#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:51:32 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268699 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/77/7707788.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_7707788
loop_
_publ_author_name
'Nguyen, Duc Hanh'
'Merel, Delphine'
'Merle, Nicolas'
'Trivelli, Xavier'
'Capet, Frédéric'
'Gauvin, Régis M'
_publ_section_title
;
 Isonitrile ruthenium and iron PNP complexes: synthesis, characterization
 and catalytic assessment for base-free dehydrogenative coupling of
 alcohols.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10067
_journal_page_last               10081
_journal_paper_doi               10.1039/d1dt01722e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C32 H52 N3 P2 Ru, Cl, H2 O'
_chemical_formula_sum            'C32 H54 Cl N3 O P2 Ru'
_chemical_formula_weight         695.24
_chemical_name_systematic        '[Ru(H)(PhCH2NC)2(PNPH)](Cl)'
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-07-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-29 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                94.005(2)
_cell_angle_beta                 97.658(2)
_cell_angle_gamma                96.241(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4151(3)
_cell_length_b                   10.9654(4)
_cell_length_c                   15.7393(5)
_cell_measurement_reflns_used    9647
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      33.04
_cell_measurement_theta_min      2.22
_cell_volume                     1764.43(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0364
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            99252
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.111
_diffrn_reflns_theta_min         1.310
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0719 before and 0.0461 after correction. The Ratio 
of minimum to maximum transmission is 0.9202. The λ/2 correction factor is
 Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         13384
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0252
_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)+(0.0276P)²+0.6038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0579
_refine_ls_wR_factor_ref         0.0605
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11872
_reflns_number_total             13384
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01722e2.cif
_cod_data_source_block           mo_dhng126
_cod_depositor_comments
'Adding full bibliography for 7707785--7707792.cif.'
_cod_database_code               7707788
_shelx_shelxl_version_number     2018/1
_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, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C14(H14), C1(H1A), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C10(H10A,H10B), C18(H18A,H18B), C8(H8A,H8B), C9(H9A,H9B),
 C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C28(H28), C32(H32), C24(H24), C29(H29), C21(H21), C30(H30),
 C23(H23), C31(H31), C22(H22)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C6(H6A,H6B,H6C),
 C15(H15A,H15B,H15C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C12(H12A,H12B,H12C)
;
_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 0.21039(2) 0.35754(2) 0.19270(2) 0.01072(2) Uani 1 1 d . . . . .
P1 P 0.36925(3) 0.51973(2) 0.18175(2) 0.01233(5) Uani 1 1 d . . . . .
P2 P 0.04018(3) 0.19747(2) 0.16555(2) 0.01251(5) Uani 1 1 d . . . . .
Cl1 Cl 0.41470(4) 0.19429(3) -0.03019(2) 0.02974(7) Uani 1 1 d . . . . .
N1 N 0.19478(9) 0.34321(8) 0.05226(6) 0.01388(16) Uani 1 1 d . . . . .
O1 O 0.31011(12) -0.07744(12) 0.00464(9) 0.0393(3) Uani 1 1 d . . . . .
N2 N 0.41216(10) 0.16130(9) 0.19549(6) 0.01785(18) Uani 1 1 d . . . . .
N3 N 0.21720(11) 0.40460(11) 0.38827(7) 0.0239(2) Uani 1 1 d . . . . .
C17 C 0.34012(10) 0.23490(10) 0.19658(7) 0.01439(18) Uani 1 1 d . . . . .
C25 C 0.21463(11) 0.38554(10) 0.31405(7) 0.01549(19) Uani 1 1 d . . . . .
C7 C 0.36866(11) 0.51663(10) 0.06466(7) 0.0165(2) Uani 1 1 d . . . . .
H7A H 0.390468 0.601161 0.048311 0.020 Uiso 1 1 calc R . . . .
H7B H 0.435183 0.465660 0.047326 0.020 Uiso 1 1 calc R . . . .
C19 C 0.55998(11) 0.03485(10) 0.27383(8) 0.0170(2) Uani 1 1 d . . . . .
