#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/47/7024783.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_7024783
loop_
_publ_author_name
'Bruce, Michael I.'
'Fox, Mark A.'
'Low, Paul J.'
'Skelton, Brian W.'
'Zaitseva, Natasha N.'
_publ_section_title
;
 Some reactions of an eta3-tetracyanobutadienyl-ruthenium complex.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3759
_journal_page_last               3770
_journal_paper_doi               10.1039/b921324d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C41 H35 N7 Na O P Ru'
_chemical_formula_sum            'C41 H35 N7 Na O P Ru'
_chemical_formula_weight         796.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2007-12-04T11:09:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 115.464(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5078(8)
_cell_length_b                   9.6382(2)
_cell_length_c                   22.4454(9)
_cell_measurement_reflns_used    13941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.8758
_cell_measurement_theta_min      2.7881
_cell_volume                     3810.2(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_UB_11      0.0116822916
_diffrn_orient_matrix_UB_12      -0.0575268672
_diffrn_orient_matrix_UB_13      0.0250138198
_diffrn_orient_matrix_UB_21      0.0084798982
_diffrn_orient_matrix_UB_22      0.04520452
_diffrn_orient_matrix_UB_23      0.031555256
_diffrn_orient_matrix_UB_31      -0.0319293596
_diffrn_orient_matrix_UB_32      -0.0090690112
_diffrn_orient_matrix_UB_33      -0.0013983625
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47404
_diffrn_reflns_theta_full        29
_diffrn_reflns_theta_max         29
_diffrn_reflns_theta_min         2.8
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.72183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.6
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         10103
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0598P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.122
_reflns_number_gt                6251
_reflns_number_total             10103
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b921324d.txt
_cod_data_source_block           br1386
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_database_code               7024783
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.294592(15) 0.59237(3) 0.379376(13) 0.01819(8) Uani 1 1 d .
P1 P 0.31070(5) 0.58972(9) 0.28387(4) 0.01898(18) Uani 1 1 d .
C111 C 0.41053(19) 0.5739(3) 0.29981(16) 0.0215(7) Uani 1 1 d .
C112 C 0.4501(2) 0.4515(4) 0.32759(17) 0.0250(8) Uani 1 1 d .
H112 H 0.4239 0.3761 0.3358 0.03 Uiso 1 1 calc R
C113 C 0.5266(2) 0.4384(4) 0.34334(17) 0.0281(8) Uani 1 1 d .
H113 H 0.5523 0.3536 0.3608 0.034 Uiso 1 1 calc R
C114 C 0.5654(2) 0.5489(4) 0.33358(19) 0.0350(9) Uani 1 1 d .
H114 H 0.618 0.5406 0.3445 0.042 Uiso 1 1 calc R
C115 C 0.5278(2) 0.6723(4) 0.3078(2) 0.0427(11) Uani 1 1 d .
H115 H 0.5549 0.7489 0.302 0.051 Uiso 1 1 calc R
C116 C 0.4508(2) 0.6843(4) 0.29055(19) 0.0316(9) Uani 1 1 d .
H116 H 0.4253 0.7687 0.2722 0.038 Uiso 1 1 calc R
C121 C 0.2602(2) 0.4631(3) 0.21892(16) 0.0206(7) Uani 1 1 d .
C122 C 0.2950(2) 0.3665(4) 0.19510(17) 0.0258(8) Uani 1 1 d .
H122 H 0.3487 0.3572 0.2155 0.031 Uiso 1 1 calc R
C123 C 0.2516(2) 0.2834(4) 0.14157(17) 0.0307(9) Uani 1 1 d .
H123 H 0.2758 0.2179 0.1253 0.037 Uiso 1 1 calc R
C124 C 0.1735(2) 0.2953(4) 0.11177(18) 0.0308(9) Uani 1 1 d .
H124 H 0.1442 0.2382 0.0751 0.037 Uiso 1 1 calc R
C125 C 0.1379(2) 0.3897(4) 0.13493(17) 0.0287(8) Uani 1 1 d .
