# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# 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_mo_dsds210118_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2076185'
loop_
_audit_author_name
_audit_author_address
'service uds'
;uds
France
;
_audit_update_record             
;
2021-04-08 deposited with the CCDC.	2021-05-20 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         'C30 H35 Cl2 F3 N3 O4 P Ru'
_chemical_formula_sum            'C30 H35 Cl2 F3 N3 O4 P Ru'
_chemical_formula_weight         761.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_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                   15.3065(6)
_cell_length_b                   13.8547(5)
_cell_length_c                   15.6247(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.198(2)
_cell_angle_gamma                90
_cell_volume                     3304.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9368
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      27.87

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.740
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7138
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            98790
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.935
_diffrn_reflns_theta_max         27.921
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7908
_reflns_number_gt                7227
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0278P)²+3.8006P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7908
_refine_ls_number_parameters     402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0692
_refine_ls_wR_factor_gt          0.0662
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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 0.01542(2) 0.37754(2) 0.64746(2) 0.01634(5) Uani 1 1 d . . . . .
Cl1 Cl 0.13006(3) 0.49575(3) 0.68208(3) 0.02460(10) Uani 1 1 d . . . . .
Cl2 Cl 0.09677(3) 0.32724(4) 0.52710(3) 0.02644(10) Uani 1 1 d . . . . .
N1 N 0.09563(10) 0.28531(11) 0.72986(9) 0.0187(3) Uani 1 1 d . . . . .
N2 N 0.06688(10) 0.25542(12) 0.80959(10) 0.0199(3) Uani 1 1 d . . . . .
C1 C 0.13167(12) 0.21088(13) 0.84860(11) 0.0183(3) Uani 1 1 d . . . . .
O1 O 0.20401(8) 0.20699(10) 0.80077(8) 0.0191(3) Uani 1 1 d . . . . .
C2 C 0.17667(12) 0.25473(14) 0.72800(11) 0.0192(3) Uani 1 1 d . . . . .
C3 C 0.13834(12) 0.16450(13) 0.93296(11) 0.0182(3) Uani 1 1 d . . . . .
C4 C 0.08817(13) 0.19808(15) 0.99733(12) 0.0245(4) Uani 1 1 d . . . . .
H4 H 0.050665 0.252154 0.987215 0.029 Uiso 1 1 calc R U . . .
C5 C 0.09316(15) 0.15211(17) 1.07654(13) 0.0303(4) Uani 1 1 d . . . . .
H5 H 0.058968 0.174663 1.120785 0.036 Uiso 1 1 calc R U . . .
C6 C 0.14820(15) 0.07310(17) 1.09104(13) 0.0313(5) Uani 1 1 d . . . . .
H6 H 0.151252 0.041499 1.145135 0.038 Uiso 1 1 calc R U . . .
C7 C 0.19876(13) 0.04016(15) 1.02681(13) 0.0256(4) Uani 1 1 d . . . . .
H7 H 0.236247 -0.013891 1.037099 0.031 Uiso 1 1 calc R U . . .
C8 C 0.19469(12) 0.08591(14) 0.94770(12) 0.0207(4) Uani 1 1 d . . . . .
H8 H 0.229852 0.064061 0.903945 0.025 Uiso 1 1 calc R U . . .
N3 N 0.23252(11) 0.26308(13) 0.66739(10) 0.0244(3) Uani 1 1 d . . . . .
H3 H 0.215130 0.291953 0.618943 0.029 Uiso 1 1 calc R U . . .
C9 C 0.32187(12) 0.22593(14) 0.67843(12) 0.0202(4) Uani 1 1 d . . . . .
H9 H 0.321042 0.167054 0.715381 0.024 Uiso 1 1 calc R U . . .
P1 P 0.35681(3) 0.18924(4) 0.57454(3) 0.01934(10) Uani 1 1 d . . . . .
O3 O 0.28980(10) 0.11031(11) 0.53896(10) 0.0300(3) Uani 1 1 d . . . . .
C10 C 0.2995(2) 0.00986(18) 0.5660(2) 0.0485(7) Uani 1 1 d . . . . .
H10A H 0.351544 0.002911 0.607056 0.058 Uiso 1 1 calc R U . . .
H10B H 0.307899 -0.031641 0.515630 0.058 Uiso 1 1 calc R U . . .
C11 C 0.2196(2) -0.0201(3) 0.6072(2) 0.0710(10) Uani 1 1 d . . . . .
H11A H 0.216167 0.015060 0.661216 0.106 Uiso 1 1 calc R U . . .
H11B H 0.222132 -0.089625 0.618750 0.106 Uiso 1 1 calc R U . . .
H11C H 0.167804 -0.005630 0.568746 0.106 Uiso 1 1 calc R U . . .
O2 O 0.32945(10) 0.28044(11) 0.51963(8) 0.0263(3) Uani 1 1 d . . . . .
C12 C 0.35402(15) 0.29206(17) 0.43183(13) 0.0306(5) Uani 1 1 d . . . . .
H12A H 0.398828 0.243491 0.419452 0.037 Uiso 1 1 calc R U . . .
H12B H 0.379316 0.357050 0.424525 0.037 Uiso 1 1 calc R U . . .
C13 C 0.27501(18) 0.2796(2) 0.37137(15) 0.0516(8) Uani 1 1 d . . . . .
H13A H 0.254124 0.212848 0.374221 0.077 Uiso 1 1 calc R U . . .
H13B H 0.290046 0.293893 0.312810 0.077 Uiso 1 1 calc R U . . .
H13C H 0.228862 0.323690 0.387284 0.077 Uiso 1 1 calc R U . . .
O4 O 0.44906(9) 0.16101(10) 0.57798(9) 0.0233(3) Uani 1 1 d . . . . .
C14 C 0.38670(13) 0.29668(14) 0.72180(12) 0.0211(4) Uani 1 1 d . . . . .
C15 C 0.38327(16) 0.39475(16) 0.70168(15) 0.0334(5) Uani 1 1 d . . . . .
H15 H 0.338458 0.418578 0.661949 0.040 Uiso 1 1 calc R U . . .
C16 C 0.44506(17) 0.45740(16) 0.73954(16) 0.0380(5) Uani 1 1 d . . . . .
H16 H 0.443360 0.523922 0.724760 0.046 Uiso 1 1 calc R U . . .
C17 C 0.50927(16) 0.42340(17) 0.79883(15) 0.0336(5) Uani 1 1 d . . . . .
C18 C 0.51341(15) 0.32638(16) 0.81951(14) 0.0308(4) Uani 1 1 d . . . . .
H18 H 0.557571 0.303054 0.860195 0.037 Uiso 1 1 calc R U . . .
C19 C 0.45230(13) 0.26336(15) 0.78019(12) 0.0244(4) Uani 1 1 d . . . . .
H19 H 0.455550 0.196501 0.793523 0.029 Uiso 1 1 calc R U . . .
C20 C 0.5735(2) 0.4928(2) 0.84145(19) 0.0489(7) Uani 1 1 d . . . . .
F1 F 0.53904(17) 0.54836(18) 0.89805(15) 0.1003(9) Uani 1 1 d . . . . .
F2 F 0.60602(14) 0.55440(14) 0.78633(12) 0.0694(6) Uani 1 1 d . . . . .
F3 F 0.64315(18) 0.45143(16) 0.8803(2) 0.1272(13) Uani 1 1 d . . . . .
C21 C -0.08019(11) 0.45602(13) 0.72012(11) 0.0173(3) Uani 1 1 d . . . . .
C22 C -0.07720(12) 0.49525(13) 0.63509(12) 0.0194(3) Uani 1 1 d . . . . .
H22 H -0.054495 0.562320 0.628551 0.023 Uiso 1 1 calc R U . . .
C23 C -0.09008(12) 0.43701(14) 0.56177(12) 0.0217(4) Uani 1 1 d . . . . .
H23 H -0.075838 0.463741 0.504987 0.026 Uiso 1 1 calc R U . . .
C24 C -0.10472(12) 0.33528(15) 0.56952(12) 0.0229(4) Uani 1 1 d . . . . .
C25 C -0.10590(12) 0.29578(14) 0.65227(12) 0.0215(4) Uani 1 1 d . . . . .
H25 H -0.102734 0.224101 0.659378 0.026 Uiso 1 1 calc R U . . .
C26 C -0.09371(11) 0.35558(14) 0.72634(12) 0.0187(3) Uani 1 1 d . . . . .
H26 H -0.082116 0.323971 0.783579 0.022 Uiso 1 1 calc R U . . .
C27 C -0.06445(12) 0.52072(14) 0.79779(12) 0.0200(4) Uani 1 1 d . . . . .
H27 H -0.008563 0.556597 0.791699 0.024 Uiso 1 1 calc R U . . .
C28 C -0.13838(15) 0.59517(17) 0.79962(15) 0.0334(5) Uani 1 1 d . . . . .
H28A H -0.140736 0.633767 0.746942 0.050 Uiso 1 1 calc R U . . .
H28B H -0.127310 0.637586 0.849428 0.050 Uiso 1 1 calc R U . . .
H28C H -0.194359 0.561751 0.803661 0.050 Uiso 1 1 calc R U . . .
C29 C -0.05508(15) 0.46547(15) 0.88241(12) 0.0270(4) Uani 1 1 d . . . . .
H29A H -0.110429 0.432991 0.891854 0.040 Uiso 1 1 calc R U . . .
H29B H -0.040368 0.510604 0.929570 0.040 Uiso 1 1 calc R U . . .
H29C H -0.008402 0.417310 0.880174 0.040 Uiso 1 1 calc R U . . .
C30 C -0.11514(16) 0.27237(17) 0.49145(14) 0.0329(5) Uani 1 1 d . . . . .
H30A H -0.080944 0.213121 0.501490 0.049 Uiso 1 1 calc R U . . .
H30B H -0.094170 0.306949 0.442218 0.049 Uiso 1 1 calc R U . . .
H30C H -0.177104 0.255902 0.479588 0.049 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 2.1369(15) . ?
Ru1 C22 2.1602(18) . ?
Ru1 C26 2.1686(17) . ?
Ru1 C25 2.1813(19) . ?
Ru1 C23 2.1824(18) . ?
Ru1 C21 2.2036(17) . ?
Ru1 C24 2.2091(19) . ?
Ru1 Cl1 2.4320(5) . ?
Ru1 Cl2 2.4322(5) . ?
N1 C2 1.313(2) . ?
N1 N2 1.413(2) . ?
N2 C1 1.283(2) . ?
C1 O1 1.381(2) . ?
C1 C3 1.463(2) . ?
O1 C2 1.355(2) . ?
C2 N3 1.327(2) . ?
C3 C4 1.390(3) . ?
C3 C8 1.398(3) . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
N3 C9 1.460(2) . ?
N3 H3 0.8800 . ?
C9 C14 1.519(3) . ?
C9 P1 1.8184(19) . ?
C9 H9 1.0000 . ?
P1 O4 1.4624(14) . ?
P1 O2 1.5671(14) . ?
P1 O3 1.5727(15) . ?
O3 C10 1.459(3) . ?
C10 C11 1.483(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
O2 C12 1.458(2) . ?
C12 C13 1.489(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.385(3) . ?
C14 C15 1.395(3) . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(3) . ?
C17 C20 1.497(3) . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 F1 1.312(3) . ?
C20 F3 1.318(4) . ?
C20 F2 1.334(3) . ?
C21 C26 1.411(3) . ?
C21 C22 1.439(2) . ?
C21 C27 1.514(2) . ?
C22 C23 1.403(3) . ?
C22 H22 1.0000 . ?
C23 C24 1.434(3) . ?
C23 H23 1.0000 . ?
C24 C25 1.405(3) . ?
C24 C30 1.498(3) . ?
C25 C26 1.424(3) . ?
C25 H25 1.0000 . ?
C26 H26 1.0000 . ?
C27 C29 1.525(3) . ?
C27 C28 1.533(3) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

