#------------------------------------------------------------------------------
#$Date: 2018-01-16 12:40:40 +0200 (Tue, 16 Jan 2018) $
#$Revision: 205258 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/33/4033358.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_4033358
loop_
_publ_author_name
'Kyle T. Hufziger'
'Fathima Shazna Thowfeik'
'David J. Charboneau'
'Ismael Nieto'
'William G. Dougherty'
'W. Scott Kassel'
'Timothy J. Dudley'
'Edward J. Merino'
'Elizabeth T. Papish'
'Jared J. Paul'
_publ_section_title
;
 Ruthenium Dihydroxybipyridine Complexes are Tumor Activated Prodrugs Due
 to Low pH and Blue Light Induced Ligand Release
;
_journal_name_full               'Journal of Inorganic Biochemistry'
_journal_page_first              103
_journal_page_last               111
_journal_paper_doi               10.1016/j.jinorgbio.2013.10.008
_journal_volume                  130
_journal_year                    2014
_chemical_formula_sum            'C79.5 H90.5 F24 N12.5 O8 P4 Ru2'
_chemical_formula_weight         2131.16
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                107.424(4)
_cell_angle_beta                 100.597(4)
_cell_angle_gamma                105.364(4)
_cell_formula_units_Z            2
_cell_length_a                   15.6613(14)
_cell_length_b                   16.8213(16)
_cell_length_c                   19.0713(17)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.67
_cell_measurement_theta_min      2.58
_cell_volume                     4429.1(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            94387
_diffrn_reflns_theta_full        33.19
_diffrn_reflns_theta_max         33.19
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.9592
_exptl_absorpt_correction_T_min  0.9349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2166
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.694
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1303
_refine_ls_number_reflns         33738
_refine_ls_number_restraints     282
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1111
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0640P)²+0.7680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1482
_reflns_number_gt                20396
_reflns_number_total             33738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Inorg-Biochem-2014-130-1031.cif
_cod_data_source_block           paul017
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C79.50 H90.50 F24 N12.50 O8 P4 Ru2'
_cod_database_code               4033358
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru -0.240531(14) 0.755426(14) 0.856571(11) 0.01652(5) Uani 1 1 d . . .
Ru2 Ru 0.763773(13) 0.739889(14) 0.361971(11) 0.01544(5) Uani 1 1 d . . .
N1 N -0.27490(15) 0.87054(15) 0.87577(12) 0.0194(4) Uani 1 1 d . . .
N2 N -0.12763(14) 0.85004(15) 0.94726(12) 0.0187(4) Uani 1 1 d . . .
N3 N -0.17157(14) 0.77266(15) 0.77799(12) 0.0185(4) Uani 1 1 d . . .
N4 N -0.19396(14) 0.65051(15) 0.83689(12) 0.0195(4) Uani 1 1 d . . .
N5 N -0.31539(15) 0.72834(15) 0.93031(12) 0.0191(4) Uani 1 1 d . . .
N6 N -0.36547(14) 0.66937(14) 0.78093(12) 0.0181(4) Uani 1 1 d . . .
N7 N 0.88123(14) 0.83149(14) 0.45030(11) 0.0170(4) Uani 1 1 d . . .
N8 N 0.73078(14) 0.85669(14) 0.38875(12) 0.0170(4) Uani 1 1 d . . .
N9 N 0.68939(14) 0.71428(14) 0.43656(12) 0.0172(4) Uani 1 1 d . . .
N10 N 0.63801(14) 0.65605(14) 0.28682(11) 0.0165(4) Uani 1 1 d . . .
N11 N 0.82830(14) 0.75564(15) 0.28027(12) 0.0181(4) Uani 1 1 d . . .
N12 N 0.80476(14) 0.63172(15) 0.33692(12) 0.0181(4) Uani 1 1 d . . .
O1 O -0.38186(14) 0.82008(13) 0.76115(11) 0.0279(5) Uani 1 1 d . . .
H1 H -0.4127(16) 0.8315(6) 0.7402(11) 0.042 Uiso 1 1 calc R . .
O2 O -0.02957(13) 0.77324(14) 0.93243(11) 0.0294(5) Uani 1 1 d . . .
H2 H 0.016(2) 0.77126(17) 0.9531(10) 0.044 Uiso 1 1 calc R . .
O3 O 0.96997(14) 0.74565(14) 0.43054(11) 0.0307(5) Uani 1 1 d . . .
H3 H 1.016(2) 0.7422(2) 0.4480(9) 0.046 Uiso 1 1 calc R . .
O4 O 0.60753(13) 0.80686(13) 0.28467(10) 0.0251(5) Uani 1 1 d . . .
H4 H 0.5719(18) 0.8169(5) 0.2700(8) 0.038 Uiso 1 1 calc R . .
P1 P 0.28955(5) 0.52058(5) 0.44930(4) 0.02658(16) Uani 1 1 d . . .
F1 F 0.39006(12) 0.51876(12) 0.48185(10) 0.0349(4) Uani 1 1 d . . .
F2 F 0.30982(14) 0.51165(15) 0.36799(10) 0.0460(5) Uani 1 1 d . . .
F3 F 0.33132(14) 0.62558(13) 0.47588(12) 0.0422(5) Uani 1 1 d . . .
F4 F 0.27116(14) 0.53145(15) 0.53023(11) 0.0485(5) Uani 1 1 d . . .
F5 F 0.24918(15) 0.41545(14) 0.42231(14) 0.0590(6) Uani 1 1 d . . .
F6 F 0.18904(13) 0.52175(17) 0.41637(12) 0.0553(6) Uani 1 1 d . . .
P2 P 0.21595(5) 0.95679(6) 0.76646(4) 0.02781(17) Uani 1 1 d . . .
F7 F 0.11563(12) 0.96414(13) 0.76239(10) 0.0370(4) Uani 1 1 d . . .
F8 F 0.21706(15) 0.99003(18) 0.69572(14) 0.0640(7) Uani 1 1 d . . .
F9 F 0.17077(15) 0.85794(14) 0.70740(13) 0.0567(6) Uani 1 1 d . . .
F10 F 0.21457(19) 0.92545(19) 0.83620(13) 0.0712(8) Uani 1 1 d . . .
F11 F 0.26005(15) 1.05715(15) 0.82420(15) 0.0740(8) Uani 1 1 d . . .
F12 F 0.31610(13) 0.95062(16) 0.76970(12) 0.0531(6) Uani 1 1 d . . .
P3 P 0.29050(6) 0.52747(6) 0.96964(5) 0.03144(18) Uani 1 1 d . . .
F13 F 0.39410(14) 0.52672(15) 0.99451(13) 0.0574(6) Uani 1 1 d . . .
F14 F 0.29196(16) 0.49509(18) 0.88380(12) 0.0674(8) Uani 1 1 d . . .
F15 F 0.33230(14) 0.62749(13) 0.97785(13) 0.0465(5) Uani 1 1 d . . .
F16 F 0.29132(19) 0.5613(2) 1.05696(13) 0.0870(10) Uani 1 1 d . . .
F17 F 0.24988(18) 0.42822(15) 0.96431(17) 0.0837(9) Uani 1 1 d . . .
F18 F 0.18845(14) 0.52735(15) 0.94275(14) 0.0563(6) Uani 1 1 d . . .
P4 P 0.18224(7) 0.90375(8) 0.27400(5) 0.0485(3) Uani 1 1 d . . .
