# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_m2275a
_database_code_depnum_ccdc_archive 'CCDC 2079903'
loop_
_audit_author_name
_audit_author_address
'Yael Diskin Posner'
;Weizmann Institute of Science
Israel
;
_audit_update_record             
;
2021-04-25 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_audit_creation_date             2020-12-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
?
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H33 N O P2 Ru, C6 H6'
_chemical_formula_sum            'C46 H39 N O P2 Ru'
_chemical_formula_weight         784.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H33 N Ru P2 O'
_chemical_oxdiff_usercomment     Sayan
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   12.7847(2)
_cell_length_b                   19.6339(3)
_cell_length_c                   14.6880(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.1120(10)
_cell_angle_gamma                90
_cell_volume                     3686.19(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    54279
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      35.3290
_cell_measurement_theta_min      1.7340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1616
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 1 0.0396
-1 0 -1 0.0157
0 1 0 0.0846
-1 2 2 0.0534
1 -2 -2 0.0771
0 -2 1 0.0587
0 2 -1 0.0873
2 -2 -1 0.0757
-2 2 1 0.0418
-1 1 0 0.0310
0 1 -1 0.0802
-2 -1 1 0.0637
0 -1 1 0.0631
-2 -2 -1 0.0323
-1 -1 -2 0.0371
-1 0 -2 0.0318

_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.055
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0008 -0.0016 1.0000 -0.0002 -0.0733 0.0122
-1.0008 0.0016 -1.0000 0.0002 0.0733 -0.0122
0.0006 0.9997 0.0014 0.0295 -0.0035 -0.0206
-0.9957 1.9981 2.0028 0.1214 -0.0145 0.0496
0.9957 -1.9981 -2.0028 -0.1214 0.0145 -0.0496
0.0002 -2.0004 0.9972 -0.0382 -0.0198 0.0755
-0.0002 2.0004 -0.9972 0.0382 0.0198 -0.0755
1.9964 -1.9997 -1.0028 -0.1215 -0.0588 -0.0374
-1.9964 1.9997 1.0028 0.1215 0.0588 0.0374
-0.9989 1.0003 0.0014 0.0504 0.0428 0.0015
-0.0008 1.0007 -0.9986 0.0087 0.0234 -0.0549
-1.9981 -0.9995 0.9986 0.0331 0.0694 0.0991
0.0008 -1.0007 0.9986 -0.0087 -0.0234 0.0549
-2.0013 -1.9973 -1.0028 -0.0379 0.1267 0.0510
-1.0026 -0.9971 -2.0014 -0.0501 0.1037 -0.0260
-1.0021 0.0026 -2.0000 -0.0206 0.1002 -0.0466

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            143025
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.141
_diffrn_reflns_theta_min         1.732
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  53.00   0.25    2.00    --  -28.90  19.00  30.00  316
  2  ω     71.00 102.00   0.25    2.00    --   27.81  74.00  57.00  124
  3  ω     64.00  90.00   0.25    2.00    --   27.81 178.00 -30.00  104
  4  ω     65.00 110.00   0.25    2.00    --   27.81 178.00 -90.00  180
  5  ω     63.00 111.00   0.25    2.00    --   27.81 178.00  30.00  192
  6  ω      8.00  65.00   0.25    2.00    --   27.81  74.00  57.00  228
  7  ω    -22.00  53.00   0.25    2.00    --  -28.90  19.00  90.00  300
  8  ω     27.00  65.00   0.25    2.00    --   27.81 -74.00 -70.00  152
  9  ω     47.00  78.00   0.25    2.00    --   27.81 -99.00-150.00  124
 10  ω     60.00 108.00   0.25    2.00    --   27.81-178.00-180.00  192
 11  ω     70.00  98.00   0.25    2.00    --   27.81-178.00-150.00  112
