# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Seiji Ogo'
_publ_contact_author_email       OGOTCM@MAIL.CSTM.KYUSHU-U.AC.JP

_publ_section_title              
;
pH-dependent, water-soluble, dissolved N2 sensors from Ru complexes
;
loop_
_publ_author_name
'Seiji Ogo'
'Tetsuro Kizaki'
'Takahiro Matsumoto'

data__RuC14H32N4OHN2_3_090625
_database_code_depnum_ccdc_archive 'CCDC 746109'
#------------------------------------------------------------------------------
# CHEMICAL DATA
_chemical_formula_sum            'C15 H37 F6 N6 O2 P Ru '
_chemical_formula_moiety         ?
_chemical_formula_weight         579.53
_chemical_melting_point          ?
#------------------------------------------------------------------------------
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
_cell_length_a                   8.024(2)
_cell_length_b                   10.482(3)
_cell_length_c                   14.330(4)
_cell_angle_alpha                85.549(9)
_cell_angle_beta                 76.427(8)
_cell_angle_gamma                82.05(1)
_cell_volume                     1159.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3352
_cell_measurement_theta_min      3.5
_cell_measurement_theta_max      27.5
_cell_measurement_temperature    123.2
#------------------------------------------------------------------------------
_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_crystal_size_rad          ?
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             596.00
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_T_max  0.947
#------------------------------------------------------------------------------
# EXPERIMENTAL DATA
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_measurement_device_type  'Rigaku/MSC Saturn CCD'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 28.57
_diffrn_reflns_number            5227
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_theta_max         27.48
_diffrn_measured_fraction_theta_max 0.9853
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.9853
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
#------------------------------------------------------------------------------
# REFINEMENT DATA
_refine_special_details          
;
Refinement was carried out using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are
based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only
for calculating R-factor (gt).
;
_reflns_number_total             5227
_reflns_number_gt                4527
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1857
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_reflns         5227
_refine_ls_number_parameters     280
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[\s^2^(Fo^2^) + (0.12900(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_shift/su_max          0.0004
_refine_diff_density_max         2.12
_refine_diff_density_min         -0.92
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
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 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ru Ru -1.259 0.836
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
#------------------------------------------------------------------------------
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
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
Ru(1) Ru 0.72257(4) 0.31315(3) 0.27459(2) 0.0221(1) Uani 1.00 1 d . . .
P(1) P 1.2173(2) -0.1774(1) 0.25056(9) 0.0290(3) Uani 1.00 1 d . . .
F(1) F 1.0286(6) -0.2037(4) 0.3057(4) 0.092(2) Uani 1.00 1 d . . .
F(2) F 1.1421(8) -0.0611(4) 0.1905(3) 0.091(2) Uani 1.00 1 d . . .
F(3) F 1.2107(5) -0.0776(3) 0.3314(2) 0.0522(10) Uani 1.00 1 d . . .
F(4) F 1.4048(6) -0.1526(5) 0.2005(4) 0.104(2) Uani 1.00 1 d . . .
F(5) F 1.2220(5) -0.2771(3) 0.1722(2) 0.0513(10) Uani 1.00 1 d . . .
F(6) F 1.2878(8) -0.2932(4) 0.3140(3) 0.090(2) Uani 1.00 1 d . . .
O(1) O 0.9688(4) 0.2385(3) 0.2042(2) 0.0274(8) Uani 1.00 1 d . . .
O(2) O 1.2365(4) 0.2795(3) 0.0625(2) 0.0347(9) Uani 1.00 1 d . . .
N(1) N 0.5047(5) 0.3874(4) 0.3423(3) 0.033(1) Uani 1.00 1 d . . .
N(2) N 0.3767(5) 0.4307(5) 0.3865(3) 0.042(1) Uani 1.00 1 d . . .
N(3) N 0.8492(5) 0.4699(4) 0.2988(3) 0.034(1) Uani 1.00 1 d . . .
N(4) N 0.6972(5) 0.4229(4) 0.1447(3) 0.0272(9) Uani 1.00 1 d . . .
N(5) N 0.6152(6) 0.1504(4) 0.2421(3) 0.035(1) Uani 1.00 1 d . . .
