#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:14:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179052 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/14/4301445.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_4301445
loop_
_publ_author_name
'Genevieve M. Halpenny'
'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
;
Accelerated Photorelease of NO from {Ru-NO}6 Nitrosyls Containing
Carboxamido-N and Carboxylato-O Donors: Syntheses, Structures, and
Photochemistry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1490
_journal_page_last               1497
_journal_paper_doi               10.1021/ic801748t
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C28 H22 N5 O4 Ru, B F4'
_chemical_formula_sum            'C28 H22 B F4 N5 O4 Ru'
_chemical_formula_weight         680.39
_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                98.244(3)
_cell_angle_beta                 99.337(3)
_cell_angle_gamma                101.954(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3221(17)
_cell_length_b                   12.982(3)
_cell_length_c                   15.497(4)
_cell_measurement_reflns_used    3408
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      23.58
_cell_measurement_theta_min      2.30
_cell_volume                     1397.9(6)
_computing_cell_refinement       'Bruker SAINT v7.34'
_computing_data_collection       'Bruker APEX-II v2.1'
_computing_data_reduction        'Bruker SAINT v7.34'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12573
_diffrn_reflns_theta_full        26.58
_diffrn_reflns_theta_max         26.58
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.9631
_exptl_absorpt_correction_T_min  0.9395
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Sheldrick, 2006'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         5680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0428
_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)+(0.0478P)²+0.3285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0995
_reflns_number_gt                4360
_reflns_number_total             5680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801748t_si_002_1.cif
_cod_data_source_block           xsc07024
_cod_database_code               4301445
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 0.45290(4) 0.18372(2) 0.677784(19) 0.02978(11) Uani 1 1 d . . .
O1 O 0.2760(4) 0.0005(2) 0.43060(18) 0.0554(9) Uani 1 1 d . . .
O2 O 0.2222(3) 0.23758(19) 0.63888(15) 0.0326(6) Uani 1 1 d . . .
O3 O -0.0183(4) 0.2956(2) 0.68325(18) 0.0456(7) Uani 1 1 d . . .
O4 O 0.7654(4) 0.0908(2) 0.73927(17) 0.0525(8) Uani 1 1 d . . .
N1 N 0.2599(4) 0.0311(2) 0.6604(2) 0.0390(8) Uani 1 1 d . . .
N2 N 0.4294(5) 0.1374(3) 0.54846(19) 0.0378(8) Uani 1 1 d . . .
N3 N 0.6092(4) 0.3257(3) 0.6535(2) 0.0346(8) Uani 1 1 d . . .
H3N1 H 0.573(5) 0.385(3) 0.677(2) 0.042 Uiso 1 1 d . . .
H3N2 H 0.718(6) 0.335(3) 0.682(3) 0.042 Uiso 1 1 d . . .
N4 N 0.4138(4) 0.2667(2) 0.80319(18) 0.0295(7) Uani 1 1 d . . .
N5 N 0.6452(4) 0.1304(2) 0.71242(19) 0.0361(8) Uani 1 1 d . . .
C1 C 0.1752(6) -0.0187(3) 0.7215(3) 0.0442(10) Uani 1 1 d . . .
C2 C 0.2240(7) 0.0244(4) 0.8115(3) 0.0568(12) Uani 1 1 d . . .
H2A H 0.3206 0.0885 0.8323 0.068 Uiso 1 1 calc R . .
C3 C 0.1342(8) -0.0246(4) 0.8707(4) 0.0755(16) Uani 1 1 d . . .
H3A H 0.1686 0.0062 0.9321 0.091 Uiso 1 1 calc R . .
C4 C -0.0084(8) -0.1200(4) 0.8419(4) 0.0755(16) Uani 1 1 d . . .
H4A H -0.0731 -0.1522 0.8832 0.091 Uiso 1 1 calc R . .
C5 C -0.0521(7) -0.1652(4) 0.7552(4) 0.0647(14) Uani 1 1 d . . .
H5A H -0.1452 -0.2310 0.7363 0.078 Uiso 1 1 calc R . .