 12  ω     -2.00  41.00   0.25    2.00    --   27.81 -99.00-150.00  172
 13  ω    -38.00 -12.00   0.25    2.00    --   27.81 -74.00 -70.00  104
 14  ω    -33.00   7.00   0.25    2.00    --  -28.90  74.00  57.00  160
 15  ω    -62.00 -10.00   0.25    2.00    --   27.81 -19.00 -30.00  208
 16  ω    -10.00  53.00   0.25    2.00    --  -28.90  19.00-150.00  252
 17  ω    -90.00 -34.00   0.25    2.00    --  -28.90 -74.00 -70.00  224
 18  ω   -109.00  13.00   0.25    2.00    --  -28.90 -77.00 -90.00  488
 19  ω     -2.00  80.00   0.25    2.00    --   27.81 -99.00 120.00  328
 20  ω    -61.00  40.00   0.25    2.00    --  -28.90  57.00 150.00  404
 21  ω   -110.00   2.00   0.25    2.00    --  -28.90 -57.00 -60.00  448
 22  ω   -110.00 -43.00   0.25    2.00    --  -28.90-178.00  60.00  268
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0209007000
_diffrn_orient_matrix_UB_12      0.0294717000
_diffrn_orient_matrix_UB_13      0.0208097000
_diffrn_orient_matrix_UB_21      -0.0464078000
_diffrn_orient_matrix_UB_22      -0.0034695000
_diffrn_orient_matrix_UB_23      -0.0268359000
_diffrn_orient_matrix_UB_31      -0.0221232000
_diffrn_orient_matrix_UB_32      -0.0206067000
_diffrn_orient_matrix_UB_33      0.0343344000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11853
_reflns_number_total             14072
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.07
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         14072
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.053
_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)+(0.0327P)²+1.2984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0775
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C1(H1A,H1B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C23(H23), C36(H36), C24(H24), C44(H44), C41(H41), C38(H38),
 C27(H27), C17(H17), C32(H32), C11(H11), C19(H19), C25(H25), C13(H13), C45(H45),
  C12(H12), C5(H5), C37(H37), C33(H33), C18(H18), C39(H39), C29(H29), C26(H26),
 C35(H35), C20(H20), C31(H31), C30(H30), C42(H42), C4(H4), C46(H46), C43(H43),
 C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.65047(2) 0.39434(2) 0.21842(2) 0.01359(3) Uani 1 1 d . . . . .
H H 0.5667(18) 0.4117(11) 0.2810(15) 0.039(6) Uiso 1 1 d . . . . .
P1 P 0.73813(3) 0.47296(2) 0.30906(2) 0.01507(6) Uani 1 1 d . . . . .
P2 P 0.51079(3) 0.34205(2) 0.14503(2) 0.01410(6) Uani 1 1 d . . . . .
O1 O 0.69152(12) 0.27710(6) 0.34383(9) 0.0358(3) Uani 1 1 d . . . . .
N1 N 0.67671(9) 0.45401(6) 0.10323(8) 0.0153(2) Uani 1 1 d . . . . .
C21 C 0.93503(12) 0.51738(8) 0.37622(11) 0.0233(3) Uani 1 1 d . . . . .
H21 H 0.8989 0.5403 0.4212 0.028 Uiso 1 1 calc R U . . .
C23 C 0.64244(12) 0.54018(8) 0.45579(10) 0.0224(3) Uani 1 1 d . . . . .
H23 H 0.6310 0.5762 0.4158 0.027 Uiso 1 1 calc R U . . .
C36 C 0.61687(13) 0.17249(8) 0.01507(11) 0.0241(3) Uani 1 1 d . . . . .
H36 H 0.6765 0.1454 0.0176 0.029 Uiso 1 1 calc R U . . .
C24 C 0.60667(13) 0.54445(9) 0.54447(11) 0.0269(3) Uani 1 1 d . . . . .
H24 H 0.5718 0.5834 0.5634 0.032 Uiso 1 1 calc R U . . .
C44 C 0.4188(2) 0.25675(13) 0.66351(17) 0.0537(6) Uani 1 1 d . . . . .
H44 H 0.3606 0.2556 0.7005 0.064 Uiso 1 1 calc R U . . .
C41 C 0.59091(17) 0.26162(10) 0.55295(14) 0.0389(4) Uani 1 1 d . . . . .
H41 H 0.6489 0.2633 0.5158 0.047 Uiso 1 1 calc R U . . .
