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#$Date: 2021-06-05 21:37:10 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266027 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/70/7707073.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_7707073
loop_
_publ_author_name
'Fandzloch, Marzena'
'Jędrzejewski, Tomasz'
'Dobrzańska, Liliana'
'Esteban-Parra, Ginés M'
'Wiśniewska, Joanna'
'Paneth, Agata'
'Paneth, Piotr'
'Sitkowski, Jerzy'
_publ_section_title
;
 New organometallic ruthenium(ii) complexes with purine analogs - a wide
 perspective on their biological application.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5557
_journal_page_last               5573
_journal_paper_doi               10.1039/d0dt03974h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C18 H24 Cl2 N4 Ru'
_chemical_formula_sum            'C18 H24 Cl2 N4 Ru'
_chemical_formula_weight         468.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-02 deposited with the CCDC.	2021-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.2609(2)
_cell_length_b                   13.8629(1)
_cell_length_c                   17.0202(2)
_cell_measurement_reflns_used    24865
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.9130
_cell_measurement_theta_min      3.0610
_cell_volume                     3836.75(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       ω
_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  0.0612
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39516
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.904
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.8607
_exptl_absorpt_correction_T_min  0.7259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.452
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3916
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0323
_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)+(0.0510P)²+3.8866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3533
_reflns_number_total             3916
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03974h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7707073--7707074.cif.'
_cod_database_code               7707073
_shelx_shelxl_version_number     2018/3
_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   0.726
_shelx_estimated_absorpt_t_max   0.861
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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_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 0.01346(2) 0.54840(2) 0.16258(2) 0.01678(9) Uani 1 1 d . . . . .
Cl1 Cl -0.03244(4) 0.70006(4) 0.10458(4) 0.02840(16) Uani 1 1 d . . . . .
N1 N 0.15328(14) 0.76165(15) 0.28647(12) 0.0231(4) Uani 1 1 d . . . . .
Cl2 Cl 0.14219(4) 0.56745(4) 0.09150(3) 0.02482(15) Uani 1 1 d . . . . .
C2 C 0.11149(16) 0.72078(17) 0.22947(14) 0.0224(5) Uani 1 1 d . . . . .
H2 H 0.106602 0.749086 0.180147 0.027 Uiso 1 1 calc R U . . .
N3 N 0.07577(13) 0.63465(14) 0.24675(11) 0.0186(4) Uani 1 1 d . . . . .
C3A C 0.09781(14) 0.61898(17) 0.32165(14) 0.0174(5) Uani 1 1 d . . . . .
N4 N 0.08221(13) 0.54282(14) 0.36799(12) 0.0186(4) Uani 1 1 d . . . . .
C5 C 0.11329(16) 0.54739(17) 0.44046(14) 0.0202(5) Uani 1 1 d . . . . .
C6 C 0.15896(15) 0.62736(18) 0.46955(14) 0.0225(5) Uani 1 1 d . . . . .
C7 C 0.17673(15) 0.70283(18) 0.42010(14) 0.0221(5) Uani 1 1 d . . . . .
N8 N 0.14404(13) 0.69579(14) 0.34628(11) 0.0184(4) Uani 1 1 d . . . . .
C9 C -0.11508(15) 0.50698(18) 0.18619(15) 0.0220(5) Uani 1 1 d . . . . .
C10 C -0.06453(16) 0.47718(17) 0.24886(14) 0.0200(5) Uani 1 1 d . . . . .
H10 H -0.077722 0.495825 0.299817 0.024 Uiso 1 1 calc R U . . .
C11 C 0.00615(16) 0.41928(18) 0.23580(14) 0.0197(5) Uani 1 1 d . . . . .
H11 H 0.038078 0.400047 0.278345 0.024 Uiso 1 1 calc R U . . .
C12 C 0.02878(16) 0.39038(19) 0.15911(13) 0.0202(5) Uani 1 1 d . . . . .
C13 C -0.02199(16) 0.42120(18) 0.09460(14) 0.0206(5) Uani 1 1 d . . . . .
H13 H -0.008440 0.403291 0.043560 0.025 Uiso 1 1 calc R U . . .
C14 C -0.09196(16) 0.47822(18) 0.10834(14) 0.0231(5) Uani 1 1 d . . . . .
H14 H -0.124007 0.497756 0.065979 0.028 Uiso 1 1 calc R U . . .
C15 C -0.18899(17) 0.5698(2) 0.19898(17) 0.0293(6) Uani 1 1 d . . . . .
