#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:43:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179344 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/41/4324156.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_4324156
loop_
_publ_author_name
'Nicole L. Fry'
'Brandon J. Heilman'
'Pradip K. Mascharak'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry,
University of California, Santa Cruz,
1156 High Street,
Santa Cruz, CA 95064
USA
;
_publ_contact_author_email       pradip@chemsitry.ucsc.edu
_publ_contact_author_fax         '+1 831 459 2935'
_publ_contact_author_name        'Pradip Mascharak'
_publ_contact_author_phone       '+1 831 459 4251'
_publ_section_title
;
 Dye-Tethered Ruthenium Nitrosyls Containing Planar Dicarboxamide
 Tetradentate N4 Ligands: Effects of In-Plane Ligand Twist on NO
 Photolability
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              317
_journal_page_last               324
_journal_paper_doi               10.1021/ic1019873
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C40 H26 N6 O8 Ru'
_chemical_formula_weight         819.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.414(12)
_cell_angle_beta                 91.102(11)
_cell_angle_gamma                97.487(12)
_cell_formula_units_Z            2
_cell_length_a                   8.765(10)
_cell_length_b                   11.534(13)
_cell_length_c                   16.827(18)
_cell_measurement_reflns_used    5473
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      54.593
_cell_measurement_theta_min      4.485
_cell_volume                     1681(3)
_computing_cell_refinement       'Bruker SAINT v7.34'
_computing_data_collection       'Bruker APEX-II v2.1-4'
_computing_data_reduction        'Bruker SAINT v7.34'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ω/2θ-scans
_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  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17855
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6743
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blade
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0355P)²+1.0524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                6182
_reflns_number_total             7562
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1019873_si_002_1.cif
_cod_data_source_block           OMeIQ1-Resf
_cod_database_code               4324156
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.03285(2) 0.394779(19) 0.197105(13) 0.02099(7) Uani 1 1 d . . .
N5 N -0.1174(3) 0.4784(2) 0.19503(13) 0.0258(5) Uani 1 1 d . . .
N2 N 0.1255(2) 0.43342(19) 0.09477(13) 0.0225(5) Uani 1 1 d . . .
N1 N -0.0848(2) 0.25957(19) 0.11805(13) 0.0232(5) Uani 1 1 d . . .
N3 N 0.1949(3) 0.51662(19) 0.24527(13) 0.0242(5) Uani 1 1 d . . .
N4 N 0.0023(2) 0.37772(19) 0.32099(13) 0.0221(5) Uani 1 1 d . . .
N6 N 0.5100(3) 0.2018(2) 0.47367(13) 0.0254(5) Uani 1 1 d . . .
O6 O 0.1817(2) 0.27548(16) 0.20285(11) 0.0244(4) Uani 1 1 d . . .
O1 O 0.1112(2) 0.39482(18) -0.04183(12) 0.0316(5) Uani 1 1 d . . .
O7 O 0.2108(2) 0.08144(17) 0.43949(11) 0.0261(4) Uani 1 1 d . . .
O4 O 0.5706(2) 0.82610(17) 0.15564(12) 0.0325(5) Uani 1 1 d . . .
O3 O 0.5197(2) 0.73558(17) 0.00315(12) 0.0332(5) Uani 1 1 d . . .
O2 O 0.3250(2) 0.59726(18) 0.36134(12) 0.0364(5) Uani 1 1 d . . .
O5 O -0.2276(3) 0.5248(2) 0.20134(13) 0.0409(5) Uani 1 1 d . . .
O8 O 0.2152(3) -0.0470(2) 0.69787(13) 0.0492(7) Uani 1 1 d . . .
C10 C 0.0716(3) 0.3731(2) 0.02582(16) 0.0226(6) Uani 1 1 d . . .
C16 C 0.2779(3) 0.5764(2) 0.18565(16) 0.0247(6) Uani 1 1 d . . .
C11 C 0.2411(3) 0.5324(2) 0.10550(16) 0.0231(6) Uani 1 1 d . . .
C33 C 0.2806(3) 0.1559(2) 0.38652(16) 0.0218(6) Uani 1 1 d . . .
C29 C 0.2604(3) 0.2545(2) 0.26725(16) 0.0234(6) Uani 1 1 d . . .
C32 C 0.4281(3) 0.2164(2) 0.40491(16) 0.0219(6) Uani 1 1 d . . .
