#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:49:54 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299032 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/36/7063609.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_7063609
loop_
_publ_author_name
'Dhibar, Papu'
'Chandra, Anushri'
'Paul, Piyali'
'Bhattacharya, Samaresh'
_publ_section_title
;
 Ancillary ligand-induced variation in electronic spectral and catalytic
 properties of heteroleptic ONO-pincer complexes of ruthenium
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2674
_journal_page_last               2684
_journal_paper_doi               10.1039/D4NJ04996A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C35 H26 N3 O4 P Ru, 2(H2 O)'
_chemical_formula_sum            'C35 H30 N3 O6 P Ru'
_chemical_formula_weight         720.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-01-02
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2024.11.28 svn.r8fff1792 for OlexSys, GUI svn.r6697)
;
_audit_update_record
;
2025-01-10 deposited with the CCDC.	2025-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.3(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.4(3)
_cell_length_b                   15.1(4)
_cell_length_c                   19.2(5)
_cell_measurement_reflns_used    167
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.225
_cell_measurement_theta_min      1.725
_cell_volume                     3241(15)
_computing_data_collection       'Bruker APEX-III SMART CCD'
_computing_data_reduction        'Bruker APEX-III SMART CCD'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31581
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.725
_exptl_absorpt_coefficient_mu    0.579
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         6048
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0703
_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)+(0.0203P)²+18.1306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1618
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4467
_reflns_number_total             6048
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj04996a2.cif
_cod_data_source_block           sb_pd_11_0m_a
_cod_depositor_comments
'Adding full bibliography for 7063607--7063610.cif.'
_cod_original_cell_volume        3262(150)
_cod_database_code               7063609
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H10C-O100_$1
 1 with sigma of 0.1
3. Rigid body (RIGU) restrains
 C18, C23, C22, C21, C20, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Riding coordinates:
 O101(H10C,H10D)
4.b Free rotating group:
 O100(H10A,H10B)
4.c Aromatic/amide H refined with riding coordinates:
 C31(H31), C3(H3), C4(H4), C5(H5), C17(H17), C16(H16), C15(H15), C14(H14),
 C8(H8), C9(H9), C10(H10), C11(H11), C23(H23), C22(H22), C21(H21), C20(H20),
 C19(H19), C35(H35), C34(H34), C33(H33), C32(H32), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.46770(5) 0.60897(3) 0.32351(3) 0.03657(17) Uani 1 1 d . . . . .
P1 P 0.57994(16) 0.60509(12) 0.23364(10) 0.0409(4) Uani 1 1 d . . . . .
O1 O 0.3070(4) 0.6042(3) 0.2437(2) 0.0439(11) Uani 1 1 d . . . . .
N1 N 0.4300(5) 0.7360(3) 0.3086(3) 0.0375(13) Uani 1 1 d . . . . .
O3 O 0.6016(4) 0.6672(3) 0.4029(2) 0.0448(12) Uani 1 1 d . . . . .
O4 O 0.6609(5) 0.7978(4) 0.4514(3) 0.0662(16) Uani 1 1 d . . . . .
O2 O 0.1824(5) 0.6937(4) 0.1726(3) 0.0626(15) Uani 1 1 d . . . . .
N3 N 0.4954(5) 0.4766(4) 0.3546(3) 0.0419(14) Uani 1 1 d . . . . .
O100 O 0.1322(8) 0.5803(5) 0.0550(4) 0.102(3) Uani 1 1 d G . . . .
H10A H 0.159932 0.620990 0.084057 0.153 Uiso 1 1 d G U . . .
H10B H 0.058295 0.592029 0.042882 0.153 Uiso 1 1 d G U . . .
O101 O -0.1251(9) 0.5867(6) 0.0250(6) 0.167(4) Uani 1 1 d . . . . .
H10C H -0.144934 0.537862 0.004157 0.250 Uiso 1 1 d DR U . . .
H10D H -0.183594 0.599962 0.044237 0.250 Uiso 1 1 d R U . . .
N2 N 0.3585(5) 0.5965(4) 0.3999(3) 0.0481(15) Uani 1 1 d . . . . .
