#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/17/4311782.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_4311782
loop_
_publ_author_name
'Takahiko Kojima'
'Ken-ichi Hayashi'
'Yoshihisa Matsuda'
_publ_section_title
;
 Structures and Properties of Ruthenium(II) Complexes of Pyridylamine
 Ligands with Oxygen-Bound Amide Moieties: Regulation of Structures and
 Proton-Coupled Electron Transfer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6793
_journal_page_last               6804
_journal_paper_doi               10.1021/ic0495665
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C40 H33 Cl F6 N6 O4 P Ru '
_chemical_formula_sum            'C40 H33 Cl F6 N6 O4 P Ru'
_chemical_formula_weight         943.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Sat Jun 12 16:09:03 2004'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                98.118(2)
_cell_angle_beta                 93.159(3)
_cell_angle_gamma                92.832(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3675(5)
_cell_length_b                   14.3432(7)
_cell_length_c                   10.0746(6)
_cell_measurement_reflns_used    13128
_cell_measurement_temperature    103.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     1906.17(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9802
_diffrn_measured_fraction_theta_max 0.9802
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17129
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.99
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6575
_refine_ls_R_factor_gt           0.0414
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1282
_reflns_number_gt                6575
_reflns_number_total             8554
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ic0495665si20040702_022801.cif
_cod_data_source_block           kojima1
_cod_original_cell_volume        1906.2(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C40 H33 Cl F6 N6 O4 P Ru '
_cod_database_code               4311782
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru(01) Ru 0.84981(2) 0.18652(2) 0.40975(3) 0.01854(9) Uani 1.00 d . . .
Cl(1) Cl 0.78983(6) 0.09627(5) 0.57983(8) 0.0249(2) Uani 1.00 d . . .
P(1) P 1.33237(7) 0.27516(8) 0.2399(1) 0.0367(2) Uani 1.00 d . . .
F(1) F 1.4389(2) 0.2689(2) 0.1738(2) 0.0388(5) Uani 1.00 d . . .
F(2) F 1.3817(2) 0.3587(2) 0.3530(3) 0.0624(8) Uani 1.00 d . . .
F(3) F 1.2275(2) 0.2826(3) 0.3087(3) 0.077(1) Uani 1.00 d . . .
F(4) F 1.2847(2) 0.1971(2) 0.1231(3) 0.0626(8) Uani 1.00 d . . .
F(5) F 1.3013(2) 0.3545(2) 0.1519(3) 0.0525(7) Uani 1.00 d . . .
F(6) F 1.3662(2) 0.1984(2) 0.3288(3) 0.0703(9) Uani 1.00 d . . .
O(1) O 0.9900(2) 0.2056(2) 0.5189(2) 0.0212(5) Uani 1.00 d . . .
O(2) O 0.9028(2) 0.4801(2) 0.8222(2) 0.0288(5) Uani 1.00 d . . .
O(3) O 1.3119(6) -0.0473(6) 0.1365(5) 0.191(4) Uani 1.00 d . . .
O(4) O 1.4890(4) 0.0413(4) 1.0188(6) 0.040(1) Uani 0.50 d P . .
O(5) O 1.4396(7) 0.0361(7) 1.114(1) 0.110(4) Uani 0.50 d P . .
N(1) N 0.7211(2) 0.1640(2) 0.2856(3) 0.0245(6) Uani 1.00 d . . .
N(2) N 0.8999(2) 0.2531(2) 0.2556(3) 0.0216(5) Uani 1.00 d . . .
N(3) N 0.8959(2) 0.0705(2) 0.3005(3) 0.0208(5) Uani 1.00 d . . .
N(4) N 0.7632(2) 0.2934(2) 0.5033(3) 0.0212(5) Uani 1.00 d . . .
N(5) N 1.0595(2) 0.0742(2) 0.4056(3) 0.0204(5) Uani 1.00 d . . .
N(6) N 0.8954(2) 0.3831(2) 0.6211(3) 0.0212(5) Uani 1.00 d . . .
C(1) C 0.7253(3) 0.2277(3) 0.1816(4) 0.0281(7) Uani 1.00 d . . .
C(2) C 0.8312(3) 0.2501(2) 0.1495(4) 0.0267(7) Uani 1.00 d . . .
C(3) C 0.8592(3) 0.2719(3) 0.0265(4) 0.0322(8) Uani 1.00 d . . .
C(4) C 0.9580(3) 0.3001(3) 0.0107(4) 0.0335(8) Uani 1.00 d . . .
C(5) C 1.0273(3) 0.3039(2) 0.1192(4) 0.0296(8) Uani 1.00 d . . .
C(6) C 0.9959(3) 0.2788(2) 0.2385(3) 0.0245(7) Uani 1.00 d . . .
C(7) C 0.7194(3) 0.0612(2) 0.2249(4) 0.0270(7) Uani 1.00 d . . .
