#------------------------------------------------------------------------------
#$Date: 2025-07-06 18:58:47 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300821 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/85/7718528.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_7718528
loop_
_publ_author_name
'Ma, Chong'
'Xia, Yihao'
'Ding, Xue'
'Qin, Lei'
'Zheng, Zhiping'
_publ_section_title
;
 Hydrogen production via aqueous-phase reforming of methanol catalyzed by
 ruthenium(ii) complexes with Schiff-base pincer ligands
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              7785
_journal_page_last               7792
_journal_paper_doi               10.1039/D5DT00387C
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C49 H54 Cl2 N3 P Ru, C H2 Cl2'
_chemical_formula_sum            'C50 H56 Cl4 N3 P Ru'
_chemical_formula_weight         972.81
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-01-24
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-25 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                98.8008(17)
_cell_angle_beta                 100.834(3)
_cell_angle_gamma                92.670(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8192(6)
_cell_length_b                   12.7886(7)
_cell_length_c                   17.5557(8)
_cell_measurement_reflns_used    2536
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      3.63
_cell_volume                     2350.6(2)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            78585
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         2.395
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.632
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0864 before and 0.0629 after correction. The Ratio of minimum to maximum transmission is 0.9062. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.068
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         10777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0281P)²+3.2133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0768
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9647
_reflns_number_total             10777
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00387c2.cif
_cod_data_source_block           mc_shiyan196_0m
_cod_depositor_comments
'Adding full bibliography for 7718527--7718528.cif.'
_cod_database_code               7718528
_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_max   0.958
_shelx_estimated_absorpt_t_min   0.883
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C10(H10), C22(H22), C29(H29)
2.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C13(H13), C15(H15), C16(H16), C17(H17), C19(H19),
 C25(H25), C26(H26), C27(H27), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37),
  C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46),
 C47(H47), C48(H48), C49(H49)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C)
;
_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 0.14506(2) 0.24330(2) 0.21416(2) 0.00976(5) Uani 1 1 d . . . . .
Cl1 Cl -0.06742(4) 0.18143(4) 0.14483(3) 0.01445(9) Uani 1 1 d . . . . .
Cl2 Cl 0.36468(4) 0.28977(4) 0.26882(3) 0.01447(9) Uani 1 1 d . . . . .
P1 P 0.09802(4) 0.34217(4) 0.33360(3) 0.01248(10) Uani 1 1 d . . . . .
N1 N 0.17335(14) 0.08557(12) 0.24091(9) 0.0117(3) Uani 1 1 d . . . . .
N2 N 0.18283(14) 0.16531(12) 0.11517(9) 0.0122(3) Uani 1 1 d . . . . .
N3 N 0.14451(14) 0.36475(12) 0.14260(9) 0.0125(3) Uani 1 1 d . . . . .
C1 C -0.1435(2) 0.05437(17) 0.35198(13) 0.0224(4) Uani 1 1 d . . . . .
H1A H -0.222540 0.071571 0.320672 0.034 Uiso 1 1 calc R U . . .
H1B H -0.108955 0.115205 0.392834 0.034 Uiso 1 1 calc R U . . .
H1C H -0.159696 -0.007286 0.376651 0.034 Uiso 1 1 calc R U . . .
C2 C -0.04873(18) 0.02889(16) 0.29872(12) 0.0164(4) Uani 1 1 d . . . . .
H2 H -0.042176 0.088862 0.268864 0.020 Uiso 1 1 calc R U . . .
C3 C -0.0982(2) -0.07244(19) 0.23903(13) 0.0250(5) Uani 1 1 d . . . . .
H3A H -0.102119 -0.132895 0.266947 0.038 Uiso 1 1 calc R U . . .
H3B H -0.041208 -0.085579 0.201912 0.038 Uiso 1 1 calc R U . . .
H3C H -0.182788 -0.063313 0.210252 0.038 Uiso 1 1 calc R U . . .
C4 C 0.08217(18) 0.01475(14) 0.34285(11) 0.0137(4) Uani 1 1 d . . . . .
C5 C 0.09905(19) -0.03187(15) 0.41057(11) 0.0167(4) Uani 1 1 d . . . . .
H5 H 0.028126 -0.046828 0.432957 0.020 Uiso 1 1 calc R U . . .
