# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_b21021
_database_code_depnum_ccdc_archive 'CCDC 2206532'
loop_
_audit_author_name
_audit_author_address
'Paul D. Boyle'
;The University of Western Ontario
Canada
;
_audit_update_record             
;
2022-09-11 deposited with the CCDC.	2023-06-07 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H37 Cl N P Ru'
_chemical_formula_weight         603.11
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'
P P 0.1023 0.0942 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.261(3)
_cell_length_b                   11.225(3)
_cell_length_c                   16.025(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.873(10)
_cell_angle_gamma                90
_cell_volume                     2839.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      32.28
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.081
_exptl_absorpt_coefficient_mu    0.724
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6373
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            95988
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.185
_diffrn_reflns_theta_max         32.695
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10400
_reflns_number_gt                7696
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;

_computing_data_collection       Apex3
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    Mercury
_computing_publication_material  cif2tables.py
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+0.9731P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10400
_refine_ls_number_parameters     332
_refine_ls_number_restraints     363
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0918
_refine_ls_wR_factor_gt          0.0835
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
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 0.23204(2) 0.44509(2) 0.35916(2) 0.02291(5) Uani 1 1 d . . . . .
Cl1 Cl 0.35834(3) 0.32390(5) 0.36579(3) 0.03915(14) Uani 1 1 d . . . . .
P1 P 0.26525(3) 0.57651(5) 0.26328(3) 0.02381(11) Uani 1 1 d . . . . .
N1 N 0.30969(9) 0.56939(16) 0.44661(11) 0.0271(4) Uani 1 1 d . . . . .
C1 C 0.09984(11) 0.47768(19) 0.35741(13) 0.0279(4) Uani 1 1 d . . . . .
C2 C 0.13936(12) 0.4204(2) 0.43735(14) 0.0362(5) Uani 1 1 d . . . . .
C3 C 0.16885(13) 0.3073(2) 0.41933(17) 0.0437(6) Uani 1 1 d . . . . .
C4 C 0.14931(14) 0.2929(2) 0.32649(17) 0.0442(6) Uani 1 1 d . . . . .
C5 C 0.10436(11) 0.3961(2) 0.28944(14) 0.0308(4) Uani 1 1 d . . . . .
C6 C 0.04962(13) 0.5909(2) 0.35000(15) 0.0367(5) Uani 1 1 d . . . . .
H6A H 0.038888 0.620710 0.290892 0.055 Uiso 1 1 calc R U . . .
H6B H 0.081596 0.650559 0.389409 0.055 Uiso 1 1 calc R U . . .
H6C H -0.004450 0.575368 0.364856 0.055 Uiso 1 1 calc R U . . .
C7 C 0.14138(15) 0.4735(3) 0.52324(15) 0.0533(8) Uani 1 1 d . . . . .
H7A H 0.083529 0.479288 0.530972 0.080 Uiso 1 1 calc R U . . .
H7B H 0.166567 0.553216 0.526700 0.080 Uiso 1 1 calc R U . . .
H7C H 0.175365 0.422911 0.568417 0.080 Uiso 1 1 calc R U . . .
C8 C 0.20936(17) 0.2123(3) 0.4819(2) 0.0723(11) Uani 1 1 d . . . . .
H8A H 0.218436 0.242964 0.540705 0.108 Uiso 1 1 calc R U . . .
H8B H 0.263902 0.189601 0.470713 0.108 Uiso 1 1 calc R U . . .
H8C H 0.172165 0.142521 0.475182 0.108 Uiso 1 1 calc R U . . .
C9 C 0.16652(18) 0.1839(2) 0.2795(2) 0.0713(11) Uani 1 1 d . . . . .
H9A H 0.147768 0.197527 0.217380 0.107 Uiso 1 1 calc R U . . .
H9B H 0.135648 0.116089 0.295526 0.107 Uiso 1 1 calc R U . . .
H9C H 0.227401 0.166904 0.294709 0.107 Uiso 1 1 calc R U . . .
C10 C 0.05886(13) 0.4085(2) 0.19646(14) 0.0360(5) Uani 1 1 d . . . . .
H10A H 0.003114 0.370460 0.186785 0.054 Uiso 1 1 calc R U . . .
H10B H 0.092021 0.369912 0.160444 0.054 Uiso 1 1 calc R U . . .
H10C H 0.051773 0.493116 0.181513 0.054 Uiso 1 1 calc R U . . .
C11 C 0.29262(12) 0.70969(19) 0.32862(14) 0.0312(4) Uani 1 1 d . . . . .
C12 C 0.30676(11) 0.69079(19) 0.41686(14) 0.0317(4) Uani 1 1 d . . . . .
C13 C 0.31587(13) 0.7882(2) 0.47242(17) 0.0421(6) Uani 1 1 d . . . . .
H13 H 0.321737 0.776253 0.532253 0.050 Uiso 1 1 calc R U . . .
C14 C 0.31630(15) 0.9018(2) 0.4400(2) 0.0533(7) Uani 1 1 d . . . . .
H14 H 0.323268 0.967852 0.478092 0.064 Uiso 1 1 calc R U . . .
C15 C 0.30682(15) 0.9212(2) 0.3534(2) 0.0542(8) Uani 1 1 d . . . . .
H15 H 0.309118 0.999826 0.332130 0.065 Uiso 1 1 calc R U . . .
C16 C 0.29396(14) 0.8257(2) 0.29764(18) 0.0444(6) Uani 1 1 d . . . . .
H16 H 0.285956 0.838942 0.237672 0.053 Uiso 1 1 calc R U . . .
C17 C 0.36198(12) 0.5492(2) 0.51973(14) 0.0335(5) Uani 1 1 d . . . . .
