#------------------------------------------------------------------------------
#$Date: 2022-03-05 00:20:33 +0200 (Sat, 05 Mar 2022) $
#$Revision: 273397 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/12/7061239.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_7061239
loop_
_publ_author_name
'Kumah, Robert T.'
'Vijayan, Paranthaman'
'Ojwach, Stephen O.'
_publ_section_title
;
 Carboxamide carbonyl-ruthenium(ii) complexes: detailed structural and
 mechanistic studies in the transfer hydrogenation of ketones
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3146
_journal_page_last               3155
_journal_paper_doi               10.1039/D1NJ05657C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C49 H38 N4 O2 P2 Ru S, C H2 Cl2'
_chemical_formula_sum            'C50 H40 Cl2 N4 O2 P2 Ru S'
_chemical_formula_weight         994.83
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2021-05-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-05-28 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.929(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1017(6)
_cell_length_b                   13.8083(7)
_cell_length_c                   27.2988(14)
_cell_measurement_reflns_used    9720
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      2.56
_cell_volume                     4463.2(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.05
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            78016
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.165
_diffrn_reflns_theta_min         1.525
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       plate
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.629
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         10882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0270
_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)+(0.0246P)²+4.4989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0661
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9591
_reflns_number_total             10882
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj05657c2.cif
_cod_data_source_block           Ru2
_cod_depositor_comments
'Adding full bibliography for 7061239--7061241.cif.'
_cod_database_code               7061239
_shelx_shelxl_version_number     2016/6
_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   0.951
_shelx_estimated_absorpt_t_min   0.803
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), 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)
;
_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 0.79166(2) 0.10671(2) 0.15987(2) 0.00991(4) Uani 1 1 d . . . . .
H H 0.7832(16) 0.2135(15) 0.1758(7) 0.021(5) Uiso 1 1 d . . . . .
S1 S 0.84307(4) -0.23067(3) 0.11213(2) 0.01884(9) Uani 1 1 d . . . . .
P1 P 0.98509(3) 0.12714(3) 0.19630(2) 0.01215(8) Uani 1 1 d . . . . .
P2 P 0.59430(3) 0.12486(3) 0.13339(2) 0.01160(8) Uani 1 1 d . . . . .
O1 O 0.77604(11) -0.19431(9) 0.19404(5) 0.0207(3) Uani 1 1 d . . . . .
O2 O 0.82543(10) 0.17863(9) 0.06022(4) 0.0205(3) Uani 1 1 d . . . . .
N1 N 0.76346(11) 0.05308(10) 0.22894(5) 0.0117(3) Uani 1 1 d . . . . .
N2 N 0.79796(11) -0.05269(10) 0.15151(5) 0.0126(3) Uani 1 1 d . . . . .
N3 N 0.83514(11) -0.05912(11) 0.07084(5) 0.0153(3) Uani 1 1 d . . . . .
N4 N 0.72319(12) -0.03437(11) 0.31641(5) 0.0188(3) Uani 1 1 d . . . . .
C1 C 0.74802(13) 0.10613(12) 0.26800(6) 0.0145(3) Uani 1 1 d . . . . .
H1 H 0.750486 0.174793 0.266277 0.017 Uiso 1 1 calc R U . . .
C2 C 0.72835(14) 0.06148(13) 0.31121(6) 0.0174(3) Uani 1 1 d . . . . .
H2 H 0.718114 0.101306 0.338301 0.021 Uiso 1 1 calc R U . . .
C3 C 0.73878(14) -0.08633(13) 0.27688(6) 0.0172(3) Uani 1 1 d . . . . .
H3 H 0.735801 -0.154955 0.278750 0.021 Uiso 1 1 calc R U . . .
C4 C 0.75902(13) -0.04454(12) 0.23351(6) 0.0132(3) Uani 1 1 d . . . . .
C5 C 0.77833(13) -0.10495(12) 0.19059(6) 0.0138(3) Uani 1 1 d . . . . .
C6 C 0.82244(13) -0.10337(12) 0.11159(6) 0.0136(3) Uani 1 1 d . . . . .
C7 C 0.86420(14) -0.12448(13) 0.03708(6) 0.0172(3) Uani 1 1 d . . . . .