C10 C 0.02033(12) 0.17024(10) 0.04726(7) 0.0172(2) Uani 1 1 d . . . . .
H10A H 0.074108 0.105870 0.030587 0.021 Uiso 1 1 calc R . . . .
H10B H -0.072089 0.141392 0.024655 0.021 Uiso 1 1 calc R . . . .
C18 C 0.49579(12) 0.06742(11) 0.18772(8) 0.0200(2) Uani 1 1 d . . . . .
H18A H 0.564359 0.095521 0.153151 0.024 Uiso 1 1 calc R . . . .
H18B H 0.444254 -0.007367 0.156460 0.024 Uiso 1 1 calc R . . . .
C20 C 0.64062(11) -0.05884(11) 0.27342(8) 0.0194(2) Uani 1 1 d . . . . .
H20 H 0.652092 -0.100433 0.220458 0.023 Uiso 1 1 calc R . . . .
C4 C 0.35796(11) 0.68328(10) 0.21435(8) 0.0165(2) Uani 1 1 d . . . . .
H4 H 0.434020 0.733429 0.196131 0.020 Uiso 1 1 calc R . . . .
C14 C 0.07599(11) 0.04487(10) 0.20072(7) 0.01514(19) Uani 1 1 d . . . . .
H14 H 0.143822 0.018658 0.166284 0.018 Uiso 1 1 calc R . . . .
C1 C 0.53906(10) 0.49398(10) 0.22099(8) 0.0172(2) Uani 1 1 d . . . . .
H1A H 0.556216 0.420369 0.184932 0.021 Uiso 1 1 calc R . . . .
C16 C 0.13726(12) 0.05004(11) 0.29525(8) 0.0200(2) Uani 1 1 d . . . . .
H16A H 0.199049 0.124946 0.309676 0.030 Uiso 1 1 calc GR . . . .
H16B H 0.183330 -0.022309 0.304352 0.030 Uiso 1 1 calc GR . . . .
H16C H 0.068569 0.050788 0.332144 0.030 Uiso 1 1 calc GR . . . .
C8 C 0.23424(11) 0.46317(10) 0.01886(7) 0.01650(19) Uani 1 1 d . . . . .
H8A H 0.169992 0.520994 0.028755 0.020 Uiso 1 1 calc R . . . .
H8B H 0.236369 0.451133 -0.043836 0.020 Uiso 1 1 calc R . . . .
C2 C 0.64298(11) 0.59783(11) 0.20727(9) 0.0218(2) Uani 1 1 d . . . . .
H2A H 0.625023 0.622331 0.148565 0.033 Uiso 1 1 calc GR . . . .
H2B H 0.729241 0.569053 0.215922 0.033 Uiso 1 1 calc GR . . . .
H2C H 0.641187 0.668603 0.248539 0.033 Uiso 1 1 calc GR . . . .
C3 C 0.55755(12) 0.45860(12) 0.31379(8) 0.0226(2) Uani 1 1 d . . . . .
H3A H 0.560543 0.532230 0.353388 0.034 Uiso 1 1 calc GR . . . .
H3B H 0.639448 0.422370 0.325206 0.034 Uiso 1 1 calc GR . . . .
H3C H 0.484504 0.398522 0.322212 0.034 Uiso 1 1 calc GR . . . .
C6 C 0.23374(12) 0.72580(11) 0.16839(9) 0.0216(2) Uani 1 1 d . . . . .
H6A H 0.234765 0.717648 0.106090 0.032 Uiso 1 1 calc GR . . . .
H6B H 0.229677 0.812127 0.187462 0.032 Uiso 1 1 calc GR . . . .
H6C H 0.157254 0.674842 0.182203 0.032 Uiso 1 1 calc GR . . . .
C15 C -0.03997(12) -0.05643(10) 0.18035(8) 0.0194(2) Uani 1 1 d . . . . .
H15A H -0.104581 -0.041914 0.218685 0.029 Uiso 1 1 calc GR . . . .
H15B H -0.009523 -0.136754 0.188890 0.029 Uiso 1 1 calc GR . . . .