C6 C 0.2173(2) -0.05678(16) 0.44580(11) 0.0184(4) Uani 1 1 d . . . . .
H6 H 0.227082 -0.088188 0.492026 0.022 Uiso 1 1 calc R U . . .
C7 C 0.32105(19) -0.03570(16) 0.41335(11) 0.0175(4) Uani 1 1 d . . . . .
H7 H 0.401471 -0.054357 0.437218 0.021 Uiso 1 1 calc R U . . .
C8 C 0.31028(18) 0.01246(15) 0.34621(11) 0.0145(4) Uani 1 1 d . . . . .
C9 C 0.18952(18) 0.03824(14) 0.31224(11) 0.0130(3) Uani 1 1 d . . . . .
C10 C 0.42996(18) 0.03490(16) 0.31515(12) 0.0171(4) Uani 1 1 d . . . . .
H10 H 0.408136 0.076578 0.271345 0.021 Uiso 1 1 calc R U . . .
C11 C 0.4806(2) -0.06937(19) 0.28232(15) 0.0285(5) Uani 1 1 d . . . . .
H11A H 0.498272 -0.113079 0.323764 0.043 Uiso 1 1 calc R U . . .
H11B H 0.558431 -0.053599 0.263929 0.043 Uiso 1 1 calc R U . . .
H11C H 0.417385 -0.107917 0.238350 0.043 Uiso 1 1 calc R U . . .
C12 C 0.53183(19) 0.10089(18) 0.37954(13) 0.0229(4) Uani 1 1 d . . . . .
H12A H 0.496026 0.163866 0.403347 0.034 Uiso 1 1 calc R U . . .
H12B H 0.602460 0.122920 0.356381 0.034 Uiso 1 1 calc R U . . .
H12C H 0.562014 0.057986 0.419976 0.034 Uiso 1 1 calc R U . . .
C13 C 0.19120(18) 0.02061(15) 0.18011(11) 0.0144(4) Uani 1 1 d . . . . .
H13 H 0.203468 -0.051734 0.183531 0.017 Uiso 1 1 calc R U . . .
C14 C 0.19217(18) 0.05982(15) 0.10704(11) 0.0151(4) Uani 1 1 d . . . . .
C15 C 0.1998(2) -0.00002(16) 0.03499(12) 0.0211(4) Uani 1 1 d . . . . .
H15 H 0.205959 -0.074536 0.029889 0.025 Uiso 1 1 calc R U . . .
C16 C 0.1983(2) 0.05186(17) -0.02946(12) 0.0247(5) Uani 1 1 d . . . . .
H16 H 0.204843 0.013087 -0.079032 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1873(2) 0.16052(17) -0.02068(12) 0.0234(4) Uani 1 1 d . . . . .
H17 H 0.186078 0.196911 -0.064074 0.028 Uiso 1 1 calc R U . . .
C18 C 0.17793(19) 0.21549(16) 0.05267(11) 0.0163(4) Uani 1 1 d . . . . .
C19 C 0.16027(19) 0.32735(15) 0.07218(11) 0.0161(4) Uani 1 1 d . . . . .
H19 H 0.160203 0.372719 0.034087 0.019 Uiso 1 1 calc R U . . .
C20 C 0.13717(18) 0.47950(15) 0.15414(11) 0.0142(4) Uani 1 1 d . . . . .
C21 C 0.24807(18) 0.54559(16) 0.16183(11) 0.0167(4) Uani 1 1 d . . . . .
C22 C 0.37879(18) 0.50428(17) 0.16505(12) 0.0186(4) Uani 1 1 d . . . . .
H22 H 0.371515 0.427752 0.170767 0.022 Uiso 1 1 calc R U . . .
C23 C 0.4743(2) 0.5630(2) 0.23624(14) 0.0288(5) Uani 1 1 d . . . . .
H23A H 0.488471 0.637213 0.230062 0.043 Uiso 1 1 calc R U . . .
H23B H 0.554219 0.529243 0.239945 0.043 Uiso 1 1 calc R U . . .
H23C H 0.441277 0.560065 0.284228 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4257(2) 0.5110(2) 0.08853(13) 0.0293(5) Uani 1 1 d . . . . .
H24A H 0.366538 0.468659 0.044179 0.044 Uiso 1 1 calc R U . . .
