#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:39:52 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180310 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/24/7152471.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_7152471
loop_
_publ_author_name
'Mercer, Darren J.'
'Yacoub, Joe'
'Zhu, Kelong'
'Loeb, Stephanie K.'
'Loeb, Stephen J.'
_publ_section_title
;
 [2]Pseudorotaxanes, [2]rotaxanes and metal-organic rotaxane frameworks
 containing tetra-substituted dibenzo[24]crown-8 wheels.
;
_journal_issue                   30
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              6094
_journal_page_last               6104
_journal_paper_doi               10.1039/c2ob25200g
_journal_volume                  10
_journal_year                    2012
_chemical_formula_sum            'C172 H158 F24 N18 O47 Ru2 S8'
_chemical_formula_weight         4143.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.355(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.248(9)
_cell_length_b                   20.018(10)
_cell_length_c                   28.528(14)
_cell_measurement_reflns_used    65
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.82
_cell_measurement_theta_min      2.11
_cell_volume                     10412(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL XPREP'
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.5423
_diffrn_reflns_av_sigmaI/netI    0.3550
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            61239
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.8618
_exptl_absorpt_correction_T_min  0.5432
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4248
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.359
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.292
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         10811
_refine_ls_number_restraints     596
_refine_ls_restrained_S_all      1.280
_refine_ls_R_factor_all          0.4242
_refine_ls_R_factor_gt           0.2267
_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          0.4545
_refine_ls_wR_factor_ref         0.5573
_reflns_number_gt                3255
_reflns_number_total             10811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ob25200g.txt
_cod_data_source_block           dm62
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7152471
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.58123(17) 2.74553(12) 0.60143(9) 0.0698(11) Uani 1 1 d . . .
N1 N 0.6585(9) 2.6762(8) 0.6240(6) 0.048(6) Uiso 1 1 d G . .
C1 C 0.7264(10) 2.6904(7) 0.6456(6) 0.047(8) Uiso 1 1 d G . .
H1A H 0.7396 2.7353 0.6526 0.056 Uiso 1 1 calc R . .
C2 C 0.7750(8) 2.6389(10) 0.6570(7) 0.091(12) Uiso 1 1 d G . .
H2A H 0.8214 2.6486 0.6717 0.109 Uiso 1 1 calc R . .
C3 C 0.7556(10) 2.5731(9) 0.6467(7) 0.073(10) Uiso 1 1 d G . .
H3A H 0.7888 2.5379 0.6545 0.087 Uiso 1 1 calc R . .
C4 C 0.6877(12) 2.5590(6) 0.6252(7) 0.096(12) Uiso 1 1 d G . .
H4A H 0.6745 2.5140 0.6182 0.116 Uiso 1 1 calc R . .
C5 C 0.6391(8) 2.6105(9) 0.6138(6) 0.047(8) Uiso 1 1 d G . .
C6 C 0.5715(9) 2.6034(10) 0.5898(6) 0.054(9) Uiso 1 1 d G . .
C7 C 0.5410(11) 2.5435(7) 0.5739(7) 0.073(10) Uiso 1 1 d G . .
H7A H 0.5658 2.5025 0.5804 0.088 Uiso 1 1 calc R . .
C8 C 0.4743(12) 2.5435(8) 0.5485(7) 0.094(12) Uiso 1 1 d G . .
H8A H 0.4535 2.5025 0.5377 0.112 Uiso 1 1 calc R . .
C9 C 0.4382(9) 2.6033(11) 0.5390(7) 0.094(12) Uiso 1 1 d G . .
H9A H 0.3926 2.6033 0.5217 0.113 Uiso 1 1 calc R . .
C10 C 0.4687(11) 2.6633(8) 0.5549(7) 0.069(10) Uiso 1 1 d G . .
N2 N 0.5353(11) 2.6633(7) 0.5803(6) 0.065(7) Uiso 1 1 d G . .
C11 C 0.4412(14) 2.7268(9) 0.5511(8) 0.098(13) Uiso 1 1 d G . .
C12 C 0.3724(13) 2.7425(13) 0.5316(9) 0.116(13) Uiso 1 1 d G . .
H12A H 0.3423 2.7084 0.5179 0.139 Uiso 1 1 calc R . .
C13 C 0.3476(11) 2.8082(15) 0.5320(9) 0.156(19) Uiso 1 1 d G . .
H13A H 0.3005 2.8189 0.5186 0.187 Uiso 1 1 calc R . .
C14 C 0.3917(15) 2.8581(10) 0.5519(9) 0.124(15) Uiso 1 1 d G . .
H14A H 0.3747 2.9029 0.5522 0.149 Uiso 1 1 calc R . .
C15 C 0.4605(14) 2.8423(10) 0.5715(8) 0.119(15) Uiso 1 1 d G . .
H15A H 0.4906 2.8764 0.5852 0.143 Uiso 1 1 calc R . .
N3 N 0.4853(10) 2.7767(12) 0.5711(7) 0.078(9) Uiso 1 1 d G . .
N4 N 0.6466(9) 2.7688(10) 0.5463(6) 0.075(8) Uiso 1 1 d G . .
C16 C 0.6498(9) 2.7338(8) 0.5043(7) 0.084(11) Uiso 1 1 d G . .
H16A H 0.6194 2.6959 0.4988 0.101 Uiso 1 1 calc R . .
C17 C 0.6976(11) 2.7544(10) 0.4704(6) 0.077(10) Uiso 1 1 d G . .
H17A H 0.6998 2.7305 0.4417 0.093 Uiso 1 1 calc R . .
C18 C 0.7420(9) 2.8099(10) 0.4785(6) 0.069(10) Uiso 1 1 d G . .
H18A H 0.7746 2.8240 0.4553 0.083 Uiso 1 1 calc R . .
C19 C 0.7388(10) 2.8449(8) 0.5204(7) 0.067(10) Uiso 1 1 d G . .
H19A H 0.7692 2.8829 0.5260 0.080 Uiso 1 1 calc R . .
C20 C 0.6911(11) 2.8243(9) 0.5543(6) 0.072(10) Uiso 1 1 d G . .
C21 C 0.6822(11) 2.8572(10) 0.5989(5) 0.065(9) Uiso 1 1 d G . .
C22 C 0.7193(9) 2.9132(10) 0.6163(7) 0.070(10) Uiso 1 1 d G . .
H22A H 0.7582 2.9319 0.5994 0.085 Uiso 1 1 calc R . .
C23 C 0.6994(10) 2.9419(8) 0.6582(7) 0.069(10) Uiso 1 1 d G . .
C24 C 0.6424(11) 2.9146(9) 0.6829(6) 0.060(9) Uiso 1 1 d G . .
H24A H 0.6288 2.9342 0.7116 0.072 Uiso 1 1 calc R . .
C25 C 0.6053(9) 2.8586(10) 0.6655(7) 0.080(11) Uiso 1 1 d G . .