C(8) C 0.8243(3) 0.0301(2) 0.2037(3) 0.0231(7) Uani 1.00 d . . .
C(9) C 0.8469(3) -0.0397(2) 0.1028(3) 0.0267(7) Uani 1.00 d . . .
C(10) C 0.9435(3) -0.0709(2) 0.1007(3) 0.0274(7) Uani 1.00 d . . .
C(11) C 1.0155(3) -0.0337(2) 0.2018(3) 0.0246(7) Uani 1.00 d . . .
C(12) C 0.9882(2) 0.0375(2) 0.3016(3) 0.0197(6) Uani 1.00 d . . .
C(13) C 0.6344(2) 0.1868(3) 0.3706(4) 0.0269(7) Uani 1.00 d . . .
C(14) C 0.6630(3) 0.2749(2) 0.4699(3) 0.0246(7) Uani 1.00 d . . .
C(15) C 0.5904(3) 0.3301(3) 0.5271(4) 0.0283(7) Uani 1.00 d . . .
C(16) C 0.6217(3) 0.4069(3) 0.6240(4) 0.0298(8) Uani 1.00 d . . .
C(17) C 0.7215(3) 0.4266(2) 0.6608(3) 0.0248(7) Uani 1.00 d . . .
C(18) C 0.7915(2) 0.3680(2) 0.5979(3) 0.0213(6) Uani 1.00 d . . .
C(19) C 1.0612(2) 0.1515(2) 0.5022(3) 0.0190(6) Uani 1.00 d . . .
C(20) C 1.1537(2) 0.1725(2) 0.5910(3) 0.0193(6) Uani 1.00 d . . .
C(21) C 1.2450(2) 0.1399(2) 0.5533(3) 0.0210(6) Uani 1.00 d . . .
C(22) C 1.4273(3) 0.1266(3) 0.6026(4) 0.0308(8) Uani 1.00 d . . .
C(23) C 1.5108(3) 0.1509(3) 0.6874(4) 0.0395(9) Uani 1.00 d . . .
C(24) C 1.5059(3) 0.2128(3) 0.8093(4) 0.0407(9) Uani 1.00 d . . .
C(25) C 1.4167(3) 0.2481(3) 0.8465(4) 0.0327(8) Uani 1.00 d . . .
C(26) C 1.2323(3) 0.2558(2) 0.7993(3) 0.0236(7) Uani 1.00 d . . .
C(27) C 1.1487(2) 0.2314(2) 0.7169(3) 0.0224(6) Uani 1.00 d . . .
C(28) C 1.3331(2) 0.1632(2) 0.6384(3) 0.0241(7) Uani 1.00 d . . .
C(29) C 1.3272(3) 0.2230(2) 0.7632(3) 0.0255(7) Uani 1.00 d . . .
C(30) C 0.9454(2) 0.4410(2) 0.7271(3) 0.0201(6) Uani 1.00 d . . .
C(31) C 1.0566(2) 0.4531(2) 0.7173(3) 0.0204(6) Uani 1.00 d . . .
C(32) C 1.1132(2) 0.4846(2) 0.8347(3) 0.0218(6) Uani 1.00 d . . .
C(33) C 1.2789(3) 0.5350(2) 0.9547(3) 0.0247(7) Uani 1.00 d . . .
C(34) C 1.3797(3) 0.5533(2) 0.9503(4) 0.0267(7) Uani 1.00 d . . .
C(35) C 1.4267(3) 0.5385(3) 0.8274(4) 0.0295(8) Uani 1.00 d . . .
C(36) C 1.3716(3) 0.5031(3) 0.7097(4) 0.0286(7) Uani 1.00 d . . .
C(37) C 1.2060(3) 0.4491(2) 0.5911(3) 0.0258(7) Uani 1.00 d . . .
C(38) C 1.1041(3) 0.4353(2) 0.5942(3) 0.0228(6) Uani 1.00 d . . .
C(39) C 1.2663(2) 0.4840(2) 0.7104(3) 0.0223(6) Uani 1.00 d . . .
C(40) C 1.2193(2) 0.5008(2) 0.8347(3) 0.0212(6) Uani 1.00 d . . .
H(1) H 0.6952 0.2908 0.2164 0.0358 Uiso 1.00 calc . . .
H(2) H 0.6842 0.2076 0.1140 0.0358 Uiso 1.00 calc . . .
H(3) H 0.8072 0.2686 -0.0450 0.0358 Uiso 1.00 calc . . .
H(4) H 0.9720 0.3248 -0.0795 0.0358 Uiso 1.00 calc . . .
H(5) H 1.1015 0.3233 0.1108 0.0358 Uiso 1.00 calc . . .
H(6) H 1.0484 0.2831 0.3172 0.0358 Uiso 1.00 calc . . .