H15C H -0.079922 -0.055357 0.120439 0.029 Uiso 1 1 calc GR . . . .
C9 C 0.06289(11) 0.28997(10) 0.00937(7) 0.0174(2) Uani 1 1 d . . . . .
H9A H 0.064378 0.273674 -0.053137 0.021 Uiso 1 1 calc R . . . .
H9B H -0.000370 0.349479 0.017401 0.021 Uiso 1 1 calc R . . . .
C5 C 0.36677(13) 0.70805(12) 0.31205(8) 0.0233(2) Uani 1 1 d . . . . .
H5A H 0.295668 0.657093 0.332329 0.035 Uiso 1 1 calc GR . . . .
H5B H 0.359533 0.795199 0.326480 0.035 Uiso 1 1 calc GR . . . .
H5C H 0.450749 0.687707 0.339865 0.035 Uiso 1 1 calc GR . . . .
C13 C -0.12710(13) 0.23105(12) 0.28657(9) 0.0255(3) Uani 1 1 d . . . . .
H13A H -0.104334 0.156413 0.312846 0.038 Uiso 1 1 calc GR . . . .
H13B H -0.214251 0.247030 0.297974 0.038 Uiso 1 1 calc GR . . . .
H13C H -0.063238 0.301064 0.311164 0.038 Uiso 1 1 calc GR . . . .
C28 C 0.07663(14) 0.26482(12) 0.49878(9) 0.0255(2) Uani 1 1 d . . . . .
H28 H 0.098235 0.224316 0.448169 0.031 Uiso 1 1 calc R . . . .
C27 C 0.12820(11) 0.38609(11) 0.52406(7) 0.0194(2) Uani 1 1 d . . . . .
C32 C 0.09427(13) 0.44395(13) 0.59811(8) 0.0244(2) Uani 1 1 d . . . . .
H32 H 0.128166 0.527238 0.615432 0.029 Uiso 1 1 calc R . . . .
C26 C 0.21931(14) 0.45870(13) 0.47389(8) 0.0257(3) Uani 1 1 d . . . . .
H26A H 0.194620 0.543160 0.471134 0.031 Uiso 1 1 calc R . . . .
H26B H 0.309321 0.465059 0.504813 0.031 Uiso 1 1 calc R . . . .
C24 C 0.54310(13) 0.09465(12) 0.35172(8) 0.0244(2) Uani 1 1 d . . . . .
H24 H 0.487929 0.158133 0.352468 0.029 Uiso 1 1 calc R . . . .
C11 C -0.12628(11) 0.21337(10) 0.18958(8) 0.0187(2) Uani 1 1 d . . . . .
H11 H -0.182832 0.135033 0.167412 0.022 Uiso 1 1 calc R . . . .
C29 C -0.00730(14) 0.20244(13) 0.54814(10) 0.0297(3) Uani 1 1 d . . . . .
H29 H -0.042972 0.119617 0.530748 0.036 Uiso 1 1 calc R . . . .
C21 C 0.70402(13) -0.09126(12) 0.35030(9) 0.0265(3) Uani 1 1 d . . . . .
H21 H 0.759110 -0.154819 0.349781 0.032 Uiso 1 1 calc R . . . .
C12 C -0.18319(12) 0.31817(12) 0.14383(10) 0.0274(3) Uani 1 1 d . . . . .
H12A H -0.126051 0.395326 0.161409 0.041 Uiso 1 1 calc GR . . . .
H12B H -0.270100 0.326327 0.159337 0.041 Uiso 1 1 calc GR . . . .
H12C H -0.189867 0.299992 0.081437 0.041 Uiso 1 1 calc GR . . . .
C30 C -0.03836(14) 0.26055(14) 0.62174(10) 0.0300(3) Uani 1 1 d . . . . .
H30 H -0.094374 0.217327 0.655373 0.036 Uiso 1 1 calc R . . . .
C23 C 0.60702(15) 0.06153(15) 0.42861(9) 0.0317(3) Uani 1 1 d . . . . .
