#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/09/1100939.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_1100939
loop_
_publ_author_name
'Nripen Chanda'
'Debamita Paul'
'Sanjib Kar'
'Shaikh M. Mobin'
'Anindya Datta'
'Vedavati G. Puranik'
'K. Krishnamurthy Rao'
'Goutam Kumar Lahiri'
_publ_section_title
;

Effect of 2-(2-Pyridyl)azole-Based Ancillary Ligands (L1-4) on the

Electrophilicity of the Nitrosyl Function in [RuII(trpy)(L1-4)(NO)]3+ [trpy

= 2,2':6',2''-Terpyridine]. Synthesis, Structures, and

Spectroscopic, Electrochemical, and Kinetic Aspects

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3499
_journal_page_last               3511
_journal_paper_doi               10.1021/ic048184w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C28 H22 Cl2 N6 O4 Ru'
_chemical_formula_weight         678.49
_chemical_name_systematic
; 

 ? 

;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.644(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3980(8)
_cell_length_b                   12.1620(9)
_cell_length_c                   15.4770(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.4500
_cell_measurement_theta_min      6.5900
_cell_volume                     2707.3(4)
_computing_cell_refinement       'Argus (Nonius, MACH3 software)'
_computing_data_collection       'Argus (Nonius, MACH3 software)'
_computing_data_reduction        'Maxus (Nonius software)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Maxus
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.874
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4396
_diffrn_reflns_theta_full        24.94
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        <3%
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;

psi-scan (North, Philips & Mathews, 1968)

;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Square
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         4396
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0454P)²+3.9339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                3960
_reflns_number_total             4396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048184wsi20041223_112952.cif
_cod_data_source_block           max
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+3.9339P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+3.9339P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1100939
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.137754(19) 0.26465(2) 0.137761(18) 0.03327(11) Uani 1 d . . .
Cl1 Cl 0.16385(7) 0.45547(8) 0.17676(6) 0.0449(2) Uani 1 d . . .
Cl2 Cl 0.75961(8) 0.00094(11) 0.13424(8) 0.0642(3) Uani 1 d . . .
N1 N 0.3816(2) 0.0852(3) 0.1201(2) 0.0469(8) Uani 1 d . . .
N2 N 0.2777(2) 0.2158(3) 0.1449(2) 0.0384(7) Uani 1 d . . .
N3 N 0.1281(2) 0.0981(3) 0.11455(19) 0.0384(7) Uani 1 d . . .
N4 N 0.0924(2) 0.2298(2) 0.25946(19) 0.0379(7) Uani 1 d . . .
N5 N 0.0065(2) 0.3006(2) 0.1212(2) 0.0361(7) Uani 1 d . . .
N6 N 0.1335(2) 0.3100(3) 0.00955(19) 0.0389(7) Uani 1 d . . .
C1 C 0.4228(4) -0.0212(5) 0.1009(4) 0.0693(15) Uani 1 d . . .
C2 C 0.3658(3) 0.2636(3) 0.1493(2) 0.0433(9) Uani 1 d . . .
C3 C 0.3937(3) 0.3706(4) 0.1668(3) 0.0559(11) Uani 1 d . . .
C4 C 0.4882(4) 0.3912(5) 0.1683(4) 0.0691(14) Uani 1 d . . .
C5 C 0.5527(3) 0.3086(5) 0.1542(3) 0.0693(14) Uani 1 d . . .
C6 C 0.5262(3) 0.2042(5) 0.1360(3) 0.0614(13) Uani 1 d . . .
C7 C 0.4305(3) 0.1815(4) 0.1340(3) 0.0475(10) Uani 1 d . . .
C8 C 0.2904(3) 0.1099(3) 0.1277(2) 0.0393(8) Uani 1 d . . .
C9 C 0.2090(3) 0.0397(3) 0.1186(2) 0.0417(9) Uani 1 d . . .
C10 C 0.2079(4) -0.0739(4) 0.1170(3) 0.0553(11) Uani 1 d . . .
C11 C 0.1251(4) -0.1289(4) 0.1107(3) 0.0647(14) Uani 1 d . . .
C12 C 0.0438(3) -0.0706(4) 0.1048(3) 0.0562(11) Uani 1 d . . .
C13 C 0.0483(3) 0.0424(3) 0.1066(3) 0.0472(10) Uani 1 d . . .
C14 C 0.1407(3) 0.1872(4) 0.3277(3) 0.0497(10) Uani 1 d . . .
