#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/08/4100884.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_4100884
loop_
_publ_author_name
'Fairchild, Robert M.'
'Holman, K. Travis'
_publ_section_title
;
 Selective anion encapsulation by a metalated cryptophane with a
 pi-acidic interior.
;
_journal_issue                   47
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16364
_journal_page_last               16365
_journal_paper_doi               10.1021/ja055560i
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C71 H99.5 F9 N1.5 O20 Ru3 S3'
_chemical_formula_weight         1864.41
_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                 105.040(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.672(3)
_cell_length_b                   31.875(6)
_cell_length_c                   16.470(3)
_cell_measurement_reflns_used    981
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.86
_cell_volume                     8453(3)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics
'X-SEED, L.Barbour (1999); http://x-seed.net/'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SMART 1000 platform CCD, Bruker'
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            60789
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.7948
_exptl_absorpt_correction_T_min  0.7680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1990)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3828
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.476
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         14873
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      4.190
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0778
_refine_ls_shift/su_max          1.309
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1157P)²+59.0694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2145
_refine_ls_wR_factor_ref         0.2286
_reflns_number_gt                11353
_reflns_number_total             14873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja055560isi20050815_120220.cif
_cod_data_source_block           c:\travis\xray\crypto~1\04137\04137
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C71 H99.50 F9 N1.50 O20 Ru3 S3'
_cod_database_code               4100884
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.49508(17) 0.09122(7) 0.82466(14) 0.0362(7) Uani 1 1 d . . .
Ru2 Ru 0.70201(14) 0.15624(7) 0.54888(14) 0.0307(7) Uani 1 1 d . B .
Ru3 Ru 0.28327(14) 0.15196(7) 0.43903(14) 0.0308(7) Uani 1 1 d . B .
O1A O 0.4186(14) -0.0060(6) 0.7786(14) 0.043(5) Uani 1 1 d . . .
O2A O 0.5799(14) -0.0044(7) 0.8202(16) 0.050(6) Uani 1 1 d . . .
C1A C 0.4518(18) 0.0987(8) 0.6871(16) 0.030(6) Uani 1 1 d . A .
C2A C 0.4100(18) 0.0633(8) 0.7127(17) 0.033(6) Uani 1 1 d . A .
H2A H 0.3511 0.0633 0.7003 0.039 Uiso 1 1 calc R . .
C3A C 0.4544(18) 0.0289(8) 0.7556(18) 0.033(6) Uani 1 1 d . A .
C4A C 0.5417(19) 0.0298(9) 0.7783(17) 0.034(6) Uani 1 1 d . A .
C5A C 0.5832(19) 0.0651(9) 0.7575(18) 0.036(6) Uani 1 1 d . A .
H5A H 0.6421 0.0663 0.7758 0.043 Uiso 1 1 calc R . .
C6A C 0.5391(17) 0.0990(8) 0.7099(16) 0.028(6) Uani 1 1 d . A .
C7A C 0.5896(18) 0.1348(9) 0.6871(17) 0.032(6) Uani 1 1 d . . .
H7A1 H 0.5563 0.1609 0.6786 0.038 Uiso 1 1 calc R B .
H7A2 H 0.6401 0.1396 0.7334 0.038 Uiso 1 1 calc R . .
C8A C 0.330(3) -0.0099(14) 0.747(4) 0.10(2) Uani 1 1 d . A 1
H8A1 H 0.3103 0.0027 0.6905 0.119 Uiso 1 1 calc R A 1
H8A2 H 0.3007 0.0031 0.7856 0.119 Uiso 1 1 calc R A 1
C9A C 0.320(4) -0.0613(18) 0.744(4) 0.038(14) Uani 0.50 1 d P . .
H9A1 H 0.3439 -0.0706 0.8028 0.046 Uiso 0.50 1 calc PR A 1
H9A2 H 0.2593 -0.0662 0.7328 0.046 Uiso 0.50 1 calc PR A 1
C10A C 0.669(3) -0.0056(18) 0.837(5) 0.14(3) Uani 1 1 d . . 1
H10A H 0.6956 0.0068 0.8927 0.163 Uiso 1 1 calc R . 1
H10B H 0.6884 0.0090 0.7931 0.163 Uiso 1 1 calc R . 1
C11A C 0.471(2) 0.0898(11) 0.947(3) 0.06(2) Uani 0.50 1 d PGU B 2
C12A C 0.558(2) 0.0942(11) 0.959(3) 0.040(14) Uani 0.50 1 d PGU B 2
C13A C 0.5733(18) 0.1324(11) 0.921(2) 0.025(11) Uani 0.50 1 d PGU B 2
C14A C 0.495(2) 0.1516(9) 0.885(2) 0.007(9) Uani 0.50 1 d PGU B 2
C15A C 0.4323(17) 0.1253(12) 0.901(3) 0.033(14) Uani 0.50 1 d PGU B 2
C16A C 0.418(4) 0.0539(17) 0.972(5) 0.10(3) Uani 0.50 1 d PGU B 2
H16A H 0.3747 0.0661 0.9942 0.147 Uiso 0.50 1 calc PR B 2
H16B H 0.4543 0.0360 1.0144 0.147 Uiso 0.50 1 calc PR B 2
H16C H 0.3930 0.0370 0.9218 0.147 Uiso 0.50 1 calc PR B 2
C17A C 0.633(6) 0.067(3) 1.011(5) 0.07(3) Uani 0.50 1 d P B 2
H17A H 0.6807 0.0704 0.9874 0.112 Uiso 0.50 1 calc PR B 2
H17B H 0.6164 0.0372 1.0071 0.112 Uiso 0.50 1 calc PR B 2
H17C H 0.6476 0.0757 1.0697 0.112 Uiso 0.50 1 calc PR B 2
C18A C 0.655(5) 0.153(3) 0.916(7) 0.07(3) Uani 0.50 1 d P B 2
H18A H 0.6765 0.1708 0.9657 0.103 Uiso 0.50 1 calc PR B 2
H18B H 0.6447 0.1707 0.8653 0.103 Uiso 0.50 1 calc PR B 2
H18C H 0.6958 0.1315 0.9131 0.103 Uiso 0.50 1 calc PR B 2
C19A C 0.505(7) 0.196(4) 0.846(9) 0.04(3) Uani 0.50 1 d P B 2
H19A H 0.4673 0.1972 0.7895 0.062 Uiso 0.50 1 calc PR B 2
H19B H 0.5622 0.1993 0.8431 0.062 Uiso 0.50 1 calc PR B 2
H19C H 0.4906 0.2176 0.8815 0.062 Uiso 0.50 1 calc PR B 2
C20A C 0.341(5) 0.130(3) 0.885(7) 0.07(3) Uani 0.50 1 d P B 2
H20A H 0.3286 0.1472 0.9304 0.102 Uiso 0.50 1 calc PR B 2
H20B H 0.3147 0.1027 0.8839 0.102 Uiso 0.50 1 calc PR B 2
H20C H 0.3186 0.1445 0.8313 0.102 Uiso 0.50 1 calc PR B 2
C21A C 0.4127(6) 0.0909(3) 0.9268(4) 0.08(2) Uani 0.50 1 d PGU B 1
C22A C 0.4997(6) 0.0889(3) 0.9629(4) 0.036(15) Uani 0.50 1 d PGU B 1
C23A C 0.5364(6) 0.1248(3) 0.9364(3) 0.07(2) Uani 0.50 1 d PGU B 1
C24A C 0.4720(5) 0.1491(3) 0.8840(3) 0.08(3) Uani 0.50 1 d PGU B 1
C25A C 0.3955(5) 0.1281(3) 0.8781(4) 0.07(2) Uani 0.50 1 d PGU B 1
C26A C 0.3530(6) 0.0659(3) 0.9332(5) 0.08(2) Uani 0.50 1 d PGU B 1
H26A H 0.3138 0.0624 0.8778 0.116 Uiso 0.50 1 calc PR B 1
H26B H 0.3239 0.0779 0.9724 0.116 Uiso 0.50 1 calc PR B 1
H26C H 0.3762 0.0385 0.9541 0.116 Uiso 0.50 1 calc PR B 1
C27A C 0.554(8) 0.055(3) 1.020(7) 0.09(3) Uani 0.50 1 d PU B 1
H27A H 0.6088 0.0666 1.0471 0.139 Uiso 0.50 1 calc PR B 1
H27B H 0.5612 0.0307 0.9852 0.139 Uiso 0.50 1 calc PR B 1
H27C H 0.5270 0.0456 1.0627 0.139 Uiso 0.50 1 calc PR B 1
C28A C 0.640(7) 0.135(3) 0.964(8) 0.09(3) Uani 0.50 1 d P B 1
H28A H 0.6546 0.1508 0.9195 0.130 Uiso 0.50 1 calc PR B 1
H28B H 0.6705 0.1083 0.9729 0.130 Uiso 0.50 1 calc PR B 1
H28C H 0.6538 0.1512 1.0164 0.130 Uiso 0.50 1 calc PR B 1
C29A C 0.472(7) 0.190(4) 0.840(10) 0.04(3) Uani 0.50 1 d P B 1
H29A H 0.5009 0.2110 0.8809 0.067 Uiso 0.50 1 calc PR B 1
H29B H 0.4152 0.1989 0.8152 0.067 Uiso 0.50 1 calc PR B 1
H29C H 0.5016 0.1867 0.7962 0.067 Uiso 0.50 1 calc PR B 1
C30A C 0.331(6) 0.151(4) 0.834(7) 0.07(3) Uani 0.50 1 d P B 1
H30A H 0.3484 0.1682 0.7931 0.111 Uiso 0.50 1 calc PR B 1
H30B H 0.3095 0.1684 0.8722 0.111 Uiso 0.50 1 calc PR B 1
H30C H 0.2867 0.1315 0.8041 0.111 Uiso 0.50 1 calc PR B 1
O1B O 0.7767(13) 0.0599(6) 0.5471(13) 0.043(5) Uani 1 1 d . . .
