#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:21:00 +0300 (Tue, 05 May 2020) $
#$Revision: 251628 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/35/7703539.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_7703539
loop_
_publ_author_name
'Dutta, Debarpan'
'Kundu, Suman'
'Weyhermüller, Thomas'
'Ghosh, Prasanta'
_publ_section_title
;
 Metal promoted conversion of aromatic amines to ortho-phenylenediimine
 derivatives by a radical coupling path.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5015
_journal_page_last               5019
_journal_paper_doi               10.1039/d0dt00089b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C42 H33 Cl2 N2 O0.7 P Ru S1.3'
_chemical_formula_weight         821.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-01-03 deposited with the CCDC.	2020-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                102.528(2)
_cell_angle_beta                 94.871(2)
_cell_angle_gamma                101.684(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9122(5)
_cell_length_b                   13.5323(7)
_cell_length_c                   15.4334(7)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.67
_cell_volume                     1960.94(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_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  0.0450
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20135
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.753
_diffrn_reflns_theta_min         2.755
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       niddle
_exptl_crystal_F_000             837
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.668
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.0024(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         7414
_refine_ls_number_restraints     107
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0365P)²+23.3368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1964
_refine_ls_wR_factor_ref         0.2033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6233
_reflns_number_total             7414
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00089b2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7703537--7703539.cif.'
_cod_original_formula_sum        'C42 H33 Cl2 N2 O0.70 P Ru S1.30'
_cod_database_code               7703539
_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.
;
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
N1 N 0.2309(7) 0.8145(5) 0.2663(5) 0.0386(16) Uani 0.701(10) 1 d D . P A 1
H1 H 0.161775 0.800234 0.224518 0.046 Uiso 0.701(10) 1 calc R U P A 1
C1 C 0.311(3) 0.9078(9) 0.295(3) 0.040(2) Uani 0.701(10) 1 d D U P A 1
C2 C 0.283(2) 1.0012(11) 0.2759(19) 0.060(7) Uani 0.701(10) 1 d D U P A 1
C3 C 0.3666(18) 1.0942(9) 0.3153(11) 0.061(5) Uani 0.701(10) 1 d D U P A 1
H3 H 0.346956 1.154557 0.303113 0.073 Uiso 0.701(10) 1 calc R U P A 1
C4 C 0.484(2) 1.0992(11) 0.3754(19) 0.062(8) Uani 0.701(10) 1 d D U P A 1
H4 H 0.536888 1.164469 0.406096 0.075 Uiso 0.701(10) 1 calc R U P A 1
C5 C 0.526(3) 1.0133(8) 0.391(3) 0.042(4) Uani 0.701(10) 1 d D U P A 1
H5 H 0.607933 1.020288 0.428886 0.050 Uiso 0.701(10) 1 calc R U P A 1
C6 C 0.4417(19) 0.9136(6) 0.3491(17) 0.032(4) Uani 0.701(10) 1 d D U P A 1
N2 N 0.4527(6) 0.8193(5) 0.3603(4) 0.0280(13) Uani 0.701(10) 1 d D . P A 1
N1' N 0.2309(7) 0.8145(5) 0.2663(5) 0.0386(16) Uani 0.299(10) 1 d D . P A 2
H1' H 0.160930 0.800556 0.225163 0.046 Uiso 0.299(10) 1 calc R U P A 2
C1' C 0.313(6) 0.9073(18) 0.294(6) 0.040(2) Uani 0.299(10) 1 d D . P A 2
C2' C 0.303(7) 0.997(2) 0.261(5) 0.060(7) Uani 0.299(10) 1 d D . P A 2
C3' C 0.401(4) 1.0853(17) 0.288(3) 0.061(5) Uani 0.299(10) 1 d D . P A 2
H3' H 0.401252 1.139796 0.260294 0.073 Uiso 0.299(10) 1 calc R U P A 2
C4' C 0.506(7) 1.094(2) 0.359(5) 0.062(8) Uani 0.299(10) 1 d D . P A 2
H4' H 0.568059 1.158029 0.381469 0.075 Uiso 0.299(10) 1 calc R U P A 2
C5' C 0.520(8) 1.0138(14) 0.398(7) 0.042(4) Uani 0.299(10) 1 d D . P A 2
H5' H 0.586523 1.024113 0.447139 0.050 Uiso 0.299(10) 1 calc R U P A 2
C6' C 0.430(5) 0.9146(9) 0.361(4) 0.032(4) Uani 0.299(10) 1 d D . P A 2
N2' N 0.4527(6) 0.8193(5) 0.3603(4) 0.0280(13) Uani 0.299(10) 1 d D . P A 2
C7 C 0.5786(8) 0.7993(6) 0.3964(5) 0.0287(16) Uani 1 1 d . . . . .
