19B C20B C22B 122(2) . .
C21B C20B Ru1B 68.5(11) . .
C19B C20B Ru1B 124.9(12) . .
C22B C20B Ru1B 69.0(10) . .
C20B C21B C23B 122(2) . .
C20B C21B Ru1B 74.7(11) . .
C23B C21B Ru1B 71.0(11) . .
C24B C22B C20B 120.0(18) . .
C24B C22B Ru1B 70.6(10) . .
C20B C22B Ru1B 72.2(10) . .
C25B C23B C21B 125(2) . .
C25B C23B Ru1B 75.5(12) . .
C21B C23B Ru1B 70.7(10) . .
C22B C24B C25B 119.6(18) . .
C22B C24B Ru1B 71.0(9) . .
C25B C24B Ru1B 72.4(10) . .
C23B C25B C24B 118(2) . .
C23B C25B C26B 123(2) . .
C24B C25B C26B 119(2) . .
C23B C25B Ru1B 69.4(11) . .
C24B C25B Ru1B 69.0(9) . .
C26B C25B Ru1B 130.9(13) . .
C25B C26B C27B 105.2(17) . .
C25B C26B C28B 111.6(19) . .
C27B C26B C28B 112.7(18) . .
C31B C30B C32B 117(3) . .
C31B C30B C29B 103(3) . .
C32B C30B C29B 140(3) . .
C31B C30B Ru2B 73.2(14) . .
C32B C30B Ru2B 70.2(13) . .
C29B C30B Ru2B 125.9(17) . .
C33B C31B C30B 120(3) . .
C33B C31B Ru2B 71.0(15) . .
C30B C31B Ru2B 68.0(14) . .
C34B C32B C30B 116(3) . .
C34B C32B Ru2B 75.6(17) . .
C30B C32B Ru2B 68.7(13) . .
C31B C33B C35B 118(3) . .
C31B C33B Ru2B 74.6(17) . .
C35B C33B Ru2B 70.7(16) . .
C35B C34B C32B 123(4) . .
C35B C34B Ru2B 70.6(19) . .
C32B C34B Ru2B 69.4(16) . .
C34B C35B C33B 125(4) . .
C34B C35B C36B 124(3) . .
C33B C35B C36B 111(2) . .
C34B C35B Ru2B 77(2) . .
C33B C35B Ru2B 70.6(17) . .
C36B C35B Ru2B 130.7(19) . .
C35B C36B C37B 120(2) . .
C35B C36B C38B 99(2) . .
C37B C36B C38B 109(3) . .
N1B C39B C41B 122.7(16) . .
N1B C40B C42B 123.5(17) . .
C43B C41B C39B 116.5(18) . .
C43B C42B C40B 120.0(18) . .
C42B C43B C41B 119.7(19) . .
C42B C43B C44B 124.4(18) . .
C41B C43B C44B 115.7(19) . .
C45B C44B C43B 176(2) . .
C44B C45B C46B 177(3) . .
C47B C46B C45B 172(3) . .
C46B C47B C48B 176(3) . .
C49B C48B C47B 123(2) . .
C49B C48B C50B 117(2) . .
C47B C48B C50B 120(2) . .
C48B C49B C51B 118(2) . .
C52B C50B C48B 115(2) . .
N2B C51B C49B 126.6(19) . .
N2B C52B C50B 133(2) . .
O1C Ru1C O2C 84.5(4) . .
O1C Ru1C N2C 82.6(4) . 2_466
O2C Ru1C N2C 82.9(4) . 2_466
O1C Ru1C C21C 112.6(6) . .
O2C Ru1C C21C 96.1(5) . .
N2C Ru1C C21C 164.7(6) 2_466 .
O1C Ru1C C20C 149.2(6) . .
O2C Ru1C C20C 87.3(5) . .
N2C Ru1C C20C 125.7(6) 2_466 .
C21C Ru1C C20C 39.1(6) . .
O1C Ru1C C24C 129.1(5) . .
O2C Ru1C C24C 145.2(6) . .
N2C Ru1C C24C 91.7(6) 2_466 .
C21C Ru1C C24C 80.3(6) . .
C20C Ru1C C24C 68.1(6) . .
O1C Ru1C C23C 92.0(5) . .
O2C Ru1C C23C 127.1(5) . .
N2C Ru1C C23C 149.1(6) 2_466 .
C21C Ru1C C23C 37.8(6) . .
C20C Ru1C C23C 69.8(7) . .
C24C Ru1C C23C 68.2(6) . .
O1C Ru1C C22C 167.5(5) . .
O2C Ru1C C22C 107.9(5) . .
N2C Ru1C C22C 97.3(6) 2_466 .
C21C Ru1C C22C 68.4(6) . .
C20C Ru1C C22C 37.0(6) . .
C24C Ru1C C22C 38.5(6) . .
C23C Ru1C C22C 81.7(7) . .
O1C Ru1C C25C 98.7(5) . .
O2C Ru1C C25C 164.2(5) . .
N2C Ru1C C25C 112.8(5) 2_466 .
C21C Ru1C C25C 68.4(6) . .
C20C Ru1C C25C 82.2(6) . .
C24C Ru1C C25C 38.2(6) . .
C23C Ru1C C25C 37.7(5) . .
C22C Ru1C C25C 69.8(6) . .