H125 H 0.0841 0.3973 0.1148 0.034 Uiso 1 1 calc R
C126 C 0.1811(2) 0.4732(4) 0.18769(17) 0.0259(8) Uani 1 1 d .
H126 H 0.1564 0.5394 0.2032 0.031 Uiso 1 1 calc R
C131 C 0.2768(2) 0.7420(3) 0.23003(16) 0.0233(8) Uani 1 1 d .
C132 C 0.2809(2) 0.7425(4) 0.16948(18) 0.0317(9) Uani 1 1 d .
H132 H 0.3093 0.6731 0.1599 0.038 Uiso 1 1 calc R
C133 C 0.2433(2) 0.8444(4) 0.12321(19) 0.0372(10) Uani 1 1 d .
H133 H 0.2466 0.8457 0.0822 0.045 Uiso 1 1 calc R
C134 C 0.2008(2) 0.9446(4) 0.13675(19) 0.0361(10) Uani 1 1 d .
H134 H 0.1733 1.0119 0.1043 0.043 Uiso 1 1 calc R
C135 C 0.1987(2) 0.9464(4) 0.19661(19) 0.0333(9) Uani 1 1 d .
H135 H 0.1708 1.0168 0.2061 0.04 Uiso 1 1 calc R
C136 C 0.2368(2) 0.8465(4) 0.24381(18) 0.0257(8) Uani 1 1 d .
H136 H 0.2355 0.8496 0.2856 0.031 Uiso 1 1 calc R
C1 C 0.29562(19) 0.2531(3) 0.47032(16) 0.0201(7) Uani 1 1 d .
C11 C 0.3344(2) 0.1452(4) 0.51717(18) 0.0261(8) Uani 1 1 d .
N11 N 0.3621(2) 0.0612(3) 0.55598(16) 0.0345(8) Uani 1 1 d .
C12 C 0.2448(2) 0.3356(4) 0.48635(16) 0.0243(8) Uani 1 1 d .
N12 N 0.20530(19) 0.4008(3) 0.50080(15) 0.0316(7) Uani 1 1 d .
C2 C 0.30337(18) 0.2801(3) 0.41319(16) 0.0192(7) Uani 1 1 d .
C21 C 0.35770(19) 0.2030(3) 0.39548(16) 0.0193(7) Uani 1 1 d .
C22 C 0.43188(19) 0.1789(3) 0.44114(16) 0.0214(7) Uani 1 1 d .
H22 H 0.4482 0.2089 0.4855 0.026 Uiso 1 1 calc R
C23 C 0.4824(2) 0.1116(3) 0.42267(17) 0.0248(8) Uani 1 1 d .
H23 H 0.5333 0.0964 0.4541 0.03 Uiso 1 1 calc R
C24 C 0.4584(2) 0.0662(3) 0.35769(18) 0.0255(8) Uani 1 1 d .
H24 H 0.4931 0.021 0.3447 0.031 Uiso 1 1 calc R
C25 C 0.3839(2) 0.0873(3) 0.31235(17) 0.0241(7) Uani 1 1 d .
H25 H 0.367 0.0537 0.2685 0.029 Uiso 1 1 calc R
C26 C 0.3336(2) 0.1571(3) 0.33061(16) 0.0217(7) Uani 1 1 d .
H26 H 0.283 0.1737 0.299 0.026 Uiso 1 1 calc R
C3 C 0.25667(18) 0.3921(3) 0.37126(15) 0.0181(7) Uani 1 1 d .
C4 C 0.1815(2) 0.3669(3) 0.33195(16) 0.0201(7) Uani 1 1 d .
C41 C 0.14873(19) 0.2306(4) 0.32084(17) 0.0228(7) Uani 1 1 d .
N41 N 0.12616(17) 0.1190(3) 0.31239(16) 0.0307(7) Uani 1 1 d .