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 C22 148.18(6) . . ?
N1 Ru1 C26 90.36(6) . . ?
C22 Ru1 C26 68.22(7) . . ?
N1 Ru1 C25 96.99(7) . . ?
C22 Ru1 C25 80.81(7) . . ?
C26 Ru1 C25 38.23(7) . . ?
N1 Ru1 C23 164.18(7) . . ?
C22 Ru1 C23 37.70(7) . . ?
C26 Ru1 C23 80.53(7) . . ?
C25 Ru1 C23 67.89(7) . . ?
N1 Ru1 C21 111.02(6) . . ?
C22 Ru1 C21 38.50(6) . . ?
C26 Ru1 C21 37.65(7) . . ?
C25 Ru1 C21 68.86(7) . . ?
C23 Ru1 C21 68.92(7) . . ?
N1 Ru1 C24 126.30(7) . . ?
C22 Ru1 C24 68.68(7) . . ?
C26 Ru1 C24 68.37(7) . . ?
C25 Ru1 C24 37.33(7) . . ?
C23 Ru1 C24 38.10(7) . . ?
C21 Ru1 C24 81.80(7) . . ?
N1 Ru1 Cl1 83.99(4) . . ?
C22 Ru1 Cl1 88.26(5) . . ?
C26 Ru1 Cl1 122.78(5) . . ?
C25 Ru1 Cl1 160.78(5) . . ?
C23 Ru1 Cl1 111.81(5) . . ?
C21 Ru1 Cl1 92.79(5) . . ?
C24 Ru1 Cl1 149.21(5) . . ?
N1 Ru1 Cl2 89.45(4) . . ?
C22 Ru1 Cl2 121.12(5) . . ?
C26 Ru1 Cl2 149.14(5) . . ?
C25 Ru1 Cl2 111.29(5) . . ?
C23 Ru1 Cl2 91.80(5) . . ?
C21 Ru1 Cl2 159.49(5) . . ?
C24 Ru1 Cl2 87.16(5) . . ?
Cl1 Ru1 Cl2 87.880(18) . . ?
C2 N1 N2 106.29(14) . . ?
C2 N1 Ru1 132.98(12) . . ?
N2 N1 Ru1 120.26(11) . . ?
C1 N2 N1 106.25(14) . . ?
N2 C1 O1 112.58(15) . . ?
N2 C1 C3 129.75(16) . . ?
O1 C1 C3 117.66(15) . . ?
C2 O1 C1 102.97(14) . . ?
N1 C2 N3 130.30(17) . . ?
N1 C2 O1 111.92(15) . . ?
N3 C2 O1 117.78(16) . . ?
C4 C3 C8 120.58(17) . . ?
C4 C3 C1 119.94(17) . . ?
C8 C3 C1 119.48(16) . . ?
C5 C4 C3 119.61(19) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 119.97(19) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.29(19) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C6 120.21(19) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C3 119.34(18) . . ?
C7 C8 H8 120.3 . . ?
C3 C8 H8 120.3 . . ?
C2 N3 C9 122.15(16) . . ?
C2 N3 H3 118.9 . . ?
C9 N3 H3 118.9 . . ?
N3 C9 C14 113.65(16) . . ?
N3 C9 P1 109.11(12) . . ?
C14 C9 P1 110.71(12) . . ?
N3 C9 H9 107.7 . . ?
C14 C9 H9 107.7 . . ?
P1 C9 H9 107.7 . . ?
O4 P1 O2 117.03(8) . . ?
O4 P1 O3 115.47(9) . . ?
O2 P1 O3 103.05(9) . . ?
O4 P1 C9 112.84(8) . . ?
O2 P1 C9 100.31(8) . . ?
O3 P1 C9 106.45(9) . . ?
C10 O3 P1 120.72(16) . . ?
O3 C10 C11 108.8(3) . . ?
O3 C10 H10A 109.9 . . ?
C11 C10 H10A 109.9 . . ?
O3 C10 H10B 109.9 . . ?
C11 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 O2 P1 121.82(13) . . ?
O2 C12 C13 109.31(19) . . ?
O2 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
O2 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 119.11(19) . . ?
C19 C14 C9 119.81(17) . . ?
C15 C14 C9 121.04(18) . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 C20 120.2(2) . . ?
C16 C17 C20 119.4(2) . . ?
C17 C18 C19 119.3(2) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C14 C19 C18 120.92(19) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
F1 C20 F3 107.2(3) . . ?
F1 C20 F2 104.3(2) . . ?
F3 C20 F2 104.4(3) . . ?
F1 C20 C17 113.1(3) . . ?
F3 C20 C17 114.1(2) . . ?
F2 C20 C17 112.8(2) . . ?
C26 C21 C22 116.78(16) . . ?
C26 C21 C27 122.97(16) . . ?
C22 C21 C27 120.17(16) . . ?
C26 C21 Ru1 69.83(10) . . ?
C22 C21 Ru1 69.12(10) . . ?
C27 C21 Ru1 129.23(12) . . ?
C23 C22 C21 121.63(17) . . ?
C23 C22 Ru1 72.01(11) . . ?
C21 C22 Ru1 72.38(10) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
Ru1 C22 H22 118.7 . . ?
C22 C23 C24 120.65(17) . . ?
C22 C23 Ru1 70.29(10) . . ?
C24 C23 Ru1 71.96(11) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
Ru1 C23 H23 119.0 . . ?
C25 C24 C23 118.24(17) . . ?
C25 C24 C30 120.98(19) . . ?
C23 C24 C30 120.74(18) . . ?
C25 C24 Ru1 70.26(11) . . ?
C23 C24 Ru1 69.94(11) . . ?
C30 C24 Ru1 129.62(14) . . ?
C24 C25 C26 120.74(17) . . ?
C24 C25 Ru1 72.41(11) . . ?
C26 C25 Ru1 70.41(10) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
Ru1 C25 H25 119.0 . . ?
C21 C26 C25 121.93(17) . . ?
C21 C26 Ru1 72.52(10) . . ?
C25 C26 Ru1 71.37(10) . . ?
C21 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
Ru1 C26 H26 118.4 . . ?
C21 C27 C29 113.40(16) . . ?
C21 C27 C28 109.82(16) . . ?
C29 C27 C28 110.14(17) . . ?
C21 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C28 C27 H27 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_refine_diff_density_max         0.926
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_dsds200724
_database_code_depnum_ccdc_archive 'CCDC 2076187'
loop_
_audit_author_name
_audit_author_address
'service uds'
;uds
France
;
_audit_update_record             
;
2021-04-08 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H24 N3 O5 P'
_chemical_formula_sum            'C20 H24 N3 O5 P'
_chemical_formula_weight         417.39