C6 C 0.0363(6) -0.1175(3) 0.6916(3) 0.0529(12) Uani 1 1 d . . .
C7 C 0.0003(6) -0.1646(3) 0.6023(4) 0.0555(13) Uani 1 1 d . . .
H7A H -0.0885 -0.2318 0.5819 0.067 Uiso 1 1 calc R . .
C8 C 0.0894(6) -0.1162(3) 0.5443(3) 0.0507(12) Uani 1 1 d . . .
H8A H 0.0650 -0.1491 0.4834 0.061 Uiso 1 1 calc R . .
C9 C 0.2201(6) -0.0158(3) 0.5753(3) 0.0415(10) Uani 1 1 d . . .
C10 C 0.3120(6) 0.0410(3) 0.5103(3) 0.0429(11) Uani 1 1 d . . .
C11 C 0.5142(5) 0.2168(3) 0.5044(2) 0.0397(10) Uani 1 1 d . . .
C12 C 0.5118(6) 0.2041(4) 0.4129(3) 0.0494(12) Uani 1 1 d . . .
H12A H 0.4502 0.1374 0.3751 0.059 Uiso 1 1 calc R . .
C13 C 0.6003(6) 0.2900(4) 0.3771(3) 0.0539(12) Uani 1 1 d . . .
C14 C 0.6870(6) 0.3893(5) 0.4309(3) 0.0595(13) Uani 1 1 d . . .
C15 C 0.6873(6) 0.4005(4) 0.5218(3) 0.0492(11) Uani 1 1 d . . .
H15A H 0.7453 0.4676 0.5596 0.059 Uiso 1 1 calc R . .
C16 C 0.6040(5) 0.3150(3) 0.5574(2) 0.0371(9) Uani 1 1 d . . .
C17 C 0.5980(8) 0.2711(5) 0.2773(3) 0.0754(17) Uani 1 1 d . . .
H17A H 0.7289 0.2874 0.2674 0.113 Uiso 1 1 calc R . .
H17B H 0.5268 0.3177 0.2491 0.113 Uiso 1 1 calc R . .
H17C H 0.5366 0.1960 0.2513 0.113 Uiso 1 1 calc R . .
C18 C 0.7804(7) 0.4819(5) 0.3934(4) 0.0793(17) Uani 1 1 d . . .
H18A H 0.6886 0.4954 0.3453 0.119 Uiso 1 1 calc R . .
H18B H 0.8895 0.4653 0.3699 0.119 Uiso 1 1 calc R . .
H18C H 0.8241 0.5458 0.4403 0.119 Uiso 1 1 calc R . .
C19 C 0.2527(5) 0.3004(3) 0.7926(2) 0.0319(8) Uani 1 1 d . . .
C20 C 0.1883(6) 0.3534(3) 0.8616(3) 0.0406(9) Uani 1 1 d . . .
H20A H 0.0724 0.3757 0.8504 0.049 Uiso 1 1 calc R . .
C21 C 0.2934(6) 0.3728(4) 0.9451(3) 0.0483(11) Uani 1 1 d . . .
H21A H 0.2511 0.4090 0.9930 0.058 Uiso 1 1 calc R . .
C22 C 0.4650(6) 0.3395(3) 0.9612(2) 0.0378(9) Uani 1 1 d . . .
C23 C 0.5788(6) 0.3563(4) 1.0473(2) 0.0483(11) Uani 1 1 d . . .
H23A H 0.5373 0.3893 1.0969 0.058 Uiso 1 1 calc R . .
C24 C 0.7450(6) 0.3262(3) 1.0600(3) 0.0479(11) Uani 1 1 d . . .
H24A H 0.8181 0.3362 1.1184 0.058 Uiso 1 1 calc R . .
C25 C 0.8100(6) 0.2801(4) 0.9872(3) 0.0498(11) Uani 1 1 d . . .
H25A H 0.9301 0.2620 0.9963 0.060 Uiso 1 1 calc R . .