C34 C 0.1983(3) 0.1711(2) 0.31820(16) 0.0233(6) Uani 1 1 d . . .
H34A H 0.1011 0.1258 0.3059 0.028 Uiso 1 1 calc R . .
C19 C 0.1395(3) 0.4144(2) 0.44803(16) 0.0228(6) Uani 1 1 d . . .
C26 C -0.1091(3) 0.3044(2) 0.35430(17) 0.0253(6) Uani 1 1 d . . .
H26A H -0.1919 0.2649 0.3213 0.030 Uiso 1 1 calc R . .
C12 C 0.3216(3) 0.5837(2) 0.04312(17) 0.0241(6) Uani 1 1 d . . .
H12A H 0.2990 0.5532 -0.0105 0.029 Uiso 1 1 calc R . .
C18 C 0.1187(3) 0.4372(2) 0.36646(16) 0.0230(6) Uani 1 1 d . . .
C17 C 0.2260(3) 0.5268(2) 0.32478(17) 0.0252(6) Uani 1 1 d . . .
C31 C 0.4904(3) 0.2960(2) 0.35160(16) 0.0251(6) Uani 1 1 d . . .
H31A H 0.5911 0.3368 0.3619 0.030 Uiso 1 1 calc R . .
C8 C -0.1166(3) 0.1835(2) -0.01948(17) 0.0274(6) Uani 1 1 d . . .
C37 C 0.4434(4) 0.0601(3) 0.65575(18) 0.0366(7) Uani 1 1 d . . .
H37A H 0.4970 0.0520 0.7042 0.044 Uiso 1 1 calc R . .
C40 C 0.2830(3) 0.0754(2) 0.51180(16) 0.0242(6) Uani 1 1 d . . .
C9 C -0.0490(3) 0.2689(2) 0.04144(16) 0.0230(6) Uani 1 1 d . . .
C14 C 0.4667(3) 0.7251(2) 0.13898(17) 0.0275(6) Uani 1 1 d . . .
C25 C -0.1058(3) 0.2859(2) 0.43300(17) 0.0279(6) Uani 1 1 d . . .
H25A H -0.1894 0.2397 0.4553 0.034 Uiso 1 1 calc R . .
C2 C -0.2519(4) 0.0816(3) 0.08590(19) 0.0346(7) Uani 1 1 d . . .
H2A H -0.3206 0.0183 0.1029 0.042 Uiso 1 1 calc R . .
C7 C -0.0892(3) 0.1887(3) -0.10212(18) 0.0323(7) Uani 1 1 d . . .
H7A H -0.0213 0.2520 -0.1198 0.039 Uiso 1 1 calc R . .
C35 C 0.4399(3) 0.1358(2) 0.52515(16) 0.0253(6) Uani 1 1 d . . .
C13 C 0.4352(3) 0.6798(2) 0.05999(17) 0.0275(6) Uani 1 1 d . . .
C30 C 0.4089(3) 0.3163(2) 0.28475(17) 0.0260(6) Uani 1 1 d . . .
H30A H 0.4524 0.3722 0.2501 0.031 Uiso 1 1 calc R . .
C24 C 0.0231(3) 0.3360(2) 0.48131(17) 0.0253(6) Uani 1 1 d . . .
C15 C 0.3906(3) 0.6735(2) 0.20089(17) 0.0276(6) Uani 1 1 d . . .
H15A H 0.4151 0.7041 0.2543 0.033 Uiso 1 1 calc R . .
C20 C 0.2735(3) 0.4584(3) 0.49607(17) 0.0302(7) Uani 1 1 d . . .
H20A H 0.3514 0.5125 0.4758 0.036 Uiso 1 1 calc R . .
C39 C 0.2081(4) 0.0148(2) 0.56738(17) 0.0302(7) Uani 1 1 d . . .
H39A H 0.1056 -0.0220 0.5567 0.036 Uiso 1 1 calc R . .
C21 C 0.2907(4) 0.4231(3) 0.57131(18) 0.0346(7) Uani 1 1 d . . .
H21A H 0.3825 0.4502 0.6018 0.041 Uiso 1 1 calc R . .
C36 C 0.5166(4) 0.1217(3) 0.60003(18) 0.0327(7) Uani 1 1 d . . .
H36A H 0.6202 0.1564 0.6099 0.039 Uiso 1 1 calc R . .
C3 C -0.2207(3) 0.0868(2) 0.00463(18) 0.0310(7) Uani 1 1 d . . .