N(6) N 0.7638(5) 0.1947(4) 0.3985(3) 0.0289(9) Uani 1.00 1 d . . .
C(1) C 0.7350(8) 0.5772(6) 0.3525(5) 0.055(2) Uani 1.00 1 d . . .
C(2) C 0.9224(9) 0.5225(6) 0.1993(5) 0.057(2) Uani 1.00 1 d . . .
C(3) C 0.799(1) 0.5350(6) 0.1366(4) 0.059(2) Uani 1.00 1 d . . .
C(4) C 0.5245(7) 0.4811(5) 0.1369(3) 0.042(1) Uani 1.00 1 d . . .
C(5) C 0.7736(7) 0.3377(5) 0.0611(3) 0.034(1) Uani 1.00 1 d . . .
C(6) C 0.6863(8) 0.2161(5) 0.0653(4) 0.043(1) Uani 1.00 1 d . . .
C(7) C 0.7053(7) 0.1099(5) 0.1456(4) 0.045(1) Uani 1.00 1 d . . .
C(8) C 0.4277(7) 0.1693(5) 0.2467(4) 0.041(1) Uani 1.00 1 d . . .
C(9) C 0.6440(10) 0.0432(6) 0.3168(5) 0.059(2) Uani 1.00 1 d . . .
C(10) C 0.7803(9) 0.0598(6) 0.3676(4) 0.053(2) Uani 1.00 1 d . . .
C(11) C 0.6199(9) 0.2092(7) 0.4852(4) 0.058(2) Uani 1.00 1 d . . .
C(12) C 0.9223(8) 0.2116(6) 0.4283(4) 0.052(2) Uani 1.00 1 d . . .
C(13) C 0.935(1) 0.3558(7) 0.4448(5) 0.067(2) Uani 1.00 1 d . . .
C(14) C 0.9939(8) 0.4323(6) 0.3447(5) 0.050(2) Uani 1.00 1 d . . .
C(15) C 1.2639(7) 0.1720(5) 0.0039(4) 0.040(1) Uani 1.00 1 d . . .
H(1) H 0.9978 0.1455 0.2088 0.0343 Uiso 1.00 1 calc . . .
H(2) H 0.6956 0.5492 0.4175 0.0656 Uiso 1.00 1 calc . . .
H(3) H 0.6389 0.6025 0.3242 0.0656 Uiso 1.00 1 calc . . .
H(4) H 0.7979 0.6484 0.3496 0.0656 Uiso 1.00 1 calc . . .
H(5) H 0.9539 0.6044 0.2039 0.0683 Uiso 1.00 1 calc . . .
H(6) H 1.0204 0.4668 0.1715 0.0683 Uiso 1.00 1 calc . . .
H(7) H 0.7210 0.6109 0.1521 0.0707 Uiso 1.00 1 calc . . .
H(8) H 0.8632 0.5437 0.0719 0.0707 Uiso 1.00 1 calc . . .
H(9) H 0.5312 0.5277 0.0768 0.0506 Uiso 1.00 1 calc . . .
H(10) H 0.4770 0.5377 0.1876 0.0506 Uiso 1.00 1 calc . . .
H(11) H 0.4525 0.4149 0.1409 0.0506 Uiso 1.00 1 calc . . .
H(12) H 0.7637 0.3862 0.0034 0.0415 Uiso 1.00 1 calc . . .
H(13) H 0.8925 0.3123 0.0602 0.0415 Uiso 1.00 1 calc . . .
H(14) H 0.5664 0.2433 0.0722 0.0512 Uiso 1.00 1 calc . . .
H(15) H 0.7314 0.1770 0.0054 0.0512 Uiso 1.00 1 calc . . .
H(16) H 0.6593 0.0362 0.1323 0.0541 Uiso 1.00 1 calc . . .
H(17) H 0.8246 0.0879 0.1444 0.0541 Uiso 1.00 1 calc . . .
H(18) H 0.4033 0.2335 0.1995 0.0490 Uiso 1.00 1 calc . . .
H(19) H 0.3671 0.1963 0.3087 0.0490 Uiso 1.00 1 calc . . .
H(20) H 0.3920 0.0906 0.2349 0.0490 Uiso 1.00 1 calc . . .
