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#$Date: 2021-10-07 11:02:28 +0300 (Thu, 07 Oct 2021) $
#$Revision: 269840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/48/1564876.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_1564876
loop_
_publ_author_name
'Xu, Nan'
'Bevak, Alexander'
'Roesch, Joseph'
'Armstrong, Bernadette'
'Abucayon, Erwin'
'Bell, Zachary'
'Powell, Douglas R.'
'Richter-Addo, George B.'
_publ_section_title
;
 Unusual monodentate binding of a C-NONOate ligand in the nitrosyl complex
 (OEP)Ru(NO)(η1-ONN(t-Bu)O)
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119567
_journal_paper_doi               10.1016/j.ica.2020.119567
_journal_volume                  507
_journal_year                    2020
_chemical_formula_moiety         'C40 H53 N7 O3 Ru'
_chemical_formula_sum            'C40 H53 N7 O3 Ru'
_chemical_formula_weight         780.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 99.403(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.0467(19)
_cell_length_b                   15.6792(13)
_cell_length_c                   12.9306(11)
_cell_measurement_reflns_used    12151
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.3
_cell_volume                     4409.7(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'Mercury (CCDC, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43241
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         28.363
_diffrn_reflns_theta_min         1.596
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
TWINABS 2008/4 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_description       prism
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.610
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.017
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         19981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0580P)²+3.8500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1302
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16246
_reflns_number_total             19981
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-507-119567.cif
_cod_data_source_block           12031n_sq
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1564876
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.794
_shelx_estimated_absorpt_t_max   0.936
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.17907(2) 0.000000 0.60341(3) 0.01213(11) Uani 1 2 d S T P . .
O1 O 0.27291(16) 0.000000 0.4711(3) 0.0267(8) Uani 1 2 d S T P . .
O2 O 0.11707(14) 0.000000 0.7031(2) 0.0144(6) Uani 1 2 d S T P . .
O3 O 0.04407(16) 0.000000 0.8314(3) 0.0278(8) Uani 1 2 d S T P . .
N1 N 0.12372(12) 0.09168(16) 0.5229(2) 0.0140(6) Uani 1 1 d . . . . .
N2 N 0.22699(13) 0.09203(16) 0.6964(2) 0.0152(6) Uani 1 1 d . . . . .
N3 N 0.23305(17) 0.000000 0.5191(3) 0.0150(8) Uani 1 2 d S T P . .
N4 N 0.14345(18) 0.000000 0.8041(3) 0.0195(9) Uani 1 2 d S T P . .
N5 N 0.10198(18) 0.000000 0.8632(3) 0.0184(9) Uani 1 2 d S T P . .
C1 C 0.07381(15) 0.0791(2) 0.4455(2) 0.0152(7) Uani 1 1 d . . . . .
C2 C 0.04800(15) 0.1617(2) 0.4090(3) 0.0155(7) Uani 1 1 d . . . . .
C3 C 0.08307(15) 0.2220(2) 0.4662(3) 0.0155(7) Uani 1 1 d . . . . .
C4 C 0.12983(15) 0.1784(2) 0.5382(3) 0.0152(7) Uani 1 1 d . . . . .
C5 C 0.17317(14) 0.2172(2) 0.6135(2) 0.0161(7) Uani 1 1 d . . . . .
H5 H 0.172350 0.277733 0.614814 0.019 Uiso 1 1 calc R U . . .
C6 C 0.21747(15) 0.1787(2) 0.6870(3) 0.0157(7) Uani 1 1 d . . . . .
C7 C 0.26119(15) 0.2221(2) 0.7649(2) 0.0155(7) Uani 1 1 d . . . . .
C8 C 0.29763(15) 0.1615(2) 0.8192(3) 0.0170(7) Uani 1 1 d . . . . .
C9 C 0.27553(15) 0.0794(2) 0.7765(3) 0.0171(7) Uani 1 1 d . . . . .
C10 C 0.2983(2) 0.000000 0.8120(4) 0.0158(9) Uani 1 2 d S T P . .
H10 H 0.333015 0.000000 0.866165 0.019 Uiso 1 2 calc R U P . .
C11 C -0.00625(15) 0.1745(2) 0.3244(3) 0.0179(7) Uani 1 1 d . . . . .
H11A H -0.028595 0.226497 0.339826 0.022 Uiso 1 1 calc R U . . .
H11B H -0.034573 0.125440 0.324014 0.022 Uiso 1 1 calc R U . . .
C12 C 0.01222(18) 0.1832(3) 0.2159(3) 0.0295(9) Uani 1 1 d . . . . .