C1 C -0.1839(3) 0.1669(3) 0.14025(18) 0.0302(7) Uani 1 1 d . . .
H1A H -0.2058 0.1621 0.1951 0.036 Uiso 1 1 calc R . .
C38 C 0.2836(4) 0.0051(3) 0.64420(18) 0.0351(7) Uani 1 1 d . . .
C23 C 0.0415(4) 0.3058(3) 0.56099(18) 0.0336(7) Uani 1 1 d . . .
H23A H -0.0384 0.2569 0.5842 0.040 Uiso 1 1 calc R . .
C27 C 0.5040(4) 0.6838(3) -0.07641(18) 0.0330(7) Uani 1 1 d . . .
H27A H 0.5701 0.7320 -0.1109 0.049 Uiso 1 1 calc R . .
H27B H 0.3965 0.6788 -0.0950 0.049 Uiso 1 1 calc R . .
H27C H 0.5345 0.6049 -0.0782 0.049 Uiso 1 1 calc R . .
C22 C 0.1735(4) 0.3470(3) 0.60409(18) 0.0365(7) Uani 1 1 d . . .
H22A H 0.1866 0.3242 0.6566 0.044 Uiso 1 1 calc R . .
C4 C -0.2902(4) -0.0004(3) -0.0534(2) 0.0422(8) Uani 1 1 d . . .
H4A H -0.3582 -0.0650 -0.0375 0.051 Uiso 1 1 calc R . .
C6 C -0.1598(4) 0.1031(3) -0.1567(2) 0.0427(8) Uani 1 1 d . . .
H6B H -0.1409 0.1080 -0.2118 0.051 Uiso 1 1 calc R . .
C5 C -0.2600(4) 0.0077(3) -0.1319(2) 0.0495(9) Uani 1 1 d . . .
H5A H -0.3068 -0.0514 -0.1704 0.059 Uiso 1 1 calc R . .
C28 C 0.7228(4) 0.8025(3) 0.1656(3) 0.0538(10) Uani 1 1 d . . .
H28D H 0.7911 0.8764 0.1773 0.081 Uiso 1 1 calc R . .
H28A H 0.7544 0.7618 0.1165 0.081 Uiso 1 1 calc R . .
H28B H 0.7289 0.7527 0.2099 0.081 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'
O O 0.0106 0.0060 '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 Ru1 N2 98.72(11) . . ?
N5 Ru1 N3 98.67(13) . . ?
N2 Ru1 N3 84.92(11) . . ?
N5 Ru1 O6 170.71(9) . . ?
N2 Ru1 O6 87.06(9) . . ?
N3 Ru1 O6 89.05(12) . . ?
N5 Ru1 N1 92.77(12) . . ?
N2 Ru1 N1 78.84(11) . . ?
N3 Ru1 N1 161.39(9) . . ?
O6 Ru1 N1 81.15(11) . . ?
N5 Ru1 N4 90.19(10) . . ?
N2 Ru1 N4 162.05(9) . . ?
N3 Ru1 N4 78.32(9) . . ?
O6 Ru1 N4 86.29(8) . . ?
N1 Ru1 N4 116.47(10) . . ?
O5 N5 Ru1 170.6(2) . . ?
C10 N2 C11 128.1(2) . . ?
C10 N2 Ru1 120.56(19) . . ?
C11 N2 Ru1 111.23(17) . . ?
C9 N1 C1 121.1(2) . . ?
C9 N1 Ru1 113.71(17) . . ?
C1 N1 Ru1 125.2(2) . . ?
C17 N3 C16 127.7(2) . . ?
C17 N3 Ru1 120.84(18) . . ?
C16 N3 Ru1 111.09(18) . . ?
C18 N4 C26 120.3(2) . . ?
C18 N4 Ru1 112.65(18) . . ?
C26 N4 Ru1 126.54(18) . . ?
C35 N6 C32 117.3(2) . . ?
C29 O6 Ru1 126.33(17) . . ?
C40 O7 C33 118.7(2) . . ?
C14 O4 C28 112.8(2) . . ?
C13 O3 C27 117.7(2) . . ?
O1 C10 N2 126.5(2) . . ?
O1 C10 C9 122.4(2) . . ?
N2 C10 C9 111.1(2) . . ?
C15 C16 N3 124.6(3) . . ?
C15 C16 C11 119.2(2) . . ?
N3 C16 C11 116.2(2) . . ?