C14 C 0.53150(11) 0.41847(6) -0.00165(9) 0.0153(2) Uani 1 1 d . . . . .
C38 C 0.44536(13) 0.19592(8) -0.04775(10) 0.0243(3) Uani 1 1 d . . . . .
H38 H 0.3910 0.1850 -0.0881 0.029 Uiso 1 1 calc R U . . .
C16 C 0.88068(11) 0.47543(7) 0.31513(9) 0.0168(2) Uani 1 1 d . . . . .
C27 C 0.71046(13) 0.42843(8) 0.48755(10) 0.0243(3) Uani 1 1 d . . . . .
H27 H 0.7448 0.3892 0.4690 0.029 Uiso 1 1 calc R U . . .
C17 C 0.93661(11) 0.43952(7) 0.24979(10) 0.0201(3) Uani 1 1 d . . . . .
H17 H 0.9015 0.4105 0.2096 0.024 Uiso 1 1 calc R U . . .
C32 C 0.34402(12) 0.21831(8) 0.31248(11) 0.0245(3) Uani 1 1 d . . . . .
H32 H 0.3483 0.1734 0.3323 0.029 Uiso 1 1 calc R U . . .
C11 C 0.66924(11) 0.42088(7) -0.14746(9) 0.0185(2) Uani 1 1 d . . . . .
H11 H 0.7151 0.4224 -0.1958 0.022 Uiso 1 1 calc R U . . .
C19 C 1.09709(12) 0.49024(8) 0.30453(11) 0.0253(3) Uani 1 1 d . . . . .
H19 H 1.1691 0.4957 0.3004 0.030 Uiso 1 1 calc R U . . .
C9 C 0.70572(11) 0.43495(7) -0.05970(9) 0.0166(2) Uani 1 1 d . . . . .
C25 C 0.62252(13) 0.49124(9) 0.60461(10) 0.0263(3) Uani 1 1 d . . . . .
H25 H 0.5985 0.4943 0.6638 0.032 Uiso 1 1 calc R U . . .
C13 C 0.49699(11) 0.40290(7) -0.09023(10) 0.0176(2) Uani 1 1 d . . . . .
H13 H 0.4273 0.3912 -0.1005 0.021 Uiso 1 1 calc R U . . .
C45 C 0.5173(2) 0.24708(11) 0.70014(14) 0.0451(5) Uani 1 1 d . . . . .
H45 H 0.5261 0.2392 0.7622 0.054 Uiso 1 1 calc R U . . .
C12 C 0.56459(12) 0.40449(7) -0.16337(10) 0.0193(3) Uani 1 1 d . . . . .
H12 H 0.5402 0.3947 -0.2220 0.023 Uiso 1 1 calc R U . . .
C6 C 0.82497(11) 0.50723(7) 0.02679(10) 0.0179(2) Uani 1 1 d . . . . .
C5 C 0.89834(12) 0.55927(8) 0.01894(10) 0.0221(3) Uani 1 1 d . . . . .
H5 H 0.9427 0.5599 -0.0305 0.027 Uiso 1 1 calc R U . . .
C37 C 0.53432(13) 0.15561(8) -0.04344(11) 0.0252(3) Uani 1 1 d . . . . .
H37 H 0.5387 0.1170 -0.0799 0.030 Uiso 1 1 calc R U . . .
C10 C 0.63759(10) 0.43556(6) 0.01472(9) 0.0145(2) Uani 1 1 d . . . . .
C33 C 0.41567(12) 0.24297(8) 0.25067(11) 0.0223(3) Uani 1 1 d . . . . .
H33 H 0.4674 0.2143 0.2289 0.027 Uiso 1 1 calc R U . . .
C15 C 0.45500(10) 0.41057(7) 0.07468(9) 0.0158(2) Uani 1 1 d . . . . .
H15A H 0.3862 0.3982 0.0511 0.019 Uiso 1 1 calc R U . . .
H15B H 0.4495 0.4524 0.1093 0.019 Uiso 1 1 calc R U . . .
C18 C 1.04436(12) 0.44699(8) 0.24454(10) 0.0242(3) Uani 1 1 d . . . . .
