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#$Date: 2022-09-30 00:54:34 +0300 (Fri, 30 Sep 2022) $
#$Revision: 278266 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/07/7130780.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_7130780
loop_
_publ_author_name
'Cena, Nicolas'
'Peloquin, Andrew J.'
'Boatz, Jerry A.'
'Costa, Sarah'
'Gralinski, Steven R.'
'Balch, Alan L.'
'Ghiassi, Kamran B.'
_publ_section_title
;
 Metal-mediated rearrangement of 1,2-diphenylhydrazine to ortho-semidine
 upon reaction with dichlorotris(triphenylphosphine)ruthenium(ii)
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04500A
_journal_year                    2022
_chemical_formula_moiety         'C48 H42 Cl2 N2 P2 Ru'
_chemical_formula_sum            'C48 H42 Cl2 N2 P2 Ru'
_chemical_formula_weight         880.74
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-12 deposited with the CCDC.	2022-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.6480(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8722(9)
_cell_length_b                   17.1728(14)
_cell_length_c                   22.0695(18)
_cell_measurement_reflns_used    9646
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.428
_cell_measurement_theta_min      2.194
_cell_volume                     4120.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'Apex2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_publication_material  'SHELXL-2018 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            88235
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.468
_diffrn_reflns_theta_min         1.846
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       plate
_exptl_crystal_F_000             1808
_exptl_crystal_recrystallization_method
'Vapor diffusion of pentane into toluene solution'
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.173
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         10401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0287P)²+2.8291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9582
_reflns_number_total             10401
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc04500a2.cif
_cod_data_source_block           sdph
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7130780
_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_min   0.801
_shelx_estimated_absorpt_t_max   0.900
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 0.72903(2) 0.32915(2) 0.60338(2) 0.01507(4) Uani 1 1 d . . . . .
Cl1 Cl 0.54075(3) 0.29463(2) 0.55106(2) 0.02000(7) Uani 1 1 d . . . . .
Cl2 Cl 0.91157(3) 0.39760(2) 0.63827(2) 0.02053(7) Uani 1 1 d . . . . .
N1 N 0.71757(14) 0.42749(7) 0.54258(6) 0.0218(3) Uani 1 1 d . . . . .
H1NA H 0.786(2) 0.4328(13) 0.5244(10) 0.043(6) Uiso 1 1 d . . . . .
H1NB H 0.665(2) 0.4157(14) 0.5153(11) 0.045(6) Uiso 1 1 d . . . . .
N2 N 0.62675(12) 0.41915(7) 0.65997(6) 0.0189(2) Uani 1 1 d . . . . .
H2N H 0.6753(18) 0.4202(11) 0.6885(9) 0.027(5) Uiso 1 1 d . . . . .
P1 P 0.83164(3) 0.25750(2) 0.53181(2) 0.01715(7) Uani 1 1 d . . . . .
P2 P 0.73823(3) 0.23710(2) 0.68064(2) 0.01606(7) Uani 1 1 d . . . . .
C1 C 0.68095(14) 0.49920(8) 0.57183(6) 0.0200(3) Uani 1 1 d . . . . .
C2 C 0.63659(13) 0.49554(8) 0.63028(7) 0.0188(3) Uani 1 1 d . . . . .
C3 C 0.60036(14) 0.56333(9) 0.65994(7) 0.0213(3) Uani 1 1 d . . . . .
H3 H 0.569613 0.560802 0.700015 0.026 Uiso 1 1 calc R U . . .
C4 C 0.60952(15) 0.63462(9) 0.63051(7) 0.0253(3) Uani 1 1 d . . . . .
H4 H 0.585557 0.680957 0.650715 0.030 Uiso 1 1 calc R U . . .
C5 C 0.65356(16) 0.63853(9) 0.57168(7) 0.0272(3) Uani 1 1 d . . . . .
H5 H 0.658906 0.687331 0.551606 0.033 Uiso 1 1 calc R U . . .
C6 C 0.68968(15) 0.57091(9) 0.54236(7) 0.0240(3) Uani 1 1 d . . . . .
H6 H 0.720321 0.573415 0.502267 0.029 Uiso 1 1 calc R U . . .
C7 C 0.50133(15) 0.40452(9) 0.68015(8) 0.0262(3) Uani 1 1 d . . . . .
C8 C 0.40297(16) 0.41387(11) 0.64025(9) 0.0340(4) Uani 1 1 d . . . . .
H8 H 0.416794 0.431015 0.599975 0.041 Uiso 1 1 calc R U . . .
