#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:30:44 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293075 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/62/7716296.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_7716296
loop_
_publ_author_name
'Gourkhede, Rani'
'Kaur, Bhupinder'
'Kote, Basvaraj S.'
'Balakrishna, Maravanji S.'
_publ_section_title
;
 Arene displacement, C-H activation and acetonitrile insertion reactions
 enabled by coordination of a functionalized iminophosphorane to a
 RuII-p-cymene scaffold.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10693
_journal_page_last               10703
_journal_paper_doi               10.1039/d4dt00940a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C41 H41 Cl2 N P2 Ru'
_chemical_formula_sum            'C41 H41 Cl2 N P2 Ru'
_chemical_formula_weight         781.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-05-22
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-22 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.6520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.7777(2)
_cell_length_b                   11.30550(10)
_cell_length_c                   17.3485(2)
_cell_measurement_reflns_used    21486
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      32.5200
_cell_measurement_theta_min      2.1100
_cell_volume                     3619.47(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ     25.73 209.23   0.50    2.00  75.04 -15.82  31.50    --   367
  2  ω   -115.72  16.28   0.50    2.00    --  -15.82 -59.25 173.08  264
  3  ω   -115.72  16.28   0.50    2.00    --  -15.82 -59.25  20.08  264
  4  ω   -115.72  16.28   0.50    2.00    --  -15.82 -59.25 122.08  264
  5  φ    -49.73 133.77   0.50    2.00  13.01 -15.82 -31.50    --   367
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0150655000
_diffrn_orient_matrix_UB_12      0.0544847000
_diffrn_orient_matrix_UB_13      0.0153492000
_diffrn_orient_matrix_UB_21      -0.0194556000
_diffrn_orient_matrix_UB_22      0.0299758000
_diffrn_orient_matrix_UB_23      -0.0332469000
_diffrn_orient_matrix_UB_31      -0.0295229000
_diffrn_orient_matrix_UB_32      0.0080854000
_diffrn_orient_matrix_UB_33      0.0197765000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            82029
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_min         2.207
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.052
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         10519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0372
_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)+(0.0405P)²+2.9918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8791
_reflns_number_total             10519
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00940a2.cif
_cod_data_source_block           compound_7
_cod_depositor_comments
'Adding full bibliography for 7716295--7716298.cif.'
_cod_database_code               7716296
_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   0.965
_shelx_estimated_absorpt_t_min   0.940
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C39(H39)
1.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
1.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C38(H38), C37(H37), C35(H35), C25(H25), C31(H31), C34(H34), C3(H3),
 C27(H27), C12(H12), C21(H21), C2(H2), C28(H28), C16(H16), C8(H8), C17(H17),
 C24(H24), C29(H29), C15(H15), C30(H30), C9(H9), C23(H23), C14(H14), C11(H11),
 C10(H10), C4(H4), C6(H6), C5(H5), C22(H22)
1.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.392
_oxdiff_exptl_absorpt_empirical_full_min 0.272
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.09868(2) 0.52079(2) 0.39177(2) 0.01827(5) Uani 1 1 d . . . . .
Cl2 Cl 0.15286(3) 0.47362(5) 0.52440(3) 0.02635(11) Uani 1 1 d . . . . .
P2 P 0.21010(3) 0.46105(4) 0.36101(3) 0.01820(10) Uani 1 1 d . . . . .
Cl1 Cl 0.05888(3) 0.31676(4) 0.37957(3) 0.02829(11) Uani 1 1 d . . . . .
P1 P 0.32456(3) 0.25720(5) 0.39141(3) 0.02069(11) Uani 1 1 d . . . . .
N1 N 0.37207(9) 0.35296(16) 0.36117(11) 0.0256(4) Uani 1 1 d . . . . .
C26 C 0.20754(11) 0.42272(17) 0.25808(12) 0.0210(4) Uani 1 1 d . . . . .
C19 C 0.24605(11) 0.32963(17) 0.41731(12) 0.0215(4) Uani 1 1 d . . . . .
H19A H 0.258500 0.352613 0.473252 0.026 Uiso 1 1 calc R U . . .