O4C Ru2C O3C 86.1(4) . .
O4C Ru2C N1C 84.3(4) . .
O3C Ru2C N1C 80.3(4) . .
O4C Ru2C C33C 147.9(5) . .
O3C Ru2C C33C 125.1(5) . .
N1C Ru2C C33C 93.1(5) . .
O4C Ru2C C31C 110.1(5) . .
O3C Ru2C C31C 163.2(5) . .
N1C Ru2C C31C 96.4(5) . .
C33C Ru2C C31C 38.3(5) . .
O4C Ru2C C30C 87.9(5) . .
O3C Ru2C C30C 153.5(5) . .
N1C Ru2C C30C 124.7(6) . .
C33C Ru2C C30C 67.4(6) . .
C31C Ru2C C30C 37.2(5) . .
O4C Ru2C C34C 126.6(6) . .
O3C Ru2C C34C 93.5(5) . .
N1C Ru2C C34C 148.2(6) . .
C33C Ru2C C34C 65.1(6) . .
C31C Ru2C C34C 80.7(6) . .
C30C Ru2C C34C 69.8(6) . .
O4C Ru2C C32C 95.5(6) . .
O3C Ru2C C32C 117.1(5) . .
N1C Ru2C C32C 162.6(5) . .
C33C Ru2C C32C 77.8(7) . .
C31C Ru2C C32C 67.3(6) . .
C30C Ru2C C32C 38.0(6) . .
C34C Ru2C C32C 38.8(6) . .
O4C Ru2C C35C 164.5(5) . .
O3C Ru2C C35C 97.3(5) . .
N1C Ru2C C35C 111.1(6) . .
C33C Ru2C C35C 35.1(5) . .
C31C Ru2C C35C 68.4(6) . .
C30C Ru2C C35C 82.3(6) . .
C34C Ru2C C35C 38.4(6) . .
C32C Ru2C C35C 69.4(7) . .
C7C O1C Ru1C 128.8(9) . .
C11C O2C Ru1C 127.9(9) . .
C8C O3C Ru2C 128.1(9) . .
C12C O4C Ru2C 129.6(9) . .
C40C N1C C39C 113.6(13) . .
C40C N1C Ru2C 122.9(10) . .
C39C N1C Ru2C 123.3(10) . .
C51C N2C C52C 118.6(14) . .
C51C N2C Ru1C 120.9(12) . 2_466
C52C N2C Ru1C 120.6(11) . 2_466
C2C C1C C3C 120.7(17) . .
C1C C2C C4C 119.6(16) . .
C5C C3C C1C 121.7(16) . .
C6C C4C C2C 118.0(16) . .
C6C C5C C3C 118.3(14) . .
C6C C5C C7C 121.9(14) . .
C3C C5C C7C 119.7(14) . .
C5C C6C C4C 121.5(14) . .
C5C C6C C8C 121.1(14) . .
C4C C6C C8C 117.4(14) . .
O1C C7C C9C 127.1(14) . .
O1C C7C C5C 116.8(13) . .
C9C C7C C5C 116.1(13) . .
O3C C8C C10C 128.0(14) . .
O3C C8C C6C 114.8(13) . .
C10C C8C C6C 117.2(14) . .
C11C C9C C7C 120.3(14) . .
C11C C9C C10C 119.1(13) . .
C7C C9C C10C 120.5(13) . .
C12C C10C C8C 119.3(14) . .
C12C C10C C9C 120.6(13) . .
C8C C10C C9C 120.0(13) . .
O2C C11C C9C 124.9(14) . .
O2C C11C C13C 113.2(13) . .
C9C C11C C13C 121.8(15) . .
O4C C12C C10C 127.2(14) . .
O4C C12C C14C 114.4(12) . .
C10C C12C C14C 118.4(14) . .
C14C C13C C15C 117.8(14) . .
C14C C13C C11C 119.7(14) . .
C15C C13C C11C 122.5(15) . .
C13C C14C C16C 120.4(14) . .
C13C C14C C12C 120.2(13) . .
C16C C14C C12C 119.3(14) . .
C17C C15C C13C 119.1(16) . .
C18C C16C C14C 118.8(16) . .
C15C C17C C18C 123.1(16) . .
C17C C18C C16C 120.7(16) . .
C22C C20C C19C 120.0(18) . .
C22C C20C C21C 120.5(17) . .
C19C C20C C21C 119.5(18) . .
C22C C20C Ru1C 72.6(10) . .
C19C C20C Ru1C 126.7(11) . .
C21C C20C Ru1C 71.8(9) . .
C23C C21C C20C 119.3(17) . .
C23C C21C Ru1C 70.4(9) . .
C20C C21C Ru1C 69.2(9) . .
C20C C22C C24C 119.6(18) . .
C20C C22C Ru1C 70.5(10) . .
C24C C22C Ru1C 71.1(9) . .
C25C C23C C21C 122.5(18) . .
C25C C23C Ru1C 74.2(9) . .
C21C C23C Ru1C 71.8(9) . .
C22C C24C C25C 122.3(17) . .
C22C C24C Ru1C 70.4(9) . .
C25C C24C Ru1C 73.3(9) . .
C23C C25C C24C 115.5(16) . .
C23C C25C C26C 122.3(17) . .
C24C C25C C26C 122.0(16) . .