C9 C 0.28397(19) 0.39808(12) 0.65932(12) 0.0513(6) Uani 1 1 d . . . . .
H9 H 0.216805 0.405213 0.631979 0.062 Uiso 1 1 calc R U . . .
C10 C 0.2624(2) 0.37244(13) 0.71693(15) 0.0647(8) Uani 1 1 d . . . . .
H10 H 0.181115 0.360613 0.729282 0.078 Uiso 1 1 calc R U . . .
C11 C 0.3594(3) 0.36399(13) 0.75663(13) 0.0638(8) Uani 1 1 d . . . . .
H11 H 0.344583 0.345906 0.796571 0.077 Uiso 1 1 calc R U . . .
C12 C 0.4805(2) 0.38164(11) 0.73929(9) 0.0417(5) Uani 1 1 d . . . . .
H12 H 0.546660 0.377905 0.767639 0.050 Uiso 1 1 calc R U . . .
C13 C 0.85084(14) 0.31947(8) 0.46410(6) 0.0194(3) Uani 1 1 d . . . . .
C14 C 0.95983(15) 0.35857(9) 0.45143(7) 0.0249(3) Uani 1 1 d . . . . .
H14 H 1.030834 0.349684 0.475942 0.030 Uiso 1 1 calc R U . . .
C15 C 0.96558(17) 0.41068(11) 0.40302(9) 0.0355(4) Uani 1 1 d . . . . .
H15 H 1.040528 0.436729 0.394554 0.043 Uiso 1 1 calc R U . . .
C16 C 0.86289(19) 0.42447(12) 0.36748(9) 0.0394(4) Uani 1 1 d . . . . .
H16 H 0.866864 0.460369 0.334810 0.047 Uiso 1 1 calc R U . . .
C17 C 0.75372(18) 0.38592(12) 0.37940(8) 0.0348(4) Uani 1 1 d . . . . .
H17 H 0.683038 0.395415 0.354793 0.042 Uiso 1 1 calc R U . . .
C18 C 0.74733(15) 0.33345(10) 0.42721(7) 0.0258(3) Uani 1 1 d . . . . .
H18 H 0.672455 0.306917 0.434940 0.031 Uiso 1 1 calc R U . . .
C19 C 0.98874(14) 0.21796(9) 0.54178(7) 0.0220(3) Uani 1 1 d . . . . .
C20 C 1.01940(16) 0.14252(10) 0.52330(8) 0.0296(3) Uani 1 1 d . . . . .
H20 H 0.956419 0.108320 0.509444 0.036 Uiso 1 1 calc R U . . .
C21 C 1.14069(17) 0.11691(11) 0.52492(8) 0.0335(4) Uani 1 1 d . . . . .
H21 H 1.159619 0.065191 0.512916 0.040 Uiso 1 1 calc R U . . .
C22 C 1.23350(17) 0.16601(11) 0.54381(7) 0.0321(4) Uani 1 1 d . . . . .
H22 H 1.316721 0.149226 0.542844 0.039 Uiso 1 1 calc R U . . .
C23 C 1.20499(17) 0.23992(12) 0.56420(8) 0.0359(4) Uani 1 1 d . . . . .
H23 H 1.268607 0.273591 0.578146 0.043 Uiso 1 1 calc R U . . .
C24 C 1.08313(16) 0.26512(11) 0.56435(8) 0.0302(4) Uani 1 1 d . . . . .
H24 H 1.064077 0.315147 0.580049 0.036 Uiso 1 1 calc R U . . .
C25 C 0.75485(15) 0.17332(9) 0.49677(7) 0.0222(3) Uani 1 1 d . . . . .
C26 C 0.77871(19) 0.15177(11) 0.43684(8) 0.0341(4) Uani 1 1 d . . . . .
H26 H 0.831022 0.183219 0.412839 0.041 Uiso 1 1 calc R U . . .
C27 C 0.72673(19) 0.08492(11) 0.41212(8) 0.0369(4) Uani 1 1 d . . . . .
H27 H 0.742054 0.071584 0.371119 0.044 Uiso 1 1 calc R U . . .
C28 C 0.65269(17) 0.03769(10) 0.44703(8) 0.0319(4) Uani 1 1 d . . . . .
H28 H 0.617735 -0.008274 0.430192 0.038 Uiso 1 1 calc R U . . .
C29 C 0.62965(15) 0.05775(10) 0.50682(8) 0.0275(3) Uani 1 1 d . . . . .