H(7) H 0.6889 0.0339 0.2927 0.0358 Uiso 1.00 calc . . .
H(8) H 0.6821 0.0474 0.1423 0.0358 Uiso 1.00 calc . . .
H(9) H 0.7847 -0.0647 0.0324 0.0358 Uiso 1.00 calc . . .
H(10) H 0.9631 -0.1164 0.0340 0.0358 Uiso 1.00 calc . . .
H(11) H 1.0857 -0.0528 0.2127 0.0358 Uiso 1.00 calc . . .
H(12) H 0.5730 0.2002 0.3136 0.0358 Uiso 1.00 calc . . .
H(13) H 0.6261 0.1331 0.4141 0.0358 Uiso 1.00 calc . . .
H(14) H 0.5201 0.3152 0.5017 0.0358 Uiso 1.00 calc . . .
H(15) H 0.5702 0.4499 0.6668 0.0358 Uiso 1.00 calc . . .
H(16) H 0.7473 0.4820 0.7221 0.0358 Uiso 1.00 calc . . .
H(17) H 1.1111 0.0378 0.4171 0.0358 Uiso 1.00 calc . . .
H(18) H 0.9287 0.3412 0.5634 0.0358 Uiso 1.00 calc . . .
H(19) H 1.2533 0.1027 0.4620 0.0358 Uiso 1.00 calc . . .
H(20) H 1.4277 0.0958 0.5068 0.0358 Uiso 1.00 calc . . .
H(21) H 1.5777 0.1219 0.6687 0.0358 Uiso 1.00 calc . . .
H(22) H 1.5695 0.2255 0.8821 0.0358 Uiso 1.00 calc . . .
H(23) H 1.4142 0.2867 0.9371 0.0358 Uiso 1.00 calc . . .
H(24) H 1.2377 0.2987 0.8888 0.0358 Uiso 1.00 calc . . .
H(25) H 1.0820 0.2459 0.7471 0.0358 Uiso 1.00 calc . . .
H(26) H 1.0855 0.4913 0.9209 0.0358 Uiso 1.00 calc . . .
H(27) H 1.2439 0.5468 1.0370 0.0358 Uiso 1.00 calc . . .
H(28) H 1.4249 0.5736 1.0251 0.0358 Uiso 1.00 calc . . .
H(29) H 1.4985 0.5516 0.8287 0.0358 Uiso 1.00 calc . . .
H(30) H 1.4058 0.4896 0.6209 0.0358 Uiso 1.00 calc . . .
H(31) H 1.2366 0.4361 0.5136 0.0358 Uiso 1.00 calc . . .
H(32) H 1.0650 0.4079 0.5072 0.0358 Uiso 1.00 calc . . .
H(33) H 1.2789 -0.1006 0.1189 0.0358 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.259 0.836
;International Tables for Crystallography
(1992, 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl(1) Ru(01) O(1) 88.14(7) . . . yes
Cl(1) Ru(01) N(1) 95.88(8) . . . yes
Cl(1) Ru(01) N(2) 175.51(7) . . . yes
Cl(1) Ru(01) N(3) 91.85(8) . . . yes
Cl(1) Ru(01) N(4) 84.45(8) . . . yes
O(1) Ru(01) N(1) 174.0(1) . . . yes
O(1) Ru(01) N(2) 93.43(10) . . . yes
O(1) Ru(01) N(3) 89.84(9) . . . yes
O(1) Ru(01) N(4) 104.89(9) . . . yes
N(1) Ru(01) N(2) 82.2(1) . . . yes
N(1) Ru(01) N(3) 85.6(1) . . . yes
N(1) Ru(01) N(4) 80.0(1) . . . yes
N(2) Ru(01) N(3) 84.0(1) . . . yes
N(2) Ru(01) N(4) 99.2(1) . . . yes
N(3) Ru(01) N(4) 164.6(1) . . . yes
F(1) P(1) F(2) 88.8(1) . . . yes
F(1) P(1) F(3) 178.8(1) . . . yes
F(1) P(1) F(4) 89.9(1) . . . yes
F(1) P(1) F(5) 90.7(1) . . . yes
F(1) P(1) F(6) 88.2(1) . . . yes
F(2) P(1) F(3) 90.0(2) . . . yes
F(2) P(1) F(4) 176.9(2) . . . yes
F(2) P(1) F(5) 88.0(2) . . . yes
F(2) P(1) F(6) 90.6(2) . . . yes
F(3) P(1) F(4) 91.3(2) . . . yes
F(3) P(1) F(5) 89.6(2) . . . yes
F(3) P(1) F(6) 91.4(2) . . . yes
F(4) P(1) F(5) 89.2(1) . . . yes
F(4) P(1) F(6) 92.2(2) . . . yes
F(5) P(1) F(6) 178.3(2) . . . yes