C23C C25C Ru1C 68.0(8) . .
C24C C25C Ru1C 68.5(9) . .
C26C C25C Ru1C 129.4(10) . .
C28C C26C C27C 109.3(15) . .
C28C C26C C25C 107.7(14) . .
C27C C26C C25C 117.1(17) . .
C31C C30C C32C 118.4(16) . .
C31C C30C C29C 119.4(15) . .
C32C C30C C29C 122.2(16) . .
C31C C30C Ru2C 70.9(9) . .
C32C C30C Ru2C 71.6(9) . .
C29C C30C Ru2C 126.6(12) . .
C30C C31C C33C 118.1(15) . .
C30C C31C Ru2C 71.9(9) . .
C33C C31C Ru2C 70.5(8) . .
C30C C32C C34C 120.1(16) . .
C30C C32C Ru2C 70.4(9) . .
C34C C32C Ru2C 70.1(9) . .
C35C C33C C31C 128.0(17) . .
C35C C33C Ru2C 74.6(10) . .
C31C C33C Ru2C 71.3(9) . .
C32C C34C C35C 119.9(15) . .
C32C C34C Ru2C 71.1(9) . .
C35C C34C Ru2C 71.9(9) . .
C33C C35C C34C 115.3(16) . .
C33C C35C C36C 125.0(18) . .
C34C C35C C36C 119.8(16) . .
C33C C35C Ru2C 70.3(10) . .
C34C C35C Ru2C 69.8(10) . .
C36C C35C Ru2C 129.5(12) . .
C35C C36C C37C 111.8(17) . .
C35C C36C C38C 115.1(17) . .
C37C C36C C38C 105.5(18) . .
C41C C39C N1C 125.1(15) . .
C42C C40C N1C 124.9(15) . .
C43C C41C C39C 121.2(16) . .
C40C C42C C43C 120.0(15) . .
C41C C43C C42C 115.1(15) . .
C41C C43C C44C 122.9(15) . .
C42C C43C C44C 121.9(13) . .
C45C C44C C43C 177.8(18) . .
C44C C45C C46C 178.1(19) . .
C47C C46C C45C 178.6(18) . .
C46C C47C C48C 176.7(18) . .
C49C C48C C50C 118.2(16) . .
C49C C48C C47C 122.6(15) . .
C50C C48C C47C 119.2(16) . .
C48C C49C C51C 120.7(16) . .
C52C C50C C48C 118.5(17) . .
N2C C51C C49C 120.7(16) . .
N2C C52C C50C 123.3(16) . .
O1D Ru1D O2D 86.2(4) . .
O1D Ru1D N1D 82.3(5) . .
O2D Ru1D N1D 84.9(5) . .
O1D Ru1D C23D 157.8(6) . .
O2D Ru1D C23D 91.5(5) . .
N1D Ru1D C23D 119.4(7) . .
O1D Ru1D C21D 155.0(6) . .
O2D Ru1D C21D 118.1(6) . .
N1D Ru1D C21D 93.4(6) . .
C23D Ru1D C21D 37.9(6) . .
O1D Ru1D C24D 95.5(6) . .
O2D Ru1D C24D 117.7(5) . .
N1D Ru1D C24D 157.3(6) . .
C23D Ru1D C24D 66.2(7) . .
C21D Ru1D C24D 79.0(7) . .
O1D Ru1D C22D 93.1(6) . .
O2D Ru1D C22D 155.9(6) . .
N1D Ru1D C22D 118.9(6) . .
C23D Ru1D C22D 80.1(7) . .
C21D Ru1D C22D 67.3(7) . .
C24D Ru1D C22D 38.4(6) . .
O1D Ru1D C25D 121.0(6) . .
O2D Ru1D C25D 89.6(5) . .
N1D Ru1D C25D 155.7(6) . .
C23D Ru1D C25D 36.9(6) . .
C21D Ru1D C25D 68.4(6) . .
C24D Ru1D C25D 38.1(6) . .
C22D Ru1D C25D 70.1(6) . .
O1D Ru1D C20D 118.0(6) . .
O2D Ru1D C20D 155.0(6) . .
N1D Ru1D C20D 92.3(6) . .
C23D Ru1D C20D 68.4(6) . .
C21D Ru1D C20D 37.2(6) . .
C24D Ru1D C20D 68.6(7) . .
C22D Ru1D C20D 38.1(6) . .
C25D Ru1D C20D 82.8(6) . .
N2D Ru2D C34D 114.3(9) . .
N2D Ru2D O4D 84.6(6) . .
C34D Ru2D O4D 160.6(8) . .
N2D Ru2D O3D 85.7(6) . .
C34D Ru2D O3D 92.0(8) . .
O4D Ru2D O3D 85.1(4) . .
N2D Ru2D C31D 121.7(8) . .
C34D Ru2D C31D 78.3(10) . .
O4D Ru2D C31D 95.6(7) . .
O3D Ru2D C31D 152.6(8) . .
N2D Ru2D C32D 90.7(8) . .
C34D Ru2D C32D 38.5(5) . .
O4D Ru2D C32D 152.5(7) . .
O3D Ru2D C32D 121.6(7) . .
C31D Ru2D C32D 64.1(9) . .
N2D Ru2D C35D 152.0(8) . .
C34D Ru2D C35D 37.9(5) . .
