#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/32/7013271.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_7013271
loop_
_publ_author_name
'Richard L. Cordiner'
'Deborah Corcoran'
'Dmitri S. Yufit'
'Andrés E. Goeta'
'Judith A. K. Howard'
'Paul J. Low'
_publ_section_title
;
 Cyanoacetylenes and cyanoacetylides: versatile ligands in
 organometallic chemistry
;
_journal_issue                   18
_journal_name_full               'Dalton Trans.'
_journal_page_first              3541
_journal_page_last               3549
_journal_paper_doi               10.1039/b306089f
_journal_year                    2003
_chemical_formula_sum            'C48 H40 F6 N P3 Ru'
_chemical_formula_weight         938.79
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.921(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6383(4)
_cell_length_b                   13.9146(3)
_cell_length_c                   20.1345(5)
_cell_measurement_reflns_used    9687
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.97
_cell_volume                     4144.55(17)
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART-6K CCD Diffractometer'
_diffrn_measurement_method       ω
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            44123
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.44
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         10287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0282P)²+2.4625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                9438
_reflns_number_total             10287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b306089f.txt
_cod_data_source_block           3
_cod_original_cell_volume        4144.5(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7013271
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 0.842147(7) 0.311804(7) 0.170087(5) 0.01508(3) Uani 1 1 d . . .
N1 N 0.97474(8) 0.34386(8) 0.18767(6) 0.0198(2) Uani 1 1 d . . .
C2 C 1.05081(9) 0.35910(10) 0.20587(8) 0.0228(3) Uani 1 1 d . . .
P1 P 0.78901(2) 0.38068(2) 0.058498(17) 0.01682(7) Uani 1 1 d . . .
P2 P 0.87177(2) 0.15870(2) 0.135378(18) 0.01646(7) Uani 1 1 d . . .
P3 P 1.46110(3) 0.13042(3) 0.18961(2) 0.02503(8) Uani 1 1 d . . .
F1 F 1.35379(6) 0.12505(8) 0.17152(6) 0.0422(3) Uani 1 1 d . . .
F2 F 1.44892(9) 0.20126(10) 0.12483(7) 0.0607(4) Uani 1 1 d . . .
F3 F 1.46605(8) 0.21905(7) 0.24114(6) 0.0445(3) Uani 1 1 d . . .
F4 F 1.47487(7) 0.05815(7) 0.25377(5) 0.0313(2) Uani 1 1 d . . .
F5 F 1.45737(6) 0.03919(8) 0.13964(5) 0.0375(2) Uani 1 1 d . . .
F6 F 1.56927(6) 0.13528(8) 0.20726(5) 0.0360(2) Uani 1 1 d . . .
C11 C 1.14705(9) 0.37464(10) 0.22978(8) 0.0249(3) Uani 1 1 d . . .
C12 C 1.18972(10) 0.40466(12) 0.29856(9) 0.0290(3) Uani 1 1 d . . .
H12 H 1.1558 0.4161 0.3293 0.035 Uiso 1 1 calc R . .
C13 C 1.28298(11) 0.41766(13) 0.32157(10) 0.0358(4) Uani 1 1 d . . .
H13 H 1.3130 0.4383 0.3683 0.043 Uiso 1 1 calc R . .
C14 C 1.33207(11) 0.40066(14) 0.27673(11) 0.0408(4) Uani 1 1 d . . .
H14 H 1.3957 0.4096 0.2929 0.049 Uiso 1 1 calc R . .
C15 C 1.28950(12) 0.37084(15) 0.20870(11) 0.0429(4) Uani 1 1 d . . .
H15 H 1.3240 0.3590 0.1784 0.051 Uiso 1 1 calc R . .
C16 C 1.19631(11) 0.35799(13) 0.18420(10) 0.0348(4) Uani 1 1 d . . .
H16 H 1.1666 0.3382 0.1372 0.042 Uiso 1 1 calc R . .
C21 C 0.71383(10) 0.30437(10) 0.19355(8) 0.0218(3) Uani 1 1 d . . .
H21 H 0.6546 0.2800 0.1616 0.026 Uiso 1 1 calc R . .
C22 C 0.78029(10) 0.25002(11) 0.24555(7) 0.0237(3) Uani 1 1 d . . .
H22 H 0.7762 0.1801 0.2555 0.028 Uiso 1 1 calc R . .
C23 C 0.85108(10) 0.31274(11) 0.28274(7) 0.0254(3) Uani 1 1 d . . .
H23 H 0.9053 0.2948 0.3233 0.031 Uiso 1 1 calc R . .
