#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:46:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178754 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/08/4100885.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_4100885
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            'C0.69 H0.38 F0.07 N0.03 O0.12 Ru0.02 S0.02'
_chemical_formula_weight         15.34
_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            528
_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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0415
_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            60809
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    0.693
_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         1.131
_refine_diff_density_min         -2.437
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         14877
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1034P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1611
_reflns_number_gt                11256
_reflns_number_total             14877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja055560isi20050815_120237.cif
_cod_data_source_block           c:\travis\xray\crypto~1\04137\squeeze2
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4100885
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 0.49510(3) 0.091229(11) 0.82470(2) 0.03599(13) Uani 1 1 d . . .
Ru2 Ru 0.70203(2) 0.156245(10) 0.54887(2) 0.03061(12) Uani 1 1 d . B .
Ru3 Ru 0.28330(2) 0.151939(10) 0.43906(2) 0.03071(12) Uani 1 1 d . B .
O1A O 0.4185(2) -0.00598(9) 0.7780(2) 0.0425(8) Uani 1 1 d . . .
O2A O 0.5796(2) -0.00440(10) 0.8196(2) 0.0491(9) Uani 1 1 d . . .
C1A C 0.4518(3) 0.09850(13) 0.6869(3) 0.0300(9) Uani 1 1 d . A .
C2A C 0.4103(3) 0.06345(13) 0.7125(3) 0.0330(10) Uani 1 1 d . A .
H2A H 0.3514 0.0636 0.7001 0.040 Uiso 1 1 calc R . .
C3A C 0.4540(3) 0.02886(13) 0.7554(3) 0.0336(10) Uani 1 1 d . A .
C4A C 0.5419(3) 0.02964(13) 0.7777(3) 0.0330(10) Uani 1 1 d . A .
C5A C 0.5835(3) 0.06533(13) 0.7573(3) 0.0356(10) Uani 1 1 d . A .
H5A H 0.6424 0.0667 0.7757 0.043 Uiso 1 1 calc R . .
C6A C 0.5392(3) 0.09909(12) 0.7099(2) 0.0269(9) Uani 1 1 d . A .
C7A C 0.5898(3) 0.13454(13) 0.6875(3) 0.0312(9) Uani 1 1 d . . .
H7A1 H 0.6404 0.1390 0.7338 0.037 Uiso 1 1 calc R B .
H7A2 H 0.5568 0.1608 0.6796 0.037 Uiso 1 1 calc R . .
C8A C 0.3308(4) -0.0101(2) 0.7481(5) 0.093(3) Uani 1 1 d . A 1
H8A1 H 0.3099 0.0030 0.6920 0.112 Uiso 1 1 calc R A 1
H8A2 H 0.3018 0.0024 0.7877 0.112 Uiso 1 1 calc R A 1
C9A C 0.3202(6) -0.0611(3) 0.7434(5) 0.036(2) Uani 0.50 1 d P . .
H9A1 H 0.3434 -0.0708 0.8019 0.044 Uiso 0.50 1 calc PR A 1
H9A2 H 0.2595 -0.0658 0.7312 0.044 Uiso 0.50 1 calc PR A 1
C10A C 0.6688(4) -0.0067(2) 0.8350(7) 0.128(4) Uani 1 1 d . . 1
H10A H 0.6968 0.0062 0.8897 0.154 Uiso 1 1 calc R . 1
H10B H 0.6878 0.0075 0.7898 0.154 Uiso 1 1 calc R . 1
C11A C 0.4742(4) 0.08961(17) 0.9490(4) 0.062(4) Uani 0.50 1 d PGU B 2
C12A C 0.5610(3) 0.09472(18) 0.9599(4) 0.044(2) Uani 0.50 1 d PGU B 2
C13A C 0.5738(3) 0.13287(18) 0.9206(4) 0.026(2) Uani 0.50 1 d PGU B 2
C14A C 0.4949(3) 0.15135(15) 0.8853(4) 0.0089(16) Uani 0.50 1 d PGU B 2
C15A C 0.4334(3) 0.1246(2) 0.9029(4) 0.036(2) Uani 0.50 1 d PGU B 2
C16A C 0.4234(6) 0.0534(3) 0.9760(7) 0.089(4) Uani 0.50 1 d PGU B 2
H16A H 0.3895 0.0648 1.0113 0.134 Uiso 0.50 1 calc PR B 2
H16B H 0.4616 0.0323 1.0078 0.134 Uiso 0.50 1 calc PR B 2
H16C H 0.3871 0.0404 0.9258 0.134 Uiso 0.50 1 calc PR B 2
C17A C 0.6338(9) 0.0678(4) 1.0110(8) 0.075(4) Uani 0.50 1 d P B 2
H17A H 0.6813 0.0705 0.9866 0.113 Uiso 0.50 1 calc PR B 2