C8 C 0.88469(15) -0.10010(16) -0.01008(7) 0.0240(4) Uani 1 1 d . . . . .
H8 H 0.877998 -0.035015 -0.021589 0.029 Uiso 1 1 calc R U . . .
C9 C 0.91490(16) -0.17310(17) -0.03948(7) 0.0298(5) Uani 1 1 d . . . . .
H9 H 0.927768 -0.157617 -0.071744 0.036 Uiso 1 1 calc R U . . .
C10 C 0.92694(17) -0.26891(17) -0.02291(7) 0.0305(5) Uani 1 1 d . . . . .
H10 H 0.948588 -0.317246 -0.043842 0.037 Uiso 1 1 calc R U . . .
C11 C 0.90770(16) -0.29427(15) 0.02365(7) 0.0268(4) Uani 1 1 d . . . . .
H11 H 0.916321 -0.359302 0.035161 0.032 Uiso 1 1 calc R U . . .
C12 C 0.87518(14) -0.22127(14) 0.05322(6) 0.0198(4) Uani 1 1 d . . . . .
C13 C 0.81348(13) 0.14925(12) 0.09827(6) 0.0143(3) Uani 1 1 d . . . . .
C14 C 1.08203(13) 0.02879(12) 0.18874(6) 0.0148(3) Uani 1 1 d . . . . .
C15 C 1.06335(14) -0.01395(13) 0.14154(7) 0.0182(3) Uani 1 1 d . . . . .
H15 H 1.005259 0.010341 0.115591 0.022 Uiso 1 1 calc R U . . .
C16 C 1.12861(15) -0.09164(14) 0.13192(7) 0.0230(4) Uani 1 1 d . . . . .
H16 H 1.114272 -0.120674 0.099680 0.028 Uiso 1 1 calc R U . . .
C17 C 1.21469(15) -0.12694(14) 0.16930(8) 0.0230(4) Uani 1 1 d . . . . .
H17 H 1.258823 -0.180555 0.162906 0.028 Uiso 1 1 calc R U . . .
C18 C 1.23575(14) -0.08352(14) 0.21591(7) 0.0214(4) Uani 1 1 d . . . . .
H18 H 1.295250 -0.107059 0.241442 0.026 Uiso 1 1 calc R U . . .
C19 C 1.17064(14) -0.00559(13) 0.22585(7) 0.0192(4) Uani 1 1 d . . . . .
H19 H 1.186519 0.024232 0.257896 0.023 Uiso 1 1 calc R U . . .
C20 C 1.00548(13) 0.14422(13) 0.26405(6) 0.0158(3) Uani 1 1 d . . . . .
C21 C 1.00985(14) 0.06419(15) 0.29595(7) 0.0211(4) Uani 1 1 d . . . . .
H21 H 1.011793 0.000598 0.282879 0.025 Uiso 1 1 calc R U . . .
C22 C 1.01136(16) 0.07714(17) 0.34653(7) 0.0279(4) Uani 1 1 d . . . . .
H22 H 1.016383 0.022556 0.368056 0.033 Uiso 1 1 calc R U . . .
C23 C 1.00554(16) 0.16972(17) 0.36570(7) 0.0308(5) Uani 1 1 d . . . . .
H23 H 1.005088 0.178271 0.400192 0.037 Uiso 1 1 calc R U . . .
C24 C 1.00039(16) 0.24961(16) 0.33463(7) 0.0276(4) Uani 1 1 d . . . . .
H24 H 0.996569 0.312917 0.347809 0.033 Uiso 1 1 calc R U . . .
C25 C 1.00083(14) 0.23706(14) 0.28414(7) 0.0204(4) Uani 1 1 d . . . . .
H25 H 0.997943 0.292105 0.263038 0.024 Uiso 1 1 calc R U . . .
C26 C 1.05395(14) 0.23359(12) 0.17521(6) 0.0143(3) Uani 1 1 d . . . . .
C27 C 1.16989(14) 0.23329(13) 0.17603(6) 0.0182(3) Uani 1 1 d . . . . .
H27 H 1.214012 0.178011 0.188017 0.022 Uiso 1 1 calc R U . . .