Ru(01) O(1) C(19) 125.2(2) . . . yes
O(4) O(4) O(5) 104.6(8) 2_857 . . yes
Ru(01) N(1) C(1) 109.4(2) . . . yes
Ru(01) N(1) C(7) 105.1(2) . . . yes
Ru(01) N(1) C(13) 107.4(2) . . . yes
C(1) N(1) C(7) 112.0(3) . . . yes
C(1) N(1) C(13) 109.5(3) . . . yes
C(7) N(1) C(13) 113.2(3) . . . yes
Ru(01) N(2) C(2) 114.1(2) . . . yes
Ru(01) N(2) C(6) 126.0(2) . . . yes
C(2) N(2) C(6) 118.2(3) . . . yes
Ru(01) N(3) C(8) 112.3(2) . . . yes
Ru(01) N(3) C(12) 127.9(2) . . . yes
C(8) N(3) C(12) 119.3(3) . . . yes
Ru(01) N(4) C(14) 111.7(2) . . . yes
Ru(01) N(4) C(18) 129.7(2) . . . yes
C(14) N(4) C(18) 118.2(3) . . . yes
C(12) N(5) C(19) 132.1(3) . . . yes
C(18) N(6) C(30) 126.5(3) . . . yes
N(1) C(1) C(2) 111.6(3) . . . yes
N(2) C(2) C(1) 114.1(3) . . . yes
N(2) C(2) C(3) 121.2(3) . . . yes
C(1) C(2) C(3) 124.5(3) . . . yes
C(2) C(3) C(4) 120.0(3) . . . yes
C(3) C(4) C(5) 118.5(4) . . . yes
C(4) C(5) C(6) 119.2(3) . . . yes
N(2) C(6) C(5) 122.8(3) . . . yes
N(1) C(7) C(8) 111.1(3) . . . yes
N(3) C(8) C(7) 114.8(3) . . . yes
N(3) C(8) C(9) 121.4(3) . . . yes
C(7) C(8) C(9) 123.6(3) . . . yes
C(8) C(9) C(10) 119.2(3) . . . yes
C(9) C(10) C(11) 120.0(3) . . . yes
C(10) C(11) C(12) 118.2(3) . . . yes
N(3) C(12) N(5) 119.4(3) . . . yes
N(3) C(12) C(11) 121.8(3) . . . yes
N(5) C(12) C(11) 118.8(3) . . . yes
N(1) C(13) C(14) 108.9(3) . . . yes
N(4) C(14) C(13) 116.3(3) . . . yes
N(4) C(14) C(15) 122.6(3) . . . yes
C(13) C(14) C(15) 120.9(3) . . . yes
C(14) C(15) C(16) 118.0(3) . . . yes
C(15) C(16) C(17) 120.7(3) . . . yes
C(16) C(17) C(18) 118.4(3) . . . yes
N(4) C(18) N(6) 113.8(3) . . . yes
N(4) C(18) C(17) 122.1(3) . . . yes
N(6) C(18) C(17) 124.1(3) . . . yes
O(1) C(19) N(5) 124.3(3) . . . yes
O(1) C(19) C(20) 118.7(3) . . . yes
N(5) C(19) C(20) 117.0(3) . . . yes
C(19) C(20) C(21) 121.9(3) . . . yes
C(19) C(20) C(27) 118.7(3) . . . yes
C(21) C(20) C(27) 119.3(3) . . . yes
C(20) C(21) C(28) 120.9(3) . . . yes
C(23) C(22) C(28) 119.6(3) . . . yes
C(22) C(23) C(24) 121.0(4) . . . yes
C(23) C(24) C(25) 120.7(3) . . . yes
C(24) C(25) C(29) 120.5(3) . . . yes
C(27) C(26) C(29) 120.9(3) . . . yes
C(20) C(27) C(26) 120.9(3) . . . yes
C(21) C(28) C(22) 121.3(3) . . . yes
C(21) C(28) C(29) 119.1(3) . . . yes
C(22) C(28) C(29) 119.6(3) . . . yes
C(25) C(29) C(26) 122.5(3) . . . yes
C(25) C(29) C(28) 118.7(3) . . . yes
C(26) C(29) C(28) 118.8(3) . . . yes
O(2) C(30) N(6) 122.9(3) . . . yes
O(2) C(30) C(31) 122.2(3) . . . yes
N(6) C(30) C(31) 114.8(3) . . . yes
C(30) C(31) C(32) 116.9(3) . . . yes
C(30) C(31) C(38) 123.3(3) . . . yes
C(32) C(31) C(38) 119.8(3) . . . yes
C(31) C(32) C(40) 120.9(3) . . . yes
C(34) C(33) C(40) 120.2(3) . . . yes
C(33) C(34) C(35) 120.9(3) . . . yes
C(34) C(35) C(36) 120.4(3) . . . yes