H19B H 0.206563 0.270564 0.412640 0.026 Uiso 1 1 calc R U . . .
C18 C 0.38244(14) 0.0609(2) 0.48373(14) 0.0334(5) Uani 1 1 d . . . . .
H18 H 0.363489 0.011584 0.440441 0.040 Uiso 1 1 calc R U . . .
C38 C 0.08131(12) 0.64729(19) 0.29574(14) 0.0286(5) Uani 1 1 d . . . . .
H38 H 0.104821 0.652061 0.251832 0.034 Uiso 1 1 calc R U . . .
C37 C 0.11126(12) 0.70798(18) 0.36582(14) 0.0281(5) Uani 1 1 d . . . . .
H37 H 0.154001 0.753714 0.367767 0.034 Uiso 1 1 calc R U . . .
C20 C 0.27948(10) 0.57443(17) 0.38565(12) 0.0222(4) Uani 1 1 d . . . . .
C35 C 0.01245(11) 0.63476(19) 0.42651(13) 0.0272(4) Uani 1 1 d . . . . .
H35 H -0.011626 0.630968 0.470030 0.033 Uiso 1 1 calc R U . . .
C25 C 0.28321(12) 0.66863(19) 0.33448(14) 0.0278(4) Uani 1 1 d . . . . .
H25 H 0.250057 0.672904 0.286048 0.033 Uiso 1 1 calc R U . . .
C31 C 0.14811(12) 0.3580(2) 0.22000(13) 0.0282(4) Uani 1 1 d . . . . .
H31 H 0.110441 0.337312 0.247268 0.034 Uiso 1 1 calc R U . . .
C34 C -0.01662(11) 0.5758(2) 0.35770(14) 0.0289(5) Uani 1 1 d . . . . .
H34 H -0.060009 0.531658 0.355364 0.035 Uiso 1 1 calc R U . . .
C3 C 0.54732(14) 0.2473(2) 0.31723(14) 0.0345(5) Uani 1 1 d . . . . .
H3 H 0.570495 0.175465 0.307716 0.041 Uiso 1 1 calc R U . . .
C33 C 0.01714(12) 0.5799(2) 0.28997(14) 0.0294(5) Uani 1 1 d . . . . .
C1 C 0.44195(12) 0.3493(2) 0.34669(13) 0.0276(4) Uani 1 1 d . . . . .
C13 C 0.36982(11) 0.18191(19) 0.47939(13) 0.0241(4) Uani 1 1 d . . . . .
C36 C 0.07845(12) 0.70143(18) 0.43290(13) 0.0266(4) Uani 1 1 d . . . . .
C27 C 0.26259(11) 0.4515(2) 0.21674(13) 0.0254(4) Uani 1 1 d . . . . .
H27 H 0.304020 0.493819 0.242169 0.030 Uiso 1 1 calc R U . . .
C7 C 0.28642(11) 0.14348(18) 0.32285(13) 0.0241(4) Uani 1 1 d . . . . .
C12 C 0.30330(12) 0.1437(2) 0.24843(13) 0.0267(4) Uani 1 1 d . . . . .
H12 H 0.336523 0.200228 0.235249 0.032 Uiso 1 1 calc R U . . .
C21 C 0.32697(12) 0.5731(2) 0.45745(14) 0.0303(5) Uani 1 1 d . . . . .
H21 H 0.323406 0.511844 0.494066 0.036 Uiso 1 1 calc R U . . .
C2 C 0.47971(12) 0.2450(2) 0.33477(14) 0.0301(5) Uani 1 1 d . . . . .
H2 H 0.457137 0.170734 0.339152 0.036 Uiso 1 1 calc R U . . .
C28 C 0.25688(13) 0.4183(2) 0.13880(13) 0.0312(5) Uani 1 1 d . . . . .
H28 H 0.293867 0.439971 0.110824 0.037 Uiso 1 1 calc R U . . .
C16 C 0.44984(13) 0.0804(2) 0.61471(15) 0.0357(5) Uani 1 1 d . . . . .
H16 H 0.476764 0.045351 0.660798 0.043 Uiso 1 1 calc R U . . .