O2B O 0.6956(5) 0.0843(3) 0.3978(5) 0.044(5) Uani 1 1 d G B .
C1B C 0.6136(3) 0.12370(18) 0.6075(4) 0.032(6) Uani 1 1 d G B .
C2B C 0.6850(4) 0.0975(2) 0.6149(5) 0.033(6) Uani 1 1 d G . .
H2B H 0.7160 0.0887 0.6691 0.039 Uiso 1 1 calc R B .
C3B C 0.7102(17) 0.0846(8) 0.5438(18) 0.032(6) Uani 1 1 d . B .
C4B C 0.6667(18) 0.0987(9) 0.4626(17) 0.035(6) Uani 1 1 d . . .
C5B C 0.5990(4) 0.1259(2) 0.4547(4) 0.033(6) Uani 1 1 d G B .
H5B H 0.5718 0.1364 0.4006 0.039 Uiso 1 1 calc R . .
C6B C 0.5693(17) 0.1384(8) 0.5258(17) 0.030(6) Uani 1 1 d . . .
C7B C 0.4920(17) 0.1652(9) 0.5097(17) 0.032(6) Uani 1 1 d . B .
H7B1 H 0.4912 0.1853 0.4636 0.038 Uiso 1 1 calc R . .
H7B2 H 0.4915 0.1814 0.5608 0.038 Uiso 1 1 calc R . .
C8B C 0.821(3) 0.0433(15) 0.628(2) 0.076(14) Uani 1 1 d . C 1
H8B1 H 0.7820 0.0343 0.6607 0.091 Uiso 1 1 calc R C 1
H8B2 H 0.8602 0.0641 0.6604 0.091 Uiso 1 1 calc R C 1
C9B C 0.867(4) 0.0058(19) 0.603(5) 0.045(16) Uani 0.50 1 d P . .
H9B1 H 0.9004 -0.0060 0.6564 0.054 Uiso 0.50 1 calc PR C 1
H9B2 H 0.9064 0.0178 0.5739 0.054 Uiso 0.50 1 calc PR C 1
C10B C 0.648(3) 0.0955(18) 0.314(2) 0.080(15) Uani 1 1 d . . .
H10C H 0.6600 0.1246 0.2998 0.096 Uiso 1 1 calc R B .
H10D H 0.5874 0.0927 0.3084 0.096 Uiso 1 1 calc R . .
C11B C 0.821(2) 0.1831(13) 0.616(3) 0.067(12) Uani 1 1 d . . .
C12B C 0.813(2) 0.1848(12) 0.526(3) 0.066(12) Uani 1 1 d . B .
C13B C 0.7411(4) 0.2110(2) 0.4905(5) 0.048(8) Uani 1 1 d G . .
C14B C 0.7096(4) 0.2242(2) 0.5565(5) 0.054(9) Uani 1 1 d G B .
C15B C 0.7566(4) 0.2080(2) 0.6325(5) 0.061(10) Uani 1 1 d G B .
C16B C 0.8914(3) 0.1586(3) 0.6749(6) 0.13(3) Uani 1 1 d G B .
H1 H 0.9372 0.1777 0.6998 0.201 Uiso 1 1 calc R . .
H2 H 0.9112 0.1367 0.6431 0.201 Uiso 1 1 calc R . .
H3 H 0.8709 0.1457 0.7196 0.201 Uiso 1 1 calc R . .
C17B C 0.865(3) 0.1647(17) 0.477(5) 0.12(2) Uani 1 1 d . . .
H4 H 0.8324 0.1591 0.4200 0.177 Uiso 1 1 calc R B .
H5 H 0.8874 0.1382 0.5046 0.177 Uiso 1 1 calc R . .
H6 H 0.9117 0.1834 0.4758 0.177 Uiso 1 1 calc R . .
C18B C 0.7079(5) 0.2241(3) 0.3985(5) 0.084(14) Uani 1 1 d G B .
H7 H 0.6472 0.2260 0.3847 0.127 Uiso 1 1 calc R . .
H8 H 0.7242 0.2032 0.3622 0.127 Uiso 1 1 calc R . .
H9 H 0.7311 0.2515 0.3898 0.127 Uiso 1 1 calc R . .
C19B C 0.636(3) 0.2535(13) 0.552(4) 0.089(16) Uani 1 1 d . . .
H10 H 0.6567 0.2824 0.5629 0.134 Uiso 1 1 calc R B .
H11 H 0.6075 0.2452 0.5942 0.134 Uiso 1 1 calc R . .
H12 H 0.5980 0.2519 0.4958 0.134 Uiso 1 1 calc R . .
C20B C 0.748(4) 0.2144(17) 0.720(3) 0.11(2) Uani 1 1 d . . .
H13 H 0.7871 0.2361 0.7478 0.161 Uiso 1 1 calc R B .
H14 H 0.7604 0.1880 0.7512 0.161 Uiso 1 1 calc R . .
H15 H 0.6912 0.2232 0.7173 0.161 Uiso 1 1 calc R . .
O1C O 0.2963(14) 0.0814(7) 0.2927(13) 0.047(5) Uani 1 1 d . B .
O2C O 0.2178(14) 0.0534(7) 0.3978(15) 0.050(6) Uani 1 1 d . . .
C1C C 0.4166(4) 0.13705(18) 0.4860(3) 0.030(6) Uani 1 1 d G . .
C2C C 0.3890(4) 0.1246(2) 0.3987(3) 0.033(6) Uani 1 1 d G B .
H2C H 0.4146 0.1363 0.3586 0.040 Uiso 1 1 calc R . .
