# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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 
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data_s1_a
_database_code_depnum_ccdc_archive 'CCDC 1943231'
loop_
_audit_author_name
_audit_author_address
'Steven Kelley'
;University of Missouri 
United States of America
;
_audit_update_record             
;
2019-07-25 deposited with the CCDC.	2020-01-20 downloaded from the CCDC.
;
_audit_creation_date             2018-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H36 N2 O2 P2 Ru, 3(C4 H8 O), C7 H7 N O'
_chemical_formula_sum            'C55 H67 N3 O6 P2 Ru'
_chemical_formula_weight         1029.12
_chemical_melting_point          ?
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                   17.5623(6)
_cell_length_b                   13.9340(4)
_cell_length_c                   20.8795(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.113(2)
_cell_angle_gamma                90
_cell_volume                     5106.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9014
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.63
_cell_measurement_theta_min      3.15
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXScale'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light brown'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            249738
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.747
_diffrn_reflns_theta_min         1.488
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Source Mo with TRIUMPH optics'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14781
_reflns_number_total             18813
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.209
_refine_diff_density_min         -1.501
_refine_diff_density_rms         0.126
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         18813
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.169
_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)+(0.0535P)²+15.2897P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1638
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All Ru(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C13(H13A,H13B), C16(H16A,H16B), C14(H14A,H14B), C3S(H3SA,
 H3SB), C4S(H4SA,H4SB), C10S(H10A,H10B), C1S(H1SA,H1SB), C2S(H2SA,H2SB),
 C8S(H8SA,H8SB), C12S(H12A,H12B), C9S(H9SA,H9SB), C11S(H11A,H11B), C7S(H7SA,
 H7SB), C5S(H5SA,H5SB), C6S(H6SA,H6SB)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C28(H28), C18(H18), C30(H30), C27(H27), C26(H26), C12(H12),
 C35(H35), C9(H9), C19(H19), C34(H34), C33(H33), C25(H25), C21(H21), C20(H20),
 C6(H6), C8(H8), C31(H31), C11(H11), C24(H24), C2(H2), C10(H10), C4(H4), C5(H5),
  C32(H32), C40(H40), C43(H43), C38(H38), C41(H41), C3(H3), C42(H42), C39(H39)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.42766(2) 0.48640(2) 0.34869(2) 0.01399(6) Uani 1 1 d . . . . .
H H 0.419(2) 0.486(3) 0.4219(18) 0.017 Uiso 1 1 d R . . . .
P2 P 0.44002(4) 0.65014(5) 0.36642(3) 0.01521(12) Uani 1 1 d . . . . .
P1 P 0.44748(4) 0.32265(5) 0.34820(3) 0.01599(13) Uani 1 1 d . . . . .
O1 O 0.57826(12) 0.50705(17) 0.24608(10) 0.0237(4) Uani 1 1 d . . . . .
O2 O 0.25763(12) 0.47503(16) 0.34407(10) 0.0228(4) Uani 1 1 d . . . . .
N1 N 0.54986(13) 0.48887(17) 0.37470(11) 0.0168(4) Uani 1 1 d . . . . .
H1 H 0.575(2) 0.494(3) 0.342(2) 0.020 Uiso 1 1 d R . . . .
O1S O 0.58725(16) 0.0256(2) 0.36716(13) 0.0374(6) Uani 1 1 d . . . . .
N2 N 0.44792(13) 0.49207(17) 0.24368(11) 0.0164(4) Uani 1 1 d . . . . .
C36 C 0.32322(15) 0.47969(19) 0.34222(12) 0.0161(4) Uani 1 1 d . . . . .
N3 N 0.65160(18) 0.6524(2) 0.17714(17) 0.0337(6) Uani 1 1 d . . . . .
H3A H 0.639(3) 0.605(4) 0.198(2) 0.040 Uiso 1 1 d R . . . .
O3 O 0.6297(2) 0.7377(3) 0.08400(16) 0.0531(8) Uani 1 1 d . . . . .
C17 C 0.42450(16) 0.7360(2) 0.30162(13) 0.0179(5) Uani 1 1 d . . . . .
C23 C 0.38824(16) 0.7050(2) 0.43112(12) 0.0178(5) Uani 1 1 d . . . . .