C8 C 0.7101(8) 0.8589(7) 0.3976(6) 0.042(2) Uani 1 1 d . . . . .
H8 H 0.719843 0.920255 0.378473 0.050 Uiso 1 1 calc R U . . .
C9 C 0.8281(9) 0.8282(8) 0.4271(7) 0.050(2) Uani 1 1 d . . . . .
H9 H 0.915576 0.870539 0.429633 0.060 Uiso 1 1 calc R U . . .
C10 C 0.8166(9) 0.7367(8) 0.4523(7) 0.047(2) Uani 1 1 d . . . . .
H10 H 0.896109 0.716244 0.470897 0.056 Uiso 1 1 calc R U . . .
C11 C 0.6885(8) 0.6751(7) 0.4503(6) 0.040(2) Uani 1 1 d . . . . .
H11 H 0.681184 0.612792 0.467771 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5688(8) 0.7046(6) 0.4225(5) 0.0318(17) Uani 1 1 d . . . . .
C13 C 0.3568(8) 0.6120(6) 0.5134(6) 0.0327(17) Uani 1 1 d . . . . .
C14 C 0.4500(9) 0.6264(6) 0.5890(6) 0.0382(19) Uani 1 1 d . . . . .
H14 H 0.545026 0.645743 0.586903 0.046 Uiso 1 1 calc R U . . .
C15 C 0.4020(10) 0.6120(7) 0.6678(6) 0.048(2) Uani 1 1 d . . . . .
H15 H 0.465090 0.622988 0.718987 0.058 Uiso 1 1 calc R U . . .
C16 C 0.2624(11) 0.5818(8) 0.6714(7) 0.054(2) Uani 1 1 d . . . . .
H16 H 0.230941 0.571200 0.724493 0.065 Uiso 1 1 calc R U . . .
C17 C 0.1697(11) 0.5675(9) 0.5964(7) 0.059(3) Uani 1 1 d . . . . .
H17 H 0.074858 0.547630 0.598762 0.071 Uiso 1 1 calc R U . . .
C18 C 0.2159(10) 0.5822(8) 0.5172(6) 0.048(2) Uani 1 1 d . . . . .
H18 H 0.152275 0.572139 0.466416 0.058 Uiso 1 1 calc R U . . .
O1 O 0.1628(14) 0.9818(11) 0.2186(11) 0.076(3) Uani 0.701(10) 1 d D U P A 1
C19 C 0.0659(17) 1.0402(14) 0.2338(9) 0.050(3) Uani 0.701(10) 1 d DG U P A 1
C20 C 0.0295(19) 1.0809(14) 0.3170(8) 0.078(5) Uani 0.701(10) 1 d G U P A 1
H20 H 0.076581 1.072886 0.368795 0.093 Uiso 0.701(10) 1 calc R U P A 1
C21 C -0.0773(18) 1.1336(13) 0.3226(10) 0.104(8) Uani 0.701(10) 1 d G U P A 1
H21 H -0.101697 1.160874 0.378208 0.125 Uiso 0.701(10) 1 calc R U P A 1
C22 C -0.1477(15) 1.1457(14) 0.2451(12) 0.116(9) Uani 0.701(10) 1 d G U P A 1
H22 H -0.219206 1.180925 0.248879 0.140 Uiso 0.701(10) 1 calc R U P A 1
C23 C -0.1113(14) 1.1049(12) 0.1620(10) 0.074(5) Uani 0.701(10) 1 d G U P A 1
H23 H -0.158436 1.112988 0.110137 0.089 Uiso 0.701(10) 1 calc R U P A 1
C24 C -0.0045(15) 1.0522(12) 0.1563(8) 0.059(4) Uani 0.701(10) 1 d G U P A 1
H24 H 0.019842 1.024999 0.100722 0.070 Uiso 0.701(10) 1 calc R U P A 1
