#------------------------------------------------------------------------------
#$Date: 2023-03-08 02:02:00 +0200 (Wed, 08 Mar 2023) $
#$Revision: 281719 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/25/7712535.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_7712535
loop_
_publ_author_name
'Faustino, Leandro A.'
'Machado, Antonio'
'da Silva Maia, Pedro Ivo'
'Concepcion, Javier'
'Patrocinio, Antonio Otavio'
_publ_section_title
;
 Electrocatalytic properties of a novel ruthenium(II) terpyridine-based
 complex towards CO2 reduction
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00121K
_journal_year                    2023
_chemical_formula_moiety         'C22 H17 Cl N4 O2 Ru, 2(H2 O)'
_chemical_formula_sum            'C22 H21 Cl N4 O4 Ru'
_chemical_formula_weight         541.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2022-12-03
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-03 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                92.649(8)
_cell_angle_beta                 99.764(7)
_cell_angle_gamma                98.885(7)
_cell_formula_units_Z            2
_cell_length_a                   8.9094(8)
_cell_length_b                   8.9354(9)
_cell_length_c                   13.7859(13)
_cell_measurement_reflns_used    12719
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      4.70
_cell_volume                     1065.65(18)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
 215 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11922
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.160
_diffrn_reflns_theta_min         4.762
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.899
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_description       Plate
_exptl_crystal_F_000             548
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2 and MeOH'
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         5673
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0326
_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)+(0.0383P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0728
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4518
_reflns_number_total             5673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00121k2.cif
_cod_data_source_block           pirutpi
_cod_database_code               7712535
_shelx_shelxl_version_number     2016/4
_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_max   0.965
_shelx_estimated_absorpt_t_min   0.682
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 H1SB-O1S
 0.9 with sigma of 0.02
 O1S-H1SA
 0.9 with sigma of 0.02
 H2SB-O2S
 0.9 with sigma of 0.02
 O2S-H2SA
 0.9 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C29(H29), C22(H22), C23(H23), C4(H4), C32(H32), C27(H27), C34(H34), C33(H33),
 C1(H1), C24(H24), C21(H21), C28(H28), C35(H35), C2(H2), C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.30454(2) 0.43664(2) 0.72784(2) 0.02038(6) Uani 1 1 d . . . . .
Cl1 Cl 0.40305(8) 0.60824(7) 0.61596(5) 0.03104(14) Uani 1 1 d . . . . .
O1 O 0.2294(2) 0.2976(2) 0.83294(12) 0.0282(4) Uani 1 1 d . . . . .
O2 O 0.0855(2) 0.1076(3) 0.88605(15) 0.0420(5) Uani 1 1 d . . . . .
N2 N 0.3459(2) 0.6016(2) 0.83043(15) 0.0234(4) Uani 1 1 d . . . . .
N4 N 0.2622(2) 0.2411(2) 0.62752(15) 0.0244(4) Uani 1 1 d . . . . .
C29 C 0.5099(3) 0.7367(3) 0.97112(19) 0.0298(6) Uani 1 1 d . . . . .
H29 H 0.603512 0.753721 1.014952 0.036 Uiso 1 1 calc R U . . .
C22 C -0.1541(3) 0.5432(3) 0.6158(2) 0.0374(7) Uani 1 1 d . . . . .
H22 H -0.235567 0.510979 0.563679 0.045 Uiso 1 1 calc R U . . .
C31 C 0.5881(3) 0.5232(3) 0.86982(18) 0.0256(5) Uani 1 1 d . . . . .
N1 N 0.5264(2) 0.4154(2) 0.79347(15) 0.0244(4) Uani 1 1 d . . . . .
N3 N 0.0989(2) 0.5193(2) 0.69942(15) 0.0242(4) Uani 1 1 d . . . . .
C30 C 0.4835(3) 0.6265(3) 0.89319(18) 0.0245(5) Uani 1 1 d . . . . .
C26 C 0.2320(3) 0.6822(3) 0.84076(18) 0.0253(5) Uani 1 1 d . . . . .
C6 C 0.0563(3) 0.1254(3) 0.7117(2) 0.0333(6) Uani 1 1 d . . . . .
H6A H -0.006405 0.026517 0.711783 0.040 Uiso 1 1 calc R U . . .
H6B H -0.012605 0.194635 0.686938 0.040 Uiso 1 1 calc R U . . .
C23 C -0.1633(3) 0.6571(4) 0.6851(2) 0.0372(7) Uani 1 1 d . . . . .