N5 N 0.6252(10) 2.8299(8) 0.6235(7) 0.084(9) Uiso 1 1 d G . .
C26 C 0.5504(8) 2.8219(8) 0.6861(6) 0.051(8) Uiso 1 1 d G . .
C27 C 0.5115(10) 2.8457(7) 0.7235(6) 0.054(9) Uiso 1 1 d G . .
H27A H 0.5246 2.8871 0.7378 0.065 Uiso 1 1 calc R . .
C28 C 0.4534(10) 2.8089(10) 0.7401(5) 0.078(11) Uiso 1 1 d G . .
H28A H 0.4268 2.8252 0.7656 0.094 Uiso 1 1 calc R . .
C29 C 0.4342(9) 2.7483(9) 0.7192(6) 0.070(9) Uiso 1 1 d G . .
H29A H 0.3944 2.7231 0.7305 0.083 Uiso 1 1 calc R . .
C30 C 0.4730(10) 2.7245(7) 0.6818(6) 0.076(11) Uiso 1 1 d G . .
H30A H 0.4599 2.6831 0.6675 0.092 Uiso 1 1 calc R . .
N6 N 0.5312(9) 2.7613(8) 0.6652(5) 0.052(7) Uiso 1 1 d G . .
C31 C 0.7427(12) 2.9994(8) 0.6771(7) 0.062(9) Uiso 1 1 d G . .
C32 C 0.7072(9) 3.0466(11) 0.7038(7) 0.085(11) Uiso 1 1 d G . .
H32A H 0.6557 3.0439 0.7071 0.102 Uiso 1 1 calc R . .
C33 C 0.7471(12) 3.0978(9) 0.7256(7) 0.082(11) Uiso 1 1 d G . .
H33A H 0.7229 3.1300 0.7439 0.098 Uiso 1 1 calc R . .
C34 C 0.8225(12) 3.1018(9) 0.7208(7) 0.063(9) Uiso 1 1 d G . .
C35 C 0.8580(9) 3.0546(11) 0.6941(7) 0.090(12) Uiso 1 1 d G . .
H35A H 0.9095 3.0573 0.6908 0.108 Uiso 1 1 calc R . .
C36 C 0.8181(12) 3.0034(9) 0.6722(6) 0.069(10) Uiso 1 1 d G . .
H36A H 0.8423 2.9712 0.6540 0.083 Uiso 1 1 calc R . .
C37 C 0.8693(17) 3.1540(15) 0.7469(11) 0.077(10) Uiso 1 1 d . . .
H37A H 0.8410 3.1731 0.7726 0.092 Uiso 1 1 calc R . .
H37B H 0.9134 3.1321 0.7612 0.092 Uiso 1 1 calc R . .
N7 N 0.8923(10) 3.2087(8) 0.7158(5) 0.055(7) Uiso 1 1 d G . .
C38 C 0.8458(8) 3.2625(9) 0.7064(6) 0.062(9) Uiso 1 1 d G . .
H38A H 0.8011 3.2663 0.7221 0.075 Uiso 1 1 calc R . .
C39 C 0.8647(10) 3.3106(8) 0.6739(7) 0.086(11) Uiso 1 1 d G . .
H39A H 0.8330 3.3474 0.6675 0.103 Uiso 1 1 calc R . .
C40 C 0.9301(11) 3.3050(8) 0.6509(6) 0.062(9) Uiso 1 1 d G . .
C41 C 0.9766(9) 3.2512(10) 0.6604(6) 0.060(8) Uiso 1 1 d G . .
H41A H 1.0213 3.2474 0.6446 0.072 Uiso 1 1 calc R . .
C42 C 0.9577(9) 3.2031(8) 0.6928(6) 0.073(10) Uiso 1 1 d G . .
H42A H 0.9894 3.1663 0.6993 0.087 Uiso 1 1 calc R . .
C43 C 0.9462(12) 3.3583(8) 0.6169(6) 0.052(8) Uiso 1 1 d G . .
C44 C 0.8922(8) 3.3982(10) 0.5954(7) 0.077(10) Uiso 1 1 d G . .
H44A H 0.8421 3.3910 0.6017 0.092 Uiso 1 1 calc R . .
C45 C 0.9116(10) 3.4485(9) 0.5647(6) 0.072(10) Uiso 1 1 d G . .
H45A H 0.8747 3.4757 0.5500 0.086 Uiso 1 1 calc R . .
N8 N 0.9849(11) 3.4590(8) 0.5555(6) 0.066(8) Uiso 1 1 d G . .
C46 C 1.0389(8) 3.4191(10) 0.5769(7) 0.080(11) Uiso 1 1 d G . .
H46A H 1.0890 3.4263 0.5706 0.096 Uiso 1 1 calc R . .
C47 C 1.0195(10) 3.3688(9) 0.6076(6) 0.074(10) Uiso 1 1 d G . .
H47A H 1.0564 3.3415 0.6223 0.089 Uiso 1 1 calc R . .
C48 C 1.0059(18) 3.5121(15) 0.5238(9) 0.076(11) Uiso 1 1 d . . .
H48A H 0.9758 3.5524 0.5287 0.091 Uiso 1 1 calc R . .
H48B H 1.0582 3.5238 0.5297 0.091 Uiso 1 1 calc R . .
O7 O 1.0389(14) 3.3266(10) 0.4831(8) 0.097(8) Uani 1 1 d . . .
O8 O 1.1660(13) 3.4225(10) 0.4801(8) 0.085(7) Uani 1 1 d . . .
O9 O 1.1741(14) 3.5192(11) 0.5471(9) 0.110(9) Uani 1 1 d . . .
O10 O 0.8998(12) 3.3525(9) 0.4754(8) 0.078(7) Uani 1 1 d . . .
C49 C 0.9218(12) 3.2971(8) 0.5001(6) 0.057(9) Uiso 1 1 d G . .
C50 C 0.8708(9) 3.2552(11) 0.5199(7) 0.094(11) Uiso 1 1 d G A .
H50A H 0.8199 3.2649 0.5163 0.113 Uiso 1 1 calc R . .
C51 C 0.8942(12) 3.1991(10) 0.5450(7) 0.086(11) Uiso 1 1 d G . .
C52 C 0.9687(13) 3.1849(8) 0.5503(7) 0.070(10) Uiso 1 1 d GDU A .
C53 C 1.0197(9) 3.2269(11) 0.5305(7) 0.078(11) Uiso 1 1 d G . .
H53A H 1.0706 3.2172 0.5341 0.093 Uiso 1 1 calc R A .
C54 C 0.9962(11) 3.2830(10) 0.5054(7) 0.068(10) Uiso 1 1 d G A .
C65 C 0.9994(17) 3.1248(10) 0.5781(10) 0.084(11) Uiso 1 1 d DU . .
H65A H 1.0537 3.1257 0.5795 0.100 Uiso 1 1 calc R A .
H65B H 0.9820 3.1254 0.6105 0.100 Uiso 1 1 calc R . .