O3S O 0.2105(2) 0.4028(3) 0.55006(15) 0.0546(8) Uani 1 1 d . . . . .
C22 C 0.36725(18) 0.8053(2) 0.30266(14) 0.0234(6) Uani 1 1 d . . . . .
H22 H 0.337259 0.811235 0.339395 0.028 Uiso 1 1 calc R . . . .
C28 C 0.31733(17) 0.6682(2) 0.44639(14) 0.0208(5) Uani 1 1 d . . . . .
H28 H 0.298818 0.611581 0.425786 0.025 Uiso 1 1 calc R . . . .
C1 C 0.42270(18) 0.2501(2) 0.27756(14) 0.0206(5) Uani 1 1 d . . . . .
C18 C 0.46836(18) 0.7293(2) 0.24729(15) 0.0230(5) Uani 1 1 d . . . . .
H18 H 0.508305 0.683435 0.246111 0.028 Uiso 1 1 calc R . . . .
C30 C 0.32548(17) 0.5513(2) 0.19890(14) 0.0221(5) Uani 1 1 d . . . . .
H30 H 0.327783 0.602889 0.228649 0.027 Uiso 1 1 calc R . . . .
C27 C 0.27350(18) 0.7135(2) 0.49145(14) 0.0243(6) Uani 1 1 d . . . . .
H27 H 0.224817 0.688631 0.500906 0.029 Uiso 1 1 calc R . . . .
C7 C 0.41114(16) 0.2469(2) 0.41166(13) 0.0195(5) Uani 1 1 d . . . . .
C15 C 0.57252(16) 0.5699(2) 0.41673(14) 0.0203(5) Uani 1 1 d . . . . .
H15A H 0.628757 0.572751 0.421607 0.024 Uiso 1 1 calc R . . . .
H15B H 0.551688 0.560573 0.459708 0.024 Uiso 1 1 calc R . . . .
C26 C 0.30099(19) 0.7955(2) 0.52280(14) 0.0239(6) Uani 1 1 d . . . . .
H26 H 0.271063 0.826545 0.553644 0.029 Uiso 1 1 calc R . . . .
C12 C 0.35641(18) 0.2803(2) 0.45184(14) 0.0234(6) Uani 1 1 d . . . . .
H12 H 0.337830 0.344088 0.447365 0.028 Uiso 1 1 calc R . . . .
C35 C 0.51358(17) 0.4963(2) 0.21707(13) 0.0200(5) Uani 1 1 d . . . . .
H35 H 0.513409 0.490868 0.171707 0.024 Uiso 1 1 calc R . . . .
C13 C 0.55117(16) 0.3150(2) 0.35793(14) 0.0205(5) Uani 1 1 d . . . . .
H13A H 0.566069 0.252409 0.377062 0.025 Uiso 1 1 calc R . . . .
H13B H 0.574729 0.320616 0.315744 0.025 Uiso 1 1 calc R . . . .
C29 C 0.38390(16) 0.4836(2) 0.19923(12) 0.0181(5) Uani 1 1 d . . . . .
C9 C 0.4101(2) 0.0940(3) 0.46563(19) 0.0337(8) Uani 1 1 d . . . . .
H9 H 0.428893 0.030360 0.470560 0.040 Uiso 1 1 calc R . . . .
C19 C 0.4540(2) 0.7892(3) 0.19498(15) 0.0281(6) Uani 1 1 d . . . . .
H19 H 0.483645 0.783325 0.158022 0.034 Uiso 1 1 calc R . . . .
C34 C 0.37911(19) 0.4081(2) 0.15529(14) 0.0246(6) Uani 1 1 d . . . . .
H34 H 0.418310 0.361158 0.155161 0.030 Uiso 1 1 calc R . . . .
C16 C 0.54229(16) 0.6635(2) 0.38769(15) 0.0216(5) Uani 1 1 d . . . . .
H16A H 0.570551 0.679404 0.348925 0.026 Uiso 1 1 calc R . . . .
H16B H 0.549807 0.716413 0.418926 0.026 Uiso 1 1 calc R . . . .
C33 C 0.3175(2) 0.4010(2) 0.11171(15) 0.0292(7) Uani 1 1 d . . . . .
H33 H 0.314988 0.349443 0.081922 0.035 Uiso 1 1 calc R . . . .
