#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:19:12 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179837 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/33/7013345.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_7013345
loop_
_publ_author_name
'Jamie F. Bickley'
'Annemarie A. La Pensée'
'Simon J. Higgins'
'Clare A. Stuart'
_publ_section_title
;
 Syntheses, characterisation and some ligand substitution chemistry of
 Ru(II)--diphosphine triflate complexes
;
_journal_issue                   24
_journal_name_full               'Dalton Trans.'
_journal_page_first              4663
_journal_page_last               4668
_journal_paper_doi               10.1039/b306552a
_journal_year                    2003
_chemical_formula_sum            'C54 H50 B2 F8 N2 P4 Ru'
_chemical_formula_weight         1125.63
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.270(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7375(17)
_cell_length_b                   19.564(2)
_cell_length_c                   20.201(2)
_cell_measurement_temperature    293(2)
_cell_volume                     5406.3(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.500
_diffrn_measured_fraction_theta_max 0.500
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'Image plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.1390
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14445
_diffrn_reflns_theta_full        22.48
_diffrn_reflns_theta_max         22.48
_diffrn_reflns_theta_min         2.08
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.473
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.628
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         6982
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      0.648
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                4445
_reflns_number_total             6982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306552a.txt
_cod_data_source_block           cs125
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5406.5(11)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7013345
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6144(6) 0.6076(4) 0.6217(4) 0.061(2) Uani 1 d . . .
C2 C 0.6767(7) 0.5841(6) 0.5711(5) 0.111(4) Uani 1 d . . .
H2A H 0.7281 0.5559 0.5915 0.167 Uiso 1 calc R . .
H2B H 0.7045 0.6229 0.5506 0.167 Uiso 1 calc R . .
H2C H 0.6381 0.5582 0.5379 0.167 Uiso 1 calc R . .
C3 C 0.3210(5) 0.5507(5) 0.6702(4) 0.068(2) Uani 1 d . . .
C4 C 0.2513(7) 0.4977(5) 0.6518(5) 0.122(4) Uani 1 d . . .
H4A H 0.2475 0.4670 0.6885 0.183 Uiso 1 calc R . .
H4B H 0.2717 0.4729 0.6144 0.183 Uiso 1 calc R . .
H4C H 0.1883 0.5177 0.6401 0.183 Uiso 1 calc R . .
C5 C 0.4687(4) 0.6430(3) 0.8754(3) 0.0488(18) Uani 1 d . . .
H5A H 0.4363 0.6141 0.9057 0.13(3) Uiso 1 calc R . .
H5B H 0.5133 0.6741 0.9003 0.05(2) Uiso 1 calc R . .
C6 C 0.6540(5) 0.5802(3) 0.8453(3) 0.0483(18) Uani 1 d . . .
C7 C 0.6851(5) 0.5869(4) 0.9121(4) 0.073(2) Uani 1 d . . .
H7 H 0.6401 0.5979 0.9421 0.088 Uiso 1 calc R . .
C8 C 0.7821(7) 0.5776(5) 0.9347(5) 0.092(3) Uani 1 d . . .
H8 H 0.8027 0.5834 0.9795 0.111 Uiso 1 calc R . .
C9 C 0.8488(7) 0.5593(5) 0.8901(6) 0.108(3) Uani 1 d . . .
H9 H 0.9140 0.5522 0.9052 0.129 Uiso 1 calc R . .
C10 C 0.8195(6) 0.5519(5) 0.8247(6) 0.102(3) Uani 1 d . . .
H10 H 0.8645 0.5402 0.7948 0.122 Uiso 1 calc R . .
C11 C 0.7229(5) 0.5618(4) 0.8026(4) 0.070(2) Uani 1 d . . .
H11 H 0.7031 0.5560 0.7577 0.084 Uiso 1 calc R . .
C12 C 0.4801(4) 0.5078(3) 0.8082(3) 0.0455(16) Uani 1 d . . .
C13 C 0.5039(6) 0.4664(4) 0.7564(4) 0.082(3) Uani 1 d . . .
H13 H 0.5451 0.4832 0.7262 0.098 Uiso 1 calc R . .
C14 C 0.4677(8) 0.4003(4) 0.7486(4) 0.099(3) Uani 1 d . . .
H14 H 0.4876 0.3724 0.7150 0.119 Uiso 1 calc R . .
C15 C 0.4032(7) 0.3766(4) 0.7902(5) 0.092(3) Uani 1 d . . .
H15 H 0.3771 0.3329 0.7848 0.110 Uiso 1 calc R . .
C16 C 0.3776(7) 0.4173(5) 0.8392(5) 0.098(3) Uani 1 d . . .
H16 H 0.3324 0.4013 0.8670 0.118 Uiso 1 calc R . .
C17 C 0.4156(6) 0.4815(4) 0.8498(4) 0.080(3) Uani 1 d . . .
H17 H 0.3978 0.5074 0.8853 0.096 Uiso 1 calc R . .
C18 C 0.3552(6) 0.7678(4) 0.8556(4) 0.069(2) Uani 1 d . . .
C19 C 0.2887(9) 0.8112(5) 0.8215(5) 0.115(4) Uani 1 d . . .
H19 H 0.2628 0.7999 0.7787 0.138 Uiso 1 calc R . .