H15A H -0.191158 0.589496 0.253022 0.044 Uiso 1 1 calc R U . . .
H15B H -0.237894 0.534406 0.186115 0.044 Uiso 1 1 calc R U . . .
H15C H -0.185200 0.625822 0.165983 0.044 Uiso 1 1 calc R U . . .
C16 C 0.10605(16) 0.33359(17) 0.14249(15) 0.0232(5) Uani 1 1 d . . . . .
H16 H 0.130882 0.359711 0.094539 0.028 Uiso 1 1 calc R U . . .
C17 C 0.16980(17) 0.3402(2) 0.20796(16) 0.0300(6) Uani 1 1 d . . . . .
H17A H 0.147994 0.311760 0.254972 0.045 Uiso 1 1 calc R U . . .
H17B H 0.182862 0.406688 0.217613 0.045 Uiso 1 1 calc R U . . .
H17C H 0.218685 0.306331 0.192500 0.045 Uiso 1 1 calc R U . . .
C18 C 0.08265(18) 0.22847(19) 0.12651(18) 0.0332(6) Uani 1 1 d . . . . .
H18A H 0.058567 0.200978 0.172887 0.050 Uiso 1 1 calc R U . . .
H18B H 0.130978 0.192644 0.112457 0.050 Uiso 1 1 calc R U . . .
H18C H 0.043711 0.225863 0.084166 0.050 Uiso 1 1 calc R U . . .
C51 C 0.10070(18) 0.46012(18) 0.49114(15) 0.0259(6) Uani 1 1 d . . . . .
H51A H 0.071591 0.411707 0.461932 0.039 Uiso 1 1 calc R U . . .
H51B H 0.069304 0.477641 0.536731 0.039 Uiso 1 1 calc R U . . .
H51C H 0.153133 0.435151 0.507208 0.039 Uiso 1 1 calc R U . . .
C61 C 0.18807(19) 0.6277(2) 0.55341(15) 0.0320(6) Uani 1 1 d . . . . .
H61A H 0.229757 0.579366 0.560137 0.048 Uiso 1 1 calc R U . . .
H61B H 0.142627 0.614032 0.587649 0.048 Uiso 1 1 calc R U . . .
H61C H 0.210408 0.689917 0.565973 0.048 Uiso 1 1 calc R U . . .
C71 C 0.23056(17) 0.78712(19) 0.43748(16) 0.0275(6) Uani 1 1 d . . . . .
H71A H 0.208107 0.822829 0.480784 0.041 Uiso 1 1 calc R U . . .
H71B H 0.233582 0.828017 0.392052 0.041 Uiso 1 1 calc R U . . .
H71C H 0.284697 0.764846 0.450801 0.041 Uiso 1 1 calc 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'
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
N3 Ru1 C14 156.02(9) . . ?
N3 Ru1 C10 94.48(8) . . ?
C14 Ru1 C10 67.95(9) . . ?
N3 Ru1 C11 95.88(8) . . ?
C14 Ru1 C11 80.38(9) . . ?
C10 Ru1 C11 37.98(9) . . ?
N3 Ru1 C13 159.55(9) . . ?
C14 Ru1 C13 37.57(10) . . ?
C10 Ru1 C13 80.66(9) . . ?
C11 Ru1 C13 68.08(10) . . ?
N3 Ru1 C9 118.43(8) . . ?
C14 Ru1 C9 38.20(9) . . ?
C10 Ru1 C9 37.50(9) . . ?
C11 Ru1 C9 68.34(9) . . ?
C13 Ru1 C9 68.68(9) . . ?
N3 Ru1 C12 121.57(8) . . ?
C14 Ru1 C12 68.51(9) . . ?
C10 Ru1 C12 68.50(9) . . ?
C11 Ru1 C12 37.58(9) . . ?
C13 Ru1 C12 38.24(9) . . ?
C9 Ru1 C12 81.56(9) . . ?
N3 Ru1 Cl2 82.17(6) . . ?
C14 Ru1 Cl2 121.03(7) . . ?
C10 Ru1 Cl2 152.39(7) . . ?
C11 Ru1 Cl2 114.81(7) . . ?
C13 Ru1 Cl2 92.94(7) . . ?
C9 Ru1 Cl2 159.23(7) . . ?
C12 Ru1 Cl2 89.85(7) . . ?
N3 Ru1 Cl1 86.20(5) . . ?
C14 Ru1 Cl1 88.44(7) . . ?
C10 Ru1 Cl1 119.05(7) . . ?