H(21) H 0.6752 -0.0352 0.2856 0.0714 Uiso 1.00 1 calc . . .
H(22) H 0.5399 0.0397 0.3629 0.0714 Uiso 1.00 1 calc . . .
H(23) H 0.7720 0.0020 0.4224 0.0619 Uiso 1.00 1 calc . . .
H(24) H 0.8910 0.0404 0.3253 0.0619 Uiso 1.00 1 calc . . .
H(25) H 0.5147 0.1995 0.4690 0.0691 Uiso 1.00 1 calc . . .
H(26) H 0.6417 0.1455 0.5332 0.0691 Uiso 1.00 1 calc . . .
H(27) H 0.6123 0.2926 0.5092 0.0691 Uiso 1.00 1 calc . . .
H(28) H 0.9250 0.1625 0.4864 0.0624 Uiso 1.00 1 calc . . .
H(29) H 1.0190 0.1812 0.3795 0.0624 Uiso 1.00 1 calc . . .
H(30) H 0.8259 0.3952 0.4778 0.0808 Uiso 1.00 1 calc . . .
H(31) H 1.0179 0.3584 0.4824 0.0808 Uiso 1.00 1 calc . . .
H(32) H 1.0392 0.5075 0.3554 0.0595 Uiso 1.00 1 calc . . .
H(33) H 1.0809 0.3785 0.3035 0.0595 Uiso 1.00 1 calc . . .
H(34) H 1.1428 0.2745 0.1084 0.0416 Uiso 1.00 1 calc . . .
H(35) H 1.2991 0.0884 0.0392 0.0343 Uiso 1.00 1 calc . . .
H(36) H 1.1645 0.1759 -0.0209 0.0343 Uiso 1.00 1 calc . . .
H(37) H 1.3695 0.1834 -0.0455 0.0343 Uiso 1.00 1 calc . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Ru(1) 0.0232(2) 0.0198(2) 0.0233(2) -0.0034(1) -0.0055(1) 0.0004(1)
P(1) 0.0339(6) 0.0204(5) 0.0308(6) -0.0044(4) -0.0028(4) -0.0013(4)
F(1) 0.068(3) 0.066(3) 0.129(4) -0.038(2) 0.033(3) -0.040(3)
F(2) 0.166(5) 0.050(2) 0.045(2) 0.037(3) -0.033(3) -0.001(2)
F(3) 0.070(2) 0.038(2) 0.047(2) -0.008(2) -0.008(2) -0.013(1)
F(4) 0.062(3) 0.088(3) 0.146(5) -0.042(2) 0.050(3) -0.070(3)
F(5) 0.066(2) 0.041(2) 0.050(2) -0.008(2) -0.014(2) -0.017(1)
F(6) 0.160(5) 0.045(2) 0.064(3) 0.031(3) -0.048(3) -0.005(2)
O(1) 0.022(2) 0.030(2) 0.026(2) 0.001(1) 0.000(1) -0.003(1)
O(2) 0.033(2) 0.039(2) 0.029(2) -0.009(1) 0.001(1) -0.002(1)
N(1) 0.034(2) 0.031(2) 0.032(2) -0.004(2) -0.009(2) 0.003(2)
N(2) 0.023(2) 0.053(3) 0.043(2) 0.008(2) -0.003(2) -0.000(2)
N(3) 0.035(2) 0.031(2) 0.039(2) -0.012(2) -0.010(2) -0.013(2)
N(4) 0.038(2) 0.026(2) 0.021(2) -0.005(2) -0.014(1) 0.004(1)
N(5) 0.038(2) 0.025(2) 0.046(2) -0.009(2) -0.013(2) -0.005(2)
N(6) 0.034(2) 0.028(2) 0.021(2) 0.003(1) -0.004(1) 0.006(1)
C(1) 0.059(4) 0.036(3) 0.072(4) -0.003(3) -0.017(3) -0.020(3)
C(2) 0.073(4) 0.054(3) 0.048(3) -0.036(3) -0.012(3) 0.003(3)
C(3) 0.100(5) 0.046(3) 0.043(3) -0.041(3) -0.029(3) 0.019(2)
C(4) 0.046(3) 0.049(3) 0.027(2) 0.016(2) -0.011(2) 0.002(2)
C(5) 0.037(3) 0.040(3) 0.023(2) -0.001(2) -0.003(2) -0.002(2)
C(6) 0.057(3) 0.040(3) 0.033(2) -0.008(2) -0.010(2) -0.006(2)