H17B H 0.6166 0.0384 1.0095 0.113 Uiso 0.50 1 calc PR B 2
H17C H 0.6498 0.0776 1.0694 0.113 Uiso 0.50 1 calc PR B 2
C18A C 0.6548(8) 0.1531(4) 0.9165(10) 0.068(4) Uani 0.50 1 d P B 2
H18A H 0.6749 0.1712 0.9657 0.102 Uiso 0.50 1 calc PR B 2
H18B H 0.6458 0.1699 0.8652 0.102 Uiso 0.50 1 calc PR B 2
H18C H 0.6960 0.1313 0.9161 0.102 Uiso 0.50 1 calc PR B 2
C19A C 0.5054(15) 0.1955(9) 0.849(2) 0.050(6) Uani 0.50 1 d P B 2
H19A H 0.4745 0.1966 0.7897 0.075 Uiso 0.50 1 calc PR B 2
H19B H 0.5644 0.2007 0.8539 0.075 Uiso 0.50 1 calc PR B 2
H19C H 0.4840 0.2169 0.8805 0.075 Uiso 0.50 1 calc PR B 2
C20A C 0.3398(8) 0.1308(4) 0.8838(11) 0.064(4) Uani 0.50 1 d P B 2
H20A H 0.3268 0.1489 0.9269 0.095 Uiso 0.50 1 calc PR B 2
H20B H 0.3126 0.1035 0.8838 0.095 Uiso 0.50 1 calc PR B 2
H20C H 0.3196 0.1440 0.8285 0.095 Uiso 0.50 1 calc PR B 2
C21A C 0.41398(16) 0.09069(9) 0.92699(10) 0.072(4) Uani 0.50 1 d PGU B 1
C22A C 0.50107(16) 0.08875(10) 0.96290(9) 0.040(3) Uani 0.50 1 d PGU B 1
C23A C 0.53748(15) 0.12478(9) 0.93636(7) 0.066(3) Uani 0.50 1 d PGU B 1
C24A C 0.47288(14) 0.14899(8) 0.88403(8) 0.088(6) Uani 0.50 1 d PGU B 1
C25A C 0.39655(14) 0.12793(8) 0.87824(10) 0.066(4) Uani 0.50 1 d PGU B 1
C26A C 0.35444(17) 0.06559(10) 0.93343(12) 0.080(4) Uani 0.50 1 d PGU B 1
H26A H 0.3208 0.0582 0.8771 0.120 Uiso 0.50 1 calc PR B 1
H26B H 0.3194 0.0796 0.9647 0.120 Uiso 0.50 1 calc PR B 1
H26C H 0.3783 0.0401 0.9633 0.120 Uiso 0.50 1 calc PR B 1
C27A C 0.5529(12) 0.0551(4) 1.0185(9) 0.097(5) Uani 0.50 1 d PU B 1
H27A H 0.6109 0.0575 1.0164 0.146 Uiso 0.50 1 calc PR B 1
H27B H 0.5316 0.0273 0.9981 0.146 Uiso 0.50 1 calc PR B 1
H27C H 0.5494 0.0587 1.0765 0.146 Uiso 0.50 1 calc PR B 1
C28A C 0.6451(10) 0.1337(5) 0.9648(10) 0.086(5) Uani 0.50 1 d P B 1
H28A H 0.6612 0.1477 0.9184 0.129 Uiso 0.50 1 calc PR B 1
H28B H 0.6744 0.1068 0.9768 0.129 Uiso 0.50 1 calc PR B 1
H28C H 0.6598 0.1515 1.0149 0.129 Uiso 0.50 1 calc PR B 1
C29A C 0.4751(15) 0.1897(9) 0.838(2) 0.047(5) Uani 0.50 1 d P B 1
H29A H 0.5032 0.2111 0.8784 0.070 Uiso 0.50 1 calc PR B 1
H29B H 0.4183 0.1988 0.8116 0.070 Uiso 0.50 1 calc PR B 1
H29C H 0.5054 0.1857 0.7953 0.070 Uiso 0.50 1 calc PR B 1
C30A C 0.3303(9) 0.1515(5) 0.8360(11) 0.078(4) Uani 0.50 1 d P B 1
H30A H 0.3460 0.1679 0.7921 0.117 Uiso 0.50 1 calc PR B 1
H30B H 0.3137 0.1706 0.8754 0.117 Uiso 0.50 1 calc PR B 1
H30C H 0.2838 0.1330 0.8101 0.117 Uiso 0.50 1 calc PR B 1
O1B O 0.7769(2) 0.05989(10) 0.5472(2) 0.0429(8) Uani 1 1 d . . .
O2B O 0.69571(9) 0.08471(5) 0.39714(10) 0.0435(8) Uani 1 1 d G B .
C1B C 0.61404(7) 0.12392(4) 0.60710(7) 0.0317(9) Uani 1 1 d G B .
C2B C 0.68552(7) 0.09783(4) 0.61430(9) 0.0323(10) Uani 1 1 d G . .
H2B H 0.7171 0.0894 0.6685 0.039 Uiso 1 1 calc R B .
C3B C 0.7097(3) 0.08463(13) 0.5435(3) 0.0315(10) Uani 1 1 d . B .
C4B C 0.6668(3) 0.09870(13) 0.4631(3) 0.0339(10) Uani 1 1 d . . .
C5B C 0.59912(7) 0.12617(4) 0.45420(8) 0.0323(10) Uani 1 1 d G B .
H5B H 0.5723 0.1369 0.4002 0.039 Uiso 1 1 calc R . .
C6B C 0.5697(3) 0.13838(13) 0.5259(3) 0.0302(9) Uani 1 1 d . . .
C7B C 0.4922(2) 0.16520(13) 0.5093(3) 0.0306(9) Uani 1 1 d . B .
H7B1 H 0.4917 0.1816 0.5602 0.037 Uiso 1 1 calc R . .
H7B2 H 0.4915 0.1851 0.4629 0.037 Uiso 1 1 calc R . .
C8B C 0.8207(4) 0.0435(2) 0.6277(4) 0.076(2) Uani 1 1 d . C 1
H8B1 H 0.7820 0.0349 0.6611 0.091 Uiso 1 1 calc R C 1
H8B2 H 0.8606 0.0643 0.6601 0.091 Uiso 1 1 calc R C 1
C9B C 0.8664(6) 0.0049(3) 0.6018(7) 0.043(2) Uani 0.50 1 d P . .
H9B1 H 0.8999 -0.0072 0.6552 0.051 Uiso 0.50 1 calc PR C 1
H9B2 H 0.9066 0.0168 0.5732 0.051 Uiso 0.50 1 calc PR C 1
C10B C 0.6477(4) 0.0955(2) 0.3139(3) 0.077(2) Uani 1 1 d . . .