C15 C 0.1009(4) 0.1669(4) 0.4055(3) 0.0643(13) Uani 1 d . . .
C16 C 0.0078(4) 0.1920(5) 0.4147(3) 0.0671(14) Uani 1 d . . .
C17 C -0.0425(4) 0.2343(4) 0.3449(3) 0.0557(11) Uani 1 d . . .
C18 C 0.0000(3) 0.2515(3) 0.2673(3) 0.0417(9) Uani 1 d . . .
C19 C -0.0495(3) 0.2936(3) 0.1888(3) 0.0413(9) Uani 1 d . . .
C20 C -0.1418(3) 0.3237(4) 0.1783(3) 0.0543(11) Uani 1 d . . .
C21 C -0.1749(3) 0.3626(4) 0.0990(4) 0.0608(13) Uani 1 d . . .
C22 C -0.1169(3) 0.3715(3) 0.0312(3) 0.0498(10) Uani 1 d . . .
C23 C -0.0251(3) 0.3392(3) 0.0434(2) 0.0395(8) Uani 1 d . . .
C24 C 0.0472(3) 0.3439(3) -0.0206(2) 0.0379(8) Uani 1 d . . .
C25 C 0.0321(3) 0.3800(3) -0.1047(3) 0.0496(10) Uani 1 d . . .
C26 C 0.1051(4) 0.3835(4) -0.1590(3) 0.0594(12) Uani 1 d . . .
C27 C 0.1920(4) 0.3495(4) -0.1292(3) 0.0651(13) Uani 1 d . . .
C28 C 0.2031(3) 0.3125(4) -0.0454(3) 0.0545(11) Uani 1 d . . .
O1 O 0.7408(6) 0.1074(6) 0.1143(8) 0.260(5) Uani 1 d . . .
O2 O 0.8239(4) -0.0301(8) 0.0809(4) 0.190(4) Uani 1 d . . .
O3 O 0.7932(6) -0.0124(10) 0.2163(4) 0.244(5) Uani 1 d . . .
O4 O 0.6758(4) -0.0487(6) 0.1201(6) 0.197(4) Uani 1 d . . .
H13 H -0.005(3) 0.082(3) 0.102(2) 0.041(11) Uiso 1 d . . .
H22 H -0.138(3) 0.402(3) -0.022(3) 0.047(11) Uiso 1 d . . .
H28 H 0.260(4) 0.291(5) -0.024(4) 0.085(18) Uiso 1 d . . .
H25 H -0.026(3) 0.400(4) -0.127(3) 0.059(13) Uiso 1 d . . .
H14 H 0.200(3) 0.169(4) 0.321(3) 0.049(12) Uiso 1 d . . .
H9 H 0.353(3) 0.421(4) 0.174(3) 0.052(13) Uiso 1 d . . .
H10 H 0.265(3) -0.108(4) 0.125(3) 0.059(13) Uiso 1 d . . .
H26 H 0.099(3) 0.408(4) -0.213(3) 0.053(12) Uiso 1 d . . .
H12 H -0.018(3) -0.104(4) 0.100(3) 0.067(14) Uiso 1 d . . .
H20 H -0.177(3) 0.322(4) 0.220(3) 0.055(13) Uiso 1 d . . .
H1 H 0.416(3) -0.077(5) 0.153(3) 0.079(16) Uiso 1 d . . .
H6 H 0.572(4) 0.147(4) 0.128(3) 0.067(14) Uiso 1 d . . .
H27 H 0.245(4) 0.352(5) -0.173(4) 0.10(2) Uiso 1 d . . .
H4 H 0.505(3) 0.458(4) 0.182(3) 0.059(14) Uiso 1 d . . .
H21 H -0.237(4) 0.382(4) 0.092(3) 0.078(16) Uiso 1 d . . .
H15 H 0.141(4) 0.135(5) 0.450(4) 0.091(18) Uiso 1 d . . .
H17 H -0.109(4) 0.258(4) 0.350(4) 0.078(16) Uiso 1 d . . .
H5 H 0.621(4) 0.327(5) 0.155(4) 0.091(17) Uiso 1 d . . .
H11 H 0.124(4) -0.203(6) 0.113(4) 0.10(2) Uiso 1 d . . .
H16 H -0.020(4) 0.168(6) 0.473(4) 0.12(2) Uiso 1 d . . .
H1B H 0.484(4) -0.005(4) 0.099(3) 0.060(14) Uiso 1 d . . .