H17 H 0.393950 0.615618 0.546372 0.040 Uiso 1 1 calc R U . . .
C18 C 0.37811(13) 0.4348(2) 0.56707(14) 0.0356(5) Uani 1 1 d . . . . .
H18 H 0.340070 0.371434 0.534965 0.043 Uiso 1 1 calc R U . . .
C19 C 0.47145(14) 0.3995(3) 0.57642(16) 0.0448(6) Uani 1 1 d . . . . .
H19A H 0.480189 0.377118 0.520065 0.067 Uiso 1 1 calc R U . . .
H19B H 0.485472 0.331796 0.615894 0.067 Uiso 1 1 calc R U . . .
H19C H 0.508061 0.467135 0.599257 0.067 Uiso 1 1 calc R U . . .
C20 C 0.36106(17) 0.4518(3) 0.65681(15) 0.0490(7) Uani 1 1 d . . . . .
H20A H 0.399986 0.511796 0.688669 0.074 Uiso 1 1 calc R U . . .
H20B H 0.369851 0.376020 0.688095 0.074 Uiso 1 1 calc R U . . .
H20C H 0.302513 0.478299 0.650755 0.074 Uiso 1 1 calc R U . . .
C21 C 0.18279(11) 0.63140(18) 0.17182(12) 0.0246(4) Uani 1 1 d . . . . .
C22 C 0.12413(11) 0.71625(19) 0.18419(13) 0.0272(4) Uani 1 1 d . . . . .
H22 H 0.130545 0.752682 0.238883 0.033 Uiso 1 1 calc R U . . .
C23 C 0.05614(12) 0.7479(2) 0.11671(14) 0.0319(4) Uani 1 1 d . . . . .
H23 H 0.016700 0.806136 0.125524 0.038 Uiso 1 1 calc R U . . .
C24 C 0.04593(12) 0.6949(2) 0.03726(14) 0.0363(5) Uani 1 1 d . . . . .
H24 H -0.001377 0.715045 -0.008078 0.044 Uiso 1 1 calc R U . . .
C25 C 0.10411(13) 0.6132(2) 0.02366(14) 0.0383(5) Uani 1 1 d . . . . .
H25 H 0.097825 0.578166 -0.031476 0.046 Uiso 1 1 calc R U . . .
C26 C 0.17255(13) 0.5816(2) 0.09084(14) 0.0332(5) Uani 1 1 d . . . . .
H26 H 0.212651 0.525056 0.080916 0.040 Uiso 1 1 calc R U . . .
C27 C 0.35296(12) 0.5523(2) 0.21147(14) 0.0354(5) Uani 1 1 d . . . . .
C28 C 0.41000(13) 0.6416(3) 0.20293(16) 0.0507(7) Uani 1 1 d . . . . .
H28 H 0.407052 0.718130 0.227327 0.061 Uiso 1 1 calc R U . . .
C29 C 0.47246(15) 0.6160(4) 0.15719(19) 0.0747(11) Uani 1 1 d . . . . .
H29 H 0.512303 0.675484 0.151506 0.090 Uiso 1 1 calc R U . . .
C30 C 0.47574(19) 0.5057(5) 0.1210(2) 0.0887(14) Uani 1 1 d . . . . .
H30 H 0.517029 0.489920 0.089372 0.106 Uiso 1 1 calc R U . . .
C31 C 0.4211(2) 0.4202(4) 0.1301(2) 0.0765(11) Uani 1 1 d . . . . .
H31 H 0.424268 0.344389 0.104745 0.092 Uiso 1 1 calc R U . . .
C32 C 0.35977(16) 0.4404(3) 0.17594(16) 0.0487(7) Uani 1 1 d . . . . .
H32 H 0.322571 0.378028 0.183016 0.058 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 N1 2.1579(16) . ?
Ru1 C4 2.159(2) . ?
Ru1 C1 2.1742(19) . ?
Ru1 C5 2.1794(17) . ?
Ru1 C2 2.196(2) . ?
Ru1 C3 2.203(2) . ?
Ru1 P1 2.2862(7) . ?
Ru1 Cl1 2.4444(7) . ?
P1 C11 1.818(2) . ?
P1 C27 1.835(2) . ?
P1 C21 1.8394(18) . ?
N1 C17 1.292(2) . ?
N1 C12 1.441(3) . ?
C1 C5 1.439(3) . ?
C1 C2 1.440(3) . ?
C1 C6 1.500(3) . ?
C2 C3 1.411(4) . ?
C2 C7 1.493(4) . ?
C3 C4 1.454(4) . ?
C3 C8 1.503(3) . ?
C4 C5 1.421(3) . ?
C4 C9 1.498(4) . ?
C5 C10 1.503(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.393(3) . ?
C11 C16 1.396(3) . ?
C12 C13 1.395(3) . ?
C13 C14 1.377(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.483(3) . ?
C17 H17 0.9500 . ?
C18 C20 1.540(4) . ?
C18 C19 1.541(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.386(3) . ?
C21 C22 1.395(3) . ?
C22 C23 1.394(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.394(4) . ?
C27 C28 1.394(3) . ?
C28 C29 1.417(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.339(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?

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 C4 154.47(9) . . ?
N1 Ru1 C1 108.80(7) . . ?
C4 Ru1 C1 64.75(9) . . ?
N1 Ru1 C5 146.45(8) . . ?
C4 Ru1 C5 38.22(8) . . ?
C1 Ru1 C5 38.59(8) . . ?
N1 Ru1 C2 94.93(8) . . ?
C4 Ru1 C2 64.26(10) . . ?
C1 Ru1 C2 38.46(7) . . ?
C5 Ru1 C2 63.95(8) . . ?