O4D Ru2D C35D 122.9(7) . .
O3D Ru2D C35D 91.3(8) . .
C31D Ru2D C35D 65.3(9) . .
C32D Ru2D C35D 67.3(9) . .
N2D Ru2D C30D 90.3(7) . .
C34D Ru2D C30D 70.7(8) . .
O4D Ru2D C30D 115.4(7) . .
O3D Ru2D C30D 158.7(7) . .
C31D Ru2D C30D 37.8(4) . .
C32D Ru2D C30D 37.4(4) . .
C35D Ru2D C30D 82.5(9) . .
N2D Ru2D C33D 159.3(7) . .
C34D Ru2D C33D 68.1(9) . .
O4D Ru2D C33D 95.8(7) . .
O3D Ru2D C33D 115.0(7) . .
C31D Ru2D C33D 37.6(4) . .
C32D Ru2D C33D 79.4(9) . .
C35D Ru2D C33D 36.5(4) . .
C30D Ru2D C33D 70.8(7) . .
C7D O1D Ru1D 130.2(10) . .
C11D O2D Ru1D 128.9(10) . .
C8D O3D Ru2D 131.5(11) . .
C12D O4D Ru2D 133.1(11) . .
C40D N1D C39D 113.3(19) . .
C40D N1D Ru1D 121.1(15) . .
C39D N1D Ru1D 125.3(15) . .
C52D N2D C51D 113.5(10) . .
C52D N2D Ru2D 122.0(13) . .
C51D N2D Ru2D 124.3(13) . .
C3D C1D C2D 119.2(17) . .
C4D C2D C1D 121.5(17) . .
C5D C3D C1D 120.6(16) . .
C2D C4D C6D 120.5(17) . .
C3D C5D C6D 119.4(15) . .
C3D C5D C7D 120.0(15) . .
C6D C5D C7D 120.6(14) . .
C8D C6D C4D 123.5(16) . .
C8D C6D C5D 118.1(15) . .
C4D C6D C5D 118.4(16) . .
O1D C7D C9D 127.3(14) . .
O1D C7D C5D 114.4(14) . .
C9D C7D C5D 118.3(14) . .
O3D C8D C10D 124.0(16) . .
O3D C8D C6D 113.4(15) . .
C10D C8D C6D 122.5(15) . .
C11D C9D C10D 122.4(15) . .
C11D C9D C7D 118.7(14) . .
C10D C9D C7D 118.9(14) . .
C8D C10D C9D 121.4(15) . .
C8D C10D C12D 121.7(15) . .
C9D C10D C12D 116.7(15) . .
O2D C11D C9D 128.1(14) . .
O2D C11D C13D 112.1(13) . .
C9D C11D C13D 119.6(14) . .
O4D C12D C10D 122.3(15) . .
O4D C12D C14D 116.6(15) . .
C10D C12D C14D 121.1(15) . .
C15D C13D C14D 118.1(15) . .
C15D C13D C11D 121.7(14) . .
C14D C13D C11D 120.1(15) . .
C16D C14D C13D 120.0(16) . .
C16D C14D C12D 120.3(16) . .
C13D C14D C12D 119.2(15) . .
C13D C15D C17D 121.9(16) . .
C18D C16D C14D 119.5(17) . .
C18D C17D C15D 118.6(17) . .
C17D C18D C16D 121.7(17) . .
C22D C20D C21D 116.6(18) . .
C22D C20D C19D 119.5(18) . .
C21D C20D C19D 123.9(19) . .
C22D C20D Ru1D 69.7(9) . .
C21D C20D Ru1D 69.6(9) . .
C19D C20D Ru1D 130.0(12) . .
C23D C21D C20D 122.3(19) . .
C23D C21D Ru1D 70.6(9) . .
C20D C21D Ru1D 73.2(10) . .
C20D C22D C24D 118.9(17) . .
C20D C22D Ru1D 72.1(10) . .
C24D C22D Ru1D 69.9(9) . .
C25D C23D C21D 123.8(18) . .
C25D C23D Ru1D 73.3(10) . .
C21D C23D Ru1D 71.5(9) . .
C25D C24D C22D 124.0(18) . .
C25D C24D Ru1D 72.5(10) . .
C22D C24D Ru1D 71.7(10) . .
C23D C25D C24D 114.4(17) . .
C23D C25D C26D 121.2(17) . .
C24D C25D C26D 124.4(17) . .
C23D C25D Ru1D 69.8(10) . .
C24D C25D Ru1D 69.4(10) . .
C26D C25D Ru1D 129.3(11) . .
C25D C26D C28D 114.6(15) . .
C25D C26D C27D 110.6(14) . .
C28D C26D C27D 114.6(17) . .
C31D C30D C32D 108(2) . .
C31D C30D C29D 123(2) . .
C32D C30D C29D 129(2) . .
C31D C30D Ru2D 67.8(11) . .
C32D C30D Ru2D 68.6(12) . .
C29D C30D Ru2D 127.5(14) . .
C30D C31D C33D 132(2) . .
C30D C31D Ru2D 74.4(12) . .
C33D C31D Ru2D 75.0(12) . .
C34D C32D C30D 124(2) . .
C34D C32D Ru2D 65.3(12) . .
C30D C32D Ru2D 74.1(12) . .
C35D C33D C31D 114(2) . .