C(35) C(36) C(39) 120.2(3) . . . yes
C(38) C(37) C(39) 120.7(3) . . . yes
C(31) C(38) C(37) 120.7(3) . . . yes
C(36) C(39) C(37) 122.2(3) . . . yes
C(36) C(39) C(40) 118.9(3) . . . yes
C(37) C(39) C(40) 118.9(3) . . . yes
C(32) C(40) C(33) 121.7(3) . . . yes
C(32) C(40) C(39) 118.9(3) . . . yes
C(33) C(40) C(39) 119.4(3) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru(01) Cl(1) 2.4351(9) . . yes
Ru(01) O(1) 2.105(2) . . yes
Ru(01) N(1) 2.055(3) . . yes
Ru(01) N(2) 2.059(3) . . yes
Ru(01) N(3) 2.005(3) . . yes
Ru(01) N(4) 2.113(3) . . yes
P(1) F(1) 1.606(2) . . yes
P(1) F(2) 1.619(3) . . yes
P(1) F(3) 1.599(3) . . yes
P(1) F(4) 1.588(3) . . yes
P(1) F(5) 1.595(3) . . yes
P(1) F(6) 1.582(4) . . yes
O(1) C(19) 1.261(4) . . yes
O(2) C(30) 1.223(4) . . yes
O(4) O(4) 1.25(1) . 2_857 yes
O(4) O(5) 1.20(1) . . yes
N(1) C(1) 1.486(5) . . yes
N(1) C(7) 1.512(4) . . yes
N(1) C(13) 1.501(4) . . yes
N(2) C(2) 1.365(4) . . yes
N(2) C(6) 1.345(4) . . yes
N(3) C(8) 1.373(4) . . yes
N(3) C(12) 1.344(4) . . yes
N(4) C(14) 1.366(4) . . yes
N(4) C(18) 1.352(4) . . yes
N(5) C(12) 1.403(4) . . yes
N(5) C(19) 1.366(4) . . yes
N(6) C(18) 1.397(4) . . yes
N(6) C(30) 1.377(4) . . yes
C(1) C(2) 1.498(5) . . yes
C(2) C(3) 1.386(5) . . yes
C(3) C(4) 1.387(6) . . yes
C(4) C(5) 1.386(5) . . yes
C(5) C(6) 1.382(5) . . yes
C(7) C(8) 1.510(5) . . yes
C(8) C(9) 1.379(4) . . yes
C(9) C(10) 1.388(5) . . yes
C(10) C(11) 1.391(5) . . yes
C(11) C(12) 1.405(4) . . yes
C(13) C(14) 1.515(4) . . yes
C(14) C(15) 1.383(5) . . yes
C(15) C(16) 1.396(5) . . yes
C(16) C(17) 1.369(5) . . yes
C(17) C(18) 1.406(5) . . yes
C(19) C(20) 1.478(4) . . yes
C(20) C(21) 1.383(4) . . yes
C(20) C(27) 1.428(4) . . yes
C(21) C(28) 1.415(4) . . yes
C(22) C(23) 1.367(5) . . yes
C(22) C(28) 1.433(5) . . yes
C(23) C(24) 1.417(6) . . yes
C(24) C(25) 1.369(6) . . yes
C(25) C(29) 1.423(5) . . yes
C(26) C(27) 1.356(4) . . yes
C(26) C(29) 1.422(5) . . yes
C(28) C(29) 1.427(5) . . yes
C(30) C(31) 1.498(4) . . yes
C(31) C(32) 1.376(4) . . yes
C(31) C(38) 1.421(5) . . yes
C(32) C(40) 1.425(4) . . yes
C(33) C(34) 1.365(5) . . yes
C(33) C(40) 1.423(4) . . yes
C(34) C(35) 1.413(5) . . yes
C(35) C(36) 1.380(5) . . yes
C(36) C(39) 1.422(5) . . yes
C(37) C(38) 1.369(5) . . yes
C(37) C(39) 1.424(4) . . yes
C(39) C(40) 1.427(5) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl(1) N(5) 3.258(3) . 2_756 ?
Cl(1) O(3) 3.378(7) . 2_756 ?
Cl(1) C(21) 3.462(3) . 2_756 ?
Cl(1) C(11) 3.546(4) . 2_756 ?
F(1) C(35) 3.221(4) . 2_866 ?
F(1) C(25) 3.264(4) . 1_554 ?
F(1) O(5) 3.310(10) . 1_554 ?
F(1) O(4) 3.527(6) . 1_554 ?
F(1) C(13) 3.542(4) . 1_655 ?
F(2) C(15) 3.287(4) . 1_655 ?
F(2) C(16) 3.340(5) . 2_766 ?
F(2) C(17) 3.454(5) . 2_766 ?
F(2) C(35) 3.597(5) . 2_866 ?