N1 Ru1 C3 115.56(8) . . ?
C4 Ru1 C3 38.92(10) . . ?
C1 Ru1 C3 63.91(8) . . ?
C5 Ru1 C3 63.90(8) . . ?
C2 Ru1 C3 37.42(10) . . ?
N1 Ru1 P1 79.83(5) . . ?
C4 Ru1 P1 125.54(7) . . ?
C1 Ru1 P1 105.96(6) . . ?
C5 Ru1 P1 99.67(6) . . ?
C2 Ru1 P1 140.34(6) . . ?
C3 Ru1 P1 163.21(6) . . ?
N1 Ru1 Cl1 88.68(5) . . ?
C4 Ru1 Cl1 92.21(7) . . ?
C1 Ru1 Cl1 155.79(6) . . ?
C5 Ru1 Cl1 124.68(6) . . ?
C2 Ru1 Cl1 126.11(6) . . ?
C3 Ru1 Cl1 93.76(7) . . ?
P1 Ru1 Cl1 93.26(2) . . ?
C11 P1 C27 105.84(11) . . ?
C11 P1 C21 102.38(9) . . ?
C27 P1 C21 100.74(9) . . ?
C11 P1 Ru1 102.02(8) . . ?
C27 P1 Ru1 122.90(8) . . ?
C21 P1 Ru1 120.47(7) . . ?
C17 N1 C12 115.38(17) . . ?
C17 N1 Ru1 129.10(15) . . ?
C12 N1 Ru1 115.40(11) . . ?
C5 C1 C2 107.23(19) . . ?
C5 C1 C6 127.26(17) . . ?
C2 C1 C6 124.6(2) . . ?
C5 C1 Ru1 70.90(11) . . ?
C2 C1 Ru1 71.60(11) . . ?
C6 C1 Ru1 131.42(15) . . ?
C3 C2 C1 108.7(2) . . ?
C3 C2 C7 127.9(2) . . ?
C1 C2 C7 123.2(2) . . ?
C3 C2 Ru1 71.54(14) . . ?
C1 C2 Ru1 69.94(12) . . ?
C7 C2 Ru1 127.52(16) . . ?
C2 C3 C4 107.92(19) . . ?
C2 C3 C8 128.1(3) . . ?
C4 C3 C8 123.9(3) . . ?
C2 C3 Ru1 71.04(13) . . ?
C4 C3 Ru1 68.93(13) . . ?
C8 C3 Ru1 127.89(17) . . ?
C5 C4 C3 107.5(2) . . ?
C5 C4 C9 126.5(2) . . ?
C3 C4 C9 125.7(2) . . ?
C5 C4 Ru1 71.65(12) . . ?
C3 C4 Ru1 72.15(12) . . ?
C9 C4 Ru1 126.0(2) . . ?
C4 C5 C1 108.49(19) . . ?
C4 C5 C10 124.9(2) . . ?
C1 C5 C10 126.10(19) . . ?
C4 C5 Ru1 70.13(11) . . ?
C1 C5 Ru1 70.51(10) . . ?
C10 C5 Ru1 131.83(16) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C16 119.4(2) . . ?
C12 C11 P1 114.66(16) . . ?
C16 C11 P1 125.79(18) . . ?
C11 C12 C13 119.6(2) . . ?
C11 C12 N1 117.67(18) . . ?
C13 C12 N1 122.7(2) . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 121.2(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C16 119.5(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C11 120.5(3) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
N1 C17 C18 127.83(19) . . ?
N1 C17 H17 116.1 . . ?
C18 C17 H17 116.1 . . ?
C17 C18 C20 108.7(2) . . ?
C17 C18 C19 108.8(2) . . ?
C20 C18 C19 109.55(18) . . ?
C17 C18 H18 109.9 . . ?
C20 C18 H18 109.9 . . ?
C19 C18 H18 109.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 118.41(16) . . ?
C26 C21 P1 120.78(15) . . ?
C22 C21 P1 120.54(15) . . ?
C23 C22 C21 120.37(19) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.99(18) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.0(2) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.9(2) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C32 C27 C28 119.2(2) . . ?
C32 C27 P1 117.70(19) . . ?
C28 C27 P1 123.1(2) . . ?
C27 C28 C29 118.8(3) . . ?
C27 C28 H28 120.6 . . ?
C29 C28 H28 120.6 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 121.3(4) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C31 C32 C27 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C27 C32 H32 120.0 . . ?

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
C5 C1 C2 C3 1.0(2) . . . . ?
C6 C1 C2 C3 170.53(19) . . . . ?
Ru1 C1 C2 C3 -61.34(15) . . . . ?
C5 C1 C2 C7 -175.26(19) . . . . ?
C6 C1 C2 C7 -5.7(3) . . . . ?
Ru1 C1 C2 C7 122.4(2) . . . . ?
C5 C1 C2 Ru1 62.34(13) . . . . ?
C6 C1 C2 Ru1 -128.1(2) . . . . ?
C1 C2 C3 C4 1.0(2) . . . . ?
C7 C2 C3 C4 177.1(2) . . . . ?
Ru1 C2 C3 C4 -59.30(16) . . . . ?
C1 C2 C3 C8 -175.9(2) . . . . ?
C7 C2 C3 C8 0.1(4) . . . . ?
Ru1 C2 C3 C8 123.8(2) . . . . ?
C1 C2 C3 Ru1 60.34(14) . . . . ?
C7 C2 C3 Ru1 -123.6(2) . . . . ?
C2 C3 C4 C5 -2.7(2) . . . . ?
C8 C3 C4 C5 174.4(2) . . . . ?
Ru1 C3 C4 C5 -63.34(15) . . . . ?
C2 C3 C4 C9 -177.5(2) . . . . ?