F19 F 0.25585(16) 0.89188(17) 0.33751(14) 0.0697(8) Uani 1 1 d . . .
F20 F 0.21418(16) 1.00608(15) 0.32692(13) 0.0570(6) Uani 1 1 d . . .
F21 F 0.10806(16) 0.87900(16) 0.31840(12) 0.0594(6) Uani 1 1 d . . .
F22 F 0.14989(17) 0.80046(18) 0.22277(14) 0.0815(9) Uani 1 1 d . . .
F23 F 0.2592(2) 0.9221(2) 0.23334(16) 0.0958(11) Uani 1 1 d . . .
F24 F 0.1086(2) 0.9138(2) 0.21361(17) 0.1038(11) Uani 1 1 d . . .
C1 C -0.34001(19) 0.88546(19) 0.82985(15) 0.0230(6) Uani 1 1 d . . .
C2 C -0.3607(2) 0.9629(2) 0.85122(17) 0.0321(7) Uani 1 1 d . . .
H2A H -0.4079 0.9708 0.8177 0.039 Uiso 1 1 calc R . .
C3 C -0.3117(2) 1.0281(2) 0.92175(18) 0.0391(8) Uani 1 1 d . . .
H3A H -0.3256 1.0812 0.9378 0.047 Uiso 1 1 calc R . .
C4 C -0.2421(2) 1.0159(2) 0.96920(17) 0.0335(7) Uani 1 1 d . . .
H4A H -0.2067 1.0609 1.0176 0.040 Uiso 1 1 calc R . .
C5 C -0.22519(19) 0.93725(18) 0.94487(15) 0.0217(5) Uani 1 1 d . . .
C6 C -0.14603(18) 0.92254(18) 0.98730(15) 0.0202(5) Uani 1 1 d . . .
C7 C -0.0914(2) 0.97978(19) 1.06007(15) 0.0254(6) Uani 1 1 d . . .
H7A H -0.1067 1.0289 1.0873 0.030 Uiso 1 1 calc R . .
C8 C -0.01384(19) 0.96371(19) 1.09230(15) 0.0257(6) Uani 1 1 d . . .
H8A H 0.0229 1.0002 1.1433 0.031 Uiso 1 1 calc R . .
C9 C 0.00979(19) 0.89550(19) 1.05087(15) 0.0242(6) Uani 1 1 d . . .
H9A H 0.0644 0.8859 1.0716 0.029 Uiso 1 1 calc R . .
C10 C -0.04808(18) 0.84003(18) 0.97726(15) 0.0211(5) Uani 1 1 d . . .
C11 C -0.16008(18) 0.83996(18) 0.75233(14) 0.0212(5) Uani 1 1 d . . .
H11A H -0.1903 0.8814 0.7682 0.025 Uiso 1 1 calc R . .
C12 C -0.10616(19) 0.8514(2) 0.70385(15) 0.0250(6) Uani 1 1 d . . .
H12A H -0.0992 0.9000 0.6872 0.030 Uiso 1 1 calc R . .
C13 C -0.0625(2) 0.7911(2) 0.67992(17) 0.0301(7) Uani 1 1 d . . .
H13A H -0.0243 0.7981 0.6473 0.036 Uiso 1 1 calc R . .
C14 C -0.0754(2) 0.7204(2) 0.70423(16) 0.0271(6) Uani 1 1 d . . .
H14A H -0.0471 0.6775 0.6875 0.033 Uiso 1 1 calc R . .
C15 C -0.12996(18) 0.71239(18) 0.75333(15) 0.0213(5) Uani 1 1 d . . .
C16 C -0.14486(18) 0.64193(19) 0.78482(15) 0.0217(5) Uani 1 1 d . . .
C17 C -0.1098(2) 0.5738(2) 0.76683(18) 0.0305(7) Uani 1 1 d . . .
H17A H -0.0774 0.5677 0.7291 0.037 Uiso 1 1 calc R . .
C18 C -0.1220(2) 0.5144(2) 0.8039(2) 0.0375(8) Uani 1 1 d . . .
H18A H -0.0974 0.4676 0.7926 0.045 Uiso 1 1 calc R . .
C19 C -0.1705(2) 0.5240(2) 0.8577(2) 0.0350(7) Uani 1 1 d . . .
H19A H -0.1792 0.4842 0.8842 0.042 Uiso 1 1 calc R . .
C20 C -0.20592(19) 0.59155(19) 0.87237(17) 0.0260(6) Uani 1 1 d . . .
H20A H -0.2401 0.5971 0.9088 0.031 Uiso 1 1 calc R . .
C21 C -0.28411(19) 0.75354(19) 1.00714(15) 0.0231(6) Uani 1 1 d . . .
H21A H -0.2198 0.7838 1.0312 0.028 Uiso 1 1 calc R . .
C22 C -0.3409(2) 0.7375(2) 1.05255(16) 0.0275(6) Uani 1 1 d . . .
H22A H -0.3162 0.7577 1.1066 0.033 Uiso 1 1 calc R . .
C23 C -0.4341(2) 0.6918(2) 1.01806(17) 0.0283(6) Uani 1 1 d . . .
H23A H -0.4745 0.6796 1.0480 0.034 Uiso 1 1 calc R . .
C24 C -0.4678(2) 0.66397(19) 0.93924(16) 0.0254(6) Uani 1 1 d . . .
H24A H -0.5318 0.6322 0.9144 0.031 Uiso 1 1 calc R . .
C25 C -0.40756(17) 0.68289(17) 0.89671(15) 0.0193(5) Uani 1 1 d . . .
C26 C -0.43592(17) 0.65245(17) 0.81249(15) 0.0196(5) Uani 1 1 d . . .
C27 C -0.52654(19) 0.60803(19) 0.76685(16) 0.0255(6) Uani 1 1 d . . .
H27A H -0.5757 0.5995 0.7895 0.031 Uiso 1 1 calc R . .
C28 C -0.54448(19) 0.57613(19) 0.68762(16) 0.0258(6) Uani 1 1 d . . .
H28A H -0.6062 0.5470 0.6555 0.031 Uiso 1 1 calc R . .
C29 C -0.47177(19) 0.58716(18) 0.65621(15) 0.0237(6) Uani 1 1 d . . .
H29A H -0.4822 0.5623 0.6023 0.028 Uiso 1 1 calc R . .
C30 C -0.38350(19) 0.63490(18) 0.70432(14) 0.0214(5) Uani 1 1 d . . .
H30A H -0.3336 0.6437 0.6825 0.026 Uiso 1 1 calc R . .
C31 C 0.96154(17) 0.81917(19) 0.47482(15) 0.0206(5) Uani 1 1 d . . .
C32 C 1.02901(18) 0.87831(19) 0.54244(15) 0.0238(6) Uani 1 1 d . . .
H32A H 1.0844 0.8673 0.5587 0.029 Uiso 1 1 calc R . .
C33 C 1.01476(19) 0.95225(19) 0.58508(15) 0.0247(6) Uani 1 1 d . . .
H33A H 1.0591 0.9922 0.6322 0.030 Uiso 1 1 calc R . .
C34 C 0.93470(18) 0.96841(18) 0.55882(15) 0.0219(5) Uani 1 1 d . . .
H34A H 0.9243 1.0203 0.5869 0.026 Uiso 1 1 calc R . .
C35 C 0.87027(17) 0.90775(18) 0.49111(14) 0.0181(5) Uani 1 1 d . . .