H12A H 0.032840 0.130781 0.199259 0.044 Uiso 1 1 d R U . . .
H12B H 0.040322 0.231608 0.215891 0.044 Uiso 1 1 d R U . . .
H12C H -0.024488 0.192594 0.163273 0.044 Uiso 1 1 d R U . . .
C13 C 0.07674(15) 0.3175(2) 0.4584(3) 0.0181(7) Uani 1 1 d . . . . .
H13A H 0.083993 0.342116 0.529825 0.022 Uiso 1 1 calc R U . . .
H13B H 0.034178 0.331870 0.425746 0.022 Uiso 1 1 calc R U . . .
C14 C 0.12175(17) 0.3577(2) 0.3939(3) 0.0258(8) Uani 1 1 d . . . . .
H14A H 0.113838 0.334887 0.322381 0.039 Uiso 1 1 d R U . . .
H14B H 0.163971 0.344070 0.426247 0.039 Uiso 1 1 d R U . . .
H14C H 0.116257 0.419760 0.391682 0.039 Uiso 1 1 d R U . . .
C15 C 0.26609(15) 0.3174(2) 0.7763(3) 0.0177(7) Uani 1 1 d . . . . .
H15A H 0.285621 0.331478 0.848810 0.021 Uiso 1 1 calc R U . . .
H15B H 0.224273 0.342359 0.764703 0.021 Uiso 1 1 calc R U . . .
C16 C 0.30349(17) 0.3576(2) 0.6995(3) 0.0249(8) Uani 1 1 d . . . . .
H16A H 0.283384 0.345734 0.627589 0.037 Uiso 1 1 d R U . . .
H16B H 0.345017 0.333322 0.710658 0.037 Uiso 1 1 d R U . . .
H16C H 0.305975 0.419363 0.710708 0.037 Uiso 1 1 d R U . . .
C17 C 0.35066(16) 0.1754(2) 0.9063(3) 0.0203(7) Uani 1 1 d . . . . .
H17A H 0.372048 0.228693 0.892609 0.024 Uiso 1 1 calc R U . . .
H17B H 0.380193 0.127790 0.906354 0.024 Uiso 1 1 calc R U . . .
C18 C 0.33172(18) 0.1812(3) 1.0143(3) 0.0306(9) Uani 1 1 d . . . . .
H18A H 0.315018 0.126117 1.031901 0.046 Uiso 1 1 d R U . . .
H18B H 0.300218 0.225391 1.013385 0.046 Uiso 1 1 d R U . . .
H18C H 0.367521 0.195646 1.066772 0.046 Uiso 1 1 d R U . . .
C19 C 0.0515(2) 0.000000 0.4093(4) 0.0159(9) Uani 1 2 d S T P . .
H19 H 0.017343 0.000000 0.354020 0.019 Uiso 1 2 calc R U P . .
C20 C 0.1240(2) 0.000000 0.9784(4) 0.0202(10) Uani 1 2 d S T P . .
C21 C 0.1945(2) 0.000000 1.0028(4) 0.0247(11) Uani 1 2 d S T P . .
H21A H 0.212118 0.000000 1.077409 0.030 Uiso 1 2 d R U P . .
H21B H 0.214458 0.050510 0.978939 0.030 Uiso 1 1 d R U . . .
C22 C 0.0997(2) 0.0803(3) 1.0219(3) 0.0483(13) Uani 1 1 d . . . . .
H22A H 0.054683 0.080163 1.005584 0.072 Uiso 1 1 d R U . . .
H22B H 0.115693 0.130590 0.990225 0.072 Uiso 1 1 d R U . . .
H22C H 0.112575 0.081991 1.098063 0.072 Uiso 1 1 d R U . . .
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
N3 Ru1 O2 179.29(15) . .
N3 Ru1 N1 95.33(12) . 6
O2 Ru1 N1 85.17(10) . 6
N3 Ru1 N1 95.33(12) . .
O2 Ru1 N1 85.17(10) . .
N1 Ru1 N1 88.76(15) 6 .
N3 Ru1 N2 91.58(12) . .
O2 Ru1 N2 87.92(10) . .
N1 Ru1 N2 173.09(11) 6 .
N1 Ru1 N2 90.64(10) . .
N3 Ru1 N2 91.58(12) . 6
O2 Ru1 N2 87.92(10) . 6
N1 Ru1 N2 90.64(10) 6 6
N1 Ru1 N2 173.09(10) . 6
N2 Ru1 N2 89.12(15) . 6
N4 O2 Ru1 112.9(2) . .
C1 N1 C4 107.1(3) . .
C1 N1 Ru1 127.4(2) . .