C31 C 0.7979(6) 0.5977(4) 0.3294(4) 0.0417(16) Uani 1 1 d . . . . .
H31 H 0.749534 0.589745 0.362559 0.050 Uiso 1 1 calc R U . . .
C24 C 0.5484(6) 0.7012(5) 0.1741(4) 0.0414(17) Uani 1 1 d . . . . .
C1 C 0.2675(6) 0.6808(5) 0.2214(4) 0.0449(17) Uani 1 1 d . . . . .
C2 C 0.3338(6) 0.7601(5) 0.2604(4) 0.0460(18) Uani 1 1 d . . . . .
C3 C 0.3006(7) 0.8476(5) 0.2517(4) 0.056(2) Uani 1 1 d . . . . .
H3 H 0.234803 0.864506 0.217646 0.067 Uiso 1 1 calc R U . . .
C4 C 0.3687(8) 0.9104(5) 0.2956(5) 0.064(2) Uani 1 1 d . . . . .
H4 H 0.347675 0.969721 0.290975 0.077 Uiso 1 1 calc R U . . .
C5 C 0.4677(8) 0.8846(5) 0.3462(4) 0.061(2) Uani 1 1 d . . . . .
H5 H 0.513736 0.926190 0.374989 0.073 Uiso 1 1 calc R U . . .
C6 C 0.4957(6) 0.7959(4) 0.3524(4) 0.0419(17) Uani 1 1 d . . . . .
C7 C 0.5945(6) 0.7518(5) 0.4064(4) 0.0451(17) Uani 1 1 d . . . . .
C17 C 0.5712(7) 0.4182(5) 0.3327(4) 0.0518(19) Uani 1 1 d . . . . .
H17 H 0.614289 0.436430 0.298974 0.062 Uiso 1 1 calc R U . . .
C16 C 0.5865(8) 0.3331(5) 0.3585(5) 0.059(2) Uani 1 1 d . . . . .
H16 H 0.639846 0.295368 0.342621 0.071 Uiso 1 1 calc R U . . .
C15 C 0.5229(8) 0.3041(5) 0.4078(5) 0.064(2) Uani 1 1 d . . . . .
H15 H 0.532437 0.246687 0.425292 0.077 Uiso 1 1 calc R U . . .
C14 C 0.4446(8) 0.3615(5) 0.4310(4) 0.055(2) Uani 1 1 d . . . . .
H14 H 0.400344 0.342736 0.464020 0.066 Uiso 1 1 calc R U . . .
C13 C 0.4320(6) 0.4484(4) 0.4045(4) 0.0411(17) Uani 1 1 d . . . . .
C12 C 0.3566(6) 0.5143(5) 0.4297(4) 0.0423(17) Uani 1 1 d . . . . .
C8 C 0.2922(7) 0.6607(5) 0.4215(4) 0.054(2) Uani 1 1 d . . . . .
H8 H 0.293265 0.716722 0.401810 0.065 Uiso 1 1 calc R U . . .
C9 C 0.2222(7) 0.6468(6) 0.4723(4) 0.062(2) Uani 1 1 d . . . . .
H9 H 0.177530 0.692629 0.486079 0.074 Uiso 1 1 calc R U . . .
C10 C 0.2202(8) 0.5636(6) 0.5019(4) 0.065(2) Uani 1 1 d . . . . .
H10 H 0.173962 0.552721 0.535723 0.078 Uiso 1 1 calc R U . . .
C11 C 0.2870(7) 0.4975(5) 0.4806(4) 0.0523(19) Uani 1 1 d . . . . .
H11 H 0.286257 0.441288 0.500038 0.063 Uiso 1 1 calc R U . . .
C18 C 0.5495(7) 0.5097(5) 0.1721(4) 0.0510(18) Uani 1 1 d . . . . .
C23 C 0.6350(10) 0.4668(8) 0.1433(7) 0.112(5) Uani 1 1 d . . . . .
H23 H 0.713542 0.486463 0.154243 0.135 Uiso 1 1 calc R U . . .
C22 C 0.6071(11) 0.3952(10) 0.0986(9) 0.160(7) Uani 1 1 d . . . . .