H10C H 0.6595 0.1244 0.2987 0.093 Uiso 1 1 calc R B .
H10D H 0.5874 0.0925 0.3085 0.093 Uiso 1 1 calc R . .
C11B C 0.8207(4) 0.18336(19) 0.6156(4) 0.0669(18) Uani 1 1 d . . .
C12B C 0.8123(4) 0.18503(17) 0.5252(5) 0.0653(17) Uani 1 1 d . B .
C13B C 0.74079(8) 0.21144(5) 0.48982(12) 0.0494(13) Uani 1 1 d G . .
C14B C 0.70939(8) 0.22462(5) 0.55595(12) 0.0527(14) Uani 1 1 d G B .
C15B C 0.75659(8) 0.20842(5) 0.63186(12) 0.0616(16) Uani 1 1 d G B .
C16B C 0.89163(7) 0.15916(7) 0.67393(14) 0.130(4) Uani 1 1 d G B .
H1 H 0.9325 0.1790 0.7064 0.195 Uiso 1 1 calc R . .
H2 H 0.9183 0.1411 0.6405 0.195 Uiso 1 1 calc R . .
H3 H 0.8697 0.1419 0.7125 0.195 Uiso 1 1 calc R . .
C17B C 0.8657(5) 0.1642(3) 0.4770(7) 0.120(4) Uani 1 1 d . . .
H4 H 0.8366 0.1637 0.4171 0.180 Uiso 1 1 calc R B .
H5 H 0.8778 0.1354 0.4973 0.180 Uiso 1 1 calc R . .
H6 H 0.9179 0.1798 0.4850 0.180 Uiso 1 1 calc R . .
C18B C 0.70736(10) 0.22455(5) 0.39788(13) 0.085(2) Uani 1 1 d G B .
H7 H 0.6465 0.2238 0.3827 0.128 Uiso 1 1 calc R . .
H8 H 0.7281 0.2052 0.3618 0.128 Uiso 1 1 calc R . .
H9 H 0.7260 0.2531 0.3903 0.128 Uiso 1 1 calc R . .
C19B C 0.6374(5) 0.25368(19) 0.5527(5) 0.090(2) Uani 1 1 d . . .
H10 H 0.6557 0.2828 0.5514 0.135 Uiso 1 1 calc R B .
H11 H 0.6167 0.2493 0.6026 0.135 Uiso 1 1 calc R . .
H12 H 0.5929 0.2478 0.5020 0.135 Uiso 1 1 calc R . .
C20B C 0.7481(6) 0.2150(2) 0.7195(5) 0.107(3) Uani 1 1 d . . .
H13 H 0.7870 0.2369 0.7473 0.161 Uiso 1 1 calc R B .
H14 H 0.7608 0.1888 0.7513 0.161 Uiso 1 1 calc R . .
H15 H 0.6912 0.2237 0.7171 0.161 Uiso 1 1 calc R . .
O1C O 0.2964(2) 0.08139(11) 0.2926(2) 0.0465(8) Uani 1 1 d . B .
O2C O 0.2178(2) 0.05341(10) 0.3986(2) 0.0491(9) Uani 1 1 d . . .
C1C C 0.41679(6) 0.13706(3) 0.48588(7) 0.0314(10) Uani 1 1 d G . .
C2C C 0.38914(7) 0.12462(4) 0.39863(7) 0.0320(9) Uani 1 1 d G B .
H2C H 0.4150 0.1362 0.3587 0.038 Uiso 1 1 calc R . .
C3C C 0.3246(3) 0.09564(13) 0.3727(3) 0.0367(10) Uani 1 1 d . . .
C4C C 0.2816(3) 0.07996(13) 0.4306(3) 0.0334(10) Uani 1 1 d . B .
C5C C 0.3065(3) 0.09380(12) 0.5153(3) 0.0339(10) Uani 1 1 d . . .
H5C H 0.2763 0.0844 0.5535 0.041 Uiso 1 1 calc R B .
C6C C 0.37540(7) 0.12131(4) 0.54527(8) 0.0290(9) Uani 1 1 d G B .
C7C C 0.39669(8) 0.13300(4) 0.63569(8) 0.0317(9) Uani 1 1 d G . .
H7C1 H 0.3453 0.1361 0.6547 0.038 Uiso 1 1 calc R B .
H7C2 H 0.4266 0.1601 0.6441 0.038 Uiso 1 1 calc R . .
C8C C 0.3447(4) 0.0923(2) 0.2353(4) 0.0683(18) Uani 1 1 d . . .
H8C1 H 0.4050 0.0896 0.2617 0.082 Uiso 1 1 calc R B .
H8C2 H 0.3322 0.1211 0.2130 0.082 Uiso 1 1 calc R . .
C9C C 0.3134(6) 0.0581(3) 0.1645(5) 0.0322(19) Uani 0.50 1 d P . .
H9C1 H 0.3310 0.0688 0.1154 0.039 Uiso 0.50 1 calc PR . .
H9C2 H 0.2521 0.0606 0.1493 0.039 Uiso 0.50 1 calc PR . .
C10C C 0.1751(4) 0.0348(2) 0.4549(4) 0.081(2) Uani 1 1 d . . .
H10E H 0.1327 0.0539 0.4668 0.097 Uiso 1 1 calc R . .
H10F H 0.2140 0.0260 0.5084 0.097 Uiso 1 1 calc R . .
C11C C 0.16997(7) 0.17676(6) 0.35838(12) 0.0639(17) Uani 1 1 d G . .
C12C C 0.16324(7) 0.17591(6) 0.44502(13) 0.0610(16) Uani 1 1 d G B .