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8977(11)
_cell_length_b                   12.5369(14)
_cell_length_c                   19.514(2)
_cell_angle_alpha                90.816(4)
_cell_angle_beta                 94.235(4)
_cell_angle_gamma                103.384(4)
_cell_volume                     2110.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9170
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.73

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.166
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6212
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            98599
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.094
_diffrn_reflns_theta_max         28.012
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10141
_reflns_number_gt                8283
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0942P)²+8.1397P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10141
_refine_ls_number_parameters     538
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0823
_refine_ls_wR_factor_ref         0.2412
_refine_ls_wR_factor_gt          0.2225
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_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
C1 C 0.2934(5) 0.9603(3) -0.0235(2) 0.0281(8) Uani 1 1 d . . . . .
C2 C 0.3686(5) 0.9654(3) -0.0839(2) 0.0307(9) Uani 1 1 d . . . . .
H2 H 0.4182 0.9090 -0.0957 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3710(5) 1.0534(4) -0.1269(3) 0.0340(10) Uani 1 1 d . . . . .
H3 H 0.4209 1.0563 -0.1685 0.041 Uiso 1 1 calc R U . . .
C4 C 0.3016(6) 1.1360(4) -0.1097(3) 0.0372(10) Uani 1 1 d . . . . .
H4 H 0.3059 1.1966 -0.1387 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2256(6) 1.1312(4) -0.0503(3) 0.0417(11) Uani 1 1 d . . . . .
H5 H 0.1761 1.1879 -0.0391 0.050 Uiso 1 1 calc R U . . .
C6 C 0.2208(6) 1.0443(4) -0.0067(3) 0.0370(10) Uani 1 1 d . . . . .
H6 H 0.1689 1.0417 0.0343 0.044 Uiso 1 1 calc R U . . .
C7 C 0.2932(5) 0.8714(3) 0.0241(2) 0.0267(8) Uani 1 1 d . . . . .
C8 C 0.3436(5) 0.7236(3) 0.0612(2) 0.0247(8) Uani 1 1 d . . . . .
C9 C 0.3750(5) 0.5629(3) 0.1195(2) 0.0239(8) Uani 1 1 d . . . . .
H9 H 0.3750 0.6097 0.1614 0.029 Uiso 1 1 calc R U . . .
C10 C 0.2225(5) 0.4768(3) 0.1126(2) 0.0266(8) Uani 1 1 d . . . . .
C11 C 0.1548(5) 0.4301(4) 0.0496(2) 0.0313(9) Uani 1 1 d . . . . .
H11 H 0.2012 0.4552 0.0087 0.038 Uiso 1 1 calc R U . . .
C12 C 0.0199(6) 0.3473(4) 0.0455(3) 0.0389(10) Uani 1 1 d . . . . .
H12 H -0.0258 0.3158 0.0021 0.047 Uiso 1 1 calc R U . . .
C13 C -0.0470(6) 0.3111(4) 0.1053(3) 0.0414(11) Uani 1 1 d . . . . .
H13 H -0.1385 0.2538 0.1028 0.050 Uiso 1 1 calc R U . . .
C14 C 0.0183(5) 0.3578(4) 0.1692(3) 0.0355(10) Uani 1 1 d . . . . .
H14 H -0.0283 0.3325 0.2100 0.043 Uiso 1 1 calc R U . . .
C15 C 0.1525(5) 0.4420(4) 0.1727(2) 0.0288(8) Uani 1 1 d . . . . .
C16 C 0.1615(6) 0.4567(5) 0.2949(3) 0.0418(11) Uani 1 1 d . . . . .
H16A H 0.0554 0.4665 0.2954 0.063 Uiso 1 1 calc R U . . .
H16B H 0.2260 0.4986 0.3336 0.063 Uiso 1 1 calc R U . . .
H16C H 0.1607 0.3788 0.2989 0.063 Uiso 1 1 calc R U . . .
C17 C 0.8032(6) 0.5698(4) 0.2075(3) 0.0410(11) Uani 1 1 d . . . . .
H17A H 0.8029 0.4907 0.2069 0.049 Uiso 1 1 calc R U . . .
H17B H 0.8267 0.5983 0.2556 0.049 Uiso 1 1 calc R U . . .
C18 C 0.9245(6) 0.6288(5) 0.1645(4) 0.0508(14) Uani 1 1 d . . . . .
H18A H 0.9131 0.5914 0.1193 0.076 Uiso 1 1 calc R U . . .
H18B H 1.0271 0.6299 0.1869 0.076 Uiso 1 1 calc R U . . .
H18C H 0.9135 0.7043 0.1588 0.076 Uiso 1 1 calc R U . . .
C19 C 0.4285(7) 0.2847(4) 0.1475(3) 0.0431(12) Uani 1 1 d . . . . .
H19A H 0.3245 0.2786 0.1237 0.052 Uiso 1 1 calc R U . . .
H19B H 0.4988 0.2701 0.1133 0.052 Uiso 1 1 calc R U . . .
C20 C 0.4197(9) 0.2056(5) 0.2020(3) 0.0586(16) Uani 1 1 d . . . . .
H20A H 0.5239 0.2097 0.2237 0.088 Uiso 1 1 calc R U . . .
H20B H 0.3763 0.1315 0.1824 0.088 Uiso 1 1 calc R U . . .
H20C H 0.3532 0.2224 0.2364 0.088 Uiso 1 1 calc R U . . .
C21 C 0.3048(5) 0.4593(3) 0.5373(2) 0.0284(8) Uani 1 1 d . . . . .
C22 C 0.4102(6) 0.4710(4) 0.5949(2) 0.0324(9) Uani 1 1 d . . . . .
H22 H 0.4702 0.4181 0.6025 0.039 Uiso 1 1 calc R U . . .
C23 C 0.4290(6) 0.5588(4) 0.6412(3) 0.0359(10) Uani 1 1 d . . . . .
H23 H 0.5015 0.5661 0.6802 0.043 Uiso 1 1 calc R U . . .
C24 C 0.3407(7) 0.6360(4) 0.6300(3) 0.0488(13) Uani 1 1 d . . . . .
H24 H 0.3506 0.6953 0.6621 0.059 Uiso 1 1 calc R U . . .
C25 C 0.2394(9) 0.6264(5) 0.5726(4) 0.068(2) Uani 1 1 d . . . . .
H25 H 0.1830 0.6813 0.5642 0.081 Uiso 1 1 calc R U . . .
C26 C 0.2177(7) 0.5375(5) 0.5263(3) 0.0489(14) Uani 1 1 d . . . . .
H26 H 0.1442 0.5303 0.4877 0.059 Uiso 1 1 calc R U . . .
C27 C 0.2839(5) 0.3675(3) 0.4885(2) 0.0265(8) Uani 1 1 d . . . . .
C28 C 0.3231(5) 0.2199(3) 0.4458(2) 0.0260(8) Uani 1 1 d . . . . .
C29 C 0.3472(5) 0.0629(3) 0.3800(2) 0.0275(8) Uani 1 1 d . . . . .
H29 H 0.3354 0.1091 0.3395 0.033 Uiso 1 1 calc R U . . .
C30 C 0.1981(5) -0.0255(4) 0.3823(2) 0.0307(9) Uani 1 1 d . . . . .
C31 C 0.1595(6) -0.0779(4) 0.4423(3) 0.0398(11) Uani 1 1 d . . . . .
H31 H 0.2232 -0.0555 0.4836 0.048 Uiso 1 1 calc R U . . .
C32 C 0.0277(7) -0.1639(5) 0.4431(3) 0.0537(15) Uani 1 1 d . . . . .
H32 H 0.0002 -0.1988 0.4848 0.064 Uiso 1 1 calc R U . . .
C33 C -0.0612(6) -0.1968(5) 0.3828(3) 0.0507(14) Uani 1 1 d . . . . .
H33 H -0.1494 -0.2563 0.3831 0.061 Uiso 1 1 calc R U . . .
C34 C -0.0269(6) -0.1464(4) 0.3218(3) 0.0417(11) Uani 1 1 d . . . . .
H34 H -0.0902 -0.1709 0.2807 0.050 Uiso 1 1 calc R U . . .
C35 C 0.1030(5) -0.0585(4) 0.3214(2) 0.0340(9) Uani 1 1 d . . . . .
C36 C 0.0520(6) -0.0293(5) 0.2019(3) 0.0459(12) Uani 1 1 d . . . . .
H36A H 0.0450 -0.1064 0.1895 0.069 Uiso 1 1 calc R U . . .
H36B H 0.0980 0.0172 0.1654 0.069 Uiso 1 1 calc R U . . .
H36C H -0.0519 -0.0185 0.2078 0.069 Uiso 1 1 calc R U . . .
C37 C 0.7938(6) 0.0774(5) 0.3441(3) 0.0474(14) Uani 1 1 d . . . . .
H37A H 0.7885 0.0020 0.3266 0.057 Uiso 1 1 calc R U . . .
H37B H 0.8495 0.0871 0.3905 0.057 Uiso 1 1 calc R U . . .
C38 C 0.8766(6) 0.1579(4) 0.2975(3) 0.0420(11) Uani 1 1 d . . . . .
H38A H 0.8227 0.1461 0.2514 0.063 Uiso 1 1 calc R U . . .
H38B H 0.9827 0.1490 0.2955 0.063 Uiso 1 1 calc R U . . .
H38C H 0.8793 0.2323 0.3146 0.063 Uiso 1 1 calc R U . . .
C39 C 0.3857(6) -0.1902(4) 0.2954(3) 0.0430(11) Uani 1 1 d . . . . .
H39A H 0.3082 -0.2077 0.2553 0.052 Uiso 1 1 calc R U . . .
H39B H 0.3317 -0.2102 0.3375 0.052 Uiso 1 1 calc R U . . .
C40 C 0.5064(7) -0.2537(4) 0.2893(3) 0.0464(12) Uani 1 1 d . . . . .
H40A H 0.5590 -0.2339 0.2474 0.070 Uiso 1 1 calc R U . . .
H40B H 0.4576 -0.3324 0.2873 0.070 Uiso 1 1 calc R U . . .
H40C H 0.5821 -0.2367 0.3294 0.070 Uiso 1 1 calc R U . . .
N1 N 0.2401(5) 0.8588(3) 0.0831(2) 0.0323(8) Uani 1 1 d . . . . .
N2 N 0.2713(4) 0.7602(3) 0.1089(2) 0.0304(8) Uani 1 1 d . . . . .
N3 N 0.4042(4) 0.6350(3) 0.0617(2) 0.0252(7) Uani 1 1 d . . . . .
N4 N 0.1960(5) 0.3462(3) 0.4326(2) 0.0307(8) Uani 1 1 d . . . . .
N5 N 0.2199(4) 0.2475(3) 0.40369(19) 0.0296(8) Uani 1 1 d . . . . .
N6 N 0.3915(4) 0.1351(3) 0.4408(2) 0.0284(7) Uani 1 1 d . . . . .
O1 O 0.3625(3) 0.7883(2) 0.00540(15) 0.0246(6) Uani 1 1 d . . . . .
O2 O 0.2228(4) 0.4948(3) 0.23228(16) 0.0338(7) Uani 1 1 d . . . . .
O3 O 0.5963(4) 0.4674(3) 0.06768(16) 0.0332(7) Uani 1 1 d . . . . .
O4 O 0.6505(4) 0.5837(3) 0.18187(18) 0.0340(7) Uani 1 1 d . . . . .
O5 O 0.4881(4) 0.3966(3) 0.17913(16) 0.0318(7) Uani 1 1 d . . . . .
O6 O 0.3699(3) 0.2900(2) 0.50153(15) 0.0264(6) Uani 1 1 d . . . . .
O7 O 0.1470(4) -0.0005(3) 0.26494(17) 0.0360(7) Uani 1 1 d . . . . .
O8 O 0.5422(4) -0.0659(3) 0.42664(17) 0.0357(7) Uani 1 1 d . . . . .
O9 O 0.6380(4) 0.0945(3) 0.34777(19) 0.0361(7) Uani 1 1 d . . . . .
O10 O 0.4592(4) -0.0725(3) 0.29819(17) 0.0343(7) Uani 1 1 d . . . . .
P1 P 0.53807(12) 0.49751(9) 0.13207(6) 0.0252(2) Uani 1 1 d . . . . .
P2 P 0.50462(13) -0.00316(8) 0.36752(6) 0.0261(2) Uani 1 1 d . . . . .
H3N H 0.407(7) 0.611(5) 0.023(3) 0.049(18) Uiso 1 1 d . . . . .
H6N H 0.426(7) 0.121(5) 0.480(3) 0.045(16) Uiso 1 1 d . . . . .