H1A H 0.395(4) -0.048(5) 0.040(4) 0.10(2) Uiso 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
N5 Ru N6 80.08(12) . . ?
N5 Ru N3 98.09(12) . . ?
N6 Ru N3 95.55(12) . . ?
N5 Ru N4 79.64(12) . . ?
N6 Ru N4 159.69(12) . . ?
N3 Ru N4 86.32(12) . . ?
N5 Ru N2 174.37(12) . . ?
N6 Ru N2 96.45(12) . . ?
N3 Ru N2 77.74(12) . . ?
N4 Ru N2 103.69(12) . . ?
N5 Ru Cl1 87.49(9) . . ?
N6 Ru Cl1 88.89(9) . . ?
N3 Ru Cl1 173.38(9) . . ?
N4 Ru Cl1 91.21(9) . . ?
N2 Ru Cl1 96.92(9) . . ?
O2 Cl2 O3 108.8(5) . . ?
O2 Cl2 O1 105.6(6) . . ?
O3 Cl2 O1 112.9(7) . . ?
O2 Cl2 O4 114.5(6) . . ?
O3 Cl2 O4 112.1(5) . . ?
O1 Cl2 O4 102.8(5) . . ?
C8 N1 C7 106.8(3) . . ?
C8 N1 C1 128.1(4) . . ?
C7 N1 C1 125.2(4) . . ?
C8 N2 C2 106.3(3) . . ?
C8 N2 Ru 113.8(2) . . ?
C2 N2 Ru 138.9(3) . . ?
C13 N3 C9 118.0(3) . . ?
C13 N3 Ru 124.5(3) . . ?
C9 N3 Ru 117.0(3) . . ?
C14 N4 C18 118.4(3) . . ?
C14 N4 Ru 128.6(3) . . ?
C18 N4 Ru 113.0(2) . . ?
C23 N5 C19 121.5(3) . . ?
C23 N5 Ru 118.7(3) . . ?
C19 N5 Ru 119.6(3) . . ?
C28 N6 C24 117.9(3) . . ?
C28 N6 Ru 128.8(3) . . ?
C24 N6 Ru 113.3(2) . . ?
N1 C1 H1 111(3) . . ?
N1 C1 H1B 102(3) . . ?
H1 C1 H1B 107(4) . . ?
N1 C1 H1A 108(3) . . ?
H1 C1 H1A 116(4) . . ?
H1B C1 H1A 112(4) . . ?
C3 C2 C7 121.1(4) . . ?
C3 C2 N2 131.0(4) . . ?
C7 C2 N2 107.9(4) . . ?
C4 C3 C2 116.7(5) . . ?
C4 C3 H9 123(3) . . ?
C2 C3 H9 120(3) . . ?
C3 C4 C5 122.0(6) . . ?
C3 C4 H4 115(3) . . ?
C5 C4 H4 122(3) . . ?
C6 C5 C4 121.7(5) . . ?
C6 C5 H5 119(3) . . ?
C4 C5 H5 119(3) . . ?
C5 C6 C7 117.2(5) . . ?
C5 C6 H6 121(3) . . ?
C7 C6 H6 122(3) . . ?
N1 C7 C2 107.1(3) . . ?
N1 C7 C6 131.6(4) . . ?
C2 C7 C6 121.2(5) . . ?
N2 C8 N1 112.0(3) . . ?
N2 C8 C9 118.1(3) . . ?
N1 C8 C9 129.9(4) . . ?
N3 C9 C10 120.7(4) . . ?
N3 C9 C8 112.5(3) . . ?
C10 C9 C8 126.7(4) . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 124(3) . . ?
C9 C10 H10 116(3) . . ?
C10 C11 C12 119.5(4) . . ?
C10 C11 H11 120(4) . . ?
C12 C11 H11 120(4) . . ?
C11 C12 C13 118.4(4) . . ?
C11 C12 H12 124(3) . . ?
C13 C12 H12 117(3) . . ?
N3 C13 C12 123.3(4) . . ?
N3 C13 H13 117(3) . . ?
C12 C13 H13 120(3) . . ?
N4 C14 C15 122.4(5) . . ?
N4 C14 H14 118(3) . . ?
C15 C14 H14 120(3) . . ?
C14 C15 C16 119.5(5) . . ?
C14 C15 H15 116(3) . . ?
C16 C15 H15 125(3) . . ?
C17 C16 C15 118.6(5) . . ?
C17 C16 H16 125(4) . . ?