C13C C 0.22723(8) 0.20364(5) 0.49319(12) 0.0514(13) Uani 1 1 d G . .
C14C C 0.27218(8) 0.22058(4) 0.44178(11) 0.0471(12) Uani 1 1 d G B .
C15C C 0.23735(8) 0.20534(5) 0.35673(11) 0.0533(14) Uani 1 1 d G B .
C16C C 0.11578(8) 0.15644(7) 0.28348(13) 0.112(3) Uani 1 1 d G B .
H16D H 0.0682 0.1747 0.2594 0.167 Uiso 1 1 calc R . .
H16E H 0.0959 0.1296 0.2996 0.167 Uiso 1 1 calc R . .
H16F H 0.1472 0.1516 0.2417 0.167 Uiso 1 1 calc R . .
C17C C 0.09430(7) 0.15315(6) 0.46965(15) 0.123(4) Uani 1 1 d G . .
H17D H 0.1118 0.1461 0.5296 0.185 Uiso 1 1 calc R B .
H17E H 0.0811 0.1273 0.4366 0.185 Uiso 1 1 calc R . .
H17F H 0.0450 0.1711 0.4588 0.185 Uiso 1 1 calc R . .
C19C C 0.3414(4) 0.25067(18) 0.4692(5) 0.082(2) Uani 1 1 d . . .
H19D H 0.3192 0.2792 0.4671 0.123 Uiso 1 1 calc R B .
H19E H 0.3783 0.2487 0.4317 0.123 Uiso 1 1 calc R . .
H19F H 0.3727 0.2441 0.5268 0.123 Uiso 1 1 calc R . .
C20C C 0.2659(5) 0.2194(2) 0.2820(5) 0.094(2) Uani 1 1 d . . .
H20D H 0.2431 0.2006 0.2345 0.141 Uiso 1 1 calc R B .
H20E H 0.3267 0.2187 0.2957 0.141 Uiso 1 1 calc R . .
H20F H 0.2464 0.2481 0.2668 0.141 Uiso 1 1 calc R . .
C21C C 0.2371(5) 0.2113(2) 0.5858(4) 0.089(2) Uani 1 1 d . B .
H21A H 0.2951 0.2183 0.6129 0.133 Uiso 1 1 calc R . .
H21B H 0.2214 0.1859 0.6116 0.133 Uiso 1 1 calc R . .
H21C H 0.2012 0.2346 0.5929 0.133 Uiso 1 1 calc R . .
S1D S 0.4893(7) 0.0033(2) 0.5511(5) 0.123(3) Uani 0.44 1 d PU . 1
C1D C 0.47339(10) -0.00862(4) 0.43718(13) 0.049(3) Uani 0.67 1 d PG B 2
O1D O 0.40930(10) -0.00091(3) 0.53988(13) 0.121(5) Uani 0.50 1 d PG B 1
O2D O 0.54112(11) -0.02295(4) 0.59996(14) 0.154(6) Uani 0.50 1 d PGU B 1
O3D O 0.50589(8) 0.04597(3) 0.57750(10) 0.072(3) Uani 0.50 1 d PG B 1
F2D F 0.51371(12) -0.05384(3) 0.46466(16) 0.104(4) Uani 0.50 1 d PG B 2
F3D F 0.51988(9) 0.02746(4) 0.40306(11) 0.127(4) Uani 0.50 1 d PGU B 2
F1D F 0.40139(10) -0.00162(4) 0.41848(13) 0.127(5) Uani 0.50 1 d PG B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 46.93(15) . .
C23A Ru1 C24A 39.0 . .
C15A Ru1 C24A 30.07(17) . .
C23A Ru1 C14A 34.80(15) . .
C15A Ru1 C14A 38.64(10) . .
C24A Ru1 C14A 9.83(16) . .
C23A Ru1 C11A 43.87(16) . .
C15A Ru1 C11A 38.61(10) . .
C24A Ru1 C11A 60.27(16) . .
C14A Ru1 C11A 64.17(13) . .
C23A Ru1 C2A 160.66(13) . .
C15A Ru1 C2A 113.75(18) . .
C24A Ru1 C2A 125.06(12) . .
C14A Ru1 C2A 131.85(17) . .
C11A Ru1 C2A 123.96(19) . .
C23A Ru1 C1A 142.94(13) . .
C15A Ru1 C1A 119.25(18) . .
C24A Ru1 C1A 109.07(12) . .
C14A Ru1 C1A 110.03(17) . .
C11A Ru1 C1A 152.2(2) . .
C2A Ru1 C1A 37.98(15) . .
C23A Ru1 C13A 20.15(15) . .
C15A Ru1 C13A 63.83(12) . .
C24A Ru1 C13A 46.05(15) . .
C14A Ru1 C13A 37.85(9) . .
C11A Ru1 C13A 63.30(13) . .
C2A Ru1 C13A 166.65(18) . .
C1A Ru1 C13A 130.19(18) . .
C23A Ru1 C6A 125.71(12) . .
C15A Ru1 C6A 141.20(19) . .
C24A Ru1 C6A 115.07(11) . .
C14A Ru1 C6A 109.56(17) . .
C11A Ru1 C6A 168.90(19) . .
C2A Ru1 C6A 67.13(15) . .
C1A Ru1 C6A 37.08(15) . .
C13A Ru1 C6A 105.97(18) . .
C23A Ru1 C12A 28.58(16) . .
C15A Ru1 C12A 63.80(13) . .
C24A Ru1 C12A 66.49(15) . .
C14A Ru1 C12A 63.31(12) . .
C11A Ru1 C12A 37.81(10) . .
C2A Ru1 C12A 155.12(19) . .
C1A Ru1 C12A 166.5(2) . .
C13A Ru1 C12A 37.39(10) . .
C6A Ru1 C12A 131.7(2) . .