C25 C 0.3717(2) 0.8316(2) 0.50900(14) 0.0249(6) Uani 1 1 d . . . . .
H25 H 0.390700 0.886922 0.530894 0.030 Uiso 1 1 calc R . . . .
C21 C 0.3535(2) 0.8658(3) 0.25038(16) 0.0311(7) Uani 1 1 d . . . . .
H21 H 0.314565 0.912997 0.251700 0.037 Uiso 1 1 calc R . . . .
C20 C 0.3967(2) 0.8573(3) 0.19651(15) 0.0305(7) Uani 1 1 d . . . . .
H20 H 0.387047 0.898045 0.160669 0.037 Uiso 1 1 calc R . . . .
C6 C 0.34574(19) 0.2377(2) 0.26152(15) 0.0245(6) Uani 1 1 d . . . . .
H6 H 0.308536 0.266942 0.287037 0.029 Uiso 1 1 calc R . . . .
C14 C 0.57813(16) 0.3966(2) 0.40172(14) 0.0208(5) Uani 1 1 d . . . . .
H14A H 0.558506 0.387256 0.445126 0.025 Uiso 1 1 calc R . . . .
H14B H 0.634493 0.397333 0.405263 0.025 Uiso 1 1 calc R . . . .
C8 C 0.43737(19) 0.1525(2) 0.41787(17) 0.0269(6) Uani 1 1 d . . . . .
H8 H 0.473824 0.128502 0.389436 0.032 Uiso 1 1 calc R . . . .
C31 C 0.26380(19) 0.5440(3) 0.15539(15) 0.0272(6) Uani 1 1 d . . . . .
H31 H 0.224180 0.590387 0.155517 0.033 Uiso 1 1 calc R . . . .
C11 C 0.3283(2) 0.2203(3) 0.49915(16) 0.0319(7) Uani 1 1 d . . . . .
H11 H 0.290340 0.243081 0.526620 0.038 Uiso 1 1 calc R . . . .
C24 C 0.41535(19) 0.7872(2) 0.46297(13) 0.0225(5) Uani 1 1 d . . . . .
H24 H 0.463667 0.812942 0.453232 0.027 Uiso 1 1 calc R . . . .
C2 C 0.4762(2) 0.2080(3) 0.23886(18) 0.0335(7) Uani 1 1 d . . . . .
H2 H 0.529037 0.216095 0.248861 0.040 Uiso 1 1 calc R . . . .
C10 C 0.3558(2) 0.1278(3) 0.50591(16) 0.0340(8) Uani 1 1 d . . . . .
H10 H 0.337197 0.087317 0.538462 0.041 Uiso 1 1 calc R . . . .
C37 C 0.6995(2) 0.7129(3) 0.21453(19) 0.0312(7) Uani 1 1 d . . . . .
C4 C 0.3763(2) 0.1412(3) 0.17074(17) 0.0350(8) Uani 1 1 d . . . . .
H4 H 0.360633 0.103616 0.134630 0.042 Uiso 1 1 calc R . . . .
C5 C 0.3226(2) 0.1829(3) 0.20845(16) 0.0298(7) Uani 1 1 d . . . . .
H5 H 0.269842 0.174333 0.198257 0.036 Uiso 1 1 calc R . . . .
C32 C 0.2602(2) 0.4685(3) 0.11169(15) 0.0300(7) Uani 1 1 d . . . . .
H32 H 0.218297 0.463633 0.081824 0.036 Uiso 1 1 calc R . . . .
C3S C 0.6441(2) 0.0281(3) 0.26781(18) 0.0371(8) Uani 1 1 d . . . . .
H3SA H 0.692083 0.007619 0.248445 0.045 Uiso 1 1 calc R . . . .
H3SB H 0.623663 0.084836 0.244363 0.045 Uiso 1 1 calc R . . . .
C40 C 0.7951(2) 0.8260(3) 0.2929(2) 0.0419(9) Uani 1 1 d . . . . .
H40 H 0.827757 0.864517 0.319556 0.050 Uiso 1 1 calc R . . . .
C43 C 0.6199(2) 0.6678(3) 0.1176(2) 0.0399(9) Uani 1 1 d . . . . .
H43 H 0.586992 0.619232 0.100619 0.048 Uiso 1 1 calc R . . . .