F(4) O(5) 3.17(1) . 1_554 ?
F(4) C(9) 3.329(4) . 2_755 ?
F(4) C(25) 3.521(5) . 1_554 ?
F(4) C(26) 3.524(4) . 1_554 ?
F(5) C(17) 3.464(4) . 2_766 ?
F(5) C(33) 3.493(5) . 1_554 ?
F(6) O(5) 3.18(1) . 1_554 ?
O(2) C(5) 3.155(4) . 2_766 ?
O(2) C(33) 3.419(4) . 2_767 ?
O(2) C(32) 3.442(4) . 2_767 ?
O(2) C(4) 3.498(5) . 1_556 ?
O(3) O(4) 3.011(10) . 1_554 ?
O(3) O(4) 3.164(9) . 2_856 ?
O(3) C(23) 3.407(9) . 2_856 ?
O(3) C(9) 3.524(8) . 2_755 ?
O(3) C(24) 3.558(10) . 2_856 ?
O(4) C(7) 3.594(7) . 1_656 ?
N(5) N(5) 3.437(6) . 2_756 ?
C(3) C(33) 3.393(5) . 2_766 ?
C(3) C(32) 3.567(4) . 2_766 ?
C(3) C(40) 3.591(5) . 2_766 ?
C(4) C(32) 3.459(5) . 2_766 ?
C(9) C(27) 3.503(5) . 2_756 ?
C(9) C(26) 3.515(5) . 2_756 ?
C(10) C(27) 3.371(5) . 2_756 ?
C(10) C(10) 3.425(7) . 2_755 ?
C(15) C(23) 3.382(6) . 1_455 ?
C(17) C(37) 3.456(5) . 2_766 ?
C(18) C(37) 3.453(5) . 2_766 ?
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
Ru(01) O(1) C(19) N(5) 3.2(5) . . . . yes
Ru(01) O(1) C(19) C(20) -177.5(2) . . . . yes
Ru(01) N(1) C(1) C(2) 29.4(3) . . . . yes
Ru(01) N(1) C(7) C(8) -33.9(3) . . . . yes
Ru(01) N(1) C(13) C(14) 41.1(3) . . . . yes
Ru(01) N(2) C(2) C(1) 18.5(3) . . . . yes
Ru(01) N(2) C(2) C(3) -165.2(3) . . . . yes
Ru(01) N(2) C(6) C(5) 165.3(2) . . . . yes
Ru(01) N(3) C(8) C(7) -17.4(4) . . . . yes
Ru(01) N(3) C(8) C(9) 168.2(3) . . . . yes
Ru(01) N(3) C(12) N(5) 13.5(4) . . . . yes
Ru(01) N(3) C(12) C(11) -167.1(3) . . . . yes
Ru(01) N(4) C(14) C(13) -2.7(4) . . . . yes
Ru(01) N(4) C(14) C(15) 174.4(3) . . . . yes
Ru(01) N(4) C(18) N(6) 10.5(4) . . . . yes
Ru(01) N(4) C(18) C(17) -172.4(3) . . . . yes
Cl(1) Ru(01) O(1) C(19) 90.3(3) . . . . yes
Cl(1) Ru(01) N(1) C(1) 168.4(2) . . . . yes
Cl(1) Ru(01) N(1) C(7) -71.3(2) . . . . yes
Cl(1) Ru(01) N(1) C(13) 49.5(2) . . . . yes
Cl(1) Ru(01) N(2) C(2) 64(1) . . . . yes
Cl(1) Ru(01) N(2) C(6) -100.5(10) . . . . yes
Cl(1) Ru(01) N(3) C(8) 93.5(2) . . . . yes
Cl(1) Ru(01) N(3) C(12) -95.2(3) . . . . yes
Cl(1) Ru(01) N(4) C(14) -76.1(2) . . . . yes
Cl(1) Ru(01) N(4) C(18) 96.1(3) . . . . yes
O(1) Ru(01) N(1) C(1) -59(1) . . . . yes
O(1) Ru(01) N(1) C(7) 60(1) . . . . yes
O(1) Ru(01) N(1) C(13) -178.6(9) . . . . yes
O(1) Ru(01) N(2) C(2) 174.5(2) . . . . yes
O(1) Ru(01) N(2) C(6) 10.0(3) . . . . yes
O(1) Ru(01) N(3) C(8) -178.4(2) . . . . yes
O(1) Ru(01) N(3) C(12) -7.0(3) . . . . yes
O(1) Ru(01) N(4) C(14) -162.7(2) . . . . yes
O(1) Ru(01) N(4) C(18) 9.6(3) . . . . yes
O(1) C(19) N(5) C(12) 3.6(6) . . . . yes
O(1) C(19) C(20) C(21) -156.9(3) . . . . yes
O(1) C(19) C(20) C(27) 20.6(5) . . . . yes
O(2) C(30) N(6) C(18) 7.2(5) . . . . yes
O(2) C(30) C(31) C(32) 19.8(5) . . . . yes