H22 H 0.666170 0.367403 0.079538 0.193 Uiso 1 1 calc R U . . .
C21 C 0.4913(12) 0.3651(9) 0.0825(8) 0.146(6) Uani 1 1 d . . . . .
H21 H 0.471489 0.317129 0.052304 0.175 Uiso 1 1 calc R U . . .
C20 C 0.4085(10) 0.4050(8) 0.1102(7) 0.107(4) Uani 1 1 d . . . . .
H20 H 0.330320 0.384697 0.098659 0.128 Uiso 1 1 calc R U . . .
C19 C 0.4347(9) 0.4767(6) 0.1561(6) 0.083(3) Uani 1 1 d . . . . .
H19 H 0.374977 0.502263 0.176023 0.100 Uiso 1 1 calc R U . . .
C30 C 0.7454(6) 0.6084(5) 0.2598(4) 0.0474(17) Uani 1 1 d . . . . .
C35 C 0.8170(7) 0.6222(5) 0.2104(5) 0.063(2) Uani 1 1 d . . . . .
H35 H 0.782166 0.631093 0.162988 0.076 Uiso 1 1 calc R U . . .
C34 C 0.9391(7) 0.6227(5) 0.2310(5) 0.066(2) Uani 1 1 d . . . . .
H34 H 0.986592 0.630541 0.197373 0.079 Uiso 1 1 calc R U . . .
C33 C 0.9936(8) 0.6112(6) 0.3042(6) 0.077(3) Uani 1 1 d . . . . .
H33 H 1.076164 0.612415 0.318505 0.092 Uiso 1 1 calc R U . . .
C32 C 0.9224(7) 0.5984(6) 0.3528(5) 0.070(2) Uani 1 1 d . . . . .
H32 H 0.955752 0.590213 0.400493 0.084 Uiso 1 1 calc R U . . .
C25 C 0.6025(7) 0.7818(5) 0.1977(4) 0.0515(19) Uani 1 1 d . . . . .
H25 H 0.662088 0.783386 0.238295 0.062 Uiso 1 1 calc R U . . .
C26 C 0.5678(8) 0.8591(6) 0.1608(5) 0.066(2) Uani 1 1 d . . . . .
H26 H 0.603493 0.912228 0.177502 0.080 Uiso 1 1 calc R U . . .
C27 C 0.4816(9) 0.8583(7) 0.1002(6) 0.079(3) Uani 1 1 d . . . . .
H27 H 0.459296 0.910402 0.075441 0.095 Uiso 1 1 calc R U . . .
C28 C 0.4277(8) 0.7782(7) 0.0759(5) 0.070(3) Uani 1 1 d . . . . .
H28 H 0.369250 0.777127 0.034730 0.084 Uiso 1 1 calc R U . . .
C29 C 0.4602(7) 0.7010(6) 0.1124(4) 0.058(2) Uani 1 1 d . . . . .
H29 H 0.423222 0.648272 0.095862 0.069 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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 P1 89(2) . . y
N1 Ru1 P1 93.0(5) . . y
N1 Ru1 O1 78.3(5) . . y
N1 Ru1 O3 78.9(12) . . y
N1 Ru1 N3 170.4(4) . . y
N1 Ru1 N2 92.6(6) . . y
O3 Ru1 P1 97(2) . . y
O3 Ru1 O1 156.7(7) . . y
N3 Ru1 P1 96.5(7) . . y
N3 Ru1 O1 103.4(6) . . y
N3 Ru1 O3 98.3(13) . . y
N3 Ru1 N2 78.0(6) . . y
N2 Ru1 P1 172.7(3) . . y
N2 Ru1 O1 87(2) . . y
N2 Ru1 O3 89(2) . . y
C24 P1 Ru1 111.7(12) . . ?
C24 P1 C18 103(2) . . ?
C24 P1 C30 102.2(5) . . ?
C18 P1 Ru1 115.3(12) . . ?
C18 P1 C30 104.3(5) . . ?
C30 P1 Ru1 118.3(15) . . ?
C1 O1 Ru1 113.7(9) . . ?
C2 N1 Ru1 119.3(5) . . ?