C8 C3 C4 C9 -0.4(4) . . . . ?
Ru1 C3 C4 C9 121.9(3) . . . . ?
C2 C3 C4 Ru1 60.63(15) . . . . ?
C8 C3 C4 Ru1 -122.3(2) . . . . ?
C3 C4 C5 C1 3.3(2) . . . . ?
C9 C4 C5 C1 178.1(2) . . . . ?
Ru1 C4 C5 C1 -60.33(14) . . . . ?
C3 C4 C5 C10 -168.6(2) . . . . ?
C9 C4 C5 C10 6.2(4) . . . . ?
Ru1 C4 C5 C10 127.8(2) . . . . ?
C3 C4 C5 Ru1 63.67(15) . . . . ?
C9 C4 C5 Ru1 -121.6(3) . . . . ?
C2 C1 C5 C4 -2.7(2) . . . . ?
C6 C1 C5 C4 -171.9(2) . . . . ?
Ru1 C1 C5 C4 60.10(15) . . . . ?
C2 C1 C5 C10 169.1(2) . . . . ?
C6 C1 C5 C10 -0.1(3) . . . . ?
Ru1 C1 C5 C10 -128.1(2) . . . . ?
C2 C1 C5 Ru1 -62.80(13) . . . . ?
C6 C1 C5 Ru1 128.0(2) . . . . ?
C27 P1 C11 C12 -114.73(16) . . . . ?
C21 P1 C11 C12 140.17(15) . . . . ?
Ru1 P1 C11 C12 14.89(15) . . . . ?
C27 P1 C11 C16 70.3(2) . . . . ?
C21 P1 C11 C16 -34.8(2) . . . . ?
Ru1 P1 C11 C16 -160.05(19) . . . . ?
C16 C11 C12 C13 4.7(3) . . . . ?
P1 C11 C12 C13 -170.61(16) . . . . ?
C16 C11 C12 N1 -176.52(19) . . . . ?
P1 C11 C12 N1 8.2(2) . . . . ?
C17 N1 C12 C11 145.65(19) . . . . ?
Ru1 N1 C12 C11 -30.7(2) . . . . ?
C17 N1 C12 C13 -35.6(3) . . . . ?
Ru1 N1 C12 C13 148.10(16) . . . . ?
C11 C12 C13 C14 -4.2(3) . . . . ?
N1 C12 C13 C14 177.0(2) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C13 C14 C15 C16 2.1(4) . . . . ?
C14 C15 C16 C11 -1.6(4) . . . . ?
C12 C11 C16 C15 -1.8(3) . . . . ?
P1 C11 C16 C15 172.94(19) . . . . ?
C12 N1 C17 C18 179.1(2) . . . . ?
Ru1 N1 C17 C18 -5.2(3) . . . . ?
N1 C17 C18 C20 -122.4(2) . . . . ?
N1 C17 C18 C19 118.3(2) . . . . ?
C11 P1 C21 C26 148.99(18) . . . . ?
C27 P1 C21 C26 40.0(2) . . . . ?
Ru1 P1 C21 C26 -98.89(17) . . . . ?
C11 P1 C21 C22 -37.13(19) . . . . ?
C27 P1 C21 C22 -146.16(17) . . . . ?
Ru1 P1 C21 C22 74.98(18) . . . . ?
C26 C21 C22 C23 1.2(3) . . . . ?
P1 C21 C22 C23 -172.82(16) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C22 C23 C24 C25 -1.8(4) . . . . ?
C23 C24 C25 C26 1.5(4) . . . . ?
C22 C21 C26 C25 -1.5(3) . . . . ?
P1 C21 C26 C25 172.50(19) . . . . ?
C24 C25 C26 C21 0.2(4) . . . . ?
C11 P1 C27 C32 163.45(17) . . . . ?
C21 P1 C27 C32 -90.25(18) . . . . ?
Ru1 P1 C27 C32 47.26(19) . . . . ?
C11 P1 C27 C28 -19.5(2) . . . . ?
C21 P1 C27 C28 86.82(18) . . . . ?
Ru1 P1 C27 C28 -135.66(15) . . . . ?
C32 C27 C28 C29 0.9(3) . . . . ?
P1 C27 C28 C29 -176.14(16) . . . . ?
C27 C28 C29 C30 0.9(3) . . . . ?
C28 C29 C30 C31 -1.4(4) . . . . ?
C29 C30 C31 C32 0.1(5) . . . . ?
C30 C31 C32 C27 1.7(4) . . . . ?
C28 C27 C32 C31 -2.2(3) . . . . ?
P1 C27 C32 C31 175.00(19) . . . . ?

_refine_diff_density_max         0.660
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.085


_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'
####################################################################### 
# 
# 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_b23004
_database_code_depnum_ccdc_archive 'CCDC 2206533'
loop_
_audit_author_name
_audit_author_address
'Paul D. Boyle'
;The University of Western Ontario
Canada
;
_audit_update_record             
;
2022-09-11 deposited with the CCDC.	2023-06-07 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H41 N2 P Ru'
_chemical_formula_weight         645.76
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.509(4)
_cell_length_b                   14.918(6)
_cell_length_c                   19.744(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.065(11)
_cell_angle_gamma                90
_cell_volume                     3064.8(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.78
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.149
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    0.593
_shelx_estimated_absorpt_T_min   0.917
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8694
_exptl_absorpt_correction_T_max  0.9703
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            129417
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.1092
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.731
_diffrn_reflns_theta_max         28.753
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7935
_reflns_number_gt                6146
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;

_computing_data_collection       Apex3
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    Mercury
_computing_publication_material  cif2tables.py
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+3.0323P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7935
_refine_ls_number_parameters     377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0777
_refine_ls_wR_factor_gt          0.0697
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
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 0.73642(2) 0.72864(2) 0.36214(2) 0.01302(5) Uani 1 1 d . . . . .
