#------------------------------------------------------------------------------
#$Date: 2019-11-25 07:19:35 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240341 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/96/4129667.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_4129667
loop_
_publ_author_name
'Pinkowicz, Dawid'
'Southerland, Heather I.'
'Avendaño, Carolina'
'Prosvirin, Andrey'
'Sanders, Codi'
'Wernsdorfer, Wolfgang'
'Pedersen, Kasper S.'
'Dreiser, Jan'
'Clérac, Rodolphe'
'Nehrkorn, Joscha'
'Simeoni, Giovanna G.'
'Schnegg, Alexander'
'Holldack, Karsten'
'Dunbar, Kim R.'
_publ_section_title
;
 Cyanide Single-Molecule Magnets Exhibiting Solvent Dependent Reversible
 "On" and "Off" Exchange Bias Behavior.
;
_journal_issue                   45
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14406
_journal_page_last               14422
_journal_paper_doi               10.1021/jacs.5b09378
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C114 H90 N9 O0.4 P6 Ru'
_chemical_formula_weight         1879.24
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.839(3)
_cell_length_b                   20.368(2)
_cell_length_c                   19.348(2)
_cell_measurement_temperature    110(2)
_cell_volume                     9394.5(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39952
_diffrn_reflns_theta_full        26.12
_diffrn_reflns_theta_max         26.12
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3896.8
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         9324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0412
_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)+(0.0330P)²+4.0573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                6725
_reflns_number_total             9324
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja5b09378_si_009.cif
_cod_data_source_block           ppn3rucn6_xprep
_cod_original_cell_volume        9394.3(18)
_cod_original_sg_symbol_H-M      Pbcn
_cod_original_formula_sum        'C114 H90 N9 O0.40 P6 Ru'
_cod_database_code               4129667
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
'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
Ru1 Ru 0.0000 0.227830(14) 0.7500 0.01420(8) Uani 1 2 d S
P1 P 0.46525(3) 0.20450(3) 0.68506(3) 0.01588(15) Uani 1 1 d .
P2 P 0.28571(3) 0.43179(3) 0.01691(3) 0.01677(16) Uani 1 1 d .
P3 P 0.27775(3) 0.53628(3) 0.12263(4) 0.01878(16) Uani 1 1 d .
N2 N -0.13257(9) 0.22575(11) 0.71778(12) 0.0244(5) Uani 1 1 d .
N3 N -0.01974(10) 0.11164(12) 0.85903(11) 0.0244(5) Uani 1 1 d .
N1 N 0.01702(9) 0.33954(11) 0.63392(12) 0.0243(6) Uani 1 1 d .
N5 N 0.5000 0.22757(15) 0.7500 0.0208(7) Uani 1 2 d S
N4 N 0.28015(9) 0.46503(10) 0.09038(10) 0.0186(5) Uani 1 1 d .
C1 C 0.01137(10) 0.29972(13) 0.67603(14) 0.0183(6) Uani 1 1 d .
C2 C -0.08477(11) 0.22690(13) 0.72850(12) 0.0172(6) Uani 1 1 d .
C3 C -0.01252(10) 0.15465(13) 0.82135(13) 0.0169(6) Uani 1 1 d .
C4 C 0.27652(13) 0.21330(15) 0.73038(18) 0.0367(8) Uani 1 1 d .
H1 H 0.2383 0.2152 0.7396 0.044 Uiso 1 1 calc R
C5 C 0.31459(14) 0.21324(18) 0.78334(17) 0.0464(10) Uani 1 1 d .
H5 H 0.3020 0.2156 0.8288 0.056 Uiso 1 1 calc R
C6 C 0.37167(13) 0.20972(16) 0.77026(15) 0.0365(8) Uani 1 1 d .
H6 H 0.3969 0.2102 0.8069 0.044 Uiso 1 1 calc R
C7 C 0.39121(11) 0.20555(13) 0.70345(14) 0.0207(6) Uani 1 1 d .
C8 C 0.51095(13) -0.00077(15) 0.60706(15) 0.0321(7) Uani 1 1 d .
H2 H 0.5202 -0.0426 0.5914 0.039 Uiso 1 1 calc R
C9 C 0.46591(14) 0.00778(15) 0.65071(16) 0.0378(8) Uani 1 1 d .