C12 C11 C16 119.9(2) . . ?
C12 C11 N2 124.2(2) . . ?
C16 C11 N2 115.9(2) . . ?
C34 C33 O7 117.8(2) . . ?
C34 C33 C32 122.4(2) . . ?
O7 C33 C32 119.7(2) . . ?
O6 C29 C34 120.7(2) . . ?
O6 C29 C30 119.9(2) . . ?
C34 C29 C30 119.4(2) . . ?
N6 C32 C31 120.0(2) . . ?
N6 C32 C33 122.4(2) . . ?
C31 C32 C33 117.6(2) . . ?
C33 C34 C29 118.9(2) . . ?
C24 C19 C20 118.2(3) . . ?
C24 C19 C18 117.4(2) . . ?
C20 C19 C18 124.2(2) . . ?
C25 C26 N4 122.3(3) . . ?
C13 C12 C11 119.8(3) . . ?
N4 C18 C19 121.0(2) . . ?
N4 C18 C17 115.6(2) . . ?
C19 C18 C17 123.4(2) . . ?
O2 C17 N3 126.9(3) . . ?
O2 C17 C18 122.4(3) . . ?
N3 C17 C18 110.8(2) . . ?
C30 C31 C32 121.3(3) . . ?
C7 C8 C9 124.5(3) . . ?
C7 C8 C3 118.0(3) . . ?
C9 C8 C3 117.6(3) . . ?
C36 C37 C38 122.1(3) . . ?
C39 C40 O7 119.2(3) . . ?
C39 C40 C35 122.5(3) . . ?
O7 C40 C35 118.3(2) . . ?
N1 C9 C8 120.8(2) . . ?
N1 C9 C10 115.4(2) . . ?
C8 C9 C10 123.7(2) . . ?
C15 C14 O4 119.1(3) . . ?
C15 C14 C13 120.7(3) . . ?
O4 C14 C13 120.1(2) . . ?
C26 C25 C24 119.4(3) . . ?
C1 C2 C3 120.1(3) . . ?
C6 C7 C8 120.6(3) . . ?
N6 C35 C36 120.0(3) . . ?
N6 C35 C40 123.0(3) . . ?
C36 C35 C40 117.0(3) . . ?
O3 C13 C12 124.0(3) . . ?
O3 C13 C14 116.2(2) . . ?
C12 C13 C14 119.8(3) . . ?
C31 C30 C29 120.3(3) . . ?
C25 C24 C23 121.2(3) . . ?
C25 C24 C19 119.0(3) . . ?
C23 C24 C19 119.8(3) . . ?
C14 C15 C16 120.5(3) . . ?
C21 C20 C19 120.4(3) . . ?
C40 C39 C38 120.2(3) . . ?
C20 C21 C22 120.8(3) . . ?
C37 C36 C35 120.9(3) . . ?
C2 C3 C4 121.4(3) . . ?
C2 C3 C8 118.8(3) . . ?
C4 C3 C8 119.8(3) . . ?
C2 C1 N1 121.7(3) . . ?
O8 C38 C39 121.7(3) . . ?
O8 C38 C37 121.2(3) . . ?
C39 C38 C37 117.1(3) . . ?
C22 C23 C24 120.1(3) . . ?
C23 C22 C21 120.5(3) . . ?
C5 C4 C3 120.2(3) . . ?
C7 C6 C5 120.8(3) . . ?
C4 C5 C6 120.7(3) . . ?
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 N5 1.732(3) . ?
Ru1 N2 1.975(3) . ?
Ru1 N3 1.977(3) . ?
Ru1 O6 2.022(2) . ?
Ru1 N1 2.115(3) . ?
Ru1 N4 2.128(3) . ?
N5 O5 1.167(3) . ?
N2 C10 1.350(4) . ?
N2 C11 1.423(3) . ?
N1 C9 1.342(4) . ?
N1 C1 1.366(3) . ?
N3 C17 1.353(4) . ?
N3 C16 1.420(3) . ?
N4 C18 1.343(3) . ?
N4 C26 1.364(3) . ?
N6 C35 1.306(4) . ?
N6 C32 1.383(4) . ?
O6 C29 1.328(3) . ?
O1 C10 1.231(3) . ?
O7 C40 1.371(3) . ?
O7 C33 1.382(3) . ?
O4 C14 1.388(3) . ?
O4 C28 1.405(4) . ?
O3 C13 1.369(3) . ?