C36 C 0.78561(17) 0.92193(17) 0.45743(14) 0.0181(5) Uani 1 1 d . . .
C37 C 0.76506(19) 0.99618(19) 0.49150(16) 0.0257(6) Uani 1 1 d . . .
H37A H 0.8040 1.0396 0.5396 0.031 Uiso 1 1 calc R . .
C38 C 0.6860(2) 1.0063(2) 0.45402(17) 0.0294(7) Uani 1 1 d . . .
H38A H 0.6696 1.0565 0.4766 0.035 Uiso 1 1 calc R . .
C39 C 0.63201(19) 0.94353(19) 0.38442(16) 0.0257(6) Uani 1 1 d . . .
H39A H 0.5783 0.9501 0.3578 0.031 Uiso 1 1 calc R . .
C40 C 0.65652(17) 0.86989(18) 0.35295(15) 0.0199(5) Uani 1 1 d . . .
C41 C 0.71953(19) 0.74500(19) 0.51360(15) 0.0224(6) Uani 1 1 d . . .
H41A H 0.7841 0.7726 0.5377 0.027 Uiso 1 1 calc R . .
C42 C 0.6616(2) 0.7384(2) 0.55919(16) 0.0256(6) Uani 1 1 d . . .
H42A H 0.6858 0.7628 0.6135 0.031 Uiso 1 1 calc R . .
C43 C 0.56760(19) 0.6959(2) 0.52534(16) 0.0255(6) Uani 1 1 d . . .
H43A H 0.5262 0.6908 0.5558 0.031 Uiso 1 1 calc R . .
C44 C 0.53513(19) 0.66086(19) 0.44606(16) 0.0236(6) Uani 1 1 d . . .
H44A H 0.4710 0.6303 0.4215 0.028 Uiso 1 1 calc R . .
C45 C 0.59617(17) 0.67039(17) 0.40266(14) 0.0180(5) Uani 1 1 d . . .
C46 C 0.56859(17) 0.63670(17) 0.31877(15) 0.0182(5) Uani 1 1 d . . .
C47 C 0.47827(18) 0.58838(18) 0.27354(16) 0.0234(6) Uani 1 1 d . . .
H47A H 0.4301 0.5760 0.2967 0.028 Uiso 1 1 calc R . .
C48 C 0.45882(19) 0.55826(19) 0.19417(16) 0.0246(6) Uani 1 1 d . . .
H48A H 0.3971 0.5269 0.1625 0.029 Uiso 1 1 calc R . .
C49 C 0.53089(19) 0.57461(18) 0.16205(15) 0.0233(6) Uani 1 1 d . . .
H49A H 0.5198 0.5522 0.1080 0.028 Uiso 1 1 calc R . .
C50 C 0.61904(18) 0.62394(18) 0.20987(15) 0.0210(5) Uani 1 1 d . . .
H50A H 0.6683 0.6357 0.1877 0.025 Uiso 1 1 calc R . .
C51 C 0.83823(18) 0.82361(18) 0.25533(15) 0.0210(5) Uani 1 1 d . . .
H51A H 0.8139 0.8685 0.2764 0.025 Uiso 1 1 calc R . .
C52 C 0.88280(19) 0.8300(2) 0.19997(16) 0.0258(6) Uani 1 1 d . . .
H52A H 0.8895 0.8789 0.1837 0.031 Uiso 1 1 calc R . .
C53 C 0.9174(2) 0.7648(2) 0.16859(17) 0.0286(6) Uani 1 1 d . . .
H53A H 0.9484 0.7683 0.1306 0.034 Uiso 1 1 calc R . .
C54 C 0.90644(19) 0.6944(2) 0.19306(16) 0.0260(6) Uani 1 1 d . . .
H54A H 0.9291 0.6484 0.1714 0.031 Uiso 1 1 calc R . .
C55 C 0.86216(17) 0.69085(18) 0.24953(15) 0.0197(5) Uani 1 1 d . . .
C56 C 0.84765(18) 0.62039(18) 0.28052(15) 0.0202(5) Uani 1 1 d . . .
C57 C 0.8767(2) 0.5482(2) 0.25667(17) 0.0288(6) Uani 1 1 d . . .
H57A H 0.9051 0.5407 0.2164 0.035 Uiso 1 1 calc R . .
C58 C 0.8638(2) 0.4876(2) 0.29218(19) 0.0357(8) Uani 1 1 d . . .
H58A H 0.8838 0.4381 0.2769 0.043 Uiso 1 1 calc R . .
C59 C 0.8215(2) 0.4993(2) 0.3502(2) 0.0349(7) Uani 1 1 d . . .
H59A H 0.8123 0.4583 0.3755 0.042 Uiso 1 1 calc R . .
C60 C 0.79304(19) 0.57141(19) 0.37056(16) 0.0249(6) Uani 1 1 d . . .
H60A H 0.7637 0.5790 0.4103 0.030 Uiso 1 1 calc R . .
O5 O 0.43861(13) 0.81185(14) 0.24324(12) 0.0305(5) Uani 1 1 d . . .
C61 C 0.4811(3) 0.8577(3) 0.1437(2) 0.0504(10) Uani 1 1 d . . .
H61A H 0.4602 0.8497 0.0896 0.076 Uiso 1 1 calc R . .
H61B H 0.5365 0.8412 0.1526 0.076 Uiso 1 1 calc R . .
H61C H 0.4957 0.9199 0.1758 0.076 Uiso 1 1 calc R . .
C62 C 0.4065(2) 0.8002(3) 0.16372(19) 0.0448(9) Uani 1 1 d . . .
H62A H 0.3503 0.8167 0.1550 0.054 Uiso 1 1 calc R . .
H62B H 0.3906 0.7374 0.1308 0.054 Uiso 1 1 calc R . .
C63 C 0.3708(2) 0.7573(2) 0.2661(2) 0.0369(8) Uani 1 1 d . . .
H63A H 0.3609 0.6940 0.2388 0.044 Uiso 1 1 calc R . .
H63B H 0.3113 0.7672 0.2530 0.044 Uiso 1 1 calc R . .
C64 C 0.4048(3) 0.7810(3) 0.3509(2) 0.0505(10) Uani 1 1 d . . .
H64A H 0.3606 0.7420 0.3670 0.076 Uiso 1 1 calc R . .
H64B H 0.4107 0.8428 0.3776 0.076 Uiso 1 1 calc R . .
H64C H 0.4651 0.7739 0.3637 0.076 Uiso 1 1 calc R . .