H7 H 0.4450 -0.0284 0.6648 0.045 Uiso 1 1 calc R
C10 C 0.45161(13) 0.06978(14) 0.67360(15) 0.0330(8) Uani 1 1 d .
H8 H 0.4211 0.0751 0.7031 0.040 Uiso 1 1 calc R
C11 C 0.48250(11) 0.12440(13) 0.65288(13) 0.0184(6) Uani 1 1 d .
C12 C 0.29560(13) 0.21053(18) 0.66330(18) 0.0446(9) Uani 1 1 d .
H4 H 0.2701 0.2117 0.6269 0.053 Uiso 1 1 calc R
C13 C 0.35237(12) 0.20606(17) 0.64976(17) 0.0397(9) Uani 1 1 d .
H3 H 0.3648 0.2034 0.6043 0.048 Uiso 1 1 calc R
C14 C 0.52854(11) 0.11493(14) 0.60905(14) 0.0262(7) Uani 1 1 d .
H10 H 0.5499 0.1507 0.5950 0.031 Uiso 1 1 calc R
C15 C 0.54238(12) 0.05253(15) 0.58654(16) 0.0333(8) Uani 1 1 d .
H9 H 0.5730 0.0465 0.5575 0.040 Uiso 1 1 calc R
C16 C 0.47530(10) 0.26234(13) 0.61675(12) 0.0146(6) Uani 1 1 d .
C17 C 0.48545(11) 0.32752(13) 0.63437(13) 0.0202(6) Uani 1 1 d .
H15 H 0.4890 0.3394 0.6806 0.024 Uiso 1 1 calc R
C18 C 0.49031(12) 0.37475(14) 0.58302(13) 0.0259(7) Uani 1 1 d .
H11 H 0.4963 0.4184 0.5949 0.031 Uiso 1 1 calc R
C19 C 0.48630(11) 0.35700(14) 0.51431(14) 0.0249(7) Uani 1 1 d .
H12 H 0.4909 0.3885 0.4800 0.030 Uiso 1 1 calc R
C20 C 0.47545(11) 0.29280(14) 0.49627(13) 0.0236(6) Uani 1 1 d .
H13 H 0.4721 0.2813 0.4499 0.028 Uiso 1 1 calc R
C21 C 0.46952(11) 0.24539(14) 0.54700(13) 0.0202(6) Uani 1 1 d .
H14 H 0.4617 0.2022 0.5347 0.024 Uiso 1 1 calc R
C22 C 0.37066(14) 0.56477(15) -0.14163(16) 0.0369(8) Uani 1 1 d .
H16 H 0.3881 0.5936 -0.1721 0.044 Uiso 1 1 calc R
C23 C 0.31385(15) 0.55373(15) -0.14644(16) 0.0368(8) Uani 1 1 d .
H25 H 0.2932 0.5746 -0.1808 0.044 Uiso 1 1 calc R
C24 C 0.28714(13) 0.51180(14) -0.10054(14) 0.0280(7) Uani 1 1 d .
H26 H 0.2488 0.5041 -0.1044 0.034 Uiso 1 1 calc R
C25 C 0.31797(12) 0.48122(13) -0.04862(13) 0.0204(6) Uani 1 1 d .
C26 C 0.33766(11) 0.54929(13) 0.17679(13) 0.0186(6) Uani 1 1 d .
C27 C 0.33926(12) 0.60236(13) 0.22241(14) 0.0233(6) Uani 1 1 d .
H22 H 0.3103 0.6329 0.2229 0.028 Uiso 1 1 calc R
C28 C 0.38433(12) 0.60917(14) 0.26700(13) 0.0242(7) Uani 1 1 d .
H21 H 0.3858 0.6447 0.2972 0.029 Uiso 1 1 calc R
C29 C 0.42699(12) 0.56352(14) 0.26681(13) 0.0237(7) Uani 1 1 d .
H17 H 0.4566 0.5677 0.2978 0.028 Uiso 1 1 calc R
C30 C 0.27115(14) 0.68966(15) -0.04844(17) 0.0417(9) Uani 1 1 d .
H18 H 0.2701 0.7192 -0.0850 0.050 Uiso 1 1 calc R
C31 C 0.22321(13) 0.65634(15) -0.02982(16) 0.0355(8) Uani 1 1 d .
H45 H 0.1899 0.6638 -0.0536 0.043 Uiso 1 1 calc R
C32 C 0.22439(12) 0.61184(14) 0.02399(14) 0.0265(7) Uani 1 1 d .
