#------------------------------------------------------------------------------
#$Date: 2024-07-05 20:45:26 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293218 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/31/7063118.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_7063118
loop_
_publ_author_name
'Halder, Supriyo'
'Naskar, Srijita'
'Jana, Debashis'
'Kanrar, Gopal'
'Pramanik, Kausikisankar'
'Ganguly, Sanjib'
_publ_section_title
;
 Ruthenium complexes of redox non-innocent aryl-azo-oximes for catalytic
 α-alkylation of ketones and synthesis of 2-substituted quinolines
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8181
_journal_page_last               8194
_journal_paper_doi               10.1039/D4NJ00391H
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C50 H40 Cl N3 O3 P2 Ru'
_chemical_formula_sum            'C50 H40 Cl N3 O3 P2 Ru'
_chemical_formula_weight         929.31
_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     dual
_audit_creation_date             2023-06-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-10-25 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.084(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1633(17)
_cell_length_b                   12.2066(10)
_cell_length_c                   18.6526(16)
_cell_measurement_reflns_used    9688
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      29.13
_cell_measurement_theta_min      2.66
_cell_volume                     4338.6(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 QUEST SC-XRD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            98620
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.177
_diffrn_reflns_theta_min         2.585
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.4790
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1631 before and 0.0751 after correction.
The Ratio of minimum to maximum transmission is 0.6423.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         11679
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0342
_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)+(0.0279P)²+3.4339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9829
_reflns_number_total             11679
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj00391h2.cif
_cod_data_source_block           4a
_cod_depositor_comments
'Adding full bibliography for 7063114--7063119.cif.'
_cod_database_code               7063118
_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   0.909
_shelx_estimated_absorpt_t_min   0.833
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40), C41(H41),
  C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
2.b Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.20754(2) 0.59198(2) 0.33757(2) 0.02790(5) Uani 1 1 d . . . . .
Cl1 Cl 0.09972(3) 0.57724(4) 0.23118(3) 0.04118(12) Uani 1 1 d . . . . .
P1 P 0.18066(3) 0.78500(4) 0.34065(3) 0.03344(11) Uani 1 1 d . . . . .
P2 P 0.22506(2) 0.39900(4) 0.32305(3) 0.02763(9) Uani 1 1 d . . . . .
O1 O 0.12209(10) 0.53634(16) 0.43895(10) 0.0585(5) Uani 1 1 d . . . . .
O2 O 0.26040(9) 0.63663(15) 0.20300(9) 0.0479(4) Uani 1 1 d . . . . .
O3 O 0.37366(14) 0.5461(3) 0.19296(16) 0.0968(9) Uani 1 1 d . . . . .
H3 H 0.332431 0.561815 0.185604 0.145 Uiso 1 1 calc R U . . .
N1 N 0.27515(9) 0.62868(15) 0.27615(9) 0.0356(3) Uani 1 1 d . . . . .
N2 N 0.35568(9) 0.63825(16) 0.39686(10) 0.0410(4) Uani 1 1 d . . . . .
N3 N 0.30277(8) 0.61187(14) 0.41823(9) 0.0338(3) Uani 1 1 d . . . . .
C1 C 0.15452(11) 0.55779(17) 0.40123(12) 0.0366(4) Uani 1 1 d . . . . .
C2 C 0.34120(11) 0.6473(2) 0.32040(13) 0.0430(5) Uani 1 1 d . . . . .
C3 C 0.40053(12) 0.6787(3) 0.29425(16) 0.0612(8) Uani 1 1 d . . . . .
C4 C 0.44514(15) 0.7615(3) 0.3339(2) 0.0822(11) Uani 1 1 d . . . A 1
H4 H 0.434680 0.799416 0.372123 0.099 Uiso 1 1 calc R U . A 1
C5 C 0.50546(18) 0.7878(5) 0.3164(3) 0.123(2) Uani 1 1 d . . . . .