C20 C 0.2601(10) 0.8716(6) 0.8505(7) 0.151(5) Uani 1 d . . .
H20 H 0.2169 0.9013 0.8268 0.181 Uiso 1 calc R . .
C21 C 0.2960(14) 0.8872(6) 0.9141(8) 0.179(8) Uani 1 d . . .
H21 H 0.2755 0.9270 0.9338 0.214 Uiso 1 calc R . .
C22 C 0.3618(11) 0.8450(6) 0.9494(7) 0.141(6) Uani 1 d . . .
H22 H 0.3869 0.8565 0.9922 0.170 Uiso 1 calc R . .
C23 C 0.3907(8) 0.7841(5) 0.9197(5) 0.101(3) Uani 1 d . . .
H23 H 0.4340 0.7547 0.9436 0.121 Uiso 1 calc R . .
C24 C 0.2692(5) 0.6422(4) 0.8188(4) 0.0550(19) Uani 1 d . . .
C25 C 0.2455(6) 0.6072(5) 0.8741(5) 0.084(3) Uani 1 d . . .
H25 H 0.2904 0.6068 0.9115 0.101 Uiso 1 calc R . .
C26 C 0.1588(8) 0.5727(5) 0.8770(7) 0.123(4) Uani 1 d . . .
H26 H 0.1433 0.5520 0.9161 0.148 Uiso 1 calc R . .
C27 C 0.0952(9) 0.5699(8) 0.8197(9) 0.148(6) Uani 1 d . . .
H27 H 0.0415 0.5408 0.8177 0.177 Uiso 1 calc R . .
C28 C 0.1109(8) 0.6097(9) 0.7662(7) 0.139(5) Uani 1 d . . .
H28 H 0.0626 0.6140 0.7310 0.167 Uiso 1 calc R . .
C29 C 0.2009(6) 0.6442(6) 0.7648(4) 0.103(3) Uani 1 d . . .
H29 H 0.2141 0.6684 0.7270 0.123 Uiso 1 calc R . .
C30 C 0.4817(5) 0.8224(4) 0.7007(4) 0.0598(19) Uani 1 d . . .
H30A H 0.5125 0.8553 0.6734 0.042(17) Uiso 1 calc R . .
H30B H 0.4412 0.8457 0.7305 0.10(3) Uiso 1 calc R . .
C31 C 0.6079(6) 0.8017(4) 0.8240(4) 0.061(2) Uani 1 d . . .
C32 C 0.5743(7) 0.8637(4) 0.8441(4) 0.087(3) Uani 1 d . . .
H32 H 0.5314 0.8886 0.8151 0.105 Uiso 1 calc R . .
C33 C 0.6025(10) 0.8892(5) 0.9054(6) 0.127(4) Uani 1 d . . .
H33 H 0.5761 0.9304 0.9183 0.152 Uiso 1 calc R . .
C34 C 0.6666(10) 0.8569(6) 0.9474(5) 0.122(5) Uani 1 d . . .
H34 H 0.6854 0.8761 0.9887 0.146 Uiso 1 calc R . .
C35 C 0.7054(7) 0.7954(6) 0.9305(5) 0.108(3) Uani 1 d . . .
H35 H 0.7511 0.7731 0.9597 0.130 Uiso 1 calc R . .
C36 C 0.6748(6) 0.7668(5) 0.8681(4) 0.083(2) Uani 1 d . . .
H36 H 0.6991 0.7246 0.8562 0.100 Uiso 1 calc R . .
C37 C 0.6781(5) 0.7657(4) 0.7005(4) 0.0570(18) Uani 1 d . . .
C38 C 0.6928(7) 0.8114(6) 0.6516(5) 0.088(3) Uani 1 d . . .
H38 H 0.6477 0.8462 0.6414 0.106 Uiso 1 calc R . .
C39 C 0.7754(9) 0.8062(6) 0.6168(5) 0.118(4) Uani 1 d . . .
H39 H 0.7853 0.8381 0.5840 0.142 Uiso 1 calc R . .
C40 C 0.8414(8) 0.7559(8) 0.6297(7) 0.122(4) Uani 1 d . . .
H40 H 0.8931 0.7506 0.6034 0.147 Uiso 1 calc R . .
C41 C 0.8314(7) 0.7110(6) 0.6837(6) 0.108(4) Uani 1 d . . .
H41 H 0.8795 0.6793 0.6972 0.130 Uiso 1 calc R . .
C42 C 0.7485(6) 0.7165(5) 0.7147(4) 0.083(3) Uani 1 d . . .
H42 H 0.7385 0.6850 0.7478 0.100 Uiso 1 calc R . .
C43 C 0.4588(5) 0.7544(5) 0.5685(3) 0.065(2) Uani 1 d . . .
C44 C 0.4589(6) 0.6945(5) 0.5334(4) 0.081(3) Uani 1 d . . .
H44 H 0.4379 0.6548 0.5530 0.097 Uiso 1 calc R . .
C45 C 0.4884(8) 0.6908(7) 0.4711(5) 0.129(4) Uani 1 d . . .
H45 H 0.4840 0.6503 0.4469 0.154 Uiso 1 calc R . .