H44 H 0.1921 0.5891 0.0361 0.032 Uiso 1 1 calc R
C33 C 0.27424(12) 0.60111(13) 0.06019(14) 0.0221(6) Uani 1 1 d .
C34 C 0.42605(12) 0.51169(14) 0.22107(14) 0.0246(6) Uani 1 1 d .
H20 H 0.4554 0.4816 0.2205 0.029 Uiso 1 1 calc R
C35 C 0.38145(11) 0.50433(13) 0.17591(13) 0.0202(6) Uani 1 1 d .
H19 H 0.3808 0.4693 0.1450 0.024 Uiso 1 1 calc R
C36 C 0.40176(13) 0.53324(15) -0.09182(15) 0.0320(7) Uani 1 1 d .
H24 H 0.4404 0.5396 -0.0898 0.038 Uiso 1 1 calc R
C37 C 0.37589(12) 0.49208(14) -0.04467(14) 0.0258(7) Uani 1 1 d .
H23 H 0.3970 0.4717 -0.0104 0.031 Uiso 1 1 calc R
C38 C 0.21740(11) 0.40669(13) -0.01358(12) 0.0172(6) Uani 1 1 d .
C39 C 0.21221(11) 0.36473(13) -0.07034(14) 0.0235(6) Uani 1 1 d .
H31 H 0.2441 0.3506 -0.0937 0.028 Uiso 1 1 calc R
C40 C 0.15978(12) 0.34409(14) -0.09193(15) 0.0258(7) Uani 1 1 d .
H30 H 0.1565 0.3155 -0.1292 0.031 Uiso 1 1 calc R
C41 C 0.11242(12) 0.36600(14) -0.05815(14) 0.0252(7) Uani 1 1 d .
H29 H 0.0772 0.3525 -0.0731 0.030 Uiso 1 1 calc R
C42 C 0.11696(12) 0.40779(14) -0.00247(14) 0.0258(7) Uani 1 1 d .
H27 H 0.0848 0.4226 0.0199 0.031 Uiso 1 1 calc R
C43 C 0.16949(11) 0.42791(14) 0.02032(13) 0.0225(6) Uani 1 1 d .
H28 H 0.1725 0.4556 0.0583 0.027 Uiso 1 1 calc R
C44 C 0.32838(10) 0.35958(13) 0.02451(13) 0.0168(6) Uani 1 1 d .
C45 C 0.35209(11) 0.33136(14) -0.03465(13) 0.0212(6) Uani 1 1 d .
H36 H 0.3465 0.3506 -0.0777 0.025 Uiso 1 1 calc R
C46 C 0.38376(11) 0.27481(14) -0.02894(15) 0.0263(7) Uani 1 1 d .
H35 H 0.3994 0.2559 -0.0683 0.032 Uiso 1 1 calc R
C47 C 0.39235(11) 0.24617(14) 0.03486(15) 0.0265(7) Uani 1 1 d .
H34 H 0.4134 0.2078 0.0383 0.032 Uiso 1 1 calc R
C48 C 0.36999(11) 0.27403(14) 0.09335(14) 0.0236(6) Uani 1 1 d .
H33 H 0.3761 0.2546 0.1362 0.028 Uiso 1 1 calc R
C49 C 0.33826(10) 0.33098(13) 0.08886(13) 0.0196(6) Uani 1 1 d .
H32 H 0.3236 0.3500 0.1287 0.024 Uiso 1 1 calc R
C50 C 0.21800(11) 0.54254(13) 0.17909(13) 0.0201(6) Uani 1 1 d .
C51 C 0.20364(12) 0.48770(14) 0.21803(14) 0.0247(6) Uani 1 1 d .
H41 H 0.2225 0.4482 0.2112 0.030 Uiso 1 1 calc R
C52 C 0.16138(12) 0.49176(16) 0.26690(14) 0.0316(7) Uani 1 1 d .
H40 H 0.1524 0.4553 0.2936 0.038 Uiso 1 1 calc R
C53 C 0.13259(13) 0.54973(17) 0.27610(15) 0.0338(8) Uani 1 1 d .
H39 H 0.1040 0.5521 0.3087 0.041 Uiso 1 1 calc R
C54 C 0.14585(13) 0.60400(16) 0.23747(15) 0.0351(8) Uani 1 1 d .