H5 H 0.534750 0.843881 0.342282 0.148 Uiso 1 1 calc R U . A 1
C6 C 0.5213(2) 0.7312(6) 0.2614(3) 0.152(3) Uani 1 1 d . . . . .
H6 H 0.562571 0.746887 0.251549 0.183 Uiso 1 1 calc R U . . .
C7 C 0.4773(2) 0.6513(6) 0.2202(3) 0.128(2) Uani 1 1 d . . . . .
H7 H 0.488667 0.614488 0.182115 0.154 Uiso 1 1 calc R U . . .
C8 C 0.41513(16) 0.6247(4) 0.2350(2) 0.0840(12) Uani 1 1 d . . . . .
C9 C 0.32362(11) 0.59767(17) 0.49966(11) 0.0378(4) Uani 1 1 d . . . . .
C10 C 0.27802(13) 0.6249(2) 0.53876(13) 0.0486(5) Uani 1 1 d . . . . .
H10 H 0.233272 0.650970 0.512648 0.058 Uiso 1 1 calc R U . . .
C11 C 0.29956(17) 0.6131(3) 0.61715(15) 0.0647(8) Uani 1 1 d . . . . .
H11 H 0.269501 0.633071 0.643567 0.078 Uiso 1 1 calc R U . . .
C12 C 0.36510(17) 0.5720(3) 0.65598(15) 0.0712(9) Uani 1 1 d . . . . .
H12 H 0.379122 0.563658 0.708380 0.085 Uiso 1 1 calc R U . . .
C13 C 0.40951(15) 0.5436(3) 0.61705(15) 0.0662(8) Uani 1 1 d . . . . .
H13 H 0.453348 0.514344 0.643253 0.079 Uiso 1 1 calc R U . . .
C14 C 0.39000(12) 0.5577(2) 0.53879(13) 0.0498(6) Uani 1 1 d . . . . .
H14 H 0.421129 0.540539 0.513073 0.060 Uiso 1 1 calc R U . . .
C15 C 0.31323(10) 0.35831(16) 0.38115(11) 0.0347(4) Uani 1 1 d . . . . .
C16 C 0.32802(12) 0.3336(2) 0.45744(13) 0.0474(5) Uani 1 1 d . . . . .
H16 H 0.292400 0.336167 0.478897 0.057 Uiso 1 1 calc R U . . .
C17 C 0.39558(15) 0.3050(3) 0.50193(16) 0.0664(8) Uani 1 1 d . . . . .
H17 H 0.404845 0.287526 0.552812 0.080 Uiso 1 1 calc R U . . .
C18 C 0.44864(14) 0.3023(3) 0.4712(2) 0.0738(9) Uani 1 1 d . . . . .
H18 H 0.493716 0.282225 0.500987 0.089 Uiso 1 1 calc R U . . .
C19 C 0.43524(13) 0.3293(3) 0.3967(2) 0.0717(9) Uani 1 1 d . . . . .
H19 H 0.471642 0.329068 0.376370 0.086 Uiso 1 1 calc R U . . .
C20 C 0.36759(12) 0.3571(2) 0.35082(16) 0.0525(6) Uani 1 1 d . . . . .
H20 H 0.358931 0.374863 0.300085 0.063 Uiso 1 1 calc R U . . .
C21 C 0.21755(11) 0.34380(17) 0.22921(11) 0.0366(4) Uani 1 1 d . . . . .
C22 C 0.19661(18) 0.4062(2) 0.16478(14) 0.0607(7) Uani 1 1 d . . . . .
H22 H 0.187686 0.480454 0.167828 0.073 Uiso 1 1 calc R U . . .
C23 C 0.1886(2) 0.3586(3) 0.09466(16) 0.0855(11) Uani 1 1 d . . . . .
H23 H 0.174561 0.401763 0.051217 0.103 Uiso 1 1 calc R U . . .
C24 C 0.2011(2) 0.2498(3) 0.08848(16) 0.0768(10) Uani 1 1 d . . . . .