C4 N1 Ru1 125.6(2) . .
C6 N2 C9 107.3(3) . .
C6 N2 Ru1 125.8(2) . .
C9 N2 Ru1 126.9(2) . .
O1 N3 Ru1 173.9(4) . .
N5 N4 O2 110.0(4) . .
O3 N5 N4 125.6(4) . .
O3 N5 C20 117.9(4) . .
N4 N5 C20 116.6(4) . .
N1 C1 C19 124.8(3) . .
N1 C1 C2 109.4(3) . .
C19 C1 C2 125.8(3) . .
C3 C2 C1 106.4(3) . .
C3 C2 C11 128.3(3) . .
C1 C2 C11 125.3(3) . .
C2 C3 C4 107.7(3) . .
C2 C3 C13 128.0(3) . .
C4 C3 C13 124.2(3) . .
N1 C4 C5 125.0(3) . .
N1 C4 C3 109.4(3) . .
C5 C4 C3 125.6(3) . .
C6 C5 C4 128.2(3) . .
C6 C5 H5 115.9 . .
C4 C5 H5 115.9 . .
N2 C6 C5 124.8(3) . .
N2 C6 C7 109.2(3) . .
C5 C6 C7 126.0(3) . .
C8 C7 C6 107.5(3) . .
C8 C7 C15 128.0(3) . .
C6 C7 C15 124.4(3) . .
C7 C8 C9 106.8(3) . .
C7 C8 C17 127.4(3) . .
C9 C8 C17 125.8(3) . .
N2 C9 C10 124.8(3) . .
N2 C9 C8 109.2(3) . .
C10 C9 C8 125.9(3) . .
C9 C10 C9 126.9(4) . 6
C9 C10 H10 116.5 . .
C9 C10 H10 116.5 6 .
C2 C11 C12 112.5(3) . .
C2 C11 H11A 109.1 . .
C12 C11 H11A 109.1 . .
C2 C11 H11B 109.1 . .
C12 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
C11 C12 H12A 109.2 . .
C11 C12 H12B 109.4 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.7 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C3 C13 C14 112.6(3) . .
C3 C13 H13A 109.1 . .
C14 C13 H13A 109.1 . .
C3 C13 H13B 109.1 . .
C14 C13 H13B 109.1 . .
H13A C13 H13B 107.8 . .
C13 C14 H14A 109.4 . .
C13 C14 H14B 109.4 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.7 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C7 C15 C16 112.5(3) . .
C7 C15 H15A 109.1 . .
C16 C15 H15A 109.1 . .
C7 C15 H15B 109.1 . .
C16 C15 H15B 109.1 . .
H15A C15 H15B 107.8 . .
C15 C16 H16A 109.3 . .
C15 C16 H16B 109.6 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C8 C17 C18 113.5(3) . .
C8 C17 H17A 108.9 . .
C18 C17 H17A 108.9 . .
C8 C17 H17B 108.9 . .
C18 C17 H17B 108.9 . .
H17A C17 H17B 107.7 . .
C17 C18 H18A 109.3 . .
C17 C18 H18B 109.4 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.8 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C1 C19 C1 126.8(5) . 6
C1 C19 H19 116.6 . .
C1 C19 H19 116.6 6 .
N5 C20 C22 107.1(3) . 6
N5 C20 C22 107.1(3) . .
C22 C20 C22 112.7(5) 6 .
N5 C20 C21 111.0(4) . .
C22 C20 C21 109.4(3) 6 .
C22 C20 C21 109.4(3) . .
C20 C21 H21A 115.3 . .
C20 C21 H21B 115.3 . .
H21A C21 H21B 100.6 . .
C20 C21 H21B 115.33(11) . 6
H21A C21 H21B 100.6 . 6
H21B C21 H21B 107.8 . 6
C20 C22 H22A 109.0 . .
C20 C22 H22B 109.9 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N3 1.740(4) .
Ru1 O2 2.026(3) .
Ru1 N1 2.055(3) 6
Ru1 N1 2.055(3) .
Ru1 N2 2.056(3) .
Ru1 N2 2.056(3) 6
O1 N3 1.156(5) .
O2 N4 1.341(5) .
O3 N5 1.276(5) .
N1 C1 1.375(4) .
N1 C4 1.377(4) .
N2 C6 1.377(4) .
N2 C9 1.377(4) .
N4 N5 1.283(5) .
N5 C20 1.491(6) .
C1 C19 1.388(4) .
C1 C2 1.461(4) .
C2 C3 1.361(4) .
C2 C11 1.497(5) .
C3 C4 1.443(4) .
C3 C13 1.506(4) .