H38 H 0.1258 0.6428 0.2435 0.042 Uiso 1 1 calc R
C55 C 0.18902(12) 0.60138(14) 0.18948(15) 0.0285(7) Uani 1 1 d .
H37 H 0.1986 0.6386 0.1643 0.034 Uiso 1 1 calc R
C56 C 0.32224(12) 0.63584(14) 0.04128(15) 0.0296(7) Uani 1 1 d .
H43 H 0.3555 0.6295 0.0656 0.035 Uiso 1 1 calc R
C57 C 0.32077(14) 0.67951(15) -0.01323(17) 0.0408(9) Uani 1 1 d .
H42 H 0.3531 0.7020 -0.0262 0.049 Uiso 1 1 calc R
O1 O 0.4051(6) -0.0778(8) 0.5641(8) 0.089(5) Uani 0.20 1 d P
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'
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
C3 Ru1 C3 86.92(14) 3_556 .
C3 Ru1 C2 90.01(10) 3_556 .
C3 Ru1 C2 89.23(10) . .
C3 Ru1 C2 89.23(10) 3_556 3_556
C3 Ru1 C2 90.01(10) . 3_556
C2 Ru1 C2 178.94(14) . 3_556
C3 Ru1 C1 178.27(10) 3_556 3_556
C3 Ru1 C1 91.70(10) . 3_556
C2 Ru1 C1 91.02(10) . 3_556
C2 Ru1 C1 89.73(10) 3_556 3_556
C3 Ru1 C1 91.70(10) 3_556 .
C3 Ru1 C1 178.27(10) . .
C2 Ru1 C1 89.73(10) . .
C2 Ru1 C1 91.02(10) 3_556 .
C1 Ru1 C1 89.70(14) 3_556 .
N5 P1 C16 108.82(13) . .
N5 P1 C11 115.28(13) . .
C16 P1 C11 108.19(12) . .
N5 P1 C7 110.74(9) . .
C16 P1 C7 105.65(12) . .
C11 P1 C7 107.70(12) . .
N4 P2 C25 115.58(12) . .
N4 P2 C44 108.97(12) . .
C25 P2 C44 105.98(12) . .
N4 P2 C38 109.85(12) . .
C25 P2 C38 108.35(12) . .
C44 P2 C38 107.81(12) . .
N4 P3 C26 109.75(12) . .
N4 P3 C33 114.34(12) . .
C26 P3 C33 108.82(13) . .
N4 P3 C50 109.47(12) . .
C26 P3 C50 105.39(12) . .
C33 P3 C50 108.67(13) . .
P1 N5 P1 145.3(2) . 3_656
P2 N4 P3 138.73(15) . .
N1 C1 Ru1 178.8(2) . .
N2 C2 Ru1 178.5(2) . .
N3 C3 Ru1 177.0(2) . .
C5 C4 C12 119.1(3) . .
C5 C4 H1 120.4 . .
C12 C4 H1 120.4 . .
C4 C5 C6 121.0(3) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C7 C6 C5 120.5(3) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C6 C7 C13 118.4(3) . .
C6 C7 P1 121.2(2) . .
C13 C7 P1 120.3(2) . .
C9 C8 C15 120.1(3) . .
C9 C8 H2 120.0 . .
C15 C8 H2 120.0 . .
C8 C9 C10 120.3(3) . .
C8 C9 H7 119.8 . .
C10 C9 H7 119.8 . .
C9 C10 C11 120.5(3) . .
C9 C10 H8 119.8 . .
C11 C10 H8 119.8 . .
C10 C11 C14 118.6(3) . .
C10 C11 P1 120.3(2) . .
C14 C11 P1 121.0(2) . .
C4 C12 C13 120.3(3) . .
C4 C12 H4 119.8 . .
C13 C12 H4 119.8 . .
C12 C13 C7 120.7(3) . .
C12 C13 H3 119.6 . .
C7 C13 H3 119.6 . .
C15 C14 C11 120.3(3) . .
C15 C14 H10 119.9 . .
C11 C14 H10 119.9 . .
C8 C15 C14 120.2(3) . .
C8 C15 H9 119.9 . .
C14 C15 H9 119.9 . .
C17 C16 C21 119.2(2) . .
C17 C16 P1 118.10(19) . .
C21 C16 P1 122.5(2) . .
C18 C17 C16 120.0(2) . .
C18 C17 H15 120.0 . .
C16 C17 H15 120.0 . .