O4 O 0.9724(13) 3.0654(9) 0.5531(7) 0.103(8) Uiso 1 1 d DU A .
C66 C 0.9692(12) 3.0053(8) 0.5757(7) 0.082(11) Uiso 1 1 d GD . .
C67 C 0.9995(11) 2.9935(10) 0.6205(7) 0.082(11) Uiso 1 1 d GD A .
H67A H 1.0276 3.0273 0.6362 0.098 Uiso 1 1 calc R . .
C68 C 0.9887(12) 2.9323(12) 0.6421(6) 0.119(15) Uiso 1 1 d GD A .
H68A H 1.0094 2.9242 0.6727 0.143 Uiso 1 1 calc R . .
C69 C 0.9477(13) 2.8829(9) 0.6191(8) 0.111(14) Uiso 1 1 d GD A .
C70 C 0.9174(11) 2.8947(9) 0.5743(8) 0.091(12) Uiso 1 1 d GD A .
H70A H 0.8893 2.8609 0.5586 0.109 Uiso 1 1 calc R . .
C71 C 0.9282(12) 2.9559(11) 0.5527(6) 0.103(13) Uiso 1 1 d GD A .
H71A H 0.9075 2.9639 0.5221 0.123 Uiso 1 1 calc R . .
C72 C 0.928(2) 2.8179(14) 0.6399(11) 0.117(17) Uiso 1 1 d DU . .
O5 O 0.8880(15) 2.7760(11) 0.6222(9) 0.133(10) Uani 1 1 d DU A .
O6 O 0.9611(16) 2.8121(11) 0.6814(9) 0.140(11) Uani 1 1 d DU A .
C73 C 0.952(2) 2.7468(13) 0.7033(13) 0.147(16) Uiso 1 1 d DU . .
H73A H 0.8998 2.7383 0.7091 0.176 Uiso 1 1 calc R A .
H73B H 0.9700 2.7109 0.6828 0.176 Uiso 1 1 calc R . .
C74 C 0.994(3) 2.749(2) 0.7463(12) 0.19(2) Uiso 1 1 d DU A .
H74A H 0.9892 2.7062 0.7628 0.287 Uiso 1 1 calc R . .
H74B H 0.9765 2.7852 0.7658 0.287 Uiso 1 1 calc R . .
H74C H 1.0459 2.7563 0.7399 0.287 Uiso 1 1 calc R . .
C75 C 1.1164(19) 3.3082(16) 0.4856(12) 0.077(11) Uiso 1 1 d . . .
H75A H 1.1233 3.2628 0.4729 0.092 Uiso 1 1 calc R . .
H75B H 1.1361 3.3095 0.5184 0.092 Uiso 1 1 calc R . .
C76 C 1.155(2) 3.3612(17) 0.4551(12) 0.093(12) Uiso 1 1 d . . .
H76A H 1.2033 3.3436 0.4460 0.111 Uiso 1 1 calc R . .
H76B H 1.1250 3.3696 0.4261 0.111 Uiso 1 1 calc R . .
C77 C 1.2260(19) 3.4244(16) 0.5100(12) 0.072(11) Uiso 1 1 d . . .
H77A H 1.2694 3.4075 0.4940 0.086 Uiso 1 1 calc R . .
H77B H 1.2180 3.3958 0.5376 0.086 Uiso 1 1 calc R . .
C78 C 1.239(2) 3.4960(18) 0.5256(14) 0.106(14) Uiso 1 1 d . . .
H78A H 1.2814 3.4983 0.5483 0.127 Uiso 1 1 calc R . .
H78B H 1.2496 3.5244 0.4983 0.127 Uiso 1 1 calc R . .
C79 C 0.809(2) 3.4208(19) 0.4294(13) 0.105(13) Uiso 1 1 d . . .
H79A H 0.8388 3.4167 0.4013 0.126 Uiso 1 1 calc R . .
H79B H 0.7566 3.4202 0.4192 0.126 Uiso 1 1 calc R . .
C80 C 0.826(2) 3.3624(17) 0.4631(13) 0.092(12) Uiso 1 1 d . . .
H80A H 0.7991 3.3699 0.4922 0.111 Uiso 1 1 calc R . .
H80B H 0.8063 3.3209 0.4485 0.111 Uiso 1 1 calc R . .
C55A C 0.845(3) 3.162(3) 0.581(2) 0.012(18) Uiso 0.33 1 d PD A -1
H55A H 0.8749 3.1323 0.6014 0.014 Uiso 0.33 1 calc PR A -1
H55B H 0.8191 3.1947 0.6002 0.014 Uiso 0.33 1 calc PR A -1
O3A O 0.793(3) 3.124(3) 0.5514(18) 0.10(3) Uiso 0.33 1 d PD A -1
C56A C 0.733(2) 3.092(2) 0.5686(17) 0.04(2) Uiso 0.33 1 d PGD A -1
C57A C 0.699(3) 3.042(3) 0.5417(18) 0.05(3) Uiso 0.33 1 d PGD A -1
H57A H 0.7253 3.0210 0.5177 0.064 Uiso 0.33 1 calc PR A -1
C58A C 0.628(3) 3.024(3) 0.5499(19) 0.05(3) Uiso 0.33 1 d PGD A -1
H58A H 0.6046 2.9895 0.5315 0.065 Uiso 0.33 1 calc PR A -1
C59A C 0.590(2) 3.055(3) 0.5851(18) 0.09(3) Uiso 0.33 1 d PGD A -1
C60A C 0.623(2) 3.105(2) 0.6120(16) 0.04(2) Uiso 0.33 1 d PGD A -1
H60A H 0.5976 3.1263 0.6360 0.054 Uiso 0.33 1 calc PR A -1
C61A C 0.695(2) 3.124(2) 0.6038(14) 0.05(3) Uiso 0.33 1 d PGD A -1
H61A H 0.7182 3.1578 0.6222 0.061 Uiso 0.33 1 calc PR A -1
C62A C 0.521(3) 3.027(3) 0.602(2) 0.15(5) Uiso 0.33 1 d PD A -1
O1A O 0.485(4) 2.986(4) 0.580(4) 0.24(6) Uiso 0.33 1 d PD A -1
O2A O 0.485(4) 3.075(4) 0.622(3) 0.19(4) Uiso 0.33 1 d PD A -1
C63A C 0.407(4) 3.059(8) 0.626(9) 0.39(16) Uiso 0.33 1 d PD A -1