C8 C 0.23663(13) 0.0603(2) 0.34109(15) 0.0316(5) Uani 1 1 d . . . . .
H8 H 0.223957 0.060329 0.391633 0.038 Uiso 1 1 calc R U . . .
C17 C 0.42287(16) 0.0118(2) 0.55149(16) 0.0411(6) Uani 1 1 d . . . . .
H17 H 0.431813 -0.070917 0.553705 0.049 Uiso 1 1 calc R U . . .
C24 C 0.33568(14) 0.7567(2) 0.35443(16) 0.0358(5) Uani 1 1 d . . . . .
H24 H 0.337914 0.820825 0.319604 0.043 Uiso 1 1 calc R U . . .
C29 C 0.19800(14) 0.3543(2) 0.10170(14) 0.0351(5) Uani 1 1 d . . . . .
H29 H 0.194645 0.331282 0.048483 0.042 Uiso 1 1 calc R U . . .
C15 C 0.43793(14) 0.2013(2) 0.61167(15) 0.0375(5) Uani 1 1 d . . . . .
H15 H 0.456579 0.249391 0.655694 0.045 Uiso 1 1 calc R U . . .
C30 C 0.14370(14) 0.3235(2) 0.14217(15) 0.0362(5) Uani 1 1 d . . . . .
H30 H 0.103304 0.278688 0.116771 0.043 Uiso 1 1 calc R U . . .
C9 C 0.20609(14) -0.0215(2) 0.28593(17) 0.0371(6) Uani 1 1 d . . . . .
H9 H 0.172806 -0.078164 0.298766 0.045 Uiso 1 1 calc R U . . .
C23 C 0.38377(14) 0.7507(2) 0.42383(17) 0.0387(6) Uani 1 1 d . . . . .
H23 H 0.420381 0.809321 0.436111 0.046 Uiso 1 1 calc R U . . .
C32 C -0.01460(15) 0.5150(3) 0.21606(16) 0.0403(6) Uani 1 1 d . . . . .
H32A H 0.022236 0.506761 0.183093 0.060 Uiso 1 1 calc R U . . .
H32B H -0.055991 0.559522 0.187514 0.060 Uiso 1 1 calc R U . . .
H32C H -0.030752 0.436408 0.229329 0.060 Uiso 1 1 calc R U . . .
C39 C 0.10832(14) 0.7646(2) 0.50871(15) 0.0352(5) Uani 1 1 d . . . . .
H39 H 0.099907 0.712677 0.552845 0.042 Uiso 1 1 calc R U . . .
C14 C 0.39866(13) 0.2522(2) 0.54410(15) 0.0335(5) Uani 1 1 d . . . . .
H14 H 0.391312 0.335326 0.541776 0.040 Uiso 1 1 calc R U . . .
C40 C 0.06432(17) 0.8781(2) 0.51160(19) 0.0496(7) Uani 1 1 d . . . . .
H40A H 0.070034 0.929412 0.467636 0.074 Uiso 1 1 calc R U . . .
H40B H 0.081753 0.919405 0.561147 0.074 Uiso 1 1 calc R U . . .
H40C H 0.013023 0.857999 0.507862 0.074 Uiso 1 1 calc R U . . .
C11 C 0.27159(13) 0.0611(2) 0.19286(14) 0.0347(5) Uani 1 1 d . . . . .
H11 H 0.282986 0.061663 0.141740 0.042 Uiso 1 1 calc R U . . .
C10 C 0.22357(14) -0.0215(2) 0.21218(16) 0.0375(6) Uani 1 1 d . . . . .
H10 H 0.202541 -0.078446 0.174510 0.045 Uiso 1 1 calc R U . . .
C4 C 0.58331(14) 0.3568(3) 0.31311(16) 0.0421(6) Uani 1 1 d . . . . .
H4 H 0.631520 0.357723 0.303556 0.051 Uiso 1 1 calc R U . . .
C6 C 0.47795(14) 0.4583(2) 0.34026(15) 0.0344(5) Uani 1 1 d . . . . .
H6 H 0.454061 0.530314 0.347754 0.041 Uiso 1 1 calc R U . . .