P1 P 0.55655(5) 0.74623(4) 0.41283(3) 0.01441(12) Uani 1 1 d . . . . .
N1 N 0.73000(18) 0.58703(13) 0.38065(10) 0.0184(4) Uani 1 1 d . . . . .
N2 N 0.82000(17) 0.73672(13) 0.46690(9) 0.0169(4) Uani 1 1 d . . . . .
C1 C 0.6870(2) 0.82230(15) 0.27758(11) 0.0167(4) Uani 1 1 d . . . . .
C2 C 0.6998(2) 0.73450(16) 0.25025(11) 0.0164(4) Uani 1 1 d . . . . .
C3 C 0.8320(2) 0.70744(16) 0.26902(11) 0.0175(5) Uani 1 1 d . . . . .
C4 C 0.8982(2) 0.77632(16) 0.30852(11) 0.0176(4) Uani 1 1 d . . . . .
C5 C 0.8079(2) 0.84783(15) 0.31610(11) 0.0162(4) Uani 1 1 d . . . . .
C6 C 0.5712(2) 0.88048(16) 0.25871(12) 0.0198(5) Uani 1 1 d . . . . .
H6A H 0.574125 0.907103 0.213567 0.030 Uiso 1 1 calc R U . . .
H6B H 0.570676 0.928226 0.292756 0.030 Uiso 1 1 calc R U . . .
H6C H 0.493230 0.844184 0.257448 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6019(2) 0.68899(17) 0.19953(12) 0.0213(5) Uani 1 1 d . . . . .
H7A H 0.518909 0.688321 0.216841 0.032 Uiso 1 1 calc R U . . .
H7B H 0.629251 0.627296 0.192489 0.032 Uiso 1 1 calc R U . . .
H7C H 0.593202 0.721497 0.155992 0.032 Uiso 1 1 calc R U . . .
C8 C 0.8890(2) 0.62119(17) 0.24911(13) 0.0242(5) Uani 1 1 d . . . . .
H8A H 0.914932 0.627387 0.203557 0.036 Uiso 1 1 calc R U . . .
H8B H 0.825099 0.573225 0.248363 0.036 Uiso 1 1 calc R U . . .
H8C H 0.964345 0.606404 0.282349 0.036 Uiso 1 1 calc R U . . .
C9 C 1.0404(2) 0.78240(18) 0.33027(13) 0.0242(5) Uani 1 1 d . . . . .
H9A H 1.075567 0.722121 0.339625 0.036 Uiso 1 1 calc R U . . .
H9B H 1.057606 0.819014 0.371757 0.036 Uiso 1 1 calc R U . . .
H9C H 1.080910 0.810039 0.293666 0.036 Uiso 1 1 calc R U . . .
C10 C 0.8444(2) 0.93639(15) 0.34839(12) 0.0214(5) Uani 1 1 d . . . . .
H10A H 0.895521 0.926877 0.393279 0.032 Uiso 1 1 calc R U . . .
H10B H 0.766547 0.970128 0.353949 0.032 Uiso 1 1 calc R U . . .
H10C H 0.895192 0.970280 0.319131 0.032 Uiso 1 1 calc R U . . .
C11 C 0.8170(2) 0.54455(17) 0.42583(13) 0.0269(6) Uani 1 1 d . . . . .
H11 H 0.875582 0.579563 0.455927 0.032 Uiso 1 1 calc R U . . .
C12 C 0.8252(3) 0.45184(19) 0.43058(15) 0.0364(7) Uani 1 1 d . . . . .
H12 H 0.888521 0.424453 0.463113 0.044 Uiso 1 1 calc R U . . .
C13 C 0.7405(3) 0.39996(18) 0.38764(15) 0.0329(6) Uani 1 1 d . . . . .
H13 H 0.744427 0.336389 0.389924 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6506(3) 0.44225(17) 0.34155(14) 0.0273(6) Uani 1 1 d . . . . .
H14 H 0.590868 0.408312 0.311272 0.033 Uiso 1 1 calc R U . . .
C15 C 0.6478(2) 0.53504(16) 0.33963(13) 0.0217(5) Uani 1 1 d . . . . .
H15 H 0.584515 0.563431 0.307659 0.026 Uiso 1 1 calc R U . . .
C16 C 0.6114(2) 0.73483(15) 0.50309(11) 0.0159(4) Uani 1 1 d . . . . .
C17 C 0.7477(2) 0.73229(15) 0.51890(11) 0.0164(4) Uani 1 1 d . . . . .
C18 C 0.7970(2) 0.72262(16) 0.58924(12) 0.0203(5) Uani 1 1 d . . . . .
H18 H 0.887289 0.717884 0.602300 0.024 Uiso 1 1 calc R U . . .
C19 C 0.7177(2) 0.71993(16) 0.63891(12) 0.0216(5) Uani 1 1 d . . . . .
H19 H 0.754390 0.712742 0.685378 0.026 Uiso 1 1 calc R U . . .
C20 C 0.5841(2) 0.72754(16) 0.62263(12) 0.0216(5) Uani 1 1 d . . . . .
H20 H 0.530218 0.727737 0.657467 0.026 Uiso 1 1 calc R U . . .
C21 C 0.5327(2) 0.73476(15) 0.55437(12) 0.0193(5) Uani 1 1 d . . . . .
H21 H 0.442249 0.739744 0.542240 0.023 Uiso 1 1 calc R U . . .
C22 C 0.9525(2) 0.75422(16) 0.48037(11) 0.0187(5) Uani 1 1 d . . . . .