C24 C 0.82816(10) 0.40761(11) 0.25493(7) 0.0247(3) Uani 1 1 d . . .
H24 H 0.8636 0.4675 0.2726 0.030 Uiso 1 1 calc R . .
C25 C 0.74387(10) 0.40231(10) 0.20112(8) 0.0224(3) Uani 1 1 d . . .
H25 H 0.7096 0.4581 0.1739 0.027 Uiso 1 1 calc R . .
C31 C 0.84508(10) 0.37131(10) -0.00832(7) 0.0227(3) Uani 1 1 d . . .
C32 C 0.93865(10) 0.38513(11) 0.01438(8) 0.0260(3) Uani 1 1 d . . .
H32 H 0.9703 0.3931 0.0630 0.031 Uiso 1 1 calc R . .
C33 C 0.98612(12) 0.38744(12) -0.03326(9) 0.0327(3) Uani 1 1 d . . .
H33 H 1.0497 0.3972 -0.0172 0.039 Uiso 1 1 calc R . .
C34 C 0.94058(14) 0.37553(13) -0.10411(10) 0.0396(4) Uani 1 1 d . . .
H34 H 0.9729 0.3760 -0.1367 0.048 Uiso 1 1 calc R . .
C35 C 0.84788(14) 0.36291(15) -0.12746(9) 0.0426(4) Uani 1 1 d . . .
H35 H 0.8167 0.3557 -0.1762 0.051 Uiso 1 1 calc R . .
C36 C 0.79976(12) 0.36073(13) -0.08001(8) 0.0330(3) Uani 1 1 d . . .
H36 H 0.7361 0.3520 -0.0966 0.040 Uiso 1 1 calc R . .
C41 C 0.77996(9) 0.51269(10) 0.05930(7) 0.0195(3) Uani 1 1 d . . .
C42 C 0.82750(9) 0.56473(10) 0.11878(7) 0.0222(3) Uani 1 1 d . . .
H42 H 0.8644 0.5319 0.1593 0.027 Uiso 1 1 calc R . .
C43 C 0.82153(11) 0.66473(11) 0.11940(8) 0.0273(3) Uani 1 1 d . . .
H43 H 0.8541 0.6997 0.1603 0.033 Uiso 1 1 calc R . .
C44 C 0.76810(11) 0.71307(11) 0.06038(9) 0.0292(3) Uani 1 1 d . . .
H44 H 0.7625 0.7810 0.0613 0.035 Uiso 1 1 calc R . .
C45 C 0.72269(10) 0.66224(11) -0.00020(9) 0.0293(3) Uani 1 1 d . . .
H45 H 0.6873 0.6956 -0.0410 0.035 Uiso 1 1 calc R . .
C46 C 0.72898(10) 0.56273(11) -0.00110(8) 0.0250(3) Uani 1 1 d . . .
H46 H 0.6986 0.5283 -0.0428 0.030 Uiso 1 1 calc R . .
C51 C 0.67222(9) 0.34196(10) 0.01516(7) 0.0201(3) Uani 1 1 d . . .
C52 C 0.60032(9) 0.39205(11) 0.02595(7) 0.0232(3) Uani 1 1 d . . .
H52 H 0.6114 0.4512 0.0508 0.028 Uiso 1 1 calc R . .
C53 C 0.51245(10) 0.35585(12) 0.00049(8) 0.0279(3) Uani 1 1 d . . .
H53 H 0.4641 0.3904 0.0082 0.033 Uiso 1 1 calc R . .
C54 C 0.49534(10) 0.26972(12) -0.03607(8) 0.0292(3) Uani 1 1 d . . .
H54 H 0.4355 0.2451 -0.0532 0.035 Uiso 1 1 calc R . .
C55 C 0.56592(11) 0.21967(11) -0.04752(8) 0.0290(3) Uani 1 1 d . . .
H55 H 0.5543 0.1610 -0.0730 0.035 Uiso 1 1 calc R . .
C56 C 0.65383(10) 0.25502(10) -0.02177(7) 0.0247(3) Uani 1 1 d . . .
H56 H 0.7019 0.2198 -0.0293 0.030 Uiso 1 1 calc R . .
C61 C 0.77621(9) 0.08348(9) 0.08550(7) 0.0185(2) Uani 1 1 d . . .
C62 C 0.69857(9) 0.08385(10) 0.10553(7) 0.0221(3) Uani 1 1 d . . .
H62 H 0.6950 0.1264 0.1415 0.027 Uiso 1 1 calc R . .
C63 C 0.62642(9) 0.02293(11) 0.07367(8) 0.0245(3) Uani 1 1 d . . .