C3C C 0.3247(19) 0.0953(9) 0.3733(19) 0.037(7) Uani 1 1 d . . .
C4C C 0.2812(18) 0.0801(8) 0.4305(18) 0.033(6) Uani 1 1 d . B .
C5C C 0.3061(18) 0.0938(8) 0.5151(18) 0.034(6) Uani 1 1 d . . .
H5C H 0.2759 0.0843 0.5532 0.041 Uiso 1 1 calc R B .
C6C C 0.3750(3) 0.12137(17) 0.5452(4) 0.029(6) Uani 1 1 d G B .
C7C C 0.3962(4) 0.13312(17) 0.6357(4) 0.034(6) Uani 1 1 d G . .
H7C1 H 0.3448 0.1361 0.6547 0.040 Uiso 1 1 calc R B .
H7C2 H 0.4258 0.1603 0.6440 0.040 Uiso 1 1 calc R . .
C8C C 0.344(3) 0.0928(15) 0.235(2) 0.068(12) Uani 1 1 d . . .
H8C1 H 0.4043 0.0909 0.2610 0.082 Uiso 1 1 calc R B .
H8C2 H 0.3301 0.1215 0.2123 0.082 Uiso 1 1 calc R . .
C9C C 0.314(4) 0.0585(18) 0.164(3) 0.037(13) Uani 0.50 1 d P . .
H9C1 H 0.3331 0.0693 0.1159 0.044 Uiso 0.50 1 calc PR . .
H9C2 H 0.2530 0.0611 0.1475 0.044 Uiso 0.50 1 calc PR . .
C10C C 0.175(3) 0.0354(16) 0.455(3) 0.081(14) Uani 1 1 d . . .
H10E H 0.1326 0.0545 0.4660 0.097 Uiso 1 1 calc R . .
H10F H 0.2141 0.0269 0.5086 0.097 Uiso 1 1 calc R . .
C11C C 0.1701(4) 0.1770(3) 0.3580(4) 0.066(11) Uani 1 1 d G . .
C12C C 0.1632(4) 0.1762(3) 0.4446(5) 0.062(11) Uani 1 1 d G B .
C13C C 0.2272(4) 0.2039(2) 0.4928(4) 0.053(9) Uani 1 1 d G . .
C14C C 0.2724(4) 0.2207(2) 0.4415(4) 0.047(8) Uani 1 1 d G B .
C15C C 0.2376(4) 0.2055(3) 0.3564(4) 0.052(9) Uani 1 1 d G B .
C16C C 0.1159(4) 0.1567(3) 0.2830(5) 0.11(2) Uani 1 1 d G B .
H16D H 0.0717 0.1762 0.2555 0.169 Uiso 1 1 calc R . .
H16E H 0.0913 0.1314 0.3000 0.169 Uiso 1 1 calc R . .
H16F H 0.1488 0.1492 0.2438 0.169 Uiso 1 1 calc R . .
C17C C 0.0940(3) 0.1536(3) 0.4691(6) 0.12(3) Uani 1 1 d G . .
H17D H 0.1106 0.1475 0.5295 0.187 Uiso 1 1 calc R B .
H17E H 0.0822 0.1272 0.4376 0.187 Uiso 1 1 calc R . .
H17F H 0.0442 0.1712 0.4562 0.187 Uiso 1 1 calc R . .
C19C C 0.343(3) 0.2509(12) 0.471(3) 0.079(13) Uani 1 1 d . . .
H19D H 0.3209 0.2795 0.4689 0.119 Uiso 1 1 calc R B .
H19E H 0.3802 0.2489 0.4337 0.119 Uiso 1 1 calc R . .
H19F H 0.3733 0.2439 0.5284 0.119 Uiso 1 1 calc R . .
C20C C 0.268(4) 0.2199(16) 0.284(3) 0.096(17) Uani 1 1 d . . .
H20D H 0.2507 0.1997 0.2374 0.144 Uiso 1 1 calc R B .
H20E H 0.3285 0.2219 0.3003 0.144 Uiso 1 1 calc R . .
H20F H 0.2441 0.2474 0.2650 0.144 Uiso 1 1 calc R . .
C21C C 0.237(3) 0.2116(16) 0.585(3) 0.089(15) Uani 1 1 d . B .
H21A H 0.2938 0.2209 0.6111 0.133 Uiso 1 1 calc R . .
H21B H 0.2259 0.1855 0.6117 0.133 Uiso 1 1 calc R . .
H21C H 0.1976 0.2332 0.5919 0.133 Uiso 1 1 calc R . .
S1D S 0.491(4) 0.0032(14) 0.552(3) 0.111(14) Uani 0.44 1 d PU . 1
C1D C 0.4726(5) -0.00874(19) 0.4375(6) 0.050(19) Uani 0.67 1 d PG B 2
O1D O 0.4083(5) -0.00090(17) 0.5400(6) 0.13(4) Uani 0.50 1 d PG B 1
O2D O 0.5400(5) -0.02306(17) 0.6003(6) 0.16(5) Uani 0.50 1 d PG B 1
O3D O 0.5051(4) 0.04587(16) 0.5778(5) 0.071(19) Uani 0.50 1 d PG B 1
F2D F 0.5127(6) -0.05399(18) 0.4651(7) 0.10(2) Uani 0.50 1 d PG B 2
F3D F 0.5193(5) 0.0272(2) 0.4035(5) 0.12(2) Uani 0.50 1 d PGU B 2
F1D F 0.4006(5) -0.0017(2) 0.4186(6) 0.13(3) Uani 0.50 1 d PG B 2
S1E S 0.8513(5) 0.0825(3) 0.8805(5) 0.120(13) Uani 0.50 1 d PGD B 1
F1E F 0.8456(5) 0.1547(3) 0.9177(5) 0.13(5) Uiso 0.25 1 d PGD B 1
F2E F 0.9587(4) 0.1318(4) 0.8742(6) 0.09(3) Uiso 0.25 1 d PGD B 1
F3E F 0.9633(5) 0.1118(4) 0.9967(6) 0.09(4) Uiso 0.25 1 d PGD B 1
O1E O 0.7844(4) 0.0951(3) 0.8082(5) 0.115(14) Uani 1 1 d GD B 1
O2E O 0.8999(5) 0.0431(3) 0.8711(6) 0.12(5) Uiso 0.30 1 d PGD B 1
O3E O 0.8033(5) 0.0699(3) 0.9497(5) 0.12(3) Uani 0.50 1 d PGD B 1
O4E O 0.9291(4) 0.0789(3) 0.8201(6) 0.14(9) Uiso 0.20 1 d PG . .