C26 C 0.7026(6) 0.2607(3) 0.9031(3) 0.0439(10) Uani 1 1 d . . .
H26A H 0.7483 0.2284 0.8546 0.053 Uiso 1 1 calc R . .
C27 C 0.5259(5) 0.2877(3) 0.8877(2) 0.0324(8) Uani 1 1 d . . .
C28 C 0.1389(5) 0.2766(3) 0.6993(2) 0.0335(8) Uani 1 1 d . . .
B1 B 0.7644(7) 0.5504(4) 0.8025(4) 0.0489(13) Uani 1 1 d . . .
F1 F 0.7965(3) 0.64610(18) 0.85891(15) 0.0507(6) Uani 1 1 d . . .
F2 F 0.5703(3) 0.50222(19) 0.78068(18) 0.0619(7) Uani 1 1 d . . .
F3 F 0.8485(5) 0.4813(2) 0.8411(3) 0.1279(17) Uani 1 1 d . . .
F4 F 0.8292(6) 0.5669(3) 0.7276(2) 0.1295(17) Uani 1 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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 97.21(12) . . ?
N5 Ru1 O2 176.79(13) . . ?
N2 Ru1 O2 83.07(11) . . ?
N5 Ru1 N3 96.90(14) . . ?
N2 Ru1 N3 82.78(13) . . ?
O2 Ru1 N3 86.31(11) . . ?
N5 Ru1 N1 91.18(14) . . ?
N2 Ru1 N1 80.88(14) . . ?
O2 Ru1 N1 85.70(11) . . ?
N3 Ru1 N1 162.55(12) . . ?
N5 Ru1 N4 101.78(12) . . ?
N2 Ru1 N4 160.53(11) . . ?
O2 Ru1 N4 78.21(10) . . ?
N3 Ru1 N4 90.67(12) . . ?
N1 Ru1 N4 102.82(12) . . ?
C28 O2 Ru1 118.4(2) . . ?
C9 N1 C1 120.1(3) . . ?
C9 N1 Ru1 109.8(3) . . ?
C1 N1 Ru1 130.0(3) . . ?
C10 N2 C11 126.9(3) . . ?
C10 N2 Ru1 117.3(3) . . ?
C11 N2 Ru1 115.0(2) . . ?
C16 N3 Ru1 108.5(3) . . ?
C16 N3 H3N1 113(2) . . ?
Ru1 N3 H3N1 114(2) . . ?
C16 N3 H3N2 112(3) . . ?
Ru1 N3 H3N2 107(3) . . ?
H3N1 N3 H3N2 103(4) . . ?
C19 N4 C27 118.3(3) . . ?
C19 N4 Ru1 111.1(2) . . ?
C27 N4 Ru1 130.6(2) . . ?
O4 N5 Ru1 175.0(3) . . ?
N1 C1 C2 121.5(4) . . ?
N1 C1 C6 119.3(4) . . ?
C2 C1 C6 119.2(4) . . ?
C3 C2 C1 120.5(5) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C2 C3 C4 121.0(5) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C4 C5 C6 121.8(5) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C7 C6 C5 123.1(4) . . ?
C7 C6 C1 118.7(5) . . ?
C5 C6 C1 118.1(4) . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C7 C8 C9 119.0(4) . . ?
C7 C8 H8A 120.5 . . ?
C9 C8 H8A 120.5 . . ?
N1 C9 C8 121.8(4) . . ?
N1 C9 C10 118.9(4) . . ?
C8 C9 C10 119.3(4) . . ?
O1 C10 N2 126.3(4) . . ?
O1 C10 C9 120.6(4) . . ?
N2 C10 C9 113.1(3) . . ?
C16 C11 C12 118.6(4) . . ?
C16 C11 N2 115.9(3) . . ?
C12 C11 N2 125.5(4) . . ?
C11 C12 C13 119.9(4) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 C17 121.2(5) . . ?
C12 C13 C17 117.8(5) . . ?
C13 C14 C15 118.3(5) . . ?