H63 H 0.5749 0.0227 0.0888 0.029 Uiso 1 1 calc R . .
C64 C 0.62978(10) -0.03747(11) 0.01978(8) 0.0246(3) Uani 1 1 d . . .
H64 H 0.5800 -0.0780 -0.0029 0.030 Uiso 1 1 calc R . .
C65 C 0.70633(10) -0.03848(10) -0.00086(8) 0.0242(3) Uani 1 1 d . . .
H65 H 0.7086 -0.0795 -0.0380 0.029 Uiso 1 1 calc R . .
C66 C 0.77981(9) 0.02025(10) 0.03251(7) 0.0218(3) Uani 1 1 d . . .
H66 H 0.8327 0.0173 0.0192 0.026 Uiso 1 1 calc R . .
C71 C 0.92423(9) 0.08040(10) 0.21140(7) 0.0199(3) Uani 1 1 d . . .
C72 C 0.90980(9) -0.01886(10) 0.20746(8) 0.0231(3) Uani 1 1 d . . .
H72 H 0.8709 -0.0465 0.1653 0.028 Uiso 1 1 calc R . .
C73 C 0.95186(10) -0.07761(11) 0.26472(8) 0.0271(3) Uani 1 1 d . . .
H73 H 0.9417 -0.1450 0.2614 0.032 Uiso 1 1 calc R . .
C74 C 1.00845(10) -0.03817(12) 0.32644(8) 0.0291(3) Uani 1 1 d . . .
H74 H 1.0366 -0.0783 0.3656 0.035 Uiso 1 1 calc R . .
C75 C 1.02396(11) 0.06025(12) 0.33102(8) 0.0307(3) Uani 1 1 d . . .
H75 H 1.0631 0.0874 0.3732 0.037 Uiso 1 1 calc R . .
C76 C 0.98215(10) 0.11907(11) 0.27383(8) 0.0267(3) Uani 1 1 d . . .
H76 H 0.9931 0.1863 0.2773 0.032 Uiso 1 1 calc R . .
C81 C 0.95394(9) 0.14919(10) 0.08814(8) 0.0210(3) Uani 1 1 d . . .
C82 C 1.04608(10) 0.13895(11) 0.12525(9) 0.0288(3) Uani 1 1 d . . .
H82 H 1.0656 0.1318 0.1748 0.035 Uiso 1 1 calc R . .
C83 C 1.10945(11) 0.13918(12) 0.08992(11) 0.0365(4) Uani 1 1 d . . .
H83 H 1.1720 0.1339 0.1157 0.044 Uiso 1 1 calc R . .
C84 C 1.08160(12) 0.14701(12) 0.01767(11) 0.0374(4) Uani 1 1 d . . .
H84 H 1.1250 0.1465 -0.0062 0.045 Uiso 1 1 calc R . .
C85 C 0.99074(12) 0.15559(11) -0.01990(9) 0.0330(3) Uani 1 1 d . . .
H85 H 0.9716 0.1597 -0.0697 0.040 Uiso 1 1 calc R . .
C86 C 0.92727(11) 0.15818(10) 0.01501(8) 0.0254(3) Uani 1 1 d . . .
H86 H 0.8651 0.1661 -0.0111 0.030 Uiso 1 1 calc R . .
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'
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
_geom_angle_publ_flag
N1 Ru1 C21 156.60(5) . . ?
N1 Ru1 C22 127.61(5) . . ?
C21 Ru1 C22 37.65(5) . . ?
N1 Ru1 C23 95.60(5) . . ?
C21 Ru1 C23 62.84(5) . . ?
C22 Ru1 C23 37.17(5) . . ?
N1 Ru1 C25 125.71(5) . . ?
C21 Ru1 C25 37.71(5) . . ?
C22 Ru1 C25 62.22(5) . . ?
C23 Ru1 C25 62.10(5) . . ?
N1 Ru1 C24 94.76(5) . . ?
C21 Ru1 C24 62.81(5) . . ?
C22 Ru1 C24 62.32(5) . . ?
C23 Ru1 C24 37.50(5) . . ?
C25 Ru1 C24 36.88(5) . . ?
N1 Ru1 P1 95.86(3) . . ?
C21 Ru1 P1 99.24(4) . . ?
C22 Ru1 P1 135.99(4) . . ?
C23 Ru1 P1 149.70(4) . . ?
C25 Ru1 P1 88.58(4) . . ?
C24 Ru1 P1 113.50(4) . . ?
N1 Ru1 P2 87.83(3) . . ?