H29 H 0.580366 0.024869 0.531215 0.033 Uiso 1 1 calc R U . . .
C30 C 0.67878(14) 0.12605(9) 0.53099(7) 0.0216(3) Uani 1 1 d . . . . .
H30 H 0.660021 0.140474 0.571400 0.026 Uiso 1 1 calc R U . . .
C31 C 0.87804(13) 0.17626(9) 0.68513(7) 0.0205(3) Uani 1 1 d . . . . .
C32 C 0.88070(15) 0.10289(10) 0.65793(7) 0.0261(3) Uani 1 1 d . . . . .
H32 H 0.810696 0.085026 0.635846 0.031 Uiso 1 1 calc R U . . .
C33 C 0.98397(16) 0.05556(11) 0.66264(8) 0.0322(4) Uani 1 1 d . . . . .
H33 H 0.983825 0.005453 0.644387 0.039 Uiso 1 1 calc R U . . .
C34 C 1.08688(15) 0.08145(12) 0.69388(9) 0.0364(4) Uani 1 1 d . . . . .
H34 H 1.156921 0.048721 0.697991 0.044 Uiso 1 1 calc R U . . .
C35 C 1.08771(16) 0.15507(12) 0.71915(10) 0.0389(4) Uani 1 1 d . . . . .
H35 H 1.159472 0.173484 0.739492 0.047 Uiso 1 1 calc R U . . .
C36 C 0.98394(15) 0.20245(11) 0.71496(8) 0.0307(4) Uani 1 1 d . . . . .
H36 H 0.985343 0.252933 0.732558 0.037 Uiso 1 1 calc R U . . .
C37 C 0.61793(13) 0.16279(8) 0.69003(6) 0.0171(3) Uani 1 1 d . . . . .
C38 C 0.63833(14) 0.09490(9) 0.72429(7) 0.0221(3) Uani 1 1 d . . . . .
H38 H 0.717915 0.084932 0.740736 0.026 Uiso 1 1 calc R U . . .
C39 C 0.54407(14) 0.04224(9) 0.73445(7) 0.0238(3) Uani 1 1 d . . . . .
H39 H 0.559092 -0.003105 0.758050 0.029 Uiso 1 1 calc R U . . .
C40 C 0.42781(14) 0.05583(9) 0.71013(7) 0.0247(3) Uani 1 1 d . . . . .
H40 H 0.363774 0.018983 0.715766 0.030 Uiso 1 1 calc R U . . .
C41 C 0.40566(14) 0.12349(10) 0.67755(7) 0.0259(3) Uani 1 1 d . . . . .
H41 H 0.325637 0.133435 0.661647 0.031 Uiso 1 1 calc R U . . .
C42 C 0.49973(14) 0.17708(9) 0.66791(7) 0.0215(3) Uani 1 1 d . . . . .
H42 H 0.483028 0.223650 0.646091 0.026 Uiso 1 1 calc R U . . .
C43 C 0.73555(15) 0.27873(9) 0.75853(7) 0.0221(3) Uani 1 1 d . . . . .
C44 C 0.81055(19) 0.34221(11) 0.77291(8) 0.0358(4) Uani 1 1 d . . . . .
H44 H 0.863664 0.362829 0.743020 0.043 Uiso 1 1 calc R U . . .
C45 C 0.8088(3) 0.37591(13) 0.83041(9) 0.0527(6) Uani 1 1 d . . . . .
H45 H 0.861023 0.418852 0.839431 0.063 Uiso 1 1 calc R U . . .
C46 C 0.7315(3) 0.34703(13) 0.87429(9) 0.0512(6) Uani 1 1 d . . . . .
H46 H 0.730081 0.370136 0.913388 0.061 Uiso 1 1 calc R U . . .
C47 C 0.6566(2) 0.28464(11) 0.86105(8) 0.0355(4) Uani 1 1 d . . . . .
H47 H 0.603348 0.264766 0.891164 0.043 Uiso 1 1 calc R U . . .
C48 C 0.65818(16) 0.25035(9) 0.80390(7) 0.0254(3) Uani 1 1 d . . . . .
H48 H 0.606136 0.207146 0.795532 0.030 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
N1 Ru1 N2 77.62(5) . . ?
N1 Ru1 P1 90.96(4) . . ?
N2 Ru1 P1 168.57(3) . . ?
N1 Ru1 P2 171.26(4) . . ?
N2 Ru1 P2 94.37(3) . . ?
P1 Ru1 P2 97.045(14) . . ?
N1 Ru1 Cl1 81.50(4) . . ?