H24 H 0.196559 0.219311 0.041440 0.092 Uiso 1 1 calc R U . . .
C25 C 0.2200(2) 0.1870(3) 0.15143(19) 0.0885(12) Uani 1 1 d . . . . .
H25 H 0.227426 0.112364 0.147624 0.106 Uiso 1 1 calc R U . . .
C26 C 0.2285(2) 0.2333(2) 0.22195(16) 0.0779(10) Uani 1 1 d . . . . .
H26 H 0.241750 0.189095 0.264929 0.093 Uiso 1 1 calc R U . . .
C27 C 0.16750(10) 0.30465(15) 0.35111(10) 0.0310(4) Uani 1 1 d . . . . .
C28 C 0.19148(11) 0.20309(17) 0.38339(12) 0.0385(4) Uani 1 1 d . . . . .
H28 H 0.238631 0.184937 0.395090 0.046 Uiso 1 1 calc R U . . .
C29 C 0.14557(13) 0.12913(18) 0.39815(13) 0.0442(5) Uani 1 1 d . . . . .
H29 H 0.162202 0.061718 0.419871 0.053 Uiso 1 1 calc R U . . .
C30 C 0.07577(13) 0.15415(19) 0.38109(13) 0.0450(5) Uani 1 1 d . . . . .
H30 H 0.045219 0.104018 0.391152 0.054 Uiso 1 1 calc R U . . .
C31 C 0.05132(12) 0.2539(2) 0.34899(14) 0.0449(5) Uani 1 1 d . . . . .
H31 H 0.004091 0.271326 0.337643 0.054 Uiso 1 1 calc R U . . .
C32 C 0.09650(10) 0.32889(17) 0.33338(12) 0.0380(4) Uani 1 1 d . . . . .
H32 H 0.079254 0.395663 0.310971 0.046 Uiso 1 1 calc R U . . .
C33 C 0.12161(13) 0.80996(17) 0.39606(13) 0.0414(5) Uani 1 1 d . . . . .
C34 C 0.05230(14) 0.7765(2) 0.36210(16) 0.0565(6) Uani 1 1 d . . . . .
H34 H 0.039101 0.743454 0.314575 0.068 Uiso 1 1 calc R U . . .
C35 C 0.00279(18) 0.7916(3) 0.3980(2) 0.0759(9) Uani 1 1 d . . . . .
H35 H -0.043499 0.770383 0.374148 0.091 Uiso 1 1 calc R U . . .
C36 C 0.0221(2) 0.8379(3) 0.4688(2) 0.0860(11) Uani 1 1 d . . . . .
H36 H -0.011228 0.847999 0.492911 0.103 Uiso 1 1 calc R U . . .
C37 C 0.0902(2) 0.8694(3) 0.50422(18) 0.0788(10) Uani 1 1 d . . . . .
H37 H 0.103124 0.899764 0.552580 0.095 Uiso 1 1 calc R U . . .
C38 C 0.14048(17) 0.8563(2) 0.46808(14) 0.0569(7) Uani 1 1 d . . . . .
H38 H 0.186534 0.878465 0.492180 0.068 Uiso 1 1 calc R U . . .
C39 C 0.13394(11) 0.85275(16) 0.25065(12) 0.0361(4) Uani 1 1 d . . . . .
C40 C 0.14297(12) 0.82011(19) 0.18310(13) 0.0422(5) Uani 1 1 d . . . . .
H40 H 0.169526 0.758230 0.182002 0.051 Uiso 1 1 calc R U . . .
C41 C 0.11224(14) 0.8801(2) 0.11703(14) 0.0530(6) Uani 1 1 d . . . . .
H41 H 0.118830 0.858495 0.072021 0.064 Uiso 1 1 calc R U . . .
C42 C 0.07211(15) 0.9713(2) 0.11785(16) 0.0602(7) Uani 1 1 d . . . . .