H24B H 0.509257 0.483477 0.091964 0.044 Uiso 1 1 calc R U . . .
H24C H 0.431242 0.585144 0.080590 0.044 Uiso 1 1 calc R U . . .
C25 C 0.2359(2) 0.65456(17) 0.16621(14) 0.0247(5) Uani 1 1 d . . . . .
H25 H 0.309166 0.701120 0.171632 0.030 Uiso 1 1 calc R U . . .
C26 C 0.1193(2) 0.69631(17) 0.16284(15) 0.0289(5) Uani 1 1 d . . . . .
H26 H 0.113316 0.770644 0.165846 0.035 Uiso 1 1 calc R U . . .
C27 C 0.0116(2) 0.62935(17) 0.15507(14) 0.0240(4) Uani 1 1 d . . . . .
H27 H -0.067849 0.658612 0.152922 0.029 Uiso 1 1 calc R U . . .
C28 C 0.01749(18) 0.52011(16) 0.15036(12) 0.0166(4) Uani 1 1 d . . . . .
C29 C -0.10128(18) 0.44649(16) 0.13768(12) 0.0191(4) Uani 1 1 d . . . . .
H29 H -0.078781 0.384220 0.164252 0.023 Uiso 1 1 calc R U . . .
C30 C -0.1477(2) 0.4045(2) 0.04931(14) 0.0286(5) Uani 1 1 d . . . . .
H30A H -0.164594 0.464378 0.021094 0.043 Uiso 1 1 calc R U . . .
H30B H -0.225287 0.358222 0.041677 0.043 Uiso 1 1 calc R U . . .
H30C H -0.082650 0.364177 0.028954 0.043 Uiso 1 1 calc R U . . .
C31 C -0.2077(2) 0.49750(19) 0.17260(15) 0.0279(5) Uani 1 1 d . . . . .
H31A H -0.175496 0.528707 0.227768 0.042 Uiso 1 1 calc R U . . .
H31B H -0.276450 0.443369 0.169357 0.042 Uiso 1 1 calc R U . . .
H31C H -0.239210 0.553120 0.143057 0.042 Uiso 1 1 calc R U . . .
C32 C 0.14071(18) 0.28426(14) 0.42464(11) 0.0142(4) Uani 1 1 d . . . . .
C33 C 0.0609(2) 0.28337(15) 0.47921(12) 0.0180(4) Uani 1 1 d . . . . .
H33 H -0.021815 0.306266 0.467407 0.022 Uiso 1 1 calc R U . . .
C34 C 0.1028(2) 0.24897(16) 0.55060(12) 0.0214(4) Uani 1 1 d . . . . .
H34 H 0.048163 0.248592 0.587065 0.026 Uiso 1 1 calc R U . . .
C35 C 0.2230(2) 0.21534(17) 0.56911(12) 0.0224(4) Uani 1 1 d . . . . .
H35 H 0.251801 0.194195 0.618579 0.027 Uiso 1 1 calc R U . . .
C36 C 0.3010(2) 0.21289(16) 0.51444(12) 0.0204(4) Uani 1 1 d . . . . .
H36 H 0.383007 0.188532 0.526167 0.024 Uiso 1 1 calc R U . . .
C37 C 0.25976(19) 0.24588(15) 0.44273(11) 0.0170(4) Uani 1 1 d . . . . .
H37 H 0.313292 0.242294 0.405413 0.020 Uiso 1 1 calc R U . . .
C38 C -0.06413(18) 0.37540(15) 0.34073(11) 0.0150(4) Uani 1 1 d . . . . .
C39 C -0.08853(19) 0.46301(16) 0.39294(12) 0.0183(4) Uani 1 1 d . . . . .
H39 H -0.020734 0.511901 0.421402 0.022 Uiso 1 1 calc R U . . .
C40 C -0.2112(2) 0.47909(17) 0.40351(12) 0.0210(4) Uani 1 1 d . . . . .
H40 H -0.226530 0.539217 0.438541 0.025 Uiso 1 1 calc R U . . .
C41 C -0.31133(19) 0.40743(17) 0.36296(12) 0.0200(4) Uani 1 1 d . . . . .
H41 H -0.394890 0.418314 0.370219 0.024 Uiso 1 1 calc R U . . .