C23A Ru1 C5A 120.95(13) . .
C15A Ru1 C5A 167.16(19) . .
C24A Ru1 C5A 139.15(13) . .
C14A Ru1 C5A 129.87(19) . .
C11A Ru1 C5A 139.0(2) . .
C2A Ru1 C5A 78.21(16) . .
C1A Ru1 C5A 66.89(16) . .
C13A Ru1 C5A 103.43(18) . .
C6A Ru1 C5A 37.33(15) . .
C12A Ru1 C5A 107.52(19) . .
C23A Ru1 C22A 38.0 . .
C15A Ru1 C22A 46.27(17) . .
C24A Ru1 C22A 62.7 . .
C14A Ru1 C22A 64.50(16) . .
C11A Ru1 C22A 11.40(17) . .
C2A Ru1 C22A 133.18(14) . .
C1A Ru1 C22A 163.49(13) . .
C13A Ru1 C22A 55.80(16) . .
C6A Ru1 C22A 158.33(13) . .
C12A Ru1 C22A 26.64(17) . .
C5A Ru1 C22A 129.09(13) . .
C12B Ru2 C11B 39.2(2) . .
C12B Ru2 C14B 63.31(15) . .
C11B Ru2 C14B 62.99(17) . .
C12B Ru2 C13B 38.84(18) . .
C11B Ru2 C13B 64.56(16) . .
C14B Ru2 C13B 37.1 . .
C12B Ru2 C15B 63.88(17) . .
C11B Ru2 C15B 37.7(2) . .
C14B Ru2 C15B 37.1 . .
C13B Ru2 C15B 62.9 . .
C12B Ru2 C2B 131.43(18) . .
C11B Ru2 C2B 107.52(16) . .
C14B Ru2 C2B 146.02(8) . .
C13B Ru2 C2B 170.27(6) . .
C15B Ru2 C2B 114.82(7) . .
C12B Ru2 C1B 164.2(2) . .
C11B Ru2 C1B 125.86(18) . .
C14B Ru2 C1B 118.52(7) . .
C13B Ru2 C1B 151.13(7) . .
C15B Ru2 C1B 107.34(7) . .
C2B Ru2 C1B 37.9 . .
C12B Ru2 C6B 158.1(2) . .
C11B Ru2 C6B 157.4(2) . .
C14B Ru2 C6B 107.78(11) . .
C13B Ru2 C6B 121.82(12) . .
C15B Ru2 C6B 122.33(12) . .
C2B Ru2 C6B 67.72(11) . .
C1B Ru2 C6B 37.65(11) . .
C12B Ru2 C5B 126.28(19) . .
C11B Ru2 C5B 164.5(2) . .
C14B Ru2 C5B 119.47(6) . .
C13B Ru2 C5B 107.42(6) . .
C15B Ru2 C5B 152.46(7) . .
C2B Ru2 C5B 78.8 . .
C1B Ru2 C5B 67.8 . .
C6B Ru2 C5B 38.10(11) . .
C12B Ru2 C3B 110.82(18) . .
C11B Ru2 C3B 111.3(2) . .
C14B Ru2 C3B 173.76(11) . .
C13B Ru2 C3B 139.39(12) . .
C15B Ru2 C3B 139.58(12) . .
C2B Ru2 C3B 36.06(11) . .
C1B Ru2 C3B 66.47(11) . .
C6B Ru2 C3B 78.45(15) . .
C5B Ru2 C3B 65.29(11) . .
C12B Ru2 C4B 108.64(19) . .
C11B Ru2 C4B 133.0(2) . .
C14B Ru2 C4B 146.27(12) . .
C13B Ru2 C4B 115.28(12) . .
C15B Ru2 C4B 170.71(12) . .
C2B Ru2 C4B 65.25(12) . .
C1B Ru2 C4B 78.54(11) . .
C6B Ru2 C4B 66.73(15) . .
C5B Ru2 C4B 36.24(12) . .
C3B Ru2 C4B 35.69(15) . .
C11C Ru3 C12C 39.5 . .
C11C Ru3 C15C 39.0 . .
C12C Ru3 C15C 64.8 . .
C11C Ru3 C13C 65.0 . .
C12C Ru3 C13C 38.9 . .
C15C Ru3 C13C 63.3 . .
C11C Ru3 C14C 65.3 . .
C12C Ru3 C14C 64.2 . .
C15C Ru3 C14C 38.7 . .
C13C Ru3 C14C 36.6 . .
C11C Ru3 C1C 159.24(8) . .
C12C Ru3 C1C 156.61(8) . .
C15C Ru3 C1C 122.85(6) . .
C13C Ru3 C1C 121.06(7) . .
C14C Ru3 C1C 106.81(6) . .
C11C Ru3 C5C 130.68(13) . .
C12C Ru3 C5C 107.25(12) . .
C15C Ru3 C5C 169.70(12) . .
C13C Ru3 C5C 115.33(13) . .
C14C Ru3 C5C 145.55(13) . .
C1C Ru3 C5C 67.09(12) . .
C11C Ru3 C2C 126.60(8) . .
C12C Ru3 C2C 165.25(8) . .
C15C Ru3 C2C 107.29(6) . .
C13C Ru3 C2C 150.71(7) . .
C14C Ru3 C2C 118.34(6) . .
C1C Ru3 C2C 38.1 . .
C5C Ru3 C2C 78.84(12) . .
C11C Ru3 C6C 163.26(7) . .
C12C Ru3 C6C 125.05(7) . .
C15C Ru3 C6C 152.35(7) . .
C13C Ru3 C6C 106.81(7) . .
C14C Ru3 C6C 117.67(7) . .
C1C Ru3 C6C 37.5 . .
C5C Ru3 C6C 37.44(12) . .