S2' S 0.1780(15) 0.9832(10) 0.1679(10) 0.076(3) Uani 0.299(10) 1 d D U P A 2
C19' C 0.054(4) 1.040(4) 0.218(3) 0.050(3) Uani 0.299(10) 1 d DG . P A 2
C20' C 0.045(4) 1.049(4) 0.308(3) 0.078(5) Uani 0.299(10) 1 d G . P A 2
H20' H 0.104857 1.022098 0.342185 0.093 Uiso 0.299(10) 1 calc R U P A 2
C21' C -0.053(5) 1.097(4) 0.349(2) 0.104(8) Uani 0.299(10) 1 d G . P A 2
H21' H -0.058598 1.102182 0.409328 0.125 Uiso 0.299(10) 1 calc R U P A 2
C22' C -0.142(4) 1.136(4) 0.298(3) 0.116(9) Uani 0.299(10) 1 d G . P A 2
H22' H -0.207791 1.168154 0.325174 0.140 Uiso 0.299(10) 1 calc R U P A 2
C23' C -0.134(4) 1.128(3) 0.208(3) 0.074(5) Uani 0.299(10) 1 d G . P A 2
H23' H -0.193531 1.154043 0.173877 0.089 Uiso 0.299(10) 1 calc R U P A 2
C24' C -0.036(4) 1.080(3) 0.167(2) 0.059(4) Uani 0.299(10) 1 d G . P A 2
H24' H -0.030077 1.073960 0.106732 0.070 Uiso 0.299(10) 1 calc R U P A 2
C25 C 0.5142(8) 0.6718(6) 0.1813(5) 0.0306(16) Uani 1 1 d . . . . .
C26 C 0.6236(9) 0.6236(8) 0.1995(6) 0.045(2) Uani 1 1 d . . . . .
H26 H 0.604455 0.558957 0.213155 0.054 Uiso 1 1 calc R U . . .
C27 C 0.7580(10) 0.6725(9) 0.1970(8) 0.061(3) Uani 1 1 d . . . . .
H27 H 0.829383 0.639817 0.208270 0.073 Uiso 1 1 calc R U . . .
C28 C 0.7896(11) 0.7680(10) 0.1784(8) 0.071(3) Uani 1 1 d . . . . .
H28 H 0.881565 0.799804 0.176943 0.086 Uiso 1 1 calc R U . . .
C29 C 0.6849(11) 0.8170(8) 0.1617(7) 0.056(3) Uani 1 1 d . . . . .
H29 H 0.706009 0.881946 0.148844 0.067 Uiso 1 1 calc R U . . .
C30 C 0.5492(9) 0.7701(7) 0.1640(6) 0.042(2) Uani 1 1 d . . . . .
H30 H 0.479403 0.804596 0.153807 0.050 Uiso 1 1 calc R U . . .
C31 C 0.2375(8) 0.6289(6) 0.0893(5) 0.0306(16) Uani 1 1 d . . . . .
C32 C 0.2996(11) 0.6260(9) 0.0122(6) 0.057(3) Uani 1 1 d . . . . .
H32 H 0.391799 0.620692 0.013443 0.068 Uiso 1 1 calc R U . . .
C33 C 0.2274(14) 0.6309(12) -0.0664(7) 0.082(4) Uani 1 1 d . . . . .
H33 H 0.271384 0.631088 -0.117301 0.099 Uiso 1 1 calc R U . . .
C34 C 0.0903(13) 0.6355(10) -0.0693(7) 0.068(3) Uani 1 1 d . . . . .
H34 H 0.040998 0.636398 -0.123092 0.081 Uiso 1 1 calc R U . . .
C35 C 0.0249(11) 0.6389(8) 0.0051(7) 0.055(3) Uani 1 1 d . . . . .
H35 H -0.067413 0.644112 0.002582 0.066 Uiso 1 1 calc R U . . .