H23 H -0.252039 0.700985 0.681302 0.045 Uiso 1 1 calc R U . . .
C4 C 0.1624(4) -0.0238(3) 0.5881(2) 0.0393(7) Uani 1 1 d . . . . .
H4 H 0.098052 -0.110399 0.600468 0.047 Uiso 1 1 calc R U . . .
C32 C 0.7370(3) 0.5281(3) 0.9217(2) 0.0321(6) Uani 1 1 d . . . . .
H32 H 0.778090 0.602336 0.972858 0.039 Uiso 1 1 calc R U . . .
C27 C 0.2550(3) 0.7951(3) 0.9174(2) 0.0311(6) Uani 1 1 d . . . . .
H27 H 0.178188 0.852160 0.924814 0.037 Uiso 1 1 calc R U . . .
C34 C 0.7591(3) 0.3105(3) 0.8218(2) 0.0352(6) Uani 1 1 d . . . . .
H34 H 0.814809 0.236252 0.805132 0.042 Uiso 1 1 calc R U . . .
C33 C 0.8232(3) 0.4215(4) 0.8965(2) 0.0372(7) Uani 1 1 d . . . . .
H33 H 0.923798 0.424483 0.929620 0.045 Uiso 1 1 calc R U . . .
C1 C 0.3481(3) 0.2318(3) 0.55620(19) 0.0287(5) Uani 1 1 d . . . . .
H1 H 0.412418 0.318938 0.544692 0.034 Uiso 1 1 calc R U . . .
C24 C -0.0382(3) 0.7043(3) 0.7602(2) 0.0320(6) Uani 1 1 d . . . . .
H24 H -0.041643 0.781659 0.806873 0.038 Uiso 1 1 calc R U . . .
C21 C -0.0223(3) 0.4786(3) 0.62537(19) 0.0297(5) Uani 1 1 d . . . . .
H21 H -0.016750 0.402841 0.578183 0.036 Uiso 1 1 calc R U . . .
C28 C 0.3957(3) 0.8208(3) 0.9829(2) 0.0324(6) Uani 1 1 d . . . . .
H28 H 0.412691 0.895041 1.034864 0.039 Uiso 1 1 calc R U . . .
C5 C 0.1659(3) 0.1130(3) 0.64082(19) 0.0291(5) Uani 1 1 d . . . . .
C35 C 0.6109(3) 0.3111(3) 0.7720(2) 0.0298(5) Uani 1 1 d . . . . .
H35 H 0.568206 0.235998 0.721688 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1295(3) 0.1795(3) 0.8175(2) 0.0294(5) Uani 1 1 d . . . . .
C25 C 0.0922(3) 0.6364(3) 0.76564(18) 0.0262(5) Uani 1 1 d . . . . .
C2 C 0.3451(4) 0.0996(3) 0.4996(2) 0.0368(6) Uani 1 1 d . . . . .
H2 H 0.403962 0.099104 0.449977 0.044 Uiso 1 1 calc R U . . .
C3 C 0.2536(4) -0.0319(4) 0.5176(2) 0.0430(7) Uani 1 1 d . . . . .
H3 H 0.253727 -0.123680 0.482970 0.052 Uiso 1 1 calc R U . . .
O2S O 0.5734(5) 0.9411(3) 0.7432(2) 0.0793(10) Uani 1 1 d D . . . .
O1S O 0.1872(3) 0.0680(3) 1.08916(18) 0.0501(6) Uani 1 1 d D . . . .
H1SA H 0.112(4) -0.008(4) 1.095(3) 0.070(13) Uiso 1 1 d D . . . .
H1SB H 0.166(5) 0.095(5) 1.0272(18) 0.073(13) Uiso 1 1 d D . . . .
H2SA H 0.522(5) 0.847(3) 0.723(4) 0.093(17) Uiso 1 1 d D . . . .
H2SB H 0.641(5) 0.927(6) 0.797(3) 0.089(17) Uiso 1 1 d 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'
Cl Cl 0.1484 0.1585 '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
O1 Ru1 Cl1 175.95(5) . . ?
O1 Ru1 N4 88.19(7) . . ?
N2 Ru1 Cl1 89.93(6) . . ?
N2 Ru1 O1 86.50(8) . . ?
N2 Ru1 N4 174.12(8) . . ?
N2 Ru1 N1 79.83(9) . . ?
N2 Ru1 N3 80.27(9) . . ?
N4 Ru1 Cl1 95.30(6) . . ?