O3 C27 1.420(4) . ?
O2 C17 1.229(3) . ?
O8 C38 1.243(4) . ?
C10 C9 1.536(4) . ?
C16 C15 1.397(4) . ?
C16 C11 1.420(4) . ?
C11 C12 1.401(4) . ?
C33 C34 1.380(4) . ?
C33 C32 1.403(4) . ?
C29 C34 1.402(4) . ?
C29 C30 1.414(4) . ?
C32 C31 1.401(4) . ?
C19 C24 1.426(4) . ?
C19 C20 1.427(4) . ?
C19 C18 1.430(4) . ?
C26 C25 1.358(4) . ?
C12 C13 1.398(4) . ?
C18 C17 1.526(4) . ?
C31 C30 1.372(4) . ?
C8 C7 1.420(4) . ?
C8 C9 1.428(4) . ?
C8 C3 1.435(4) . ?
C37 C36 1.342(4) . ?
C37 C38 1.463(5) . ?
C40 C39 1.342(4) . ?
C40 C35 1.463(4) . ?
C14 C15 1.380(4) . ?
C14 C13 1.399(4) . ?
C25 C24 1.412(4) . ?
C2 C1 1.360(4) . ?
C2 C3 1.404(4) . ?
C7 C6 1.371(4) . ?
C35 C36 1.447(4) . ?
C24 C23 1.422(4) . ?
C20 C21 1.371(4) . ?
C39 C38 1.459(4) . ?
C21 C22 1.411(4) . ?
C3 C4 1.416(4) . ?
C23 C22 1.365(4) . ?
C4 C5 1.360(5) . ?
C6 C5 1.410(5) . ?
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
N2 Ru1 N5 O5 160.7(13) . . . . ?
N3 Ru1 N5 O5 -113.2(13) . . . . ?
O6 Ru1 N5 O5 32.7(17) . . . . ?
N1 Ru1 N5 O5 81.6(14) . . . . ?
N4 Ru1 N5 O5 -35.0(14) . . . . ?
N5 Ru1 N2 C10 -85.2(2) . . . . ?
N3 Ru1 N2 C10 176.8(2) . . . . ?
O6 Ru1 N2 C10 87.5(2) . . . . ?
N1 Ru1 N2 C10 5.9(2) . . . . ?
N4 Ru1 N2 C10 155.8(2) . . . . ?
N5 Ru1 N2 C11 91.0(2) . . . . ?
N3 Ru1 N2 C11 -6.97(18) . . . . ?
O6 Ru1 N2 C11 -96.3(2) . . . . ?
N1 Ru1 N2 C11 -177.83(19) . . . . ?
N4 Ru1 N2 C11 -27.9(4) . . . . ?
N5 Ru1 N1 C9 94.8(2) . . . . ?
N2 Ru1 N1 C9 -3.56(19) . . . . ?
N3 Ru1 N1 C9 -33.3(4) . . . . ?
O6 Ru1 N1 C9 -92.3(2) . . . . ?
N4 Ru1 N1 C9 -173.62(17) . . . . ?
N5 Ru1 N1 C1 -87.9(2) . . . . ?
N2 Ru1 N1 C1 173.7(2) . . . . ?
N3 Ru1 N1 C1 144.0(3) . . . . ?
O6 Ru1 N1 C1 85.0(2) . . . . ?
N4 Ru1 N1 C1 3.7(3) . . . . ?
N5 Ru1 N3 C17 95.5(2) . . . . ?
N2 Ru1 N3 C17 -166.5(2) . . . . ?
O6 Ru1 N3 C17 -79.3(2) . . . . ?
N1 Ru1 N3 C17 -137.3(3) . . . . ?
N4 Ru1 N3 C17 7.1(2) . . . . ?
N5 Ru1 N3 C16 -91.15(19) . . . . ?
N2 Ru1 N3 C16 6.92(18) . . . . ?
O6 Ru1 N3 C16 94.05(19) . . . . ?
N1 Ru1 N3 C16 36.1(4) . . . . ?
N4 Ru1 N3 C16 -179.54(19) . . . . ?
N5 Ru1 N4 C18 -110.5(2) . . . . ?
N2 Ru1 N4 C18 9.7(4) . . . . ?
N3 Ru1 N4 C18 -11.66(18) . . . . ?
O6 Ru1 N4 C18 78.1(2) . . . . ?
N1 Ru1 N4 C18 156.34(18) . . . . ?