C36 C 0.0991(9) 0.6344(7) 0.0864(6) 0.041(2) Uani 1 1 d . . . . .
H36 H 0.055150 0.635166 0.137399 0.050 Uiso 1 1 calc R U . . .
C37 C 0.3180(8) 0.4772(6) 0.1738(6) 0.0333(17) Uani 1 1 d . . . . .
C38 C 0.2471(9) 0.4221(6) 0.2282(6) 0.0381(19) Uani 1 1 d . . . . .
H38 H 0.212014 0.456738 0.276935 0.046 Uiso 1 1 calc R U . . .
C39 C 0.2284(10) 0.3132(7) 0.2091(7) 0.049(2) Uani 1 1 d . . . . .
H39 H 0.181408 0.275882 0.245750 0.059 Uiso 1 1 calc R U . . .
C40 C 0.2793(11) 0.2621(7) 0.1370(8) 0.059(3) Uani 1 1 d . . . . .
H40 H 0.266011 0.190114 0.124269 0.071 Uiso 1 1 calc R U . . .
C41 C 0.3505(12) 0.3177(7) 0.0829(8) 0.062(3) Uani 1 1 d . . . . .
H41 H 0.386095 0.282884 0.034362 0.075 Uiso 1 1 calc R U . . .
C42 C 0.3691(11) 0.4240(7) 0.1004(7) 0.052(2) Uani 1 1 d . . . . .
H42 H 0.415781 0.460634 0.063179 0.063 Uiso 1 1 calc R U . . .
Cl1 Cl 0.05383(19) 0.59234(16) 0.29626(14) 0.0386(5) Uani 1 1 d . . . . .
Cl2 Cl 0.2047(2) 0.80212(18) 0.45961(15) 0.0458(5) Uani 1 1 d . . . . .
P1 P 0.33410(19) 0.61881(15) 0.19314(13) 0.0265(4) Uani 1 1 d . . . . .
Ru1 Ru 0.28026(6) 0.70939(5) 0.32596(4) 0.0242(2) Uani 1 1 d . . . . .
S1 S 0.40421(19) 0.61635(14) 0.40447(13) 0.0298(4) Uani 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'
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
C1 N1 Ru1 114.9(7) . . ?
C1 N1 H1 122.5 . . ?
Ru1 N1 H1 122.5 . . ?
N1 C1 C2 125.9(9) . . ?
N1 C1 C6 115.3(8) . . ?
C2 C1 C6 118.8(8) . . ?
C3 C2 O1 127.2(12) . . ?
C3 C2 C1 121.0(10) . . ?
O1 C2 C1 111.8(11) . . ?
C2 C3 C4 119.1(11) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 123.8(11) . . ?
C5 C4 H4 118.1 . . ?
C3 C4 H4 118.1 . . ?
C4 C5 C6 118.3(11) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
N2 C6 C5 129.5(8) . . ?
N2 C6 C1 111.5(8) . . ?
C5 C6 C1 118.3(9) . . ?
C6 N2 C7 123.1(8) . . ?
C6 N2 Ru1 115.6(7) . . ?
C7 N2 Ru1 121.3(5) . . ?
C1' N1' Ru1 114.8(11) . . ?
C1' N1' H1' 122.6 . . ?
Ru1 N1' H1' 122.6 . . ?
N1' C1' C2' 126.4(18) . . ?
N1' C1' C6' 114.6(12) . . ?
C2' C1' C6' 118.9(12) . . ?
C3' C2' C1' 121.0(13) . . ?
C3' C2' S2' 119(2) . . ?
C1' C2' S2' 119.0(17) . . ?
C2' C3' C4' 119.0(16) . . ?
C2' C3' H3' 120.5 . . ?
C4' C3' H3' 120.5 . . ?
C5' C4' C3' 123.6(14) . . ?
C5' C4' H4' 118.2 . . ?
C3' C4' H4' 118.2 . . ?
C4' C5' C6' 118.4(17) . . ?
C4' C5' H5' 120.8 . . ?
C6' C5' H5' 120.8 . . ?
N2' C6' C5' 129.2(19) . . ?
N2' C6' C1' 110.7(15) . . ?
C5' C6' C1' 118.0(11) . . ?