H18 H 1.0812 0.4231 0.2009 0.029 Uiso 1 1 calc R U . . .
C34 C 0.52050(11) 0.27024(7) 0.06733(9) 0.0161(2) Uani 1 1 d . . . . .
C39 C 0.43746(12) 0.25282(7) 0.00842(10) 0.0214(3) Uani 1 1 d . . . . .
H39 H 0.3770 0.2792 0.0067 0.026 Uiso 1 1 calc R U . . .
C28 C 0.41071(11) 0.31056(7) 0.22083(9) 0.0170(2) Uani 1 1 d . . . . .
C29 C 0.33293(13) 0.35274(8) 0.25424(11) 0.0240(3) Uani 1 1 d . . . . .
H29 H 0.3287 0.3978 0.2351 0.029 Uiso 1 1 calc R U . . .
C2 C 0.76511(11) 0.55675(7) 0.16723(9) 0.0172(2) Uani 1 1 d . . . . .
C26 C 0.67444(14) 0.43314(9) 0.57625(11) 0.0279(3) Uani 1 1 d . . . . .
H26 H 0.6852 0.3972 0.6166 0.033 Uiso 1 1 calc R U . . .
C35 C 0.61006(11) 0.23021(7) 0.07010(10) 0.0192(3) Uani 1 1 d . . . . .
H35 H 0.6657 0.2419 0.1087 0.023 Uiso 1 1 calc R U . . .
C20 C 1.04296(13) 0.52520(8) 0.37044(12) 0.0274(3) Uani 1 1 d . . . . .
H20 H 1.0786 0.5539 0.4108 0.033 Uiso 1 1 calc R U . . .
C1 C 0.70525(11) 0.55431(7) 0.25405(9) 0.0177(2) Uani 1 1 d . . . . .
H1A H 0.6307 0.5570 0.2412 0.021 Uiso 1 1 calc R U . . .
H1B H 0.7251 0.5921 0.2933 0.021 Uiso 1 1 calc R U . . .
C31 C 0.26616(13) 0.26047(8) 0.34472(11) 0.0258(3) Uani 1 1 d . . . . .
H31 H 0.2174 0.2438 0.3852 0.031 Uiso 1 1 calc R U . . .
C40 C 0.67261(12) 0.32334(7) 0.29704(10) 0.0214(3) Uani 1 1 d . . . . .
C30 C 0.26142(14) 0.32776(9) 0.31625(12) 0.0287(3) Uani 1 1 d . . . . .
H30 H 0.2101 0.3564 0.3388 0.034 Uiso 1 1 calc R U . . .
C7 C 0.75464(10) 0.50594(7) 0.09952(9) 0.0155(2) Uani 1 1 d . . . . .
C42 C 0.49217(16) 0.27162(10) 0.51606(13) 0.0366(4) Uani 1 1 d . . . . .
H42 H 0.4837 0.2806 0.4542 0.044 Uiso 1 1 calc R U . . .
C4 C 0.90590(13) 0.61016(8) 0.08417(12) 0.0249(3) Uani 1 1 d . . . . .
H4 H 0.9540 0.6454 0.0783 0.030 Uiso 1 1 calc R U . . .
C46 C 0.60373(18) 0.24911(12) 0.64457(15) 0.0454(5) Uani 1 1 d . . . . .
H46 H 0.6704 0.2420 0.6693 0.054 Uiso 1 1 calc R U . . .
C22 C 0.69543(11) 0.48208(7) 0.42634(9) 0.0180(2) Uani 1 1 d . . . . .
C43 C 0.40709(19) 0.26836(13) 0.57012(17) 0.0518(6) Uani 1 1 d . . . . .
H43 H 0.3405 0.2739 0.5446 0.062 Uiso 1 1 calc R U . . .
C3 C 0.84062(12) 0.60760(7) 0.15817(11) 0.0214(3) Uani 1 1 d . . . . .
H3 H 0.8472 0.6407 0.2032 0.026 Uiso 1 1 calc R U . . .
C8 C 0.81877(11) 0.44873(7) -0.03822(10) 0.0190(2) Uani 1 1 d . . . . .