C51 C 0.1370(2) 0.4908(3) 0.30625(17) 0.0220(7) Uani 1 1 d .
N52 N 0.17778(16) 0.6087(3) 0.32561(13) 0.0206(6) Uani 1 1 d .
N53 N 0.12768(17) 0.7131(3) 0.30061(15) 0.0264(7) Uani 1 1 d .
N54 N 0.06020(17) 0.6591(3) 0.26762(16) 0.0316(7) Uani 1 1 d .
N55 N 0.06379(17) 0.5176(3) 0.26985(15) 0.0273(7) Uani 1 1 d .
C101 C 0.3755(2) 0.5850(4) 0.48369(17) 0.0363(10) Uani 1 1 d .
H101 H 0.3863 0.5018 0.5088 0.044 Uiso 1 1 calc R
C102 C 0.4137(2) 0.6323(4) 0.44699(18) 0.0326(9) Uani 1 1 d .
H102 H 0.4543 0.5871 0.4422 0.039 Uiso 1 1 calc R
C103 C 0.3797(2) 0.7619(4) 0.41827(17) 0.0358(10) Uani 1 1 d .
H103 H 0.3948 0.8193 0.3915 0.043 Uiso 1 1 calc R
C104 C 0.3211(2) 0.7899(4) 0.4360(2) 0.0409(11) Uani 1 1 d .
H104 H 0.2885 0.8684 0.4228 0.049 Uiso 1 1 calc R
C105 C 0.3185(2) 0.6810(4) 0.47703(19) 0.0384(10) Uani 1 1 d .
H105 H 0.2842 0.674 0.4967 0.046 Uiso 1 1 calc R
Na1 Na -0.05242(8) 0.41286(14) 0.19850(7) 0.0290(3) Uani 1 1 d .
C01 C -0.0353(4) 0.6493(7) 0.0831(4) 0.096(2) Uani 1 1 d .
H01A H -0.0194 0.6487 0.1309 0.144 Uiso 1 1 calc R
H01B H -0.0591 0.7386 0.0649 0.144 Uiso 1 1 calc R
H01C H 0.0091 0.6354 0.0741 0.144 Uiso 1 1 calc R
C02 C -0.0920(4) 0.5331(8) 0.0514(3) 0.098(2) Uani 1 1 d .
H02A H -0.1408 0.5554 0.0529 0.118 Uiso 1 1 calc R
H02B H -0.1015 0.5224 0.0046 0.118 Uiso 1 1 calc R
O03 O -0.0616(2) 0.4061(4) 0.08670(17) 0.0701(11) Uani 1 1 d .
C04 C -0.0996(4) 0.2862(10) 0.0513(3) 0.105(3) Uani 1 1 d .
H04A H -0.113 0.2991 0.0038 0.126 Uiso 1 1 calc R
H04B H -0.1472 0.2727 0.0562 0.126 Uiso 1 1 calc R
C05 C -0.0507(5) 0.1605(8) 0.0760(4) 0.116(3) Uani 1 1 d .
H05A H -0.0067 0.1684 0.0659 0.175 Uiso 1 1 calc R
H05B H -0.08 0.0777 0.0545 0.175 Uiso 1 1 calc R
H05C H -0.0332 0.1528 0.1239 0.175 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 0 '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'
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'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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 N52 75.84(12) . .
C3 Ru1 C101 97.53(13) . .
N52 Ru1 C101 136.88(14) . .
C3 Ru1 C102 117.49(14) . .
N52 Ru1 C102 163.70(13) . .
C101 Ru1 C102 37.35(15) . .
C3 Ru1 C105 111.56(14) . .
N52 Ru1 C105 104.98(13) . .
C101 Ru1 C105 37.23(16) . .
C102 Ru1 C105 62.39(15) . .
C3 Ru1 C104 147.65(15) . .
N52 Ru1 C104 101.25(13) . .
C101 Ru1 C104 62.17(15) . .
C102 Ru1 C104 62.45(15) . .