C35D C33D Ru2D 71.2(14) . .
C31D C33D Ru2D 67.4(12) . .
C35D C34D C32D 122(3) . .
C35D C34D Ru2D 79.2(15) . .
C32D C34D Ru2D 76.2(13) . .
C34D C35D C33D 118(3) . .
C34D C35D C36D 111(3) . .
C33D C35D C36D 130(3) . .
C34D C35D Ru2D 62.9(14) . .
C33D C35D Ru2D 72.3(14) . .
C36D C35D Ru2D 124.0(19) . .
C37D C36D C35D 113(3) . .
C37D C36D C38D 112(3) . .
C35D C36D C38D 114(3) . .
C41D C39D N1D 130(3) . .
N1D C40D C42D 125(2) . .
C39D C41D C43D 114(3) . .
C43D C42D C40D 112(3) . .
C42D C43D C44D 111(3) . .
C42D C43D C41D 125(3) . .
C44D C43D C41D 123(3) . .
C45D C44D C43D 156(4) . .
C44D C45D C46D 163(4) . 2
C47D C46D C45D 164(4) . 2
C46D C47D C48D 168(3) . .
C50D C48D C47D 123(2) . .
C50D C48D C49D 121.8(7) . .
C47D C48D C49D 115(2) . .
C51D C49D C48D 118.2(7) . .
C48D C50D C52D 118.6(7) . .
N2D C51D C49D 124.0(8) . .
N2D C52D C50D 123.8(8) . .
O1E S1E O3E 116.5(11) . .
O1E S1E O2E 115.0(10) . .
O3E S1E O2E 114.8(11) . .
O1E S1E C1E 102.9(14) . .
O3E S1E C1E 109.6(14) . .
O2E S1E C1E 94.7(14) . .
F3E C1E F2E 106.6(12) . .
F3E C1E F1E 107.0(12) . .
F2E C1E F1E 106.9(12) . .
F3E C1E S1E 109.9(16) . .
F2E C1E S1E 113.0(16) . .
F1E C1E S1E 113.1(17) . .
O3F S1F O1F 115.8(9) . .
O3F S1F O2F 117.9(8) . .
O1F S1F O2F 114.0(9) . .
O3F S1F C1F 101.8(11) . .
O1F S1F C1F 101.6(11) . .
O2F S1F C1F 102.1(11) . .
F2F C1F F1F 104(2) . .
F2F C1F F3F 101(2) . .
F1F C1F F3F 100.6(19) . .
F2F C1F S1F 121(2) . .
F1F C1F S1F 114.7(17) . .
F3F C1F S1F 112.3(17) . .
O2G S1G O3G 112.9(11) . .
O2G S1G O1G 117.5(8) . .
O3G S1G O1G 114.8(8) . .
O2G S1G C1G 107.3(10) . .
O3G S1G C1G 102.9(9) . .
O1G S1G C1G 99.0(8) . .
F2G C1G F1G 109.2(18) . .
F2G C1G F3G 106.9(15) . .
F1G C1G F3G 103.7(13) . .
F2G C1G S1G 115.5(13) . .
F1G C1G S1G 112.9(12) . .
F3G C1G S1G 107.9(11) . .
O2H S1H O3H 115.6(12) . .
O2H S1H O1H 117.1(11) . .
O3H S1H O1H 106.0(9) . .
O2H S1H C1H 111.7(10) . .
O3H S1H C1H 103.4(11) . .
O1H S1H C1H 101.3(11) . .
F2H C1H F1H 108.7(17) . .
F2H C1H F3H 109.2(19) . .
F1H C1H F3H 104.8(17) . .
F2H C1H S1H 119.1(16) . .
F1H C1H S1H 112.1(13) . .
F3H C1H S1H 101.7(11) . .
O1I S1I O3I 114.7(8) . .
O1I S1I O2I 115.3(7) . .
O3I S1I O2I 115.2(8) . .
O1I S1I C1I 104.3(8) . .
O3I S1I C1I 102.2(9) . .
O2I S1I C1I 102.5(9) . .
F2I C1I F1I 107.8(16) . .
F2I C1I F3I 106.4(17) . .
F1I C1I F3I 104.0(15) . .
F2I C1I S1I 114.2(13) . .
F1I C1I S1I 113.0(14) . .
F3I C1I S1I 110.7(13) . .
O1J S1J O3J 114.7(11) . .
O1J S1J O2J 115.0(13) . .
O3J S1J O2J 119.1(14) . .
O1J S1J C1J 105.1(12) . .
O3J S1J C1J 103.7(12) . .
O2J S1J C1J 95.2(14) . .
F2J C1J F3J 111(2) . .
F2J C1J F1J 95(2) . .
F3J C1J F1J 100(2) . .
F2J C1J S1J 117.0(19) . .
F3J C1J S1J 120(2) . .
F1J C1J S1J 110(2) . .
O3K S1K O1K 119.9(12) . .
O3K S1K O2K 113.5(13) . .
O1K S1K O2K 106.8(12) . .
O3K S1K C1K 106.1(14) . .
O1K S1K C1K 109.2(11) . .
O2K S1K C1K 99.4(11) . .
F1K C1K F2K 102.4(10) . .
F1K C1K F3K 105.0(13) . .
F2K C1K F3K 106.3(12) . .
F1K C1K S1K 112.7(12) . .