H8A H 0.8512 0.4087 -0.0111 0.023 Uiso 1 1 calc R U . . .
H8B H 0.8554 0.4598 -0.0935 0.023 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 H 1.47(2) . ?
Ru1 P1 2.3137(4) . ?
Ru1 P2 2.3087(4) . ?
Ru1 N1 2.0903(11) . ?
Ru1 C40 1.8288(15) . ?
P1 C16 1.8235(14) . ?
P1 C1 1.8351(14) . ?
P1 C22 1.8258(14) . ?
P2 C15 1.8325(14) . ?
P2 C34 1.8198(13) . ?
P2 C28 1.8205(14) . ?
O1 C40 1.1613(18) . ?
N1 C10 1.4304(17) . ?
N1 C7 1.4274(17) . ?
C21 H21 0.9300 . ?
C21 C16 1.394(2) . ?
C21 C20 1.392(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(2) . ?
C23 C22 1.399(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.388(2) . ?
C36 C35 1.396(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(2) . ?
C44 H44 0.9300 . ?
C44 C45 1.373(3) . ?
C44 C43 1.396(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.378(3) . ?
C41 C46 1.375(3) . ?
C14 C13 1.3995(19) . ?
C14 C10 1.4133(19) . ?
C14 C15 1.5099(18) . ?
C38 H38 0.9300 . ?
C38 C37 1.386(2) . ?
C38 C39 1.393(2) . ?
C16 C17 1.399(2) . ?
C27 H27 0.9300 . ?
C27 C26 1.393(2) . ?
C27 C22 1.396(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(2) . ?
C32 H32 0.9300 . ?
C32 C33 1.389(2) . ?
C32 C31 1.385(2) . ?
C11 H11 0.9300 . ?
C11 C9 1.3900(19) . ?
C11 C12 1.391(2) . ?
C19 H19 0.9300 . ?
C19 C18 1.389(2) . ?
C19 C20 1.383(2) . ?
C9 C10 1.4109(19) . ?
C9 C8 1.498(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.392(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.387(3) . ?
C12 H12 0.9300 . ?
C6 C5 1.393(2) . ?
C6 C7 1.4098(19) . ?
C6 C8 1.495(2) . ?
C5 H5 0.9300 . ?
C5 C4 1.386(2) . ?
C37 H37 0.9300 . ?
C33 H33 0.9300 . ?
C33 C28 1.399(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C18 H18 0.9300 . ?
C34 C39 1.399(2) . ?
C34 C35 1.3886(19) . ?
C39 H39 0.9300 . ?
C28 C29 1.391(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.392(2) . ?
C2 C1 1.501(2) . ?
C2 C7 1.4132(19) . ?
C2 C3 1.3968(19) . ?
C26 H26 0.9300 . ?
C35 H35 0.9300 . ?
C20 H20 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C31 H31 0.9300 . ?
C31 C30 1.387(2) . ?
C30 H30 0.9300 . ?
C42 H42 0.9300 . ?
C42 C43 1.361(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.384(2) . ?
C46 H46 0.9300 . ?
C43 H43 0.9300 . ?
C3 H3 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?

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 H 80.5(9) . . ?
P2 Ru1 H 80.1(9) . . ?
P2 Ru1 P1 157.966(13) . . ?
N1 Ru1 H 120.5(9) . . ?
N1 Ru1 P1 90.48(3) . . ?
N1 Ru1 P2 90.35(3) . . ?
C40 Ru1 H 83.5(9) . . ?
C40 Ru1 P1 94.47(5) . . ?
C40 Ru1 P2 93.71(5) . . ?
C40 Ru1 N1 155.92(6) . . ?
C16 P1 Ru1 121.22(5) . . ?
C16 P1 C1 102.63(6) . . ?
C16 P1 C22 105.56(6) . . ?
C1 P1 Ru1 102.89(5) . . ?
C22 P1 Ru1 117.25(5) . . ?
C22 P1 C1 105.06(6) . . ?
C15 P2 Ru1 103.06(4) . . ?
C34 P2 Ru1 125.15(5) . . ?
C34 P2 C15 104.23(6) . . ?