C19 C18 C17 120.1(3) . .
C19 C18 H11 119.9 . .
C17 C18 H11 119.9 . .
C20 C19 C18 120.4(3) . .
C20 C19 H12 119.8 . .
C18 C19 H12 119.8 . .
C19 C20 C21 120.1(2) . .
C19 C20 H13 119.9 . .
C21 C20 H13 119.9 . .
C20 C21 C16 120.1(3) . .
C20 C21 H14 119.9 . .
C16 C21 H14 119.9 . .
C36 C22 C23 120.1(3) . .
C36 C22 H16 119.9 . .
C23 C22 H16 119.9 . .
C22 C23 C24 120.6(3) . .
C22 C23 H25 119.7 . .
C24 C23 H25 119.7 . .
C23 C24 C25 119.7(3) . .
C23 C24 H26 120.2 . .
C25 C24 H26 120.2 . .
C24 C25 C37 119.3(3) . .
C24 C25 P2 122.4(2) . .
C37 C25 P2 118.2(2) . .
C35 C26 C27 119.9(2) . .
C35 C26 P3 119.6(2) . .
C27 C26 P3 120.4(2) . .
C28 C27 C26 119.5(3) . .
C28 C27 H22 120.2 . .
C26 C27 H22 120.2 . .
C29 C28 C27 120.2(3) . .
C29 C28 H21 119.9 . .
C27 C28 H21 119.9 . .
C34 C29 C28 120.4(3) . .
C34 C29 H17 119.8 . .
C28 C29 H17 119.8 . .
C31 C30 C57 120.5(3) . .
C31 C30 H18 119.7 . .
C57 C30 H18 119.7 . .
C30 C31 C32 120.3(3) . .
C30 C31 H45 119.9 . .
C32 C31 H45 119.9 . .
C31 C32 C33 119.9(3) . .
C31 C32 H44 120.1 . .
C33 C32 H44 120.1 . .
C56 C33 C32 119.2(3) . .
C56 C33 P3 120.8(2) . .
C32 C33 P3 119.6(2) . .
C29 C34 C35 120.1(3) . .
C29 C34 H20 120.0 . .
C35 C34 H20 120.0 . .
C34 C35 C26 119.9(3) . .
C34 C35 H19 120.1 . .
C26 C35 H19 120.1 . .
C22 C36 C37 120.3(3) . .
C22 C36 H24 119.8 . .
C37 C36 H24 119.8 . .
C36 C37 C25 119.9(3) . .
C36 C37 H23 120.0 . .
C25 C37 H23 120.0 . .
C43 C38 C39 119.3(2) . .
C43 C38 P2 120.0(2) . .
C39 C38 P2 120.6(2) . .
C40 C39 C38 120.2(3) . .
C40 C39 H31 119.9 . .
C38 C39 H31 119.9 . .
C41 C40 C39 119.9(3) . .
C41 C40 H30 120.1 . .
C39 C40 H30 120.1 . .
C42 C41 C40 120.4(3) . .
C42 C41 H29 119.8 . .
C40 C41 H29 119.8 . .
C41 C42 C43 120.1(3) . .
C41 C42 H27 120.0 . .
C43 C42 H27 120.0 . .
C38 C43 C42 120.0(3) . .
C38 C43 H28 120.0 . .
C42 C43 H28 120.0 . .
C49 C44 C45 119.4(2) . .
C49 C44 P2 120.7(2) . .
C45 C44 P2 119.9(2) . .
C46 C45 C44 119.8(2) . .
C46 C45 H36 120.1 . .
C44 C45 H36 120.1 . .
C47 C46 C45 120.3(3) . .
C47 C46 H35 119.8 . .
C45 C46 H35 119.8 . .
C48 C47 C46 120.3(3) . .
C48 C47 H34 119.9 . .
C46 C47 H34 119.9 . .
C47 C48 C49 120.4(3) . .
C47 C48 H33 119.8 . .
C49 C48 H33 119.8 . .
C48 C49 C44 119.8(2) . .
C48 C49 H32 120.1 . .
C44 C49 H32 120.1 . .
C51 C50 C55 119.3(3) . .
C51 C50 P3 117.8(2) . .
C55 C50 P3 122.6(2) . .
C52 C51 C50 120.1(3) . .
C52 C51 H41 119.9 . .
C50 C51 H41 119.9 . .
C53 C52 C51 120.1(3) . .