H42 H 0.052208 1.011595 0.073692 0.072 Uiso 1 1 calc R U . . .
C43 C 0.06162(15) 1.0025(2) 0.18405(16) 0.0592(7) Uani 1 1 d . . . . .
H43 H 0.033832 1.063216 0.184337 0.071 Uiso 1 1 calc R U . . .
C44 C 0.09223(13) 0.94409(19) 0.25061(14) 0.0484(5) Uani 1 1 d . . . . .
H44 H 0.084919 0.965835 0.295227 0.058 Uiso 1 1 calc R U . . .
C45 C 0.25794(12) 0.87393(18) 0.37832(13) 0.0438(5) Uani 1 1 d . . . . .
C46 C 0.30047(16) 0.8690(2) 0.45462(16) 0.0645(8) Uani 1 1 d . . . . .
H46 H 0.289474 0.820049 0.487249 0.077 Uiso 1 1 calc R U . . .
C47 C 0.35865(19) 0.9362(3) 0.4819(2) 0.0883(12) Uani 1 1 d . . . . .
H47 H 0.385575 0.933778 0.533006 0.106 Uiso 1 1 calc R U . . .
C48 C 0.37674(18) 1.0065(3) 0.4338(2) 0.0854(11) Uani 1 1 d . . . . .
H48 H 0.416079 1.051080 0.452285 0.103 Uiso 1 1 calc R U . . .
C49 C 0.33697(16) 1.0111(2) 0.3588(2) 0.0706(8) Uani 1 1 d . . . . .
H49 H 0.349779 1.058021 0.326288 0.085 Uiso 1 1 calc R U . . .
C50 C 0.27745(13) 0.9459(2) 0.33073(16) 0.0535(6) Uani 1 1 d . . . . .
H50 H 0.250452 0.950319 0.279756 0.064 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 Cl1 86.787(18) . . ?
P2 Ru1 Cl1 87.741(17) . . ?
P2 Ru1 P1 174.454(17) . . ?
N1 Ru1 Cl1 97.93(5) . . ?
N1 Ru1 P1 89.75(5) . . ?
N1 Ru1 P2 90.12(5) . . ?
N3 Ru1 Cl1 173.48(5) . . ?
N3 Ru1 P1 91.77(5) . . ?
N3 Ru1 P2 93.57(5) . . ?
N3 Ru1 N1 75.69(7) . . ?
C1 Ru1 Cl1 87.58(6) . . ?
C1 Ru1 P1 91.32(6) . . ?
C1 Ru1 P2 89.34(6) . . ?
C1 Ru1 N1 174.44(8) . . ?
C1 Ru1 N3 98.82(8) . . ?
C33 P1 Ru1 111.43(7) . . ?
C33 P1 C45 108.10(11) . . ?
C39 P1 Ru1 117.99(7) . . ?
C39 P1 C33 101.93(10) . . ?
C39 P1 C45 101.61(10) . . ?
C45 P1 Ru1 114.51(7) . . ?
C15 P2 Ru1 110.48(7) . . ?
C15 P2 C21 103.14(10) . . ?
C15 P2 C27 104.19(9) . . ?
C21 P2 Ru1 119.78(7) . . ?
C27 P2 Ru1 116.96(6) . . ?
C27 P2 C21 100.34(9) . . ?
C8 O3 H3 109.5 . . ?
O2 N1 Ru1 128.49(13) . . ?
O2 N1 C2 118.32(18) . . ?
C2 N1 Ru1 113.18(14) . . ?
N3 N2 C2 115.19(17) . . ?
N2 N3 Ru1 118.43(13) . . ?
N2 N3 C9 111.51(16) . . ?
C9 N3 Ru1 130.03(13) . . ?
O1 C1 Ru1 179.2(2) . . ?
N1 C2 N2 117.47(19) . . ?
N1 C2 C3 126.1(2) . . ?
N2 C2 C3 116.4(2) . . ?