C34 P2 C28 100.23(6) . . ?
C28 P2 Ru1 114.33(5) . . ?
C28 P2 C15 108.89(6) . . ?
C10 N1 Ru1 122.34(8) . . ?
C7 N1 Ru1 123.66(9) . . ?
C7 N1 C10 112.23(11) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C16 120.54(15) . . ?
C24 C23 H23 119.7 . . ?
C24 C23 C22 120.56(14) . . ?
C22 C23 H23 119.7 . . ?
C37 C36 H36 120.1 . . ?
C37 C36 C35 119.81(15) . . ?
C35 C36 H36 120.1 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.43(15) . . ?
C25 C24 H24 119.8 . . ?
C45 C44 H44 120.4 . . ?
C45 C44 C43 119.2(2) . . ?
C43 C44 H44 120.4 . . ?
C42 C41 H41 120.0 . . ?
C46 C41 H41 120.0 . . ?
C46 C41 C42 120.1(2) . . ?
C13 C14 C10 119.62(12) . . ?
C13 C14 C15 118.08(12) . . ?
C10 C14 C15 122.10(12) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 119.97(14) . . ?
C39 C38 H38 120.0 . . ?
C21 C16 P1 122.18(11) . . ?
C21 C16 C17 118.98(13) . . ?
C17 C16 P1 118.48(11) . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C22 120.56(15) . . ?
C22 C27 H27 119.7 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.37(14) . . ?
C18 C17 H17 119.8 . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.17(14) . . ?
C9 C11 H11 119.8 . . ?
C9 C11 C12 120.39(13) . . ?
C12 C11 H11 119.8 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C20 C19 C18 120.27(15) . . ?
C11 C9 C10 121.27(13) . . ?
C11 C9 C8 122.42(12) . . ?
C10 C9 C8 116.29(12) . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.68(14) . . ?
C26 C25 H25 120.2 . . ?
C14 C13 H13 119.2 . . ?
C12 C13 C14 121.55(13) . . ?
C12 C13 H13 119.2 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0(2) . . ?
C46 C45 H45 120.0 . . ?
C11 C12 C13 119.01(13) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C5 C6 C7 121.08(13) . . ?
C5 C6 C8 122.55(13) . . ?
C7 C6 C8 116.33(12) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.62(14) . . ?
C4 C5 H5 119.7 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.34(14) . . ?
C38 C37 H37 119.8 . . ?
C14 C10 N1 122.15(12) . . ?
C9 C10 N1 119.74(12) . . ?
C9 C10 C14 118.10(12) . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C28 120.60(14) . . ?
C28 C33 H33 119.7 . . ?
P2 C15 H15A 110.9 . . ?
P2 C15 H15B 110.9 . . ?
C14 C15 P2 104.09(9) . . ?
C14 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
H15A C15 H15B 109.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.94(14) . . ?
C19 C18 H18 120.0 . . ?
C39 C34 P2 121.14(11) . . ?
C35 C34 P2 119.11(10) . . ?
C35 C34 C39 119.68(13) . . ?
C38 C39 C34 119.96(14) . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?
C33 C28 P2 119.07(11) . . ?
C29 C28 P2 121.96(11) . . ?
C29 C28 C33 118.86(13) . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.28(14) . . ?
C30 C29 H29 119.9 . . ?
C7 C2 C1 122.18(12) . . ?
C3 C2 C1 117.95(12) . . ?
C3 C2 C7 119.58(13) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 C27 120.25(15) . . ?
C25 C26 H26 119.9 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.22(14) . . ?
C34 C35 H35 119.9 . . ?
C21 C20 H20 120.1 . . ?
C19 C20 C21 119.86(15) . . ?
C19 C20 H20 120.1 . . ?
P1 C1 H1A 110.4 . . ?
P1 C1 H1B 110.4 . . ?
C2 C1 P1 106.60(9) . . ?
C2 C1 H1A 110.4 . . ?
C2 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
C32 C31 H31 120.2 . . ?
C32 C31 C30 119.58(14) . . ?
C30 C31 H31 120.2 . . ?
O1 C40 Ru1 176.00(15) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.50(15) . . ?