C46 C 0.5251(11) 0.7496(10) 0.4454(6) 0.156(6) Uani 1 d . . .
H46 H 0.5536 0.7476 0.4055 0.188 Uiso 1 calc R . .
C47 C 0.5205(10) 0.8092(8) 0.4765(6) 0.143(5) Uani 1 d . . .
H47 H 0.5385 0.8487 0.4551 0.171 Uiso 1 calc R . .
C48 C 0.4902(7) 0.8143(5) 0.5390(4) 0.098(3) Uani 1 d . . .
H48 H 0.4904 0.8560 0.5610 0.117 Uiso 1 calc R . .
C49 C 0.2895(6) 0.7827(5) 0.6324(4) 0.059(2) Uani 1 d . . .
C50 C 0.2205(6) 0.7365(5) 0.6124(3) 0.075(2) Uani 1 d . . .
H50 H 0.2376 0.6906 0.6109 0.089 Uiso 1 calc R . .
C51 C 0.1225(6) 0.7557(6) 0.5935(5) 0.094(3) Uani 1 d . . .
H51 H 0.0757 0.7228 0.5808 0.113 Uiso 1 calc R . .
C52 C 0.0980(7) 0.8225(6) 0.5943(5) 0.105(3) Uani 1 d . . .
H52 H 0.0343 0.8359 0.5806 0.126 Uiso 1 calc R . .
C53 C 0.1665(7) 0.8709(6) 0.6151(5) 0.105(3) Uani 1 d . . .
H53 H 0.1489 0.9168 0.6164 0.126 Uiso 1 calc R . .
C54 C 0.2641(6) 0.8508(5) 0.6347(4) 0.085(3) Uani 1 d . . .
H54 H 0.3107 0.8833 0.6490 0.102 Uiso 1 calc R . .
B1 B 0.4392(9) 0.4778(6) 0.5338(5) 0.083(3) Uani 1 d . . .
B2 B -0.0418(10) 0.5191(6) 0.6123(8) 0.225(9) Uani 1 d DU . .
F1 F 0.4716(5) 0.4758(3) 0.5995(3) 0.130(2) Uani 1 d . . .
F2 F 0.5166(5) 0.4803(3) 0.4955(3) 0.138(2) Uani 1 d . . .
F3 F 0.3951(5) 0.4174(3) 0.5181(3) 0.130(2) Uani 1 d . . .
F4 F 0.3771(6) 0.5290(3) 0.5208(3) 0.166(3) Uani 1 d . . .
F5 F 0.0193(5) 0.4745(3) 0.6313(6) 0.239(5) Uani 1 d DU . .
F6 F -0.1033(6) 0.5019(5) 0.5666(4) 0.243(4) Uani 1 d DU . .
F7 F -0.0976(11) 0.5224(8) 0.6628(7) 0.401(9) Uani 1 d DU . .
F8 F -0.0044(8) 0.5786(3) 0.6066(4) 0.222(4) Uani 1 d DU . .
N1 N 0.5650(4) 0.6289(3) 0.6600(3) 0.0546(16) Uani 1 d . . .
N2 N 0.3744(4) 0.5943(3) 0.6887(3) 0.0527(16) Uani 1 d . . .
P1 P 0.52911(12) 0.59301(9) 0.81296(8) 0.0431(5) Uani 1 d . . .
P2 P 0.38355(12) 0.68676(10) 0.81676(8) 0.0482(5) Uani 1 d . . .
P3 P 0.56977(13) 0.76364(10) 0.74436(9) 0.0519(5) Uani 1 d . . .
P4 P 0.41507(13) 0.75557(10) 0.65131(9) 0.0543(5) Uani 1 d . . .
Ru1 Ru 0.47242(4) 0.66728(3) 0.72532(3) 0.04073(13) Uani 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 0.0020 0.0020 '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'
B B 0.0000 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0140 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0040 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0900 0.0950 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.4200 0.8360 '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
_geom_angle_publ_flag
N1 C1 C2 176.9(9) . . ?
N2 C3 C4 175.7(9) . . ?
P2 C5 P1 96.2(3) . . ?
C11 C6 C7 117.7(6) . . ?
C11 C6 P1 119.6(5) . . ?
C7 C6 P1 122.7(6) . . ?
C8 C7 C6 120.8(8) . . ?
C7 C8 C9 119.6(9) . . ?
C10 C9 C8 120.4(9) . . ?
C9 C10 C11 119.5(10) . . ?
C10 C11 C6 122.0(8) . . ?
C17 C12 C13 116.9(7) . . ?
C17 C12 P1 125.0(6) . . ?
C13 C12 P1 118.0(5) . . ?
C12 C13 C14 121.5(7) . . ?
C15 C14 C13 119.7(8) . . ?
C16 C15 C14 118.9(8) . . ?
C15 C16 C17 122.5(8) . . ?
C16 C17 C12 120.3(8) . . ?
C23 C18 C19 119.0(8) . . ?
C23 C18 P2 122.3(7) . . ?
C19 C18 P2 118.4(7) . . ?
C18 C19 C20 120.7(10) . . ?
C21 C20 C19 119.6(12) . . ?
C20 C21 C22 121.1(12) . . ?
C21 C22 C23 119.1(12) . . ?
C18 C23 C22 120.5(11) . . ?