C(7) 0.045(3) 0.038(3) 0.054(3) -0.005(2) -0.011(2) -0.016(2)
C(8) 0.033(3) 0.039(3) 0.054(3) -0.014(2) -0.008(2) -0.006(2)
C(9) 0.078(5) 0.037(3) 0.071(4) -0.027(3) -0.026(4) 0.015(3)
C(10) 0.078(4) 0.035(3) 0.045(3) -0.004(3) -0.018(3) 0.007(2)
C(11) 0.055(4) 0.070(4) 0.037(3) 0.002(3) -0.001(2) 0.017(3)
C(12) 0.056(4) 0.061(4) 0.042(3) -0.011(3) -0.019(3) 0.011(3)
C(13) 0.100(6) 0.062(4) 0.060(4) -0.030(4) -0.050(4) 0.006(3)
C(14) 0.049(3) 0.047(3) 0.060(4) -0.013(2) -0.019(3) -0.012(3)
C(15) 0.044(3) 0.037(3) 0.035(2) -0.003(2) 0.000(2) -0.001(2)
#------------------------------------------------------------------------------
_computing_data_collection       CRYSTALCLEAR
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_structure_solution    SIR92
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_molecular_graphics    ?
#------------------------------------------------------------------------------
_geom_special_details            
;
?
;
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(1) O(1) 2.072(3) . . yes
Ru(1) N(1) 1.884(4) . . yes
Ru(1) N(3) 2.138(4) . . yes
Ru(1) N(4) 2.148(4) . . yes
Ru(1) N(5) 2.142(4) . . yes
Ru(1) N(6) 2.151(4) . . yes
P(1) F(1) 1.585(4) . . yes
P(1) F(2) 1.572(4) . . yes
P(1) F(3) 1.608(3) . . yes
P(1) F(4) 1.555(4) . . yes
P(1) F(5) 1.583(3) . . yes
P(1) F(6) 1.581(4) . . yes
O(2) C(15) 1.420(6) . . yes
N(1) N(2) 1.128(6) . . yes
N(3) C(1) 1.488(7) . . yes
N(3) C(2) 1.502(7) . . yes
N(3) C(14) 1.458(7) . . yes
N(4) C(3) 1.506(7) . . yes
N(4) C(4) 1.460(6) . . yes
N(4) C(5) 1.510(6) . . yes
N(5) C(7) 1.467(7) . . yes
N(5) C(8) 1.477(7) . . yes
N(5) C(9) 1.523(8) . . yes
N(6) C(10) 1.494(7) . . yes
N(6) C(11) 1.485(7) . . yes
N(6) C(12) 1.470(7) . . yes
C(2) C(3) 1.469(9) . . yes
C(5) C(6) 1.528(8) . . yes
C(6) C(7) 1.557(8) . . yes
C(9) C(10) 1.484(9) . . yes
C(12) C(13) 1.569(9) . . yes
C(13) C(14) 1.591(10) . . yes
#------------------------------------------------------------------------------
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
O(1) Ru(1) N(1) 176.6(1) . . . yes
O(1) Ru(1) N(3) 83.8(1) . . . yes
O(1) Ru(1) N(4) 88.5(1) . . . yes
O(1) Ru(1) N(5) 91.6(1) . . . yes
O(1) Ru(1) N(6) 87.5(1) . . . yes
N(1) Ru(1) N(3) 93.1(2) . . . yes
N(1) Ru(1) N(4) 92.3(2) . . . yes
N(1) Ru(1) N(5) 91.6(2) . . . yes
N(1) Ru(1) N(6) 91.8(2) . . . yes
N(3) Ru(1) N(4) 83.9(2) . . . yes