C2C Ru3 C6C 67.9 . .
C11C Ru3 C3C 108.41(13) . .
C12C Ru3 C3C 133.69(13) . .
C15C Ru3 C3C 114.39(13) . .
C13C Ru3 C3C 172.49(12) . .
C14C Ru3 C3C 145.56(12) . .
C1C Ru3 C3C 66.39(12) . .
C5C Ru3 C3C 65.58(16) . .
C2C Ru3 C3C 36.02(12) . .
C6C Ru3 C3C 78.52(12) . .
C11C Ru3 C4C 109.47(12) . .
C12C Ru3 C4C 110.93(12) . .
C15C Ru3 C4C 137.93(12) . .
C13C Ru3 C4C 140.74(12) . .
C14C Ru3 C4C 174.56(12) . .
C1C Ru3 C4C 78.62(11) . .
C5C Ru3 C4C 36.59(16) . .
C2C Ru3 C4C 65.71(12) . .
C6C Ru3 C4C 66.79(11) . .
C3C Ru3 C4C 36.10(16) . .
C3A O1A C8A 117.6(4) . .
C4A O2A C10A 116.9(4) . .
C6A C1A C2A 118.4(4) . .
C6A C1A C7C 124.6(3) . .
C2A C1A C7C 116.9(3) . .
C6A C1A Ru1 71.7(2) . .
C2A C1A Ru1 70.7(2) . .
C7C C1A Ru1 128.9(2) . .
C3A C2A C1A 122.1(4) . .
C3A C2A Ru1 76.0(3) . .
C1A C2A Ru1 71.3(2) . .
O1A C3A C2A 125.0(4) . .
O1A C3A C4A 116.1(4) . .
C2A C3A C4A 118.9(4) . .
O1A C3A Ru1 131.7(3) . .
C2A C3A Ru1 67.8(2) . .
C4A C3A Ru1 72.7(2) . .
O2A C4A C5A 125.1(4) . .
O2A C4A C3A 115.6(4) . .
C5A C4A C3A 119.3(4) . .
O2A C4A Ru1 131.5(3) . .
C5A C4A Ru1 68.1(2) . .
C3A C4A Ru1 71.7(2) . .
C4A C5A C6A 121.5(4) . .
C4A C5A Ru1 75.6(3) . .
C6A C5A Ru1 71.0(2) . .
C1A C6A C5A 119.5(4) . .
C1A C6A C7A 123.3(4) . .
C5A C6A C7A 117.2(4) . .
C1A C6A Ru1 71.2(2) . .
C5A C6A Ru1 71.6(2) . .
C7A C6A Ru1 128.5(3) . .
C6A C7A C1B 109.7(3) . .
O1A C8A C9A 101.3(5) . .
C10B C9A C8A 130.5(7) 3_656 .
O2A C10A C9C 103.0(6) . 3_656
C12A C11A C15A 108.0 . .
C12A C11A C16A 131.2 . .
C15A C11A C16A 120.8 . .
C12A C11A Ru1 73.1(3) . .
C15A C11A Ru1 69.4(2) . .
C16A C11A Ru1 121.25(19) . .
C13A C12A C11A 108.0 . .
C13A C12A C17A 122.3(7) . .
C11A C12A C17A 129.5(7) . .
C13A C12A Ru1 71.2(2) . .
C11A C12A Ru1 69.1(2) . .
C17A C12A Ru1 129.4(7) . .
C12A C13A C14A 108.0 . .
C12A C13A C18A 128.8(7) . .
C14A C13A C18A 123.2(7) . .
C12A C13A Ru1 71.4(2) . .
C14A C13A Ru1 69.1(2) . .
C18A C13A Ru1 126.5(6) . .
C13A C14A C15A 108.0 . .
C13A C14A C19A 110.3(10) . .
C15A C14A C19A 141.3(11) . .
C13A C14A Ru1 73.1(3) . .
C15A C14A Ru1 69.5(2) . .
C19A C14A Ru1 127.6(13) . .
C14A C15A C11A 108.0 . .
C14A C15A C20A 129.5(7) . .
C11A C15A C20A 122.4(7) . .
C14A C15A Ru1 71.9(2) . .
C11A C15A Ru1 72.0(2) . .
C20A C15A Ru1 124.8(7) . .
C26A C21A C22A 131.2 . .
C26A C21A C25A 120.8 . .
C22A C21A C25A 108.0 . .
C26A C21A Ru1 129.62(6) . .
C22A C21A Ru1 66.1 . .
C25A C21A Ru1 70.7 . .
C23A C22A C21A 108.0 . .
C23A C22A C27A 122.2(8) . .
C21A C22A C27A 129.7(8) . .
C23A C22A Ru1 64.60(6) . .
C21A C22A Ru1 78.78(5) . .
C27A C22A Ru1 120.0(7) . .
C22A C23A C24A 108.0 . .
C22A C23A C28A 122.5(5) . .
C24A C23A C28A 129.5(6) . .
C22A C23A Ru1 77.5 . .
C24A C23A Ru1 73.35(5) . .
C28A C23A Ru1 114.0(5) . .
C25A C24A C23A 108.0 . .
C25A C24A C29A 120.8(9) . .
C23A C24A C29A 131.2(9) . .
C25A C24A Ru1 79.77(5) . .
C23A C24A Ru1 67.6 . .
C29A C24A Ru1 118.6(13) . .
C30A C25A C24A 111.4(7) . .
C30A C25A C21A 140.1(7) . .
C24A C25A C21A 108.0 . .
C30A C25A Ru1 129.0(7) . .
C24A C25A Ru1 64.02(6) . .
C21A C25A Ru1 74.8 . .
C3B O1B C8B 118.0(4) . .
C4B O2B C10B 117.0(3) . .