C11 Ru1 Cl1 156.99(7) . . ?
C13 Ru1 Cl1 113.60(7) . . ?
C9 Ru1 Cl1 90.47(7) . . ?
C12 Ru1 Cl1 151.61(6) . . ?
Cl2 Ru1 Cl1 88.19(2) . . ?
C2 N1 N8 101.76(19) . . ?
N1 C2 N3 116.1(2) . . ?
N1 C2 H2 121.9 . . ?
N3 C2 H2 121.9 . . ?
C3A N3 C2 103.5(2) . . ?
C3A N3 Ru1 132.63(16) . . ?
C2 N3 Ru1 123.52(15) . . ?
N4 C3A N3 129.4(2) . . ?
N4 C3A N8 122.4(2) . . ?
N3 C3A N8 108.2(2) . . ?
C5 N4 C3A 115.7(2) . . ?
N4 C5 C6 123.8(2) . . ?
N4 C5 C51 116.2(2) . . ?
C6 C5 C51 120.0(2) . . ?
C7 C6 C5 119.3(2) . . ?
C7 C6 C61 120.9(2) . . ?
C5 C6 C61 119.8(2) . . ?
N8 C7 C6 115.3(2) . . ?
N8 C7 C71 117.8(2) . . ?
C6 C7 C71 126.8(2) . . ?
C7 N8 C3A 123.4(2) . . ?
C7 N8 N1 126.1(2) . . ?
C3A N8 N1 110.47(19) . . ?
C10 C9 C14 117.7(2) . . ?
C10 C9 C15 121.9(2) . . ?
C14 C9 C15 120.4(2) . . ?
C10 C9 Ru1 70.19(14) . . ?
C14 C9 Ru1 69.84(14) . . ?
C15 C9 Ru1 129.39(18) . . ?
C9 C10 C11 121.3(2) . . ?
C9 C10 Ru1 72.31(14) . . ?
C11 C10 Ru1 71.29(14) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 H10 119.3 . . ?
Ru1 C10 H10 129.6 . . ?
C12 C11 C10 121.0(2) . . ?
C12 C11 Ru1 72.02(15) . . ?
C10 C11 Ru1 70.73(14) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
Ru1 C11 H11 130.5 . . ?
C11 C12 C13 118.1(2) . . ?
C11 C12 C16 122.5(2) . . ?
C13 C12 C16 119.3(2) . . ?
C11 C12 Ru1 70.40(15) . . ?
C13 C12 Ru1 70.16(14) . . ?
C16 C12 Ru1 128.10(18) . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 Ru1 70.83(14) . . ?
C12 C13 Ru1 71.60(14) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
Ru1 C13 H13 130.3 . . ?
C13 C14 C9 121.5(2) . . ?
C13 C14 Ru1 71.60(15) . . ?
C9 C14 Ru1 71.96(14) . . ?
C13 C14 H14 119.2 . . ?
C9 C14 H14 119.2 . . ?
Ru1 C14 H14 129.8 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 113.4(2) . . ?
C12 C16 C18 108.8(2) . . ?
C17 C16 C18 110.9(2) . . ?
C12 C16 H16 107.8 . . ?
C17 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C51 H51A 109.5 . . ?
C5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C6 C61 H61A 109.5 . . ?
C6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C7 C71 H71A 109.5 . . ?
C7 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C7 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
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 N3 2.123(2) . ?
Ru1 C14 2.176(3) . ?
Ru1 C10 2.177(2) . ?
Ru1 C11 2.184(2) . ?
Ru1 C13 2.186(2) . ?
Ru1 C9 2.204(2) . ?
Ru1 C12 2.206(3) . ?
Ru1 Cl2 2.4321(7) . ?
Ru1 Cl1 2.4397(6) . ?
N1 C2 1.313(3) . ?
N1 N8 1.376(3) . ?
C2 N3 1.360(3) . ?
C2 H2 0.9300 . ?
N3 C3A 1.342(3) . ?
C3A N4 1.342(3) . ?
C3A N8 1.369(3) . ?
N4 C5 1.335(3) . ?
C5 C6 1.423(3) . ?
C5 C51 1.500(3) . ?
C6 C7 1.373(4) . ?
C6 C61 1.504(3) . ?
C7 N8 1.368(3) . ?
C7 C71 1.490(4) . ?
C9 C10 1.409(3) . ?
C9 C14 1.434(3) . ?
C9 C15 1.500(4) . ?
C10 C11 1.419(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.414(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.439(3) . ?
C12 C16 1.510(4) . ?