O6 O 0.1120(5) 0.7060(5) 0.4769(4) 0.0525(15) Uani 0.620(8) 1 d PDU A 1
C65 C 0.1372(15) 0.6956(9) 0.3529(8) 0.085(4) Uani 0.620(8) 1 d PDU A 1
H65A H 0.1835 0.7062 0.3254 0.127 Uiso 0.620(8) 1 calc PR A 1
H65B H 0.0917 0.7234 0.3408 0.127 Uiso 0.620(8) 1 calc PR A 1
H65C H 0.1060 0.6317 0.3372 0.127 Uiso 0.620(8) 1 calc PR A 1
C66 C 0.1838(10) 0.7348(11) 0.4378(7) 0.053(2) Uani 0.620(8) 1 d PDU A 1
H66A H 0.2085 0.8003 0.4555 0.064 Uiso 0.620(8) 1 calc PR A 1
H66B H 0.2357 0.7134 0.4499 0.064 Uiso 0.620(8) 1 calc PR A 1
C67 C 0.1070(5) 0.6496(5) 0.5046(4) 0.0582(16) Uani 0.620(8) 1 d PDU A 1
H67A H 0.1704 0.6587 0.5333 0.070 Uiso 0.620(8) 1 calc PR A 1
H67B H 0.0848 0.5915 0.4619 0.070 Uiso 0.620(8) 1 calc PR A 1
C68 C 0.0490(8) 0.6438(9) 0.5553(6) 0.074(3) Uani 0.620(8) 1 d PDU A 1
H68A H 0.0437 0.5899 0.5667 0.111 Uiso 0.620(8) 1 calc PR A 1
H68B H -0.0125 0.6418 0.5305 0.111 Uiso 0.620(8) 1 calc PR A 1
H68C H 0.0767 0.6958 0.6032 0.111 Uiso 0.620(8) 1 calc PR A 1
O6' O 0.1303(9) 0.7331(7) 0.4862(7) 0.0439(19) Uani 0.380(8) 1 d PDU A 2
C65' C 0.138(2) 0.6721(12) 0.3525(11) 0.051(3) Uani 0.380(8) 1 d PDU A 2
H65D H 0.1764 0.6817 0.3184 0.077 Uiso 0.380(8) 1 calc PR A 2
H65E H 0.0769 0.6733 0.3315 0.077 Uiso 0.380(8) 1 calc PR A 2
H65F H 0.1325 0.6144 0.3568 0.077 Uiso 0.380(8) 1 calc PR A 2
C66' C 0.1824(17) 0.7427(18) 0.4291(10) 0.049(3) Uani 0.380(8) 1 d PDU A 2
H66C H 0.1883 0.8008 0.4242 0.059 Uiso 0.380(8) 1 calc PR A 2
H66D H 0.2454 0.7428 0.4488 0.059 Uiso 0.380(8) 1 calc PR A 2
C67' C 0.1567(8) 0.7097(8) 0.5408(6) 0.056(2) Uani 0.380(8) 1 d PDU A 2
H67C H 0.1991 0.7632 0.5848 0.067 Uiso 0.380(8) 1 calc PR A 2
H67D H 0.1926 0.6705 0.5250 0.067 Uiso 0.380(8) 1 calc PR A 2
C68' C 0.0835(12) 0.6638(12) 0.5667(10) 0.054(3) Uani 0.380(8) 1 d PDU A 2
H68D H 0.1031 0.6838 0.6228 0.081 Uiso 0.380(8) 1 calc PR A 2
H68E H 0.0707 0.5998 0.5445 0.081 Uiso 0.380(8) 1 calc PR A 2
H68F H 0.0274 0.6769 0.5502 0.081 Uiso 0.380(8) 1 calc PR A 2
O7 O 0.50521(15) 0.85103(16) 0.66222(12) 0.0374(5) Uani 1 1 d . . .
C69 C 0.5283(3) 0.9119(3) 0.5621(2) 0.0588(12) Uani 1 1 d . . .
H69A H 0.5627 0.9649 0.5545 0.088 Uiso 1 1 calc R . .
H69B H 0.4619 0.9003 0.5439 0.088 Uiso 1 1 calc R . .
H69C H 0.5432 0.8610 0.5333 0.088 Uiso 1 1 calc R . .
C70 C 0.5545(3) 0.9264(3) 0.6458(2) 0.0482(9) Uani 1 1 d . . .
H70A H 0.6217 0.9385 0.6639 0.058 Uiso 1 1 calc R . .
H70B H 0.5415 0.9793 0.6748 0.058 Uiso 1 1 calc R . .
C71 C 0.4126(3) 0.8412(3) 0.6575(3) 0.0556(11) Uani 1 1 d . . .
H71A H 0.3781 0.8285 0.6042 0.067 Uiso 1 1 calc R . .
H71B H 0.4084 0.8969 0.6910 0.067 Uiso 1 1 calc R . .
C72 C 0.3708(3) 0.7662(3) 0.6823(2) 0.0531(10) Uani 1 1 d . . .
H72A H 0.3056 0.7587 0.6780 0.080 Uiso 1 1 calc R . .
H72B H 0.4040 0.7799 0.7356 0.080 Uiso 1 1 calc R . .
H72C H 0.3757 0.7114 0.6493 0.080 Uiso 1 1 calc R . .
O8 O 0.1268(11) 0.7521(12) 0.9790(8) 0.0391(13) Uani 0.634(7) 1 d PDU B 1
C73 C 0.1494(5) 0.7440(4) 0.8569(4) 0.0526(18) Uani 0.634(7) 1 d PDU B 1
H73A H 0.1549 0.7041 0.8099 0.079 Uiso 0.634(7) 1 calc PR B 1
H73B H 0.2015 0.7999 0.8768 0.079 Uiso 0.634(7) 1 calc PR B 1
H73C H 0.0914 0.7557 0.8457 0.079 Uiso 0.634(7) 1 calc PR B 1
C74 C 0.1502(9) 0.7020(9) 0.9153(6) 0.053(2) Uani 0.634(7) 1 d PDU B 1
H74A H 0.1052 0.6408 0.8921 0.064 Uiso 0.634(7) 1 calc PR B 1
H74B H 0.2124 0.6989 0.9329 0.064 Uiso 0.634(7) 1 calc PR B 1
C75 C 0.1370(8) 0.7208(11) 1.0412(7) 0.051(2) Uani 0.634(7) 1 d PDU B 1
H75A H 0.1425 0.7684 1.0891 0.061 Uiso 0.634(7) 1 calc PR B 1
H75B H 0.1946 0.7064 1.0481 0.061 Uiso 0.634(7) 1 calc PR B 1
C76 C 0.0559(10) 0.6393(10) 1.0273(8) 0.059(3) Uani 0.634(7) 1 d PDU B 1
H76A H 0.0637 0.6220 1.0721 0.088 Uiso 0.634(7) 1 calc PR B 1
H76B H 0.0531 0.5905 0.9821 0.088 Uiso 0.634(7) 1 calc PR B 1
H76C H -0.0015 0.6525 1.0185 0.088 Uiso 0.634(7) 1 calc PR B 1
O8' O 0.131(2) 0.753(2) 0.9710(15) 0.047(2) Uani 0.366(7) 1 d PDU B 2
C73' C 0.2398(7) 0.7482(7) 0.8989(6) 0.052(3) Uani 0.366(7) 1 d PDU B 2
H73D H 0.2466 0.7202 0.8482 0.078 Uiso 0.366(7) 1 calc PR B 2
H73E H 0.2828 0.7394 0.9378 0.078 Uiso 0.366(7) 1 calc PR B 2
H73F H 0.2536 0.8119 0.9102 0.078 Uiso 0.366(7) 1 calc PR B 2
C74' C 0.1435(13) 0.7077(16) 0.8997(10) 0.051(3) Uani 0.366(7) 1 d PDU B 2