C5 C 0.54869(15) 0.4620(2) 0.32292(16) 0.0403(6) Uani 1 1 d . . . . .
H5 H 0.571941 0.535507 0.318107 0.048 Uiso 1 1 calc R U . . .
C22 C 0.37954(14) 0.6602(2) 0.47625(16) 0.0387(6) Uani 1 1 d . . . . .
H22 H 0.412411 0.657434 0.524931 0.046 Uiso 1 1 calc R U . . .
C41 C 0.18941(16) 0.7909(3) 0.5208(2) 0.0523(8) Uani 1 1 d . . . . .
H41A H 0.216064 0.717157 0.517249 0.078 Uiso 1 1 calc R U . . .
H41B H 0.205346 0.826378 0.572667 0.078 Uiso 1 1 calc R U . . .
H41C H 0.198859 0.846002 0.480274 0.078 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
Cl2 Ru1 Cl1 86.64(2) . . ?
P2 Ru1 Cl2 85.208(18) . . ?
P2 Ru1 Cl1 88.838(18) . . ?
C38 Ru1 Cl2 149.18(7) . . ?
C38 Ru1 P2 91.65(6) . . ?
C38 Ru1 Cl1 124.01(7) . . ?
C38 Ru1 C37 37.98(9) . . ?
C38 Ru1 C35 79.28(8) . . ?
C38 Ru1 C34 67.15(8) . . ?
C38 Ru1 C33 37.56(9) . . ?
C38 Ru1 C36 68.32(8) . . ?
C37 Ru1 Cl2 111.73(7) . . ?
C37 Ru1 P2 95.56(6) . . ?
C37 Ru1 Cl1 161.37(7) . . ?
C37 Ru1 C35 66.99(8) . . ?
C37 Ru1 C34 79.13(8) . . ?
C37 Ru1 C33 68.23(9) . . ?
C37 Ru1 C36 37.49(8) . . ?
C35 Ru1 Cl2 93.98(6) . . ?
C35 Ru1 P2 160.91(6) . . ?
C35 Ru1 Cl1 110.18(6) . . ?
C34 Ru1 Cl2 122.45(6) . . ?
C34 Ru1 P2 151.98(6) . . ?
C34 Ru1 Cl1 88.49(6) . . ?
C34 Ru1 C35 36.24(8) . . ?
C33 Ru1 Cl2 160.06(6) . . ?
C33 Ru1 P2 114.73(6) . . ?
C33 Ru1 Cl1 93.48(6) . . ?
C33 Ru1 C35 67.25(8) . . ?
C33 Ru1 C34 37.71(8) . . ?
C33 Ru1 C36 81.07(9) . . ?
C36 Ru1 Cl2 87.92(6) . . ?
C36 Ru1 P2 123.34(6) . . ?
C36 Ru1 Cl1 146.74(6) . . ?
C36 Ru1 C35 37.63(8) . . ?
C36 Ru1 C34 67.18(9) . . ?
C26 P2 Ru1 115.18(7) . . ?
C26 P2 C19 105.56(9) . . ?
C19 P2 Ru1 111.51(6) . . ?
C20 P2 Ru1 111.86(6) . . ?
C20 P2 C26 106.52(9) . . ?
C20 P2 C19 105.54(10) . . ?
N1 P1 C19 108.22(9) . . ?
N1 P1 C13 113.66(10) . . ?
N1 P1 C7 117.12(10) . . ?
C19 P1 C13 106.20(9) . . ?
C7 P1 C19 104.06(10) . . ?
C7 P1 C13 106.67(10) . . ?
C1 N1 P1 131.64(16) . . ?
C31 C26 P2 117.46(15) . . ?
C31 C26 C27 118.73(19) . . ?
C27 C26 P2 123.78(16) . . ?
P2 C19 H19A 107.8 . . ?
P2 C19 H19B 107.8 . . ?
P1 C19 P2 117.97(11) . . ?
P1 C19 H19A 107.8 . . ?
P1 C19 H19B 107.8 . . ?
H19A C19 H19B 107.1 . . ?