N2 Ru1 Cl1 90.70(4) . . ?
P1 Ru1 Cl1 87.448(14) . . ?
P2 Ru1 Cl1 102.298(13) . . ?
N1 Ru1 Cl2 81.92(4) . . ?
N2 Ru1 Cl2 84.26(3) . . ?
P1 Ru1 Cl2 94.347(14) . . ?
P2 Ru1 Cl2 93.922(13) . . ?
Cl1 Ru1 Cl2 163.348(13) . . ?
C1 N1 Ru1 113.72(9) . . ?
C1 N1 H1NA 111.4(16) . . ?
Ru1 N1 H1NA 109.2(16) . . ?
C1 N1 H1NB 109.5(16) . . ?
Ru1 N1 H1NB 106.7(16) . . ?
H1NA N1 H1NB 106(2) . . ?
C7 N2 C2 111.22(12) . . ?
C7 N2 Ru1 120.81(9) . . ?
C2 N2 Ru1 108.76(9) . . ?
C7 N2 H2N 111.4(14) . . ?
C2 N2 H2N 105.9(14) . . ?
Ru1 N2 H2N 97.1(14) . . ?
C25 P1 C13 99.65(7) . . ?
C25 P1 C19 100.14(7) . . ?
C13 P1 C19 101.25(7) . . ?
C25 P1 Ru1 119.25(5) . . ?
C13 P1 Ru1 107.89(5) . . ?
C19 P1 Ru1 124.70(5) . . ?
C37 P2 C31 100.80(7) . . ?
C37 P2 C43 98.26(7) . . ?
C31 P2 C43 100.91(7) . . ?
C37 P2 Ru1 121.92(5) . . ?
C31 P2 Ru1 116.89(5) . . ?
C43 P2 Ru1 114.50(5) . . ?
C2 C1 C6 120.03(14) . . ?
C2 C1 N1 118.51(13) . . ?
C6 C1 N1 121.46(13) . . ?
C1 C2 C3 120.19(13) . . ?
C1 C2 N2 118.93(13) . . ?
C3 C2 N2 120.87(13) . . ?
C4 C3 C2 119.59(14) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.40(14) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 119.80(14) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 119.97(14) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C12 C7 C8 119.90(17) . . ?
C12 C7 N2 119.95(17) . . ?
C8 C7 N2 120.15(15) . . ?
C7 C8 C9 119.9(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.3(2) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 121.2(2) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C11 118.7(2) . . ?
C7 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C14 C13 C18 118.67(14) . . ?
C14 C13 P1 122.95(12) . . ?
C18 C13 P1 118.08(11) . . ?
C13 C14 C15 120.55(16) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 120.20(17) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.99(16) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.24(17) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 120.34(16) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C24 C19 C20 117.70(15) . . ?
C24 C19 P1 120.27(12) . . ?
C20 C19 P1 121.88(13) . . ?
C21 C20 C19 120.95(17) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 120.40(17) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.65(16) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.15(18) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 120.96(16) . . ?
C23 C24 H24 119.5 . . ?
C19 C24 H24 119.5 . . ?
C30 C25 C26 118.49(14) . . ?
C30 C25 P1 120.14(11) . . ?
C26 C25 P1 121.18(12) . . ?
C27 C26 C25 120.71(16) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.19(16) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 119.73(15) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 120.02(15) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 120.82(14) . . ?
C25 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C36 C31 C32 118.24(15) . . ?
C36 C31 P2 121.18(13) . . ?
C32 C31 P2 120.58(12) . . ?
C33 C32 C31 121.10(16) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 119.90(18) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 119.84(16) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.40(17) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.44(18) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C42 C37 C38 118.32(13) . . ?
C42 C37 P2 119.54(11) . . ?
C38 C37 P2 121.83(11) . . ?
C39 C38 C37 121.01(14) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 119.97(14) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 119.59(14) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 120.61(14) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C37 C42 C41 120.42(14) . . ?
C37 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C48 117.55(14) . . ?
C44 C43 P2 119.64(12) . . ?
C48 C43 P2 122.79(12) . . ?
C45 C44 C43 121.14(17) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C46 C45 C44 120.20(19) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C47 C46 C45 119.63(18) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C48 120.59(17) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C47 C48 C43 120.89(16) . . ?
C47 C48 H48 119.6 . . ?
C43 C48 H48 119.6 . . ?
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 N1 2.1597(13) . ?
Ru1 N2 2.2841(12) . ?
Ru1 P1 2.3006(4) . ?