O(2) C(30) C(31) C(38) -159.1(3) . . . . yes
O(5) O(4) O(4) O(5) 180.0 . . 2_857 2_857 yes
N(1) Ru(01) O(1) C(19) -41(1) . . . . yes
N(1) Ru(01) N(2) C(2) -1.3(2) . . . . yes
N(1) Ru(01) N(2) C(6) -165.8(3) . . . . yes
N(1) Ru(01) N(3) C(8) -2.3(2) . . . . yes
N(1) Ru(01) N(3) C(12) 169.1(3) . . . . yes
N(1) Ru(01) N(4) C(14) 20.9(2) . . . . yes
N(1) Ru(01) N(4) C(18) -166.9(3) . . . . yes
N(1) C(1) C(2) N(2) -32.1(4) . . . . yes
N(1) C(1) C(2) C(3) 151.7(3) . . . . yes
N(1) C(7) C(8) N(3) 35.6(4) . . . . yes
N(1) C(7) C(8) C(9) -150.1(3) . . . . yes
N(1) C(13) C(14) N(4) -25.6(4) . . . . yes
N(1) C(13) C(14) C(15) 157.4(3) . . . . yes
N(2) Ru(01) O(1) C(19) -85.4(3) . . . . yes
N(2) Ru(01) N(1) C(1) -15.7(2) . . . . yes
N(2) Ru(01) N(1) C(7) 104.6(2) . . . . yes
N(2) Ru(01) N(1) C(13) -134.6(2) . . . . yes
N(2) Ru(01) N(3) C(8) -84.9(2) . . . . yes
N(2) Ru(01) N(3) C(12) 86.4(3) . . . . yes
N(2) Ru(01) N(4) C(14) 101.3(2) . . . . yes
N(2) Ru(01) N(4) C(18) -86.5(3) . . . . yes
N(2) C(2) C(3) C(4) -1.9(5) . . . . yes
N(2) C(6) C(5) C(4) -2.0(5) . . . . yes
N(3) Ru(01) O(1) C(19) -1.5(3) . . . . yes
N(3) Ru(01) N(1) C(1) -100.2(2) . . . . yes
N(3) Ru(01) N(1) C(7) 20.1(2) . . . . yes
N(3) Ru(01) N(1) C(13) 140.9(2) . . . . yes
N(3) Ru(01) N(2) C(2) 85.0(2) . . . . yes
N(3) Ru(01) N(2) C(6) -79.5(3) . . . . yes
N(3) Ru(01) N(4) C(14) 0.5(6) . . . . yes
N(3) Ru(01) N(4) C(18) 172.8(4) . . . . yes
N(3) C(8) C(9) C(10) 1.2(5) . . . . yes
N(3) C(12) N(5) C(19) -12.4(5) . . . . yes
N(3) C(12) C(11) C(10) -0.7(5) . . . . yes
N(4) Ru(01) O(1) C(19) 174.1(3) . . . . yes
N(4) Ru(01) N(1) C(1) 85.1(2) . . . . yes
N(4) Ru(01) N(1) C(7) -154.5(2) . . . . yes
N(4) Ru(01) N(1) C(13) -33.7(2) . . . . yes
N(4) Ru(01) N(2) C(2) -79.8(2) . . . . yes
N(4) Ru(01) N(2) C(6) 115.7(2) . . . . yes
N(4) Ru(01) N(3) C(8) 17.8(6) . . . . yes
N(4) Ru(01) N(3) C(12) -170.8(4) . . . . yes
N(4) C(14) C(15) C(16) -0.8(6) . . . . yes
N(4) C(18) N(6) C(30) -166.7(3) . . . . yes
N(4) C(18) C(17) C(16) -0.2(5) . . . . yes
N(5) C(12) N(3) C(8) -175.7(3) . . . . yes
N(5) C(12) C(11) C(10) 178.7(3) . . . . yes
N(5) C(19) C(20) C(21) 22.5(5) . . . . yes
N(5) C(19) C(20) C(27) -160.1(3) . . . . yes
N(6) C(18) N(4) C(14) -177.7(3) . . . . yes
N(6) C(18) C(17) C(16) 176.5(3) . . . . yes
N(6) C(30) C(31) C(32) -160.4(3) . . . . yes
N(6) C(30) C(31) C(38) 20.7(4) . . . . yes
C(1) N(1) C(7) C(8) 84.8(3) . . . . yes
C(1) N(1) C(13) C(14) -77.7(3) . . . . yes
C(1) C(2) N(2) C(6) -175.7(3) . . . . yes
C(1) C(2) C(3) C(4) 174.0(3) . . . . yes
C(2) N(2) C(6) C(5) 1.3(5) . . . . yes
C(2) C(1) N(1) C(7) -86.6(3) . . . . yes
C(2) C(1) N(1) C(13) 147.0(3) . . . . yes
C(2) C(3) C(4) C(5) 1.2(5) . . . . yes