H22 H 1.007183 0.711621 0.463304 0.022 Uiso 1 1 calc R U . . .
C23 C 1.0107(2) 0.82404(17) 0.51451(11) 0.0208(5) Uani 1 1 d . . . . .
C24 C 0.9368(2) 0.89648(17) 0.54497(12) 0.0242(5) Uani 1 1 d . . . . .
H24A H 0.850232 0.900776 0.519224 0.036 Uiso 1 1 calc R U . . .
H24B H 0.981297 0.953902 0.542710 0.036 Uiso 1 1 calc R U . . .
H24C H 0.930742 0.881935 0.592815 0.036 Uiso 1 1 calc R U . . .
C25 C 1.1540(2) 0.8353(2) 0.52025(13) 0.0289(6) Uani 1 1 d . . . . .
H25A H 1.191295 0.835303 0.568602 0.043 Uiso 1 1 calc R U . . .
H25B H 1.173620 0.892210 0.499207 0.043 Uiso 1 1 calc R U . . .
H25C H 1.190344 0.785690 0.496668 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4293(2) 0.66299(15) 0.38994(12) 0.0175(5) Uani 1 1 d . . . . .
C27 C 0.4105(2) 0.59023(16) 0.43187(13) 0.0229(5) Uani 1 1 d . . . . .
H27 H 0.454932 0.587782 0.477179 0.027 Uiso 1 1 calc R U . . .
C28 C 0.3271(3) 0.52126(18) 0.40772(14) 0.0303(6) Uani 1 1 d . . . . .
H28 H 0.316228 0.471492 0.436367 0.036 Uiso 1 1 calc R U . . .
C29 C 0.2604(2) 0.52464(18) 0.34265(15) 0.0302(6) Uani 1 1 d . . . . .
H29 H 0.202634 0.477763 0.326721 0.036 Uiso 1 1 calc R U . . .
C30 C 0.2774(2) 0.59653(17) 0.30032(13) 0.0254(5) Uani 1 1 d . . . . .
H30 H 0.231797 0.598876 0.255270 0.030 Uiso 1 1 calc R U . . .
C31 C 0.3613(2) 0.66501(16) 0.32401(12) 0.0195(5) Uani 1 1 d . . . . .
H31 H 0.372714 0.714118 0.294819 0.023 Uiso 1 1 calc R U . . .
C32 C 0.4753(2) 0.85506(15) 0.40609(11) 0.0158(4) Uani 1 1 d . . . . .
C33 C 0.5531(2) 0.92967(16) 0.42474(11) 0.0197(5) Uani 1 1 d . . . . .
H33 H 0.641211 0.920984 0.442085 0.024 Uiso 1 1 calc R U . . .
C34 C 0.5042(2) 1.01582(16) 0.41843(12) 0.0227(5) Uani 1 1 d . . . . .
H34 H 0.558668 1.065550 0.431421 0.027 Uiso 1 1 calc R U . . .
C35 C 0.3762(2) 1.02966(17) 0.39324(12) 0.0235(5) Uani 1 1 d . . . . .
H35 H 0.342712 1.088801 0.388058 0.028 Uiso 1 1 calc R U . . .
C36 C 0.2973(2) 0.95663(17) 0.37563(13) 0.0250(5) Uani 1 1 d . . . . .
H36 H 0.208946 0.965793 0.358991 0.030 Uiso 1 1 calc R U . . .
C37 C 0.3463(2) 0.86964(16) 0.38212(12) 0.0213(5) Uani 1 1 d . . . . .
H37 H 0.291036 0.820048 0.370062 0.026 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 N2 2.1341(19) . ?
Ru1 N1 2.147(2) . ?
Ru1 C5 2.178(2) . ?
Ru1 C1 2.183(2) . ?
Ru1 C2 2.190(2) . ?
Ru1 C3 2.238(2) . ?
Ru1 C4 2.241(2) . ?
Ru1 P1 2.2748(9) . ?
P1 C16 1.802(2) . ?
P1 C32 1.830(2) . ?
P1 C26 1.835(2) . ?
N1 C11 1.343(3) . ?
N1 C15 1.344(3) . ?
N2 C17 1.362(3) . ?
N2 C22 1.405(3) . ?
C1 C2 1.430(3) . ?
C1 C5 1.437(3) . ?
C1 C6 1.498(3) . ?
C2 C3 1.445(3) . ?
C2 C7 1.495(3) . ?
C3 C4 1.412(3) . ?
C3 C8 1.495(3) . ?
C4 C5 1.449(3) . ?
C4 C9 1.498(3) . ?
C5 C10 1.494(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.388(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.371(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.395(3) . ?
C16 C17 1.423(3) . ?
C17 C18 1.420(3) . ?
C18 C19 1.374(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.401(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.341(3) . ?
C22 H22 0.9500 . ?
C23 C25 1.503(3) . ?
C23 C24 1.505(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.394(3) . ?
C26 C27 1.396(3) . ?
C27 C28 1.392(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.389(3) . ?
C32 C33 1.399(3) . ?
C33 C34 1.383(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.395(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?

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
N2 Ru1 N1 84.78(7) . . ?
N2 Ru1 C5 103.84(8) . . ?
N1 Ru1 C5 153.56(8) . . ?
N2 Ru1 C1 136.59(8) . . ?
N1 Ru1 C1 138.62(8) . . ?
C5 Ru1 C1 38.49(8) . . ?
N2 Ru1 C2 164.91(7) . . ?
N1 Ru1 C2 101.87(8) . . ?
C5 Ru1 C2 64.44(8) . . ?
C1 Ru1 C2 38.17(8) . . ?
N2 Ru1 C3 129.28(8) . . ?