F2K C1K S1K 128.4(15) . .
F3K C1K S1K 99.9(14) . .
O2L S1L O1L 116.1(9) . .
O2L S1L O3L 119.3(11) . .
O1L S1L O3L 115.7(10) . .
O2L S1L C1L 101.0(16) . .
O1L S1L C1L 102.7(16) . .
O3L S1L C1L 96.6(18) . .
F1L C1L F2L 101(3) . .
F1L C1L S1L 126(3) . .
F2L C1L S1L 125(3) . .
F1L C1L F3L 92(3) . .
F2L C1L F3L 90(3) . .
S1L C1L F3L 112(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1A O3A 1.960(14) .
Ru1A O4A 2.002(13) .
Ru1A C35A 2.14(2) .
Ru1A N1A 2.112(13) .
Ru1A C30A 2.14(2) .
Ru1A C31A 2.15(2) .
Ru1A C32A 2.135(19) .
Ru1A C33A 2.20(2) .
Ru1A C34A 2.25(2) .
Ru2A O1A 1.934(13) .
Ru2A C24A 2.07(3) .
Ru2A O2A 2.043(13) .
Ru2A N2A 2.113(16) 2
Ru2A C25A 2.20(3) .
Ru2A C21A 2.13(2) .
Ru2A C20A 2.14(3) .
Ru2A C23A 2.19(2) .
Ru2A C22A 2.23(3) .
O1A C7A 1.27(2) .
O2A C11A 1.35(2) .
O3A C8A 1.41(2) .
O4A C12A 1.26(2) .
N1A C40A 1.273(19) .
N1A C39A 1.321(19) .
N2A C52A 1.31(2) .
N2A C51A 1.32(2) .
N2A Ru2A 2.113(16) 2
C1A C2A 1.374(18) .
C1A C3A 1.38(3) .
C2A C4A 1.39(3) .
C3A C5A 1.45(3) .
C4A C6A 1.39(3) .
C5A C6A 1.35(3) .
C5A C7A 1.51(3) .
C6A C8A 1.46(3) .
C7A C9A 1.50(3) .
C8A C10A 1.35(2) .
C9A C11A 1.29(2) .
C9A C10A 1.466(10) .
C10A C12A 1.46(3) .
C11A C13A 1.45(3) .
C12A C14A 1.48(3) .
C13A C14A 1.38(3) .
C13A C15A 1.50(3) .
C14A C16A 1.37(3) .
C15A C17A 1.42(3) .
C16A C18A 1.30(3) .
C17A C18A 1.39(3) .
C19A C20A 1.54(4) .
C20A C21A 1.36(3) .
C20A C22A 1.33(4) .
C21A C23A 1.35(3) .
C22A C24A 1.45(3) .
C23A C25A 1.44(3) .
C24A C25A 1.460(10) .
C25A C26A 1.45(3) .
C26A C27A 1.68(3) .
C26A C28A 1.553(18) .
C29A C30A 1.550(17) .
C30A C31A 1.30(3) .
C30A C32A 1.53(3) .
C31A C33A 1.40(3) .
C32A C34A 1.39(3) .
C33A C35A 1.42(3) .
C34A C35A 1.41(3) .
C35A C36A 1.43(3) .
C36A C37A 1.52(3) .
C36A C38A 1.65(3) .
C39A C41A 1.38(2) .
C40A C42A 1.39(2) .
C41A C43A 1.39(2) .
C42A C43A 1.41(2) .
C43A C44A 1.44(2) .
C44A C45A 1.18(2) .
C45A C46A 1.36(2) .
C46A C47A 1.17(2) .
C47A C48A 1.47(2) .
C48A C49A 1.34(2) .
C48A C50A 1.43(2) .
C49A C51A 1.44(2) .
C50A C52A 1.34(2) .
Ru1B N1B 2.059(13) .
Ru1B O2B 2.023(10) .
Ru1B O1B 2.057(10) .
Ru1B C23B 2.148(17) .
Ru1B C21B 2.145(18) .
Ru1B C24B 2.176(16) .
Ru1B C22B 2.180(16) .
Ru1B C20B 2.223(19) .
Ru1B C25B 2.222(17) .
Ru2B N2B 1.963(17) 2_464
Ru2B O4B 2.026(11) .
Ru2B O3B 2.025(11) .
Ru2B C30B 2.11(2) .
Ru2B C35B 2.14(3) .
Ru2B C33B 2.14(2) .
Ru2B C32B 2.13(2) .
Ru2B C34B 2.20(3) .
Ru2B C31B 2.18(2) .
O1B C7B 1.264(16) .
O2B C11B 1.251(16) .
O3B C8B 1.304(16) .
O4B C12B 1.321(17) .
N1B C39B 1.371(18) .
N1B C40B 1.320(17) .
N2B C52B 1.32(2) .
N2B C51B 1.35(2) .
N2B Ru2B 1.963(17) 2_464
C1B C3B 1.385(19) .
C1B C2B 1.39(2) .
C2B C4B 1.37(2) .
C3B C5B 1.48(2) .
C4B C6B 1.362(19) .
C5B C7B 1.427(19) .
C5B C6B 1.424(19) .
C6B C8B 1.50(2) .
C7B C9B 1.407(19) .
C8B C10B 1.38(2) .