C29 C24 C25 117.7(7) . . ?
C29 C24 P2 120.1(7) . . ?
C25 C24 P2 122.1(6) . . ?
C26 C25 C24 123.3(10) . . ?
C25 C26 C27 117.8(12) . . ?
C28 C27 C26 120.4(13) . . ?
C27 C28 C29 119.4(12) . . ?
C24 C29 C28 120.4(10) . . ?
P3 C30 P4 95.1(3) . . ?
C32 C31 C36 117.6(8) . . ?
C32 C31 P3 123.3(7) . . ?
C36 C31 P3 119.0(7) . . ?
C33 C32 C31 121.3(9) . . ?
C34 C33 C32 121.6(11) . . ?
C33 C34 C35 120.7(10) . . ?
C34 C35 C36 118.7(10) . . ?
C31 C36 C35 120.0(9) . . ?
C38 C37 C42 117.5(8) . . ?
C38 C37 P3 123.8(7) . . ?
C42 C37 P3 118.6(6) . . ?
C37 C38 C39 120.0(10) . . ?
C40 C39 C38 121.4(11) . . ?
C39 C40 C41 119.3(11) . . ?
C42 C41 C40 116.9(11) . . ?
C41 C42 C37 124.4(10) . . ?
C44 C43 C48 118.7(8) . . ?
C44 C43 P4 120.0(7) . . ?
C48 C43 P4 121.2(7) . . ?
C45 C44 C43 122.7(10) . . ?
C44 C45 C46 117.0(12) . . ?
C47 C46 C45 121.4(11) . . ?
C46 C47 C48 122.1(12) . . ?
C47 C48 C43 117.6(10) . . ?
C50 C49 C54 119.0(8) . . ?
C50 C49 P4 119.9(7) . . ?
C54 C49 P4 121.0(7) . . ?
C49 C50 C51 122.0(9) . . ?
C52 C51 C50 119.1(9) . . ?
C51 C52 C53 120.4(10) . . ?
C52 C53 C54 119.8(9) . . ?
C49 C54 C53 119.7(9) . . ?
F4 B1 F3 110.4(10) . . ?
F4 B1 F1 111.1(9) . . ?
F3 B1 F1 107.6(9) . . ?
F4 B1 F2 112.4(9) . . ?
F3 B1 F2 104.6(9) . . ?
F1 B1 F2 110.4(9) . . ?
F6 B2 F5 115.7(12) . . ?
F6 B2 F8 115.4(12) . . ?
F5 B2 F8 113.5(11) . . ?
F6 B2 F7 100.6(12) . . ?
F5 B2 F7 102.5(12) . . ?
F8 B2 F7 106.8(12) . . ?
B2 F5 F7 40.3(8) . . ?
B2 F5 F6 32.0(6) . . ?
F7 F5 F6 57.4(4) . . ?
B2 F5 F8 33.8(6) . . ?
F7 F5 F8 61.1(4) . . ?
F6 F5 F8 60.7(3) . . ?
B2 F6 F7 41.4(7) . . ?
B2 F6 F5 32.2(7) . . ?
F7 F6 F5 58.9(4) . . ?
B2 F6 F8 32.9(7) . . ?
F7 F6 F8 61.3(4) . . ?
F5 F6 F8 59.9(3) . . ?
B2 F7 F6 38.0(6) . . ?
B2 F7 F5 37.2(7) . . ?
F6 F7 F5 63.6(5) . . ?
B2 F7 F8 35.8(6) . . ?
F6 F7 F8 62.9(4) . . ?
F5 F7 F8 61.9(4) . . ?
B2 F8 F7 37.5(7) . . ?
B2 F8 F5 32.7(6) . . ?
F7 F8 F5 57.1(4) . . ?
B2 F8 F6 31.7(6) . . ?
F7 F8 F6 55.8(4) . . ?
F5 F8 F6 59.4(3) . . ?
C1 N1 Ru1 177.7(6) . . ?
C3 N2 Ru1 176.7(6) . . ?
C6 P1 C12 103.3(3) . . ?
C6 P1 C5 107.4(3) . . ?
C12 P1 C5 109.7(3) . . ?
C6 P1 Ru1 126.6(2) . . ?
C12 P1 Ru1 115.7(2) . . ?
C5 P1 Ru1 92.77(19) . . ?
C24 P2 C5 105.6(3) . . ?
C24 P2 C18 101.0(3) . . ?
C5 P2 C18 106.3(4) . . ?
C24 P2 Ru1 117.3(2) . . ?
C5 P2 Ru1 95.0(2) . . ?
C18 P2 Ru1 128.9(2) . . ?
C37 P3 C31 104.1(3) . . ?
C37 P3 C30 106.7(3) . . ?
C31 P3 C30 107.1(4) . . ?
C37 P3 Ru1 115.2(2) . . ?
C31 P3 Ru1 126.7(2) . . ?
C30 P3 Ru1 94.8(2) . . ?
C49 P4 C43 101.4(3) . . ?
C49 P4 C30 108.9(4) . . ?
C43 P4 C30 108.5(4) . . ?
C49 P4 Ru1 126.9(3) . . ?
C43 P4 Ru1 116.7(2) . . ?
C30 P4 Ru1 93.2(2) . . ?