H63A H 0.3870 3.0797 0.6539 0.470 Uiso 0.33 1 calc PR A -1
H63B H 0.3787 3.0753 0.5977 0.470 Uiso 0.33 1 calc PR A -1
C64A C 0.403(10) 2.988(9) 0.629(14) 0.6(3) Uiso 0.33 1 d PD A -1
H64A H 0.3521 2.9748 0.6328 0.845 Uiso 0.33 1 calc PR A -1
H64B H 0.4339 2.9726 0.6553 0.845 Uiso 0.33 1 calc PR A -1
H64C H 0.4203 2.9685 0.5996 0.845 Uiso 0.33 1 calc PR A -1
C55B C 0.830(3) 3.147(3) 0.558(2) 0.11(2) Uiso 0.67 1 d PD A -2
H55C H 0.8449 3.1200 0.5861 0.133 Uiso 0.67 1 calc PR A -2
H55D H 0.7837 3.1705 0.5639 0.133 Uiso 0.67 1 calc PR A -2
O3B O 0.824(2) 3.106(2) 0.5156(16) 0.19(2) Uiso 0.67 1 d PD A -2
C56B C 0.768(2) 3.062(2) 0.5082(16) 0.25(5) Uiso 0.67 1 d PGD A -2
C57B C 0.766(2) 3.016(2) 0.4713(15) 0.18(3) Uiso 0.67 1 d PGD A -2
H57B H 0.8058 3.0144 0.4509 0.218 Uiso 0.67 1 calc PR A -2
C58B C 0.706(2) 2.974(2) 0.4644(14) 0.17(3) Uiso 0.67 1 d PGD A -2
H58B H 0.7052 2.9430 0.4392 0.207 Uiso 0.67 1 calc PR A -2
C59B C 0.648(2) 2.977(2) 0.4943(16) 0.17(3) Uiso 0.67 1 d PGD A -2
C60B C 0.650(2) 3.023(3) 0.5312(17) 0.19(4) Uiso 0.67 1 d PGD A -2
H60B H 0.6101 3.0248 0.5516 0.233 Uiso 0.67 1 calc PR A -2
C61B C 0.710(3) 3.065(2) 0.5381(16) 0.18(4) Uiso 0.67 1 d PGD A -2
H61B H 0.7108 3.0961 0.5633 0.211 Uiso 0.67 1 calc PR A -2
C62B C 0.586(3) 2.930(3) 0.491(2) 0.23(4) Uiso 0.67 1 d PD A -2
O1B O 0.532(3) 2.930(3) 0.5142(19) 0.25(3) Uiso 0.67 1 d PD A -2
O2B O 0.584(3) 2.902(3) 0.4496(17) 0.23(3) Uiso 0.67 1 d PD A -2
C63B C 0.534(4) 2.845(4) 0.448(2) 0.23(4) Uiso 0.67 1 d PD A -2
H63C H 0.5477 2.8127 0.4731 0.281 Uiso 0.67 1 calc PR A -2
H63D H 0.4829 2.8600 0.4525 0.281 Uiso 0.67 1 calc PR A -2
C64B C 0.540(5) 2.816(4) 0.403(3) 0.31(6) Uiso 0.67 1 d PD A -2
H64D H 0.5029 2.7805 0.3990 0.471 Uiso 0.67 1 calc PR A -2
H64E H 0.5890 2.7961 0.4011 0.471 Uiso 0.67 1 calc PR A -2
H64F H 0.5325 2.8498 0.3790 0.471 Uiso 0.67 1 calc PR A -2
S1 S 1.0380(7) 3.0381(5) 0.7786(4) 0.132(4) Uani 1 1 d DU . .
O11 O 1.0350(15) 2.9683(6) 0.7681(8) 0.148(7) Uani 1 1 d DU . .
O12 O 0.9875(13) 3.0592(10) 0.8120(7) 0.147(7) Uani 1 1 d DU . .
O13 O 1.0439(15) 3.0805(9) 0.7389(6) 0.142(7) Uani 1 1 d DU . .
C81 C 1.1230(10) 3.0453(10) 0.8104(7) 0.190(8) Uani 1 1 d DU . .
F1 F 1.1785(13) 3.0248(12) 0.7848(9) 0.203(8) Uani 1 1 d DU . .
F2 F 1.1372(14) 3.1089(9) 0.8228(9) 0.197(8) Uani 1 1 d DU . .
F3 F 1.1265(15) 3.0092(11) 0.8503(8) 0.198(8) Uani 1 1 d DU . .
S2 S 0.8154(7) 2.8610(5) 0.9101(5) 0.131(4) Uani 1 1 d DU . .
O14 O 0.7745(15) 2.8085(12) 0.9304(10) 0.188(8) Uani 1 1 d DU . .
O15 O 0.8537(17) 2.9003(12) 0.9424(9) 0.190(8) Uani 1 1 d DU . .
O16 O 0.7793(13) 2.8931(10) 0.8717(7) 0.122(7) Uani 1 1 d DU . .
C82 C 0.8883(14) 2.8139(13) 0.8880(10) 0.252(11) Uani 1 1 d DU . .
F4 F 0.8726(18) 2.7799(13) 0.8494(10) 0.254(12) Uani 1 1 d DU . .
F5 F 0.9137(19) 2.7701(15) 0.9207(11) 0.279(12) Uani 1 1 d DU . .
F6 F 0.9402(16) 2.8617(15) 0.8793(13) 0.281(12) Uani 1 1 d DU . .
S3 S 0.9500(7) 2.5301(5) 0.6968(4) 0.134(4) Uani 1 1 d DU . .
O17 O 0.9510(16) 2.5463(12) 0.6471(7) 0.159(7) Uani 1 1 d DU . .
O18 O 0.9227(15) 2.4675(9) 0.7053(9) 0.146(7) Uani 1 1 d DU . .
O19 O 0.9236(15) 2.5855(10) 0.7223(8) 0.146(7) Uani 1 1 d DU . .
C83 C 1.0454(12) 2.5278(14) 0.7084(11) 0.250(11) Uani 1 1 d DU . .
F7 F 1.0625(17) 2.5097(17) 0.7523(11) 0.273(11) Uani 1 1 d DU . .
F8 F 1.0782(15) 2.4838(16) 0.6804(13) 0.271(11) Uani 1 1 d DU . .
F9 F 1.0760(15) 2.5895(14) 0.7012(13) 0.245(11) Uani 1 1 d DU . .