Ru1 P2 2.3265(4) . ?
Ru1 Cl1 2.4127(4) . ?
Ru1 Cl2 2.4246(4) . ?
N1 C1 1.4482(19) . ?
N1 H1NA 0.86(2) . ?
N1 H1NB 0.85(2) . ?
N2 C7 1.461(2) . ?
N2 C2 1.4708(18) . ?
N2 H2N 0.82(2) . ?
P1 C25 1.8359(15) . ?
P1 C13 1.8482(15) . ?
P1 C19 1.8488(16) . ?
P2 C37 1.8406(14) . ?
P2 C31 1.8462(15) . ?
P2 C43 1.8622(15) . ?
C1 C2 1.384(2) . ?
C1 C6 1.396(2) . ?
C2 C3 1.395(2) . ?
C3 C4 1.390(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.384(2) . ?
C7 C8 1.387(3) . ?
C8 C9 1.392(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.368(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.409(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.393(2) . ?
C13 C18 1.402(2) . ?
C14 C15 1.396(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.395(2) . ?
C19 C20 1.400(2) . ?
C20 C21 1.390(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.388(2) . ?
C25 C26 1.401(2) . ?
C26 C27 1.388(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(2) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.394(2) . ?
C31 C32 1.396(2) . ?
C32 C33 1.389(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.391(2) . ?
C37 C38 1.4060(19) . ?
C38 C39 1.387(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.386(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.394(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.396(2) . ?
C43 C48 1.402(2) . ?
C44 C45 1.395(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.382(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.375(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.392(2) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C44 H44 Cl2 0.95 2.45 3.3187(17) 152.1 . yes
C42 H42 Cl1 0.95 2.51 3.3090(15) 141.6 . yes
C24 H24 Cl2 0.95 2.54 3.3742(17) 146.6 . yes
C18 H18 Cl1 0.95 2.96 3.6192(16) 127.9 . yes
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 N1 C1 C2 -11.46(18) . . . . ?
Ru1 N1 C1 C6 168.51(12) . . . . ?
C6 C1 C2 C3 0.1(2) . . . . ?
N1 C1 C2 C3 -179.98(14) . . . . ?
C6 C1 C2 N2 179.17(13) . . . . ?
N1 C1 C2 N2 -0.9(2) . . . . ?
C7 N2 C2 C1 -123.74(15) . . . . ?
Ru1 N2 C2 C1 11.66(16) . . . . ?
C7 N2 C2 C3 55.37(18) . . . . ?
Ru1 N2 C2 C3 -169.23(11) . . . . ?
C1 C2 C3 C4 -0.2(2) . . . . ?
N2 C2 C3 C4 -179.34(14) . . . . ?
C2 C3 C4 C5 0.5(2) . . . . ?
C3 C4 C5 C6 -0.6(2) . . . . ?
C4 C5 C6 C1 0.4(2) . . . . ?
C2 C1 C6 C5 -0.2(2) . . . . ?
N1 C1 C6 C5 179.89(15) . . . . ?
C2 N2 C7 C12 -128.80(15) . . . . ?
Ru1 N2 C7 C12 101.91(15) . . . . ?
C2 N2 C7 C8 50.89(19) . . . . ?
Ru1 N2 C7 C8 -78.40(17) . . . . ?
C12 C7 C8 C9 -1.8(3) . . . . ?
N2 C7 C8 C9 178.50(15) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C8 C9 C10 C11 1.5(3) . . . . ?
C9 C10 C11 C12 0.4(3) . . . . ?
C8 C7 C12 C11 3.6(3) . . . . ?
N2 C7 C12 C11 -176.72(16) . . . . ?
C10 C11 C12 C7 -2.9(3) . . . . ?
C25 P1 C13 C14 -135.26(13) . . . . ?
C19 P1 C13 C14 -32.79(14) . . . . ?
Ru1 P1 C13 C14 99.60(13) . . . . ?
C25 P1 C13 C18 51.04(13) . . . . ?
C19 P1 C13 C18 153.50(12) . . . . ?
Ru1 P1 C13 C18 -74.11(12) . . . . ?
C18 C13 C14 C15 0.1(2) . . . . ?
P1 C13 C14 C15 -173.57(13) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C15 C16 C17 C18 0.1(3) . . . . ?
C16 C17 C18 C13 0.5(3) . . . . ?
C14 C13 C18 C17 -0.6(2) . . . . ?
P1 C13 C18 C17 173.37(13) . . . . ?
C25 P1 C19 C24 176.10(13) . . . . ?