H74C H 0.0996 0.7110 0.8570 0.062 Uiso 0.366(7) 1 calc PR B 2
H74D H 0.1310 0.6445 0.8924 0.062 Uiso 0.366(7) 1 calc PR B 2
C75' C 0.1559(14) 0.7293(18) 1.0347(12) 0.045(3) Uani 0.366(7) 1 d PDU B 2
H75C H 0.1762 0.7826 1.0821 0.053 Uiso 0.366(7) 1 calc PR B 2
H75D H 0.2093 0.7089 1.0312 0.053 Uiso 0.366(7) 1 calc PR B 2
C76' C 0.0791(16) 0.6570(16) 1.0412(13) 0.045(3) Uani 0.366(7) 1 d PDU B 2
H76D H 0.0955 0.6549 1.0926 0.067 Uiso 0.366(7) 1 calc PR B 2
H76E H 0.0709 0.5997 1.0028 0.067 Uiso 0.366(7) 1 calc PR B 2
H76F H 0.0214 0.6698 1.0326 0.067 Uiso 0.366(7) 1 calc PR B 2
C77 C 0.4783(4) 0.8548(3) 0.9223(3) 0.043(4) Uani 0.50 1 d PG C -1
H77 H 0.4665 0.7954 0.8903 0.052 Uiso 0.50 1 calc PR C -1
C78 C 0.4230(3) 0.9014(3) 0.9019(3) 0.0405(16) Uani 0.50 1 d PG C -1
H78 H 0.3735 0.8737 0.8559 0.049 Uiso 0.50 1 calc PR C -1
C79 C 0.4403(4) 0.9884(3) 0.9487(3) 0.039(2) Uani 0.50 1 d PG C -1
H79 H 0.4025 1.0202 0.9347 0.047 Uiso 0.50 1 calc PR C -1
C80 C 0.5128(4) 1.0289(3) 1.0160(3) 0.0401(17) Uani 0.50 1 d PG C -1
C81 C 0.5681(3) 0.9823(3) 1.0365(3) 0.0358(19) Uani 0.50 1 d PG C -1
H81 H 0.6177 1.0100 1.0825 0.043 Uiso 0.50 1 calc PR C -1
C82 C 0.5509(3) 0.8953(3) 0.9896(3) 0.0404(16) Uani 0.50 1 d PG C -1
H82 H 0.5887 0.8635 1.0036 0.048 Uiso 0.50 1 calc PR C -1
C83 C 0.5296(10) 1.1196(10) 1.0660(8) 0.052(3) Uani 0.50 1 d P C -1
N13 N 0.5449(9) 1.1902(6) 1.1040(6) 0.089(4) Uani 0.50 1 d P C -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'
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'
P P 0.1023 0.0942 '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
N4 Ru1 N3 78.91(9) . .
N4 Ru1 N6 87.71(8) . .
N3 Ru1 N6 97.99(8) . .
N4 Ru1 N5 98.40(9) . .
N3 Ru1 N5 175.71(8) . .
N6 Ru1 N5 78.48(9) . .
N4 Ru1 N1 173.93(9) . .
N3 Ru1 N1 96.25(9) . .
N6 Ru1 N1 96.64(8) . .
N5 Ru1 N1 86.64(9) . .
N4 Ru1 N2 98.95(9) . .
N3 Ru1 N2 91.39(8) . .
N6 Ru1 N2 169.41(8) . .
N5 Ru1 N2 92.34(8) . .
N1 Ru1 N2 77.37(9) . .
N12 Ru2 N10 86.02(8) . .
N12 Ru2 N11 78.77(9) . .
N10 Ru2 N11 96.25(8) . .
N12 Ru2 N9 99.39(9) . .
N10 Ru2 N9 78.75(8) . .
N11 Ru2 N9 174.82(8) . .
N12 Ru2 N7 99.44(8) . .
N10 Ru2 N7 171.42(8) . .
N11 Ru2 N7 91.33(8) . .
N9 Ru2 N7 93.76(8) . .
N12 Ru2 N8 176.10(8) . .
N10 Ru2 N8 97.27(8) . .
N11 Ru2 N8 98.73(9) . .
N9 Ru2 N8 83.36(8) . .
N7 Ru2 N8 77.54(8) . .
C1 N1 C5 117.4(2) . .
C1 N1 Ru1 128.10(18) . .
C5 N1 Ru1 114.50(17) . .
C10 N2 C6 117.8(2) . .
C10 N2 Ru1 127.32(18) . .
C6 N2 Ru1 113.72(17) . .
C11 N3 C15 118.1(2) . .
C11 N3 Ru1 125.94(18) . .
C15 N3 Ru1 115.86(18) . .
C20 N4 C16 118.4(2) . .
C20 N4 Ru1 125.57(19) . .
C16 N4 Ru1 116.04(18) . .
C21 N5 C25 117.3(2) . .
C21 N5 Ru1 127.45(18) . .
C25 N5 Ru1 115.15(17) . .
C30 N6 C26 118.8(2) . .
C30 N6 Ru1 125.62(18) . .
C26 N6 Ru1 115.37(17) . .
C31 N7 C35 117.6(2) . .
C31 N7 Ru2 127.15(18) . .
C35 N7 Ru2 114.90(16) . .
C40 N8 C36 117.0(2) . .
C40 N8 Ru2 127.94(18) . .
C36 N8 Ru2 114.36(16) . .
C41 N9 C45 117.5(2) . .
C41 N9 Ru2 127.45(18) . .
C45 N9 Ru2 114.50(16) . .
C50 N10 C46 118.9(2) . .
C50 N10 Ru2 125.32(18) . .
C46 N10 Ru2 115.67(16) . .
C51 N11 C55 119.1(2) . .
C51 N11 Ru2 125.08(18) . .
C55 N11 Ru2 115.81(18) . .
C60 N12 C56 117.8(2) . .
C60 N12 Ru2 126.14(18) . .
C56 N12 Ru2 116.06(18) . .
C1 O1 H1 109.5 . .
C10 O2 H2 109.5 . .
C31 O3 H3 109.5 . .
C40 O4 H4 109.5 . .
F4 P1 F6 89.90(12) . .
F4 P1 F3 89.61(12) . .
F6 P1 F3 90.65(12) . .
F4 P1 F5 90.96(13) . .
F6 P1 F5 90.05(13) . .
F3 P1 F5 179.10(13) . .
F4 P1 F1 90.30(11) . .
F6 P1 F1 179.61(15) . .
F3 P1 F1 89.68(11) . .
F5 P1 F1 89.62(11) . .
F4 P1 F2 178.78(14) . .
F6 P1 F2 90.54(11) . .
F3 P1 F2 89.25(12) . .
F5 P1 F2 90.18(13) . .
F1 P1 F2 89.26(10) . .
F10 P2 F9 91.42(15) . .
F10 P2 F11 89.93(16) . .
F9 P2 F11 178.42(15) . .
F10 P2 F12 90.24(13) . .
F9 P2 F12 90.15(12) . .
F11 P2 F12 90.66(12) . .
F10 P2 F7 90.70(12) . .
F9 P2 F7 90.18(11) . .
F11 P2 F7 88.99(11) . .
F12 P2 F7 178.99(14) . .
F10 P2 F8 179.22(14) . .
F9 P2 F8 89.21(14) . .
F11 P2 F8 89.43(16) . .
F12 P2 F8 90.21(12) . .
F7 P2 F8 88.84(11) . .
F14 P3 F15 90.62(14) . .
F14 P3 F18 89.77(13) . .
F15 P3 F18 91.16(12) . .
F14 P3 F17 91.08(17) . .
F15 P3 F17 178.15(15) . .
F18 P3 F17 89.58(14) . .
F14 P3 F16 178.79(15) . .
F15 P3 F16 88.74(14) . .
F18 P3 F16 91.27(15) . .
F17 P3 F16 89.55(17) . .