C42 C -0.28791(19) 0.31990(17) 0.31182(12) 0.0195(4) Uani 1 1 d . . . . .
H42 H -0.355721 0.270496 0.284135 0.023 Uiso 1 1 calc R U . . .
C43 C -0.16537(18) 0.30417(16) 0.30090(11) 0.0166(4) Uani 1 1 d . . . . .
H43 H -0.150641 0.243945 0.265744 0.020 Uiso 1 1 calc R U . . .
C44 C 0.18914(18) 0.47333(15) 0.36473(11) 0.0143(4) Uani 1 1 d . . . . .
C45 C 0.13777(19) 0.56433(16) 0.34062(12) 0.0178(4) Uani 1 1 d . . . . .
H45 H 0.056498 0.558406 0.307682 0.021 Uiso 1 1 calc R U . . .
C46 C 0.2045(2) 0.66317(16) 0.36439(13) 0.0220(4) Uani 1 1 d . . . . .
H46 H 0.168155 0.724306 0.348088 0.026 Uiso 1 1 calc R U . . .
C47 C 0.3240(2) 0.67297(17) 0.41187(13) 0.0236(4) Uani 1 1 d . . . . .
H47 H 0.368696 0.740839 0.428557 0.028 Uiso 1 1 calc R U . . .
C48 C 0.3783(2) 0.58359(17) 0.43496(12) 0.0217(4) Uani 1 1 d . . . . .
H48 H 0.460537 0.589756 0.466707 0.026 Uiso 1 1 calc R U . . .
C49 C 0.31043(19) 0.48431(16) 0.41097(11) 0.0176(4) Uani 1 1 d . . . . .
H49 H 0.347760 0.423145 0.426487 0.021 Uiso 1 1 calc R U . . .
Cl1S Cl 0.55697(8) 0.08071(6) 0.13499(5) 0.0527(2) Uani 1 1 d . . . . .
Cl2S Cl 0.53204(8) 0.21162(8) 0.01169(5) 0.0617(2) Uani 1 1 d . . . . .
C1S C 0.5776(3) 0.2085(2) 0.11342(16) 0.0418(6) Uani 1 1 d . . . . .
H1SA H 0.667520 0.234849 0.131335 0.050 Uiso 1 1 calc R U . . .
H1SB H 0.526983 0.256477 0.142588 0.050 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'
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'
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
Cl1 Ru1 P1 99.644(16) . . ?
Cl2 Ru1 Cl1 172.345(16) . . ?
Cl2 Ru1 P1 87.958(16) . . ?
N1 Ru1 Cl1 89.23(4) . . ?
N1 Ru1 Cl2 87.98(4) . . ?
N1 Ru1 P1 104.40(4) . . ?
N2 Ru1 Cl1 80.22(5) . . ?
N2 Ru1 Cl2 92.20(5) . . ?
N2 Ru1 P1 178.66(5) . . ?
N2 Ru1 N1 76.93(6) . . ?
N2 Ru1 N3 77.56(6) . . ?
N3 Ru1 Cl1 89.20(4) . . ?
N3 Ru1 Cl2 90.22(4) . . ?
N3 Ru1 P1 101.11(4) . . ?
N3 Ru1 N1 154.34(6) . . ?
C32 P1 Ru1 116.86(6) . . ?
C32 P1 C44 100.17(8) . . ?
C38 P1 Ru1 121.57(6) . . ?
C38 P1 C32 99.56(9) . . ?
C38 P1 C44 102.49(9) . . ?
C44 P1 Ru1 113.05(6) . . ?
C9 N1 Ru1 135.03(12) . . ?
C13 N1 Ru1 111.69(12) . . ?
C13 N1 C9 112.93(15) . . ?
C14 N2 Ru1 119.77(12) . . ?
C14 N2 C18 120.28(16) . . ?
C18 N2 Ru1 119.03(13) . . ?
C19 N3 Ru1 111.86(12) . . ?
C19 N3 C20 112.05(15) . . ?
C20 N3 Ru1 136.00(12) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2 108.1 . . ?
C1 C2 C3 109.31(17) . . ?
C3 C2 H2 108.1 . . ?
C4 C2 C1 113.70(17) . . ?
C4 C2 H2 108.1 . . ?
C4 C2 C3 109.36(16) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C2 121.01(17) . . ?