C6B C1B C2B 118.89(18) . .
C6B C1B C7A 123.7(2) . .
C2B C1B C7A 117.45(17) . .
C6B C1B Ru2 71.53(18) . .
C2B C1B Ru2 71.0 . .
C7A C1B Ru2 129.23(17) . .
C3B C2B C1B 121.39(18) . .
C3B C2B Ru2 75.31(18) . .
C1B C2B Ru2 71.1 . .
O1B C3B C2B 123.5(3) . .
O1B C3B C4B 116.1(4) . .
C2B C3B C4B 120.3(3) . .
O1B C3B Ru2 129.1(3) . .
C2B C3B Ru2 68.63(17) . .
C4B C3B Ru2 72.4(2) . .
O2B C4B C5B 123.9(3) . .
O2B C4B C3B 116.4(4) . .
C5B C4B C3B 119.7(3) . .
O2B C4B Ru2 131.3(3) . .
C5B C4B Ru2 68.72(17) . .
C3B C4B Ru2 71.9(2) . .
C4B C5B C6B 121.1(3) . .
C4B C5B Ru2 75.05(18) . .
C6B C5B Ru2 70.94(17) . .
C1B C6B C5B 118.4(3) . .
C1B C6B C7B 124.3(3) . .
C5B C6B C7B 117.3(3) . .
C1B C6B Ru2 70.82(17) . .
C5B C6B Ru2 70.96(17) . .
C7B C6B Ru2 130.6(3) . .
C1C C7B C6B 109.0(3) . .
O1B C8B C9B 101.6(5) . .
C8B C9B C10C 127.4(7) . 3_656
O2B C10B C9A 102.0(5) . 3_656
C15B C11B C12B 107.2(5) . .
C15B C11B C16B 131.8(5) . .
C12B C11B C16B 121.0(6) . .
C15B C11B Ru2 71.8(2) . .
C12B C11B Ru2 70.5(3) . .
C16B C11B Ru2 124.9(3) . .
C13B C12B C11B 106.4(5) . .
C13B C12B C17B 125.9(7) . .
C11B C12B C17B 127.8(7) . .
C13B C12B Ru2 70.9(2) . .
C11B C12B Ru2 70.4(3) . .
C17B C12B Ru2 123.7(4) . .
C14B C13B C12B 107.3(3) . .
C14B C13B C18B 125.3 . .
C12B C13B C18B 127.3(3) . .
C14B C13B Ru2 71.3 . .
C12B C13B Ru2 70.2(2) . .
C18B C13B Ru2 125.9 . .
C13B C14B C15B 110.6 . .
C13B C14B C19B 128.1(3) . .
C15B C14B C19B 121.3(3) . .
C13B C14B Ru2 71.6 . .
C15B C14B Ru2 71.9 . .
C19B C14B Ru2 125.3(3) . .
C14B C15B C11B 108.5(3) . .
C14B C15B C20B 129.7(4) . .
C11B C15B C20B 121.7(5) . .
C14B C15B Ru2 71.1 . .
C11B C15B Ru2 70.5(2) . .
C20B C15B Ru2 125.3(3) . .
C3C O1C C8C 116.5(4) . .
C4C O2C C10C 118.5(4) . .
C6C C1C C2C 119.9 . .
C6C C1C C7B 123.55(17) . .
C2C C1C C7B 116.48(17) . .
C6C C1C Ru3 72.1 . .
C2C C1C Ru3 71.3 . .
C7B C1C Ru3 131.16(17) . .
C3C C2C C1C 120.4(2) . .
C3C C2C Ru3 75.04(19) . .
C1C C2C Ru3 70.6 . .
O1C C3C C2C 124.2(4) . .
O1C C3C C4C 115.2(4) . .
C2C C3C C4C 120.6(4) . .
O1C C3C Ru3 130.7(3) . .
C2C C3C Ru3 68.94(18) . .
C4C C3C Ru3 72.0(2) . .
O2C C4C C5C 125.2(4) . .
O2C C4C C3C 116.1(4) . .
C5C C4C C3C 118.6(4) . .
O2C C4C Ru3 130.1(3) . .
C5C C4C Ru3 68.5(2) . .
C3C C4C Ru3 71.9(2) . .
C4C C5C C6C 122.3(4) . .
C4C C5C Ru3 74.9(2) . .
C6C C5C Ru3 71.86(17) . .
C1C C6C C5C 117.92(19) . .
C1C C6C C7C 124.5 . .
C5C C6C C7C 117.52(19) . .
C1C C6C Ru3 70.4 . .
C5C C6C Ru3 70.69(18) . .
C7C C6C Ru3 127.8 . .
C6C C7C C1A 108.88(16) . .
O1C C8C C9C 100.6(5) . .
C8C C9C C10A 130.5(7) . 3_656
O2C C10C C9B 99.2(6) . 3_656
C15C C11C C12C 106.6 . .
C15C C11C C16C 124.6 . .
C12C C11C C16C 128.5 . .
C15C C11C Ru3 71.6 . .
C12C C11C Ru3 70.6 . .
C16C C11C Ru3 127.0 . .
C13C C12C C11C 106.9 . .
C13C C12C C17C 130.7 . .
C11C C12C C17C 122.1 . .
C13C C12C Ru3 71.5 . .
C11C C12C Ru3 69.9 . .
C17C C12C Ru3 128.5 . .
C14C C13C C12C 110.0 . .
C14C C13C C21C 128.5(3) . .
C12C C13C C21C 121.5(3) . .
C14C C13C Ru3 71.8 . .
C12C C13C Ru3 69.6 . .
C21C C13C Ru3 125.8(3) . .
C13C C14C C15C 108.4 . .
C13C C14C C19C 124.9(3) . .
C15C C14C C19C 126.6(3) . .