C9B C10B 1.490(19) .
C9B C11B 1.50(2) .
C10B C12B 1.41(2) .
C11B C13B 1.39(2) .
C12B C14B 1.46(2) .
C13B C15B 1.40(2) .
C13B C14B 1.45(2) .
C14B C16B 1.44(2) .
C15B C17B 1.44(2) .
C16B C18B 1.35(2) .
C17B C18B 1.43(2) .
C19B C20B 1.44(2) .
C20B C21B 1.38(2) .
C20B C22B 1.46(2) .
C21B C23B 1.41(2) .
C22B C24B 1.43(2) .
C23B C25B 1.32(2) .
C24B C25B 1.45(2) .
C25B C26B 1.54(3) .
C26B C27B 1.59(3) .
C26B C28B 1.55(3) .
C29B C30B 1.566(19) .
C30B C31B 1.42(3) .
C30B C32B 1.49(3) .
C31B C33B 1.28(3) .
C32B C34B 1.30(3) .
C33B C35B 1.42(4) .
C34B C35B 1.22(3) .
C35B C36B 1.56(4) .
C36B C37B 1.60(4) .
C36B C38B 1.612(18) .
C39B C41B 1.43(2) .
C40B C42B 1.39(2) .
C41B C43B 1.41(2) .
C42B C43B 1.36(2) .
C43B C44B 1.45(3) .
C44B C45B 1.16(2) .
C45B C46B 1.43(3) .
C46B C47B 1.15(3) .
C47B C48B 1.44(3) .
C48B C49B 1.36(2) .
C48B C50B 1.46(3) .
C49B C51B 1.45(2) .
C50B C52B 1.35(2) .
Ru1C O1C 2.044(9) .
Ru1C O2C 2.055(9) .
Ru1C N2C 2.105(12) 2_466
Ru1C C21C 2.182(15) .
Ru1C C20C 2.147(16) .
Ru1C C24C 2.182(15) .
Ru1C C23C 2.164(15) .
Ru1C C22C 2.173(15) .
Ru1C C25C 2.246(15) .
Ru2C O4C 2.035(10) .
Ru2C O3C 2.056(9) .
Ru2C N1C 2.067(12) .
Ru2C C33C 2.168(15) .
Ru2C C31C 2.178(15) .
Ru2C C30C 2.191(16) .
Ru2C C34C 2.193(16) .
Ru2C C32C 2.206(16) .
Ru2C C35C 2.221(17) .
O1C C7C 1.248(15) .
O2C C11C 1.305(16) .
O3C C8C 1.260(15) .
O4C C12C 1.274(15) .
N1C C40C 1.333(16) .
N1C C39C 1.351(17) .
N2C C51C 1.311(17) .
N2C C52C 1.314(17) .
N2C Ru1C 2.105(12) 2_466
C1C C2C 1.36(2) .
C1C C3C 1.35(2) .
C2C C4C 1.41(2) .
C3C C5C 1.380(19) .
C4C C6C 1.391(19) .
C5C C6C 1.359(19) .
C5C C7C 1.501(19) .
C6C C8C 1.491(19) .
C7C C9C 1.440(19) .
C8C C10C 1.443(19) .
C9C C11C 1.386(19) .
C9C C10C 1.470(19) .
C10C C12C 1.403(18) .
C11C C13C 1.432(19) .
C12C C14C 1.482(19) .
C13C C14C 1.406(19) .
C13C C15C 1.428(19) .
C14C C16C 1.389(19) .
C15C C17C 1.34(2) .
C16C C18C 1.38(2) .
C17C C18C 1.34(2) .
C19C C20C 1.49(2) .
C20C C22C 1.37(2) .
C20C C21C 1.45(2) .
C21C C23C 1.41(2) .
C22C C24C 1.43(2) .
C23C C25C 1.43(2) .
C24C C25C 1.45(2) .
C25C C26C 1.53(2) .
C26C C28C 1.55(2) .
C26C C27C 1.52(2) .
C29C C30C 1.48(2) .
C30C C31C 1.39(2) .
C30C C32C 1.43(2) .
C31C C33C 1.424(19) .
C32C C34C 1.46(2) .
C33C C35C 1.33(2) .
C34C C35C 1.45(2) .
C35C C36C 1.49(2) .
C36C C37C 1.51(2) .
C36C C38C 1.47(2) .
C39C C41C 1.327(19) .
C40C C42C 1.336(18) .
C41C C43C 1.356(19) .
C42C C43C 1.409(19) .
C43C C44C 1.47(2) .
C44C C45C 1.181(19) .
C45C C46C 1.35(2) .
C46C C47C 1.207(19) .
C47C C48C 1.45(2) .
C48C C49C 1.329(19) .
C48C C50C 1.37(2) .
C49C C51C 1.40(2) .
C50C C52C 1.37(2) .
Ru1D O1D 1.996(10) .
Ru1D O2D 2.025(9) .
Ru1D N1D 2.086(16) .
Ru1D C23D 2.152(16) .
Ru1D C21D 2.164(15) .
Ru1D C24D 2.156(17) .
Ru1D C22D 2.179(16) .
Ru1D C25D 2.196(17) .
Ru1D C20D 2.211(16) .
Ru2D N2D 1.946(15) .
Ru2D C34D 2.01(2) .
Ru2D O4D 1.996(12) .