C13 C18 H18 120.0 . . ?
C13 C18 C17 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
Ru1 C38 H38 128.7 . . ?
C37 C38 Ru1 71.45(12) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 Ru1 72.83(13) . . ?
C33 C38 H38 119.4 . . ?
C33 C38 C37 121.3(2) . . ?
Ru1 C37 H37 130.0 . . ?
C38 C37 Ru1 70.57(12) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 Ru1 72.54(12) . . ?
C36 C37 C38 121.0(2) . . ?
C36 C37 H37 119.5 . . ?
C25 C20 P2 120.36(17) . . ?
C21 C20 P2 120.96(16) . . ?
C21 C20 C25 118.6(2) . . ?
Ru1 C35 H35 131.5 . . ?
C34 C35 Ru1 71.40(12) . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 120.97(19) . . ?
C36 C35 Ru1 70.49(11) . . ?
C36 C35 H35 119.5 . . ?
C20 C25 H25 120.0 . . ?
C20 C25 C24 120.1(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.3(2) . . ?
C30 C31 H31 119.8 . . ?
Ru1 C34 H34 130.5 . . ?
C35 C34 Ru1 72.36(12) . . ?
C35 C34 H34 119.1 . . ?
C35 C34 C33 121.7(2) . . ?
C33 C34 Ru1 70.79(12) . . ?
C33 C34 H34 119.1 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(2) . . ?
C4 C3 H3 120.0 . . ?
C38 C33 Ru1 69.62(12) . . ?
C38 C33 C34 117.3(2) . . ?
C38 C33 C32 121.5(2) . . ?
C34 C33 Ru1 71.50(13) . . ?
C34 C33 C32 121.2(2) . . ?
C32 C33 Ru1 129.81(16) . . ?
N1 C1 C2 124.8(2) . . ?
N1 C1 C6 118.1(2) . . ?
C2 C1 C6 117.0(2) . . ?
C18 C13 P1 123.79(18) . . ?
C18 C13 C14 118.6(2) . . ?
C14 C13 P1 117.37(16) . . ?
C37 C36 Ru1 69.97(12) . . ?
C37 C36 C35 117.7(2) . . ?
C37 C36 C39 122.9(2) . . ?
C35 C36 Ru1 71.88(12) . . ?
C35 C36 C39 119.4(2) . . ?
C39 C36 Ru1 131.06(16) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27 119.8 . . ?
C12 C7 P1 118.75(16) . . ?
C12 C7 C8 119.2(2) . . ?
C8 C7 P1 121.88(17) . . ?
C7 C12 H12 120.0 . . ?
C7 C12 C11 120.1(2) . . ?
C11 C12 H12 120.0 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
C3 C2 C1 122.2(2) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H28 119.7 . . ?
C17 C16 H16 120.1 . . ?
C17 C16 C15 119.9(2) . . ?
C15 C16 H16 120.1 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
C18 C17 H17 119.4 . . ?
C16 C17 C18 121.1(2) . . ?
C16 C17 H17 119.4 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.9 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(2) . . ?
C30 C29 H29 120.1 . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.8(2) . . ?
C14 C15 H15 120.1 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.2(2) . . ?
C29 C30 H30 119.9 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(2) . . ?
C10 C9 H9 119.8 . . ?
C24 C23 H23 119.8 . . ?
C24 C23 C22 120.5(2) . . ?
C22 C23 H23 119.8 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C39 H39 107.7 . . ?
C36 C39 C40 108.0(2) . . ?
C36 C39 C41 114.3(2) . . ?
C40 C39 H39 107.7 . . ?
C41 C39 H39 107.7 . . ?
C41 C39 C40 111.2(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C9 C10 C11 120.2(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.4(2) . . ?
C5 C6 H6 119.3 . . ?
C4 C5 C6 118.9(2) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.1 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl2 2.3976(5) . ?
Ru1 P2 2.3518(5) . ?
Ru1 Cl1 2.4220(5) . ?
Ru1 C38 2.174(2) . ?
Ru1 C37 2.185(2) . ?
Ru1 C35 2.2374(19) . ?
Ru1 C34 2.225(2) . ?