N1E N 0.8326(5) 0.0701(3) 0.8753(6) 0.005(14) Uiso 0.25 1 d PG B 2
C1E C 0.9119(5) 0.1084(4) 0.9201(6) 0.08(2) Uiso 0.50 1 d PGD B 1
S1F S 0.1330(4) 0.0652(3) 0.6642(6) 0.083(5) Uani 0.70 1 d PGD B 1
S2F S 0.1208(4) 0.0894(3) 0.6587(6) 0.13(5) Uiso 0.15 1 d PG B 2
F1F F 0.1465(5) 0.0964(3) 0.8171(6) 0.14(2) Uiso 0.60 1 d PGD B 1
F3F F 0.0179(5) 0.0836(4) 0.7430(7) 0.105(15) Uiso 0.60 1 d PGD B 1
F4F F 0.0433(5) 0.1143(3) 0.7721(7) 0.10(4) Uiso 0.20 1 d PG B 2
O1F O 0.1434(5) 0.0273(3) 0.7121(7) 0.14(3) Uani 0.70 1 d PGD B 1
O2F O 0.2085(4) 0.0860(2) 0.6623(5) 0.072(12) Uani 0.70 1 d PGD B 1
O3F O 0.0610(4) 0.0700(3) 0.5953(7) 0.11(2) Uani 0.70 1 d PGD B 1
O4F O 0.0690(4) 0.0523(3) 0.5884(7) 2(4) Uiso 0.25 1 d PG B 2
C1F C 0.0946(5) 0.0941(3) 0.7409(7) 0.10(3) Uiso 0.60 1 d PGD B 1
F2F F 0.0736(4) 0.1439(3) 0.6723(6) 0.13(5) Uiso 0.25 1 d PGD B 2
S1G S 0.4755(5) 0.29349(18) 0.7112(4) 0.049(5) Uani 0.55 1 d PGD B 2
S2G S 0.5062(5) 0.29391(18) 0.7218(4) 0.057(7) Uani 0.45 1 d PGD B 1
F1G F 0.4939(7) 0.36869(17) 0.6524(6) 0.066(12) Uani 0.55 1 d PGD B 2
F2G F 0.5896(6) 0.33385(18) 0.6653(5) 0.10(2) Uani 0.55 1 d PGD B 2
F3G F 0.4773(5) 0.31547(16) 0.5597(5) 0.065(15) Uani 0.55 1 d PGD B 2
F4G F 0.3944(6) 0.33437(17) 0.6166(5) 0.08(2) Uani 0.35 1 d PGD B 1
F5G F 0.5429(6) 0.35336(17) 0.6503(6) 0.17(8) Uani 0.30 1 d PGDU B 1
F6G F 0.5010(6) 0.31631(16) 0.5651(5) 0.056(16) Uani 0.45 1 d PGD B 1
F7G F 0.4429(6) 0.36141(16) 0.6267(6) 0.07(3) Uani 0.25 1 d PGU B 3
F8G F 0.0928(5) 0.1332(3) 0.7120(6) 0.17(3) Uiso 0.60 1 d PG B 1
O1G O 0.5074(5) 0.25451(17) 0.6901(4) 0.12(5) Uani 0.50 1 d PGD B 2
O2G O 0.3884(5) 0.29810(18) 0.6738(5) 0.07(3) Uani 0.30 1 d PGD B 2
O3G O 0.5056(6) 0.3145(2) 0.7903(5) 0.065(18) Uani 0.55 1 d PGD B 2
O4G O 0.4611(5) 0.25720(17) 0.6865(4) 0.11(6) Uani 0.35 1 d PGD B 1
O5G O 0.5930(5) 0.29828(19) 0.7281(5) 0.08(4) Uani 0.25 1 d PGD B 1
O6G O 0.4810(6) 0.3203(2) 0.7813(5) 0.07(2) Uani 0.45 1 d PGD B 1
O7G O 0.4062(5) 0.27273(18) 0.6893(4) 0.11(7) Uani 0.30 1 d PG B 3
O8G O 0.5563(5) 0.26546(19) 0.7290(4) 0.14(9) Uani 0.30 1 d PG B 3
C1G C 0.5078(6) 0.32856(17) 0.6384(5) 0.09(3) Uani 0.55 1 d PGD B 2
C2G C 0.4760(6) 0.32883(16) 0.6317(5) 0.05(2) Uani 0.45 1 d PGD B 1
O2S O 0.7779(7) -0.0271(4) 1.0453(7) 0.24(7) Uiso 0.50 1 d PG . .
O3S O 0.8287(7) 0.0223(4) 1.0951(6) 0.21(6) Uiso 0.50 1 d PG . .
N1S N 0.8515(7) -0.0232(4) 1.0651(7) 0.17(5) Uiso 0.50 1 d PG . .
C4S C 0.7613(7) 0.0297(4) 1.0930(5) 0.18(7) Uiso 0.50 1 d PG . .
C5S C 0.9152(7) -0.0137(4) 1.0441(7) 0.28(13) Uiso 0.50 1 d PG . .
C6S C 0.8487(7) -0.0665(3) 0.9220(8) 0.26(19) Uiso 0.30 1 d PG . .
C7S C 0.8908(6) -0.0411(3) 0.8280(8) 0.09(5) Uiso 0.30 1 d PG . .
O1SA O 0.8586(6) 0.0841(4) 0.2865(7) 0.18(4) Uani 0.50 1 d PGU . .
O2SA O 0.9788(6) 0.0621(4) 0.3159(8) 0.13(3) Uani 0.50 1 d PG . .
N1SA N 0.9167(6) 0.0672(4) 0.3288(8) 0.08(3) Uani 0.50 1 d PG . .
C1SA C 0.9122(5) 0.0535(3) 0.4182(8) 0.07(2) Uani 0.50 1 d PG . .
H1S1 H 0.9104 0.0228 0.4210 0.098 Uiso 0.50 1 calc PR . .
H1S2 H 0.8621 0.0653 0.4300 0.098 Uiso 0.50 1 calc PR . .
H1S3 H 0.9614 0.0638 0.4600 0.098 Uiso 0.50 1 calc PR . .
O1SB O 0.0843(5) 0.2994(3) 0.4557(6) 0.09(2) Uani 0.50 1 d PG . .
C1SB C 0.0505(5) 0.2761(3) 0.3621(6) 0.09(3) Uani 0.50 1 d PG . .
H1S4 H 0.0372 0.2972 0.3164 0.106 Uiso 0.50 1 calc PR . .
H1S5 H 0.0928 0.2566 0.3515 0.106 Uiso 0.50 1 calc PR . .
C2SB C -0.013(6) 0.257(3) 0.367(7) 0.09(3) Uani 0.50 1 d P . .
H2S1 H 0.0018 0.2282 0.3876 0.141 Uiso 0.50 1 calc PR . .
H2S2 H -0.0523 0.2552 0.3108 0.141 Uiso 0.50 1 calc PR . .
H2S3 H -0.0397 0.2714 0.4052 0.141 Uiso 0.50 1 calc PR . .
C3SB C 0.147(5) 0.328(3) 0.464(7) 0.08(3) Uani 0.50 1 d P . .
H3S1 H 0.1910 0.3139 0.4448 0.094 Uiso 0.50 1 calc PR . .
H3S2 H 0.1245 0.3505 0.4231 0.094 Uiso 0.50 1 calc PR . .
C4SB C 0.183(7) 0.347(4) 0.533(6) 0.10(3) Uani 0.50 1 d P . .
H4S1 H 0.1800 0.3770 0.5243 0.144 Uiso 0.50 1 calc PR . .
H4S2 H 0.2408 0.3377 0.5511 0.144 Uiso 0.50 1 calc PR . .
H4S3 H 0.1546 0.3393 0.5767 0.144 Uiso 0.50 1 calc PR . .
O1SC O -0.0900(6) 0.2937(4) 0.6718(9) 0.11(2) Uiso 0.50 1 d PG . .
C1SC C -0.0643(5) 0.2760(4) 0.5898(8) 0.17(7) Uiso 0.50 1 d PG B 1
H1S6 H -0.1079 0.2568 0.5580 0.208 Uiso 0.50 1 calc PR B 1
H1S7 H -0.0588 0.2995 0.5525 0.208 Uiso 0.50 1 calc PR B 1
C2SC C 0.011(5) 0.255(3) 0.616(6) 0.08(2) Uiso 0.50 1 d P . .
H2S4 H 0.0329 0.2581 0.6764 0.114 Uiso 0.50 1 calc PR B 1
H2S5 H 0.0500 0.2662 0.5865 0.114 Uiso 0.50 1 calc PR B 1
H2S6 H 0.0016 0.2249 0.6020 0.114 Uiso 0.50 1 calc PR B 1
C3SC C -0.144(8) 0.328(4) 0.649(8) 0.11(4) Uiso 0.50 1 d P B 2
H3S3 H -0.1124 0.3529 0.6401 0.135 Uiso 0.50 1 calc PR B 2
H3S4 H -0.1856 0.3215 0.5950 0.135 Uiso 0.50 1 calc PR B 2
C4SC C -0.178(7) 0.334(3) 0.702(7) 0.09(3) Uiso 0.50 1 d P . .