H23 H 0.595574 0.102650 0.481745 0.038 Uiso 1 1 calc R . . . .
C31 C 0.01150(14) 0.38122(14) 0.64683(9) 0.0291(3) Uani 1 1 d . . . . .
H31 H -0.010747 0.421362 0.697367 0.035 Uiso 1 1 calc R . . . .
C22 C 0.68738(15) -0.03138(14) 0.42783(10) 0.0324(3) Uani 1 1 d . . . . .
H22 H 0.730897 -0.053895 0.480341 0.039 Uiso 1 1 calc R . . . .
H1 H 0.2510(15) 0.2925(14) 0.0374(10) 0.020(4) Uiso 1 1 d . . . . .
H33 H 0.1020(17) 0.4532(16) 0.1824(11) 0.033(5) Uiso 1 1 d . . . . .
H1B H 0.3321(19) -0.009(2) -0.0035(13) 0.041(5) Uiso 1 1 d . . . . .
H1C H 0.376(2) -0.1126(19) 0.0096(13) 0.044(6) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P1 Ru1 P2 165.235(11) . . ?
P1 Ru1 H33 88.5(6) . . ?
P2 Ru1 H33 88.1(6) . . ?
N1 Ru1 P1 82.68(3) . . ?
N1 Ru1 P2 82.78(3) . . ?
N1 Ru1 H33 86.8(6) . . ?
C17 Ru1 P1 92.36(3) . . ?
C17 Ru1 P2 90.04(3) . . ?
C17 Ru1 N1 89.37(4) . . ?
C17 Ru1 H33 175.9(6) . . ?
C25 Ru1 P1 95.53(3) . . ?
C25 Ru1 P2 98.66(3) . . ?
C25 Ru1 N1 173.82(4) . . ?
C25 Ru1 C17 96.62(5) . . ?
C25 Ru1 H33 87.3(6) . . ?
C7 P1 Ru1 101.99(4) . . ?
C7 P1 C4 103.61(5) . . ?
C7 P1 C1 102.43(5) . . ?
C4 P1 Ru1 124.66(4) . . ?
C4 P1 C1 105.64(5) . . ?
C1 P1 Ru1 115.44(4) . . ?
C10 P2 Ru1 102.09(4) . . ?
C10 P2 C14 102.32(5) . . ?
C10 P2 C11 104.26(6) . . ?
C14 P2 Ru1 116.89(4) . . ?
C11 P2 Ru1 123.13(4) . . ?
C11 P2 C14 105.28(5) . . ?
Ru1 N1 H1 107.6(10) . . ?
C8 N1 Ru1 112.12(7) . . ?
C8 N1 H1 106.3(10) . . ?
C9 N1 Ru1 112.74(7) . . ?
C9 N1 C8 110.50(9) . . ?
C9 N1 H1 107.3(10) . . ?
H1B O1 H1C 107(2) . . ?
C17 N2 C18 175.61(12) . . ?
C25 N3 C26 165.79(13) . . ?
N2 C17 Ru1 176.98(10) . . ?
N3 C25 Ru1 178.96(11) . . ?
P1 C7 H7A 109.8 . . ?
P1 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 P1 109.39(7) . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C20 C19 C18 117.42(11) . . ?
C24 C19 C18 123.01(11) . . ?
C24 C19 C20 119.56(11) . . ?
P2 C10 H10A 109.9 . . ?
P2 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C9 C10 P2 109.13(7) . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
N2 C18 C19 112.90(10) . . ?
N2 C18 H18A 109.0 . . ?
N2 C18 H18B 109.0 . . ?
C19 C18 H18A 109.0 . . ?
C19 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.05(12) . . ?
C21 C20 H20 120.0 . . ?
P1 C4 H4 107.5 . . ?
C6 C4 P1 111.24(8) . . ?
C6 C4 H4 107.5 . . ?
C6 C4 C5 110.82(10) . . ?
C5 C4 P1 112.10(8) . . ?
C5 C4 H4 107.5 . . ?
P2 C14 H14 105.8 . . ?