C(3) C(2) N(2) C(6) 0.6(5) . . . . yes
C(3) C(4) C(5) C(6) 0.6(5) . . . . yes
C(7) N(1) C(13) C(14) 156.6(3) . . . . yes
C(7) C(8) N(3) C(12) 170.4(3) . . . . yes
C(7) C(8) C(9) C(10) -172.7(3) . . . . yes
C(8) N(3) C(12) C(11) 3.8(5) . . . . yes
C(8) C(7) N(1) C(13) -150.9(3) . . . . yes
C(8) C(9) C(10) C(11) 1.9(5) . . . . yes
C(9) C(8) N(3) C(12) -4.0(5) . . . . yes
C(9) C(10) C(11) C(12) -2.1(5) . . . . yes
C(11) C(12) N(5) C(19) 168.1(3) . . . . yes
C(12) N(5) C(19) C(20) -175.7(3) . . . . yes
C(13) C(14) N(4) C(18) -175.9(3) . . . . yes
C(13) C(14) C(15) C(16) 176.0(3) . . . . yes
C(14) N(4) C(18) C(17) -0.6(5) . . . . yes
C(14) C(15) C(16) C(17) -0.0(6) . . . . yes
C(15) C(14) N(4) C(18) 1.1(5) . . . . yes
C(15) C(16) C(17) C(18) 0.5(6) . . . . yes
C(17) C(18) N(6) C(30) 16.3(5) . . . . yes
C(18) N(6) C(30) C(31) -172.6(3) . . . . yes
C(19) C(20) C(21) C(28) 178.2(3) . . . . yes
C(19) C(20) C(27) C(26) -177.3(3) . . . . yes
C(20) C(21) C(28) C(22) 177.4(3) . . . . yes
C(20) C(21) C(28) C(29) -1.5(5) . . . . yes
C(20) C(27) C(26) C(29) -0.5(5) . . . . yes
C(21) C(20) C(27) C(26) 0.2(5) . . . . yes
C(21) C(28) C(22) C(23) 179.8(4) . . . . yes
C(21) C(28) C(29) C(25) -178.3(3) . . . . yes
C(21) C(28) C(29) C(26) 1.3(5) . . . . yes
C(22) C(23) C(24) C(25) 1.5(7) . . . . yes
C(22) C(28) C(29) C(25) 2.7(5) . . . . yes
C(22) C(28) C(29) C(26) -177.7(3) . . . . yes
C(23) C(22) C(28) C(29) -1.2(6) . . . . yes
C(23) C(24) C(25) C(29) 0.1(7) . . . . yes
C(24) C(23) C(22) C(28) -0.9(7) . . . . yes
C(24) C(25) C(29) C(26) 178.3(4) . . . . yes
C(24) C(25) C(29) C(28) -2.2(6) . . . . yes
C(25) C(29) C(26) C(27) 179.3(4) . . . . yes
C(27) C(20) C(21) C(28) 0.8(5) . . . . yes
C(27) C(26) C(29) C(28) -0.3(5) . . . . yes
C(30) C(31) C(32) C(40) -178.2(3) . . . . yes
C(30) C(31) C(38) C(37) 178.9(3) . . . . yes
C(31) C(32) C(40) C(33) 178.8(3) . . . . yes
C(31) C(32) C(40) C(39) 0.1(5) . . . . yes
C(31) C(38) C(37) C(39) -1.8(5) . . . . yes
C(32) C(31) C(38) C(37) 0.1(5) . . . . yes
C(32) C(40) C(33) C(34) -177.3(3) . . . . yes
C(32) C(40) C(39) C(36) 177.9(3) . . . . yes
C(32) C(40) C(39) C(37) -1.7(5) . . . . yes
C(33) C(34) C(35) C(36) -1.4(6) . . . . yes
C(33) C(40) C(39) C(36) -0.8(5) . . . . yes
C(33) C(40) C(39) C(37) 179.5(3) . . . . yes
C(34) C(33) C(40) C(39) 1.4(5) . . . . yes
C(34) C(35) C(36) C(39) 2.0(6) . . . . yes
C(35) C(34) C(33) C(40) -0.3(5) . . . . yes
C(35) C(36) C(39) C(37) 178.8(3) . . . . yes
C(35) C(36) C(39) C(40) -0.8(5) . . . . yes
C(36) C(39) C(37) C(38) -177.1(3) . . . . yes
C(38) C(31) C(32) C(40) 0.7(5) . . . . yes
C(38) C(37) C(39) C(40) 2.6(5) . . . . yes
C(38) C(37) C(39) C(40) 2.6(5) . . . . yes