F14 P3 F13 88.66(13) . .
F15 P3 F13 88.83(12) . .
F18 P3 F13 178.43(14) . .
F17 P3 F13 90.48(13) . .
F16 P3 F13 90.30(15) . .
F24 P4 F23 93.95(19) . .
F24 P4 F20 91.90(16) . .
F23 P4 F20 91.94(15) . .
F24 P4 F21 90.79(17) . .
F23 P4 F21 174.50(18) . .
F20 P4 F21 90.69(13) . .
F24 P4 F22 89.00(17) . .
F23 P4 F22 89.14(15) . .
F20 P4 F22 178.54(16) . .
F21 P4 F22 88.15(14) . .
F24 P4 F19 178.16(19) . .
F23 P4 F19 87.83(17) . .
F20 P4 F19 88.51(13) . .
F21 P4 F19 87.42(14) . .
F22 P4 F19 90.56(16) . .
O1 C1 N1 114.4(2) . .
O1 C1 C2 122.8(3) . .
N1 C1 C2 122.8(3) . .
C3 C2 C1 118.9(3) . .
C3 C2 H2A 120.6 . .
C1 C2 H2A 120.6 . .
C2 C3 C4 119.7(3) . .
C2 C3 H3A 120.2 . .
C4 C3 H3A 120.2 . .
C5 C4 C3 118.7(3) . .
C5 C4 H4A 120.7 . .
C3 C4 H4A 120.7 . .
N1 C5 C4 122.6(3) . .
N1 C5 C6 114.8(2) . .
C4 C5 C6 122.3(3) . .
N2 C6 C7 122.4(3) . .
N2 C6 C5 114.4(2) . .
C7 C6 C5 123.1(3) . .
C6 C7 C8 118.4(3) . .
C6 C7 H7A 120.8 . .
C8 C7 H7A 120.8 . .
C9 C8 C7 120.1(3) . .
C9 C8 H8A 119.9 . .
C7 C8 H8A 119.9 . .
C8 C9 C10 118.8(3) . .
C8 C9 H9A 120.6 . .
C10 C9 H9A 120.6 . .
O2 C10 N2 115.1(2) . .
O2 C10 C9 122.8(2) . .
N2 C10 C9 122.1(3) . .
N3 C11 C12 122.8(3) . .
N3 C11 H11A 118.6 . .
C12 C11 H11A 118.6 . .
C11 C12 C13 119.1(3) . .
C11 C12 H12A 120.5 . .
C13 C12 H12A 120.5 . .
C14 C13 C12 118.9(3) . .
C14 C13 H13A 120.6 . .
C12 C13 H13A 120.6 . .
C13 C14 C15 119.6(3) . .
C13 C14 H14A 120.2 . .
C15 C14 H14A 120.2 . .
N3 C15 C14 121.5(3) . .
N3 C15 C16 114.6(2) . .
C14 C15 C16 123.8(3) . .
N4 C16 C17 121.3(3) . .
N4 C16 C15 114.5(2) . .
C17 C16 C15 124.2(3) . .
C16 C17 C18 119.7(3) . .
C16 C17 H17A 120.2 . .
C18 C17 H17A 120.2 . .
C17 C18 C19 119.0(3) . .
C17 C18 H18A 120.5 . .
C19 C18 H18A 120.5 . .
C20 C19 C18 119.3(3) . .
C20 C19 H19A 120.3 . .
C18 C19 H19A 120.3 . .
N4 C20 C19 122.3(3) . .
N4 C20 H20A 118.8 . .
C19 C20 H20A 118.8 . .
N5 C21 C22 123.3(3) . .
N5 C21 H21A 118.3 . .
C22 C21 H21A 118.3 . .
C23 C22 C21 118.9(3) . .
C23 C22 H22A 120.5 . .
C21 C22 H22A 120.5 . .
C22 C23 C24 119.0(3) . .
C22 C23 H23A 120.5 . .
C24 C23 H23A 120.5 . .
C23 C24 C25 119.5(3) . .
C23 C24 H24A 120.3 . .
C25 C24 H24A 120.3 . .
N5 C25 C24 121.9(2) . .
N5 C25 C26 114.5(2) . .
C24 C25 C26 123.5(2) . .
N6 C26 C27 121.0(2) . .
N6 C26 C25 114.7(2) . .
C27 C26 C25 124.2(2) . .
C26 C27 C28 119.2(3) . .
C26 C27 H27A 120.4 . .
C28 C27 H27A 120.4 . .
C29 C28 C27 119.3(2) . .
C29 C28 H28A 120.4 . .
C27 C28 H28A 120.4 . .
C28 C29 C30 118.9(3) . .
C28 C29 H29A 120.6 . .
C30 C29 H29A 120.6 . .
N6 C30 C29 122.5(3) . .
N6 C30 H30A 118.8 . .
C29 C30 H30A 118.8 . .
O3 C31 N7 114.8(2) . .
O3 C31 C32 123.0(2) . .
N7 C31 C32 122.2(3) . .
C33 C32 C31 119.3(3) . .
C33 C32 H32A 120.3 . .
C31 C32 H32A 120.3 . .
C32 C33 C34 119.3(3) . .
C32 C33 H33A 120.4 . .
C34 C33 H33A 120.4 . .
C35 C34 C33 118.9(3) . .
C35 C34 H34A 120.5 . .
C33 C34 H34A 120.5 . .
N7 C35 C34 122.4(2) . .
N7 C35 C36 115.3(2) . .
C34 C35 C36 122.4(2) . .
N8 C36 C37 123.0(2) . .
N8 C36 C35 114.8(2) . .
C37 C36 C35 122.2(2) . .
C36 C37 C38 118.5(3) . .
C36 C37 H37A 120.8 . .
C38 C37 H37A 120.8 . .
C39 C38 C37 119.5(3) . .
C39 C38 H38A 120.2 . .
C37 C38 H38A 120.2 . .
C38 C39 C40 119.3(3) . .
C38 C39 H39A 120.4 . .
C40 C39 H39A 120.4 . .
O4 C40 N8 115.1(2) . .
O4 C40 C39 122.2(2) . .
N8 C40 C39 122.7(2) . .
N9 C41 C42 123.3(3) . .
N9 C41 H41A 118.4 . .
C42 C41 H41A 118.4 . .
C41 C42 C43 119.4(3) . .
C41 C42 H42A 120.3 . .
C43 C42 H42A 120.3 . .
C42 C43 C44 118.5(3) . .
C42 C43 H43A 120.8 . .
C44 C43 H43A 120.8 . .
C45 C44 C43 120.0(3) . .
C45 C44 H44A 120.0 . .
C43 C44 H44A 120.0 . .
N9 C45 C44 121.4(2) . .
N9 C45 C46 114.5(2) . .
C44 C45 C46 124.1(2) . .
N10 C46 C47 121.1(2) . .
N10 C46 C45 115.3(2) . .
C47 C46 C45 123.6(2) . .
C48 C47 C46 119.5(3) . .
C48 C47 H47A 120.2 . .
C46 C47 H47A 120.2 . .
C49 C48 C47 118.9(2) . .
C49 C48 H48A 120.5 . .
C47 C48 H48A 120.5 . .
C50 C49 C48 118.9(3) . .
C50 C49 H49A 120.6 . .
C48 C49 H49A 120.6 . .
N10 C50 C49 122.5(3) . .
N10 C50 H50A 118.7 . .
C49 C50 H50A 118.7 . .