C5 C4 C9 117.97(17) . . ?
C9 C4 C2 120.70(16) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.28(18) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.73(18) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.57(18) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C9 117.55(17) . . ?
C7 C8 C10 118.21(17) . . ?
C9 C8 C10 124.23(17) . . ?
C4 C9 N1 118.68(16) . . ?
C8 C9 N1 119.38(16) . . ?
C8 C9 C4 121.86(17) . . ?
C8 C10 H10 108.3 . . ?
C8 C10 C11 110.56(17) . . ?
C8 C10 C12 111.13(16) . . ?
C11 C10 H10 108.3 . . ?
C12 C10 H10 108.3 . . ?
C12 C10 C11 110.28(17) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13 120.4 . . ?
N1 C13 C14 119.19(17) . . ?
C14 C13 H13 120.4 . . ?
N2 C14 C13 111.79(16) . . ?
N2 C14 C15 121.47(17) . . ?
C15 C14 C13 126.74(18) . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.55(19) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.54(18) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.5 . . ?
C16 C17 C18 119.07(19) . . ?
C18 C17 H17 120.5 . . ?
N2 C18 C17 121.04(18) . . ?
N2 C18 C19 112.02(16) . . ?
C17 C18 C19 126.93(18) . . ?
N3 C19 C18 119.06(17) . . ?
N3 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C21 C20 N3 118.93(16) . . ?
C21 C20 C28 122.10(17) . . ?
C28 C20 N3 118.73(17) . . ?
C20 C21 C22 123.51(17) . . ?
C25 C21 C20 117.37(18) . . ?
C25 C21 C22 119.12(18) . . ?
C21 C22 H22 107.7 . . ?
C21 C22 C23 111.64(17) . . ?
C21 C22 C24 111.14(17) . . ?
C23 C22 H22 107.7 . . ?
C23 C22 C24 110.72(18) . . ?
C24 C22 H22 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 119.2 . . ?
C26 C25 C21 121.5(2) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.34(19) . . ?
C28 C27 H27 119.3 . . ?
C20 C28 C29 120.96(17) . . ?
C27 C28 C20 117.77(18) . . ?
C27 C28 C29 121.20(18) . . ?
C28 C29 H29 107.6 . . ?
C28 C29 C30 110.11(17) . . ?
C28 C29 C31 113.55(18) . . ?
C30 C29 H29 107.6 . . ?
C31 C29 H29 107.6 . . ?
C31 C29 C30 110.10(18) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 P1 122.48(15) . . ?
C37 C32 P1 119.17(14) . . ?
C37 C32 C33 118.23(18) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.16(19) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 120.94(19) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.22(19) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.34(19) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 119.5 . . ?
C36 C37 C32 121.03(18) . . ?
C36 C37 H37 119.5 . . ?
C39 C38 P1 122.13(15) . . ?
C43 C38 P1 119.12(14) . . ?
C43 C38 C39 118.21(17) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.72(19) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.31(18) . . ?
C41 C40 H40 119.8 . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.37(18) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.32(19) . . ?
C43 C42 H42 119.8 . . ?
C38 C43 C42 121.05(18) . . ?
C38 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C45 C44 P1 120.21(15) . . ?
C49 C44 P1 121.62(15) . . ?
C49 C44 C45 118.15(18) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.71(19) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.33(19) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0(2) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.3 . . ?
C47 C48 C49 119.3(2) . . ?
C49 C48 H48 120.3 . . ?
C44 C49 C48 121.40(19) . . ?
C44 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
Cl1S C1S Cl2S 112.01(16) . . ?
Cl1S C1S H1SA 109.2 . . ?
Cl1S C1S H1SB 109.2 . . ?
Cl2S C1S H1SA 109.2 . . ?
Cl2S C1S H1SB 109.2 . . ?
H1SA C1S H1SB 107.9 . . ?
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 2.4241(5) . ?
Ru1 Cl2 2.3993(5) . ?
Ru1 P1 2.4300(5) . ?
Ru1 N1 2.1624(15) . ?
Ru1 N2 1.9891(15) . ?
Ru1 N3 2.1415(15) . ?
P1 C32 1.8528(19) . ?
P1 C38 1.8465(19) . ?
P1 C44 1.8565(19) . ?
N1 C9 1.458(2) . ?