N5 Ru1 N4 C26 77.8(2) . . . . ?
N2 Ru1 N4 C26 -162.1(3) . . . . ?
N3 Ru1 N4 C26 176.6(2) . . . . ?
O6 Ru1 N4 C26 -93.6(2) . . . . ?
N1 Ru1 N4 C26 -15.4(2) . . . . ?
N5 Ru1 O6 C29 -93.1(6) . . . . ?
N2 Ru1 O6 C29 138.1(2) . . . . ?
N3 Ru1 O6 C29 53.2(2) . . . . ?
N1 Ru1 O6 C29 -142.7(2) . . . . ?
N4 Ru1 O6 C29 -25.2(2) . . . . ?
C11 N2 C10 O1 -1.8(5) . . . . ?
Ru1 N2 C10 O1 173.8(2) . . . . ?
C11 N2 C10 C9 177.7(2) . . . . ?
Ru1 N2 C10 C9 -6.7(3) . . . . ?
C17 N3 C16 C15 -12.8(5) . . . . ?
Ru1 N3 C16 C15 174.4(2) . . . . ?
C17 N3 C16 C11 167.2(3) . . . . ?
Ru1 N3 C16 C11 -5.6(3) . . . . ?
C15 C16 C11 C12 2.3(4) . . . . ?
N3 C16 C11 C12 -177.7(2) . . . . ?
C15 C16 C11 N2 179.9(2) . . . . ?
N3 C16 C11 N2 -0.1(4) . . . . ?
C10 N2 C11 C12 -0.8(4) . . . . ?
Ru1 N2 C11 C12 -176.7(2) . . . . ?
C10 N2 C11 C16 -178.3(3) . . . . ?
Ru1 N2 C11 C16 5.8(3) . . . . ?
C40 O7 C33 C34 -172.6(2) . . . . ?
C40 O7 C33 C32 4.9(4) . . . . ?
Ru1 O6 C29 C34 89.5(3) . . . . ?
Ru1 O6 C29 C30 -90.8(3) . . . . ?
C35 N6 C32 C31 173.0(3) . . . . ?
C35 N6 C32 C33 -5.4(4) . . . . ?
C34 C33 C32 N6 179.5(3) . . . . ?
O7 C33 C32 N6 2.1(4) . . . . ?
C34 C33 C32 C31 1.0(4) . . . . ?
O7 C33 C32 C31 -176.4(2) . . . . ?
O7 C33 C34 C29 174.0(2) . . . . ?
C32 C33 C34 C29 -3.5(4) . . . . ?
O6 C29 C34 C33 -176.9(2) . . . . ?
C30 C29 C34 C33 3.4(4) . . . . ?
C18 N4 C26 C25 -1.8(4) . . . . ?
Ru1 N4 C26 C25 169.4(2) . . . . ?
C16 C11 C12 C13 -1.6(4) . . . . ?
N2 C11 C12 C13 -179.0(3) . . . . ?
C26 N4 C18 C19 7.9(4) . . . . ?
Ru1 N4 C18 C19 -164.4(2) . . . . ?
C26 N4 C18 C17 -173.3(2) . . . . ?
Ru1 N4 C18 C17 14.4(3) . . . . ?
C24 C19 C18 N4 -6.7(4) . . . . ?
C20 C19 C18 N4 168.7(3) . . . . ?
C24 C19 C18 C17 174.6(2) . . . . ?
C20 C19 C18 C17 -10.0(4) . . . . ?
C16 N3 C17 O2 6.5(5) . . . . ?
Ru1 N3 C17 O2 178.7(2) . . . . ?
C16 N3 C17 C18 -173.8(2) . . . . ?
Ru1 N3 C17 C18 -1.6(3) . . . . ?
N4 C18 C17 O2 170.7(3) . . . . ?
C19 C18 C17 O2 -10.5(4) . . . . ?
N4 C18 C17 N3 -9.0(3) . . . . ?
C19 C18 C17 N3 169.8(2) . . . . ?
N6 C32 C31 C30 -177.0(3) . . . . ?
C33 C32 C31 C30 1.5(4) . . . . ?
C33 O7 C40 C39 171.9(3) . . . . ?
C33 O7 C40 C35 -8.2(4) . . . . ?
C1 N1 C9 C8 1.6(4) . . . . ?
Ru1 N1 C9 C8 179.0(2) . . . . ?
C1 N1 C9 C10 -176.2(2) . . . . ?