Ru2D O3D 2.054(11) .
Ru2D C31D 2.129(19) .
Ru2D C32D 2.14(2) .
Ru2D C35D 2.21(3) .
Ru2D C30D 2.22(2) .
Ru2D C33D 2.23(2) .
O1D C7D 1.233(15) .
O2D C11D 1.288(16) .
O3D C8D 1.281(17) .
O4D C12D 1.311(17) .
N1D C40D 1.34(2) .
N1D C39D 1.34(2) .
N2D C52D 1.381(9) .
N2D C51D 1.381(10) .
C1D C3D 1.40(2) .
C1D C2D 1.39(2) .
C2D C4D 1.34(2) .
C3D C5D 1.340(19) .
C4D C6D 1.39(2) .
C5D C6D 1.46(2) .
C5D C7D 1.50(2) .
C6D C8D 1.43(2) .
C7D C9D 1.47(2) .
C8D C10D 1.41(2) .
C9D C11D 1.36(2) .
C9D C10D 1.45(2) .
C10D C12D 1.49(2) .
C11D C13D 1.49(2) .
C12D C14D 1.43(2) .
C13D C15D 1.40(2) .
C13D C14D 1.41(2) .
C14D C16D 1.37(2) .
C15D C17D 1.34(2) .
C16D C18D 1.36(2) .
C17D C18D 1.40(2) .
C19D C20D 1.49(2) .
C20D C22D 1.43(2) .
C20D C21D 1.40(2) .
C21D C23D 1.40(2) .
C22D C24D 1.43(2) .
C23D C25D 1.38(2) .
C24D C25D 1.42(2) .
C25D C26D 1.47(2) .
C26D C28D 1.50(2) .
C26D C27D 1.54(2) .
C29D C30D 1.562(18) .
C30D C31D 1.409(15) .
C30D C32D 1.398(15) .
C31D C33D 1.408(15) .
C32D C34D 1.375(15) .
C33D C35D 1.391(15) .
C34D C35D 1.384(15) .
C35D C36D 1.43(3) .
C36D C37D 1.37(3) .
C36D C38D 1.55(3) .
C39D C41D 1.25(2) .
C40D C42D 1.37(3) .
C41D C43D 1.35(3) .
C42D C43D 1.38(3) .
C43D C44D 1.32(3) .
C44D C45D 1.308(10) .
C45D C46D 1.32(3) 2
C46D C47D 1.306(10) .
C46D C45D 1.32(3) 2
C47D C48D 1.47(3) .
C48D C50D 1.335(8) .
C48D C49D 1.348(8) .
C49D C51D 1.349(9) .
C50D C52D 1.351(9) .
S1E O1E 1.494(16) .
S1E O3E 1.498(17) .
S1E O2E 1.499(16) .
S1E C1E 1.702(10) .
F1E C1E 1.474(10) .
F2E C1E 1.475(10) .
F3E C1E 1.471(10) .
S1F O3F 1.404(13) .
S1F O1F 1.441(13) .
S1F O2F 1.487(13) .
S1F C1F 1.72(3) .
F1F C1F 1.42(2) .
F2F C1F 1.29(2) .
F3F C1F 1.46(3) .
S1G O2G 1.418(11) .
S1G O3G 1.480(11) .
S1G O1G 1.457(10) .
S1G C1G 1.779(14) .
F1G C1G 1.339(18) .
F2G C1G 1.204(17) .
F3G C1G 1.435(18) .
S1H O2H 1.401(13) .
S1H O3H 1.538(14) .
S1H O1H 1.534(14) .
S1H C1H 1.748(9) .
F1H C1H 1.38(2) .
F2H C1H 1.210(19) .
F3H C1H 1.50(2) .
S1I O1I 1.428(11) .
S1I O3I 1.448(13) .
S1I O2I 1.453(12) .
S1I C1I 1.82(2) .
F1I C1I 1.321(19) .
F2I C1I 1.304(19) .
F3I C1I 1.36(2) .
S1J O1J 1.437(15) .
S1J O3J 1.421(16) .
S1J O2J 1.46(2) .
S1J C1J 1.73(2) .
F1J C1J 1.40(3) .
F2J C1J 1.23(2) .
F3J C1J 1.27(3) .
S1K O3K 1.334(15) .
S1K O1K 1.426(15) .
S1K O2K 1.461(17) .
S1K C1K 1.656(10) .
F1K C1K 1.420(10) .
F2K C1K 1.418(10) .
F3K C1K 1.448(10) .
S1L O2L 1.398(13) .
S1L O1L 1.412(12) .
S1L O3L 1.404(14) .
S1L C1L 1.54(4) .
F1L C1L 1.31(3) .
F2L C1L 1.31(3) .
F3L C1L 1.51(4) .
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 0.000 -0.012 0.000 1985 323 ' '
2 0.142 -0.003 0.475 21 3 ' '
3 0.165 0.123 0.452 29 3 ' '
4 0.500 0.500 0.500 811 141 ' '
5 0.200 0.209 0.678 9 0 ' '
6 0.385 0.727 0.908 26 4 ' '
7 0.615 0.273 0.092 26 4 ' '
8 0.838 0.883 0.548 30 3 ' '
9 0.800 0.791 0.322 9 0 ' '
10 0.855 0.007 0.521 20 2 ' '