N1 C13 1.299(2) . ?
N2 C14 1.345(2) . ?
N2 C18 1.347(2) . ?
N3 C19 1.301(2) . ?
N3 C20 1.458(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.526(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.541(3) . ?
C2 C4 1.514(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.396(3) . ?
C4 C9 1.407(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.384(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.400(3) . ?
C8 C9 1.407(3) . ?
C8 C10 1.528(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.537(3) . ?
C10 C12 1.536(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.449(3) . ?
C14 C15 1.393(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(3) . ?
C18 C19 1.449(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.408(3) . ?
C20 C28 1.411(3) . ?
C21 C22 1.527(3) . ?
C21 C25 1.398(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.532(3) . ?
C22 C24 1.535(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C26 1.387(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(3) . ?
C28 C29 1.517(3) . ?
C29 H29 1.0000 . ?
C29 C30 1.541(3) . ?
C29 C31 1.529(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.406(3) . ?
C32 C37 1.398(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.394(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.390(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.403(3) . ?
C38 C43 1.394(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.388(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.394(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.402(3) . ?
C44 C49 1.396(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.390(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.390(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.401(3) . ?
C49 H49 0.9500 . ?
Cl1S C1S 1.747(3) . ?
Cl2S C1S 1.768(3) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
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 C32 C33 -137.83(14) . . . . ?
Ru1 P1 C32 C37 46.32(17) . . . . ?
Ru1 P1 C38 C39 -154.50(14) . . . . ?
Ru1 P1 C38 C43 34.08(18) . . . . ?
Ru1 P1 C44 C45 93.03(15) . . . . ?
Ru1 P1 C44 C49 -85.68(16) . . . . ?
Ru1 N1 C9 C4 78.5(2) . . . . ?
Ru1 N1 C9 C8 -104.68(19) . . . . ?
Ru1 N1 C13 C14 1.0(2) . . . . ?
Ru1 N2 C14 C13 -8.8(2) . . . . ?
Ru1 N2 C14 C15 170.37(15) . . . . ?
Ru1 N2 C18 C17 -171.52(16) . . . . ?
Ru1 N2 C18 C19 7.5(2) . . . . ?
Ru1 N3 C19 C18 -1.3(2) . . . . ?
Ru1 N3 C20 C21 103.1(2) . . . . ?
Ru1 N3 C20 C28 -82.4(2) . . . . ?
P1 C32 C33 C34 -173.29(15) . . . . ?
P1 C32 C37 C36 172.69(15) . . . . ?
P1 C38 C39 C40 -172.58(16) . . . . ?
P1 C38 C43 C42 172.46(15) . . . . ?
P1 C44 C45 C46 179.18(15) . . . . ?
P1 C44 C49 C48 -179.34(15) . . . . ?
N1 C13 C14 N2 4.7(3) . . . . ?
N1 C13 C14 C15 -174.5(2) . . . . ?
N2 C14 C15 C16 0.3(3) . . . . ?
N2 C18 C19 N3 -3.7(3) . . . . ?
N3 C20 C21 C22 -4.9(3) . . . . ?
N3 C20 C21 C25 174.78(18) . . . . ?
N3 C20 C28 C27 -174.82(18) . . . . ?
N3 C20 C28 C29 2.3(3) . . . . ?
C1 C2 C4 C5 35.4(3) . . . . ?
C1 C2 C4 C9 -151.20(18) . . . . ?
C2 C4 C5 C6 172.09(18) . . . . ?
C2 C4 C9 N1 5.5(3) . . . . ?
C2 C4 C9 C8 -171.21(17) . . . . ?
C3 C2 C4 C5 -87.1(2) . . . . ?
C3 C2 C4 C9 86.3(2) . . . . ?
C4 C5 C6 C7 -0.3(3) . . . . ?
C5 C4 C9 N1 179.14(16) . . . . ?
C5 C4 C9 C8 2.4(3) . . . . ?
C5 C6 C7 C8 1.3(3) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C6 C7 C8 C10 178.82(18) . . . . ?
C7 C8 C9 N1 -178.17(17) . . . . ?
C7 C8 C9 C4 -1.5(3) . . . . ?
C7 C8 C10 C11 68.1(2) . . . . ?
C7 C8 C10 C12 -54.7(2) . . . . ?