C2 N1 C6 121.6(15) . . ?
C6 N1 Ru1 118.7(14) . . ?
C7 O3 Ru1 114.0(9) . . ?
C17 N3 Ru1 127.0(12) . . ?
C17 N3 C13 117.9(15) . . ?
C13 N3 Ru1 115.1(8) . . ?
H10A O100 H10B 104.5 . . ?
H10C O101 H10D 104.5 . . ?
C12 N2 Ru1 115.6(8) . . ?
C8 N2 Ru1 126.5(12) . . ?
C8 N2 C12 118.0(16) . . ?
C30 C31 H31 118.8 . . ?
C30 C31 C32 122.4(8) . . ?
C32 C31 H31 118.8 . . ?
C25 C24 P1 117.8(17) . . ?
C29 C24 P1 123.1(12) . . ?
C29 C24 C25 118.4(10) . . ?
O1 C1 C2 115.8(18) . . ?
O2 C1 O1 124.9(8) . . ?
O2 C1 C2 119.4(14) . . ?
N1 C2 C1 112.6(15) . . ?
N1 C2 C3 120.9(7) . . ?
C3 C2 C1 126.5(16) . . ?
C2 C3 H3 121.0 . . ?
C2 C3 C4 118.1(16) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(16) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.3(8) . . ?
C6 C5 H5 120.8 . . ?
N1 C6 C5 120.3(15) . . ?
N1 C6 C7 112.0(18) . . ?
C5 C6 C7 127.7(8) . . ?
O3 C7 C6 116.4(10) . . ?
O4 C7 O3 123.9(11) . . ?
O4 C7 C6 119.7(17) . . ?
N3 C17 H17 118.7 . . ?
N3 C17 C16 122.6(15) . . ?
C16 C17 H17 118.7 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.0(10) . . ?
C15 C16 H16 120.0 . . ?
C16 C15 H15 120.5 . . ?
C16 C15 C14 119.0(16) . . ?
C14 C15 H15 120.5 . . ?
C15 C14 H14 120.1 . . ?
C15 C14 C13 119.8(15) . . ?
C13 C14 H14 120.1 . . ?
N3 C13 C14 120.8(9) . . ?
N3 C13 C12 116.3(15) . . ?
C14 C13 C12 122.8(15) . . ?
N2 C12 C13 114.9(16) . . ?
N2 C12 C11 121.0(9) . . ?
C11 C12 C13 124.0(14) . . ?
N2 C8 H8 118.6 . . ?
N2 C8 C9 122.8(14) . . ?
C9 C8 H8 118.6 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.9(10) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(17) . . ?
C11 C10 H10 120.4 . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.1(14) . . ?
C10 C11 H11 119.9 . . ?
C23 C18 P1 124.4(13) . . ?
C23 C18 C19 117.3(17) . . ?
C19 C18 P1 118.3(8) . . ?
C18 C23 H23 119.2 . . ?
C18 C23 C22 121.7(16) . . ?
C22 C23 H23 119.2 . . ?
C23 C22 H22 120.2 . . ?
C21 C22 C23 119.6(12) . . ?
C21 C22 H22 120.2 . . ?
C22 C21 H21 120.3 . . ?
C20 C21 C22 119.5(18) . . ?
C20 C21 H21 120.3 . . ?
C21 C20 H20 119.0 . . ?
C21 C20 C19 122.0(15) . . ?
C19 C20 H20 119.0 . . ?
C18 C19 C20 119.9(10) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C31 C30 P1 119.3(7) . . ?
C31 C30 C35 119.0(19) . . ?
C35 C30 P1 121.6(16) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.4(17) . . ?
C34 C35 H35 119.8 . . ?
C35 C34 H34 119.9 . . ?
C35 C34 C33 120.2(9) . . ?
C33 C34 H34 119.9 . . ?
C34 C33 H33 120.5 . . ?
C32 C33 C34 119.0(19) . . ?
C32 C33 H33 120.5 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 118.9(17) . . ?
C33 C32 H32 120.5 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(18) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 120.9(13) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.1(11) . . ?
C28 C27 H27 120.4 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(18) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.5(12) . . ?