C21 Ru1 P2 107.67(4) . . ?
C22 Ru1 P2 91.39(4) . . ?
C23 Ru1 P2 110.93(4) . . ?
C25 Ru1 P2 145.26(4) . . ?
C24 Ru1 P2 148.42(4) . . ?
P1 Ru1 P2 97.459(12) . . ?
C2 N1 Ru1 171.70(12) . . ?
N1 C2 C11 177.84(16) . . ?
C51 P1 C31 105.66(7) . . ?
C51 P1 C41 103.29(6) . . ?
C31 P1 C41 97.69(6) . . ?
C51 P1 Ru1 109.06(4) . . ?
C31 P1 Ru1 124.86(5) . . ?
C41 P1 Ru1 113.91(5) . . ?
C61 P2 C81 104.97(6) . . ?
C61 P2 C71 100.48(6) . . ?
C81 P2 C71 100.96(6) . . ?
C61 P2 Ru1 118.62(4) . . ?
C81 P2 Ru1 117.47(4) . . ?
C71 P2 Ru1 111.68(5) . . ?
F4 P3 F2 178.67(7) . . ?
F4 P3 F3 89.73(6) . . ?
F2 P3 F3 91.25(7) . . ?
F4 P3 F1 90.64(6) . . ?
F2 P3 F1 90.25(7) . . ?
F3 P3 F1 90.59(6) . . ?
F4 P3 F5 88.69(5) . . ?
F2 P3 F5 90.33(7) . . ?
F3 P3 F5 178.35(7) . . ?
F1 P3 F5 89.89(6) . . ?
F4 P3 F6 89.51(5) . . ?
F2 P3 F6 89.59(6) . . ?
F3 P3 F6 89.88(6) . . ?
F1 P3 F6 179.50(7) . . ?
F5 P3 F6 89.63(5) . . ?
C12 C11 C16 121.01(14) . . ?
C12 C11 C2 119.31(14) . . ?
C16 C11 C2 119.68(14) . . ?
C13 C12 C11 118.87(15) . . ?
C14 C13 C12 120.30(16) . . ?
C15 C14 C13 120.61(15) . . ?
C14 C15 C16 120.27(17) . . ?
C15 C16 C11 118.95(16) . . ?
C22 C21 C25 106.84(13) . . ?
C22 C21 Ru1 71.71(8) . . ?
C25 C21 Ru1 71.88(8) . . ?
C23 C22 C21 108.60(13) . . ?
C23 C22 Ru1 71.61(8) . . ?
C21 C22 Ru1 70.65(8) . . ?
C22 C23 C24 107.88(13) . . ?
C22 C23 Ru1 71.22(8) . . ?
C24 C23 Ru1 71.48(8) . . ?
C25 C24 C23 107.75(13) . . ?
C25 C24 Ru1 71.35(8) . . ?
C23 C24 Ru1 71.03(8) . . ?
C24 C25 C21 108.89(13) . . ?
C24 C25 Ru1 71.77(8) . . ?
C21 C25 Ru1 70.41(8) . . ?
C36 C31 C32 118.68(14) . . ?
C36 C31 P1 124.31(12) . . ?
C32 C31 P1 116.70(11) . . ?
C33 C32 C31 120.93(15) . . ?
C34 C33 C32 119.83(16) . . ?
C33 C34 C35 119.91(15) . . ?
C34 C35 C36 120.60(16) . . ?
C31 C36 C35 120.04(16) . . ?
C42 C41 C46 118.85(13) . . ?
C42 C41 P1 120.37(10) . . ?
C46 C41 P1 120.69(11) . . ?
C41 C42 C43 120.57(13) . . ?
C44 C43 C42 120.02(15) . . ?
C43 C44 C45 120.02(14) . . ?
C46 C45 C44 120.05(14) . . ?
C45 C46 C41 120.40(14) . . ?
C52 C51 C56 118.44(13) . . ?
C52 C51 P1 120.48(11) . . ?
C56 C51 P1 120.57(11) . . ?
C53 C52 C51 120.56(14) . . ?
C54 C53 C52 120.30(14) . . ?
C55 C54 C53 119.72(14) . . ?
C54 C55 C56 120.26(14) . . ?
C55 C56 C51 120.72(14) . . ?
C62 C61 C66 118.43(12) . . ?
C62 C61 P2 118.01(10) . . ?
C66 C61 P2 123.35(10) . . ?
C63 C62 C61 121.02(13) . . ?
C64 C63 C62 119.96(13) . . ?
C63 C64 C65 119.69(13) . . ?
C64 C65 C66 120.42(13) . . ?