_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
C1 C2 1.392(6) . ?
C1 C6 1.404(6) . ?
C1 C7 1.461(6) . ?
C2 C3 1.394(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N1 1.275(6) . ?
C7 O1 1.385(5) . ?
C8 N2 1.304(5) . ?
C8 N3 1.341(5) . ?
C8 O1 1.365(5) . ?
C9 N3 1.457(5) . ?
C9 C10 1.521(6) . ?
C9 P1 1.828(4) . ?
C9 H9 1.0000 . ?
C10 C11 1.387(6) . ?
C10 C15 1.396(6) . ?
C11 C12 1.390(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(6) . ?
C14 H14 0.9500 . ?
C15 O2 1.364(5) . ?
C16 O2 1.420(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 O4 1.463(6) . ?
C17 C18 1.483(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.459(8) . ?
C19 O5 1.488(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.392(6) . ?
C21 C26 1.394(6) . ?
C21 C27 1.453(6) . ?
C22 C23 1.385(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 N4 1.281(6) . ?
C27 O6 1.384(5) . ?
C28 N5 1.297(5) . ?
C28 N6 1.347(5) . ?
C28 O6 1.365(5) . ?
C29 N6 1.454(5) . ?
C29 C30 1.523(6) . ?
C29 P2 1.814(4) . ?
C29 H29 1.0000 . ?
C30 C31 1.377(7) . ?
C30 C35 1.405(7) . ?
C31 C32 1.398(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.371(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.401(7) . ?
C34 H34 0.9500 . ?
C35 O7 1.361(6) . ?
C36 O7 1.431(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 O9 1.458(6) . ?
C37 C38 1.473(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 O10 1.467(6) . ?
C39 C40 1.488(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N1 N2 1.419(5) . ?
N3 H3N 0.81(6) . ?
N4 N5 1.419(5) . ?
N6 H6N 0.85(6) . ?
O3 P1 1.471(3) . ?
O4 P1 1.562(3) . ?
O5 P1 1.573(3) . ?
O8 P2 1.467(3) . ?
O9 P2 1.569(3) . ?
O10 P2 1.572(3) . ?

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
C2 C1 C6 119.5(4) . . ?
C2 C1 C7 121.4(4) . . ?
C6 C1 C7 119.1(4) . . ?
C1 C2 C3 119.8(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.6(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.5(5) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
N1 C7 O1 112.9(3) . . ?
N1 C7 C1 129.3(4) . . ?
O1 C7 C1 117.8(4) . . ?
N2 C8 N3 128.6(4) . . ?
N2 C8 O1 113.6(3) . . ?
N3 C8 O1 117.8(4) . . ?
N3 C9 C10 115.5(3) . . ?
N3 C9 P1 107.4(3) . . ?
C10 C9 P1 110.4(3) . . ?
N3 C9 H9 107.7 . . ?
C10 C9 H9 107.7 . . ?
P1 C9 H9 107.7 . . ?
C11 C10 C15 119.7(4) . . ?
C11 C10 C9 122.4(4) . . ?
C15 C10 C9 117.9(4) . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 119.3(5) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 120.7(5) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 119.6(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
O2 C15 C14 124.0(4) . . ?
O2 C15 C10 116.1(4) . . ?
C14 C15 C10 119.8(4) . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 C18 110.7(4) . . ?
O4 C17 H17A 109.5 . . ?
C18 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 O5 108.2(5) . . ?
C20 C19 H19A 110.1 . . ?
O5 C19 H19A 110.1 . . ?
C20 C19 H19B 110.1 . . ?
O5 C19 H19B 110.1 . . ?
H19A C19 H19B 108.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 119.2(4) . . ?
C22 C21 C27 121.5(4) . . ?
C26 C21 C27 119.3(4) . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 119.4(5) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 119.9(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 121.1(5) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C21 119.3(5) . . ?
C25 C26 H26 120.3 . . ?
C21 C26 H26 120.3 . . ?
N4 C27 O6 112.7(4) . . ?
N4 C27 C21 129.3(4) . . ?
O6 C27 C21 118.0(4) . . ?
N5 C28 N6 129.1(4) . . ?
N5 C28 O6 113.8(4) . . ?
N6 C28 O6 117.1(4) . . ?
N6 C29 C30 115.7(4) . . ?
N6 C29 P2 107.7(3) . . ?
C30 C29 P2 108.5(3) . . ?
N6 C29 H29 108.2 . . ?
C30 C29 H29 108.2 . . ?
P2 C29 H29 108.2 . . ?
C31 C30 C35 119.4(4) . . ?
C31 C30 C29 121.0(4) . . ?
C35 C30 C29 119.4(4) . . ?
C30 C31 C32 120.8(5) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 118.9(5) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C32 C33 C34 122.1(5) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
C33 C34 C35 118.9(5) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
O7 C35 C34 124.5(5) . . ?
O7 C35 C30 115.7(4) . . ?
C34 C35 C30 119.8(5) . . ?
O7 C36 H36A 109.5 . . ?
O7 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O7 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O9 C37 C38 108.4(4) . . ?
O9 C37 H37A 110.0 . . ?
C38 C37 H37A 110.0 . . ?
O9 C37 H37B 110.0 . . ?
C38 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O10 C39 C40 109.3(4) . . ?
O10 C39 H39A 109.8 . . ?
C40 C39 H39A 109.8 . . ?
O10 C39 H39B 109.8 . . ?
C40 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C7 N1 N2 107.1(3) . . ?
C8 N2 N1 104.9(3) . . ?
C8 N3 C9 117.2(3) . . ?
C8 N3 H3N 112(5) . . ?
C9 N3 H3N 121(5) . . ?
C27 N4 N5 106.9(3) . . ?
C28 N5 N4 105.0(3) . . ?
C28 N6 C29 117.3(4) . . ?
C28 N6 H6N 110(4) . . ?
C29 N6 H6N 129(4) . . ?
C8 O1 C7 101.5(3) . . ?
C15 O2 C16 117.8(4) . . ?
C17 O4 P1 122.2(3) . . ?
C19 O5 P1 119.9(3) . . ?
C28 O6 C27 101.5(3) . . ?
C35 O7 C36 117.9(4) . . ?
C37 O9 P2 119.4(3) . . ?
C39 O10 P2 123.0(3) . . ?
O3 P1 O4 117.8(2) . . ?
O3 P1 O5 112.59(18) . . ?
O4 P1 O5 102.87(18) . . ?
O3 P1 C9 113.93(19) . . ?
O4 P1 C9 100.43(18) . . ?
O5 P1 C9 107.84(18) . . ?
O8 P2 O9 115.9(2) . . ?
O8 P2 O10 114.35(19) . . ?
O9 P2 O10 102.72(19) . . ?
O8 P2 C29 113.3(2) . . ?
O9 P2 C29 102.87(18) . . ?
O10 P2 C29 106.36(19) . . ?