S4A S 1.2089(18) 3.2811(13) 0.6459(14) 0.178(14) Uani 0.50 1 d PDU B -1
O20A O 1.167(3) 3.260(2) 0.6847(18) 0.182(15) Uani 0.50 1 d PDU B -1
O21A O 1.278(2) 3.251(2) 0.645(3) 0.185(15) Uani 0.50 1 d PDU B -1
O22A O 1.168(3) 3.288(3) 0.6032(16) 0.183(16) Uani 0.50 1 d PDU B -1
C84A C 1.233(2) 3.3633(15) 0.6636(15) 0.228(16) Uani 0.50 1 d PDU B -1
F10A F 1.176(2) 3.402(2) 0.673(2) 0.232(17) Uani 0.50 1 d PDU B -1
F11A F 1.277(3) 3.362(2) 0.7028(17) 0.231(16) Uani 0.50 1 d PDU B -1
F12A F 1.270(3) 3.395(2) 0.6295(17) 0.231(16) Uani 0.50 1 d PDU B -1
S4B S 1.1879(17) 3.2521(12) 0.6445(8) 0.135(9) Uani 0.50 1 d PDU C -2
O20B O 1.152(3) 3.289(2) 0.6804(14) 0.147(12) Uani 0.50 1 d PDU C -2
O21B O 1.2625(19) 3.265(2) 0.6435(19) 0.146(11) Uani 0.50 1 d PDU C -2
O22B O 1.147(3) 3.248(2) 0.6016(12) 0.141(12) Uani 0.50 1 d PDU C -2
C84B C 1.184(2) 3.1701(14) 0.6679(13) 0.202(14) Uani 0.50 1 d PDU C -2
F10B F 1.222(3) 3.162(2) 0.7080(13) 0.209(15) Uani 0.50 1 d PDU C -2
F11B F 1.208(3) 3.1222(18) 0.6389(15) 0.205(15) Uani 0.50 1 d PDU C -2
F12B F 1.112(2) 3.154(2) 0.6760(17) 0.209(15) Uani 0.50 1 d PDU C -2
N1S N 0.784(2) 2.820(2) 0.7314(15) 0.155(17) Uiso 1 1 d . . .
C1S C 0.810(3) 2.858(3) 0.751(2) 0.18(2) Uiso 1 1 d . . .
C2S C 0.853(3) 2.916(3) 0.7750(18) 0.19(2) Uiso 1 1 d . . .
H2SA H 0.8891 2.9332 0.7539 0.284 Uiso 1 1 calc R . .
H2SB H 0.8776 2.8990 0.8037 0.284 Uiso 1 1 calc R . .
H2SC H 0.8186 2.9515 0.7829 0.284 Uiso 1 1 calc R . .
O1W O 0.792(3) 3.172(2) 0.3495(18) 0.118(18) Uiso 0.50 1 d P . .
O2W O 1.0929(18) 2.8861(15) 0.9215(12) 0.172(13) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
N2 Ru1 N5 178.4(9) .
N2 Ru1 N3 76.8(9) .
N5 Ru1 N3 102.0(9) .
N2 Ru1 N1 78.8(8) .
N5 Ru1 N1 102.3(8) .
N3 Ru1 N1 155.7(9) .
N2 Ru1 N4 102.2(8) .
N5 Ru1 N4 79.0(9) .
N3 Ru1 N4 97.0(8) .
N1 Ru1 N4 88.9(7) .
N2 Ru1 N6 101.6(7) .
N5 Ru1 N6 77.2(8) .
N3 Ru1 N6 85.6(8) .
N1 Ru1 N6 98.5(6) .
N4 Ru1 N6 156.1(8) .
C1 N1 C5 120.0 .
C1 N1 Ru1 125.9(10) .
C5 N1 Ru1 114.0(10) .
N1 C1 C2 120.0 .
N1 C1 H1A 120.0 .
C2 C1 H1A 120.0 .
C1 C2 C3 120.0 .
C1 C2 H2A 120.0 .
C3 C2 H2A 120.0 .
C2 C3 C4 120.0 .
C2 C3 H3A 120.0 .
C4 C3 H3A 120.0 .
C5 C4 C3 120.0 .
C5 C4 H4A 120.0 .
C3 C4 H4A 120.0 .
C4 C5 N1 120.0 .
C4 C5 C6 125.6(16) .
N1 C5 C6 114.3(16) .
C7 C6 N2 120.0 .
C7 C6 C5 125.7(16) .
N2 C6 C5 114.3(16) .
C8 C7 C6 120.0 .
C8 C7 H7A 120.0 .
C6 C7 H7A 120.0 .
C7 C8 C9 120.0 .
C7 C8 H8A 120.0 .
C9 C8 H8A 120.0 .
C8 C9 C10 120.0 .
C8 C9 H9A 120.0 .
C10 C9 H9A 120.0 .
C11 C10 N2 110.5(19) .
C11 C10 C9 129.5(19) .
N2 C10 C9 120.0 .
C10 N2 C6 120.0 .
C10 N2 Ru1 121.4(12) .
C6 N2 Ru1 118.5(12) .
C10 C11 C12 124(2) .
C10 C11 N3 116(2) .
C12 C11 N3 120.0 .
C13 C12 C11 120.0 .
C13 C12 H12A 120.0 .
C11 C12 H12A 120.0 .
C12 C13 C14 120.0 .
C12 C13 H13A 120.0 .
C14 C13 H13A 120.0 .
C15 C14 C13 120.0 .
C15 C14 H14A 120.0 .
C13 C14 H14A 120.0 .
C14 C15 N3 120.0 .
C14 C15 H15A 120.0 .
N3 C15 H15A 120.0 .
C15 N3 C11 120.0 .
C15 N3 Ru1 124.4(15) .
C11 N3 Ru1 115.5(15) .
C16 N4 C20 120.0 .
C16 N4 Ru1 126.0(12) .
C20 N4 Ru1 113.9(12) .
C17 C16 N4 120.0 .
C17 C16 H16A 120.0 .
N4 C16 H16A 120.0 .
C16 C17 C18 120.0 .
C16 C17 H17A 120.0 .
C18 C17 H17A 120.0 .
C17 C18 C19 120.0 .
C17 C18 H18A 120.0 .
C19 C18 H18A 120.0 .
C20 C19 C18 120.0 .
C20 C19 H19A 120.0 .
C18 C19 H19A 120.0 .
C19 C20 N4 120.0 .
C19 C20 C21 125.0(17) .
N4 C20 C21 115.0(17) .
C22 C21 N5 120.0 .
C22 C21 C20 127.6(17) .
N5 C21 C20 112.2(17) .
C23 C22 C21 120.0 .
C23 C22 H22A 120.0 .
C21 C22 H22A 120.0 .
C22 C23 C24 120.0 .
C22 C23 C31 118.5(17) .
C24 C23 C31 121.4(17) .
C23 C24 C25 120.0 .
C23 C24 H24A 120.0 .
C25 C24 H24A 120.0 .
N5 C25 C24 120.0 .
N5 C25 C26 111.3(17) .
C24 C25 C26 128.5(17) .
C25 N5 C21 120.0 .
C25 N5 Ru1 120.9(13) .
C21 N5 Ru1 118.8(13) .
C27 C26 N6 120.0 .
C27 C26 C25 122.9(16) .
N6 C26 C25 116.9(16) .
C28 C27 C26 120.0 .
C28 C27 H27A 120.0 .
C26 C27 H27A 120.0 .
C27 C28 C29 120.0 .
C27 C28 H28A 120.0 .
C29 C28 H28A 120.0 .
C30 C29 C28 120.0 .
C30 C29 H29A 120.0 .
C28 C29 H29A 120.0 .
N6 C30 C29 120.0 .
N6 C30 H30A 120.0 .
C29 C30 H30A 120.0 .
C30 N6 C26 120.0 .
C30 N6 Ru1 125.6(10) .
C26 N6 Ru1 113.1(10) .