C9 N1 C13 C14 -173.22(16) . . . . ?
C9 C4 C5 C6 -1.5(3) . . . . ?
C9 C8 C10 C11 -112.7(2) . . . . ?
C9 C8 C10 C12 124.5(2) . . . . ?
C10 C8 C9 N1 2.6(3) . . . . ?
C10 C8 C9 C4 179.33(18) . . . . ?
C13 N1 C9 C4 -109.04(19) . . . . ?
C13 N1 C9 C8 67.8(2) . . . . ?
C13 C14 C15 C16 179.4(2) . . . . ?
C14 N2 C18 C17 -2.5(3) . . . . ?
C14 N2 C18 C19 176.49(17) . . . . ?
C14 C15 C16 C17 -1.0(3) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C16 C17 C18 N2 1.8(3) . . . . ?
C16 C17 C18 C19 -177.1(2) . . . . ?
C17 C18 C19 N3 175.2(2) . . . . ?
C18 N2 C14 C13 -177.77(17) . . . . ?
C18 N2 C14 C15 1.4(3) . . . . ?
C19 N3 C20 C21 -73.2(2) . . . . ?
C19 N3 C20 C28 101.4(2) . . . . ?
C20 N3 C19 C18 175.91(17) . . . . ?
C20 C21 C22 C23 -128.3(2) . . . . ?
C20 C21 C22 C24 107.6(2) . . . . ?
C20 C21 C25 C26 -0.3(3) . . . . ?
C20 C28 C29 C30 -83.5(2) . . . . ?
C20 C28 C29 C31 152.48(19) . . . . ?
C21 C20 C28 C27 -0.5(3) . . . . ?
C21 C20 C28 C29 176.69(18) . . . . ?
C21 C25 C26 C27 0.1(4) . . . . ?
C22 C21 C25 C26 179.4(2) . . . . ?
C25 C21 C22 C23 52.1(3) . . . . ?
C25 C21 C22 C24 -72.1(3) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C26 C27 C28 C20 0.3(3) . . . . ?
C26 C27 C28 C29 -176.8(2) . . . . ?
C27 C28 C29 C30 93.5(2) . . . . ?
C27 C28 C29 C31 -30.4(3) . . . . ?
C28 C20 C21 C22 -179.19(18) . . . . ?
C28 C20 C21 C25 0.4(3) . . . . ?
C32 P1 C38 C39 75.61(18) . . . . ?
C32 P1 C38 C43 -95.81(16) . . . . ?
C32 P1 C44 C45 -141.85(16) . . . . ?
C32 P1 C44 C49 39.44(17) . . . . ?
C32 C33 C34 C35 0.1(3) . . . . ?
C33 C32 C37 C36 -3.3(3) . . . . ?
C33 C34 C35 C36 -2.0(3) . . . . ?
C34 C35 C36 C37 1.3(3) . . . . ?
C35 C36 C37 C32 1.4(3) . . . . ?
C37 C32 C33 C34 2.6(3) . . . . ?
C38 P1 C32 C33 -4.96(18) . . . . ?
C38 P1 C32 C37 179.19(15) . . . . ?
C38 P1 C44 C45 -39.58(17) . . . . ?
C38 P1 C44 C49 141.71(16) . . . . ?
C38 C39 C40 C41 0.8(3) . . . . ?
C39 C38 C43 C42 0.7(3) . . . . ?
C39 C40 C41 C42 -0.1(3) . . . . ?
C40 C41 C42 C43 -0.3(3) . . . . ?
C41 C42 C43 C38 0.0(3) . . . . ?
C43 C38 C39 C40 -1.1(3) . . . . ?
C44 P1 C32 C33 99.70(17) . . . . ?
C44 P1 C32 C37 -76.15(16) . . . . ?
C44 P1 C38 C39 -27.13(18) . . . . ?
C44 P1 C38 C43 161.44(15) . . . . ?
C44 C45 C46 C47 0.7(3) . . . . ?
C45 C44 C49 C48 1.9(3) . . . . ?
C45 C46 C47 C48 0.9(3) . . . . ?
C46 C47 C48 C49 -1.0(3) . . . . ?
C47 C48 C49 C44 -0.4(3) . . . . ?
C49 C44 C45 C46 -2.1(3) . . . . ?