Ru1 C33 2.216(2) . ?
Ru1 C36 2.219(2) . ?
P2 C26 1.829(2) . ?
P2 C19 1.837(2) . ?
P2 C20 1.821(2) . ?
P1 N1 1.5545(18) . ?
P1 C19 1.8139(19) . ?
P1 C13 1.816(2) . ?
P1 C7 1.807(2) . ?
N1 C1 1.381(3) . ?
C26 C31 1.395(3) . ?
C26 C27 1.401(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C13 1.388(3) . ?
C18 C17 1.391(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.419(3) . ?
C38 C33 1.414(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.416(3) . ?
C20 C25 1.396(3) . ?
C20 C21 1.392(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.388(3) . ?
C35 C36 1.437(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.398(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.393(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.435(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.360(3) . ?
C3 C4 1.418(4) . ?
C33 C32 1.501(3) . ?
C1 C2 1.411(3) . ?
C1 C6 1.419(3) . ?
C13 C14 1.400(3) . ?
C36 C39 1.510(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(3) . ?
C7 C12 1.385(3) . ?
C7 C8 1.403(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.394(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(3) . ?
C2 H2 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.378(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.362(4) . ?
C16 C15 1.385(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.377(4) . ?
C17 H17 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.367(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.389(3) . ?
C30 H30 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.378(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.382(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.532(3) . ?
C39 C41 1.527(4) . ?
C14 H14 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.382(4) . ?
C10 H10 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.381(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.416(4) . ?
C5 H5 0.9500 . ?
C22 H22 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
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 P2 C26 C31 -41.06(18) . . . . ?
Ru1 P2 C26 C27 141.00(16) . . . . ?
Ru1 P2 C19 P1 171.05(9) . . . . ?
Ru1 P2 C20 C25 -81.99(17) . . . . ?
Ru1 P2 C20 C21 94.20(17) . . . . ?
Ru1 C38 C37 C36 -54.32(18) . . . . ?
Ru1 C38 C33 C34 55.05(18) . . . . ?
Ru1 C38 C33 C32 -125.0(2) . . . . ?
Ru1 C37 C36 C35 -55.61(17) . . . . ?
Ru1 C37 C36 C39 126.6(2) . . . . ?
Ru1 C35 C34 C33 -52.95(19) . . . . ?
Ru1 C35 C36 C37 54.66(16) . . . . ?
Ru1 C35 C36 C39 -127.50(19) . . . . ?
Ru1 C34 C33 C38 -54.12(17) . . . . ?
Ru1 C34 C33 C32 125.9(2) . . . . ?
Ru1 C36 C39 C40 -169.00(18) . . . . ?
Ru1 C36 C39 C41 66.6(3) . . . . ?
P2 C26 C31 C30 -178.45(18) . . . . ?
P2 C26 C27 C28 179.46(17) . . . . ?
P2 C20 C25 C24 178.72(17) . . . . ?
P2 C20 C21 C22 -179.58(18) . . . . ?
P1 N1 C1 C2 19.8(4) . . . . ?
P1 N1 C1 C6 -162.72(19) . . . . ?
P1 C13 C14 C15 -175.96(19) . . . . ?
P1 C7 C12 C11 -176.47(17) . . . . ?
P1 C7 C8 C9 176.85(19) . . . . ?
N1 P1 C19 P2 31.93(16) . . . . ?
N1 P1 C13 C18 -119.8(2) . . . . ?
N1 P1 C13 C14 54.7(2) . . . . ?
N1 P1 C7 C12 2.6(2) . . . . ?
N1 P1 C7 C8 -173.09(17) . . . . ?
N1 C1 C2 C3 177.0(2) . . . . ?
N1 C1 C6 C5 -177.9(2) . . . . ?
C26 P2 C19 P1 45.28(15) . . . . ?
C26 P2 C20 C25 44.68(18) . . . . ?
C26 P2 C20 C21 -139.13(17) . . . . ?
C26 C31 C30 C29 -0.7(4) . . . . ?
C26 C27 C28 C29 -1.6(3) . . . . ?
C19 P2 C26 C31 82.41(18) . . . . ?