C28 C29 H29 119.7 . . ?
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 P1 2.35(5) . y
Ru1 O1 2.15(4) . y
Ru1 N1 1.98(5) . y
Ru1 O3 2.13(4) . y
Ru1 N3 2.10(5) . y
Ru1 N2 2.11(4) . y
P1 C24 1.84(4) . ?
P1 C18 1.86(4) . ?
P1 C30 1.86(5) . ?
O1 C1 1.29(3) . ?
N1 C2 1.34(3) . ?
N1 C6 1.36(2) . ?
O3 C7 1.29(4) . ?
O4 C7 1.25(2) . ?
O2 C1 1.23(2) . ?
N3 C17 1.36(2) . ?
N3 C13 1.38(3) . ?
O100 H10A 0.8500 . ?
O100 H10B 0.8500 . ?
O101 H10C 0.8500 . ?
O101 H10D 0.8500 . ?
N2 C12 1.37(3) . ?
N2 C8 1.35(2) . ?
C31 H31 0.9300 . ?
C31 C30 1.36(3) . ?
C31 C32 1.41(4) . ?
C24 C25 1.40(3) . ?
C24 C29 1.40(3) . ?
C1 C2 1.54(3) . ?
C2 C3 1.38(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.40(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.40(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.38(4) . ?
C6 C7 1.53(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.38(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.37(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.38(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.41(3) . ?
C13 C12 1.46(3) . ?
C12 C11 1.40(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.39(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.38(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.37(3) . ?
C11 H11 0.9300 . ?
C18 C23 1.38(3) . ?
C18 C19 1.38(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.38(3) . ?
C22 H22 0.9300 . ?
C22 C21 1.38(3) . ?
C21 H21 0.9300 . ?
C21 C20 1.32(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.39(3) . ?
C19 H19 0.9300 . ?
C30 C35 1.39(3) . ?
C35 H35 0.9300 . ?
C35 C34 1.37(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.43(4) . ?
C33 H33 0.9300 . ?
C33 C32 1.37(3) . ?
C32 H32 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.38(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.37(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.40(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.38(3) . ?
C29 H29 0.9300 . ?
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 P1 C24 C25 78.6(19) . . . . ?
Ru1 P1 C24 C29 -91.2(19) . . . . ?
Ru1 P1 C18 C23 -143.6(12) . . . . ?
Ru1 P1 C18 C19 33.6(11) . . . . ?
Ru1 P1 C30 C31 11.2(8) . . . . ?
Ru1 P1 C30 C35 -168.3(7) . . . . ?
Ru1 O1 C1 O2 174.5(6) . . . . ?
Ru1 O1 C1 C2 -5.9(8) . . . . ?
Ru1 N1 C2 C1 -1.6(8) . . . . ?
Ru1 N1 C2 C3 176.0(6) . . . . ?
Ru1 N1 C6 C5 -176.4(6) . . . . ?
Ru1 N1 C6 C7 2.0(8) . . . . ?
Ru1 O3 C7 O4 176.6(6) . . . . ?
Ru1 O3 C7 C6 -2.0(8) . . . . ?
Ru1 N3 C17 C16 177.4(6) . . . . ?
Ru1 N3 C13 C14 -178.6(5) . . . . ?
Ru1 N3 C13 C12 -1.2(7) . . . . ?
Ru1 N2 C12 C13 0.8(7) . . . . ?
Ru1 N2 C12 C11 -179.6(5) . . . . ?
Ru1 N2 C8 C9 179.9(6) . . . . ?
P1 C24 C25 C26 -169.6(6) . . . . ?
P1 C24 C29 C28 169.8(7) . . . . ?
P1 C18 C23 C22 179.0(12) . . . . ?
P1 C18 C19 C20 -179.9(9) . . . . ?
P1 C30 C35 C34 -178.8(6) . . . . ?
O1 C1 C2 N1 5.1(9) . . . . ?
O1 C1 C2 C3 -172.3(8) . . . . ?
N1 C2 C3 C4 -1.2(12) . . . . ?
N1 C6 C7 O3 0.1(9) . . . . ?