C31 C30 H30 119.8 . . ?
C6 C7 N1 119.84(12) . . ?
C6 C7 C2 117.87(12) . . ?
C2 C7 N1 122.28(12) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(2) . . ?
C43 C42 H42 120.0 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.78(13) . . ?
C3 C4 H4 120.6 . . ?
C41 C46 C45 120.0(2) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C23 C22 P1 121.81(11) . . ?
C27 C22 P1 119.59(11) . . ?
C27 C22 C23 118.51(13) . . ?
C44 C43 H43 119.7 . . ?
C42 C43 C44 120.6(2) . . ?
C42 C43 H43 119.7 . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 121.95(14) . . ?
C4 C3 H3 119.0 . . ?
C9 C8 H8A 110.1 . . ?
C9 C8 H8B 110.1 . . ?
C6 C8 C9 108.19(11) . . ?
C6 C8 H8A 110.1 . . ?
C6 C8 H8B 110.1 . . ?
H8A C8 H8B 108.4 . . ?

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 C16 C21 -173.14(10) . . . . ?
Ru1 P1 C16 C17 13.82(13) . . . . ?
Ru1 P1 C1 C2 -72.43(9) . . . . ?
Ru1 P1 C22 C23 -109.19(12) . . . . ?
Ru1 P1 C22 C27 67.18(13) . . . . ?
Ru1 P2 C15 C14 74.01(9) . . . . ?
Ru1 P2 C34 C39 -163.38(9) . . . . ?
Ru1 P2 C34 C35 19.85(13) . . . . ?
Ru1 P2 C28 C33 -93.27(12) . . . . ?
Ru1 P2 C28 C29 82.89(13) . . . . ?
Ru1 N1 C10 C14 51.17(16) . . . . ?
Ru1 N1 C10 C9 -129.66(11) . . . . ?
Ru1 N1 C7 C6 129.81(11) . . . . ?
Ru1 N1 C7 C2 -49.65(17) . . . . ?
P1 C16 C17 C18 171.65(11) . . . . ?
P2 C34 C39 C38 -177.39(11) . . . . ?
P2 C34 C35 C36 176.18(11) . . . . ?
P2 C28 C29 C30 -176.23(13) . . . . ?
C21 C16 C17 C18 -1.6(2) . . . . ?
C23 C24 C25 C26 0.0(3) . . . . ?
C24 C23 C22 P1 177.10(12) . . . . ?
C24 C23 C22 C27 0.7(2) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C44 C45 C46 C41 0.8(4) . . . . ?
C41 C42 C43 C44 1.7(4) . . . . ?
C14 C13 C12 C11 1.1(2) . . . . ?
C16 P1 C1 C2 54.17(10) . . . . ?
C16 P1 C22 C23 112.34(13) . . . . ?
C16 P1 C22 C27 -71.28(13) . . . . ?
C16 C21 C20 C19 -1.1(2) . . . . ?
C16 C17 C18 C19 0.1(2) . . . . ?
C32 C33 C28 P2 176.42(12) . . . . ?
C32 C33 C28 C29 0.1(2) . . . . ?
C32 C31 C30 C29 1.3(3) . . . . ?
C11 C9 C10 N1 -176.48(12) . . . . ?
C11 C9 C10 C14 2.72(19) . . . . ?
C11 C9 C8 C6 137.42(13) . . . . ?
C9 C11 C12 C13 0.5(2) . . . . ?
C13 C14 C10 N1 178.00(12) . . . . ?
C13 C14 C10 C9 -1.18(18) . . . . ?
C13 C14 C15 P2 114.99(12) . . . . ?
C45 C44 C43 C42 -1.5(4) . . . . ?
C12 C11 C9 C10 -2.4(2) . . . . ?
C12 C11 C9 C8 176.23(13) . . . . ?
C6 C5 C4 C3 1.2(2) . . . . ?
C5 C6 C7 N1 176.70(13) . . . . ?
C5 C6 C7 C2 -3.8(2) . . . . ?
C5 C6 C8 C9 -138.03(14) . . . . ?
C5 C4 C3 C2 -2.3(2) . . . . ?