N1 Ru1 Cl1 91.02(6) . . ?
N1 Ru1 O1 86.49(7) . . ?
N1 Ru1 N4 97.33(8) . . ?
N3 Ru1 Cl1 88.58(6) . . ?
N3 Ru1 O1 92.68(7) . . ?
N3 Ru1 N4 102.51(8) . . ?
N3 Ru1 N1 160.10(8) . . ?
C7 O1 Ru1 127.00(17) . . ?
C30 N2 Ru1 119.32(18) . . ?
C26 N2 Ru1 118.55(17) . . ?
C26 N2 C30 122.0(2) . . ?
C1 N4 Ru1 120.36(17) . . ?
C1 N4 C5 117.1(2) . . ?
C5 N4 Ru1 121.86(17) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.3(3) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C23 118.8(3) . . ?
N1 C31 C30 115.0(2) . . ?
N1 C31 C32 121.2(3) . . ?
C32 C31 C30 123.9(2) . . ?
C31 N1 Ru1 113.02(17) . . ?
C35 N1 Ru1 128.49(18) . . ?
C35 N1 C31 118.5(2) . . ?
C21 N3 Ru1 129.60(19) . . ?
C21 N3 C25 117.6(2) . . ?
C25 N3 Ru1 112.78(16) . . ?
N2 C30 C29 119.8(3) . . ?
N2 C30 C31 112.8(2) . . ?
C29 C30 C31 127.4(2) . . ?
N2 C26 C27 119.9(2) . . ?
N2 C26 C25 113.2(2) . . ?
C27 C26 C25 126.9(2) . . ?
H6A C6 H6B 107.4 . . ?
C5 C6 H6A 108.2 . . ?
C5 C6 H6B 108.2 . . ?
C5 C6 C7 116.2(2) . . ?
C7 C6 H6A 108.2 . . ?
C7 C6 H6B 108.2 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.8(3) . . ?
C24 C23 H23 120.6 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.3(3) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.2(3) . . ?
C33 C32 H32 120.4 . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.6(3) . . ?
C28 C27 H27 120.7 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(3) . . ?
C35 C34 H34 120.5 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 H33 120.2 . . ?
N4 C1 H1 118.3 . . ?
N4 C1 C2 123.4(2) . . ?
C2 C1 H1 118.3 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.1 . . ?
C22 C21 H21 118.3 . . ?
N3 C21 C22 123.5(3) . . ?
N3 C21 H21 118.3 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
N4 C5 C6 117.8(2) . . ?
N4 C5 C4 121.7(2) . . ?
C4 C5 C6 120.4(2) . . ?
N1 C35 C34 122.6(3) . . ?
N1 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
O1 C7 C6 118.5(2) . . ?
O2 C7 O1 122.4(3) . . ?
O2 C7 C6 119.0(2) . . ?
N3 C25 C26 115.0(2) . . ?
N3 C25 C24 121.3(2) . . ?
C24 C25 C26 123.7(2) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 118.3(3) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
H2SA O2S H2SB 104(4) . . ?
H1SA O1S H1SB 107(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 Cl1 2.4005(6) . ?
Ru1 O1 2.0805(16) . ?
Ru1 N2 1.942(2) . ?
Ru1 N4 2.123(2) . ?
Ru1 N1 2.070(2) . ?
Ru1 N3 2.063(2) . ?
O1 C7 1.256(3) . ?
O2 C7 1.250(3) . ?
N2 C30 1.356(3) . ?
N2 C26 1.354(3) . ?
N4 C1 1.351(3) . ?
N4 C5 1.360(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(4) . ?
C29 C28 1.381(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(5) . ?
C22 C21 1.376(4) . ?
C31 N1 1.373(3) . ?
C31 C30 1.471(4) . ?
C31 C32 1.390(4) . ?
N1 C35 1.338(3) . ?
N3 C21 1.346(3) . ?
N3 C25 1.371(3) . ?
C26 C27 1.393(4) . ?
C26 C25 1.469(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.506(4) . ?
C6 C7 1.517(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(4) . ?
C4 C3 1.375(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.380(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.395(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.379(4) . ?
C34 C35 1.382(4) . ?
C33 H33 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.379(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(4) . ?
C21 H21 0.9300 . ?
C28 H28 0.9300 . ?
C35 H35 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.381(4) . ?
C3 H3 0.9300 . ?
O2S H2SA 0.900(19) . ?
O2S H2SB 0.898(19) . ?
O1S H1SA 0.897(19) . ?