H4S4 H -0.2378 0.3312 0.6794 0.136 Uiso 0.50 1 calc PR B 2
H4S5 H -0.1645 0.3624 0.7246 0.136 Uiso 0.50 1 calc PR B 2
H4S6 H -0.1584 0.3135 0.7476 0.136 Uiso 0.50 1 calc PR B 2
S3 S 0.157(7) 0.089(4) 0.708(8) 0.10(3) Uiso 0.15 1 d P D 3
O4 O 0.820(12) 0.124(6) 0.874(13) 0.13(6) Uiso 0.25 1 d P B 2
F9 F 0.147(15) 0.134(8) 0.782(15) 0.16(8) Uiso 0.20 1 d P E 2
N3 N 0.891(13) 0.139(7) 0.936(13) 0.11(6) Uiso 0.25 1 d P F 3
F4E F 0.971(10) 0.093(6) 0.992(10) 0.11(5) Uiso 0.20 1 d P B 1
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'
O O 0.0106 0.0060 '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'
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
C23A Ru1 C15A 47.0(9) . .
C23A Ru1 C11A 44.3(9) . .
C15A Ru1 C11A 38.8(7) . .
C23A Ru1 C14A 34.6(8) . .
C15A Ru1 C14A 38.6(6) . .
C11A Ru1 C14A 64.3(8) . .
C23A Ru1 C24A 38.93(15) . .
C15A Ru1 C24A 29.3(10) . .
C11A Ru1 C24A 59.9(9) . .
C14A Ru1 C24A 10.4(10) . .
C23A Ru1 C12A 28.9(9) . .
C15A Ru1 C12A 64.1(8) . .
C11A Ru1 C12A 38.1(6) . .
C14A Ru1 C12A 63.5(7) . .
C24A Ru1 C12A 66.6(9) . .
C23A Ru1 C2A 160.0(8) . .
C15A Ru1 C2A 113.0(12) . .
C11A Ru1 C2A 122.6(12) . .
C14A Ru1 C2A 131.9(11) . .
C24A Ru1 C2A 124.7(8) . .
C12A Ru1 C2A 154.1(12) . .
C23A Ru1 C1A 142.8(7) . .
C15A Ru1 C1A 118.1(12) . .
C11A Ru1 C1A 150.8(13) . .
C14A Ru1 C1A 109.8(10) . .
C24A Ru1 C1A 108.8(7) . .
C12A Ru1 C1A 167.4(12) . .
C2A Ru1 C1A 38.3(10) . .
C23A Ru1 C13A 20.1(9) . .
C15A Ru1 C13A 63.9(7) . .
C11A Ru1 C13A 63.6(8) . .
C14A Ru1 C13A 37.8(5) . .
C24A Ru1 C13A 46.4(9) . .
C12A Ru1 C13A 37.6(6) . .
C2A Ru1 C13A 167.2(11) . .
C1A Ru1 C13A 130.7(11) . .
C23A Ru1 C6A 126.2(7) . .
C15A Ru1 C6A 140.3(12) . .
C11A Ru1 C6A 170.1(12) . .
C14A Ru1 C6A 109.4(11) . .
C24A Ru1 C6A 115.3(7) . .
C12A Ru1 C6A 132.8(13) . .
C2A Ru1 C6A 67.3(10) . .
C1A Ru1 C6A 37.1(10) . .
C13A Ru1 C6A 106.6(11) . .
C23A Ru1 C5A 121.5(8) . .
C15A Ru1 C5A 167.5(12) . .
C11A Ru1 C5A 140.0(13) . .
C14A Ru1 C5A 129.8(12) . .
C24A Ru1 C5A 139.7(8) . .
C12A Ru1 C5A 108.2(12) . .
C2A Ru1 C5A 78.3(11) . .
C1A Ru1 C5A 67.1(10) . .
C13A Ru1 C5A 103.9(11) . .
C6A Ru1 C5A 37.4(10) . .
C23A Ru1 C22A 37.88(12) . .
C15A Ru1 C22A 46.9(10) . .
C11A Ru1 C22A 12.2(11) . .
C14A Ru1 C22A 64.6(8) . .
C24A Ru1 C22A 62.5(2) . .
C12A Ru1 C22A 26.1(11) . .
C2A Ru1 C22A 132.6(8) . .
C1A Ru1 C22A 162.9(8) . .
C13A Ru1 C22A 55.5(9) . .
C6A Ru1 C22A 158.9(7) . .
C5A Ru1 C22A 129.5(8) . .
C14B Ru2 C13B 37.33(12) . .
C14B Ru2 C12B 63.5(10) . .
C13B Ru2 C12B 38.9(12) . .
C14B Ru2 C11B 63.0(12) . .
C13B Ru2 C11B 64.5(11) . .
C12B Ru2 C11B 39.0(16) . .
C14B Ru2 C15B 37.21(12) . .
C13B Ru2 C15B 63.24(19) . .
C12B Ru2 C15B 64.1(11) . .
C11B Ru2 C15B 37.9(13) . .
C14B Ru2 C5B 120.0(3) . .
C13B Ru2 C5B 107.9(3) . .
C12B Ru2 C5B 126.6(12) . .
C11B Ru2 C5B 164.6(13) . .
C15B Ru2 C5B 152.8(3) . .
C14B Ru2 C1B 118.5(3) . .
C13B Ru2 C1B 151.4(3) . .
C12B Ru2 C1B 163.9(13) . .
C11B Ru2 C1B 125.8(12) . .
C15B Ru2 C1B 107.1(3) . .
C5B Ru2 C1B 67.60(18) . .
C14B Ru2 C2B 145.7(3) . .
C13B Ru2 C2B 170.2(3) . .
C12B Ru2 C2B 131.3(12) . .
C11B Ru2 C2B 107.4(10) . .
C15B Ru2 C2B 114.4(3) . .
C5B Ru2 C2B 78.5(2) . .
C1B Ru2 C2B 37.68(11) . .
C14B Ru2 C6B 107.8(7) . .
C13B Ru2 C6B 122.0(7) . .
C12B Ru2 C6B 158.2(15) . .
C11B Ru2 C6B 157.5(15) . .
C15B Ru2 C6B 122.3(7) . .
C5B Ru2 C6B 37.9(7) . .
C1B Ru2 C6B 37.8(7) . .
C2B Ru2 C6B 67.7(7) . .
C14B Ru2 C3B 173.4(7) . .
C13B Ru2 C3B 139.2(7) . .
C12B Ru2 C3B 110.4(12) . .
C11B Ru2 C3B 110.8(14) . .
C15B Ru2 C3B 139.0(7) . .
C5B Ru2 C3B 65.3(7) . .
C1B Ru2 C3B 66.6(7) . .
C2B Ru2 C3B 36.3(7) . .
C6B Ru2 C3B 78.8(10) . .
C14B Ru2 C4B 146.3(8) . .
C13B Ru2 C4B 115.1(7) . .
C12B Ru2 C4B 108.4(13) . .
C11B Ru2 C4B 132.7(15) . .
C15B Ru2 C4B 170.6(8) . .
C5B Ru2 C4B 36.1(8) . .
C1B Ru2 C4B 78.7(7) . .
C2B Ru2 C4B 65.5(7) . .
C6B Ru2 C4B 66.8(10) . .
C3B Ru2 C4B 36.0(10) . .
C11C Ru3 C12C 39.41(11) . .
C11C Ru3 C15C 38.93(11) . .
C12C Ru3 C15C 64.74(18) . .
C11C Ru3 C13C 64.93(18) . .
C12C Ru3 C13C 38.84(12) . .