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
C6 C1 C2 C3 -0.1(7) . . . . ?
C7 C1 C2 C3 -177.8(4) . . . . ?
C1 C2 C3 C4 1.0(7) . . . . ?
C2 C3 C4 C5 -1.5(7) . . . . ?
C3 C4 C5 C6 1.2(8) . . . . ?
C4 C5 C6 C1 -0.4(8) . . . . ?
C2 C1 C6 C5 -0.2(7) . . . . ?
C7 C1 C6 C5 177.5(4) . . . . ?
C2 C1 C7 N1 174.5(5) . . . . ?
C6 C1 C7 N1 -3.1(7) . . . . ?
C2 C1 C7 O1 -3.8(6) . . . . ?
C6 C1 C7 O1 178.5(4) . . . . ?
N3 C9 C10 C11 31.8(6) . . . . ?
P1 C9 C10 C11 -90.3(4) . . . . ?
N3 C9 C10 C15 -150.3(4) . . . . ?
P1 C9 C10 C15 87.6(4) . . . . ?
C15 C10 C11 C12 -1.5(7) . . . . ?
C9 C10 C11 C12 176.4(4) . . . . ?
C10 C11 C12 C13 -0.1(7) . . . . ?
C11 C12 C13 C14 0.8(8) . . . . ?
C12 C13 C14 C15 0.1(8) . . . . ?
C13 C14 C15 O2 178.2(4) . . . . ?
C13 C14 C15 C10 -1.7(7) . . . . ?
C11 C10 C15 O2 -177.5(4) . . . . ?
C9 C10 C15 O2 4.5(5) . . . . ?
C11 C10 C15 C14 2.4(6) . . . . ?
C9 C10 C15 C14 -175.6(4) . . . . ?
C26 C21 C22 C23 0.3(7) . . . . ?
C27 C21 C22 C23 -179.9(4) . . . . ?
C21 C22 C23 C24 0.2(8) . . . . ?
C22 C23 C24 C25 -1.8(9) . . . . ?
C23 C24 C25 C26 2.9(12) . . . . ?
C24 C25 C26 C21 -2.4(12) . . . . ?
C22 C21 C26 C25 0.8(9) . . . . ?
C27 C21 C26 C25 -179.0(6) . . . . ?
C22 C21 C27 N4 -177.9(5) . . . . ?
C26 C21 C27 N4 1.9(7) . . . . ?
C22 C21 C27 O6 1.4(6) . . . . ?
C26 C21 C27 O6 -178.8(4) . . . . ?
N6 C29 C30 C31 -37.4(6) . . . . ?
P2 C29 C30 C31 83.8(5) . . . . ?
N6 C29 C30 C35 146.4(4) . . . . ?
P2 C29 C30 C35 -92.4(4) . . . . ?
C35 C30 C31 C32 0.4(8) . . . . ?
C29 C30 C31 C32 -175.8(5) . . . . ?
C30 C31 C32 C33 1.4(9) . . . . ?
C31 C32 C33 C34 -1.5(10) . . . . ?
C32 C33 C34 C35 -0.1(9) . . . . ?
C33 C34 C35 O7 -178.4(5) . . . . ?
C33 C34 C35 C30 1.9(7) . . . . ?
C31 C30 C35 O7 178.3(4) . . . . ?
C29 C30 C35 O7 -5.4(6) . . . . ?
C31 C30 C35 C34 -2.0(7) . . . . ?
C29 C30 C35 C34 174.3(4) . . . . ?
O1 C7 N1 N2 -0.4(5) . . . . ?
C1 C7 N1 N2 -178.9(4) . . . . ?
N3 C8 N2 N1 176.9(4) . . . . ?
O1 C8 N2 N1 -0.6(5) . . . . ?
C7 N1 N2 C8 0.6(5) . . . . ?
N2 C8 N3 C9 6.3(7) . . . . ?
O1 C8 N3 C9 -176.2(3) . . . . ?
C10 C9 N3 C8 84.9(5) . . . . ?
P1 C9 N3 C8 -151.4(3) . . . . ?
O6 C27 N4 N5 0.1(5) . . . . ?
C21 C27 N4 N5 179.4(4) . . . . ?
N6 C28 N5 N4 -176.8(4) . . . . ?
O6 C28 N5 N4 1.0(5) . . . . ?
C27 N4 N5 C28 -0.6(5) . . . . ?
N5 C28 N6 C29 0.5(7) . . . . ?
O6 C28 N6 C29 -177.3(3) . . . . ?
C30 C29 N6 C28 -82.1(5) . . . . ?
P2 C29 N6 C28 156.3(3) . . . . ?
N2 C8 O1 C7 0.4(4) . . . . ?
N3 C8 O1 C7 -177.5(4) . . . . ?
N1 C7 O1 C8 0.1(5) . . . . ?
C1 C7 O1 C8 178.7(4) . . . . ?
C14 C15 O2 C16 4.4(6) . . . . ?
C10 C15 O2 C16 -175.7(4) . . . . ?
C18 C17 O4 P1 95.5(5) . . . . ?
C20 C19 O5 P1 169.1(4) . . . . ?
N5 C28 O6 C27 -0.9(5) . . . . ?
N6 C28 O6 C27 177.2(4) . . . . ?
N4 C27 O6 C28 0.5(5) . . . . ?
C21 C27 O6 C28 -179.0(4) . . . . ?
C34 C35 O7 C36 1.7(7) . . . . ?
C30 C35 O7 C36 -178.6(4) . . . . ?
C38 C37 O9 P2 155.4(4) . . . . ?
C40 C39 O10 P2 -97.0(5) . . . . ?
C17 O4 P1 O3 -55.0(4) . . . . ?
C17 O4 P1 O5 69.5(4) . . . . ?
C17 O4 P1 C9 -179.3(4) . . . . ?
C19 O5 P1 O3 -30.0(4) . . . . ?
C19 O5 P1 O4 -157.8(3) . . . . ?
C19 O5 P1 C9 96.6(4) . . . . ?
N3 C9 P1 O3 -38.6(3) . . . . ?
C10 C9 P1 O3 88.2(3) . . . . ?
N3 C9 P1 O4 88.4(3) . . . . ?
C10 C9 P1 O4 -144.8(3) . . . . ?
N3 C9 P1 O5 -164.3(3) . . . . ?
C10 C9 P1 O5 -37.6(3) . . . . ?
C37 O9 P2 O8 46.1(5) . . . . ?
C37 O9 P2 O10 -79.3(4) . . . . ?
C37 O9 P2 C29 170.3(4) . . . . ?
C39 O10 P2 O8 29.1(4) . . . . ?
C39 O10 P2 O9 155.5(4) . . . . ?
C39 O10 P2 C29 -96.8(4) . . . . ?
N6 C29 P2 O8 58.2(3) . . . . ?
C30 C29 P2 O8 -67.8(4) . . . . ?
N6 C29 P2 O9 -67.7(3) . . . . ?
C30 C29 P2 O9 166.3(3) . . . . ?
N6 C29 P2 O10 -175.3(3) . . . . ?
C30 C29 P2 O10 58.7(3) . . . . ?