C32 C31 C36 120.0 .
C32 C31 C23 118.2(17) .
C36 C31 C23 121.5(17) .
C31 C32 C33 120.0 .
C31 C32 H32A 120.0 .
C33 C32 H32A 120.0 .
C34 C33 C32 120.0 .
C34 C33 H33A 120.0 .
C32 C33 H33A 120.0 .
C35 C34 C33 120.0 .
C35 C34 C37 118(2) .
C33 C34 C37 121.8(19) .
C34 C35 C36 120.0 .
C34 C35 H35A 120.0 .
C36 C35 H35A 120.0 .
C35 C36 C31 120.0 .
C35 C36 H36A 120.0 .
C31 C36 H36A 120.0 .
N7 C37 C34 112(2) .
N7 C37 H37A 109.1 .
C34 C37 H37A 109.1 .
N7 C37 H37B 109.1 .
C34 C37 H37B 109.1 .
H37A C37 H37B 107.9 .
C38 N7 C42 120.0 .
C38 N7 C37 120.2(19) .
C42 N7 C37 119.5(18) .
C39 C38 N7 120.0 .
C39 C38 H38A 120.0 .
N7 C38 H38A 120.0 .
C40 C39 C38 120.0 .
C40 C39 H39A 120.0 .
C38 C39 H39A 120.0 .
C39 C40 C41 120.0 .
C39 C40 C43 116.7(16) .
C41 C40 C43 123.3(17) .
C40 C41 C42 120.0 .
C40 C41 H41A 120.0 .
C42 C41 H41A 120.0 .
C41 C42 N7 120.0 .
C41 C42 H42A 120.0 .
N7 C42 H42A 120.0 .
C44 C43 C47 120.0 .
C44 C43 C40 123.1(17) .
C47 C43 C40 116.9(17) .
C43 C44 C45 120.0 .
C43 C44 H44A 120.0 .
C45 C44 H44A 120.0 .
C44 C45 N8 120.0 .
C44 C45 H45A 120.0 .
N8 C45 H45A 120.0 .
C46 N8 C45 120.0 .
C46 N8 C48 119(2) .
C45 N8 C48 121(2) .
C47 C46 N8 120.0 .
C47 C46 H46A 120.0 .
N8 C46 H46A 120.0 .
C46 C47 C43 120.0 .
C46 C47 H47A 120.0 .
C43 C47 H47A 120.0 .
C48 C48 N8 108(3) 3_7<6
C48 C48 H48A 110.2 3_7<6
N8 C48 H48A 110.2 .
C48 C48 H48B 110.2 3_7<6
N8 C48 H48B 110.2 .
H48A C48 H48B 108.5 .
C54 O7 C75 113(2) .
C77 O8 C76 115(3) .
C79 O9 C78 108(3) 3_7<6
C49 O10 C80 120(2) .
O10 C49 C50 120.8(19) .
O10 C49 C54 119.2(19) .
C50 C49 C54 120.0 .
C51 C50 C49 120.0 .
C51 C50 H50A 120.0 .
C49 C50 H50A 120.0 .
C50 C51 C52 120.0 .
C50 C51 C55A 123(3) .
C52 C51 C55A 115(3) .
C50 C51 C55B 115(3) .
C52 C51 C55B 124(3) .
C55A C51 C55B 27(2) .
C51 C52 C53 120.0 .
C51 C52 C65 123(2) .
C53 C52 C65 117(2) .
C54 C53 C52 120.0 .
C54 C53 H53A 120.0 .
C52 C53 H53A 120.0 .
O7 C54 C53 127(2) .
O7 C54 C49 113(2) .
C53 C54 C49 120.0 .
O4 C65 C52 106.1(18) .
O4 C65 H65A 110.5 .
C52 C65 H65A 110.5 .
O4 C65 H65B 110.5 .
C52 C65 H65B 110.5 .
H65A C65 H65B 108.7 .
C66 O4 C65 120.3(17) .
O4 C66 C67 124.1(16) .
O4 C66 C71 115.8(16) .
C67 C66 C71 120.0 .
C66 C67 C68 120.0 .
C66 C67 H67A 120.0 .
C68 C67 H67A 120.0 .
C67 C68 C69 120.0 .
C67 C68 H68A 120.0 .
C69 C68 H68A 120.0 .
C70 C69 C68 120.0 .
C70 C69 C72 115.1(18) .
C68 C69 C72 124.8(18) .
C69 C70 C71 120.0 .
C69 C70 H70A 120.0 .
C71 C70 H70A 120.0 .
C70 C71 C66 120.0 .
C70 C71 H71A 120.0 .
C66 C71 H71A 120.0 .
O5 C72 O6 124(2) .
O5 C72 C69 126(2) .
O6 C72 C69 109(2) .
C72 O6 C73 114(2) .
C74 C73 O6 106.1(14) .
C74 C73 H73A 110.5 .
O6 C73 H73A 110.5 .
C74 C73 H73B 110.5 .
O6 C73 H73B 110.5 .
H73A C73 H73B 108.7 .
C73 C74 H74A 109.5 .
C73 C74 H74B 109.5 .
H74A C74 H74B 109.5 .
C73 C74 H74C 109.5 .
H74A C74 H74C 109.5 .
H74B C74 H74C 109.5 .
O7 C75 C76 105(3) .
O7 C75 H75A 110.7 .
C76 C75 H75A 110.7 .
O7 C75 H75B 110.7 .
C76 C75 H75B 110.7 .
H75A C75 H75B 108.8 .
O8 C76 C75 111(3) .
O8 C76 H76A 109.4 .
C75 C76 H76A 109.4 .
O8 C76 H76B 109.4 .
C75 C76 H76B 109.4 .
H76A C76 H76B 108.0 .
O8 C77 C78 109(3) .
O8 C77 H77A 109.9 .
C78 C77 H77A 109.9 .
O8 C77 H77B 109.9 .
C78 C77 H77B 109.9 .
H77A C77 H77B 108.3 .
O9 C78 C77 108(3) .
O9 C78 H78A 110.1 .
C77 C78 H78A 110.1 .
O9 C78 H78B 110.1 .
C77 C78 H78B 110.1 .
H78A C78 H78B 108.4 .
O9 C79 C80 109(3) 3_7<6
O9 C79 H79A 110.0 3_7<6
C80 C79 H79A 110.0 .
O9 C79 H79B 110.0 3_7<6
C80 C79 H79B 110.0 .
H79A C79 H79B 108.3 .
O10 C80 C79 116(3) .
O10 C80 H80A 108.4 .
C79 C80 H80A 108.4 .
O10 C80 H80B 108.4 .
C79 C80 H80B 108.4 .
H80A C80 H80B 107.5 .
O3A C55A C51 105(4) .
O3A C55A H55A 110.8 .
C51 C55A H55A 110.8 .
O3A C55A H55B 110.8 .
C51 C55A H55B 110.8 .
H55A C55A H55B 108.9 .