N2 Ru1 N1 86.5(2) . . ?
N2 Ru1 P3 166.55(16) . . ?
N1 Ru1 P3 91.28(16) . . ?
N2 Ru1 P2 91.43(16) . . ?
N1 Ru1 P2 164.84(16) . . ?
P3 Ru1 P2 94.09(7) . . ?
N2 Ru1 P1 90.13(16) . . ?
N1 Ru1 P1 94.32(16) . . ?
P3 Ru1 P1 103.27(6) . . ?
P2 Ru1 P1 70.65(6) . . ?
N2 Ru1 P4 96.35(16) . . ?
N1 Ru1 P4 92.91(16) . . ?
P3 Ru1 P4 70.49(7) . . ?
P2 Ru1 P4 102.25(7) . . ?
P1 Ru1 P4 170.57(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.152(8) . ?
C1 C2 1.466(10) . ?
C3 N2 1.164(9) . ?
C3 C4 1.437(11) . ?
C5 P2 1.803(6) . ?
C5 P1 1.851(7) . ?
C6 C11 1.384(9) . ?
C6 C7 1.384(9) . ?
C6 P1 1.797(7) . ?
C7 C8 1.381(10) . ?
C8 C9 1.390(12) . ?
C9 C10 1.353(12) . ?
C10 C11 1.375(10) . ?
C12 C17 1.376(9) . ?
C12 C13 1.387(9) . ?
C12 P1 1.797(6) . ?
C13 C14 1.389(10) . ?
C14 C15 1.358(10) . ?
C15 C16 1.343(11) . ?
C16 C17 1.369(10) . ?
C18 C23 1.379(11) . ?
C18 C19 1.385(12) . ?
C18 P2 1.827(7) . ?
C19 C20 1.392(13) . ?
C20 C21 1.368(18) . ?
C21 C22 1.375(18) . ?
C22 C23 1.405(13) . ?
C24 C29 1.372(10) . ?
C24 C25 1.376(10) . ?
C24 P2 1.801(7) . ?
C25 C26 1.374(11) . ?
C26 C27 1.386(16) . ?
C27 C28 1.365(17) . ?
C28 C29 1.412(14) . ?
C30 P3 1.835(7) . ?
C30 P4 1.836(8) . ?
C31 C32 1.371(10) . ?
C31 C36 1.398(11) . ?
C31 P3 1.807(8) . ?
C32 C33 1.360(12) . ?
C33 C34 1.325(14) . ?
C34 C35 1.372(14) . ?
C35 C36 1.407(11) . ?
C37 C38 1.361(10) . ?
C37 C42 1.376(10) . ?
C37 P3 1.801(7) . ?
C38 C39 1.392(13) . ?
C39 C40 1.348(14) . ?
C40 C41 1.416(14) . ?
C41 C42 1.353(11) . ?
C43 C44 1.368(10) . ?
C43 C48 1.401(10) . ?
C43 P4 1.829(7) . ?
C44 C45 1.360(12) . ?
C45 C46 1.377(17) . ?
C46 C47 1.328(17) . ?
C47 C48 1.368(14) . ?
C49 C50 1.345(11) . ?
C49 C54 1.379(11) . ?
C49 P4 1.811(8) . ?
C50 C51 1.416(10) . ?
C51 C52 1.350(13) . ?
C52 C53 1.374(12) . ?
C53 C54 1.419(11) . ?
B1 F4 1.325(11) . ?
B1 F3 1.353(12) . ?
B1 F1 1.362(10) . ?
B1 F2 1.372(11) . ?
B2 F6 1.239(11) . ?
B2 F5 1.246(12) . ?
B2 F8 1.282(12) . ?
B2 F7 1.333(14) . ?
F5 F7 2.012(13) . ?
F5 F6 2.104(9) . ?
F5 F8 2.114(9) . ?
F6 F7 1.980(13) . ?
F6 F8 2.132(10) . ?
F7 F8 2.099(13) . ?
N1 Ru1 2.058(6) . ?
N2 Ru1 2.053(7) . ?
P1 Ru1 2.3661(18) . ?
P2 Ru1 2.3372(18) . ?
P3 Ru1 2.3230(19) . ?
P4 Ru1 2.371(2) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 C6 C7 C8 1.8(11) . . . . ?
P1 C6 C7 C8 -179.0(6) . . . . ?
C6 C7 C8 C9 -1.7(13) . . . . ?
C7 C8 C9 C10 1.2(16) . . . . ?
C8 C9 C10 C11 -0.7(16) . . . . ?
C9 C10 C11 C6 0.9(14) . . . . ?
C7 C6 C11 C10 -1.4(12) . . . . ?
P1 C6 C11 C10 179.4(6) . . . . ?
C17 C12 C13 C14 -2.7(12) . . . . ?
P1 C12 C13 C14 -178.9(7) . . . . ?
C12 C13 C14 C15 3.7(14) . . . . ?
C13 C14 C15 C16 -1.7(14) . . . . ?
C14 C15 C16 C17 -1.3(15) . . . . ?
C15 C16 C17 C12 2.3(15) . . . . ?
C13 C12 C17 C16 -0.3(12) . . . . ?
P1 C12 C17 C16 175.7(7) . . . . ?