C4 C3 C2 117.6(3) . . ?
C4 C3 C8 119.7(3) . . ?
C8 C3 C2 122.6(3) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C7 121.1(4) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.5(5) . . ?
C8 C7 H7 119.8 . . ?
O3 C8 C3 123.1(3) . . ?
O3 C8 C7 118.3(4) . . ?
C3 C8 C7 118.6(5) . . ?
C10 C9 N3 120.49(19) . . ?
C14 C9 N3 119.6(2) . . ?
C14 C9 C10 119.9(2) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(2) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C9 C14 C13 119.2(3) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 P2 120.64(17) . . ?
C16 C15 C20 118.8(2) . . ?
C20 C15 P2 120.48(17) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 C19 119.8(3) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 P2 122.64(17) . . ?
C22 C21 C26 118.1(2) . . ?
C26 C21 P2 119.10(17) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 121.0(3) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 P2 121.39(15) . . ?
C32 C27 P2 119.86(15) . . ?
C32 C27 C28 118.45(18) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.7(2) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.5(2) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.6(2) . . ?
C32 C31 H31 119.7 . . ?
C27 C32 H32 119.8 . . ?
C31 C32 C27 120.3(2) . . ?
C31 C32 H32 119.8 . . ?
C34 C33 P1 115.67(17) . . ?
C38 C33 P1 125.9(2) . . ?
C38 C33 C34 118.4(2) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(3) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 119.9(3) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(3) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 C37 120.0(3) . . ?
C33 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 P1 121.41(16) . . ?
C40 C39 C44 119.1(2) . . ?
C44 C39 P1 119.35(17) . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.5(2) . . ?
C42 C41 H41 119.8 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(2) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.5(2) . . ?
C44 C43 H43 119.8 . . ?
C39 C44 H44 119.9 . . ?
C43 C44 C39 120.1(2) . . ?
C43 C44 H44 119.9 . . ?
C46 C45 P1 121.5(2) . . ?
C50 C45 P1 120.57(18) . . ?
C50 C45 C46 117.9(2) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.7(3) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.2(3) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.1(3) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 119.8 . . ?
C48 C49 C50 120.4(3) . . ?
C50 C49 H49 119.8 . . ?
C45 C50 H50 119.7 . . ?
C49 C50 C45 120.6(3) . . ?
C49 C50 H50 119.7 . . ?
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 Cl1 2.4239(5) . ?
Ru1 P1 2.4225(6) . ?
Ru1 P2 2.4103(5) . ?
Ru1 N1 2.0959(17) . ?
Ru1 N3 2.0300(16) . ?
Ru1 C1 1.886(2) . ?
P1 C33 1.840(2) . ?
P1 C39 1.832(2) . ?
P1 C45 1.840(2) . ?
P2 C15 1.8226(19) . ?
P2 C21 1.835(2) . ?
P2 C27 1.8288(19) . ?
O1 C1 1.137(3) . ?
O2 N1 1.302(2) . ?
O3 H3 0.8200 . ?
O3 C8 1.344(5) . ?
N1 C2 1.337(3) . ?
N2 N3 1.296(2) . ?
N2 C2 1.364(3) . ?
N3 C9 1.448(2) . ?
C2 C3 1.482(3) . ?
C3 C4 1.394(5) . ?
C3 C8 1.398(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.357(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.372(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.407(5) . ?
C9 C10 1.388(3) . ?
C9 C14 1.387(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.390(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.369(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.393(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.388(3) . ?
C15 C20 1.388(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.366(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.395(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.367(3) . ?
C21 C26 1.381(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.362(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.349(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.394(3) . ?
C27 C32 1.392(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.384(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.372(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.376(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.394(4) . ?
C33 C38 1.391(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.385(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.370(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.371(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.398(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.389(3) . ?
C39 C44 1.396(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.393(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.380(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.373(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.389(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.402(3) . ?
C45 C50 1.394(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.385(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.375(5) . ?