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
N3 H3N O3 0.81(6) 2.01(7) 2.815(5) 173(6) 2_665
N6 H6N O8 0.85(6) 1.97(6) 2.804(5) 167(6) 2_656

_refine_diff_density_max         0.677
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_dsds210302
_database_code_depnum_ccdc_archive 'CCDC 2076186'
loop_
_audit_author_name
_audit_author_address
'service uds'
;uds
France
;
_audit_update_record             
;
2021-05-18 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H38 Cl2 N3 O5 P Ru'
_chemical_formula_sum            'C30 H38 Cl2 N3 O5 P Ru'
_chemical_formula_weight         723.57

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'
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/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                   11.2342(6)
_cell_length_b                   17.0441(10)
_cell_length_c                   16.4074(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.713(2)
_cell_angle_gamma                90
_cell_volume                     3138.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9413
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.91

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.764
_shelx_estimated_absorpt_T_min   0.875
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7172
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            99843
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.150
_diffrn_reflns_theta_max         27.932
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7519
_reflns_number_gt                6696
_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.

Methyl groups C9 and C10 are disordered over two positions with
 a 0.6/0.4 ratio. The ethyl group C27 and C28 is also disordered
 over two positions with a 0.6/0.4 ratio.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0252P)²+8.1733P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7519
_refine_ls_number_parameters     392
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.0948
_refine_ls_wR_factor_gt          0.0904
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.081
_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
C1 C 0.7131(3) 0.46482(18) 0.12071(18) 0.0289(6) Uani 1 1 d . . . . .
C2 C 0.7504(3) 0.5052(2) 0.19223(18) 0.0325(6) Uani 1 1 d . . . . .
H2 H 0.7798 0.4766 0.2386 0.039 Uiso 1 1 calc R U . . .
C3 C 0.7443(3) 0.5882(2) 0.1957(2) 0.0354(7) Uani 1 1 d . . . . .
H3 H 0.7704 0.6143 0.2445 0.042 Uiso 1 1 calc R U . . .
C4 C 0.7004(3) 0.63290(18) 0.1283(2) 0.0341(7) Uani 1 1 d . . . . .
C5 C 0.6622(3) 0.59118(18) 0.05634(18) 0.0296(6) Uani 1 1 d . . . . .
H5 H 0.6315 0.6198 0.0103 0.036 Uiso 1 1 calc R U . . .
C6 C 0.6686(3) 0.50933(18) 0.05169(17) 0.0272(6) Uani 1 1 d . . . . .
H6 H 0.6434 0.4832 0.0027 0.033 Uiso 1 1 calc R U . . .
C7 C 0.7147(3) 0.37698(19) 0.1164(2) 0.0399(7) Uani 1 1 d . . . . .
H7A H 0.7964 0.3589 0.1096 0.060 Uiso 1 1 calc R U . . .
H7B H 0.6635 0.3594 0.0700 0.060 Uiso 1 1 calc R U . . .
H7C H 0.6853 0.3552 0.1670 0.060 Uiso 1 1 calc R U . . .
C8 C 0.6884(3) 0.7212(2) 0.1297(3) 0.0537(11) Uani 1 1 d D . . . .
H8 H 0.6058 0.7350 0.1092 0.064 Uiso 1 1 calc R U . A 1
C9 C 0.7110(7) 0.7599(4) 0.2032(5) 0.0528(10) Uani 0.6 1 d . . P B 1
H9A H 0.6548 0.7418 0.2431 0.079 Uiso 0.6 1 calc R U P B 1
H9B H 0.7015 0.8165 0.1950 0.079 Uiso 0.6 1 calc R U P B 1
H9C H 0.7927 0.7486 0.2236 0.079 Uiso 0.6 1 calc R U P B 1
C10 C 0.7836(6) 0.7534(4) 0.0615(5) 0.0528(10) Uani 0.6 1 d . . P B 1
H10A H 0.7743 0.8102 0.0545 0.079 Uiso 0.6 1 calc R U P B 1
H10B H 0.7667 0.7271 0.0091 0.079 Uiso 0.6 1 calc R U P B 1
H10C H 0.8655 0.7417 0.0810 0.079 Uiso 0.6 1 calc R U P B 1
C9B C 0.6433(10) 0.7460(6) 0.2243(6) 0.0528(10) Uani 0.4 1 d D . P B 2
H9B1 H 0.7070 0.7340 0.2653 0.079 Uiso 0.4 1 calc R U P B 2
H9B2 H 0.5718 0.7158 0.2362 0.079 Uiso 0.4 1 calc R U P B 2
H9B3 H 0.6250 0.8022 0.2257 0.079 Uiso 0.4 1 calc R U P B 2
C10B C 0.7955(9) 0.7600(6) 0.1228(7) 0.0528(10) Uani 0.4 1 d . . P B 2
H10D H 0.8512 0.7440 0.1675 0.079 Uiso 0.4 1 calc R U P B 2
H10E H 0.7822 0.8167 0.1254 0.079 Uiso 0.4 1 calc R U P B 2
H10F H 0.8290 0.7467 0.0704 0.079 Uiso 0.4 1 calc R U P B 2
C11 C 0.4031(3) 0.55288(18) 0.30751(18) 0.0316(6) Uani 1 1 d . . . . .
C12 C 0.5209(3) 0.59651(18) 0.40281(18) 0.0329(7) Uani 1 1 d . . . . .
C13 C 0.5562(3) 0.62272(19) 0.48563(18) 0.0361(7) Uani 1 1 d . . . . .
C14 C 0.6567(4) 0.6701(2) 0.4977(2) 0.0495(9) Uani 1 1 d . . . . .
H14 H 0.7008 0.6863 0.4527 0.059 Uiso 1 1 calc R U . . .
C15 C 0.6916(4) 0.6936(3) 0.5769(3) 0.0594(12) Uani 1 1 d . . . . .
H15 H 0.7600 0.7257 0.5861 0.071 Uiso 1 1 calc R U . . .
C16 C 0.6262(4) 0.6699(3) 0.6421(2) 0.0574(12) Uani 1 1 d . . . . .
H16 H 0.6503 0.6858 0.6959 0.069 Uiso 1 1 calc R U . . .
C17 C 0.5268(4) 0.6235(2) 0.6297(2) 0.0468(9) Uani 1 1 d . . . . .
H17 H 0.4826 0.6077 0.6749 0.056 Uiso 1 1 calc R U . . .
C18 C 0.4907(3) 0.5997(2) 0.55101(19) 0.0387(8) Uani 1 1 d . . . . .
H18 H 0.4217 0.5679 0.5423 0.046 Uiso 1 1 calc R U . . .
C19 C 0.1972(3) 0.5069(2) 0.31732(19) 0.0369(7) Uani 1 1 d . . . . .
H19 H 0.2250 0.4689 0.3606 0.044 Uiso 1 1 calc R U . . .
C20 C 0.1402(3) 0.5750(2) 0.3600(2) 0.0396(7) Uani 1 1 d . . . . .
C21 C 0.0976(4) 0.6409(2) 0.3170(3) 0.0542(10) Uani 1 1 d . . . . .
H21 H 0.1089 0.6450 0.2601 0.065 Uiso 1 1 calc R U . . .
C22 C 0.0398(4) 0.6997(3) 0.3563(3) 0.0643(12) Uani 1 1 d . . . . .
H22 H 0.0118 0.7442 0.3262 0.077 Uiso 1 1 calc R U . . .
C23 C 0.0219(4) 0.6953(3) 0.4383(3) 0.0639(13) Uani 1 1 d . . . . .
H23 H -0.0192 0.7362 0.4644 0.077 Uiso 1 1 calc R U . . .
C24 C 0.0643(4) 0.6300(2) 0.4838(2) 0.0510(10) Uani 1 1 d . . . . .
H24 H 0.0522 0.6262 0.5406 0.061 Uiso 1 1 calc R U . . .
C25 C 0.1240(3) 0.5718(2) 0.4435(2) 0.0419(8) Uani 1 1 d . . . . .
C26 C 0.1649(4) 0.5034(3) 0.5692(2) 0.0495(9) Uani 1 1 d . . . . .
H26A H 0.2087 0.5480 0.5937 0.074 Uiso 1 1 calc R U . . .
H26B H 0.2006 0.4543 0.5896 0.074 Uiso 1 1 calc R U . . .
H26C H 0.0815 0.5059 0.5840 0.074 Uiso 1 1 calc R U . . .
C27 C 0.1123(9) 0.3418(4) 0.1532(5) 0.0663(13) Uani 0.6 1 d . . P C 1
H27A H 0.1349 0.3591 0.0984 0.080 Uiso 0.6 1 calc R U P C 1
H27B H 0.0244 0.3429 0.1549 0.080 Uiso 0.6 1 calc R U P C 1
C28 C 0.1575(9) 0.2629(4) 0.1706(5) 0.0663(13) Uani 0.6 1 d . . P C 1
H28A H 0.2434 0.2614 0.1625 0.099 Uiso 0.6 1 calc R U P C 1
H28B H 0.1168 0.2253 0.1337 0.099 Uiso 0.6 1 calc R U P C 1
H28C H 0.1428 0.2491 0.2272 0.099 Uiso 0.6 1 calc R U P C 1
C27B C 0.1143(14) 0.3032(7) 0.1880(8) 0.0663(13) Uani 0.4 1 d . . P C 2
H27C H 0.1497 0.2624 0.2246 0.080 Uiso 0.4 1 calc R U P C 2
H27D H 0.0265 0.3010 0.1901 0.080 Uiso 0.4 1 calc R U P C 2
C28B C 0.1508(13) 0.2922(6) 0.1052(7) 0.0663(13) Uani 0.4 1 d . . P C 2
H28D H 0.1175 0.3343 0.0705 0.099 Uiso 0.4 1 calc R U P C 2
H28E H 0.1217 0.2415 0.0846 0.099 Uiso 0.4 1 calc R U P C 2
H28F H 0.2380 0.2935 0.1046 0.099 Uiso 0.4 1 calc R U P C 2
C29 C 0.1081(3) 0.5380(3) 0.1216(3) 0.0641(13) Uani 1 1 d . . . . .
H29A H 0.1390 0.4928 0.0911 0.077 Uiso 1 1 calc R U . . .
H29B H 0.1771 0.5675 0.1456 0.077 Uiso 1 1 calc R U . . .
C30 C 0.0339(5) 0.5918(4) 0.0625(3) 0.0765(15) Uani 1 1 d . . . . .
H30A H -0.0366 0.5633 0.0411 0.115 Uiso 1 1 calc R U . . .
H30B H 0.0825 0.6075 0.0172 0.115 Uiso 1 1 calc R U . . .
H30C H 0.0089 0.6386 0.0919 0.115 Uiso 1 1 calc R U . . .
N1 N 0.5082(2) 0.56174(15) 0.27674(14) 0.0301(5) Uani 1 1 d . . . . .
N2 N 0.5850(2) 0.59020(16) 0.34051(15) 0.0332(6) Uani 1 1 d . . . . .
N3 N 0.3014(2) 0.52788(18) 0.27139(16) 0.0357(6) Uani 1 1 d . . . . .
O1 O 0.40468(19) 0.57359(13) 0.38696(12) 0.0320(5) Uani 1 1 d . . . . .
O2 O 0.1707(2) 0.50648(16) 0.48263(15) 0.0462(6) Uani 1 1 d . . . . .
O3 O -0.0151(2) 0.42690(19) 0.29701(17) 0.0557(7) Uani 1 1 d . . . . .
O4 O 0.1650(2) 0.39168(16) 0.21472(15) 0.0435(6) Uani 1 1 d . . . . .
O5 O 0.0389(3) 0.51158(19) 0.18248(17) 0.0576(7) Uani 1 1 d . . . . .
P1 P 0.08631(8) 0.45626(6) 0.25194(5) 0.0415(2) Uani 1 1 d . . . . .
Cl1 Cl 0.40405(7) 0.62873(4) 0.11572(4) 0.03227(16) Uani 1 1 d . . . . .
Cl2 Cl 0.43764(6) 0.43123(4) 0.14749(4) 0.02848(14) Uani 1 1 d . . . . .
Ru1 Ru 0.56999(2) 0.54388(2) 0.15771(2) 0.02435(7) Uani 1 1 d . . . . .
H3N H 0.311(3) 0.505(2) 0.230(2) 0.037(10) Uiso 1 1 d . . . . .