C15C Ru3 C13C 63.15(19) . .
C11C Ru3 C14C 65.18(19) . .
C12C Ru3 C14C 64.08(19) . .
C15C Ru3 C14C 38.66(12) . .
C13C Ru3 C14C 36.53(11) . .
C11C Ru3 C1C 159.1(4) . .
C12C Ru3 C1C 156.7(3) . .
C15C Ru3 C1C 122.7(3) . .
C13C Ru3 C1C 121.1(3) . .
C14C Ru3 C1C 106.8(3) . .
C11C Ru3 C5C 130.8(8) . .
C12C Ru3 C5C 107.4(8) . .
C15C Ru3 C5C 169.7(8) . .
C13C Ru3 C5C 115.5(8) . .
C14C Ru3 C5C 145.7(8) . .
C1C Ru3 C5C 67.2(8) . .
C11C Ru3 C2C 126.5(3) . .
C12C Ru3 C2C 165.1(3) . .
C15C Ru3 C2C 107.2(3) . .
C13C Ru3 C2C 150.6(3) . .
C14C Ru3 C2C 118.2(3) . .
C1C Ru3 C2C 38.15(11) . .
C5C Ru3 C2C 78.9(8) . .
C11C Ru3 C6C 163.4(4) . .
C12C Ru3 C6C 125.2(3) . .
C15C Ru3 C6C 152.3(3) . .
C13C Ru3 C6C 106.9(3) . .
C14C Ru3 C6C 117.7(3) . .
C1C Ru3 C6C 37.53(10) . .
C5C Ru3 C6C 37.5(8) . .
C2C Ru3 C6C 68.03(18) . .
C11C Ru3 C4C 109.5(7) . .
C12C Ru3 C4C 111.0(8) . .
C15C Ru3 C4C 137.9(7) . .
C13C Ru3 C4C 140.8(8) . .
C14C Ru3 C4C 174.5(7) . .
C1C Ru3 C4C 78.7(7) . .
C5C Ru3 C4C 36.5(10) . .
C2C Ru3 C4C 65.8(8) . .
C6C Ru3 C4C 66.9(7) . .
C11C Ru3 C3C 108.6(8) . .
C12C Ru3 C3C 133.8(8) . .
C15C Ru3 C3C 114.7(8) . .
C13C Ru3 C3C 172.6(8) . .
C14C Ru3 C3C 145.7(8) . .
C1C Ru3 C3C 66.3(8) . .
C5C Ru3 C3C 65.2(11) . .
C2C Ru3 C3C 36.1(8) . .
C6C Ru3 C3C 78.3(8) . .
C4C Ru3 C3C 35.9(10) . .
C3A O1A C8A 117(2) . .
C4A O2A C10A 116(3) . .
C6A C1A C2A 118(2) . .
C6A C1A C7C 125(2) . .
C2A C1A C7C 117(2) . .
C6A C1A Ru1 71.8(15) . .
C2A C1A Ru1 70.7(15) . .
C7C C1A Ru1 129.1(15) . .
C3A C2A C1A 122(3) . .
C3A C2A Ru1 75.7(17) . .
C1A C2A Ru1 71.0(15) . .
O1A C3A C2A 124(3) . .
O1A C3A C4A 116(2) . .
C2A C3A C4A 119(3) . .
O1A C3A Ru1 131(2) . .
C2A C3A Ru1 67.9(15) . .
C4A C3A Ru1 72.5(16) . .
O2A C4A C3A 116(3) . .
O2A C4A C5A 125(3) . .
C3A C4A C5A 119(3) . .
O2A C4A Ru1 132(2) . .
C3A C4A Ru1 72.0(16) . .
C5A C4A Ru1 68.4(16) . .
C4A C5A C6A 122(3) . .
C4A C5A Ru1 75.4(17) . .
C6A C5A Ru1 71.1(16) . .
C1A C6A C5A 120(2) . .
C1A C6A C7A 123(2) . .
C5A C6A C7A 118(2) . .
C1A C6A Ru1 71.1(15) . .
C5A C6A Ru1 71.5(16) . .
C7A C6A Ru1 128.4(18) . .
C1B C7A C6A 109.0(19) . .
O1A C8A C9A 101(4) . .
C10B C9A C8A 129(5) 3_656 .
O2A C10A C9C 101(4) . 3_656
C12A C11A C15A 108.0 . .
C12A C11A C16A 131.2 . .
C15A C11A C16A 120.8 . .
C12A C11A Ru1 72.9(16) . .
C15A C11A Ru1 69.9(15) . .
C16A C11A Ru1 121.0(12) . .
C11A C12A C13A 108.0 . .
C11A C12A C17A 131(5) . .
C13A C12A C17A 121(5) . .
C11A C12A Ru1 69.0(15) . .
C13A C12A Ru1 71.7(13) . .
C17A C12A Ru1 129(4) . .
C12A C13A C14A 108.0 . .
C12A C13A C18A 131(5) . .
C14A C13A C18A 121(5) . .
C12A C13A Ru1 70.7(14) . .
C14A C13A Ru1 69.5(15) . .
C18A C13A Ru1 125(4) . .
C15A C14A C13A 108.0 . .
C15A C14A C19A 140(5) . .
C13A C14A C19A 112(5) . .
C15A C14A Ru1 69.2(15) . .
C13A C14A Ru1 72.7(16) . .
C19A C14A Ru1 126(5) . .
C14A C15A C11A 108.0 . .
C14A C15A C20A 133(5) . .
C11A C15A C20A 119(5) . .
C14A C15A Ru1 72.2(14) . .
C11A C15A Ru1 71.3(15) . .
C20A C15A Ru1 126(5) . .
C26A C21A C22A 131.2 . .
C26A C21A C25A 120.8 . .
C22A C21A C25A 108.0 . .
C26A C21A Ru1 129.74(19) . .
C22A C21A Ru1 65.80(18) . .
C25A C21A Ru1 70.87(16) . .
C23A C22A C21A 108.0 . .
C23A C22A C27A 121(5) . .
C21A C22A C27A 131(5) . .
C23A C22A Ru1 64.4(2) . .
C21A C22A Ru1 79.2(2) . .
C27A C22A Ru1 119(4) . .
C24A C23A C22A 108.0 . .
C24A C23A C28A 128(4) . .
C22A C23A C28A 124(4) . .
C24A C23A Ru1 73.7(2) . .
C22A C23A Ru1 77.69(17) . .
C28A C23A Ru1 115(4) . .
C23A C24A C25A 108.0 . .
C23A C24A C29A 132(5) . .
C25A C24A C29A 120(4) . .
C23A C24A Ru1 67.40(18) . .
C25A C24A Ru1 80.2(2) . .
C29A C24A Ru1 120(6) . .
C30A C25A C21A 140(5) . .
C30A C25A C24A 112(5) . .
C21A C25A C24A 108.0 . .
C30A C25A Ru1 127(4) . .
C21A C25A Ru1 74.85(13) . .
C24A C25A Ru1 63.80(19) . .
C3B O1B C8B 118(2) . .
C4B O2B C10B 116(2) . .
C2B C1B C6B 119.0(11) . .
C2B C1B C7A 117.7(11) . .
C6B C1B C7A 123.3(16) . .
C2B C1B Ru2 71.25(18) . .
C6B C1B Ru2 71.2(11) . .
C7A C1B Ru2 128.7(11) . .
C3B C2B C1B 121.4(12) . .
C3B C2B Ru2 74.6(11) . .
C1B C2B Ru2 71.08(16) . .
O1B C3B C2B 124(2) . .
O1B C3B C4B 116(2) . .
C2B C3B C4B 120(2) . .
O1B C3B Ru2 129.6(19) . .
C2B C3B Ru2 69.1(11) . .
C4B C3B Ru2 72.4(16) . .