C6' N2' C7 125.2(10) . . ?
C6' N2' Ru1 112.4(15) . . ?
C7 N2' Ru1 121.3(5) . . ?
C8 C7 C12 117.6(7) . . ?
C8 C7 N2' 124.9(7) . . ?
C12 C7 N2' 116.9(6) . . ?
C8 C7 N2 124.9(7) . . ?
C12 C7 N2 116.9(6) . . ?
C7 C8 C9 120.9(8) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 120.6(8) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.1(8) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.6(8) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 120.2(7) . . ?
C11 C12 S1 120.4(6) . . ?
C7 C12 S1 118.8(5) . . ?
C14 C13 C18 119.5(8) . . ?
C14 C13 S1 124.6(7) . . ?
C18 C13 S1 115.6(6) . . ?
C13 C14 C15 119.8(9) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.7(9) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C17 C16 C15 119.5(9) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 120.5(9) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 120.0(9) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C19 O1 C2 121.9(18) . . ?
O1 C19 C20 125.8(10) . . ?
O1 C19 C24 114.0(10) . . ?
C20 C19 C24 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C19' S2' C2' 102(4) . . ?
C20' C19' C24' 120.0 . . ?
C20' C19' S2' 120(3) . . ?
C24' C19' S2' 120(3) . . ?
C19' C20' C21' 120.0 . . ?
C19' C20' H20' 120.0 . . ?
C21' C20' H20' 120.0 . . ?
C22' C21' C20' 120.0 . . ?
C22' C21' H21' 120.0 . . ?
C20' C21' H21' 120.0 . . ?
C23' C22' C21' 120.0 . . ?
C23' C22' H22' 120.0 . . ?
C21' C22' H22' 120.0 . . ?
C22' C23' C24' 120.0 . . ?
C22' C23' H23' 120.0 . . ?
C24' C23' H23' 120.0 . . ?
C23' C24' C19' 120.0 . . ?
C23' C24' H24' 120.0 . . ?
C19' C24' H24' 120.0 . . ?
C30 C25 C26 117.7(8) . . ?
C30 C25 P1 118.9(6) . . ?
C26 C25 P1 122.9(6) . . ?
C27 C26 C25 119.7(9) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 121.5(9) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 119.7(9) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 120.2(10) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C25 121.2(9) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
C32 C31 C36 119.1(8) . . ?
C32 C31 P1 120.6(6) . . ?
C36 C31 P1 120.2(6) . . ?
C33 C32 C31 121.1(10) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C34 C33 C32 119.6(11) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 121.2(10) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 119.3(10) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C31 C36 C35 119.5(9) . . ?
C31 C36 H36 120.3 . . ?
C35 C36 H36 120.3 . . ?
C38 C37 C42 119.6(8) . . ?
C38 C37 P1 120.3(6) . . ?
C42 C37 P1 120.0(7) . . ?
C37 C38 C39 119.5(8) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C40 C39 C38 120.3(9) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 119.9(8) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.4(9) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C37 120.2(9) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
C25 P1 C31 102.8(4) . . ?
C25 P1 C37 105.1(3) . . ?
C31 P1 C37 101.9(4) . . ?
C25 P1 Ru1 109.4(3) . . ?
C31 P1 Ru1 116.4(3) . . ?
C37 P1 Ru1 119.4(3) . . ?
N1' Ru1 N2' 79.1(3) . . ?
N1 Ru1 N2 79.1(3) . . ?
N1' Ru1 P1 90.6(2) . . ?
N1 Ru1 P1 90.6(2) . . ?
N2' Ru1 P1 98.31(18) . . ?
N2 Ru1 P1 98.31(18) . . ?
N1' Ru1 S1 163.2(2) . . ?
N1 Ru1 S1 163.2(2) . . ?
N2' Ru1 S1 84.36(18) . . ?
N2 Ru1 S1 84.36(18) . . ?
P1 Ru1 S1 89.19(7) . . ?
N1' Ru1 Cl1 97.4(2) . . ?
N1 Ru1 Cl1 97.4(2) . . ?
N2' Ru1 Cl1 171.92(18) . . ?
N2 Ru1 Cl1 171.92(18) . . ?