C16 C14 P2 113.38(8) . . ?
C16 C14 H14 105.8 . . ?
C15 C14 P2 114.16(8) . . ?
C15 C14 H14 105.8 . . ?
C15 C14 C16 111.01(9) . . ?
P1 C1 H1A 105.6 . . ?
C2 C1 P1 114.63(8) . . ?
C2 C1 H1A 105.6 . . ?
C3 C1 P1 113.24(8) . . ?
C3 C1 H1A 105.6 . . ?
C3 C1 C2 111.39(10) . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C8 C7 109.48(9) . . ?
N1 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
C7 C8 H8A 109.8 . . ?
C7 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C9 C10 110.13(9) . . ?
N1 C9 H9A 109.6 . . ?
N1 C9 H9B 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.78(12) . . ?
C29 C28 H28 120.1 . . ?
C28 C27 C32 119.10(12) . . ?
C28 C27 C26 122.53(11) . . ?
C32 C27 C26 118.37(11) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.70(12) . . ?
C31 C32 H32 119.6 . . ?
N3 C26 C27 113.01(11) . . ?
N3 C26 H26A 109.0 . . ?
N3 C26 H26B 109.0 . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C19 C24 H24 120.0 . . ?
C19 C24 C23 120.03(12) . . ?
C23 C24 H24 120.0 . . ?
P2 C11 H11 107.8 . . ?
C13 C11 P2 110.60(8) . . ?
C13 C11 H11 107.8 . . ?
C13 C11 C12 111.37(10) . . ?
C12 C11 P2 111.28(9) . . ?
C12 C11 H11 107.8 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.31(13) . . ?
C30 C29 H29 119.8 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.32(12) . . ?
C22 C21 H21 119.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.25(13) . . ?
C31 C30 H30 119.9 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.17(13) . . ?
C22 C23 H23 119.9 . . ?
C32 C31 H31 120.1 . . ?
C30 C31 C32 119.85(13) . . ?
C30 C31 H31 120.1 . . ?
C21 C22 C23 119.86(13) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
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 2.3258(3) . ?
Ru1 P2 2.3287(3) . ?
Ru1 N1 2.1880(9) . ?
Ru1 C17 2.0056(11) . ?
Ru1 C25 1.9070(11) . ?
Ru1 H33 1.622(17) . ?
P1 C7 1.8400(11) . ?
P1 C4 1.8511(11) . ?
P1 C1 1.8523(11) . ?
P2 C10 1.8451(11) . ?
P2 C14 1.8589(11) . ?
P2 C11 1.8467(11) . ?
N1 C8 1.4873(14) . ?
N1 C9 1.4856(14) . ?
N1 H1 0.893(16) . ?
O1 H1B 0.78(2) . ?
O1 H1C 0.82(2) . ?
N2 C17 1.1609(15) . ?
N2 C18 1.4280(15) . ?
N3 C25 1.1686(15) . ?
N3 C26 1.4304(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5221(16) . ?
C19 C18 1.5132(16) . ?
C19 C20 1.3960(16) . ?
C19 C24 1.3907(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.5261(16) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3873(18) . ?
C4 H4 1.0000 . ?
C4 C6 1.5307(17) . ?
C4 C5 1.5316(17) . ?
C14 H14 1.0000 . ?
C14 C16 1.5334(16) . ?
C14 C15 1.5331(15) . ?
C1 H1A 1.0000 . ?
C1 C2 1.5309(16) . ?
C1 C3 1.5301(17) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C11 1.5266(18) . ?
C28 H28 0.9500 . ?
C28 C27 1.3889(18) . ?
C28 C29 1.4003(19) . ?
C27 C32 1.3932(17) . ?
C27 C26 1.5103(17) . ?
C32 H32 0.9500 . ?
C32 C31 1.3875(19) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C23 1.3925(19) . ?
C11 H11 1.0000 . ?
C11 C12 1.5298(17) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.378(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.387(2) . ?
C31 H31 0.9500 . ?
C22 H22 0.9500 . ?