O2B C4B C5B 125(2) . .
O2B C4B C3B 116(2) . .
C5B C4B C3B 119(2) . .
O2B C4B Ru2 132.0(18) . .
C5B C4B Ru2 68.6(11) . .
C3B C4B Ru2 71.6(16) . .
C4B C5B C6B 122.3(16) . .
C4B C5B Ru2 75.3(12) . .
C6B C5B Ru2 71.2(11) . .
C1B C6B C5B 117.9(19) . .
C1B C6B C7B 124(2) . .
C5B C6B C7B 118(2) . .
C1B C6B Ru2 71.0(11) . .
C5B C6B Ru2 70.9(11) . .
C7B C6B Ru2 130.7(19) . .
C6B C7B C1C 109(2) . .
O1B C8B C9B 102(4) . .
C8B C9B C10C 127(5) . 3_656
O2B C10B C9A 102(3) . 3_656
C15B C11B C12B 107(3) . .
C15B C11B C16B 131(3) . .
C12B C11B C16B 122(4) . .
C15B C11B Ru2 71.4(15) . .
C12B C11B Ru2 70(2) . .
C16B C11B Ru2 125(2) . .
C13B C12B C11B 106(3) . .
C13B C12B C17B 126(5) . .
C11B C12B C17B 128(5) . .
C13B C12B Ru2 70.3(14) . .
C11B C12B Ru2 71(2) . .
C17B C12B Ru2 124(3) . .
C14B C13B C12B 107.6(18) . .
C14B C13B C18B 125.4 . .
C12B C13B C18B 126.9(18) . .
C14B C13B Ru2 71.33(18) . .
C12B C13B Ru2 70.8(15) . .
C18B C13B Ru2 125.79(19) . .
C13B C14B C15B 110.6 . .
C13B C14B C19B 127(2) . .
C15B C14B C19B 122(2) . .
C13B C14B Ru2 71.34(17) . .
C15B C14B Ru2 72.10(19) . .
C19B C14B Ru2 125.1(18) . .
C14B C15B C11B 108.1(17) . .
C14B C15B C20B 130(3) . .
C11B C15B C20B 122(3) . .
C14B C15B Ru2 70.69(19) . .
C11B C15B Ru2 70.7(14) . .
C20B C15B Ru2 125.4(17) . .
C3C O1C C8C 117(2) . .
C4C O2C C10C 117(3) . .
C6C C1C C2C 119.9 . .
C6C C1C C7B 123.4(11) . .
C2C C1C C7B 116.6(11) . .
C6C C1C Ru3 71.99(18) . .
C2C C1C Ru3 71.32(17) . .
C7B C1C Ru3 131.1(11) . .
C3C C2C C1C 120.0(13) . .
C3C C2C Ru3 75.2(12) . .
C1C C2C Ru3 70.53(16) . .
O1C C3C C2C 124(2) . .
O1C C3C C4C 115(3) . .
C2C C3C C4C 121(2) . .
O1C C3C Ru3 130(2) . .
C2C C3C Ru3 68.7(12) . .
C4C C3C Ru3 71.8(16) . .
O2C C4C C5C 126(3) . .
O2C C4C C3C 116(3) . .
C5C C4C C3C 119(3) . .
O2C C4C Ru3 130(2) . .
C5C C4C Ru3 68.6(15) . .
C3C C4C Ru3 72.3(16) . .
C4C C5C C6C 122(2) . .
C4C C5C Ru3 74.8(16) . .
C6C C5C Ru3 71.7(11) . .
C1C C6C C5C 117.9(12) . .
C1C C6C C7C 124.5 . .
C5C C6C C7C 117.6(12) . .
C1C C6C Ru3 70.48(18) . .
C5C C6C Ru3 70.8(11) . .
C7C C6C Ru3 127.77(18) . .
C6C C7C C1A 108.9(10) . .
O1C C8C C9C 101(3) . .
C8C C9C C10A 132(5) . 3_656
O2C C10C C9B 99(4) . 3_656
C15C C11C C12C 106.6 . .
C15C C11C C16C 124.7 . .
C12C C11C C16C 128.5 . .
C15C C11C Ru3 71.65(19) . .
C12C C11C Ru3 70.59(18) . .
C16C C11C Ru3 126.93(18) . .
C13C C12C C11C 106.9 . .
C13C C12C C17C 130.7 . .
C11C C12C C17C 122.1 . .
C13C C12C Ru3 71.60(18) . .
C11C C12C Ru3 69.99(17) . .
C17C C12C Ru3 128.41(19) . .
C14C C13C C12C 110.0 . .
C14C C13C C21C 128(2) . .
C12C C13C C21C 122(2) . .
C14C C13C Ru3 71.88(19) . .
C12C C13C Ru3 69.56(17) . .
C21C C13C Ru3 125.7(17) . .
C13C C14C C15C 108.5 . .
C13C C14C C19C 124(2) . .
C15C C14C C19C 127(2) . .
C13C C14C Ru3 71.60(18) . .
C15C C14C Ru3 70.34(16) . .
C19C C14C Ru3 125.7(17) . .
C11C C15C C14C 108.0 . .
C11C C15C C20C 129(2) . .
C14C C15C C20C 123(2) . .
C11C C15C Ru3 69.42(17) . .
C14C C15C Ru3 71.00(17) . .
C20C C15C Ru3 127(2) . .
O2D S1D O1D 120(4) . .
O2D S1D O3D 114(4) . .
O1D S1D O3D 103(3) . .
O2D S1D S1D 105(5) . 3_656
O1D S1D S1D 105(5) . 3_656
O3D S1D S1D 109(4) . 3_656
F1D C1D F3D 109.4 . .
F1D C1D F2D 124.5 . .
F3D C1D F2D 123.3 . .
C1E S1E O1E 123.3 . .
C1E S1E O2E 101.7 . .
O1E S1E O2E 117.2 . .
C1E S1E O3E 105.1 . .
O1E S1E O3E 103.4 . .
O2E S1E O3E 104.1 . .
C1E S1E O4E 75.6 . .
O1E S1E O4E 94.2 . .
O2E S1E O4E 54.7 . .
O3E S1E O4E 157.5 . .
F4E F3E C1E 84(10) . .
S1E O2E O4E 72.8 . .
O2E O4E S1E 52.5 . .
F3E C1E S1E 137.0 . .
F3E C1E F4E 26(8) . .
S1E C1E F4E 118(7) . .
F3E C1E F2E 98.8 . .
S1E C1E F2E 120.8 . .
F4E C1E F2E 105(7) . .
F3E C1E F1E 100.9 . .
S1E C1E F1E 96.4 . .
F4E C1E F1E 126(8) . .
F2E C1E F1E 88.7 . .
O3F S1F O2F 119.7 . .
O3F S1F O1F 119.0 . .
O2F S1F O1F 114.9 . .
O3F S1F C1F 97.1 . .
O2F S1F C1F 104.6 . .
O1F S1F C1F 93.4 . .
O4F S2F F2F 122.9 . .
F3F C1F F1F 112.6 . .
F3F C1F F8G 108.2 . .
F1F C1F F8G 103.5 . .
F3F C1F S1F 114.0 . .
F1F C1F S1F 115.2 . .
F8G C1F S1F 101.9 . .
O1G S1G O2G 112.6 . .
O1G S1G O3G 124.2 . .
O2G S1G O3G 114.9 . .
O1G S1G C1G 100.4 . .
O2G S1G C1G 95.4 . .
O3G S1G C1G 102.6 . .
O5G S2G O4G 121.6 . .
O5G S2G O6G 111.4 . .
O4G S2G O6G 122.8 . .
O5G S2G C2G 93.4 . .
O4G S2G C2G 99.4 . .
O6G S2G C2G 97.5 . .
F1G C1G F2G 91.7 . .