N1 C6 C7 O4 -178.5(7) . . . . ?
O2 C1 C2 N1 -175.2(7) . . . . ?
O2 C1 C2 C3 7.4(12) . . . . ?
N3 C17 C16 C15 0.7(12) . . . . ?
N3 C13 C12 N2 0.3(8) . . . . ?
N3 C13 C12 C11 -179.4(6) . . . . ?
N2 C12 C11 C10 -0.5(11) . . . . ?
N2 C8 C9 C10 0.0(12) . . . . ?
C31 C30 C35 C34 1.7(12) . . . . ?
C24 P1 C18 C23 94.3(11) . . . . ?
C24 P1 C18 C19 -88.5(11) . . . . ?
C24 P1 C30 C31 134.2(9) . . . . ?
C24 P1 C30 C35 -45.3(10) . . . . ?
C24 C25 C26 C27 -1.1(13) . . . . ?
C1 C2 C3 C4 176.0(7) . . . . ?
C2 N1 C6 C5 -2.9(11) . . . . ?
C2 N1 C6 C7 175.5(6) . . . . ?
C2 C3 C4 C5 0.5(13) . . . . ?
C3 C4 C5 C6 -0.9(13) . . . . ?
C4 C5 C6 N1 2.0(12) . . . . ?
C4 C5 C6 C7 -176.1(7) . . . . ?
C5 C6 C7 O3 178.4(8) . . . . ?
C5 C6 C7 O4 -0.3(12) . . . . ?
C6 N1 C2 C1 -175.1(6) . . . . ?
C6 N1 C2 C3 2.5(11) . . . . ?
C17 N3 C13 C14 -0.7(9) . . . . ?
C17 N3 C13 C12 176.7(6) . . . . ?
C17 C16 C15 C14 -0.3(12) . . . . ?
C16 C15 C14 C13 -0.6(12) . . . . ?
C15 C14 C13 N3 1.1(10) . . . . ?
C15 C14 C13 C12 -176.1(7) . . . . ?
C14 C13 C12 N2 177.6(6) . . . . ?
C14 C13 C12 C11 -2.0(11) . . . . ?
C13 N3 C17 C16 -0.2(11) . . . . ?
C13 C12 C11 C10 179.1(7) . . . . ?
C12 N2 C8 C9 -0.3(11) . . . . ?
C8 N2 C12 C13 -179.1(6) . . . . ?
C8 N2 C12 C11 0.6(10) . . . . ?
C8 C9 C10 C11 0.1(12) . . . . ?
C9 C10 C11 C12 0.1(12) . . . . ?
C18 P1 C24 C25 -156.9(8) . . . . ?
C18 P1 C24 C29 33.3(9) . . . . ?
C18 P1 C30 C31 -118.5(15) . . . . ?
C18 P1 C30 C35 62.0(16) . . . . ?
C18 C23 C22 C21 0(3) . . . . ?
C23 C18 C19 C20 -2.6(16) . . . . ?
C23 C22 C21 C20 0(3) . . . . ?
C22 C21 C20 C19 -1(3) . . . . ?
C21 C20 C19 C18 2(2) . . . . ?
C19 C18 C23 C22 2(2) . . . . ?
C30 P1 C24 C25 -48.8(9) . . . . ?
C30 P1 C24 C29 141.4(9) . . . . ?
C30 P1 C18 C23 -12.1(11) . . . . ?
C30 P1 C18 C19 165.0(9) . . . . ?
C30 C31 C32 C33 0.8(13) . . . . ?
C30 C35 C34 C33 -1.6(13) . . . . ?
C35 C34 C33 C32 1.0(14) . . . . ?
C34 C33 C32 C31 -0.6(14) . . . . ?
C32 C31 C30 P1 179.2(6) . . . . ?
C32 C31 C30 C35 -1.3(12) . . . . ?
C25 C24 C29 C28 0.0(12) . . . . ?
C25 C26 C27 C28 0.6(14) . . . . ?
C26 C27 C28 C29 0.1(15) . . . . ?
C27 C28 C29 C24 -0.5(14) . . . . ?
C29 C24 C25 C26 0.7(11) . . . . ?