C28 C 1.22082(15) 0.31370(14) 0.15935(7) 0.0222(4) Uani 1 1 d . . . . .
H28 H 1.299443 0.312632 0.159647 0.027 Uiso 1 1 calc R U . . .
C29 C 1.15782(16) 0.39542(14) 0.14229(6) 0.0221(4) Uani 1 1 d . . . . .
H29 H 1.193222 0.450025 0.130965 0.026 Uiso 1 1 calc R U . . .
C30 C 1.04302(16) 0.39717(13) 0.14183(6) 0.0203(4) Uani 1 1 d . . . . .
H30 H 0.999768 0.453315 0.130615 0.024 Uiso 1 1 calc R U . . .
C31 C 0.99123(14) 0.31621(13) 0.15787(6) 0.0169(3) Uani 1 1 d . . . . .
H31 H 0.912349 0.317284 0.156996 0.020 Uiso 1 1 calc R U . . .
C32 C 0.54492(14) 0.23298(12) 0.09578(6) 0.0144(3) Uani 1 1 d . . . . .
C33 C 0.61682(14) 0.31037(13) 0.09216(6) 0.0178(3) Uani 1 1 d . . . . .
H33 H 0.694168 0.306546 0.108287 0.021 Uiso 1 1 calc R U . . .
C34 C 0.57658(16) 0.39318(14) 0.06519(7) 0.0229(4) Uani 1 1 d . . . . .
H34 H 0.626525 0.445240 0.062824 0.028 Uiso 1 1 calc R U . . .
C35 C 0.46385(17) 0.39970(14) 0.04183(7) 0.0253(4) Uani 1 1 d . . . . .
H35 H 0.436391 0.456043 0.023284 0.030 Uiso 1 1 calc R U . . .
C36 C 0.39112(16) 0.32369(15) 0.04560(7) 0.0250(4) Uani 1 1 d . . . . .
H36 H 0.313606 0.328404 0.029840 0.030 Uiso 1 1 calc R U . . .
C37 C 0.43085(15) 0.24089(14) 0.07221(7) 0.0199(4) Uani 1 1 d . . . . .
H37 H 0.380412 0.189162 0.074496 0.024 Uiso 1 1 calc R U . . .
C38 C 0.52529(13) 0.14123(13) 0.18643(6) 0.0150(3) Uani 1 1 d . . . . .
C39 C 0.51694(14) 0.23417(14) 0.20586(6) 0.0193(4) Uani 1 1 d . . . . .
H39 H 0.538674 0.288818 0.188932 0.023 Uiso 1 1 calc R U . . .
C40 C 0.47720(15) 0.24731(16) 0.24964(7) 0.0258(4) Uani 1 1 d . . . . .
H40 H 0.471822 0.310668 0.262511 0.031 Uiso 1 1 calc R U . . .
C41 C 0.44544(15) 0.16793(17) 0.27449(7) 0.0278(4) Uani 1 1 d . . . . .
H41 H 0.418060 0.176782 0.304387 0.033 Uiso 1 1 calc R U . . .
C42 C 0.45360(15) 0.07577(16) 0.25577(7) 0.0250(4) Uani 1 1 d . . . . .
H42 H 0.432020 0.021519 0.273035 0.030 Uiso 1 1 calc R U . . .
C43 C 0.49309(14) 0.06158(14) 0.21189(6) 0.0197(4) Uani 1 1 d . . . . .
H43 H 0.498155 -0.002024 0.199270 0.024 Uiso 1 1 calc R U . . .
C44 C 0.51722(14) 0.02556(12) 0.09671(6) 0.0149(3) Uani 1 1 d . . . . .
C45 C 0.57696(14) -0.02429(13) 0.06624(6) 0.0158(3) Uani 1 1 d . . . . .
H45 H 0.652340 -0.005695 0.065828 0.019 Uiso 1 1 calc R U . . .
C46 C 0.52804(16) -0.10092(13) 0.03639(6) 0.0203(4) Uani 1 1 d . . . . .
H46 H 0.570645 -0.135483 0.016543 0.024 Uiso 1 1 calc R U . . .