C105 Ru1 C104 37.15(15) . .
C3 Ru1 C103 155.27(15) . .
N52 Ru1 C103 128.36(14) . .
C101 Ru1 C103 62.04(14) . .
C102 Ru1 C103 37.78(15) . .
C105 Ru1 C103 61.47(14) . .
C104 Ru1 C103 36.41(15) . .
C3 Ru1 P1 95.49(9) . .
N52 Ru1 P1 90.84(8) . .
C101 Ru1 P1 132.26(12) . .
C102 Ru1 P1 96.79(10) . .
C105 Ru1 P1 151.14(11) . .
C104 Ru1 P1 116.84(12) . .
C103 Ru1 P1 89.76(10) . .
C111 P1 C121 105.28(15) . .
C111 P1 C131 104.32(16) . .
C121 P1 C131 95.21(15) . .
C111 P1 Ru1 112.33(11) . .
C121 P1 Ru1 120.53(11) . .
C131 P1 Ru1 116.80(12) . .
C116 C111 C112 118.2(3) . .
C116 C111 P1 122.0(3) . .
C112 C111 P1 119.6(3) . .
C113 C112 C111 121.2(3) . .
C113 C112 H112 119.4 . .
C111 C112 H112 119.4 . .
C114 C113 C112 119.6(4) . .
C114 C113 H113 120.2 . .
C112 C113 H113 120.2 . .
C113 C114 C115 120.2(4) . .
C113 C114 H114 119.9 . .
C115 C114 H114 119.9 . .
C116 C115 C114 120.3(4) . .
C116 C115 H115 119.9 . .
C114 C115 H115 119.9 . .
C115 C116 C111 120.6(4) . .
C115 C116 H116 119.7 . .
C111 C116 H116 119.7 . .
C122 C121 C126 118.1(3) . .
C122 C121 P1 124.7(3) . .
C126 C121 P1 117.0(3) . .
C121 C122 C123 120.2(3) . .
C121 C122 H122 119.9 . .
C123 C122 H122 119.9 . .
C124 C123 C122 120.5(3) . .
C124 C123 H123 119.8 . .
C122 C123 H123 119.8 . .
C125 C124 C123 120.2(3) . .
C125 C124 H124 119.9 . .
C123 C124 H124 119.9 . .
C124 C125 C126 119.3(3) . .
C124 C125 H125 120.4 . .
C126 C125 H125 120.4 . .
C125 C126 C121 121.7(3) . .
C125 C126 H126 119.1 . .
C121 C126 H126 119.1 . .
C136 C131 C132 119.2(3) . .
C136 C131 P1 120.8(3) . .
C132 C131 P1 119.3(3) . .
C133 C132 C131 119.9(4) . .
C133 C132 H132 120.1 . .
C131 C132 H132 120.1 . .
C134 C133 C132 120.1(4) . .
C134 C133 H133 119.9 . .
C132 C133 H133 119.9 . .
C135 C134 C133 119.9(4) . .
C135 C134 H134 120 . .
C133 C134 H134 120 . .
C134 C135 C136 120.7(4) . .
C134 C135 H135 119.6 . .
C136 C135 H135 119.6 . .
C135 C136 C131 120.1(3) . .
C135 C136 H136 120 . .
C131 C136 H136 120 . .
C2 C1 C12 119.6(3) . .
C2 C1 C11 125.6(3) . .
C12 C1 C11 114.8(3) . .
N11 C11 C1 175.8(4) . .
N12 C12 C1 178.3(4) . .
C1 C2 C3 116.7(3) . .
C1 C2 C21 122.1(3) . .
C3 C2 C21 121.1(3) . .
C22 C21 C26 119.6(3) . .
C22 C21 C2 121.7(3) . .
C26 C21 C2 118.7(3) . .
C23 C22 C21 120.5(3) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C22 C23 C24 119.9(3) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C25 C24 C23 119.7(3) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C24 C25 C26 120.4(3) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C25 C26 C21 119.9(3) . .