N(3) Ru(1) N(5) 175.2(1) . . . yes
N(3) Ru(1) N(6) 96.8(2) . . . yes
N(4) Ru(1) N(5) 95.1(2) . . . yes
N(4) Ru(1) N(6) 175.8(1) . . . yes
N(5) Ru(1) N(6) 83.9(2) . . . yes
F(1) P(1) F(2) 91.1(3) . . . yes
F(1) P(1) F(3) 87.6(2) . . . yes
F(1) P(1) F(4) 177.6(4) . . . yes
F(1) P(1) F(5) 91.7(2) . . . yes
F(1) P(1) F(6) 87.4(3) . . . yes
F(2) P(1) F(3) 87.7(2) . . . yes
F(2) P(1) F(4) 90.7(3) . . . yes
F(2) P(1) F(5) 92.8(2) . . . yes
F(2) P(1) F(6) 178.1(3) . . . yes
F(3) P(1) F(4) 90.9(2) . . . yes
F(3) P(1) F(5) 179.1(2) . . . yes
F(3) P(1) F(6) 91.1(2) . . . yes
F(4) P(1) F(5) 89.8(2) . . . yes
F(4) P(1) F(6) 90.9(3) . . . yes
F(5) P(1) F(6) 88.4(2) . . . yes
Ru(1) N(1) N(2) 176.9(4) . . . yes
Ru(1) N(3) C(1) 115.5(3) . . . yes
Ru(1) N(3) C(2) 103.7(3) . . . yes
Ru(1) N(3) C(14) 114.5(3) . . . yes
C(1) N(3) C(2) 107.5(5) . . . yes
C(1) N(3) C(14) 108.0(4) . . . yes
C(2) N(3) C(14) 107.1(5) . . . yes
Ru(1) N(4) C(3) 107.3(3) . . . yes
Ru(1) N(4) C(4) 117.9(3) . . . yes
Ru(1) N(4) C(5) 108.2(3) . . . yes
C(3) N(4) C(4) 104.8(5) . . . yes
C(3) N(4) C(5) 109.5(4) . . . yes
C(4) N(4) C(5) 108.9(4) . . . yes
Ru(1) N(5) C(7) 109.0(3) . . . yes
Ru(1) N(5) C(8) 116.1(3) . . . yes
Ru(1) N(5) C(9) 107.0(3) . . . yes
C(7) N(5) C(8) 108.3(4) . . . yes
C(7) N(5) C(9) 110.2(5) . . . yes
C(8) N(5) C(9) 106.1(5) . . . yes
Ru(1) N(6) C(10) 104.3(3) . . . yes
Ru(1) N(6) C(11) 115.1(3) . . . yes
Ru(1) N(6) C(12) 114.1(3) . . . yes
C(10) N(6) C(11) 107.7(5) . . . yes
C(10) N(6) C(12) 108.3(5) . . . yes
C(11) N(6) C(12) 107.0(5) . . . yes
N(3) C(2) C(3) 113.0(5) . . . yes
N(4) C(3) C(2) 114.8(5) . . . yes
N(4) C(5) C(6) 113.9(4) . . . yes
C(5) C(6) C(7) 119.1(5) . . . yes
N(5) C(7) C(6) 113.2(4) . . . yes
N(5) C(9) C(10) 114.5(5) . . . yes
N(6) C(10) C(9) 111.4(5) . . . yes
N(6) C(12) C(13) 113.1(5) . . . yes
C(12) C(13) C(14) 110.4(5) . . . yes
N(3) C(14) C(13) 111.4(5) . . . yes
#------------------------------------------------------------------------------
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(1) N(3) C(2) C(3) 44.6(6) . . . . yes
Ru(1) N(3) C(14) C(13) -57.1(5) . . . . yes
Ru(1) N(4) C(3) C(2) 15.8(7) . . . . yes
Ru(1) N(4) C(5) C(6) 59.7(5) . . . . yes
Ru(1) N(5) C(7) C(6) -61.2(5) . . . . yes
Ru(1) N(5) C(9) C(10) -19.2(7) . . . . yes
Ru(1) N(6) C(10) C(9) -45.6(6) . . . . yes
Ru(1) N(6) C(12) C(13) 54.0(6) . . . . yes