C13C C14C Ru3 71.6 . .
C15C C14C Ru3 70.3 . .
C19C C14C Ru3 126.1(3) . .
C11C C15C C14C 108.0 . .
C11C C15C C20C 127.9(3) . .
C14C C15C C20C 124.0(4) . .
C11C C15C Ru3 69.4 . .
C14C C15C Ru3 71.0 . .
C20C C15C Ru3 127.4(3) . .
O2D S1D O1D 120.4(6) . .
O2D S1D O3D 111.9(6) . .
O1D S1D O3D 104.5(6) . .
O2D S1D S1D 103.6(8) . 3_656
O1D S1D S1D 107.2(8) . 3_656
O3D S1D S1D 108.7(7) . 3_656
F1D C1D F3D 109.3 . .
F1D C1D F2D 124.5 . .
F3D C1D F2D 123.3 . .
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(2) .
Ru1 C15A 2.130(7) .
Ru1 C24A 2.161(2) .
Ru1 C14A 2.161(6) .
Ru1 C11A 2.164(6) .
Ru1 C2A 2.200(4) .
Ru1 C1A 2.208(4) .
Ru1 C13A 2.214(6) .
Ru1 C6A 2.214(4) .
Ru1 C12A 2.216(7) .
Ru1 C5A 2.222(5) .
Ru1 C22A 2.2539(13) .
Ru2 C12B 2.178(5) .
Ru2 C11B 2.177(5) .
Ru2 C14B 2.1842(15) .
Ru2 C13B 2.1876(14) .
Ru2 C15B 2.1946(14) .
Ru2 C2B 2.2041(15) .
Ru2 C1B 2.2053(13) .
Ru2 C6B 2.215(4) .
Ru2 C5B 2.2148(13) .
Ru2 C3B 2.289(4) .
Ru2 C4B 2.296(4) .
Ru3 C11C 2.1584(12) .
Ru3 C12C 2.1683(12) .
Ru3 C15C 2.1871(14) .
Ru3 C13C 2.1947(14) .
Ru3 C14C 2.1971(15) .
Ru3 C1C 2.2095(11) .
Ru3 C5C 2.216(4) .
Ru3 C2C 2.2192(13) .
Ru3 C6C 2.2310(13) .
Ru3 C3C 2.297(4) .
Ru3 C4C 2.298(4) .
O1A C3A 1.356(5) .
O1A C8A 1.422(7) .
O2A C4A 1.350(5) .
O2A C10A 1.443(7) .
C1A C6A 1.406(6) .
C1A C2A 1.434(6) .
C1A C7C 1.537(4) .
C2A C3A 1.407(6) .
C3A C4A 1.416(6) .
C4A C5A 1.418(6) .
C5A C6A 1.420(6) .
C6A C7A 1.512(6) .
C7A C1B 1.520(4) .
C8A C9A 1.636(11) .
C9A C10B 1.624(10) 3_656
C10A C9C 1.665(11) 3_656
C11A C12A 1.4200 .
C11A C15A 1.4200 .
C11A C16A 1.5636 .
C12A C13A 1.4200 .
C12A C17A 1.545(12) .
C13A C14A 1.4200 .
C13A C18A 1.513(16) .
C14A C15A 1.4200 .
C14A C19A 1.56(3) .
C15A C20A 1.523(13) .
C21A C26A 1.3006 .
C21A C22A 1.4200 .
C21A C25A 1.4200 .
C22A C23A 1.4200 .
C22A C27A 1.525(13) .
C23A C24A 1.4200 .
C23A C28A 1.756(17) .
C24A C25A 1.4200 .
C24A C29A 1.51(3) .
C25A C30A 1.368(15) .
O1B C3B 1.358(5) .
O1B C8B 1.435(6) .
O2B C4B 1.373(4) .
O2B C10B 1.438(6) .
C1B C6B 1.426(4) .
C1B C2B 1.4327 .
C2B C3B 1.393(4) .
C3B C4B 1.405(6) .
C4B C5B 1.405(5) .
C5B C6B 1.446(4) .
C6B C7B 1.513(6) .
C7B C1C 1.511(4) .
C8B C9B 1.563(11) .
C9B C10C 1.620(11) 3_656
C10B C9A 1.624(10) 3_656
C11B C15B 1.414(7) .
C11B C12B 1.460(9) .
C11B C16B 1.526(6) .
C12B C13B 1.452(7) .
C12B C17B 1.495(9) .
C13B C14B 1.3902 .
C13B C18B 1.5297 .
C14B C15B 1.3923 .
C14B C19B 1.507(7) .
C15B C20B 1.501(7) .
O1C C3C 1.359(6) .
O1C C8C 1.433(6) .
O2C C4C 1.354(5) .
O2C C10C 1.435(7) .
C1C C6C 1.4266 .
C1C C2C 1.4461 .
C2C C3C 1.399(5) .
C3C C4C 1.424(6) .
C4C C5C 1.419(6) .
C5C C6C 1.427(4) .
C6C C7C 1.4862 .
C8C C9C 1.582(10) .
C9C C10A 1.665(11) 3_656
C10C C9B 1.620(11) 3_656
C11C C15C 1.4519 .
C11C C12C 1.4604 .
C11C C16C 1.4762 .
C12C C13C 1.4524 .
C12C C17C 1.5013 .
C13C C14C 1.3783 .
C13C C21C 1.510(7) .
C14C C15C 1.4537 .
C14C C19C 1.479(6) .
C15C C20C 1.499(7) .
S1D O2D 1.317(10) .
S1D O1D 1.304(11) .
S1D O3D 1.433(7) .
S1D S1D 1.823(16) 3_656
C1D F1D 1.1806 .
C1D F3D 1.5701 .
C1D F2D 1.6049 .