C48 H48 0.9300 . ?
C48 C49 1.368(5) . ?
C49 H49 0.9300 . ?
C49 C50 1.392(4) . ?
C50 H50 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 P1 C33 C34 -72.27(19) . . . . ?
Ru1 P1 C33 C38 106.3(2) . . . . ?
Ru1 P1 C39 C40 -31.6(2) . . . . ?
Ru1 P1 C39 C44 153.00(16) . . . . ?
Ru1 P1 C45 C46 -67.1(2) . . . . ?
Ru1 P1 C45 C50 110.5(2) . . . . ?
Ru1 P2 C15 C16 83.55(19) . . . . ?
Ru1 P2 C15 C20 -93.03(19) . . . . ?
Ru1 P2 C21 C22 -5.5(3) . . . . ?
Ru1 P2 C21 C26 179.3(2) . . . . ?
Ru1 P2 C27 C28 -145.54(15) . . . . ?
Ru1 P2 C27 C32 40.94(18) . . . . ?
Ru1 N1 C2 N2 1.2(3) . . . . ?
Ru1 N1 C2 C3 -177.9(2) . . . . ?
Ru1 N3 C9 C10 -35.6(3) . . . . ?
Ru1 N3 C9 C14 145.20(18) . . . . ?
P1 C33 C34 C35 -179.5(2) . . . . ?
P1 C33 C38 C37 -179.3(2) . . . . ?
P1 C39 C40 C41 -173.58(19) . . . . ?
P1 C39 C44 C43 174.1(2) . . . . ?
P1 C45 C46 C47 179.7(3) . . . . ?
P1 C45 C50 C49 -178.3(2) . . . . ?
P2 C15 C16 C17 -178.6(2) . . . . ?
P2 C15 C20 C19 177.9(2) . . . . ?
P2 C21 C22 C23 -176.9(3) . . . . ?
P2 C21 C26 C25 176.8(3) . . . . ?
P2 C27 C28 C29 -174.39(17) . . . . ?
P2 C27 C32 C31 174.85(17) . . . . ?
O2 N1 C2 N2 -179.8(2) . . . . ?
O2 N1 C2 C3 1.1(4) . . . . ?
N1 C2 C3 C4 136.3(3) . . . . ?
N1 C2 C3 C8 -47.4(4) . . . . ?
N2 N3 C9 C10 146.6(2) . . . . ?
N2 N3 C9 C14 -32.6(3) . . . . ?
N2 C2 C3 C4 -42.8(3) . . . . ?
N2 C2 C3 C8 133.6(3) . . . . ?
N3 N2 C2 N1 0.2(3) . . . . ?
N3 N2 C2 C3 179.3(2) . . . . ?
N3 C9 C10 C11 -178.5(2) . . . . ?
N3 C9 C14 C13 -179.6(2) . . . . ?
C2 N2 N3 Ru1 -1.5(3) . . . . ?
C2 N2 N3 C9 176.56(19) . . . . ?
C2 C3 C4 C5 174.2(3) . . . . ?
C2 C3 C8 O3 5.5(5) . . . . ?
C2 C3 C8 C7 -172.4(3) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C4 C3 C8 O3 -178.2(3) . . . . ?
C4 C3 C8 C7 3.8(5) . . . . ?
C4 C5 C6 C7 2.8(7) . . . . ?
C5 C6 C7 C8 -1.2(7) . . . . ?
C6 C7 C8 O3 179.8(4) . . . . ?
C6 C7 C8 C3 -2.1(6) . . . . ?
C8 C3 C4 C5 -2.3(4) . . . . ?
C9 C10 C11 C12 -1.6(4) . . . . ?
C10 C9 C14 C13 1.2(4) . . . . ?
C10 C11 C12 C13 0.6(5) . . . . ?
C11 C12 C13 C14 1.4(5) . . . . ?
C12 C13 C14 C9 -2.3(4) . . . . ?