C47 C 0.41763(16) -0.12662(14) 0.03564(7) 0.0233(4) Uani 1 1 d . . . . .
H47 H 0.383735 -0.178527 0.015052 0.028 Uiso 1 1 calc R U . . .
C48 C 0.35616(15) -0.07642(14) 0.06507(7) 0.0236(4) Uani 1 1 d . . . . .
H48 H 0.279709 -0.093569 0.064079 0.028 Uiso 1 1 calc R U . . .
C49 C 0.40532(14) -0.00114(14) 0.09605(7) 0.0197(4) Uani 1 1 d . . . . .
H49 H 0.363117 0.031887 0.116609 0.024 Uiso 1 1 calc R U . . .
Cl1 Cl 0.82709(6) 0.45755(5) -0.00386(3) 0.05953(19) Uani 1 1 d . . . . .
Cl2 Cl 0.81714(6) 0.34382(5) -0.09404(3) 0.05698(19) Uani 1 1 d . . . . .
C50 C 0.7924(2) 0.34429(18) -0.03299(11) 0.0495(7) Uani 1 1 d . . . . .
H50A H 0.838314 0.293009 -0.013092 0.059 Uiso 1 1 calc R U . . .
H50B H 0.711839 0.329851 -0.034040 0.059 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'
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'
S S 0.1246 0.1234 '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
P1 Ru1 H 83.4(7) . . ?
P2 Ru1 H 82.2(7) . . ?
P2 Ru1 P1 165.307(16) . . ?
N1 Ru1 H 92.9(7) . . ?
N1 Ru1 P1 89.71(4) . . ?
N1 Ru1 P2 88.32(4) . . ?
N1 Ru1 N2 76.09(5) . . ?
N2 Ru1 H 169.0(7) . . ?
N2 Ru1 P1 96.30(4) . . ?
N2 Ru1 P2 97.36(4) . . ?
C13 Ru1 H 89.0(7) . . ?
C13 Ru1 P1 91.69(5) . . ?
C13 Ru1 P2 90.77(5) . . ?
C13 Ru1 N1 177.72(6) . . ?
C13 Ru1 N2 101.96(6) . . ?
C12 S1 C6 88.64(8) . . ?
C14 P1 Ru1 117.73(5) . . ?
C14 P1 C26 102.40(7) . . ?
C20 P1 Ru1 110.82(5) . . ?
C20 P1 C14 104.68(8) . . ?
C20 P1 C26 103.77(8) . . ?
C26 P1 Ru1 115.91(5) . . ?
C32 P2 Ru1 116.63(6) . . ?
C38 P2 Ru1 111.67(5) . . ?
C38 P2 C32 101.11(8) . . ?
C38 P2 C44 105.10(8) . . ?
C44 P2 Ru1 117.11(6) . . ?
C44 P2 C32 103.41(7) . . ?
C1 N1 Ru1 126.34(11) . . ?
C1 N1 C4 117.14(14) . . ?
C4 N1 Ru1 116.51(10) . . ?
C5 N2 Ru1 115.75(10) . . ?
C5 N2 C6 117.11(14) . . ?
C6 N2 Ru1 127.12(11) . . ?
C6 N3 C7 110.64(15) . . ?
C2 N4 C3 115.33(15) . . ?
N1 C1 H1 119.7 . . ?
N1 C1 C2 120.55(16) . . ?
C2 C1 H1 119.7 . . ?
N4 C2 C1 123.27(16) . . ?
N4 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
N4 C3 H3 118.5 . . ?
N4 C3 C4 122.99(16) . . ?
C4 C3 H3 118.5 . . ?
N1 C4 C3 120.71(15) . . ?
N1 C4 C5 117.84(14) . . ?
C3 C4 C5 121.45(15) . . ?
O1 C5 N2 127.11(15) . . ?
O1 C5 C4 119.13(15) . . ?
N2 C5 C4 113.75(14) . . ?
N2 C6 S1 123.31(12) . . ?
N3 C6 S1 115.42(12) . . ?
N3 C6 N2 121.24(15) . . ?
N3 C7 C8 124.87(17) . . ?
N3 C7 C12 115.55(15) . . ?