C65 C66 C61 120.43(13) . . ?
C76 C71 C72 118.51(13) . . ?
C76 C71 P2 120.29(11) . . ?
C72 C71 P2 121.16(11) . . ?
C73 C72 C71 120.59(14) . . ?
C74 C73 C72 120.24(14) . . ?
C73 C74 C75 119.86(14) . . ?
C74 C75 C76 120.01(15) . . ?
C75 C76 C71 120.79(14) . . ?
C82 C81 C86 118.35(13) . . ?
C82 C81 P2 120.25(12) . . ?
C86 C81 P2 121.27(11) . . ?
C83 C82 C81 120.44(16) . . ?
C84 C83 C82 120.25(16) . . ?
C83 C84 C85 120.05(15) . . ?
C84 C85 C86 120.10(16) . . ?
C85 C86 C81 120.77(15) . . ?
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
Ru1 N1 2.0366(11) . ?
Ru1 C21 2.2079(14) . ?
Ru1 C22 2.2219(14) . ?
Ru1 C23 2.2269(14) . ?
Ru1 C25 2.2274(13) . ?
Ru1 C24 2.2328(14) . ?
Ru1 P1 2.3338(3) . ?
Ru1 P2 2.3348(3) . ?
N1 C2 1.1454(18) . ?
C2 C11 1.4400(19) . ?
P1 C51 1.8314(14) . ?
P1 C31 1.8332(14) . ?
P1 C41 1.8427(14) . ?
P2 C61 1.8342(13) . ?
P2 C81 1.8345(14) . ?
P2 C71 1.8409(14) . ?
P3 F4 1.5957(10) . ?
P3 F2 1.5963(11) . ?
P3 F3 1.5972(11) . ?
P3 F1 1.5993(10) . ?
P3 F5 1.6091(11) . ?
P3 F6 1.6132(10) . ?
C11 C12 1.392(2) . ?
C11 C16 1.396(2) . ?
C12 C13 1.391(2) . ?
C13 C14 1.382(3) . ?
C14 C15 1.379(3) . ?
C15 C16 1.390(2) . ?
C21 C22 1.429(2) . ?
C21 C25 1.433(2) . ?
C22 C23 1.418(2) . ?
C23 C24 1.433(2) . ?
C24 C25 1.411(2) . ?
C31 C36 1.394(2) . ?
C31 C32 1.398(2) . ?
C32 C33 1.391(2) . ?
C33 C34 1.382(3) . ?
C34 C35 1.383(3) . ?
C35 C36 1.395(2) . ?
C41 C42 1.3906(19) . ?
C41 C46 1.4038(19) . ?
C42 C43 1.395(2) . ?
C43 C44 1.385(2) . ?
C44 C45 1.390(2) . ?
C45 C46 1.389(2) . ?
C51 C52 1.398(2) . ?
C51 C56 1.400(2) . ?
C52 C53 1.396(2) . ?
C53 C54 1.386(2) . ?
C54 C55 1.386(2) . ?
C55 C56 1.392(2) . ?
C61 C62 1.3980(19) . ?
C61 C66 1.3980(19) . ?
C62 C63 1.3906(19) . ?
C63 C64 1.387(2) . ?
C64 C65 1.389(2) . ?
C65 C66 1.3925(19) . ?
C71 C76 1.397(2) . ?
C71 C72 1.3976(19) . ?
C72 C73 1.392(2) . ?
C73 C74 1.384(2) . ?
C74 C75 1.389(2) . ?
C75 C76 1.391(2) . ?
C81 C82 1.399(2) . ?
C81 C86 1.400(2) . ?
C82 C83 1.395(2) . ?
C83 C84 1.381(3) . ?
C84 C85 1.381(3) . ?
C85 C86 1.390(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
C21 Ru1 N1 C2 36.4(9) . . . . ?
C22 Ru1 N1 C2 -6.2(8) . . . . ?
C23 Ru1 N1 C2 14.5(8) . . . . ?
C25 Ru1 N1 C2 74.0(8) . . . . ?
C24 Ru1 N1 C2 52.2(8) . . . . ?
P1 Ru1 N1 C2 166.4(8) . . . . ?
P2 Ru1 N1 C2 -96.3(8) . . . . ?
Ru1 N1 C2 C11 56(5) . . . . ?
N1 Ru1 P1 C51 166.91(6) . . . . ?
C21 Ru1 P1 C51 -31.02(6) . . . . ?
C22 Ru1 P1 C51 -21.50(8) . . . . ?
C23 Ru1 P1 C51 -81.38(10) . . . . ?