O1S H1SB 0.897(19) . ?
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
O2S H2SB O1S_$2 0.898(19) 1.99(2) 2.881(4) 169(5) 2_667
O1S H1SA O2_$1 0.897(19) 1.91(2) 2.763(3) 159(4) 2_557
O1S H1SB O2 0.897(19) 1.97(2) 2.849(3) 166(4) .
O2S H2SA Cl1 0.900(19) 2.52(2) 3.383(3) 162(4) .
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
Ru1 O1 C7 O2 -175.9(2) . . . . ?
Ru1 O1 C7 C6 2.0(3) . . . . ?
Ru1 N2 C30 C29 -175.28(17) . . . . ?
Ru1 N2 C30 C31 2.6(3) . . . . ?
Ru1 N2 C26 C27 176.10(18) . . . . ?
Ru1 N2 C26 C25 -3.7(3) . . . . ?
Ru1 N4 C1 C2 168.7(2) . . . . ?
Ru1 N4 C5 C6 16.5(3) . . . . ?
Ru1 N4 C5 C4 -166.4(2) . . . . ?
Ru1 N1 C35 C34 179.68(19) . . . . ?
Ru1 N3 C21 C22 179.44(19) . . . . ?
Ru1 N3 C25 C26 1.7(2) . . . . ?
Ru1 N3 C25 C24 -178.40(18) . . . . ?
N2 C26 C27 C28 -0.8(4) . . . . ?
N2 C26 C25 N3 1.1(3) . . . . ?
N2 C26 C25 C24 -178.8(2) . . . . ?
N4 C1 C2 C3 -1.9(5) . . . . ?
C22 C23 C24 C25 -0.9(4) . . . . ?
C31 N1 C35 C34 -2.0(4) . . . . ?
C31 C32 C33 C34 -1.3(4) . . . . ?
N1 C31 C30 N2 -3.6(3) . . . . ?
N1 C31 C30 C29 174.1(2) . . . . ?
N1 C31 C32 C33 -0.7(4) . . . . ?
C30 N2 C26 C27 0.3(3) . . . . ?
C30 N2 C26 C25 -179.5(2) . . . . ?
C30 C29 C28 C27 0.2(4) . . . . ?
C30 C31 N1 Ru1 2.9(2) . . . . ?
C30 C31 N1 C35 -175.7(2) . . . . ?
C30 C31 C32 C33 177.1(2) . . . . ?
C26 N2 C30 C29 0.5(3) . . . . ?
C26 N2 C30 C31 178.3(2) . . . . ?
C26 C27 C28 C29 0.6(4) . . . . ?
C23 C22 C21 N3 0.5(4) . . . . ?
C23 C24 C25 N3 -1.8(4) . . . . ?
C23 C24 C25 C26 178.1(2) . . . . ?
C32 C31 N1 Ru1 -179.06(18) . . . . ?
C32 C31 N1 C35 2.3(3) . . . . ?
C32 C31 C30 N2 178.5(2) . . . . ?
C32 C31 C30 C29 -3.9(4) . . . . ?
C27 C26 C25 N3 -178.7(2) . . . . ?
C27 C26 C25 C24 1.4(4) . . . . ?
C33 C34 C35 N1 0.0(4) . . . . ?
C1 N4 C5 C6 -173.2(2) . . . . ?
C1 N4 C5 C4 3.9(4) . . . . ?
C1 C2 C3 C4 3.5(5) . . . . ?
C21 C22 C23 C24 1.6(4) . . . . ?
C21 N3 C25 C26 -176.1(2) . . . . ?
C21 N3 C25 C24 3.8(3) . . . . ?
C28 C29 C30 N2 -0.7(4) . . . . ?
C28 C29 C30 C31 -178.3(2) . . . . ?
C5 N4 C1 C2 -1.8(4) . . . . ?
C5 C6 C7 O1 50.0(4) . . . . ?
C5 C6 C7 O2 -132.0(3) . . . . ?
C5 C4 C3 C2 -1.5(5) . . . . ?
C35 C34 C33 C32 1.7(4) . . . . ?
C7 C6 C5 N4 -59.7(3) . . . . ?
C7 C6 C5 C4 123.1(3) . . . . ?
C25 N3 C21 C22 -3.2(4) . . . . ?
C25 C26 C27 C28 178.9(2) . . . . ?
C3 C4 C5 N4 -2.4(5) . . . . ?
C3 C4 C5 C6 174.7(3) . . . . ?