C19 P2 C26 C27 -95.53(19) . . . . ?
C19 P2 C20 C25 156.58(16) . . . . ?
C19 P2 C20 C21 -27.24(19) . . . . ?
C19 P1 N1 C1 167.6(2) . . . . ?
C19 P1 C13 C18 121.3(2) . . . . ?
C19 P1 C13 C14 -64.18(19) . . . . ?
C19 P1 C7 C12 121.92(17) . . . . ?
C19 P1 C7 C8 -53.7(2) . . . . ?
C18 C13 C14 C15 -1.2(3) . . . . ?
C38 C37 C36 Ru1 53.42(18) . . . . ?
C38 C37 C36 C35 -2.2(3) . . . . ?
C38 C37 C36 C39 -179.9(2) . . . . ?
C37 C38 C33 Ru1 -54.73(18) . . . . ?
C37 C38 C33 C34 0.3(3) . . . . ?
C37 C38 C33 C32 -179.7(2) . . . . ?
C37 C36 C39 C40 99.7(3) . . . . ?
C37 C36 C39 C41 -24.7(3) . . . . ?
C20 P2 C26 C31 -165.72(16) . . . . ?
C20 P2 C26 C27 16.3(2) . . . . ?
C20 P2 C19 P1 -67.28(14) . . . . ?
C20 C25 C24 C23 0.3(3) . . . . ?
C20 C21 C22 C23 1.4(4) . . . . ?
C35 C34 C33 Ru1 53.65(19) . . . . ?
C35 C34 C33 C38 -0.5(3) . . . . ?
C35 C34 C33 C32 179.6(2) . . . . ?
C35 C36 C39 C40 -78.0(3) . . . . ?
C35 C36 C39 C41 157.6(2) . . . . ?
C25 C20 C21 C22 -3.3(3) . . . . ?
C25 C24 C23 C22 -2.3(4) . . . . ?
C31 C26 C27 C28 1.5(3) . . . . ?
C34 C35 C36 Ru1 -52.61(18) . . . . ?
C34 C35 C36 C37 2.1(3) . . . . ?
C34 C35 C36 C39 179.9(2) . . . . ?
C3 C4 C5 C6 2.5(4) . . . . ?
C33 C38 C37 Ru1 55.36(18) . . . . ?
C33 C38 C37 C36 1.0(3) . . . . ?
C1 C6 C5 C4 -0.8(4) . . . . ?
C13 P1 N1 C1 49.9(2) . . . . ?
C13 P1 C19 P2 154.31(12) . . . . ?
C13 P1 C7 C12 -126.05(17) . . . . ?
C13 P1 C7 C8 58.3(2) . . . . ?
C13 C18 C17 C16 0.9(4) . . . . ?
C36 C35 C34 Ru1 52.21(18) . . . . ?
C36 C35 C34 C33 -0.7(3) . . . . ?
C27 C26 C31 C30 -0.4(3) . . . . ?
C27 C28 C29 C30 0.6(4) . . . . ?
C7 P1 N1 C1 -75.2(2) . . . . ?
C7 P1 C19 P2 -93.32(14) . . . . ?
C7 P1 C13 C18 10.8(2) . . . . ?
C7 P1 C13 C14 -174.73(17) . . . . ?
C7 C12 C11 C10 -0.4(3) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
C12 C7 C8 C9 1.2(3) . . . . ?
C12 C11 C10 C9 0.9(4) . . . . ?
C21 C20 C25 C24 2.5(3) . . . . ?
C2 C3 C4 C5 -3.3(4) . . . . ?
C2 C1 C6 C5 -0.2(4) . . . . ?
C28 C29 C30 C31 0.6(4) . . . . ?
C16 C15 C14 C13 1.2(4) . . . . ?
C8 C7 C12 C11 -0.7(3) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C17 C18 C13 P1 174.6(2) . . . . ?
C17 C18 C13 C14 0.2(4) . . . . ?
C17 C16 C15 C14 -0.1(4) . . . . ?
C24 C23 C22 C21 1.4(4) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
C4 C3 C2 C1 2.3(4) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