C25 Ru1 P1 C51 -67.33(6) . . . . ?
C24 Ru1 P1 C51 -95.29(6) . . . . ?
P2 Ru1 P1 C51 78.34(5) . . . . ?
N1 Ru1 P1 C31 40.85(7) . . . . ?
C21 Ru1 P1 C31 -157.09(7) . . . . ?
C22 Ru1 P1 C31 -147.56(8) . . . . ?
C23 Ru1 P1 C31 152.56(10) . . . . ?
C25 Ru1 P1 C31 166.61(7) . . . . ?
C24 Ru1 P1 C31 138.64(7) . . . . ?
P2 Ru1 P1 C31 -47.72(6) . . . . ?
N1 Ru1 P1 C41 -78.30(6) . . . . ?
C21 Ru1 P1 C41 83.76(6) . . . . ?
C22 Ru1 P1 C41 93.29(7) . . . . ?
C23 Ru1 P1 C41 33.41(10) . . . . ?
C25 Ru1 P1 C41 47.45(6) . . . . ?
C24 Ru1 P1 C41 19.49(6) . . . . ?
P2 Ru1 P1 C41 -166.87(5) . . . . ?
N1 Ru1 P2 C61 -163.52(6) . . . . ?
C21 Ru1 P2 C61 34.33(6) . . . . ?
C22 Ru1 P2 C61 68.89(6) . . . . ?
C23 Ru1 P2 C61 101.31(7) . . . . ?
C25 Ru1 P2 C61 30.44(9) . . . . ?
C24 Ru1 P2 C61 100.90(9) . . . . ?
P1 Ru1 P2 C61 -67.90(5) . . . . ?
N1 Ru1 P2 C81 -35.54(6) . . . . ?
C21 Ru1 P2 C81 162.31(7) . . . . ?
C22 Ru1 P2 C81 -163.13(7) . . . . ?
C23 Ru1 P2 C81 -130.71(7) . . . . ?
C25 Ru1 P2 C81 158.42(8) . . . . ?
C24 Ru1 P2 C81 -131.12(9) . . . . ?
P1 Ru1 P2 C81 60.08(5) . . . . ?
N1 Ru1 P2 C71 80.39(6) . . . . ?
C21 Ru1 P2 C71 -81.76(6) . . . . ?
C22 Ru1 P2 C71 -47.20(6) . . . . ?
C23 Ru1 P2 C71 -14.78(6) . . . . ?
C25 Ru1 P2 C71 -85.66(8) . . . . ?
C24 Ru1 P2 C71 -15.19(9) . . . . ?
P1 Ru1 P2 C71 176.01(5) . . . . ?
N1 C2 C11 C12 -86(4) . . . . ?
N1 C2 C11 C16 93(4) . . . . ?
C16 C11 C12 C13 -0.2(2) . . . . ?
C2 C11 C12 C13 178.76(15) . . . . ?
C11 C12 C13 C14 -0.2(3) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C14 C15 C16 C11 -0.8(3) . . . . ?
C12 C11 C16 C15 0.7(3) . . . . ?
C2 C11 C16 C15 -178.28(16) . . . . ?
N1 Ru1 C21 C22 -61.33(16) . . . . ?
C23 Ru1 C21 C22 -36.74(8) . . . . ?
C25 Ru1 C21 C22 -115.42(12) . . . . ?
C24 Ru1 C21 C22 -79.10(9) . . . . ?
P1 Ru1 C21 C22 169.15(8) . . . . ?
P2 Ru1 C21 C22 68.20(8) . . . . ?
N1 Ru1 C21 C25 54.09(16) . . . . ?
C22 Ru1 C21 C25 115.42(12) . . . . ?
C23 Ru1 C21 C25 78.68(9) . . . . ?
C24 Ru1 C21 C25 36.32(8) . . . . ?
P1 Ru1 C21 C25 -75.43(8) . . . . ?
P2 Ru1 C21 C25 -176.38(7) . . . . ?
C25 C21 C22 C23 -1.85(16) . . . . ?
Ru1 C21 C22 C23 61.90(10) . . . . ?
C25 C21 C22 Ru1 -63.75(9) . . . . ?
N1 Ru1 C22 C23 35.67(11) . . . . ?
C21 Ru1 C22 C23 -118.23(12) . . . . ?
C25 Ru1 C22 C23 -79.60(9) . . . . ?
C24 Ru1 C22 C23 -37.72(9) . . . . ?
P1 Ru1 C22 C23 -133.74(8) . . . . ?
P2 Ru1 C22 C23 124.01(8) . . . . ?