C13 C14 1.405(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.525(4) . ?
C16 C18 1.530(4) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
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
C2 H2 Cl1 0.93 2.69 3.175(3) 113.4 . yes
C71 H71A Cl2 0.96 2.65 3.606(3) 175.1 8_576 yes
C71 H71B N1 0.96 2.40 2.883(3) 110.4 . yes
C2 H2 Cl1 0.93 2.69 3.175(3) 113.4 . yes
C71 H71A Cl2 0.96 2.65 3.606(3) 175.1 8_576 yes
C71 H71B N1 0.96 2.40 2.883(3) 110.4 . 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
N8 N1 C2 N3 0.2(3) . . . . ?
N1 C2 N3 C3A -0.7(3) . . . . ?
N1 C2 N3 Ru1 -174.72(17) . . . . ?
C2 N3 C3A N4 -177.3(2) . . . . ?
Ru1 N3 C3A N4 -4.1(4) . . . . ?
C2 N3 C3A N8 0.9(3) . . . . ?
Ru1 N3 C3A N8 174.12(16) . . . . ?
N3 C3A N4 C5 179.3(2) . . . . ?
N8 C3A N4 C5 1.3(3) . . . . ?
C3A N4 C5 C6 1.2(4) . . . . ?
C3A N4 C5 C51 -176.4(2) . . . . ?
N4 C5 C6 C7 -3.7(4) . . . . ?
C51 C5 C6 C7 173.8(2) . . . . ?
N4 C5 C6 C61 177.1(2) . . . . ?
C51 C5 C6 C61 -5.4(4) . . . . ?
C5 C6 C7 N8 3.3(3) . . . . ?
C61 C6 C7 N8 -177.5(2) . . . . ?
C5 C6 C7 C71 -173.3(2) . . . . ?
C61 C6 C7 C71 5.9(4) . . . . ?
C6 C7 N8 C3A -1.0(3) . . . . ?
C71 C7 N8 C3A 175.9(2) . . . . ?
C6 C7 N8 N1 -179.8(2) . . . . ?
C71 C7 N8 N1 -2.8(3) . . . . ?
N4 C3A N8 C7 -1.4(4) . . . . ?
N3 C3A N8 C7 -179.8(2) . . . . ?
N4 C3A N8 N1 177.5(2) . . . . ?
N3 C3A N8 N1 -0.9(3) . . . . ?
C2 N1 N8 C7 179.3(2) . . . . ?
C2 N1 N8 C3A 0.4(3) . . . . ?
C14 C9 C10 C11 -1.1(4) . . . . ?
C15 C9 C10 C11 -178.7(2) . . . . ?
Ru1 C9 C10 C11 -54.0(2) . . . . ?
C14 C9 C10 Ru1 52.9(2) . . . . ?
C15 C9 C10 Ru1 -124.8(2) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
Ru1 C10 C11 C12 -53.7(2) . . . . ?
C9 C10 C11 Ru1 54.4(2) . . . . ?
C10 C11 C12 C13 -0.1(4) . . . . ?
Ru1 C11 C12 C13 -53.2(2) . . . . ?
C10 C11 C12 C16 176.5(2) . . . . ?
Ru1 C11 C12 C16 123.3(2) . . . . ?
C10 C11 C12 Ru1 53.1(2) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C16 C12 C13 C14 -176.8(2) . . . . ?
Ru1 C12 C13 C14 -53.5(2) . . . . ?
C11 C12 C13 Ru1 53.3(2) . . . . ?
C16 C12 C13 Ru1 -123.3(2) . . . . ?
C12 C13 C14 C9 -0.3(4) . . . . ?
Ru1 C13 C14 C9 -54.1(2) . . . . ?
C12 C13 C14 Ru1 53.8(2) . . . . ?
C10 C9 C14 C13 0.8(4) . . . . ?
C15 C9 C14 C13 178.6(2) . . . . ?
Ru1 C9 C14 C13 53.9(2) . . . . ?
C10 C9 C14 Ru1 -53.1(2) . . . . ?
C15 C9 C14 Ru1 124.6(2) . . . . ?
C11 C12 C16 C17 -19.7(4) . . . . ?
C13 C12 C16 C17 156.8(2) . . . . ?
Ru1 C12 C16 C17 69.9(3) . . . . ?
C11 C12 C16 C18 104.2(3) . . . . ?
C13 C12 C16 C18 -79.3(3) . . . . ?
Ru1 C12 C16 C18 -166.16(18) . . . . ?