C53 C52 H40 119.9 . .
C51 C52 H40 119.9 . .
C54 C53 C52 120.4(3) . .
C54 C53 H39 119.8 . .
C52 C53 H39 119.8 . .
C53 C54 C55 120.3(3) . .
C53 C54 H38 119.8 . .
C55 C54 H38 119.8 . .
C54 C55 C50 119.7(3) . .
C54 C55 H37 120.1 . .
C50 C55 H37 120.1 . .
C57 C56 C33 120.5(3) . .
C57 C56 H43 119.8 . .
C33 C56 H43 119.8 . .
C56 C57 C30 119.7(3) . .
C56 C57 H42 120.2 . .
C30 C57 H42 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C3 2.053(3) 3_556
Ru1 C3 2.053(3) .
Ru1 C2 2.063(3) .
Ru1 C2 2.063(3) 3_556
Ru1 C1 2.065(3) 3_556
Ru1 C1 2.065(3) .
P1 N5 1.5766(11) .
P1 C16 1.787(3) .
P1 C11 1.794(3) .
P1 C7 1.800(3) .
P2 N4 1.580(2) .
P2 C25 1.792(3) .
P2 C44 1.794(3) .
P2 C38 1.806(3) .
P3 N4 1.581(2) .
P3 C26 1.791(3) .
P3 C33 1.792(3) .
P3 C50 1.800(3) .
N2 C2 1.158(3) .
N3 C3 1.152(3) .
N1 C1 1.157(3) .
N5 P1 1.5766(11) 3_656
C4 C5 1.369(4) .
C4 C12 1.376(4) .
C4 H1 0.9300 .
C5 C6 1.386(4) .
C5 H5 0.9300 .
C6 C7 1.377(4) .
C6 H6 0.9300 .
C7 C13 1.392(4) .
C8 C9 1.377(4) .
C8 C15 1.377(4) .
C8 H2 0.9300 .
C9 C10 1.381(4) .
C9 H7 0.9300 .
C10 C11 1.393(4) .
C10 H8 0.9300 .
C11 C14 1.400(4) .
C12 C13 1.381(4) .
C12 H4 0.9300 .
C13 H3 0.9300 .
C14 C15 1.383(4) .
C14 H10 0.9300 .
C15 H9 0.9300 .
C16 C17 1.392(4) .
C16 C21 1.400(3) .
C17 C18 1.388(4) .
C17 H15 0.9300 .
C18 C19 1.381(4) .
C18 H11 0.9300 .
C19 C20 1.378(4) .
C19 H12 0.9300 .
C20 C21 1.384(4) .
C20 H13 0.9300 .
C21 H14 0.9300 .
C22 C36 1.375(4) .
C22 C23 1.376(4) .
C22 H16 0.9300 .
C23 C24 1.387(4) .
C23 H25 0.9300 .
C24 C25 1.392(4) .
C24 H26 0.9300 .
C25 C37 1.400(4) .
C26 C35 1.389(4) .
C26 C27 1.396(4) .
C27 C28 1.385(4) .
C27 H22 0.9300 .
C28 C29 1.378(4) .
C28 H21 0.9300 .
C29 C34 1.378(4) .
C29 H17 0.9300 .
C30 C31 1.377(4) .
C30 C57 1.381(4) .
C30 H18 0.9300 .
C31 C32 1.381(4) .
C31 H45 0.9300 .
C32 C33 1.397(4) .
C32 H44 0.9300 .
C33 C56 1.394(4) .
C34 C35 1.384(4) .
C34 H20 0.9300 .
C35 H19 0.9300 .
C36 C37 1.384(4) .
C36 H24 0.9300 .
C37 H23 0.9300 .
C38 C43 1.386(4) .
C38 C39 1.397(4) .
C39 C40 1.384(4) .
C39 H31 0.9300 .
C40 C41 1.379(4) .
C40 H30 0.9300 .
C41 C42 1.377(4) .
C41 H29 0.9300 .
C42 C43 1.390(4) .
C42 H27 0.9300 .
C43 H28 0.9300 .
C44 C49 1.395(3) .
C44 C45 1.400(3) .
C45 C46 1.382(4) .
C45 H36 0.9300 .
C46 C47 1.381(4) .
C46 H35 0.9300 .
C47 C48 1.374(4) .
C47 H34 0.9300 .
C48 C49 1.388(4) .