C13 C14 C18 121.5(4) . . ?
C15 C14 C18 120.2(5) . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C11 C16 C15 121.6(4) . . ?
C11 C16 N3 117.6(4) . . ?
C15 C16 N3 120.8(4) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C20 123.9(3) . . ?
N4 C19 C28 115.8(3) . . ?
C20 C19 C28 120.3(3) . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20A 120.6 . . ?
C19 C20 H20A 120.6 . . ?
C20 C21 C22 120.3(4) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C21 C22 C23 122.6(4) . . ?
C21 C22 C27 118.3(3) . . ?
C23 C22 C27 119.1(3) . . ?
C24 C23 C22 121.0(4) . . ?
C24 C23 H23A 119.5 . . ?
C22 C23 H23A 119.5 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C26 C25 C24 120.8(4) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C25 C26 C27 120.8(4) . . ?
C25 C26 H26A 119.6 . . ?
C27 C26 H26A 119.6 . . ?
N4 C27 C26 121.5(3) . . ?
N4 C27 C22 120.3(3) . . ?
C26 C27 C22 118.2(3) . . ?
O3 C28 O2 123.8(3) . . ?
O3 C28 C19 121.2(3) . . ?
O2 C28 C19 115.0(3) . . ?
F3 B1 F4 110.3(5) . . ?
F3 B1 F1 111.3(4) . . ?
F4 B1 F1 109.4(4) . . ?
F3 B1 F2 106.0(4) . . ?
F4 B1 F2 109.5(4) . . ?
F1 B1 F2 110.2(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
Ru1 N5 1.737(3) . ?
Ru1 N2 1.977(3) . ?
Ru1 O2 1.997(2) . ?
Ru1 N3 2.077(4) . ?
Ru1 N1 2.135(3) . ?
Ru1 N4 2.174(3) . ?
O1 C10 1.234(4) . ?
O2 C28 1.298(4) . ?
O3 C28 1.220(4) . ?
O4 N5 1.158(3) . ?
N1 C9 1.329(5) . ?
N1 C1 1.378(5) . ?
N2 C10 1.353(5) . ?
N2 C11 1.409(5) . ?
N3 C16 1.470(5) . ?
N3 H3N1 0.91(4) . ?
N3 H3N2 0.82(4) . ?
N4 C19 1.334(4) . ?
N4 C27 1.386(4) . ?
C1 C2 1.385(6) . ?
C1 C6 1.425(6) . ?
C2 C3 1.366(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.406(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.344(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.411(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.390(6) . ?
C7 C8 1.345(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.414(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.496(6) . ?
C11 C16 1.382(6) . ?
C11 C12 1.401(5) . ?
C12 C13 1.402(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.393(7) . ?
C13 C17 1.528(6) . ?
C14 C15 1.395(6) . ?
C14 C18 1.497(7) . ?
C15 C16 1.383(6) . ?
C15 H15A 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.388(5) . ?
C19 C28 1.501(5) . ?
C20 C21 1.354(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.408(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.415(5) . ?
C22 C27 1.420(5) . ?
C23 C24 1.347(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.399(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.368(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.402(5) . ?
C26 H26A 0.9500 . ?
B1 F3 1.345(6) . ?
B1 F4 1.352(6) . ?
B1 F1 1.365(5) . ?
B1 F2 1.393(6) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3N1 F2 0.91(4) 2.06(4) 2.894(4) 152(3) .
N3 H3N1 F4 0.91(4) 2.62(4) 3.162(5) 119(3) .
N3 H3N2 O3 0.82(4) 2.10(4) 2.809(4) 145(4) 1_655
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 Ru1 O2 C28 79(2) . . . . ?
N2 Ru1 O2 C28 174.2(3) . . . . ?
N3 Ru1 O2 C28 -102.6(3) . . . . ?
N1 Ru1 O2 C28 92.9(3) . . . . ?
N4 Ru1 O2 C28 -11.2(3) . . . . ?
N5 Ru1 N1 C9 -98.0(2) . . . . ?