C14 C9 C10 C11 0.7(4) . . . . ?
C15 P2 C21 C22 -128.7(2) . . . . ?
C15 P2 C21 C26 56.1(3) . . . . ?
C15 P2 C27 C28 -23.31(19) . . . . ?
C15 P2 C27 C32 163.17(16) . . . . ?
C15 C16 C17 C18 0.9(4) . . . . ?
C16 C15 C20 C19 1.2(4) . . . . ?
C16 C17 C18 C19 0.8(5) . . . . ?
C17 C18 C19 C20 -1.5(5) . . . . ?
C18 C19 C20 C15 0.5(5) . . . . ?
C20 C15 C16 C17 -1.9(4) . . . . ?
C21 P2 C15 C16 -147.29(19) . . . . ?
C21 P2 C15 C20 36.1(2) . . . . ?
C21 P2 C27 C28 83.22(18) . . . . ?
C21 P2 C27 C32 -90.30(17) . . . . ?
C21 C22 C23 C24 0.3(6) . . . . ?
C22 C21 C26 C25 1.4(5) . . . . ?
C22 C23 C24 C25 1.4(7) . . . . ?
C23 C24 C25 C26 -1.7(7) . . . . ?
C24 C25 C26 C21 0.3(7) . . . . ?
C26 C21 C22 C23 -1.6(5) . . . . ?
C27 P2 C15 C16 -42.9(2) . . . . ?
C27 P2 C15 C20 140.57(19) . . . . ?
C27 P2 C21 C22 124.0(2) . . . . ?
C27 P2 C21 C26 -51.3(3) . . . . ?
C27 C28 C29 C30 0.2(3) . . . . ?
C28 C27 C32 C31 1.1(3) . . . . ?
C28 C29 C30 C31 0.0(3) . . . . ?
C29 C30 C31 C32 0.4(4) . . . . ?
C30 C31 C32 C27 -1.0(3) . . . . ?
C32 C27 C28 C29 -0.8(3) . . . . ?
C33 P1 C39 C40 -153.98(18) . . . . ?
C33 P1 C39 C44 30.7(2) . . . . ?
C33 P1 C45 C46 57.8(2) . . . . ?
C33 P1 C45 C50 -124.6(2) . . . . ?
C33 C34 C35 C36 -1.5(5) . . . . ?
C34 C33 C38 C37 -0.8(4) . . . . ?
C34 C35 C36 C37 0.1(6) . . . . ?
C35 C36 C37 C38 1.0(6) . . . . ?
C36 C37 C38 C33 -0.6(5) . . . . ?
C38 C33 C34 C35 1.8(4) . . . . ?
C39 P1 C33 C34 54.5(2) . . . . ?
C39 P1 C33 C38 -127.0(2) . . . . ?
C39 P1 C45 C46 164.6(2) . . . . ?
C39 P1 C45 C50 -17.8(2) . . . . ?
C39 C40 C41 C42 -0.7(4) . . . . ?
C40 C39 C44 C43 -1.4(4) . . . . ?
C40 C41 C42 C43 -0.8(4) . . . . ?
C41 C42 C43 C44 1.2(4) . . . . ?
C42 C43 C44 C39 -0.1(4) . . . . ?
C44 C39 C40 C41 1.8(3) . . . . ?
C45 P1 C33 C34 161.06(19) . . . . ?
C45 P1 C33 C38 -20.4(2) . . . . ?
C45 P1 C39 C40 94.46(19) . . . . ?
C45 P1 C39 C44 -80.9(2) . . . . ?
C45 C46 C47 C48 -2.0(6) . . . . ?
C46 C45 C50 C49 -0.6(4) . . . . ?
C46 C47 C48 C49 0.5(6) . . . . ?
C47 C48 C49 C50 0.9(6) . . . . ?
C48 C49 C50 C45 -0.9(5) . . . . ?
C50 C45 C46 C47 2.0(5) . . . . ?