C23 C18 C19 C20 2.0(15) . . . . ?
P2 C18 C19 C20 176.1(9) . . . . ?
C18 C19 C20 C21 -2(2) . . . . ?
C19 C20 C21 C22 2(2) . . . . ?
C20 C21 C22 C23 -1(2) . . . . ?
C19 C18 C23 C22 -1.7(14) . . . . ?
P2 C18 C23 C22 -175.6(8) . . . . ?
C21 C22 C23 C18 1.5(17) . . . . ?
C29 C24 C25 C26 2.1(13) . . . . ?
P2 C24 C25 C26 -180.0(7) . . . . ?
C24 C25 C26 C27 4.1(16) . . . . ?
C25 C26 C27 C28 -11(2) . . . . ?
C26 C27 C28 C29 12(2) . . . . ?
C25 C24 C29 C28 -1.6(14) . . . . ?
P2 C24 C29 C28 -179.6(8) . . . . ?
C27 C28 C29 C24 -5.1(19) . . . . ?
C36 C31 C32 C33 -2.1(13) . . . . ?
P3 C31 C32 C33 177.7(8) . . . . ?
C31 C32 C33 C34 2.8(17) . . . . ?
C32 C33 C34 C35 -1.2(19) . . . . ?
C33 C34 C35 C36 -1.0(16) . . . . ?
C32 C31 C36 C35 -0.1(11) . . . . ?
P3 C31 C36 C35 -179.9(6) . . . . ?
C34 C35 C36 C31 1.6(13) . . . . ?
C42 C37 C38 C39 1.7(12) . . . . ?
P3 C37 C38 C39 -175.2(7) . . . . ?
C37 C38 C39 C40 1.0(16) . . . . ?
C38 C39 C40 C41 -5.8(17) . . . . ?
C39 C40 C41 C42 7.6(15) . . . . ?
C40 C41 C42 C37 -5.2(14) . . . . ?
C38 C37 C42 C41 0.6(12) . . . . ?
P3 C37 C42 C41 177.6(7) . . . . ?
C48 C43 C44 C45 0.1(12) . . . . ?
P4 C43 C44 C45 178.5(7) . . . . ?
C43 C44 C45 C46 4.2(15) . . . . ?
C44 C45 C46 C47 -8(2) . . . . ?
C45 C46 C47 C48 8(2) . . . . ?
C46 C47 C48 C43 -3.2(19) . . . . ?
C44 C43 C48 C47 -0.8(13) . . . . ?
P4 C43 C48 C47 -179.1(8) . . . . ?
C54 C49 C50 C51 0.1(12) . . . . ?
P4 C49 C50 C51 -176.4(6) . . . . ?
C49 C50 C51 C52 1.4(13) . . . . ?
C50 C51 C52 C53 -2.1(15) . . . . ?
C51 C52 C53 C54 1.3(15) . . . . ?
C50 C49 C54 C53 -0.9(12) . . . . ?
P4 C49 C54 C53 175.6(6) . . . . ?
C52 C53 C54 C49 0.2(14) . . . . ?
F6 B2 F5 F7 -108.4(16) . . . . ?
F8 B2 F5 F7 114.7(16) . . . . ?
F8 B2 F5 F6 -137(2) . . . . ?
F7 B2 F5 F6 108.4(16) . . . . ?
F6 B2 F5 F8 137(2) . . . . ?
F7 B2 F5 F8 -114.7(16) . . . . ?
F5 B2 F6 F7 109.6(16) . . . . ?
F8 B2 F6 F7 -114.4(17) . . . . ?
F8 B2 F6 F5 136(2) . . . . ?
F7 B2 F6 F5 -109.6(16) . . . . ?
F5 B2 F6 F8 -136(2) . . . . ?
F7 B2 F6 F8 114.4(17) . . . . ?
F7 F5 F6 B2 46.7(14) . . . . ?
F8 F5 F6 B2 -25.9(14) . . . . ?
B2 F5 F6 F7 -46.7(14) . . . . ?
F8 F5 F6 F7 -72.6(5) . . . . ?
B2 F5 F6 F8 25.9(14) . . . . ?
F7 F5 F6 F8 72.6(5) . . . . ?
F5 B2 F7 F6 -119.6(13) . . . . ?
F8 B2 F7 F6 120.8(14) . . . . ?
F6 B2 F7 F5 119.6(13) . . . . ?
F8 B2 F7 F5 -119.6(13) . . . . ?
F6 B2 F7 F8 -120.8(14) . . . . ?
F5 B2 F7 F8 119.6(13) . . . . ?
F5 F6 F7 B2 35.9(10) . . . . ?
F8 F6 F7 B2 -34.3(10) . . . . ?
B2 F6 F7 F5 -35.9(10) . . . . ?
F8 F6 F7 F5 -70.3(4) . . . . ?
B2 F6 F7 F8 34.3(10) . . . . ?
F5 F6 F7 F8 70.3(4) . . . . ?
F6 F5 F7 B2 -36.7(9) . . . . ?
F8 F5 F7 B2 35.2(9) . . . . ?
B2 F5 F7 F6 36.7(9) . . . . ?
F8 F5 F7 F6 71.9(5) . . . . ?
B2 F5 F7 F8 -35.2(9) . . . . ?