N1 Ru1 C22 C21 153.90(8) . . . . ?
C23 Ru1 C22 C21 118.23(12) . . . . ?
C25 Ru1 C22 C21 38.64(8) . . . . ?
C24 Ru1 C22 C21 80.51(9) . . . . ?
P1 Ru1 C22 C21 -15.51(11) . . . . ?
P2 Ru1 C22 C21 -117.76(8) . . . . ?
C21 C22 C23 C24 1.17(16) . . . . ?
Ru1 C22 C23 C24 62.47(10) . . . . ?
C21 C22 C23 Ru1 -61.29(10) . . . . ?
N1 Ru1 C23 C22 -152.34(9) . . . . ?
C21 Ru1 C23 C22 37.21(8) . . . . ?
C25 Ru1 C23 C22 79.95(9) . . . . ?
C24 Ru1 C23 C22 117.13(13) . . . . ?
P1 Ru1 C23 C22 95.88(10) . . . . ?
P2 Ru1 C23 C22 -62.52(9) . . . . ?
N1 Ru1 C23 C24 90.53(9) . . . . ?
C21 Ru1 C23 C24 -79.91(9) . . . . ?
C22 Ru1 C23 C24 -117.13(13) . . . . ?
C25 Ru1 C23 C24 -37.18(8) . . . . ?
P1 Ru1 C23 C24 -21.24(14) . . . . ?
P2 Ru1 C23 C24 -179.65(7) . . . . ?
C22 C23 C24 C25 -0.02(16) . . . . ?
Ru1 C23 C24 C25 62.28(10) . . . . ?
C22 C23 C24 Ru1 -62.30(10) . . . . ?
N1 Ru1 C24 C25 149.86(9) . . . . ?
C21 Ru1 C24 C25 -37.13(8) . . . . ?
C22 Ru1 C24 C25 -79.76(9) . . . . ?
C23 Ru1 C24 C25 -117.15(13) . . . . ?
P1 Ru1 C24 C25 51.35(9) . . . . ?
P2 Ru1 C24 C25 -116.52(9) . . . . ?
N1 Ru1 C24 C23 -92.99(9) . . . . ?
C21 Ru1 C24 C23 80.02(9) . . . . ?
C22 Ru1 C24 C23 37.39(9) . . . . ?
C25 Ru1 C24 C23 117.15(13) . . . . ?
P1 Ru1 C24 C23 168.50(7) . . . . ?
P2 Ru1 C24 C23 0.62(13) . . . . ?
C23 C24 C25 C21 -1.14(16) . . . . ?
Ru1 C24 C25 C21 60.94(9) . . . . ?
C23 C24 C25 Ru1 -62.07(10) . . . . ?
C22 C21 C25 C24 1.84(15) . . . . ?
Ru1 C21 C25 C24 -61.79(10) . . . . ?
C22 C21 C25 Ru1 63.63(9) . . . . ?
N1 Ru1 C25 C24 -38.05(11) . . . . ?
C21 Ru1 C25 C24 118.62(12) . . . . ?
C22 Ru1 C25 C24 80.05(9) . . . . ?
C23 Ru1 C25 C24 37.80(9) . . . . ?
P1 Ru1 C25 C24 -134.24(8) . . . . ?
P2 Ru1 C25 C24 124.69(8) . . . . ?
N1 Ru1 C25 C21 -156.66(8) . . . . ?
C22 Ru1 C25 C21 -38.57(8) . . . . ?
C23 Ru1 C25 C21 -80.82(9) . . . . ?
C24 Ru1 C25 C21 -118.62(12) . . . . ?
P1 Ru1 C25 C21 107.14(8) . . . . ?
P2 Ru1 C25 C21 6.07(12) . . . . ?
C51 P1 C31 C36 14.48(15) . . . . ?
C41 P1 C31 C36 -91.70(14) . . . . ?
Ru1 P1 C31 C36 141.97(12) . . . . ?
C51 P1 C31 C32 -171.92(11) . . . . ?
C41 P1 C31 C32 81.89(12) . . . . ?
Ru1 P1 C31 C32 -44.44(13) . . . . ?
C36 C31 C32 C33 -0.6(2) . . . . ?
P1 C31 C32 C33 -174.58(12) . . . . ?
C31 C32 C33 C34 -0.3(2) . . . . ?
C32 C33 C34 C35 1.0(3) . . . . ?
C33 C34 C35 C36 -0.9(3) . . . . ?
C32 C31 C36 C35 0.7(2) . . . . ?
P1 C31 C36 C35 174.22(14) . . . . ?