C15 C16 H16 116(4) . . ?
C16 C17 C18 119.9(5) . . ?
C16 C17 H17 121(3) . . ?
C18 C17 H17 119(3) . . ?
N4 C18 C17 121.2(4) . . ?
N4 C18 C19 115.5(3) . . ?
C17 C18 C19 123.4(4) . . ?
N5 C19 C20 119.8(4) . . ?
N5 C19 C18 112.1(3) . . ?
C20 C19 C18 128.0(4) . . ?
C21 C20 C19 119.1(4) . . ?
C21 C20 H20 119(3) . . ?
C19 C20 H20 121(3) . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21 120(3) . . ?
C20 C21 H21 119(3) . . ?
C21 C22 C23 118.9(4) . . ?
C21 C22 H22 121(2) . . ?
C23 C22 H22 120(2) . . ?
N5 C23 C22 120.1(4) . . ?
N5 C23 C24 113.2(3) . . ?
C22 C23 C24 126.7(4) . . ?
N6 C24 C25 121.2(4) . . ?
N6 C24 C23 114.7(3) . . ?
C25 C24 C23 124.1(4) . . ?
C26 C25 C24 119.6(4) . . ?
C26 C25 H25 118(3) . . ?
C24 C25 H25 122(3) . . ?
C25 C26 C27 119.6(4) . . ?
C25 C26 H26 122(3) . . ?
C27 C26 H26 118(3) . . ?
C28 C27 C26 118.5(5) . . ?
C28 C27 H27 124(3) . . ?
C26 C27 H27 117(3) . . ?
N6 C28 C27 123.2(4) . . ?
N6 C28 H28 116(4) . . ?
C27 C28 H28 120(4) . . ?
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
Ru N5 1.945(3) . ?
Ru N6 2.058(3) . ?
Ru N3 2.060(3) . ?
Ru N4 2.066(3) . ?
Ru N2 2.099(3) . ?
Ru Cl1 2.4229(10) . ?
Cl2 O2 1.323(5) . ?
Cl2 O3 1.347(7) . ?
Cl2 O1 1.355(8) . ?
Cl2 O4 1.358(5) . ?
N1 C8 1.358(5) . ?
N1 C7 1.378(6) . ?
N1 C1 1.460(6) . ?
N2 C8 1.330(5) . ?
N2 C2 1.395(5) . ?
N3 C13 1.335(5) . ?
N3 C9 1.363(5) . ?
N4 C14 1.341(5) . ?
N4 C18 1.368(5) . ?
N5 C23 1.352(5) . ?
N5 C19 1.353(5) . ?
N6 C28 1.343(5) . ?
N6 C24 1.371(5) . ?
C1 H1 1.06(5) . ?
C1 H1B 0.91(5) . ?
C1 H1A 1.06(6) . ?
C2 C3 1.385(6) . ?
C2 C7 1.393(6) . ?
C3 C4 1.383(7) . ?
C3 H9 0.86(4) . ?
C4 C5 1.391(8) . ?
C4 H4 0.87(5) . ?
C5 C6 1.352(8) . ?
C5 H5 1.01(6) . ?
C6 C7 1.404(6) . ?
C6 H6 0.96(5) . ?
C8 C9 1.451(5) . ?
C9 C10 1.382(6) . ?
C10 C11 1.367(7) . ?
C10 H10 0.92(5) . ?
C11 C12 1.368(7) . ?
C11 H11 0.90(7) . ?
C12 C13 1.377(6) . ?
C12 H12 0.98(5) . ?
C13 H13 0.90(4) . ?
C14 C15 1.379(6) . ?
C14 H14 0.89(4) . ?
C15 C16 1.388(8) . ?
C15 H15 0.96(6) . ?
C16 C17 1.373(7) . ?
C16 H16 1.05(7) . ?
C17 C18 1.389(6) . ?
C17 H17 1.01(5) . ?
C18 C19 1.471(6) . ?
C19 C20 1.382(6) . ?
C20 C21 1.380(7) . ?
C20 H20 0.84(4) . ?
C21 C22 1.376(7) . ?
C21 H21 0.93(5) . ?
C22 C23 1.383(5) . ?
C22 H22 0.94(4) . ?
C23 C24 1.471(5) . ?
C24 C25 1.380(5) . ?
C25 C26 1.377(7) . ?
C25 H25 0.92(5) . ?
C26 C27 1.377(7) . ?
C26 H26 0.89(4) . ?