F6 F5 F7 F8 -71.9(5) . . . . ?
F6 B2 F8 F7 110.9(17) . . . . ?
F5 B2 F8 F7 -112.2(17) . . . . ?
F6 B2 F8 F5 -137(2) . . . . ?
F7 B2 F8 F5 112.2(17) . . . . ?
F5 B2 F8 F6 137(2) . . . . ?
F7 B2 F8 F6 -110.9(17) . . . . ?
F6 F7 F8 B2 -36.4(10) . . . . ?
F5 F7 F8 B2 36.6(10) . . . . ?
B2 F7 F8 F5 -36.6(10) . . . . ?
F6 F7 F8 F5 -73.0(5) . . . . ?
B2 F7 F8 F6 36.4(10) . . . . ?
F5 F7 F8 F6 73.0(5) . . . . ?
F7 F5 F8 B2 -42.1(13) . . . . ?
F6 F5 F8 B2 24.6(14) . . . . ?
B2 F5 F8 F7 42.1(13) . . . . ?
F6 F5 F8 F7 66.7(5) . . . . ?
B2 F5 F8 F6 -24.6(14) . . . . ?
F7 F5 F8 F6 -66.7(5) . . . . ?
F7 F6 F8 B2 43.4(14) . . . . ?
F5 F6 F8 B2 -25.4(14) . . . . ?
B2 F6 F8 F7 -43.4(14) . . . . ?
F5 F6 F8 F7 -68.8(5) . . . . ?
B2 F6 F8 F5 25.4(14) . . . . ?
F7 F6 F8 F5 68.8(5) . . . . ?
C2 C1 N1 Ru1 62(27) . . . . ?
C4 C3 N2 Ru1 75(17) . . . . ?
C11 C6 P1 C12 82.3(6) . . . . ?
C7 C6 P1 C12 -96.8(6) . . . . ?
C11 C6 P1 C5 -161.8(6) . . . . ?
C7 C6 P1 C5 19.1(7) . . . . ?
C11 C6 P1 Ru1 -54.6(7) . . . . ?
C7 C6 P1 Ru1 126.3(6) . . . . ?
C17 C12 P1 C6 107.5(7) . . . . ?
C13 C12 P1 C6 -76.6(6) . . . . ?
C17 C12 P1 C5 -6.8(7) . . . . ?
C13 C12 P1 C5 169.2(5) . . . . ?
C17 C12 P1 Ru1 -110.0(6) . . . . ?
C13 C12 P1 Ru1 65.9(6) . . . . ?
P2 C5 P1 C6 149.0(3) . . . . ?
P2 C5 P1 C12 -99.3(3) . . . . ?
P2 C5 P1 Ru1 19.2(3) . . . . ?
C29 C24 P2 C5 -155.0(6) . . . . ?
C25 C24 P2 C5 27.1(7) . . . . ?
C29 C24 P2 C18 94.4(7) . . . . ?
C25 C24 P2 C18 -83.5(7) . . . . ?
C29 C24 P2 Ru1 -50.8(7) . . . . ?
C25 C24 P2 Ru1 131.3(6) . . . . ?
P1 C5 P2 C24 100.7(3) . . . . ?
P1 C5 P2 C18 -152.6(3) . . . . ?
P1 C5 P2 Ru1 -19.5(3) . . . . ?
C23 C18 P2 C24 105.6(7) . . . . ?
C19 C18 P2 C24 -68.3(7) . . . . ?
C23 C18 P2 C5 -4.4(8) . . . . ?
C19 C18 P2 C5 -178.4(7) . . . . ?
C23 C18 P2 Ru1 -115.1(7) . . . . ?
C19 C18 P2 Ru1 70.9(8) . . . . ?
C38 C37 P3 C31 -103.6(7) . . . . ?
C42 C37 P3 C31 79.6(7) . . . . ?
C38 C37 P3 C30 9.5(7) . . . . ?
C42 C37 P3 C30 -167.3(6) . . . . ?
C38 C37 P3 Ru1 113.3(6) . . . . ?
C42 C37 P3 Ru1 -63.5(6) . . . . ?
C32 C31 P3 C37 112.2(7) . . . . ?
C36 C31 P3 C37 -67.9(7) . . . . ?
C32 C31 P3 C30 -0.6(7) . . . . ?
C36 C31 P3 C30 179.3(6) . . . . ?
C32 C31 P3 Ru1 -110.4(6) . . . . ?
C36 C31 P3 Ru1 69.4(7) . . . . ?
P4 C30 P3 C37 97.0(3) . . . . ?
P4 C30 P3 C31 -152.0(3) . . . . ?
P4 C30 P3 Ru1 -21.2(3) . . . . ?
C50 C49 P4 C43 83.3(7) . . . . ?
C54 C49 P4 C43 -93.2(7) . . . . ?
C50 C49 P4 C30 -162.5(6) . . . . ?
C54 C49 P4 C30 21.0(8) . . . . ?
C50 C49 P4 Ru1 -53.2(8) . . . . ?
C54 C49 P4 Ru1 130.3(6) . . . . ?
C44 C43 P4 C49 -96.0(6) . . . . ?
C48 C43 P4 C49 82.3(7) . . . . ?