O(1) Ru(1) N(1) N(2) -52(8) . . . . yes
O(1) Ru(1) N(3) C(1) 179.2(4) . . . . yes
O(1) Ru(1) N(3) C(2) 61.9(4) . . . . yes
O(1) Ru(1) N(3) C(14) -54.4(4) . . . . yes
O(1) Ru(1) N(4) C(3) -76.6(4) . . . . yes
O(1) Ru(1) N(4) C(4) 165.5(4) . . . . yes
O(1) Ru(1) N(4) C(5) 41.5(3) . . . . yes
O(1) Ru(1) N(5) C(7) -37.0(3) . . . . yes
O(1) Ru(1) N(5) C(8) -159.6(4) . . . . yes
O(1) Ru(1) N(5) C(9) 82.1(4) . . . . yes
O(1) Ru(1) N(6) C(10) -64.6(4) . . . . yes
O(1) Ru(1) N(6) C(11) 177.6(4) . . . . yes
O(1) Ru(1) N(6) C(12) 53.3(4) . . . . yes
N(1) Ru(1) N(3) C(1) -1.9(4) . . . . yes
N(1) Ru(1) N(3) C(2) -119.2(4) . . . . yes
N(1) Ru(1) N(3) C(14) 124.5(4) . . . . yes
N(1) Ru(1) N(4) C(3) 100.2(4) . . . . yes
N(1) Ru(1) N(4) C(4) -17.8(4) . . . . yes
N(1) Ru(1) N(4) C(5) -141.8(3) . . . . yes
N(1) Ru(1) N(5) C(7) 144.0(4) . . . . yes
N(1) Ru(1) N(5) C(8) 21.4(4) . . . . yes
N(1) Ru(1) N(5) C(9) -96.9(4) . . . . yes
N(1) Ru(1) N(6) C(10) 118.6(4) . . . . yes
N(1) Ru(1) N(6) C(11) 0.9(4) . . . . yes
N(1) Ru(1) N(6) C(12) -123.4(4) . . . . yes
N(2) N(1) Ru(1) N(3) -71(7) . . . . yes
N(2) N(1) Ru(1) N(4) -155(7) . . . . yes
N(2) N(1) Ru(1) N(5) 109(7) . . . . yes
N(2) N(1) Ru(1) N(6) 25(7) . . . . yes
N(3) Ru(1) N(4) C(3) 7.3(4) . . . . yes
N(3) Ru(1) N(4) C(4) -110.6(4) . . . . yes
N(3) Ru(1) N(4) C(5) 125.4(3) . . . . yes
N(3) Ru(1) N(5) C(7) -26(1) . . . . yes
N(3) Ru(1) N(5) C(8) -148(1) . . . . yes
N(3) Ru(1) N(5) C(9) 93(1) . . . . yes
N(3) Ru(1) N(6) C(10) -148.1(4) . . . . yes
N(3) Ru(1) N(6) C(11) 94.2(4) . . . . yes
N(3) Ru(1) N(6) C(12) -30.1(4) . . . . yes
N(3) C(2) C(3) N(4) -42.4(8) . . . . yes
N(3) C(14) C(13) C(12) 79.6(7) . . . . yes
N(4) Ru(1) N(3) C(1) 90.1(4) . . . . yes
N(4) Ru(1) N(3) C(2) -27.2(4) . . . . yes
N(4) Ru(1) N(3) C(14) -143.5(4) . . . . yes
N(4) Ru(1) N(5) C(7) 51.6(4) . . . . yes
N(4) Ru(1) N(5) C(8) -71.0(4) . . . . yes
N(4) Ru(1) N(5) C(9) 170.7(4) . . . . yes
N(4) Ru(1) N(6) C(10) -48(1) . . . . yes
N(4) Ru(1) N(6) C(11) -166(1) . . . . yes
N(4) Ru(1) N(6) C(12) 69(1) . . . . yes
N(4) C(5) C(6) C(7) -67.4(6) . . . . yes
N(5) Ru(1) N(3) C(1) 168(1) . . . . yes
N(5) Ru(1) N(3) C(2) 50(1) . . . . yes
N(5) Ru(1) N(3) C(14) -65(1) . . . . yes
N(5) Ru(1) N(4) C(3) -168.0(4) . . . . yes
N(5) Ru(1) N(4) C(4) 74.1(4) . . . . yes
N(5) Ru(1) N(4) C(5) -49.9(3) . . . . yes
N(5) Ru(1) N(6) C(10) 27.2(4) . . . . yes
N(5) Ru(1) N(6) C(11) -90.6(4) . . . . yes