N11 C51 C52 121.9(3) . .
N11 C51 H51A 119.1 . .
C52 C51 H51A 119.1 . .
C53 C52 C51 119.5(3) . .
C53 C52 H52A 120.3 . .
C51 C52 H52A 120.3 . .
C52 C53 C54 119.0(3) . .
C52 C53 H53A 120.5 . .
C54 C53 H53A 120.5 . .
C53 C54 C55 119.9(3) . .
C53 C54 H54A 120.1 . .
C55 C54 H54A 120.1 . .
N11 C55 C54 120.7(3) . .
N11 C55 C56 114.7(2) . .
C54 C55 C56 124.7(2) . .
N12 C56 C57 121.7(3) . .
N12 C56 C55 114.6(2) . .
C57 C56 C55 123.6(2) . .
C58 C57 C56 119.1(3) . .
C58 C57 H57A 120.5 . .
C56 C57 H57A 120.5 . .
C57 C58 C59 119.5(3) . .
C57 C58 H58A 120.2 . .
C59 C58 H58A 120.2 . .
C60 C59 C58 118.7(3) . .
C60 C59 H59A 120.6 . .
C58 C59 H59A 120.6 . .
N12 C60 C59 123.1(3) . .
N12 C60 H60A 118.4 . .
C59 C60 H60A 118.4 . .
C63 O5 C62 111.9(2) . .
C62 C61 H61A 109.5 . .
C62 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C62 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
O5 C62 C61 108.9(3) . .
O5 C62 H62A 109.9 . .
C61 C62 H62A 109.9 . .
O5 C62 H62B 109.9 . .
C61 C62 H62B 109.9 . .
H62A C62 H62B 108.3 . .
O5 C63 C64 108.5(3) . .
O5 C63 H63A 110.0 . .
C64 C63 H63A 110.0 . .
O5 C63 H63B 110.0 . .
C64 C63 H63B 110.0 . .
H63A C63 H63B 108.4 . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C67 O6 C66 125.3(9) . .
C65 C66 O6 107.3(11) . .
C65 C66 H66A 110.2 . .
O6 C66 H66A 110.2 . .
C65 C66 H66B 110.2 . .
O6 C66 H66B 110.2 . .
H66A C66 H66B 108.5 . .
O6 C67 C68 118.6(8) . .
O6 C67 H67A 107.7 . .
C68 C67 H67A 107.7 . .
O6 C67 H67B 107.7 . .
C68 C67 H67B 107.7 . .
H67A C67 H67B 107.1 . .
C67' O6' C66' 123.8(15) . .
C66' C65' H65D 109.5 . .
C66' C65' H65E 109.5 . .
H65D C65' H65E 109.5 . .
C66' C65' H65F 109.5 . .
H65D C65' H65F 109.5 . .
H65E C65' H65F 109.5 . .
C65' C66' O6' 113.6(16) . .
C65' C66' H66C 108.8 . .
O6' C66' H66C 108.8 . .
C65' C66' H66D 108.8 . .
O6' C66' H66D 108.8 . .
H66C C66' H66D 107.7 . .
O6' C67' C68' 115.5(11) . .
O6' C67' H67C 108.4 . .
C68' C67' H67C 108.4 . .
O6' C67' H67D 108.4 . .
C68' C67' H67D 108.4 . .
H67C C67' H67D 107.5 . .
C67' C68' H68D 109.5 . .
C67' C68' H68E 109.5 . .
H68D C68' H68E 109.5 . .
C67' C68' H68F 109.5 . .
H68D C68' H68F 109.5 . .
H68E C68' H68F 109.5 . .
C71 O7 C70 114.2(3) . .
C70 C69 H69A 109.5 . .
C70 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C70 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
O7 C70 C69 112.9(3) . .
O7 C70 H70A 109.0 . .
C69 C70 H70A 109.0 . .
O7 C70 H70B 109.0 . .
C69 C70 H70B 109.0 . .
H70A C70 H70B 107.8 . .
O7 C71 C72 109.6(3) . .
O7 C71 H71A 109.8 . .
C72 C71 H71A 109.8 . .
O7 C71 H71B 109.8 . .
C72 C71 H71B 109.8 . .
H71A C71 H71B 108.2 . .
C71 C72 H72A 109.5 . .
C71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C74 O8 C75 112.7(8) . .
O8 C74 C73 110.1(10) . .
O8 C74 H74A 109.6 . .
C73 C74 H74A 109.6 . .
O8 C74 H74B 109.6 . .
C73 C74 H74B 109.6 . .
H74A C74 H74B 108.1 . .
O8 C75 C76 112.0(9) . .
O8 C75 H75A 109.2 . .
C76 C75 H75A 109.2 . .
O8 C75 H75B 109.2 . .
C76 C75 H75B 109.2 . .
H75A C75 H75B 107.9 . .
C75' O8' C74' 119.3(16) . .
C74' C73' H73D 109.5 . .
C74' C73' H73E 109.5 . .
H73D C73' H73E 109.5 . .
C74' C73' H73F 109.5 . .
H73D C73' H73F 109.5 . .
H73E C73' H73F 109.5 . .
O8' C74' C73' 110.0(16) . .
O8' C74' H74C 109.7 . .
C73' C74' H74C 109.7 . .
O8' C74' H74D 109.7 . .
C73' C74' H74D 109.7 . .
H74C C74' H74D 108.2 . .
O8' C75' C76' 114.2(15) . .
O8' C75' H75C 108.7 . .
C76' C75' H75C 108.7 . .
O8' C75' H75D 108.7 . .
C76' C75' H75D 108.7 . .
H75C C75' H75D 107.6 . .
C75' C76' H76D 109.5 . .
C75' C76' H76E 109.5 . .
H76D C76' H76E 109.5 . .
C75' C76' H76F 109.5 . .
H76D C76' H76F 109.5 . .
H76E C76' H76F 109.5 . .
C78 C77 C82 120.0 . .
C78 C77 H77 120.0 . .
C82 C77 H77 120.0 . .
C77 C78 C79 120.0 . .
C77 C78 H78 120.0 . .
C79 C78 H78 120.0 . .
C78 C79 C80 120.0 . .
C78 C79 H79 120.0 . .
C80 C79 H79 120.0 . .
C79 C80 C81 120.0 . .
C79 C80 C83 119.9(6) . .
C81 C80 C83 120.0(7) . .
C82 C81 C80 120.0 . .
C82 C81 H81 120.0 . .
C80 C81 H81 120.0 . .
C81 C82 C77 120.0 . .
C81 C82 H82 120.0 . .
C77 C82 H82 120.0 . .
N13 C83 C80 178(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N4 2.043(2) .
Ru1 N3 2.046(2) .
Ru1 N6 2.053(2) .
Ru1 N5 2.066(2) .
Ru1 N1 2.091(2) .
Ru1 N2 2.094(2) .
Ru2 N12 2.040(2) .
Ru2 N10 2.050(2) .
Ru2 N11 2.050(2) .
Ru2 N9 2.068(2) .
Ru2 N7 2.098(2) .
Ru2 N8 2.103(2) .
N1 C1 1.345(3) .
N1 C5 1.370(3) .
N2 C10 1.347(3) .
N2 C6 1.365(3) .
N3 C11 1.345(3) .
N3 C15 1.360(3) .
N4 C20 1.352(4) .
N4 C16 1.361(3) .
N5 C21 1.349(3) .