C38 C 0.7130(2) 0.6886(3) 0.2785(2) 0.0371(8) Uani 1 1 d . . . . .
H38 H 0.689421 0.633260 0.295465 0.044 Uiso 1 1 calc R . . . .
C41 C 0.7815(2) 0.8500(3) 0.2294(2) 0.0387(9) Uani 1 1 d . . . . .
H41 H 0.804991 0.905400 0.212531 0.046 Uiso 1 1 calc R . . . .
C3 C 0.4528(3) 0.1541(3) 0.1856(2) 0.0426(9) Uani 1 1 d . . . . .
H3 H 0.489785 0.126047 0.159295 0.051 Uiso 1 1 calc R . . . .
C42 C 0.7342(2) 0.7947(3) 0.1898(2) 0.0338(7) Uani 1 1 d . . . . .
H42 H 0.725339 0.812210 0.146230 0.041 Uiso 1 1 calc R . . . .
O2S O 0.5933(3) 0.4253(3) 0.07177(19) 0.0875(16) Uani 1 1 d . . . . .
C39 C 0.7603(3) 0.7444(3) 0.3177(2) 0.0429(9) Uani 1 1 d . . . . .
H39 H 0.769209 0.727219 0.361412 0.051 Uiso 1 1 calc R . . . .
C4S C 0.6564(2) 0.0494(3) 0.33753(19) 0.0375(8) Uani 1 1 d . . . . .
H4SA H 0.699002 0.010425 0.355908 0.045 Uiso 1 1 calc R . . . .
H4SB H 0.668630 0.118098 0.344085 0.045 Uiso 1 1 calc R . . . .
C10S C 0.1096(4) 0.5090(4) 0.5656(3) 0.0623(14) Uani 1 1 d . . . . .
H10A H 0.102937 0.579329 0.569416 0.075 Uiso 1 1 calc R . . . .
H10B H 0.069580 0.476287 0.589657 0.075 Uiso 1 1 calc R . . . .
C1S C 0.5513(3) -0.0481(4) 0.3304(2) 0.0605(15) Uani 1 1 d . . . . .
H1SA H 0.496125 -0.034527 0.324601 0.073 Uiso 1 1 calc R . . . .
H1SB H 0.557462 -0.110460 0.352719 0.073 Uiso 1 1 calc R . . . .
C2S C 0.5868(3) -0.0523(5) 0.2673(3) 0.0688(18) Uani 1 1 d . . . . .
H2SA H 0.548024 -0.043328 0.232210 0.083 Uiso 1 1 calc R . . . .
H2SB H 0.612276 -0.114942 0.261432 0.083 Uiso 1 1 calc R . . . .
C8S C 0.6323(4) 0.4411(6) 0.0167(3) 0.0734(18) Uani 1 1 d . . . . .
H8SA H 0.685385 0.417419 0.021633 0.088 Uiso 1 1 calc R . . . .
H8SB H 0.633299 0.510277 0.006038 0.088 Uiso 1 1 calc R . . . .
C12S C 0.1821(4) 0.4295(5) 0.4885(2) 0.0682(17) Uani 1 1 d . . . . .
H12A H 0.175333 0.371991 0.460974 0.082 Uiso 1 1 calc R . . . .
H12B H 0.218133 0.473564 0.468062 0.082 Uiso 1 1 calc R . . . .
C9S C 0.1880(4) 0.4786(4) 0.5893(3) 0.0708(18) Uani 1 1 d . . . . .
H9SA H 0.224123 0.532878 0.586618 0.085 Uiso 1 1 calc R . . . .
H9SB H 0.186829 0.457371 0.634505 0.085 Uiso 1 1 calc R . . . .
C11S C 0.1074(4) 0.4781(6) 0.4964(3) 0.079(2) Uani 1 1 d . . . . .
H11A H 0.064586 0.433313 0.487245 0.095 Uiso 1 1 calc R . . . .
H11B H 0.101932 0.534196 0.467468 0.095 Uiso 1 1 calc R . . . .
C7S C 0.5885(7) 0.3852(7) -0.0344(3) 0.121(4) Uani 1 1 d . . . . .
H7SA H 0.550336 0.426375 -0.057164 0.146 Uiso 1 1 calc R . . . .