C8 C7 C12 119.57(16) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.42(19) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.65(18) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.75(18) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 121.0 . . ?
C10 C11 C12 118.0(2) . . ?
C12 C11 H11 121.0 . . ?
C7 C12 S1 109.70(13) . . ?
C11 C12 S1 128.67(16) . . ?
C11 C12 C7 121.63(17) . . ?
O2 C13 Ru1 177.70(15) . . ?
C15 C14 P1 115.64(12) . . ?
C15 C14 C19 118.71(16) . . ?
C19 C14 P1 125.65(13) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.81(16) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.15(18) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.50(17) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.69(17) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.09(17) . . ?
C18 C19 H19 120.0 . . ?
C21 C20 P1 120.43(14) . . ?
C25 C20 P1 120.40(13) . . ?
C25 C20 C21 118.56(16) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.50(19) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.14(19) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.11(18) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(2) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.74(18) . . ?
C24 C25 H25 119.6 . . ?
C27 C26 P1 120.69(13) . . ?
C31 C26 P1 120.58(12) . . ?
C31 C26 C27 118.72(15) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.21(17) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.60(17) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.82(17) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.81(17) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 119.6 . . ?
C30 C31 C26 120.83(16) . . ?
C30 C31 H31 119.6 . . ?
C33 C32 P2 121.72(12) . . ?
C33 C32 C37 118.52(16) . . ?
C37 C32 P2 119.66(13) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.78(16) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.05(18) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.77(17) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.41(17) . . ?
C37 C36 H36 119.8 . . ?
C32 C37 H37 119.8 . . ?
C36 C37 C32 120.46(17) . . ?
C36 C37 H37 119.8 . . ?
C39 C38 P2 119.58(13) . . ?
C43 C38 P2 121.06(14) . . ?
C43 C38 C39 118.89(16) . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.69(18) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 119.91(19) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 119.95(17) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.6 . . ?
C41 C42 C43 120.74(18) . . ?
C43 C42 H42 119.6 . . ?
C38 C43 H43 120.1 . . ?
C42 C43 C38 119.82(18) . . ?
C42 C43 H43 120.1 . . ?
C45 C44 P2 115.31(12) . . ?
C45 C44 C49 118.85(16) . . ?
C49 C44 P2 125.82(13) . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 121.04(16) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 120.1 . . ?
C47 C46 C45 119.89(17) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.78(17) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 H48 119.6 . . ?
C47 C48 C49 120.75(17) . . ?
C49 C48 H48 119.6 . . ?
C44 C49 H49 120.2 . . ?
C48 C49 C44 119.66(17) . . ?
C48 C49 H49 120.2 . . ?
Cl1 C50 H50A 109.4 . . ?
Cl1 C50 H50B 109.4 . . ?
Cl2 C50 Cl1 111.11(14) . . ?
Cl2 C50 H50A 109.4 . . ?
Cl2 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
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 H 1.55(2) . ?
Ru1 P1 2.3635(4) . ?
Ru1 P2 2.3613(4) . ?
Ru1 N1 2.1179(13) . ?
Ru1 N2 2.2158(14) . ?
Ru1 C13 1.8511(17) . ?
S1 C6 1.7752(17) . ?
S1 C12 1.7356(18) . ?
P1 C14 1.8339(17) . ?
P1 C20 1.8299(17) . ?
P1 C26 1.8397(17) . ?
P2 C32 1.8403(17) . ?
P2 C38 1.8289(17) . ?
P2 C44 1.8349(17) . ?
O1 C5 1.238(2) . ?
O2 C13 1.152(2) . ?
N1 C1 1.338(2) . ?
N1 C4 1.356(2) . ?
N2 C5 1.349(2) . ?
N2 C6 1.378(2) . ?
N3 C6 1.306(2) . ?
N3 C7 1.386(2) . ?
N4 C2 1.334(2) . ?
N4 C3 1.341(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.394(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.384(2) . ?
C4 C5 1.495(2) . ?
C7 C8 1.401(2) . ?
C7 C12 1.405(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.396(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.398(3) . ?
C14 C15 1.393(2) . ?
C14 C19 1.397(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.401(3) . ?
C20 C25 1.400(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(2) . ?