_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
C1 C2 1.407(4) . ?
C1 C6 1.433(4) . ?
C1 C7 1.499(4) . ?
C1 Ru1 2.205(3) . ?
C2 C3 1.418(5) . ?
C2 Ru1 2.180(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.412(4) . ?
C3 Ru1 2.163(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.427(4) . ?
C4 C8 1.512(5) . ?
C4 Ru1 2.179(3) . ?
C5 C6 1.399(4) . ?
C5 Ru1 2.157(3) . ?
C5 H5 0.9500 . ?
C6 Ru1 2.187(3) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10B 1.381(10) . ?
C8 C9 1.387(8) . ?
C8 C10 1.677(8) . ?
C8 C9B 1.708(10) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9B H9B1 0.9800 . ?
C9B H9B2 0.9800 . ?
C9B H9B3 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11 N1 1.315(4) . ?
C11 N3 1.332(4) . ?
C11 O1 1.350(3) . ?
C12 N2 1.282(4) . ?
C12 O1 1.376(4) . ?
C12 C13 1.467(4) . ?
C13 C18 1.386(5) . ?
C13 C14 1.395(5) . ?
C14 C15 1.398(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 N3 1.466(4) . ?
C19 C20 1.514(4) . ?
C19 P1 1.822(3) . ?
C19 H19 1.0000 . ?
C20 C25 1.392(5) . ?
C20 C21 1.398(5) . ?
C21 C22 1.371(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.372(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.410(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(5) . ?
C24 H24 0.9500 . ?
C25 O2 1.376(5) . ?
C26 O2 1.427(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 O4 1.426(8) . ?
C27 C28 1.462(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27B C28B 1.449(17) . ?
C27B O4 1.663(12) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29 O5 1.371(5) . ?
C29 C30 1.549(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N1 N2 1.410(3) . ?
N1 Ru1 2.125(2) . ?
N3 H3N 0.79(4) . ?
O3 P1 1.475(3) . ?
O4 P1 1.555(3) . ?
O5 P1 1.554(3) . ?
Cl1 Ru1 2.4330(7) . ?
Cl2 Ru1 2.4293(7) . ?

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
C2 C1 C6 118.6(3) . . ?
C2 C1 C7 121.6(3) . . ?
C6 C1 C7 119.8(3) . . ?
C2 C1 Ru1 70.35(17) . . ?
C6 C1 Ru1 70.28(16) . . ?
C7 C1 Ru1 129.4(2) . . ?
C1 C2 C3 120.6(3) . . ?
C1 C2 Ru1 72.23(16) . . ?
C3 C2 Ru1 70.30(17) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
Ru1 C2 H2 130.4 . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 Ru1 71.64(17) . . ?
C2 C3 Ru1 71.61(18) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
Ru1 C3 H3 130.2 . . ?
C3 C4 C5 117.3(3) . . ?
C3 C4 C8 123.6(3) . . ?
C5 C4 C8 119.0(3) . . ?
C3 C4 Ru1 70.40(18) . . ?
C5 C4 Ru1 69.92(17) . . ?
C8 C4 Ru1 129.0(3) . . ?
C6 C5 C4 121.8(3) . . ?
C6 C5 Ru1 72.38(17) . . ?
C4 C5 Ru1 71.64(18) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
Ru1 C5 H5 129.5 . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 Ru1 70.05(17) . . ?
C1 C6 Ru1 71.62(16) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
Ru1 C6 H6 131.1 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10B C8 C4 113.3(5) . . ?
C9 C8 C4 118.3(4) . . ?
C9 C8 C10 109.2(4) . . ?
C4 C8 C10 104.8(4) . . ?
C10B C8 C9B 104.8(6) . . ?
C4 C8 C9B 106.9(5) . . ?
C9 C8 H8 108.1 . . ?
C4 C8 H8 108.1 . . ?
C10 C8 H8 108.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C9B H9B1 109.5 . . ?
C8 C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
C8 C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
C8 C10B H10D 109.5 . . ?
C8 C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C8 C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N1 C11 N3 129.3(3) . . ?
N1 C11 O1 111.7(3) . . ?
N3 C11 O1 119.0(3) . . ?
N2 C12 O1 112.9(3) . . ?
N2 C12 C13 128.8(3) . . ?
O1 C12 C13 118.3(3) . . ?
C18 C13 C14 120.7(3) . . ?
C18 C13 C12 120.0(3) . . ?
C14 C13 C12 119.3(3) . . ?
C13 C14 C15 119.2(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.2(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 119.4(4) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
N3 C19 C20 114.6(3) . . ?
N3 C19 P1 110.7(2) . . ?
C20 C19 P1 110.0(2) . . ?
N3 C19 H19 107.1 . . ?
C20 C19 H19 107.1 . . ?
P1 C19 H19 107.1 . . ?
C25 C20 C21 118.1(3) . . ?
C25 C20 C19 120.2(3) . . ?
C21 C20 C19 121.7(3) . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 121.1(4) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C22 C23 C24 120.1(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 118.2(4) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
O2 C25 C24 122.7(3) . . ?
O2 C25 C20 115.2(3) . . ?
C24 C25 C20 122.0(4) . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C27 C28 106.3(6) . . ?
O4 C27 H27A 110.5 . . ?
C28 C27 H27A 110.5 . . ?
O4 C27 H27B 110.5 . . ?
C28 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C28B C27B O4 104.8(10) . . ?
C28B C27B H27C 110.8 . . ?
O4 C27B H27C 110.8 . . ?
C28B C27B H27D 110.8 . . ?
O4 C27B H27D 110.8 . . ?
H27C C27B H27D 108.9 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
O5 C29 C30 110.1(4) . . ?
O5 C29 H29A 109.6 . . ?
C30 C29 H29A 109.6 . . ?
O5 C29 H29B 109.6 . . ?
C30 C29 H29B 109.6 . . ?
H29A C29 H29B 108.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C11 N1 N2 106.5(2) . . ?
C11 N1 Ru1 132.4(2) . . ?
N2 N1 Ru1 121.1(2) . . ?
C12 N2 N1 105.9(3) . . ?
C11 N3 C19 122.6(3) . . ?
C11 N3 H3N 112(3) . . ?
C19 N3 H3N 118(3) . . ?
C11 O1 C12 103.0(2) . . ?
C25 O2 C26 117.4(3) . . ?
C27 O4 P1 118.4(4) . . ?
P1 O4 C27B 123.5(6) . . ?
C29 O5 P1 123.2(3) . . ?
O3 P1 O5 109.12(17) . . ?
O3 P1 O4 115.07(17) . . ?
O5 P1 O4 108.84(16) . . ?
O3 P1 C19 112.87(16) . . ?
O5 P1 C19 110.21(18) . . ?
O4 P1 C19 100.43(14) . . ?
N1 Ru1 C5 147.64(11) . . ?
N1 Ru1 C3 90.90(11) . . ?
C5 Ru1 C3 68.32(12) . . ?
N1 Ru1 C4 110.84(11) . . ?
C5 Ru1 C4 38.44(12) . . ?
C3 Ru1 C4 37.96(12) . . ?
N1 Ru1 C2 98.31(10) . . ?
C5 Ru1 C2 80.75(11) . . ?
C3 Ru1 C2 38.10(12) . . ?
C4 Ru1 C2 69.00(12) . . ?
N1 Ru1 C6 165.76(10) . . ?
C5 Ru1 C6 37.58(11) . . ?
C3 Ru1 C6 80.64(12) . . ?
C4 Ru1 C6 68.92(12) . . ?
C2 Ru1 C6 68.01(11) . . ?
N1 Ru1 C1 127.92(10) . . ?
C5 Ru1 C1 68.48(11) . . ?
C3 Ru1 C1 68.33(12) . . ?
C4 Ru1 C1 81.84(12) . . ?
C2 Ru1 C1 37.42(11) . . ?
C6 Ru1 C1 38.09(10) . . ?
N1 Ru1 Cl2 87.21(7) . . ?
C5 Ru1 Cl2 123.84(8) . . ?
C3 Ru1 Cl2 146.99(9) . . ?
C4 Ru1 Cl2 161.95(9) . . ?
C2 Ru1 Cl2 109.70(9) . . ?
C6 Ru1 Cl2 93.65(8) . . ?
C1 Ru1 Cl2 87.12(8) . . ?
N1 Ru1 Cl1 84.03(7) . . ?
C5 Ru1 Cl1 87.07(8) . . ?
C3 Ru1 Cl1 123.04(9) . . ?
C4 Ru1 Cl1 92.16(8) . . ?
C2 Ru1 Cl1 160.67(9) . . ?
C6 Ru1 Cl1 110.18(8) . . ?
C1 Ru1 Cl1 147.59(8) . . ?
Cl2 Ru1 Cl1 89.54(3) . . ?