N5 C25 1.364(3) .
N6 C30 1.343(3) .
N6 C26 1.357(3) .
N7 C31 1.350(3) .
N7 C35 1.360(3) .
N8 C40 1.343(3) .
N8 C36 1.372(3) .
N9 C41 1.345(3) .
N9 C45 1.375(3) .
N10 C50 1.347(3) .
N10 C46 1.354(3) .
N11 C51 1.348(3) .
N11 C55 1.360(3) .
N12 C60 1.345(3) .
N12 C56 1.362(3) .
O1 C1 1.340(3) .
O1 H1 0.6737 .
O2 C10 1.329(3) .
O2 H2 0.7660 .
O3 C31 1.327(3) .
O3 H3 0.7631 .
O4 C40 1.335(3) .
O4 H4 0.6624 .
P1 F4 1.588(2) .
P1 F6 1.591(2) .
P1 F3 1.592(2) .
P1 F5 1.592(2) .
P1 F1 1.5942(18) .
P1 F2 1.611(2) .
P2 F10 1.572(2) .
P2 F9 1.580(2) .
P2 F11 1.590(2) .
P2 F12 1.590(2) .
P2 F7 1.5980(19) .
P2 F8 1.609(2) .
P3 F14 1.570(2) .
P3 F15 1.583(2) .
P3 F18 1.585(2) .
P3 F17 1.586(2) .
P3 F16 1.587(2) .
P3 F13 1.609(2) .
P4 F24 1.554(3) .
P4 F23 1.562(3) .
P4 F20 1.597(2) .
P4 F21 1.599(3) .
P4 F22 1.602(3) .
P4 F19 1.609(2) .
C1 C2 1.387(4) .
C2 C3 1.375(4) .
C2 H2A 0.9500 .
C3 C4 1.384(4) .
C3 H3A 0.9500 .
C4 C5 1.378(4) .
C4 H4A 0.9500 .
C5 C6 1.472(4) .
C6 C7 1.382(4) .
C7 C8 1.388(4) .
C7 H7A 0.9500 .
C8 C9 1.366(4) .
C8 H8A 0.9500 .
C9 C10 1.401(4) .
C9 H9A 0.9500 .
C11 C12 1.383(4) .
C11 H11A 0.9500 .
C12 C13 1.382(4) .
C12 H12A 0.9500 .
C13 C14 1.381(4) .
C13 H13A 0.9500 .
C14 C15 1.391(4) .
C14 H14A 0.9500 .
C15 C16 1.467(4) .
C16 C17 1.378(4) .
C17 C18 1.381(5) .
C17 H17A 0.9500 .
C18 C19 1.380(5) .
C18 H18A 0.9500 .
C19 C20 1.371(4) .
C19 H19A 0.9500 .
C20 H20A 0.9500 .
C21 C22 1.382(4) .
C21 H21A 0.9500 .
C22 C23 1.379(4) .
C22 H22A 0.9500 .
C23 C24 1.383(4) .
C23 H23A 0.9500 .
C24 C25 1.388(4) .
C24 H24A 0.9500 .
C25 C26 1.471(4) .
C26 C27 1.387(4) .
C27 C28 1.389(4) .
C27 H27A 0.9500 .
C28 C29 1.377(4) .
C28 H28A 0.9500 .
C29 C30 1.379(4) .
C29 H29A 0.9500 .
C30 H30A 0.9500 .
C31 C32 1.394(4) .
C32 C33 1.366(4) .
C32 H32A 0.9500 .
C33 C34 1.389(4) .
C33 H33A 0.9500 .
C34 C35 1.383(3) .
C34 H34A 0.9500 .
C35 C36 1.474(3) .
C36 C37 1.375(4) .
C37 C38 1.390(4) .
C37 H37A 0.9500 .
C38 C39 1.366(4) .
C38 H38A 0.9500 .
C39 C40 1.391(4) .
C39 H39A 0.9500 .
C41 C42 1.374(4) .
C41 H41A 0.9500 .
C42 C43 1.382(4) .
C42 H42A 0.9500 .
C43 C44 1.385(4) .
C43 H43A 0.9500 .
C44 C45 1.383(4) .
C44 H44A 0.9500 .
C45 C46 1.463(3) .
C46 C47 1.389(3) .
C47 C48 1.389(4) .
C47 H47A 0.9500 .
C48 C49 1.384(4) .
C48 H48A 0.9500 .
C49 C50 1.379(4) .
C49 H49A 0.9500 .
C50 H50A 0.9500 .
C51 C52 1.383(4) .
C51 H51A 0.9500 .
C52 C53 1.376(4) .
C52 H52A 0.9500 .
C53 C54 1.380(4) .
C53 H53A 0.9500 .
C54 C55 1.391(4) .
C54 H54A 0.9500 .
C55 C56 1.460(4) .
C56 C57 1.388(4) .
C57 C58 1.375(4) .
C57 H57A 0.9500 .
C58 C59 1.382(4) .
C58 H58A 0.9500 .
C59 C60 1.374(4) .
C59 H59A 0.9500 .
C60 H60A 0.9500 .
O5 C63 1.432(4) .
O5 C62 1.443(4) .
C61 C62 1.495(5) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.498(5) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
O6 C67 1.208(8) .
O6 C66 1.514(9) .
C65 C66 1.503(11) .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.450(10) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
O6' C67' 1.259(12) .
O6' C66' 1.495(12) .
C65' C66' 1.476(15) .
C65' H65D 0.9800 .
C65' H65E 0.9800 .
C65' H65F 0.9800 .
C66' H66C 0.9900 .
C66' H66D 0.9900 .
C67' C68' 1.457(13) .
C67' H67C 0.9900 .
C67' H67D 0.9900 .
C68' H68D 0.9800 .
C68' H68E 0.9800 .
C68' H68F 0.9800 .
O7 C71 1.398(4) .
O7 C70 1.452(4) .
C69 C70 1.499(5) .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 C72 1.508(6) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
O8 C74 1.427(8) .
O8 C75 1.435(8) .
C73 C74 1.485(11) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C75 C76 1.516(10) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
O8' C75' 1.415(13) .
O8' C74' 1.427(13) .
C73' C74' 1.487(17) .
C73' H73D 0.9800 .
C73' H73E 0.9800 .
C73' H73F 0.9800 .
C74' H74C 0.9900 .
C74' H74D 0.9900 .
C75' C76' 1.522(14) .
C75' H75C 0.9900 .
C75' H75D 0.9900 .
C76' H76D 0.9800 .
C76' H76E 0.9800 .
C76' H76F 0.9800 .
C77 C78 1.3900 .
C77 C82 1.3900 .
C77 H77 0.9500 .
C78 C79 1.3900 .
C78 H78 0.9500 .
C79 C80 1.3900 .
C79 H79 0.9500 .
C80 C81 1.3900 .
C80 C83 1.460(15) .
C81 C82 1.3900 .
C81 H81 0.9500 .
C82 H82 0.9500 .
C83 N13 1.124(16) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O7 0.67 1.95 2.609(3) 168.4 1_455
O2 H2 O8 0.77 1.85 2.601(14) 166.0 .
O2 H2 O8' 0.77 1.88 2.62(3) 161.3 .
O3 H3 O6 0.76 1.82 2.567(7) 166.4 1_655
O3 H3 O6' 0.76 1.87 2.629(14) 177.1 1_655
O4 H4 O5 0.66 2.03 2.649(3) 156.5 .