H7SB H 0.623115 0.357695 -0.065912 0.146 Uiso 1 1 calc R . . . .
C5S C 0.5526(8) 0.3373(8) 0.0616(4) 0.161(6) Uani 1 1 d . . . . .
H5SA H 0.576628 0.286390 0.088576 0.194 Uiso 1 1 calc R . . . .
H5SB H 0.499493 0.345457 0.075084 0.194 Uiso 1 1 calc R . . . .
C6S C 0.5520(7) 0.3106(9) 0.0013(4) 0.151(5) Uani 1 1 d . . . . .
H6SA H 0.498899 0.301285 -0.015137 0.181 Uiso 1 1 calc R . . . .
H6SB H 0.579780 0.249258 -0.002945 0.181 Uiso 1 1 calc R . . . .


_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 1.54(4) . ?
Ru1 P2 2.3203(7) . ?
Ru1 P1 2.3081(7) . ?
Ru1 N1 2.194(2) . ?
Ru1 N2 2.235(2) . ?
Ru1 C36 1.837(3) . ?
P2 C17 1.819(3) . ?
P2 C23 1.824(3) . ?
P2 C16 1.844(3) . ?
P1 C1 1.828(3) . ?
P1 C7 1.827(3) . ?
P1 C13 1.828(3) . ?
O1 C35 1.276(4) . ?
O2 C36 1.156(3) . ?
N1 H1 0.83(4) . ?
N1 C15 1.476(4) . ?
N1 C14 1.482(4) . ?
O1S C4S 1.422(4) . ?
O1S C1S 1.417(5) . ?
N2 C35 1.300(4) . ?
N2 C29 1.436(3) . ?
N3 H3A 0.83(5) . ?
N3 C37 1.407(5) . ?
N3 C43 1.360(5) . ?
O3 C43 1.216(5) . ?
C17 C22 1.394(4) . ?
C17 C18 1.397(4) . ?
C23 C28 1.394(4) . ?
C23 C24 1.400(4) . ?
O3S C12S 1.412(6) . ?
O3S C9S 1.403(6) . ?
C22 H22 0.9500 . ?
C22 C21 1.394(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.389(4) . ?
C1 C6 1.391(4) . ?
C1 C2 1.391(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.393(4) . ?
C30 C31 1.392(4) . ?
C27 H27 0.9500 . ?
C27 C26 1.395(4) . ?
C7 C12 1.380(4) . ?
C7 C8 1.398(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.525(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.380(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.398(4) . ?
C35 H35 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.524(4) . ?
C29 C34 1.396(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.387(5) . ?
C9 C10 1.377(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.391(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C33 H33 0.9500 . ?
C33 C32 1.378(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.396(4) . ?
C21 H21 0.9500 . ?
C21 C20 1.385(5) . ?
C20 H20 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.394(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C8 H8 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.392(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.382(6) . ?
C24 H24 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.391(5) . ?
C10 H10 0.9500 . ?
C37 C38 1.390(6) . ?
C37 C42 1.400(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(5) . ?
C4 C3 1.380(6) . ?
C5 H5 0.9500 . ?
C32 H32 0.9500 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.493(5) . ?
C3S C2S 1.506(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.380(6) . ?
C40 C39 1.399(6) . ?
C43 H43 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.384(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(6) . ?
C3 H3 0.9500 . ?
C42 H42 0.9500 . ?
O2S C8S 1.378(6) . ?
O2S C5S 1.431(9) . ?
C39 H39 0.9500 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
C10S C9S 1.506(9) . ?
C10S C11S 1.508(8) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S C2S 1.479(7) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S C7S 1.509(9) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C12S C11S 1.491(9) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S C6S 1.444(11) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S C6S 1.313(11) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?

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
P2 Ru1 H 82.0(13) . . ?
P1 Ru1 H 91.0(13) . . ?
P1 Ru1 P2 163.64(3) . . ?
N1 Ru1 H 83.5(14) . . ?
N1 Ru1 P2 81.96(7) . . ?
N1 Ru1 P1 82.55(7) . . ?
N1 Ru1 N2 93.02(9) . . ?
N2 Ru1 H 176.1(14) . . ?
N2 Ru1 P2 95.99(6) . . ?