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
C6 C1 C2 C3 -0.2(4) . . . . ?
C7 C1 C2 C3 -177.9(3) . . . . ?
Ru1 C1 C2 C3 -53.1(3) . . . . ?
C6 C1 C2 Ru1 52.9(2) . . . . ?
C7 C1 C2 Ru1 -124.8(3) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
Ru1 C2 C3 C4 -53.6(3) . . . . ?
C1 C2 C3 Ru1 54.0(3) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
Ru1 C3 C4 C5 -53.6(3) . . . . ?
C2 C3 C4 C8 178.0(3) . . . . ?
Ru1 C3 C4 C8 124.4(3) . . . . ?
C2 C3 C4 Ru1 53.6(3) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C8 C4 C5 C6 -178.7(3) . . . . ?
Ru1 C4 C5 C6 -54.4(3) . . . . ?
C3 C4 C5 Ru1 53.8(3) . . . . ?
C8 C4 C5 Ru1 -124.2(3) . . . . ?
C4 C5 C6 C1 0.8(5) . . . . ?
Ru1 C5 C6 C1 -53.3(3) . . . . ?
C4 C5 C6 Ru1 54.1(3) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
C7 C1 C6 C5 177.4(3) . . . . ?
Ru1 C1 C6 C5 52.5(3) . . . . ?
C2 C1 C6 Ru1 -52.9(2) . . . . ?
C7 C1 C6 Ru1 124.8(3) . . . . ?
C3 C4 C8 C10B 77.2(7) . . . . ?
C5 C4 C8 C10B -104.9(7) . . . . ?
Ru1 C4 C8 C10B 168.3(6) . . . . ?
C3 C4 C8 C9 -6.3(6) . . . . ?
C5 C4 C8 C9 171.6(4) . . . . ?
Ru1 C4 C8 C9 84.8(5) . . . . ?
C3 C4 C8 C10 115.6(4) . . . . ?
C5 C4 C8 C10 -66.5(4) . . . . ?
Ru1 C4 C8 C10 -153.3(3) . . . . ?
C3 C4 C8 C9B -37.7(6) . . . . ?
C5 C4 C8 C9B 140.2(5) . . . . ?
Ru1 C4 C8 C9B 53.4(5) . . . . ?
N2 C12 C13 C18 -156.4(3) . . . . ?
O1 C12 C13 C18 22.3(4) . . . . ?
N2 C12 C13 C14 22.9(5) . . . . ?
O1 C12 C13 C14 -158.4(3) . . . . ?
C18 C13 C14 C15 0.7(5) . . . . ?
C12 C13 C14 C15 -178.6(3) . . . . ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C14 C15 C16 C17 -0.2(6) . . . . ?
C15 C16 C17 C18 0.1(6) . . . . ?
C14 C13 C18 C17 -0.8(5) . . . . ?
C12 C13 C18 C17 178.5(3) . . . . ?
C16 C17 C18 C13 0.4(5) . . . . ?
N3 C19 C20 C25 -125.0(4) . . . . ?
P1 C19 C20 C25 109.5(3) . . . . ?
N3 C19 C20 C21 57.9(4) . . . . ?
P1 C19 C20 C21 -67.6(4) . . . . ?
C25 C20 C21 C22 -1.2(6) . . . . ?
C19 C20 C21 C22 176.0(4) . . . . ?
C20 C21 C22 C23 -0.3(7) . . . . ?
C21 C22 C23 C24 0.7(8) . . . . ?
C22 C23 C24 C25 0.2(7) . . . . ?
C23 C24 C25 O2 178.8(4) . . . . ?
C23 C24 C25 C20 -1.7(6) . . . . ?
C21 C20 C25 O2 -178.3(3) . . . . ?
C19 C20 C25 O2 4.5(5) . . . . ?
C21 C20 C25 C24 2.2(6) . . . . ?
C19 C20 C25 C24 -175.0(3) . . . . ?
N3 C11 N1 N2 179.7(3) . . . . ?
O1 C11 N1 N2 0.2(3) . . . . ?
N3 C11 N1 Ru1 1.2(5) . . . . ?
O1 C11 N1 Ru1 -178.3(2) . . . . ?
O1 C12 N2 N1 0.6(3) . . . . ?
C13 C12 N2 N1 179.4(3) . . . . ?
C11 N1 N2 C12 -0.5(3) . . . . ?
Ru1 N1 N2 C12 178.2(2) . . . . ?
N1 C11 N3 C19 168.0(3) . . . . ?
O1 C11 N3 C19 -12.6(5) . . . . ?
C20 C19 N3 C11 66.8(4) . . . . ?
P1 C19 N3 C11 -168.1(3) . . . . ?
N1 C11 O1 C12 0.2(3) . . . . ?
N3 C11 O1 C12 -179.4(3) . . . . ?
N2 C12 O1 C11 -0.5(3) . . . . ?
C13 C12 O1 C11 -179.4(3) . . . . ?
C24 C25 O2 C26 -5.4(5) . . . . ?
C20 C25 O2 C26 175.1(3) . . . . ?
C28 C27 O4 P1 -139.3(6) . . . . ?
C28B C27B O4 P1 129.2(8) . . . . ?
C30 C29 O5 P1 180.0(3) . . . . ?
C29 O5 P1 O3 -168.9(3) . . . . ?
C29 O5 P1 O4 -42.6(4) . . . . ?
C29 O5 P1 C19 66.7(4) . . . . ?
C27 O4 P1 O3 63.7(5) . . . . ?
C27B O4 P1 O3 27.2(6) . . . . ?
C27 O4 P1 O5 -59.1(5) . . . . ?
C27B O4 P1 O5 -95.6(6) . . . . ?
C27 O4 P1 C19 -174.8(5) . . . . ?
C27B O4 P1 C19 148.6(6) . . . . ?
N3 C19 P1 O3 174.3(2) . . . . ?
C20 C19 P1 O3 -58.0(3) . . . . ?
N3 C19 P1 O5 -63.4(3) . . . . ?
C20 C19 P1 O5 64.3(3) . . . . ?
N3 C19 P1 O4 51.3(3) . . . . ?
C20 C19 P1 O4 179.0(3) . . . . ?

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
N3 H3N Cl2 0.79(4) 2.38(4) 3.080(3) 150(4) .

_refine_diff_density_max         1.565
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.082