C25 C26 H26 120.1 . .
C21 C26 H26 120.1 . .
C4 C3 C2 118.8(3) . .
C4 C3 Ru1 118.1(2) . .
C2 C3 Ru1 122.5(2) . .
C3 C4 C41 123.2(3) . .
C3 C4 C51 113.8(3) . .
C41 C4 C51 122.8(3) . .
N41 C41 C4 176.4(4) . .
C41 N41 Na1 164.3(3) . 2_545
N55 C51 N52 111.3(3) . .
N55 C51 C4 135.1(3) . .
N52 C51 C4 113.5(3) . .
N53 N52 C51 105.9(3) . .
N53 N52 Ru1 135.9(2) . .
C51 N52 Ru1 118.1(2) . .
N54 N53 N52 108.2(3) . .
N54 N53 Na1 81.68(19) . 2
N52 N53 Na1 157.4(2) . 2
N53 N54 N55 110.7(3) . .
N53 N54 Na1 68.25(18) . 2
N55 N54 Na1 160.5(3) . 2
C51 N55 N54 104.0(3) . .
C51 N55 Na1 142.7(2) . .
N54 N55 Na1 112.5(2) . .
C102 C101 C105 108.6(4) . .
C102 C101 Ru1 71.5(2) . .
C105 C101 Ru1 72.0(2) . .
C102 C101 H101 125.7 . .
C105 C101 H101 125.7 . .
Ru1 C101 H101 122.4 . .
C101 C102 C103 106.7(4) . .
C101 C102 Ru1 71.2(2) . .
C103 C102 Ru1 72.2(2) . .
C101 C102 H102 126.6 . .
C103 C102 H102 126.6 . .
Ru1 C102 H102 121.8 . .
C104 C103 C102 108.6(3) . .
C104 C103 Ru1 71.8(2) . .
C102 C103 Ru1 70.0(2) . .
C104 C103 H103 125.7 . .
C102 C103 H103 125.7 . .
Ru1 C103 H103 124.1 . .
C103 C104 C105 107.9(4) . .
C103 C104 Ru1 71.8(2) . .
C105 C104 Ru1 70.8(2) . .
C103 C104 H104 126 . .
C105 C104 H104 126 . .
Ru1 C104 H104 123 . .
C101 C105 C104 108.1(4) . .
C101 C105 Ru1 70.7(2) . .
C104 C105 Ru1 72.0(2) . .
C101 C105 H105 125.9 . .
C104 C105 H105 125.9 . .
Ru1 C105 H105 122.9 . .
N55 Na1 N41 94.22(11) . 2
N55 Na1 N53 137.70(12) . 2_545
N41 Na1 N53 108.60(11) 2 2_545
N55 Na1 O03 109.47(13) . .
N41 Na1 O03 98.13(13) 2 .
N53 Na1 O03 102.13(13) 2_545 .
N55 Na1 N54 111.39(11) . 2_545
N41 Na1 N54 134.73(12) 2 2_545
N53 Na1 N54 30.07(9) 2_545 2_545
O03 Na1 N54 106.85(13) . 2_545
C02 C01 H01A 109.5 . .
C02 C01 H01B 109.5 . .
H01A C01 H01B 109.5 . .
C02 C01 H01C 109.5 . .
H01A C01 H01C 109.5 . .
H01B C01 H01C 109.5 . .
O03 C02 C01 108.9(5) . .
O03 C02 H02A 109.9 . .
C01 C02 H02A 109.9 . .
O03 C02 H02B 109.9 . .
C01 C02 H02B 109.9 . .
H02A C02 H02B 108.3 . .
C04 O03 C02 113.1(6) . .
C04 O03 Na1 112.8(4) . .
C02 O03 Na1 112.0(3) . .
O03 C04 C05 110.9(6) . .
O03 C04 H04A 109.5 . .
C05 C04 H04A 109.5 . .