N2 Ru1 N1 C9 -0.9(2) . . . . ?
O2 Ru1 N1 C9 82.8(2) . . . . ?
N3 Ru1 N1 C9 19.8(5) . . . . ?
N4 Ru1 N1 C9 159.6(2) . . . . ?
N5 Ru1 N1 C1 83.9(3) . . . . ?
N2 Ru1 N1 C1 -179.0(3) . . . . ?
O2 Ru1 N1 C1 -95.3(3) . . . . ?
N3 Ru1 N1 C1 -158.3(4) . . . . ?
N4 Ru1 N1 C1 -18.5(3) . . . . ?
N5 Ru1 N2 C10 91.0(3) . . . . ?
O2 Ru1 N2 C10 -85.8(3) . . . . ?
N3 Ru1 N2 C10 -172.9(3) . . . . ?
N1 Ru1 N2 C10 1.0(2) . . . . ?
N4 Ru1 N2 C10 -101.7(4) . . . . ?
N5 Ru1 N2 C11 -98.7(3) . . . . ?
O2 Ru1 N2 C11 84.6(2) . . . . ?
N3 Ru1 N2 C11 -2.6(2) . . . . ?
N1 Ru1 N2 C11 171.3(2) . . . . ?
N4 Ru1 N2 C11 68.6(5) . . . . ?
N5 Ru1 N3 C16 100.0(2) . . . . ?
N2 Ru1 N3 C16 3.6(2) . . . . ?
O2 Ru1 N3 C16 -79.9(2) . . . . ?
N1 Ru1 N3 C16 -17.0(5) . . . . ?
N4 Ru1 N3 C16 -158.0(2) . . . . ?
N5 Ru1 N4 C19 -170.6(3) . . . . ?
N2 Ru1 N4 C19 22.3(5) . . . . ?
O2 Ru1 N4 C19 6.1(2) . . . . ?
N3 Ru1 N4 C19 92.2(3) . . . . ?
N1 Ru1 N4 C19 -76.7(3) . . . . ?
N5 Ru1 N4 C27 9.0(3) . . . . ?
N2 Ru1 N4 C27 -158.1(4) . . . . ?
O2 Ru1 N4 C27 -174.3(3) . . . . ?
N3 Ru1 N4 C27 -88.2(3) . . . . ?
N1 Ru1 N4 C27 102.9(3) . . . . ?
N2 Ru1 N5 O4 -125(3) . . . . ?
O2 Ru1 N5 O4 -30(5) . . . . ?
N3 Ru1 N5 O4 151(3) . . . . ?
N1 Ru1 N5 O4 -44(3) . . . . ?
N4 Ru1 N5 O4 59(3) . . . . ?
C9 N1 C1 C2 175.2(4) . . . . ?
Ru1 N1 C1 C2 -6.8(6) . . . . ?
C9 N1 C1 C6 -3.8(5) . . . . ?
Ru1 N1 C1 C6 174.2(3) . . . . ?
N1 C1 C2 C3 178.1(4) . . . . ?
C6 C1 C2 C3 -2.9(7) . . . . ?
C1 C2 C3 C4 0.5(8) . . . . ?
C2 C3 C4 C5 2.2(9) . . . . ?
C3 C4 C5 C6 -2.3(8) . . . . ?
C4 C5 C6 C7 177.1(5) . . . . ?
C4 C5 C6 C1 -0.1(7) . . . . ?
N1 C1 C6 C7 4.5(6) . . . . ?
C2 C1 C6 C7 -174.6(4) . . . . ?
N1 C1 C6 C5 -178.2(4) . . . . ?
C2 C1 C6 C5 2.7(6) . . . . ?
C5 C6 C7 C8 -179.5(4) . . . . ?
C1 C6 C7 C8 -2.3(6) . . . . ?
C6 C7 C8 C9 -0.5(6) . . . . ?
C1 N1 C9 C8 0.9(5) . . . . ?
Ru1 N1 C9 C8 -177.4(3) . . . . ?