C13 P1 C19 C24 74.02(14) . . . . ?
Ru1 P1 C19 C24 -47.23(15) . . . . ?
C25 P1 C19 C20 0.66(14) . . . . ?
C13 P1 C19 C20 -101.42(13) . . . . ?
Ru1 P1 C19 C20 137.34(11) . . . . ?
C24 C19 C20 C21 -2.8(2) . . . . ?
P1 C19 C20 C21 172.74(13) . . . . ?
C19 C20 C21 C22 -1.2(3) . . . . ?
C20 C21 C22 C23 3.3(3) . . . . ?
C21 C22 C23 C24 -1.4(3) . . . . ?
C22 C23 C24 C19 -2.7(3) . . . . ?
C20 C19 C24 C23 4.7(2) . . . . ?
P1 C19 C24 C23 -170.92(14) . . . . ?
C13 P1 C25 C30 -153.91(13) . . . . ?
C19 P1 C25 C30 102.71(13) . . . . ?
Ru1 P1 C25 C30 -37.01(15) . . . . ?
C13 P1 C25 C26 31.12(16) . . . . ?
C19 P1 C25 C26 -72.26(16) . . . . ?
Ru1 P1 C25 C26 148.02(13) . . . . ?
C30 C25 C26 C27 0.4(3) . . . . ?
P1 C25 C26 C27 175.50(16) . . . . ?
C25 C26 C27 C28 -1.5(3) . . . . ?
C26 C27 C28 C29 0.5(3) . . . . ?
C27 C28 C29 C30 1.4(3) . . . . ?
C26 C25 C30 C29 1.5(2) . . . . ?
P1 C25 C30 C29 -173.58(12) . . . . ?
C28 C29 C30 C25 -2.5(2) . . . . ?
C37 P2 C31 C36 -141.47(13) . . . . ?
C43 P2 C31 C36 -40.77(14) . . . . ?
Ru1 P2 C31 C36 84.07(13) . . . . ?
C37 P2 C31 C32 39.30(13) . . . . ?
C43 P2 C31 C32 140.00(12) . . . . ?
Ru1 P2 C31 C32 -95.16(12) . . . . ?
C36 C31 C32 C33 2.8(2) . . . . ?
P2 C31 C32 C33 -177.93(12) . . . . ?
C31 C32 C33 C34 -1.0(3) . . . . ?
C32 C33 C34 C35 -1.5(3) . . . . ?
C33 C34 C35 C36 2.0(3) . . . . ?
C34 C35 C36 C31 -0.1(3) . . . . ?
C32 C31 C36 C35 -2.3(2) . . . . ?
P2 C31 C36 C35 178.49(13) . . . . ?
C31 P2 C37 C42 -156.35(12) . . . . ?
C43 P2 C37 C42 100.80(13) . . . . ?
Ru1 P2 C37 C42 -24.94(14) . . . . ?
C31 P2 C37 C38 30.13(14) . . . . ?
C43 P2 C37 C38 -72.72(13) . . . . ?
Ru1 P2 C37 C38 161.54(10) . . . . ?
C42 C37 C38 C39 1.8(2) . . . . ?
P2 C37 C38 C39 175.37(12) . . . . ?
C37 C38 C39 C40 0.7(2) . . . . ?
C38 C39 C40 C41 -2.3(2) . . . . ?
C39 C40 C41 C42 1.4(2) . . . . ?
C38 C37 C42 C41 -2.6(2) . . . . ?
P2 C37 C42 C41 -176.37(12) . . . . ?
C40 C41 C42 C37 1.1(2) . . . . ?
C37 P2 C43 C44 -176.84(15) . . . . ?
C31 P2 C43 C44 80.41(15) . . . . ?
Ru1 P2 C43 C44 -46.04(16) . . . . ?
C37 P2 C43 C48 1.39(15) . . . . ?
C31 P2 C43 C48 -101.37(14) . . . . ?
Ru1 P2 C43 C48 132.18(12) . . . . ?
C48 C43 C44 C45 0.3(3) . . . . ?
P2 C43 C44 C45 178.58(18) . . . . ?
C43 C44 C45 C46 -0.5(4) . . . . ?
C44 C45 C46 C47 0.3(4) . . . . ?
C45 C46 C47 C48 0.1(4) . . . . ?
C46 C47 C48 C43 -0.3(3) . . . . ?
C44 C43 C48 C47 0.1(3) . . . . ?
P2 C43 C48 C47 -178.16(14) . . . . ?