C48 H33 0.9300 .
C49 H32 0.9300 .
C50 C51 1.390(4) .
C50 C55 1.398(4) .
C51 C52 1.384(4) .
C51 H41 0.9300 .
C52 C53 1.377(4) .
C52 H40 0.9300 .
C53 C54 1.371(4) .
C53 H39 0.9300 .
C54 C55 1.387(4) .
C54 H38 0.9300 .
C55 H37 0.9300 .
C56 C57 1.380(4) .
C56 H43 0.9300 .
C57 H42 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C16 P1 N5 P1 -146.73(9) . 3_656
C11 P1 N5 P1 -25.02(10) . 3_656
C7 P1 N5 P1 97.55(11) . 3_656
C25 P2 N4 P3 23.6(3) . .
C44 P2 N4 P3 142.7(2) . .
C38 P2 N4 P3 -99.4(2) . .
C26 P3 N4 P2 -115.7(2) . .
C33 P3 N4 P2 6.9(3) . .
C50 P3 N4 P2 129.1(2) . .
C3 Ru1 C1 N1 56(14) 3_556 .
C3 Ru1 C1 N1 19(16) . .
C2 Ru1 C1 N1 -34(14) . .
C2 Ru1 C1 N1 145(14) 3_556 .
C1 Ru1 C1 N1 -125(14) 3_556 .
C3 Ru1 C2 N2 108(10) 3_556 .
C3 Ru1 C2 N2 21(10) . .
C2 Ru1 C2 N2 64(10) 3_556 .
C1 Ru1 C2 N2 -71(10) 3_556 .
C1 Ru1 C2 N2 -161(10) . .
C3 Ru1 C3 N3 -14(4) 3_556 .
C2 Ru1 C3 N3 77(4) . .
C2 Ru1 C3 N3 -103(4) 3_556 .
C1 Ru1 C3 N3 167(4) 3_556 .
C1 Ru1 C3 N3 23(7) . .
C12 C4 C5 C6 -0.7(5) . .
C4 C5 C6 C7 -0.6(5) . .
C5 C6 C7 C13 1.1(5) . .
C5 C6 C7 P1 177.3(3) . .
N5 P1 C7 C6 -15.1(3) . .
C16 P1 C7 C6 -132.8(2) . .
C11 P1 C7 C6 111.8(3) . .
N5 P1 C7 C13 161.0(3) . .
C16 P1 C7 C13 43.4(3) . .
C11 P1 C7 C13 -72.1(3) . .
C15 C8 C9 C10 0.7(5) . .
C8 C9 C10 C11 0.0(5) . .
C9 C10 C11 C14 -0.6(4) . .
C9 C10 C11 P1 -177.9(2) . .
N5 P1 C11 C10 95.2(2) . .
C16 P1 C11 C10 -142.8(2) . .
C7 P1 C11 C10 -29.0(3) . .
N5 P1 C11 C14 -82.0(2) . .
C16 P1 C11 C14 40.1(3) . .
C7 P1 C11 C14 153.8(2) . .
C5 C4 C12 C13 1.6(5) . .
C4 C12 C13 C7 -1.2(5) . .
C6 C7 C13 C12 -0.1(5) . .
P1 C7 C13 C12 -176.4(3) . .
C10 C11 C14 C15 0.6(4) . .
P1 C11 C14 C15 177.8(2) . .
C9 C8 C15 C14 -0.7(5) . .
C11 C14 C15 C8 0.0(5) . .
N5 P1 C16 C17 -30.1(2) . .
C11 P1 C16 C17 -156.0(2) . .
C7 P1 C16 C17 88.9(2) . .
N5 P1 C16 C21 154.4(2) . .
C11 P1 C16 C21 28.5(2) . .
C7 P1 C16 C21 -86.6(2) . .
C21 C16 C17 C18 -0.7(4) . .
P1 C16 C17 C18 -176.3(2) . .
C16 C17 C18 C19 -1.4(4) . .
C17 C18 C19 C20 2.3(4) . .
C18 C19 C20 C21 -1.2(4) . .
C19 C20 C21 C16 -0.9(4) . .
C17 C16 C21 C20 1.8(4) . .
P1 C16 C21 C20 177.3(2) . .
C36 C22 C23 C24 1.2(5) . .
C22 C23 C24 C25 0.8(5) . .
C23 C24 C25 C37 -1.6(4) . .