C44 C43 P4 C30 149.4(6) . . . . ?
C48 C43 P4 C30 -32.2(7) . . . . ?
C44 C43 P4 Ru1 45.9(6) . . . . ?
C48 C43 P4 Ru1 -135.8(6) . . . . ?
P3 C30 P4 C49 151.6(3) . . . . ?
P3 C30 P4 C43 -98.9(3) . . . . ?
P3 C30 P4 Ru1 20.7(2) . . . . ?
C3 N2 Ru1 N1 86(11) . . . . ?
C3 N2 Ru1 P3 167(10) . . . . ?
C3 N2 Ru1 P2 -79(11) . . . . ?
C3 N2 Ru1 P1 -8(11) . . . . ?
C3 N2 Ru1 P4 179(100) . . . . ?
C1 N1 Ru1 N2 53(15) . . . . ?
C1 N1 Ru1 P3 -114(15) . . . . ?
C1 N1 Ru1 P2 135(15) . . . . ?
C1 N1 Ru1 P1 142(15) . . . . ?
C1 N1 Ru1 P4 -44(15) . . . . ?
C37 P3 Ru1 N2 -81.4(8) . . . . ?
C31 P3 Ru1 N2 145.2(8) . . . . ?
C30 P3 Ru1 N2 29.6(8) . . . . ?
C37 P3 Ru1 N1 -1.2(3) . . . . ?
C31 P3 Ru1 N1 -134.6(4) . . . . ?
C30 P3 Ru1 N1 109.8(3) . . . . ?
C37 P3 Ru1 P2 164.6(3) . . . . ?
C31 P3 Ru1 P2 31.2(4) . . . . ?
C30 P3 Ru1 P2 -84.4(2) . . . . ?
C37 P3 Ru1 P1 93.5(3) . . . . ?
C31 P3 Ru1 P1 -39.9(4) . . . . ?
C30 P3 Ru1 P1 -155.4(2) . . . . ?
C37 P3 Ru1 P4 -93.8(3) . . . . ?
C31 P3 Ru1 P4 132.7(4) . . . . ?
C30 P3 Ru1 P4 17.2(2) . . . . ?
C24 P2 Ru1 N2 -4.9(3) . . . . ?
C5 P2 Ru1 N2 105.6(3) . . . . ?
C18 P2 Ru1 N2 -138.7(4) . . . . ?
C24 P2 Ru1 N1 -86.7(7) . . . . ?
C5 P2 Ru1 N1 23.8(7) . . . . ?
C18 P2 Ru1 N1 139.5(7) . . . . ?
C24 P2 Ru1 P3 162.9(3) . . . . ?
C5 P2 Ru1 P3 -86.6(2) . . . . ?
C18 P2 Ru1 P3 29.0(4) . . . . ?
C24 P2 Ru1 P1 -94.5(3) . . . . ?
C5 P2 Ru1 P1 16.0(2) . . . . ?
C18 P2 Ru1 P1 131.7(4) . . . . ?
C24 P2 Ru1 P4 92.0(3) . . . . ?
C5 P2 Ru1 P4 -157.6(2) . . . . ?
C18 P2 Ru1 P4 -41.9(4) . . . . ?
C6 P1 Ru1 N2 138.9(3) . . . . ?
C12 P1 Ru1 N2 6.4(3) . . . . ?
C5 P1 Ru1 N2 -107.0(3) . . . . ?
C6 P1 Ru1 N1 52.4(3) . . . . ?
C12 P1 Ru1 N1 -80.1(3) . . . . ?
C5 P1 Ru1 N1 166.5(3) . . . . ?
C6 P1 Ru1 P3 -39.9(3) . . . . ?
C12 P1 Ru1 P3 -172.4(2) . . . . ?
C5 P1 Ru1 P3 74.2(2) . . . . ?
C6 P1 Ru1 P2 -129.6(3) . . . . ?
C12 P1 Ru1 P2 97.9(2) . . . . ?
C5 P1 Ru1 P2 -15.5(2) . . . . ?
C6 P1 Ru1 P4 -87.6(5) . . . . ?
C12 P1 Ru1 P4 140.0(5) . . . . ?
C5 P1 Ru1 P4 26.5(5) . . . . ?
C49 P4 Ru1 N2 49.2(4) . . . . ?
C43 P4 Ru1 N2 -81.7(3) . . . . ?
C30 P4 Ru1 N2 165.8(3) . . . . ?
C49 P4 Ru1 N1 136.0(4) . . . . ?
C43 P4 Ru1 N1 5.1(3) . . . . ?
C30 P4 Ru1 N1 -107.4(3) . . . . ?
C49 P4 Ru1 P3 -133.7(4) . . . . ?
C43 P4 Ru1 P3 95.4(3) . . . . ?
C30 P4 Ru1 P3 -17.1(2) . . . . ?
C49 P4 Ru1 P2 -43.7(4) . . . . ?
C43 P4 Ru1 P2 -174.5(3) . . . . ?
C30 P4 Ru1 P2 72.9(2) . . . . ?
C49 P4 Ru1 P1 -84.0(6) . . . . ?
C43 P4 Ru1 P1 145.2(5) . . . . ?
C30 P4 Ru1 P1 32.6(5) . . . . ?