O03 C04 H04B 109.5 . .
C05 C04 H04B 109.4 . .
H04A C04 H04B 108 . .
C04 C05 H05A 109.5 . .
C04 C05 H05B 109.5 . .
H05A C05 H05B 109.5 . .
C04 C05 H05C 109.5 . .
H05A C05 H05C 109.5 . .
H05B C05 H05C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C3 2.047(3) .
Ru1 N52 2.076(3) .
Ru1 C101 2.191(4) .
Ru1 C102 2.195(4) .
Ru1 C105 2.207(4) .
Ru1 C104 2.223(4) .
Ru1 C103 2.224(4) .
Ru1 P1 2.2965(8) .
P1 C111 1.829(3) .
P1 C121 1.830(3) .
P1 C131 1.834(3) .
C111 C116 1.391(5) .
C111 C112 1.401(5) .
C112 C113 1.384(5) .
C112 H112 0.95 .
C113 C114 1.377(5) .
C113 H113 0.95 .
C114 C115 1.386(6) .
C114 H114 0.95 .
C115 C116 1.385(5) .
C115 H115 0.95 .
C116 H116 0.95 .
C121 C122 1.387(5) .
C121 C126 1.397(5) .
C122 C123 1.388(5) .
C122 H122 0.95 .
C123 C124 1.380(5) .
C123 H123 0.95 .
C124 C125 1.375(5) .
C124 H124 0.95 .
C125 C126 1.380(5) .
C125 H125 0.95 .
C126 H126 0.95 .
C131 C136 1.388(5) .
C131 C132 1.395(5) .
C132 C133 1.389(5) .
C132 H132 0.95 .
C133 C134 1.388(6) .
C133 H133 0.95 .
C134 C135 1.362(5) .
C134 H134 0.95 .
C135 C136 1.387(5) .
C135 H135 0.95 .
C136 H136 0.95 .
C1 C2 1.379(5) .
C1 C12 1.431(5) .
C1 C11 1.441(5) .
C11 N11 1.141(4) .
C12 N12 1.145(4) .
C2 C3 1.464(4) .
C2 C21 1.482(5) .
C21 C22 1.387(5) .
C21 C26 1.396(4) .
C22 C23 1.383(5) .
C22 H22 0.95 .
C23 C24 1.397(5) .
C23 H23 0.95 .
C24 C25 1.385(5) .
C24 H24 0.95 .
C25 C26 1.388(5) .
C25 H25 0.95 .
C26 H26 0.95 .
C3 C4 1.369(5) .
C4 C41 1.435(5) .
C4 C51 1.442(4) .
C41 N41 1.147(4) .
N41 Na1 2.403(3) 2_545
C51 N55 1.331(4) .
C51 N52 1.348(4) .
N52 N53 1.346(4) .
N53 N54 1.309(4) .
N53 Na1 2.427(3) 2
N54 N55 1.365(4) .
N54 Na1 2.585(3) 2
N55 Na1 2.367(3) .
C101 C102 1.404(6) .
C101 C105 1.404(6) .
C101 H101 0.95 .
C102 C103 1.431(6) .
C102 H102 0.95 .
C103 C104 1.389(6) .
C103 H103 0.95 .
C104 C105 1.411(6) .
C104 H104 0.95 .
C105 H105 0.95 .
Na1 N41 2.403(3) 2
Na1 N53 2.427(3) 2_545
Na1 O03 2.438(4) .
Na1 N54 2.585(3) 2_545
C01 C02 1.519(10) .
C01 H01A 0.98 .
C01 H01B 0.98 .
C01 H01C 0.98 .
C02 O03 1.440(7) .
C02 H02A 0.99 .
C02 H02B 0.99 .
O03 C04 1.418(7) .
C04 C05 1.493(11) .
C04 H04A 0.99 .
C04 H04B 0.99 .
C05 H05A 0.98 .
C05 H05B 0.98 .
C05 H05C 0.98 .