C27 C28 1.375(6) . ?
C27 H27 1.04(6) . ?
C28 H28 0.90(6) . ?
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
N5 Ru N2 C8 -39.5(13) . . . . ?
N6 Ru N2 C8 -91.2(3) . . . . ?
N3 Ru N2 C8 3.1(3) . . . . ?
N4 Ru N2 C8 86.2(3) . . . . ?
Cl1 Ru N2 C8 179.1(2) . . . . ?
N5 Ru N2 C2 127.2(12) . . . . ?
N6 Ru N2 C2 75.5(4) . . . . ?
N3 Ru N2 C2 169.8(4) . . . . ?
N4 Ru N2 C2 -107.1(4) . . . . ?
Cl1 Ru N2 C2 -14.2(4) . . . . ?
N5 Ru N3 C13 -9.7(3) . . . . ?
N6 Ru N3 C13 -90.4(3) . . . . ?
N4 Ru N3 C13 69.3(3) . . . . ?
N2 Ru N3 C13 174.2(3) . . . . ?
Cl1 Ru N3 C13 137.6(7) . . . . ?
N5 Ru N3 C9 179.0(3) . . . . ?
N6 Ru N3 C9 98.3(3) . . . . ?
N4 Ru N3 C9 -102.0(3) . . . . ?
N2 Ru N3 C9 2.9(3) . . . . ?
Cl1 Ru N3 C9 -33.7(9) . . . . ?
N5 Ru N4 C14 176.0(4) . . . . ?
N6 Ru N4 C14 173.2(3) . . . . ?
N3 Ru N4 C14 77.1(3) . . . . ?
N2 Ru N4 C14 0.7(4) . . . . ?
Cl1 Ru N4 C14 -96.7(3) . . . . ?
N5 Ru N4 C18 -1.9(2) . . . . ?
N6 Ru N4 C18 -4.7(5) . . . . ?
N3 Ru N4 C18 -100.8(3) . . . . ?
N2 Ru N4 C18 -177.2(2) . . . . ?
Cl1 Ru N4 C18 85.3(2) . . . . ?
N6 Ru N5 C23 -2.4(3) . . . . ?
N3 Ru N5 C23 -96.7(3) . . . . ?
N4 Ru N5 C23 178.6(3) . . . . ?
N2 Ru N5 C23 -54.8(13) . . . . ?
Cl1 Ru N5 C23 86.9(3) . . . . ?
N6 Ru N5 C19 -178.0(3) . . . . ?
N3 Ru N5 C19 87.7(3) . . . . ?
N4 Ru N5 C19 3.0(3) . . . . ?
N2 Ru N5 C19 129.6(12) . . . . ?
Cl1 Ru N5 C19 -88.7(3) . . . . ?
N5 Ru N6 C28 -179.7(4) . . . . ?
N3 Ru N6 C28 -82.4(4) . . . . ?
N4 Ru N6 C28 -176.8(4) . . . . ?
N2 Ru N6 C28 -4.1(4) . . . . ?
Cl1 Ru N6 C28 92.7(4) . . . . ?
N5 Ru N6 C24 1.9(2) . . . . ?
N3 Ru N6 C24 99.1(3) . . . . ?
N4 Ru N6 C24 4.7(5) . . . . ?
N2 Ru N6 C24 177.4(3) . . . . ?
Cl1 Ru N6 C24 -85.8(2) . . . . ?
C8 N2 C2 C3 -178.7(4) . . . . ?
Ru N2 C2 C3 14.0(7) . . . . ?
C8 N2 C2 C7 -0.1(4) . . . . ?
Ru N2 C2 C7 -167.4(3) . . . . ?
C7 C2 C3 C4 -0.1(7) . . . . ?
N2 C2 C3 C4 178.4(4) . . . . ?
C2 C3 C4 C5 -0.9(8) . . . . ?
C3 C4 C5 C6 1.8(8) . . . . ?
C4 C5 C6 C7 -1.6(7) . . . . ?
C8 N1 C7 C2 -0.5(4) . . . . ?
C1 N1 C7 C2 179.4(4) . . . . ?
C8 N1 C7 C6 178.4(4) . . . . ?
C1 N1 C7 C6 -1.7(7) . . . . ?
C3 C2 C7 N1 179.2(4) . . . . ?
N2 C2 C7 N1 0.3(4) . . . . ?
C3 C2 C7 C6 0.2(6) . . . . ?
N2 C2 C7 C6 -178.7(4) . . . . ?