N(5) Ru(1) N(6) C(12) 145.2(4) . . . . yes
N(5) C(7) C(6) C(5) 68.3(6) . . . . yes
N(5) C(9) C(10) N(6) 45.3(8) . . . . yes
N(6) Ru(1) N(3) C(1) -94.1(4) . . . . yes
N(6) Ru(1) N(3) C(2) 148.6(4) . . . . yes
N(6) Ru(1) N(3) C(14) 32.4(4) . . . . yes
N(6) Ru(1) N(4) C(3) -92(1) . . . . yes
N(6) Ru(1) N(4) C(4) 149(1) . . . . yes
N(6) Ru(1) N(4) C(5) 25(1) . . . . yes
N(6) Ru(1) N(5) C(7) -124.4(4) . . . . yes
N(6) Ru(1) N(5) C(8) 113.0(4) . . . . yes
N(6) Ru(1) N(5) C(9) -5.2(4) . . . . yes
N(6) C(12) C(13) C(14) -78.2(7) . . . . yes
C(1) N(3) C(2) C(3) -78.2(6) . . . . yes
C(1) N(3) C(14) C(13) 73.1(6) . . . . yes
C(2) N(3) C(14) C(13) -171.4(5) . . . . yes
C(2) C(3) N(4) C(4) 141.9(6) . . . . yes
C(2) C(3) N(4) C(5) -101.4(6) . . . . yes
C(3) N(4) C(5) C(6) 176.4(5) . . . . yes
C(3) C(2) N(3) C(14) 166.0(5) . . . . yes
C(4) N(4) C(5) C(6) -69.5(5) . . . . yes
C(6) C(7) N(5) C(8) 66.0(5) . . . . yes
C(6) C(7) N(5) C(9) -178.3(5) . . . . yes
C(7) N(5) C(9) C(10) 99.2(6) . . . . yes
C(8) N(5) C(9) C(10) -143.8(6) . . . . yes
C(9) C(10) N(6) C(11) 77.2(6) . . . . yes
C(9) C(10) N(6) C(12) -167.5(5) . . . . yes
C(10) N(6) C(12) C(13) 169.7(5) . . . . yes
C(11) N(6) C(12) C(13) -74.6(6) . . . . yes
C(11) N(6) C(12) C(13) -74.6(6) . . . . 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
F(1) C(10) 3.226(8) . . ?
F(1) C(1) 3.433(8) . 1_545 ?
F(2) O(1) 3.255(5) . . ?
F(2) C(10) 3.535(8) . . ?
F(2) C(15) 3.535(7) . . ?
F(3) C(8) 3.311(6) . 1_655 ?
F(3) C(11) 3.355(7) . 2_756 ?
F(3) C(10) 3.488(8) . . ?
F(3) C(12) 3.594(7) . 2_756 ?
F(4) C(15) 3.460(7) . 2_855 ?
F(4) C(8) 3.526(7) . 1_655 ?
F(5) C(4) 3.239(6) . 1_645 ?
F(5) C(6) 3.340(6) . 2_755 ?
F(5) C(2) 3.343(7) . 1_545 ?
F(5) C(5) 3.442(6) . 2_755 ?
F(6) N(2) 3.045(6) . 1_645 ?
F(6) C(11) 3.342(8) . 2_756 ?
F(6) C(13) 3.557(9) . 2_756 ?
F(6) N(1) 3.592(6) . 1_645 ?
O(1) O(2) 2.645(4) . . ?
O(1) C(15) 3.317(6) . . ?
O(2) C(3) 3.373(7) . 2_765 ?
O(2) C(8) 3.405(7) . 1_655 ?
O(2) C(6) 3.587(7) . 1_655 ?
N(2) C(14) 3.262(7) . 1_455 ?
C(3) C(15) 3.582(8) . 2_765 ?
#------------------------------------------------------------------------------
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O(1) H(1) F(2) . . 1_555 0.971 2.314 3.255(5) 163.078 no
O(2) H(34) O(1) . . 1_555 0.880 1.773 2.645(4) 170.677 no
#------------------------------------------------------------------------------