C56A O3A C55A 123(3) .
O3A C56A C57A 118(2) .
O3A C56A C61A 119(2) .
C57A C56A C61A 120.00(7) .
C58A C57A C56A 120.0 .
C58A C57A H57A 120.0 .
C56A C57A H57A 120.0 .
C57A C58A C59A 120.0 .
C57A C58A H58A 120.0 .
C59A C58A H58A 120.0 .
C60A C59A C58A 120.00(6) .
C60A C59A C62A 117(2) .
C58A C59A C62A 122(2) .
C59A C60A C61A 120.0 .
C59A C60A H60A 120.0 .
C61A C60A H60A 120.0 .
C60A C61A C56A 120.0 .
C60A C61A H61A 120.0 .
C56A C61A H61A 120.0 .
O1A C62A O2A 118(4) .
O1A C62A C59A 122(4) .
O2A C62A C59A 108(3) .
C62A O2A C63A 111(4) .
C64A C63A O2A 106(3) .
C64A C63A H63A 110.5 .
O2A C63A H63A 110.5 .
C64A C63A H63B 110.5 .
O2A C63A H63B 110.5 .
H63A C63A H63B 108.7 .
C63A C64A H64A 109.5 .
C63A C64A H64B 109.5 .
H64A C64A H64B 109.5 .
C63A C64A H64C 109.5 .
H64A C64A H64C 109.5 .
H64B C64A H64C 109.5 .
O3B C55B C51 101(4) .
O3B C55B H55C 111.5 .
C51 C55B H55C 111.5 .
O3B C55B H55D 111.5 .
C51 C55B H55D 111.5 .
H55C C55B H55D 109.3 .
C56B O3B C55B 121(3) .
O3B C56B C57B 122(2) .
O3B C56B C61B 118(2) .
C57B C56B C61B 120.00(7) .
C56B C57B C58B 120.00(7) .
C56B C57B H57B 120.0 .
C58B C57B H57B 120.0 .
C59B C58B C57B 120.0 .
C59B C58B H58B 120.0 .
C57B C58B H58B 120.0 .
C58B C59B C60B 120.00(6) .
C58B C59B C62B 123(2) .
C60B C59B C62B 117(2) .
C59B C60B C61B 120.00(7) .
C59B C60B H60B 120.0 .
C61B C60B H60B 120.0 .
C60B C61B C56B 120.0 .
C60B C61B H61B 120.0 .
C56B C61B H61B 120.0 .
O1B C62B O2B 120(4) .
O1B C62B C59B 128(4) .
O2B C62B C59B 108(3) .
C62B O2B C63B 111(3) .
C64B C63B O2B 106(3) .
C64B C63B H63C 110.5 .
O2B C63B H63C 110.5 .
C64B C63B H63D 110.5 .
O2B C63B H63D 110.5 .
H63C C63B H63D 108.7 .
C63B C64B H64D 109.5 .
C63B C64B H64E 109.5 .
H64D C64B H64E 109.5 .
C63B C64B H64F 109.5 .
H64D C64B H64F 109.5 .
H64E C64B H64F 109.5 .
O12 S1 O13 115.4(10) .
O12 S1 O11 114.4(10) .
O13 S1 O11 114.9(10) .
O12 S1 C81 102.1(14) .
O13 S1 C81 105.4(14) .
O11 S1 C81 102.3(13) .
F1 C81 F2 107.1(13) .
F1 C81 F3 106.6(13) .
F2 C81 F3 106.5(13) .
F1 C81 S1 111.2(17) .
F2 C81 S1 111.6(16) .
F3 C81 S1 113.5(16) .
O15 S2 O16 117.8(15) .
O15 S2 O14 114.1(18) .
O16 S2 O14 114.7(16) .
O15 S2 C82 100.0(16) .
O16 S2 C82 107.4(14) .
O14 S2 C82 99.6(14) .
F4 C82 F5 107(2) .
F4 C82 F6 110(2) .
F5 C82 F6 111(2) .
F4 C82 S2 116(2) .
F5 C82 S2 110.0(19) .
F6 C82 S2 103.2(18) .
O18 S3 O19 119.3(16) .
O18 S3 O17 113.2(16) .
O19 S3 O17 110.1(15) .
O18 S3 C83 107.8(15) .
O19 S3 C83 106.1(15) .
O17 S3 C83 97.9(14) .
F7 C83 F8 107(2) .
F7 C83 F9 108(2) .
F8 C83 F9 108(2) .
F7 C83 S3 112(2) .
F8 C83 S3 111(2) .
F9 C83 S3 110.7(19) .
O21A S4A O22A 118(2) .
O21A S4A O20A 113(2) .
O22A S4A O20A 115(2) .
O21A S4A C84A 102(2) .
O22A S4A C84A 106(2) .
O20A S4A C84A 100.6(19) .
F10A C84A F11A 106(3) .
F10A C84A F12A 107(3) .
F11A C84A F12A 107(3) .
F10A C84A S4A 115(2) .
F11A C84A S4A 111(2) .
F12A C84A S4A 111(2) .
O21B S4B O22B 119(2) .
O21B S4B O20B 113(2) .
O22B S4B O20B 114(2) .
O21B S4B C84B 104(2) .
O22B S4B C84B 103.9(19) .
O20B S4B C84B 100.0(18) .
F10B C84B F11B 106(3) .
F10B C84B F12B 107(3) .
F11B C84B F12B 106(3) .
F10B C84B S4B 114(2) .
F11B C84B S4B 114(2) .
F12B C84B S4B 110(2) .
N1S C1S C2S 175(7) .
C1S C2S H2SA 109.5 .
C1S C2S H2SB 109.5 .
H2SA C2S H2SB 109.5 .
C1S C2S H2SC 109.5 .
H2SA C2S H2SC 109.5 .
H2SB C2S H2SC 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N2 1.933(14) .
Ru1 N5 1.962(14) .
Ru1 N3 2.019(18) .
Ru1 N1 2.062(13) .
Ru1 N4 2.066(14) .
Ru1 N6 2.093(13) .
N1 C1 1.3900 .
N1 C5 1.3900 .
C1 C2 1.3900 .
C1 H1A 0.9500 .
C2 C3 1.3900 .
C2 H2A 0.9500 .
C3 C4 1.3900 .
C3 H3A 0.9500 .
C4 C5 1.3900 .
C4 H4A 0.9500 .
C5 C6 1.394(19) .
C6 C7 1.3900 .
C6 N2 1.3900 .
C7 C8 1.3900 .
C7 H7A 0.9500 .
C8 C9 1.3900 .
C8 H8A 0.9500 .
C9 C10 1.3900 .
C9 H9A 0.9500 .
C10 C11 1.37(2) .
C10 N2 1.3900 .
C11 C12 1.3900 .
C11 N3 1.3900 .
C12 C13 1.3900 .
C12 H12A 0.9500 .
C13 C14 1.3900 .
C13 H13A 0.9500 .