N2 Ru1 P1 90.07(6) . . ?
C36 Ru1 H 86.4(14) . . ?
C36 Ru1 P2 98.57(9) . . ?
C36 Ru1 P1 95.72(9) . . ?
C36 Ru1 N1 169.70(10) . . ?
C36 Ru1 N2 97.14(10) . . ?
C17 P2 Ru1 121.17(9) . . ?
C17 P2 C23 102.13(13) . . ?
C17 P2 C16 103.34(13) . . ?
C23 P2 Ru1 118.93(9) . . ?
C23 P2 C16 106.69(13) . . ?
C16 P2 Ru1 102.84(10) . . ?
C1 P1 Ru1 121.28(9) . . ?
C1 P1 C13 105.29(14) . . ?
C7 P1 Ru1 120.72(10) . . ?
C7 P1 C1 100.75(13) . . ?
C7 P1 C13 105.00(13) . . ?
C13 P1 Ru1 101.96(10) . . ?
Ru1 N1 H1 111(3) . . ?
C15 N1 Ru1 113.52(17) . . ?
C15 N1 H1 106(3) . . ?
C15 N1 C14 111.0(2) . . ?
C14 N1 Ru1 113.05(17) . . ?
C14 N1 H1 101(3) . . ?
C1S O1S C4S 107.7(3) . . ?
C35 N2 Ru1 126.64(19) . . ?
C35 N2 C29 114.4(2) . . ?
C29 N2 Ru1 118.81(17) . . ?
O2 C36 Ru1 173.9(2) . . ?
C37 N3 H3A 110(3) . . ?
C43 N3 H3A 120(3) . . ?
C43 N3 C37 128.9(3) . . ?
C22 C17 P2 122.1(2) . . ?
C22 C17 C18 118.6(3) . . ?
C18 C17 P2 119.2(2) . . ?
C28 C23 P2 119.3(2) . . ?
C28 C23 C24 118.9(3) . . ?
C24 C23 P2 121.7(2) . . ?
C9S O3S C12S 103.6(4) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.7(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.6(3) . . ?
C27 C28 H28 119.7 . . ?
C6 C1 P1 117.6(2) . . ?
C6 C1 C2 118.6(3) . . ?
C2 C1 P1 123.8(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.7 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C31 C30 C29 120.6(3) . . ?
C28 C27 H27 120.0 . . ?
C28 C27 C26 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C12 C7 P1 121.1(2) . . ?
C12 C7 C8 119.7(3) . . ?
C8 C7 P1 119.2(2) . . ?
N1 C15 H15A 109.7 . . ?
N1 C15 H15B 109.7 . . ?
N1 C15 C16 109.6(2) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C7 C12 H12 120.0 . . ?
C7 C12 C11 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
O1 C35 N2 126.2(3) . . ?
O1 C35 H35 116.9 . . ?
N2 C35 H35 116.9 . . ?
P1 C13 H13A 110.1 . . ?
P1 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
C14 C13 P1 108.0(2) . . ?
C14 C13 H13A 110.1 . . ?
C14 C13 H13B 110.1 . . ?
C30 C29 N2 120.4(3) . . ?
C30 C29 C34 118.7(3) . . ?
C34 C29 N2 120.9(3) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C10 C9 C8 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C29 C34 H34 119.7 . . ?
C33 C34 C29 120.7(3) . . ?
C33 C34 H34 119.7 . . ?
P2 C16 H16A 109.8 . . ?
P2 C16 H16B 109.8 . . ?
C15 C16 P2 109.3(2) . . ?
C15 C16 H16A 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 H33 120.0 . . ?
C26 C25 H25 119.9 . . ?
C26 C25 C24 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C1 C6 H6 119.6 . . ?
C1 C6 C5 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
N1 C14 C13 109.1(2) . . ?
N1 C14 H14A 109.9 . . ?
N1 C14 H14B 109.9 . . ?
C13 C14 H14A 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.9(3) . . ?
C9 C8 H8 120.0 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.9(3) . . ?
C32 C31 H31 120.1 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.0 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C38 C37 N3 117.6(3) . . ?
C38 C37 C42 119.4(4) . . ?
C42 C37 N3 122.9(4) . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.0 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
H3SA C3S H3SB 109.1 . . ?