F1G C1G F3G 115.5 . .
F2G C1G F3G 117.5 . .
F1G C1G S1G 112.4 . .
F2G C1G S1G 108.2 . .
F3G C1G S1G 110.2 . .
F4G C2G F6G 114.2 . .
F4G C2G F5G 136.1 . .
F6G C2G F5G 86.8 . .
F4G C2G S2G 106.6 . .
F6G C2G S2G 114.2 . .
F5G C2G S2G 97.6 . .
C4S O3S N1S 119.2 . .
O2S N1S C5S 147.9 . .
O2S N1S O3S 82.5 . .
C5S N1S O3S 98.9 . .
O2SA N1SA O1SA 128.2 . .
O2SA N1SA C1SA 114.3 . .
O1SA N1SA C1SA 117.2 . .
C3SB O1SB C1SB 117(4) . .
C2SB C1SB O1SB 105(5) . .
C4SB C3SB O1SB 125(9) . .
C3SC O1SC C1SC 109(6) . .
C2SC C1SC O1SC 109(4) . .
C4SC C3SC O1SC 109(10) . .
F3E F4E C1E 70(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C23A 2.086(8) .
Ru1 C15A 2.13(4) .
Ru1 C11A 2.15(4) .
Ru1 C14A 2.17(3) .
Ru1 C24A 2.169(8) .
Ru1 C12A 2.20(4) .
Ru1 C2A 2.20(3) .
Ru1 C1A 2.20(3) .
Ru1 C13A 2.21(4) .
Ru1 C6A 2.21(3) .
Ru1 C5A 2.22(3) .
Ru1 C22A 2.259(6) .
Ru2 C14B 2.172(7) .
Ru2 C13B 2.172(7) .
Ru2 C12B 2.18(3) .
Ru2 C11B 2.18(3) .
Ru2 C15B 2.190(7) .
Ru2 C5B 2.216(7) .
Ru2 C1B 2.217(6) .
Ru2 C2B 2.220(7) .
Ru2 C6B 2.22(3) .
Ru2 C3B 2.29(3) .
Ru2 C4B 2.30(3) .
Ru3 C11C 2.162(6) .
Ru3 C12C 2.170(6) .
Ru3 C15C 2.192(7) .
Ru3 C13C 2.197(7) .
Ru3 C14C 2.201(7) .
Ru3 C1C 2.207(6) .
Ru3 C5C 2.21(3) .
Ru3 C2C 2.218(7) .
Ru3 C6C 2.227(6) .
Ru3 C4C 2.30(3) .
Ru3 C3C 2.30(3) .
O1A C3A 1.36(3) .
O1A C8A 1.43(5) .
O2A C4A 1.36(3) .
O2A C10A 1.43(5) .
C1A C6A 1.41(4) .
C1A C2A 1.44(4) .
C1A C7C 1.54(3) .
C2A C3A 1.41(4) .
C3A C4A 1.41(4) .
C4A C5A 1.41(4) .
C5A C6A 1.42(4) .
C6A C7A 1.52(4) .
C7A C1B 1.51(3) .
C8A C9A 1.65(7) .
C9A C10B 1.64(7) 3_656
C10A C9C 1.71(8) 3_656
C11A C12A 1.4200 .
C11A C15A 1.4200 .
C11A C16A 1.5635 .
C12A C13A 1.4200 .
C12A C17A 1.57(7) .
C13A C14A 1.4200 .
C13A C18A 1.54(9) .
C14A C15A 1.4200 .
C14A C19A 1.56(13) .
C15A C20A 1.49(8) .
C21A C26A 1.3003 .
C21A C22A 1.4200 .
C21A C25A 1.4200 .
C22A C23A 1.4200 .
C22A C27A 1.56(9) .
C23A C24A 1.4200 .
C23A C28A 1.69(12) .
C24A C25A 1.4200 .
C24A C29A 1.49(13) .
C25A C30A 1.34(9) .
O1B C3B 1.35(3) .
O1B C8B 1.44(4) .
O2B C4B 1.36(3) .
O2B C10B 1.45(4) .
C1B C2B 1.4327 .
C1B C6B 1.44(3) .
C2B C3B 1.41(3) .
C3B C4B 1.42(4) .
C4B C5B 1.40(3) .
C5B C6B 1.44(3) .
C6B C7B 1.51(4) .
C7B C1C 1.51(3) .
C8B C9B 1.53(7) .
C9B C10C 1.66(8) 3_656
C10B C9A 1.64(7) 3_656
C11B C15B 1.42(5) .
C11B C12B 1.46(6) .
C11B C16B 1.53(4) .
C12B C13B 1.45(5) .
C12B C17B 1.47(6) .
C13B C14B 1.3902 .
C13B C18B 1.5298 .
C14B C15B 1.3917 .
C14B C19B 1.52(4) .
C15B C20B 1.49(5) .
O1C C3C 1.36(4) .
O1C C8C 1.44(4) .
O2C C4C 1.35(3) .
O2C C10C 1.44(4) .
C1C C6C 1.4266 .
C1C C2C 1.4463 .
C2C C3C 1.40(3) .
C3C C4C 1.42(4) .
C4C C5C 1.42(4) .
C5C C6C 1.43(3) .
C6C C7C 1.4869 .
C8C C9C 1.58(7) .
C9C C10A 1.71(8) 3_656
C10C C9B 1.66(8) 3_656
C11C C15C 1.4511 .
C11C C12C 1.4607 .
C11C C16C 1.4765 .
C12C C13C 1.4522 .
C12C C17C 1.5014 .
C13C C14C 1.3782 .
C13C C21C 1.50(4) .
C14C C15C 1.4538 .
C14C C19C 1.50(4) .
C15C C20C 1.49(4) .
S1D O2D 1.29(6) .
S1D O1D 1.34(6) .
S1D O3D 1.43(4) .
S1D S1D 1.84(9) 3_656
C1D F1D 1.1805 .
C1D F3D 1.5696 .
C1D F2D 1.6047 .
S1E C1E 1.3363 .
S1E O1E 1.4601 .
S1E O2E 1.5223 .
S1E O3E 1.6032 .
S1E O4E 1.8322 .
F1E C1E 1.8382 .
F2E C1E 1.4305 .
F3E F4E 0.6(2) .
F3E C1E 1.3334 .
O2E O4E 1.5664 .
N1E O4 1.7(2) .
C1E F4E 1.41(17) .
S1F O3F 1.4295 .
S1F O2F 1.4298 .
S1F O1F 1.4300 .
S1F C1F 1.8093 .
S2F O4F 1.7233 .
S2F F2F 1.9418 .
F1F C1F 1.3295 .
F3F C1F 1.3295 .
C1F F8G 1.3322 .
S1G O1G 1.4301 .
S1G O2G 1.4303 .
S1G O3G 1.4335 .
S1G C1G 1.8201 .
S2G O5G 1.4303 .
S2G O4G 1.4306 .
S2G O6G 1.4341 .
S2G C2G 1.8196 .
F1G C1G 1.3307 .
F2G C1G 1.3309 .
F3G C1G 1.3309 .
F4G C2G 1.3301 .
F5G C2G 1.3310 .
F6G C2G 1.3309 .
O2S N1S 1.1913 .
O3S C4S 1.1406 .
O3S N1S 1.6076 .
N1S C5S 1.2365 .
C6S C7S 2.0259 .
O1SA N1SA 1.1680 .
O2SA N1SA 1.1202 .
N1SA C1SA 1.5566 .
O1SB C3SB 1.36(9) .
O1SB C1SB 1.6715 .
C1SB C2SB 1.25(10) .
C3SB C4SB 1.28(12) .
O1SC C3SC 1.40(13) .
O1SC C1SC 1.6206 .
C1SC C2SC 1.39(9) .
C3SC C4SC 1.18(14) .