P1 Ru1 Cl1 88.96(7) . . ?
S1 Ru1 Cl1 99.34(7) . . ?
N1' Ru1 Cl2 87.2(2) . . ?
N1 Ru1 Cl2 87.2(2) . . ?
N2' Ru1 Cl2 85.26(19) . . ?
N2 Ru1 Cl2 85.26(19) . . ?
P1 Ru1 Cl2 175.39(8) . . ?
S1 Ru1 Cl2 94.07(8) . . ?
Cl1 Ru1 Cl2 87.30(8) . . ?
C12 S1 C13 106.2(4) . . ?
C12 S1 Ru1 97.2(3) . . ?
C13 S1 Ru1 114.7(3) . . ?
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
N1 C1 1.309(11) . ?
N1 Ru1 1.971(7) . ?
N1 H1 0.8600 . ?
C1 C2 1.434(15) . ?
C1 C6 1.456(13) . ?
C2 C3 1.341(16) . ?
C2 O1 1.367(14) . ?
C3 C4 1.410(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.37(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.420(12) . ?
C5 H5 0.9300 . ?
C6 N2 1.348(10) . ?
N2 C7 1.422(9) . ?
N2 Ru1 1.973(6) . ?
N1' C1' 1.310(13) . ?
N1' Ru1 1.971(7) . ?
N1' H1' 0.8600 . ?
C1' C2' 1.433(17) . ?
C1' C6' 1.458(15) . ?
C2' C3' 1.342(18) . ?
C2' S2' 1.765(18) . ?
C3' C4' 1.411(18) . ?
C3' H3' 0.9300 . ?
C4' C5' 1.37(2) . ?
C4' H4' 0.9300 . ?
C5' C6' 1.421(13) . ?
C5' H5' 0.9300 . ?
C6' N2' 1.351(13) . ?
N2' C7 1.422(9) . ?
N2' Ru1 1.973(6) . ?
C7 C8 1.384(11) . ?
C7 C12 1.413(11) . ?
C8 C9 1.391(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.363(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.365(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(10) . ?
C11 H11 0.9300 . ?
C12 S1 1.776(8) . ?
C13 C14 1.378(11) . ?
C13 C18 1.383(12) . ?
C13 S1 1.793(8) . ?
C14 C15 1.381(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(13) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
O1 C19 1.366(13) . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 C23 1.3900 . ?
C22 H22 0.9300 . ?
C23 C24 1.3900 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
S2' C19' 1.731(17) . ?
C19' C20' 1.3900 . ?
C19' C24' 1.3900 . ?
C20' C21' 1.3900 . ?
C20' H20' 0.9300 . ?
C21' C22' 1.3900 . ?
C21' H21' 0.9300 . ?
C22' C23' 1.3900 . ?
C22' H22' 0.9300 . ?
C23' C24' 1.3900 . ?
C23' H23' 0.9300 . ?
C24' H24' 0.9300 . ?
C25 C30 1.395(12) . ?
C25 C26 1.412(11) . ?
C25 P1 1.825(8) . ?
C26 C27 1.370(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.366(16) . ?
C27 H27 0.9300 . ?
C28 C29 1.375(16) . ?
C28 H28 0.9300 . ?
C29 C30 1.372(13) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.383(12) . ?
C31 C36 1.386(11) . ?
C31 P1 1.842(8) . ?
C32 C33 1.377(15) . ?
C32 H32 0.9300 . ?
C33 C34 1.370(17) . ?
C33 H33 0.9300 . ?
C34 C35 1.363(16) . ?
C34 H34 0.9300 . ?
C35 C36 1.420(13) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.383(12) . ?
C37 C42 1.396(12) . ?
C37 P1 1.846(8) . ?
C38 C39 1.409(12) . ?
C38 H38 0.9300 . ?
C39 C40 1.370(14) . ?
C39 H39 0.9300 . ?
C40 C41 1.385(15) . ?
C40 H40 0.9300 . ?
C41 C42 1.376(13) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
Cl1 Ru1 2.414(2) . ?
Cl2 Ru1 2.431(2) . ?
P1 Ru1 2.313(2) . ?
Ru1 S1 2.3662(19) . ?