Ru1 N1 C9 C10 1.2(3) . . . . ?
C7 C8 C9 N1 177.8(3) . . . . ?
C3 C8 C9 N1 -1.4(4) . . . . ?
C7 C8 C9 C10 -4.5(4) . . . . ?
C3 C8 C9 C10 176.2(3) . . . . ?
O1 C10 C9 N1 -177.3(3) . . . . ?
N2 C10 C9 N1 3.2(3) . . . . ?
O1 C10 C9 C8 5.0(4) . . . . ?
N2 C10 C9 C8 -174.5(3) . . . . ?
C28 O4 C14 C15 93.8(3) . . . . ?
C28 O4 C14 C13 -89.0(4) . . . . ?
N4 C26 C25 C24 -5.4(4) . . . . ?
C9 C8 C7 C6 -179.7(3) . . . . ?
C3 C8 C7 C6 -0.4(4) . . . . ?
C32 N6 C35 C36 -176.9(3) . . . . ?
C32 N6 C35 C40 1.8(4) . . . . ?
C39 C40 C35 N6 -175.1(3) . . . . ?
O7 C40 C35 N6 5.0(4) . . . . ?
C39 C40 C35 C36 3.7(4) . . . . ?
O7 C40 C35 C36 -176.2(2) . . . . ?
C27 O3 C13 C12 -8.0(4) . . . . ?
C27 O3 C13 C14 172.7(3) . . . . ?
C11 C12 C13 O3 180.0(3) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C15 C14 C13 O3 -178.4(3) . . . . ?
O4 C14 C13 O3 4.5(4) . . . . ?
C15 C14 C13 C12 2.3(4) . . . . ?
O4 C14 C13 C12 -174.9(3) . . . . ?
C32 C31 C30 C29 -1.6(4) . . . . ?
O6 C29 C30 C31 179.3(3) . . . . ?
C34 C29 C30 C31 -0.9(4) . . . . ?
C26 C25 C24 C23 -171.1(3) . . . . ?
C26 C25 C24 C19 6.3(4) . . . . ?
C20 C19 C24 C25 -176.1(3) . . . . ?
C18 C19 C24 C25 -0.4(4) . . . . ?
C20 C19 C24 C23 1.3(4) . . . . ?
C18 C19 C24 C23 177.0(3) . . . . ?
O4 C14 C15 C16 175.7(3) . . . . ?
C13 C14 C15 C16 -1.5(5) . . . . ?
N3 C16 C15 C14 179.2(3) . . . . ?
C11 C16 C15 C14 -0.8(4) . . . . ?
C24 C19 C20 C21 1.8(4) . . . . ?
C18 C19 C20 C21 -173.6(3) . . . . ?
O7 C40 C39 C38 178.8(3) . . . . ?
C35 C40 C39 C38 -1.1(4) . . . . ?
C19 C20 C21 C22 -2.9(5) . . . . ?
C38 C37 C36 C35 -0.4(5) . . . . ?
N6 C35 C36 C37 175.9(3) . . . . ?
C40 C35 C36 C37 -2.9(4) . . . . ?
C1 C2 C3 C4 -179.7(3) . . . . ?
C1 C2 C3 C8 -0.1(5) . . . . ?
C7 C8 C3 C2 -178.6(3) . . . . ?
C9 C8 C3 C2 0.7(4) . . . . ?
C7 C8 C3 C4 1.0(4) . . . . ?
C9 C8 C3 C4 -179.7(3) . . . . ?
C3 C2 C1 N1 0.2(5) . . . . ?
C9 N1 C1 C2 -1.0(4) . . . . ?
Ru1 N1 C1 C2 -178.1(2) . . . . ?
C40 C39 C38 O8 177.4(3) . . . . ?
C40 C39 C38 C37 -2.2(4) . . . . ?
C36 C37 C38 O8 -176.6(3) . . . . ?
C36 C37 C38 C39 3.0(5) . . . . ?
C25 C24 C23 C22 174.0(3) . . . . ?
C19 C24 C23 C22 -3.3(4) . . . . ?
C24 C23 C22 C21 2.3(5) . . . . ?
C20 C21 C22 C23 0.9(5) . . . . ?
C2 C3 C4 C5 178.9(3) . . . . ?
C8 C3 C4 C5 -0.7(5) . . . . ?
C8 C7 C6 C5 -0.5(5) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C7 C6 C5 C4 0.9(6) . . . . ?