C4S C3S H3SA 111.1 . . ?
C4S C3S H3SB 111.1 . . ?
C4S C3S C2S 103.1(4) . . ?
C2S C3S H3SA 111.1 . . ?
C2S C3S H3SB 111.1 . . ?
C41 C40 H40 120.3 . . ?
C41 C40 C39 119.3(4) . . ?
C39 C40 H40 120.3 . . ?
N3 C43 H43 116.9 . . ?
O3 C43 N3 126.3(4) . . ?
O3 C43 H43 116.9 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.6(4) . . ?
C39 C38 H38 119.7 . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.2(4) . . ?
C42 C41 H41 119.4 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.8 . . ?
C37 C42 H42 120.2 . . ?
C41 C42 C37 119.5(4) . . ?
C41 C42 H42 120.2 . . ?
C8S O2S C5S 105.9(5) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 C40 119.9(4) . . ?
C38 C39 H39 120.1 . . ?
O1S C4S C3S 106.4(3) . . ?
O1S C4S H4SA 110.4 . . ?
O1S C4S H4SB 110.4 . . ?
C3S C4S H4SA 110.4 . . ?
C3S C4S H4SB 110.4 . . ?
H4SA C4S H4SB 108.6 . . ?
H10A C10S H10B 109.1 . . ?
C9S C10S H10A 111.2 . . ?
C9S C10S H10B 111.2 . . ?
C9S C10S C11S 103.0(5) . . ?
C11S C10S H10A 111.2 . . ?
C11S C10S H10B 111.2 . . ?
O1S C1S H1SA 110.0 . . ?
O1S C1S H1SB 110.0 . . ?
O1S C1S C2S 108.5(4) . . ?
H1SA C1S H1SB 108.4 . . ?
C2S C1S H1SA 110.0 . . ?
C2S C1S H1SB 110.0 . . ?
C3S C2S H2SA 110.6 . . ?
C3S C2S H2SB 110.6 . . ?
C1S C2S C3S 105.5(4) . . ?
C1S C2S H2SA 110.6 . . ?
C1S C2S H2SB 110.6 . . ?
H2SA C2S H2SB 108.8 . . ?
O2S C8S H8SA 110.8 . . ?
O2S C8S H8SB 110.8 . . ?
O2S C8S C7S 104.5(6) . . ?
H8SA C8S H8SB 108.9 . . ?
C7S C8S H8SA 110.8 . . ?
C7S C8S H8SB 110.8 . . ?
O3S C12S H12A 110.2 . . ?
O3S C12S H12B 110.2 . . ?
O3S C12S C11S 107.6(4) . . ?
H12A C12S H12B 108.5 . . ?
C11S C12S H12A 110.2 . . ?
C11S C12S H12B 110.2 . . ?
O3S C9S C10S 107.1(5) . . ?
O3S C9S H9SA 110.3 . . ?
O3S C9S H9SB 110.3 . . ?
C10S C9S H9SA 110.3 . . ?
C10S C9S H9SB 110.3 . . ?
H9SA C9S H9SB 108.6 . . ?
C10S C11S H11A 110.9 . . ?
C10S C11S H11B 110.9 . . ?
C12S C11S C10S 104.2(5) . . ?
C12S C11S H11A 110.9 . . ?
C12S C11S H11B 110.9 . . ?
H11A C11S H11B 108.9 . . ?
C8S C7S H7SA 111.1 . . ?
C8S C7S H7SB 111.1 . . ?
H7SA C7S H7SB 109.1 . . ?
C6S C7S C8S 103.4(6) . . ?
C6S C7S H7SA 111.1 . . ?
C6S C7S H7SB 111.1 . . ?
O2S C5S H5SA 109.3 . . ?
O2S C5S H5SB 109.3 . . ?
H5SA C5S H5SB 107.9 . . ?
C6S C5S O2S 111.8(7) . . ?
C6S C5S H5SA 109.3 . . ?
C6S C5S H5SB 109.3 . . ?
C7S C6S H6SA 110.2 . . ?
C7S C6S H6SB 110.2 . . ?
C5S C6S C7S 107.7(8) . . ?
C5S C6S H6SA 110.2 . . ?
C5S C6S H6SB 110.2 . . ?
H6SA C6S H6SB 108.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