C26 C31 1.398(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.387(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(2) . ?
C32 C37 1.401(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.387(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.400(3) . ?
C38 C43 1.399(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.389(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.392(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.392(2) . ?
C44 C49 1.400(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.391(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.379(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.388(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.393(3) . ?
C49 H49 0.9500 . ?
Cl1 C50 1.765(3) . ?
Cl2 C50 1.753(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 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 C14 C15 41.42(14) . . . . ?
Ru1 P1 C14 C19 -138.45(13) . . . . ?
Ru1 P1 C20 C21 82.46(14) . . . . ?
Ru1 P1 C20 C25 -88.42(14) . . . . ?
Ru1 P1 C26 C27 -152.55(12) . . . . ?
Ru1 P1 C26 C31 27.19(15) . . . . ?
Ru1 P2 C32 C33 -13.59(16) . . . . ?
Ru1 P2 C32 C37 169.97(11) . . . . ?
Ru1 P2 C38 C39 86.21(13) . . . . ?
Ru1 P2 C38 C43 -85.82(14) . . . . ?
Ru1 P2 C44 C45 -32.08(14) . . . . ?
Ru1 P2 C44 C49 149.79(13) . . . . ?
Ru1 N1 C1 C2 178.95(11) . . . . ?
Ru1 N1 C4 C3 -178.75(12) . . . . ?
Ru1 N1 C4 C5 2.13(18) . . . . ?
Ru1 N2 C5 O1 178.97(14) . . . . ?
Ru1 N2 C5 C4 -1.71(17) . . . . ?
Ru1 N2 C6 S1 171.58(8) . . . . ?
Ru1 N2 C6 N3 -6.5(2) . . . . ?
P1 C14 C15 C16 -177.47(14) . . . . ?
P1 C14 C19 C18 177.50(13) . . . . ?
P1 C20 C21 C22 -172.06(13) . . . . ?
P1 C20 C25 C24 170.95(14) . . . . ?
P1 C26 C27 C28 179.11(13) . . . . ?
P1 C26 C31 C30 -179.99(13) . . . . ?
P2 C32 C33 C34 -177.31(14) . . . . ?
P2 C32 C37 C36 177.09(14) . . . . ?
P2 C38 C39 C40 -172.31(13) . . . . ?
P2 C38 C43 C42 172.08(13) . . . . ?
P2 C44 C45 C46 -179.77(13) . . . . ?
P2 C44 C49 C48 177.95(14) . . . . ?
N1 C1 C2 N4 -0.3(3) . . . . ?
N1 C4 C5 O1 179.16(15) . . . . ?
N1 C4 C5 N2 -0.2(2) . . . . ?
N3 C7 C8 C9 178.91(16) . . . . ?
N3 C7 C12 S1 2.08(19) . . . . ?
N3 C7 C12 C11 -177.88(16) . . . . ?
N4 C3 C4 N1 -0.3(3) . . . . ?
N4 C3 C4 C5 178.74(15) . . . . ?
C1 N1 C4 C3 0.3(2) . . . . ?
C1 N1 C4 C5 -178.83(13) . . . . ?
C2 N4 C3 C4 0.1(2) . . . . ?
C3 N4 C2 C1 0.2(2) . . . . ?
C3 C4 C5 O1 0.1(2) . . . . ?
C3 C4 C5 N2 -179.33(15) . . . . ?
C4 N1 C1 C2 0.0(2) . . . . ?
C5 N2 C6 S1 -6.6(2) . . . . ?
C5 N2 C6 N3 175.38(15) . . . . ?
C6 S1 C12 C7 -2.02(13) . . . . ?
C6 S1 C12 C11 177.94(18) . . . . ?
C6 N2 C5 O1 -2.7(2) . . . . ?
C6 N2 C5 C4 176.67(13) . . . . ?
C6 N3 C7 C8 -179.50(16) . . . . ?
C6 N3 C7 C12 -0.8(2) . . . . ?
C7 N3 C6 S1 -0.87(18) . . . . ?
C7 N3 C6 N2 177.31(14) . . . . ?
C7 C8 C9 C10 -1.0(3) . . . . ?
C8 C7 C12 S1 -179.15(13) . . . . ?