C14 C15 1.3900 .
C14 H14A 0.9500 .
C15 N3 1.3900 .
C15 H15A 0.9500 .
N4 C16 1.3900 .
N4 C20 1.3900 .
C16 C17 1.3900 .
C16 H16A 0.9500 .
C17 C18 1.3900 .
C17 H17A 0.9500 .
C18 C19 1.3900 .
C18 H18A 0.9500 .
C19 C20 1.3900 .
C19 H19A 0.9500 .
C20 C21 1.446(19) .
C21 C22 1.3900 .
C21 N5 1.3900 .
C22 C23 1.3900 .
C22 H22A 0.9500 .
C23 C24 1.3900 .
C23 C31 1.485(19) .
C24 C25 1.3900 .
C24 H24A 0.9500 .
C25 N5 1.3900 .
C25 C26 1.392(19) .
C26 C27 1.3900 .
C26 N6 1.3900 .
C27 C28 1.3900 .
C27 H27A 0.9500 .
C28 C29 1.3900 .
C28 H28A 0.9500 .
C29 C30 1.3900 .
C29 H29A 0.9500 .
C30 N6 1.3900 .
C30 H30A 0.9500 .
C31 C32 1.3900 .
C31 C36 1.3900 .
C32 C33 1.3900 .
C32 H32A 0.9500 .
C33 C34 1.3900 .
C33 H33A 0.9500 .
C34 C35 1.3900 .
C34 C37 1.52(3) .
C35 C36 1.3900 .
C35 H35A 0.9500 .
C36 H36A 0.9500 .
C37 N7 1.48(3) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
N7 C38 1.3900 .
N7 C42 1.3900 .
C38 C39 1.3900 .
C38 H38A 0.9500 .
C39 C40 1.3900 .
C39 H39A 0.9500 .
C40 C41 1.3900 .
C40 C43 1.480(18) .
C41 C42 1.3900 .
C41 H41A 0.9500 .
C42 H42A 0.9500 .
C43 C44 1.3900 .
C43 C47 1.3900 .
C44 C45 1.3900 .
C44 H44A 0.9500 .
C45 N8 1.3900 .
C45 H45A 0.9500 .
N8 C46 1.3900 .
N8 C48 1.46(3) .
C46 C47 1.3900 .
C46 H46A 0.9500 .
C47 H47A 0.9500 .
C48 C48 1.45(5) 3_7<6
C48 H48A 0.9900 .
C48 H48B 0.9900 .
O7 C54 1.35(2) .
O7 C75 1.46(3) .
O8 C77 1.36(3) .
O8 C76 1.43(3) .
O9 C79 1.40(4) 3_7<6
O9 C78 1.43(4) .
O10 C49 1.36(2) .
O10 C80 1.39(4) .
C49 C50 1.3900 .
C49 C54 1.3900 .
C50 C51 1.3900 .
C50 H50A 0.9500 .
C51 C52 1.3900 .
C51 C55A 1.57(6) .
C51 C55B 1.62(6) .
C52 C53 1.3900 .
C52 C65 1.534(17) .
C53 C54 1.3900 .
C53 H53A 0.9500 .
C65 O4 1.463(17) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
O4 C66 1.368(15) .
C66 C67 1.3900 .
C66 C71 1.3900 .
C67 C68 1.3900 .
C67 H67A 0.9500 .
C68 C69 1.3900 .
C68 H68A 0.9500 .
C69 C70 1.3900 .
C69 C72 1.481(18) .
C70 C71 1.3900 .
C70 H70A 0.9500 .
C71 H71A 0.9500 .
C72 O5 1.208(17) .
C72 O6 1.311(17) .
O6 C73 1.461(10) .
C73 C74 1.421(10) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 C76 1.56(4) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 C78 1.52(4) .
C77 H77A 0.9900 .
C77 H77B 0.9900 .
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C79 O9 1.40(4) 3_7<6
C79 C80 1.54(4) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C55A O3A 1.46(3) .
C55A H55A 0.9900 .
C55A H55B 0.9900 .
O3A C56A 1.37(2) .
C56A C57A 1.3900 .
C56A C61A 1.3900 .
C57A C58A 1.3900 .
C57A H57A 0.9500 .
C58A C59A 1.3900 .
C58A H58A 0.9500 .
C59A C60A 1.3900 .
C59A C62A 1.48(3) .
C60A C61A 1.3900 .
C60A H60A 0.9500 .
C61A H61A 0.9500 .
C62A O1A 1.22(3) .
C62A O2A 1.32(3) .
O2A C63A 1.47(2) .
C63A C64A 1.42(2) .
C63A H63A 0.9900 .
C63A H63B 0.9900 .
C64A H64A 0.9800 .
C64A H64B 0.9800 .
C64A H64C 0.9800 .
C55B O3B 1.47(2) .
C55B H55C 0.9900 .
C55B H55D 0.9900 .
O3B C56B 1.37(2) .
C56B C57B 1.3900 .
C56B C61B 1.3900 .
C57B C58B 1.3900 .
C57B H57B 0.9500 .
C58B C59B 1.3900 .
C58B H58B 0.9500 .
C59B C60B 1.3900 .
C59B C62B 1.48(2) .
C60B C61B 1.3900 .
C60B H60B 0.9500 .
C61B H61B 0.9500 .
C62B O1B 1.21(2) .
C62B O2B 1.31(3) .
O2B C63B 1.47(2) .
C63B C64B 1.41(2) .
C63B H63C 0.9900 .
C63B H63D 0.9900 .
C64B H64D 0.9800 .
C64B H64E 0.9800 .
C64B H64F 0.9800 .
S1 O12 1.419(9) .
S1 O13 1.422(9) .
S1 O11 1.429(9) .
S1 C81 1.771(10) .
C81 F1 1.337(10) .
C81 F2 1.344(10) .
C81 F3 1.349(10) .
S2 O15 1.380(16) .
S2 O16 1.409(15) .
S2 O14 1.424(16) .
S2 C82 1.767(19) .
C82 F4 1.316(19) .
C82 F5 1.348(19) .
C82 F6 1.38(2) .
S3 O18 1.375(15) .
S3 O19 1.421(15) .
S3 O17 1.455(16) .
S3 C83 1.759(19) .
C83 F7 1.328(19) .
C83 F8 1.35(2) .
C83 F9 1.37(2) .
S4A O21A 1.397(18) .
S4A O22A 1.408(17) .
S4A O20A 1.433(18) .
S4A C84A 1.77(2) .
C84A F10A 1.32(2) .
C84A F11A 1.35(2) .
C84A F12A 1.37(2) .
S4B O21B 1.385(18) .
S4B O22B 1.413(17) .
S4B O20B 1.439(17) .
S4B C84B 1.78(2) .
C84B F10B 1.33(2) .
C84B F11B 1.35(2) .
C84B F12B 1.37(2) .
N1S C1S 1.04(7) .
C1S C2S 1.54(7) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