N1 Ru1 C3 91.68(8) . . ?
C5 Ru1 C3 63.36(8) . . ?
C1 Ru1 C3 63.14(8) . . ?
C2 Ru1 C3 38.07(8) . . ?
N2 Ru1 C4 101.75(8) . . ?
N1 Ru1 C4 115.90(8) . . ?
C5 Ru1 C4 38.26(8) . . ?
C1 Ru1 C4 63.28(8) . . ?
C2 Ru1 C4 63.16(8) . . ?
C3 Ru1 C4 36.77(8) . . ?
N2 Ru1 P1 79.72(6) . . ?
N1 Ru1 P1 89.47(5) . . ?
C5 Ru1 P1 116.48(6) . . ?
C1 Ru1 P1 98.02(6) . . ?
C2 Ru1 P1 113.56(6) . . ?
C3 Ru1 P1 150.97(6) . . ?
C4 Ru1 P1 154.63(7) . . ?
C16 P1 C32 103.70(10) . . ?
C16 P1 C26 107.51(10) . . ?
C32 P1 C26 105.43(11) . . ?
C16 P1 Ru1 104.70(8) . . ?
C32 P1 Ru1 118.56(7) . . ?
C26 P1 Ru1 115.83(8) . . ?
C11 N1 C15 116.6(2) . . ?
C11 N1 Ru1 122.87(17) . . ?
C15 N1 Ru1 119.87(16) . . ?
C17 N2 C22 120.61(19) . . ?
C17 N2 Ru1 122.05(14) . . ?
C22 N2 Ru1 117.14(14) . . ?
C2 C1 C5 108.64(19) . . ?
C2 C1 C6 123.6(2) . . ?
C5 C1 C6 127.2(2) . . ?
C2 C1 Ru1 71.18(13) . . ?
C5 C1 Ru1 70.56(12) . . ?
C6 C1 Ru1 131.20(15) . . ?
C1 C2 C3 107.27(19) . . ?
C1 C2 C7 125.2(2) . . ?
C3 C2 C7 126.3(2) . . ?
C1 C2 Ru1 70.64(12) . . ?
C3 C2 Ru1 72.75(12) . . ?
C7 C2 Ru1 131.67(16) . . ?
C4 C3 C2 108.6(2) . . ?
C4 C3 C8 125.9(2) . . ?
C2 C3 C8 125.4(2) . . ?
C4 C3 Ru1 71.73(12) . . ?
C2 C3 Ru1 69.19(12) . . ?
C8 C3 Ru1 125.47(16) . . ?
C3 C4 C5 108.29(19) . . ?
C3 C4 C9 126.6(2) . . ?
C5 C4 C9 124.5(2) . . ?
C3 C4 Ru1 71.50(12) . . ?
C5 C4 Ru1 68.52(12) . . ?
C9 C4 Ru1 132.52(16) . . ?
C1 C5 C4 107.05(19) . . ?
C1 C5 C10 128.0(2) . . ?
C4 C5 C10 124.2(2) . . ?
C1 C5 Ru1 70.95(12) . . ?
C4 C5 Ru1 73.22(13) . . ?
C10 C5 Ru1 128.84(16) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 123.0(3) . . ?
N1 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 118.4(2) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C15 119.2(2) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N1 C15 C14 123.4(2) . . ?
N1 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C21 C16 C17 121.5(2) . . ?
C21 C16 P1 125.29(17) . . ?
C17 C16 P1 113.09(16) . . ?
N2 C17 C18 125.2(2) . . ?
N2 C17 C16 118.95(19) . . ?
C18 C17 C16 115.8(2) . . ?
C19 C18 C17 121.8(2) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 121.5(2) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C21 C20 C19 118.1(2) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
C20 C21 C16 121.1(2) . . ?
C20 C21 H21 119.4 . . ?
C16 C21 H21 119.4 . . ?
C23 C22 N2 127.6(2) . . ?
C23 C22 H22 116.2 . . ?
N2 C22 H22 116.2 . . ?
C22 C23 C25 120.4(2) . . ?
C22 C23 C24 122.3(2) . . ?
C25 C23 C24 117.2(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 118.3(2) . . ?
C31 C26 P1 118.38(17) . . ?
C27 C26 P1 122.61(18) . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 119.9(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 119.7(2) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C26 121.1(2) . . ?
C30 C31 H31 119.4 . . ?
C26 C31 H31 119.4 . . ?
C37 C32 C33 118.1(2) . . ?
C37 C32 P1 125.91(18) . . ?
C33 C32 P1 115.93(17) . . ?
C34 C33 C32 121.3(2) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C35 C34 C33 120.1(2) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 119.4(2) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C37 120.6(2) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C32 C37 C36 120.5(2) . . ?
C32 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?

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
C5 C1 C2 C3 -3.1(2) . . . . ?
C6 C1 C2 C3 168.5(2) . . . . ?
Ru1 C1 C2 C3 -63.99(15) . . . . ?
C5 C1 C2 C7 -171.2(2) . . . . ?
C6 C1 C2 C7 0.4(3) . . . . ?
Ru1 C1 C2 C7 127.9(2) . . . . ?
C5 C1 C2 Ru1 60.92(15) . . . . ?
C6 C1 C2 Ru1 -127.5(2) . . . . ?
C1 C2 C3 C4 1.4(2) . . . . ?
C7 C2 C3 C4 169.4(2) . . . . ?
Ru1 C2 C3 C4 -61.18(15) . . . . ?
C1 C2 C3 C8 -177.9(2) . . . . ?
C7 C2 C3 C8 -10.0(4) . . . . ?
Ru1 C2 C3 C8 119.4(2) . . . . ?