C4 C5 1.388(4) .
C5 C6 1.385(4) .
C5 H5 0.9500 .
C6 C7 1.446(4) .
C7 C8 1.362(4) .
C7 C15 1.504(4) .
C8 C9 1.454(4) .
C8 C17 1.501(5) .
C9 C10 1.391(4) .
C10 H10 0.9500 .
C11 C12 1.529(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C14 1.533(5) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.527(5) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.524(5) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19 0.9500 .
C20 C22 1.513(4) 6
C20 C22 1.513(4) .
C20 C21 1.533(7) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21B 0.9800 6
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
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
_geom_hbond_publ_flag
C19 H19 O3 0.95 2.55 3.462(6) 160.1 5_556 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
Ru1 O2 N4 N5 180.000(1) . . . .
O2 N4 N5 O3 0.000(1) . . . .
O2 N4 N5 C20 180.000(1) . . . .
C4 N1 C1 C19 -178.2(3) . . . .
Ru1 N1 C1 C19 1.1(5) . . . .
C4 N1 C1 C2 1.1(3) . . . .
Ru1 N1 C1 C2 -179.6(2) . . . .
N1 C1 C2 C3 -0.4(4) . . . .
C19 C1 C2 C3 178.9(3) . . . .
N1 C1 C2 C11 179.2(3) . . . .
C19 C1 C2 C11 -1.5(5) . . . .
C1 C2 C3 C4 -0.5(3) . . . .
C11 C2 C3 C4 179.9(3) . . . .
C1 C2 C3 C13 178.9(3) . . . .
C11 C2 C3 C13 -0.7(6) . . . .
C1 N1 C4 C5 176.8(3) . . . .
Ru1 N1 C4 C5 -2.5(4) . . . .
C1 N1 C4 C3 -1.5(3) . . . .
Ru1 N1 C4 C3 179.3(2) . . . .
C2 C3 C4 N1 1.3(4) . . . .
C13 C3 C4 N1 -178.2(3) . . . .
C2 C3 C4 C5 -177.0(3) . . . .
C13 C3 C4 C5 3.6(5) . . . .
N1 C4 C5 C6 -0.6(5) . . . .
C3 C4 C5 C6 177.4(3) . . . .
C9 N2 C6 C5 178.8(3) . . . .
Ru1 N2 C6 C5 0.8(5) . . . .
C9 N2 C6 C7 -0.7(4) . . . .
Ru1 N2 C6 C7 -178.6(2) . . . .
C4 C5 C6 N2 1.5(5) . . . .
C4 C5 C6 C7 -179.2(3) . . . .
N2 C6 C7 C8 1.3(4) . . . .
C5 C6 C7 C8 -178.1(3) . . . .
N2 C6 C7 C15 178.0(3) . . . .
C5 C6 C7 C15 -1.5(5) . . . .
C6 C7 C8 C9 -1.3(4) . . . .
C15 C7 C8 C9 -177.8(3) . . . .
C6 C7 C8 C17 178.5(3) . . . .
C15 C7 C8 C17 2.0(6) . . . .
C6 N2 C9 C10 178.3(3) . . . .
Ru1 N2 C9 C10 -3.8(5) . . . .
C6 N2 C9 C8 -0.2(4) . . . .
Ru1 N2 C9 C8 177.8(2) . . . .
C7 C8 C9 N2 1.0(4) . . . .
C17 C8 C9 N2 -178.9(3) . . . .
C7 C8 C9 C10 -177.4(4) . . . .
C17 C8 C9 C10 2.7(6) . . . .
N2 C9 C10 C9 -2.3(7) . . . 6
C8 C9 C10 C9 175.9(3) . . . 6
C3 C2 C11 C12 89.0(4) . . . .
C1 C2 C11 C12 -90.5(4) . . . .
C2 C3 C13 C14 -99.0(4) . . . .
C4 C3 C13 C14 80.3(4) . . . .
C8 C7 C15 C16 94.0(4) . . . .
C6 C7 C15 C16 -81.9(4) . . . .
C7 C8 C17 C18 86.9(4) . . . .
C9 C8 C17 C18 -93.3(4) . . . .
N1 C1 C19 C1 1.8(7) . . . 6
C2 C1 C19 C1 -177.4(3) . . . 6
O3 N5 C20 C22 60.6(3) . . . 6
N4 N5 C20 C22 -119.4(3) . . . 6
O3 N5 C20 C22 -60.6(3) . . . .
N4 N5 C20 C22 119.4(3) . . . .
O3 N5 C20 C21 180.000(1) . . . .
N4 N5 C20 C21 0.000(1) . . . .