C37 C36 C35 C34 0.8(2) . . . . ?
C37 C38 C39 C34 1.7(2) . . . . ?
C10 N1 C7 C6 -35.28(17) . . . . ?
C10 N1 C7 C2 145.25(13) . . . . ?
C10 C14 C13 C12 -0.7(2) . . . . ?
C10 C14 C15 P2 -59.84(14) . . . . ?
C10 C9 C8 C6 -43.89(16) . . . . ?
C33 C32 C31 C30 -1.2(3) . . . . ?
C33 C28 C29 C30 -0.1(2) . . . . ?
C15 P2 C34 C39 -45.76(13) . . . . ?
C15 P2 C34 C35 137.47(11) . . . . ?
C15 P2 C28 C33 152.10(12) . . . . ?
C15 P2 C28 C29 -31.74(14) . . . . ?
C15 C14 C13 C12 -175.66(12) . . . . ?
C15 C14 C10 N1 -7.25(19) . . . . ?
C15 C14 C10 C9 173.57(12) . . . . ?
C18 C19 C20 C21 -0.5(2) . . . . ?
C34 P2 C15 C14 -57.95(10) . . . . ?
C34 P2 C28 C33 43.09(13) . . . . ?
C34 P2 C28 C29 -140.75(13) . . . . ?
C39 C38 C37 C36 -1.5(2) . . . . ?
C39 C34 C35 C36 -0.6(2) . . . . ?
C28 P2 C15 C14 -164.24(9) . . . . ?
C28 P2 C34 C39 66.89(13) . . . . ?
C28 P2 C34 C35 -109.88(12) . . . . ?
C28 C29 C30 C31 -0.7(3) . . . . ?
C26 C27 C22 P1 -177.21(13) . . . . ?
C26 C27 C22 C23 -0.7(2) . . . . ?
C35 C36 C37 C38 0.3(2) . . . . ?
C35 C34 C39 C38 -0.6(2) . . . . ?
C20 C21 C16 P1 -170.91(12) . . . . ?
C20 C21 C16 C17 2.1(2) . . . . ?
C20 C19 C18 C17 0.9(2) . . . . ?
C1 P1 C16 C21 73.10(13) . . . . ?
C1 P1 C16 C17 -99.95(12) . . . . ?
C1 P1 C22 C23 4.29(14) . . . . ?
C1 P1 C22 C27 -179.34(12) . . . . ?
C1 C2 C7 N1 8.6(2) . . . . ?
C1 C2 C7 C6 -170.89(13) . . . . ?
C1 C2 C3 C4 174.19(14) . . . . ?
C31 C32 C33 C28 0.5(2) . . . . ?
C7 N1 C10 C14 -143.51(12) . . . . ?
C7 N1 C10 C9 35.66(16) . . . . ?
C7 C6 C5 C4 1.9(2) . . . . ?
C7 C6 C8 C9 44.33(17) . . . . ?
C7 C2 C1 P1 57.24(15) . . . . ?
C7 C2 C3 C4 0.3(2) . . . . ?
C42 C41 C46 C45 -0.5(3) . . . . ?
C46 C41 C42 C43 -0.7(3) . . . . ?
C22 P1 C16 C21 -36.71(14) . . . . ?
C22 P1 C16 C17 150.24(11) . . . . ?
C22 P1 C1 C2 164.34(9) . . . . ?
C22 C23 C24 C25 -0.3(2) . . . . ?
C22 C27 C26 C25 0.4(3) . . . . ?
C43 C44 C45 C46 0.2(4) . . . . ?
C3 C2 C1 P1 -116.46(12) . . . . ?
C3 C2 C7 N1 -177.81(13) . . . . ?
C3 C2 C7 C6 2.7(2) . . . . ?
C8 C9 C10 N1 4.82(18) . . . . ?
C8 C9 C10 C14 -175.98(12) . . . . ?
C8 C6 C5 C4 -175.68(14) . . . . ?
C8 C6 C7 N1 -5.61(19) . . . . ?
C8 C6 C7 C2 173.88(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.177
_oxdiff_exptl_absorpt_empirical_full_min 0.852