C8 C7 C12 C11 0.9(3) . . . . ?
C8 C9 C10 C11 0.7(3) . . . . ?
C9 C10 C11 C12 0.5(3) . . . . ?
C10 C11 C12 S1 178.81(15) . . . . ?
C10 C11 C12 C7 -1.2(3) . . . . ?
C12 S1 C6 N2 -176.40(14) . . . . ?
C12 S1 C6 N3 1.74(13) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
C14 P1 C20 C21 -45.44(15) . . . . ?
C14 P1 C20 C25 143.69(14) . . . . ?
C14 P1 C26 C27 -23.02(15) . . . . ?
C14 P1 C26 C31 156.72(13) . . . . ?
C14 C15 C16 C17 -0.9(3) . . . . ?
C15 C14 C19 C18 -2.4(3) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C17 C18 C19 C14 0.8(3) . . . . ?
C19 C14 C15 C16 2.4(3) . . . . ?
C20 P1 C14 C15 164.99(13) . . . . ?
C20 P1 C14 C19 -14.89(17) . . . . ?
C20 P1 C26 C27 85.71(14) . . . . ?
C20 P1 C26 C31 -94.55(14) . . . . ?
C20 C21 C22 C23 1.7(3) . . . . ?
C21 C20 C25 C24 -0.1(2) . . . . ?
C21 C22 C23 C24 -1.2(3) . . . . ?
C22 C23 C24 C25 0.1(3) . . . . ?
C23 C24 C25 C20 0.5(3) . . . . ?
C25 C20 C21 C22 -1.0(2) . . . . ?
C26 P1 C14 C15 -86.97(14) . . . . ?
C26 P1 C14 C19 93.15(16) . . . . ?
C26 P1 C20 C21 -152.47(13) . . . . ?
C26 P1 C20 C25 36.66(15) . . . . ?
C26 C27 C28 C29 0.8(3) . . . . ?
C27 C26 C31 C30 -0.2(2) . . . . ?
C27 C28 C29 C30 0.0(3) . . . . ?
C28 C29 C30 C31 -0.9(3) . . . . ?
C29 C30 C31 C26 1.0(3) . . . . ?
C31 C26 C27 C28 -0.6(2) . . . . ?
C32 P2 C38 C39 -38.50(15) . . . . ?
C32 P2 C38 C43 149.46(14) . . . . ?
C32 P2 C44 C45 97.68(13) . . . . ?
C32 P2 C44 C49 -80.45(16) . . . . ?
C32 C33 C34 C35 0.4(3) . . . . ?
C33 C32 C37 C36 0.5(3) . . . . ?
C33 C34 C35 C36 0.3(3) . . . . ?
C34 C35 C36 C37 -0.6(3) . . . . ?
C35 C36 C37 C32 0.2(3) . . . . ?
C37 C32 C33 C34 -0.8(3) . . . . ?
C38 P2 C32 C33 107.70(14) . . . . ?
C38 P2 C32 C37 -68.73(15) . . . . ?
C38 P2 C44 C45 -156.68(12) . . . . ?
C38 P2 C44 C49 25.19(17) . . . . ?
C38 C39 C40 C41 0.0(3) . . . . ?
C39 C38 C43 C42 0.0(2) . . . . ?
C39 C40 C41 C42 0.2(3) . . . . ?
C40 C41 C42 C43 -0.3(3) . . . . ?
C41 C42 C43 C38 0.2(3) . . . . ?
C43 C38 C39 C40 -0.1(2) . . . . ?
C44 P2 C32 C33 -143.65(14) . . . . ?
C44 P2 C32 C37 39.92(15) . . . . ?
C44 P2 C38 C39 -145.82(13) . . . . ?
C44 P2 C38 C43 42.14(15) . . . . ?
C44 C45 C46 C47 1.9(3) . . . . ?
C45 C44 C49 C48 -0.1(3) . . . . ?
C45 C46 C47 C48 -0.6(3) . . . . ?
C46 C47 C48 C49 -1.0(3) . . . . ?
C47 C48 C49 C44 1.4(3) . . . . ?
C49 C44 C45 C46 -1.5(2) . . . . ?