C1 C2 C3 Ru1 62.61(14) . . . . ?
C7 C2 C3 Ru1 -129.5(2) . . . . ?
C2 C3 C4 C5 0.7(2) . . . . ?
C8 C3 C4 C5 -179.9(2) . . . . ?
Ru1 C3 C4 C5 -58.85(15) . . . . ?
C2 C3 C4 C9 -170.7(2) . . . . ?
C8 C3 C4 C9 8.7(4) . . . . ?
Ru1 C3 C4 C9 129.7(2) . . . . ?
C2 C3 C4 Ru1 59.59(15) . . . . ?
C8 C3 C4 Ru1 -121.0(2) . . . . ?
C2 C1 C5 C4 3.5(2) . . . . ?
C6 C1 C5 C4 -167.7(2) . . . . ?
Ru1 C1 C5 C4 64.83(15) . . . . ?
C2 C1 C5 C10 173.8(2) . . . . ?
C6 C1 C5 C10 2.6(4) . . . . ?
Ru1 C1 C5 C10 -124.9(2) . . . . ?
C2 C1 C5 Ru1 -61.32(15) . . . . ?
C6 C1 C5 Ru1 127.5(2) . . . . ?
C3 C4 C5 C1 -2.6(2) . . . . ?
C9 C4 C5 C1 169.0(2) . . . . ?
Ru1 C4 C5 C1 -63.32(15) . . . . ?
C3 C4 C5 C10 -173.3(2) . . . . ?
C9 C4 C5 C10 -1.7(3) . . . . ?
Ru1 C4 C5 C10 125.9(2) . . . . ?
C3 C4 C5 Ru1 60.71(15) . . . . ?
C9 C4 C5 Ru1 -127.7(2) . . . . ?
C15 N1 C11 C12 0.8(4) . . . . ?
Ru1 N1 C11 C12 -169.8(2) . . . . ?
N1 C11 C12 C13 -0.4(4) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C12 C13 C14 C15 0.0(4) . . . . ?
C11 N1 C15 C14 -0.9(3) . . . . ?
Ru1 N1 C15 C14 170.07(18) . . . . ?
C13 C14 C15 N1 0.5(4) . . . . ?
C32 P1 C16 C21 59.6(2) . . . . ?
C26 P1 C16 C21 -51.8(2) . . . . ?
Ru1 P1 C16 C21 -175.47(19) . . . . ?
C32 P1 C16 C17 -115.97(17) . . . . ?
C26 P1 C16 C17 132.68(17) . . . . ?
Ru1 P1 C16 C17 8.96(18) . . . . ?
C22 N2 C17 C18 -16.0(3) . . . . ?
Ru1 N2 C17 C18 169.25(17) . . . . ?
C22 N2 C17 C16 165.9(2) . . . . ?
Ru1 N2 C17 C16 -8.9(3) . . . . ?
C21 C16 C17 N2 -177.0(2) . . . . ?
P1 C16 C17 N2 -1.2(3) . . . . ?
C21 C16 C17 C18 4.8(3) . . . . ?
P1 C16 C17 C18 -179.49(17) . . . . ?
N2 C17 C18 C19 179.1(2) . . . . ?
C16 C17 C18 C19 -2.8(3) . . . . ?
C17 C18 C19 C20 -0.7(4) . . . . ?
C18 C19 C20 C21 2.3(4) . . . . ?
C19 C20 C21 C16 -0.2(3) . . . . ?
C17 C16 C21 C20 -3.4(4) . . . . ?
P1 C16 C21 C20 -178.59(18) . . . . ?
C17 N2 C22 C23 -55.3(3) . . . . ?
Ru1 N2 C22 C23 119.7(2) . . . . ?
N2 C22 C23 C25 -176.0(2) . . . . ?
N2 C22 C23 C24 0.5(4) . . . . ?
C16 P1 C26 C31 173.09(18) . . . . ?
C32 P1 C26 C31 62.9(2) . . . . ?
Ru1 P1 C26 C31 -70.28(19) . . . . ?
C16 P1 C26 C27 -16.6(2) . . . . ?
C32 P1 C26 C27 -126.8(2) . . . . ?
Ru1 P1 C26 C27 100.0(2) . . . . ?
C31 C26 C27 C28 0.8(4) . . . . ?
P1 C26 C27 C28 -169.5(2) . . . . ?
C26 C27 C28 C29 -1.2(4) . . . . ?
C27 C28 C29 C30 0.9(4) . . . . ?
C28 C29 C30 C31 -0.3(4) . . . . ?
C29 C30 C31 C26 0.0(4) . . . . ?
C27 C26 C31 C30 -0.2(3) . . . . ?
P1 C26 C31 C30 170.50(18) . . . . ?
C16 P1 C32 C37 -118.4(2) . . . . ?
C26 P1 C32 C37 -5.5(2) . . . . ?
Ru1 P1 C32 C37 126.13(19) . . . . ?
C16 P1 C32 C33 64.01(19) . . . . ?
C26 P1 C32 C33 176.87(17) . . . . ?
Ru1 P1 C32 C33 -51.45(19) . . . . ?
C37 C32 C33 C34 -1.2(3) . . . . ?
P1 C32 C33 C34 176.57(18) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C33 C34 C35 C36 1.2(4) . . . . ?
C34 C35 C36 C37 -1.0(4) . . . . ?
C33 C32 C37 C36 1.4(3) . . . . ?
P1 C32 C37 C36 -176.17(19) . . . . ?
C35 C36 C37 C32 -0.3(4) . . . . ?

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
C11 H11 N2 0.95 2.43 2.978(3) 116.3 . yes

_refine_diff_density_max         0.894
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.086


_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measurement_device       'κ-geometry diffractometer'