C34 C35 C36 C31 0.0(3) . . . . ?
C51 P1 C41 C42 137.52(11) . . . . ?
C31 P1 C41 C42 -114.31(12) . . . . ?
Ru1 P1 C41 C42 19.38(12) . . . . ?
C51 P1 C41 C46 -45.88(13) . . . . ?
C31 P1 C41 C46 62.28(12) . . . . ?
Ru1 P1 C41 C46 -164.03(10) . . . . ?
C46 C41 C42 C43 2.7(2) . . . . ?
P1 C41 C42 C43 179.39(11) . . . . ?
C41 C42 C43 C44 -0.2(2) . . . . ?
C42 C43 C44 C45 -2.0(2) . . . . ?
C43 C44 C45 C46 1.6(2) . . . . ?
C44 C45 C46 C41 1.0(2) . . . . ?
C42 C41 C46 C45 -3.1(2) . . . . ?
P1 C41 C46 C45 -179.78(12) . . . . ?
C31 P1 C51 C52 -137.57(12) . . . . ?
C41 P1 C51 C52 -35.51(13) . . . . ?
Ru1 P1 C51 C52 85.97(11) . . . . ?
C31 P1 C51 C56 50.82(13) . . . . ?
C41 P1 C51 C56 152.88(11) . . . . ?
Ru1 P1 C51 C56 -85.64(12) . . . . ?
C56 C51 C52 C53 0.1(2) . . . . ?
P1 C51 C52 C53 -171.69(11) . . . . ?
C51 C52 C53 C54 -0.2(2) . . . . ?
C52 C53 C54 C55 -0.2(2) . . . . ?
C53 C54 C55 C56 0.7(2) . . . . ?
C54 C55 C56 C51 -0.8(2) . . . . ?
C52 C51 C56 C55 0.4(2) . . . . ?
P1 C51 C56 C55 172.19(11) . . . . ?
C81 P2 C61 C62 -174.06(11) . . . . ?
C71 P2 C61 C62 81.49(11) . . . . ?
Ru1 P2 C61 C62 -40.44(12) . . . . ?
C81 P2 C61 C66 11.33(13) . . . . ?
C71 P2 C61 C66 -93.12(12) . . . . ?
Ru1 P2 C61 C66 144.95(10) . . . . ?
C66 C61 C62 C63 0.0(2) . . . . ?
P2 C61 C62 C63 -174.89(11) . . . . ?
C61 C62 C63 C64 -1.8(2) . . . . ?
C62 C63 C64 C65 1.6(2) . . . . ?
C63 C64 C65 C66 0.4(2) . . . . ?
C64 C65 C66 C61 -2.3(2) . . . . ?
C62 C61 C66 C65 2.1(2) . . . . ?
P2 C61 C66 C65 176.66(11) . . . . ?
C61 P2 C71 C76 -159.67(12) . . . . ?
C81 P2 C71 C76 92.68(12) . . . . ?
Ru1 P2 C71 C76 -32.96(13) . . . . ?
C61 P2 C71 C72 22.56(13) . . . . ?
C81 P2 C71 C72 -85.10(12) . . . . ?
Ru1 P2 C71 C72 149.27(10) . . . . ?
C76 C71 C72 C73 0.4(2) . . . . ?
P2 C71 C72 C73 178.22(11) . . . . ?
C71 C72 C73 C74 0.2(2) . . . . ?
C72 C73 C74 C75 -0.6(2) . . . . ?
C73 C74 C75 C76 0.5(2) . . . . ?
C74 C75 C76 C71 0.1(2) . . . . ?
C72 C71 C76 C75 -0.5(2) . . . . ?
P2 C71 C76 C75 -178.37(12) . . . . ?
C61 P2 C81 C82 -137.94(12) . . . . ?
C71 P2 C81 C82 -33.84(13) . . . . ?
Ru1 P2 C81 C82 87.80(12) . . . . ?
C61 P2 C81 C86 46.26(13) . . . . ?
C71 P2 C81 C86 150.35(12) . . . . ?
Ru1 P2 C81 C86 -88.00(12) . . . . ?
C86 C81 C82 C83 0.9(2) . . . . ?
P2 C81 C82 C83 -175.00(12) . . . . ?
C81 C82 C83 C84 -1.7(2) . . . . ?
C82 C83 C84 C85 0.6(3) . . . . ?
C83 C84 C85 C86 1.2(2) . . . . ?
C84 C85 C86 C81 -2.0(2) . . . . ?
C82 C81 C86 C85 0.9(2) . . . . ?
P2 C81 C86 C85 176.80(11) . . . . ?