C5 C6 C7 N1 -178.0(4) . . . . ?
C5 C6 C7 C2 0.7(6) . . . . ?
C2 N2 C8 N1 -0.3(4) . . . . ?
Ru N2 C8 N1 170.7(2) . . . . ?
C2 N2 C8 C9 -179.4(3) . . . . ?
Ru N2 C8 C9 -8.4(4) . . . . ?
C7 N1 C8 N2 0.5(4) . . . . ?
C1 N1 C8 N2 -179.4(4) . . . . ?
C7 N1 C8 C9 179.5(4) . . . . ?
C1 N1 C8 C9 -0.5(7) . . . . ?
C13 N3 C9 C10 -1.7(6) . . . . ?
Ru N3 C9 C10 170.1(3) . . . . ?
C13 N3 C9 C8 -179.6(3) . . . . ?
Ru N3 C9 C8 -7.8(4) . . . . ?
N2 C8 C9 N3 10.8(5) . . . . ?
N1 C8 C9 N3 -168.2(4) . . . . ?
N2 C8 C9 C10 -167.0(4) . . . . ?
N1 C8 C9 C10 14.1(7) . . . . ?
N3 C9 C10 C11 0.4(7) . . . . ?
C8 C9 C10 C11 178.0(4) . . . . ?
C9 C10 C11 C12 0.9(8) . . . . ?
C10 C11 C12 C13 -0.9(8) . . . . ?
C9 N3 C13 C12 1.8(6) . . . . ?
Ru N3 C13 C12 -169.4(3) . . . . ?
C11 C12 C13 N3 -0.5(7) . . . . ?
C18 N4 C14 C15 -1.4(6) . . . . ?
Ru N4 C14 C15 -179.2(3) . . . . ?
N4 C14 C15 C16 -0.6(7) . . . . ?
C14 C15 C16 C17 1.4(8) . . . . ?
C15 C16 C17 C18 -0.2(7) . . . . ?
C14 N4 C18 C17 2.6(5) . . . . ?
Ru N4 C18 C17 -179.3(3) . . . . ?
C14 N4 C18 C19 -177.5(3) . . . . ?
Ru N4 C18 C19 0.7(4) . . . . ?
C16 C17 C18 N4 -1.8(6) . . . . ?
C16 C17 C18 C19 178.3(4) . . . . ?
C23 N5 C19 C20 1.8(6) . . . . ?
Ru N5 C19 C20 177.2(3) . . . . ?
C23 N5 C19 C18 -178.8(3) . . . . ?
Ru N5 C19 C18 -3.4(4) . . . . ?
N4 C18 C19 N5 1.6(5) . . . . ?
C17 C18 C19 N5 -178.4(4) . . . . ?
N4 C18 C19 C20 -179.0(4) . . . . ?
C17 C18 C19 C20 0.9(6) . . . . ?
N5 C19 C20 C21 -1.3(6) . . . . ?
C18 C19 C20 C21 179.4(4) . . . . ?
C19 C20 C21 C22 0.0(7) . . . . ?
C20 C21 C22 C23 1.0(7) . . . . ?
C19 N5 C23 C22 -0.8(5) . . . . ?
Ru N5 C23 C22 -176.2(3) . . . . ?
C19 N5 C23 C24 177.9(3) . . . . ?
Ru N5 C23 C24 2.5(4) . . . . ?
C21 C22 C23 N5 -0.6(6) . . . . ?
C21 C22 C23 C24 -179.1(4) . . . . ?
C28 N6 C24 C25 -0.3(6) . . . . ?
Ru N6 C24 C25 178.4(3) . . . . ?
C28 N6 C24 C23 -179.8(4) . . . . ?
Ru N6 C24 C23 -1.1(4) . . . . ?
N5 C23 C24 N6 -0.7(5) . . . . ?
C22 C23 C24 N6 177.8(4) . . . . ?
N5 C23 C24 C25 179.7(3) . . . . ?
C22 C23 C24 C25 -1.7(6) . . . . ?
N6 C24 C25 C26 -0.9(6) . . . . ?
C23 C24 C25 C26 178.5(4) . . . . ?
C24 C25 C26 C27 0.9(7) . . . . ?
C25 C26 C27 C28 0.2(8) . . . . ?
C24 N6 C28 C27 1.5(7) . . . . ?
Ru N6 C28 C27 -176.9(4) . . . . ?
C26 C27 C28 N6 -1.5(8) . . . . ?