C1 N1 C9 C10 179.0(3) . . . . ?
Ru1 N1 C9 C10 0.7(4) . . . . ?
C7 C8 C9 N1 1.3(6) . . . . ?
C7 C8 C9 C10 -176.8(3) . . . . ?
C11 N2 C10 O1 9.0(6) . . . . ?
Ru1 N2 C10 O1 178.0(3) . . . . ?
C11 N2 C10 C9 -169.9(3) . . . . ?
Ru1 N2 C10 C9 -0.9(4) . . . . ?
N1 C9 C10 O1 -178.9(3) . . . . ?
C8 C9 C10 O1 -0.7(5) . . . . ?
N1 C9 C10 N2 0.1(5) . . . . ?
C8 C9 C10 N2 178.2(3) . . . . ?
C10 N2 C11 C16 170.1(3) . . . . ?
Ru1 N2 C11 C16 0.9(4) . . . . ?
C10 N2 C11 C12 -8.9(6) . . . . ?
Ru1 N2 C11 C12 -178.1(3) . . . . ?
C16 C11 C12 C13 0.4(5) . . . . ?
N2 C11 C12 C13 179.4(3) . . . . ?
C11 C12 C13 C14 -1.7(6) . . . . ?
C11 C12 C13 C17 178.5(3) . . . . ?
C12 C13 C14 C15 1.5(6) . . . . ?
C17 C13 C14 C15 -178.8(4) . . . . ?
C12 C13 C14 C18 -179.4(4) . . . . ?
C17 C13 C14 C18 0.4(6) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C18 C14 C15 C16 -179.0(4) . . . . ?
C12 C11 C16 C15 1.2(5) . . . . ?
N2 C11 C16 C15 -177.9(3) . . . . ?
C12 C11 C16 N3 -178.4(3) . . . . ?
N2 C11 C16 N3 2.5(5) . . . . ?
C14 C15 C16 C11 -1.5(6) . . . . ?
C14 C15 C16 N3 178.1(3) . . . . ?
Ru1 N3 C16 C11 -4.3(4) . . . . ?
Ru1 N3 C16 C15 176.0(3) . . . . ?
C27 N4 C19 C20 -1.4(6) . . . . ?
Ru1 N4 C19 C20 178.2(3) . . . . ?
C27 N4 C19 C28 179.2(3) . . . . ?
Ru1 N4 C19 C28 -1.1(4) . . . . ?
N4 C19 C20 C21 0.0(6) . . . . ?
C28 C19 C20 C21 179.4(4) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
C20 C21 C22 C23 -179.1(4) . . . . ?
C20 C21 C22 C27 1.4(6) . . . . ?
C21 C22 C23 C24 -178.1(4) . . . . ?
C27 C22 C23 C24 1.5(6) . . . . ?
C22 C23 C24 C25 1.7(7) . . . . ?
C23 C24 C25 C26 -2.9(7) . . . . ?
C24 C25 C26 C27 0.8(7) . . . . ?
C19 N4 C27 C26 -176.0(4) . . . . ?
Ru1 N4 C27 C26 4.3(5) . . . . ?
C19 N4 C27 C22 2.8(5) . . . . ?
Ru1 N4 C27 C22 -176.8(3) . . . . ?
C25 C26 C27 N4 -178.8(4) . . . . ?
C25 C26 C27 C22 2.4(6) . . . . ?
C21 C22 C27 N4 -2.8(6) . . . . ?
C23 C22 C27 N4 177.6(4) . . . . ?
C21 C22 C27 C26 176.1(4) . . . . ?
C23 C22 C27 C26 -3.5(6) . . . . ?
Ru1 O2 C28 O3 -167.7(3) . . . . ?
Ru1 O2 C28 C19 13.9(4) . . . . ?
N4 C19 C28 O3 173.6(3) . . . . ?
C20 C19 C28 O3 -5.7(6) . . . . ?
N4 C19 C28 O2 -7.8(5) . . . . ?
C20 C19 C28 O2 172.8(3) . . . . ?