C23 C24 C25 P2 174.8(2) . .
N4 P2 C25 C24 -103.8(2) . .
C44 P2 C25 C24 135.4(2) . .
C38 P2 C25 C24 19.9(3) . .
N4 P2 C25 C37 72.5(2) . .
C44 P2 C25 C37 -48.2(2) . .
C38 P2 C25 C37 -163.7(2) . .
N4 P3 C26 C35 10.4(3) . .
C33 P3 C26 C35 -115.4(2) . .
C50 P3 C26 C35 128.2(2) . .
N4 P3 C26 C27 -166.2(2) . .
C33 P3 C26 C27 67.9(2) . .
C50 P3 C26 C27 -48.5(3) . .
C35 C26 C27 C28 -0.8(4) . .
P3 C26 C27 C28 175.9(2) . .
C26 C27 C28 C29 -0.7(4) . .
C27 C28 C29 C34 1.8(4) . .
C57 C30 C31 C32 -0.6(5) . .
C30 C31 C32 C33 0.7(5) . .
C31 C32 C33 C56 0.1(4) . .
C31 C32 C33 P3 -172.3(2) . .
N4 P3 C33 C56 -98.9(2) . .
C26 P3 C33 C56 24.2(3) . .
C50 P3 C33 C56 138.5(2) . .
N4 P3 C33 C32 73.4(3) . .
C26 P3 C33 C32 -163.5(2) . .
C50 P3 C33 C32 -49.2(3) . .
C28 C29 C34 C35 -1.4(4) . .
C29 C34 C35 C26 0.0(4) . .
C27 C26 C35 C34 1.1(4) . .
P3 C26 C35 C34 -175.6(2) . .
C23 C22 C36 C37 -2.3(5) . .
C22 C36 C37 C25 1.5(4) . .
C24 C25 C37 C36 0.5(4) . .
P2 C25 C37 C36 -176.0(2) . .
N4 P2 C38 C43 11.5(3) . .
C25 P2 C38 C43 -115.6(2) . .
C44 P2 C38 C43 130.1(2) . .
N4 P2 C38 C39 -167.1(2) . .
C25 P2 C38 C39 65.8(2) . .
C44 P2 C38 C39 -48.5(2) . .
C43 C38 C39 C40 -0.7(4) . .
P2 C38 C39 C40 177.9(2) . .
C38 C39 C40 C41 1.2(4) . .
C39 C40 C41 C42 -0.7(4) . .
C40 C41 C42 C43 -0.4(4) . .
C39 C38 C43 C42 -0.4(4) . .
P2 C38 C43 C42 -179.0(2) . .
C41 C42 C43 C38 0.9(4) . .
N4 P2 C44 C49 17.2(2) . .
C25 P2 C44 C49 142.2(2) . .
C38 P2 C44 C49 -101.9(2) . .
N4 P2 C44 C45 -162.8(2) . .
C25 P2 C44 C45 -37.8(2) . .
C38 P2 C44 C45 78.0(2) . .
C49 C44 C45 C46 1.6(4) . .
P2 C44 C45 C46 -178.4(2) . .
C44 C45 C46 C47 -0.3(4) . .
C45 C46 C47 C48 -0.7(4) . .
C46 C47 C48 C49 0.4(4) . .
C47 C48 C49 C44 0.9(4) . .
C45 C44 C49 C48 -1.9(4) . .
P2 C44 C49 C48 178.1(2) . .
N4 P3 C50 C51 36.5(2) . .
C26 P3 C50 C51 -81.5(2) . .
C33 P3 C50 C51 162.0(2) . .
N4 P3 C50 C55 -149.2(2) . .
C26 P3 C50 C55 92.8(2) . .
C33 P3 C50 C55 -23.7(3) . .
C55 C50 C51 C52 -0.5(4) . .
P3 C50 C51 C52 174.0(2) . .
C50 C51 C52 C53 1.4(4) . .
C51 C52 C53 C54 -0.6(4) . .
C52 C53 C54 C55 -1.0(4) . .
C53 C54 C55 C50 1.9(4) . .
C51 C50 C55 C54 -1.1(4) . .
P3 C50 C55 C54 -175.3(2) . .
C32 C33 C56 C57 -1.0(4) . .
P3 C33 C56 C57 171.3(2) . .
C33 C56 C57 C30 1.1(5) . .
C31 C30 C57 C56 -0.3(5) . .
