# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_complex1
_database_code_depnum_ccdc_archive 'CCDC 1581194'
_audit_update_record             
;
2017-10-20 deposited with the CCDC.
2017-12-07 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         'C27 H27 Cl N2 O2 Ru'
_chemical_formula_sum            'C27 H27 Cl N2 O2 Ru'
_chemical_formula_weight         548.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   16.4494(7)
_cell_length_b                   8.1443(2)
_cell_length_c                   17.6939(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.101(3)
_cell_angle_gamma                90
_cell_volume                     2368.84(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    8000
_cell_measurement_theta_min      1.95
_cell_measurement_theta_max      28.85

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.802
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'phi oscillation'
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_reflns_number            44693
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.660
_diffrn_reflns_theta_max         29.229
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6423
_reflns_number_gt                5555
_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       'EXPOSE (Stoe IPDS Software, 2000)'
_computing_cell_refinement       'CELL (Stoe IPDS Software, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe IPDS Software, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections. The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement. R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0297P)²+0.2557P] 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         6423
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0217
_refine_ls_wR_factor_ref         0.0517
_refine_ls_wR_factor_gt          0.0499
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.20873(2) 0.10519(2) 0.10857(2) 0.01836(4) Uani 1 1 d . . . . .
Cl2 Cl 0.20454(2) 0.39854(4) 0.12531(2) 0.03153(8) Uani 1 1 d . . . . .
O1 O 0.32797(6) 0.12458(13) 0.15239(6) 0.0253(2) Uani 1 1 d . . . . .
O2 O 0.25049(6) 0.16448(13) 0.00160(5) 0.0247(2) Uani 1 1 d . . . . .
C19 C 0.19956(9) -0.15969(17) 0.12335(8) 0.0257(3) Uani 1 1 d . . . . .
H19 H 0.2387 -0.2419 0.1221 0.031 Uiso 1 1 calc R U . . .
C2 C 0.45147(9) 0.11756(18) 0.27432(8) 0.0264(3) Uani 1 1 d . . . . .
H2 H 0.4042 0.0591 0.2621 0.032 Uiso 1 1 calc R U . . .
C22 C 0.08086(9) 0.08874(19) 0.12965(9) 0.0293(3) Uani 1 1 d . . . . .
H22 H 0.0420 0.1714 0.1310 0.035 Uiso 1 1 calc R U . . .
C3 C 0.48371(10) 0.11845(19) 0.34832(8) 0.0298(3) Uani 1 1 d . . . . .
H3 H 0.4578 0.0596 0.3855 0.036 Uiso 1 1 calc R U . . .
C17 C 0.37548(11) 0.11979(19) -0.14561(9) 0.0326(3) Uani 1 1 d . . . . .
H17 H 0.4029 0.0305 -0.1242 0.039 Uiso 1 1 calc R U . . .
N1 N 0.46213(7) 0.20433(16) 0.14226(7) 0.0263(2) Uani 1 1 d . . . . .
C18 C 0.15652(9) -0.11403(17) 0.05608(8) 0.0248(3) Uani 1 1 d . . . . .
C11 C 0.32246(8) 0.19348(16) -0.01786(7) 0.0218(2) Uani 1 1 d . . . . .
C10 C 0.38591(8) 0.17245(17) 0.11232(8) 0.0225(3) Uani 1 1 d . . . . .
C24 C 0.17500(10) -0.18582(19) -0.02039(8) 0.0312(3) Uani 1 1 d . . . . .
H24 H 0.1652 -0.1000 -0.0585 0.037 Uiso 1 1 calc R U . . .
C6 C 0.56113(10) 0.2950(2) 0.23790(9) 0.0320(3) Uani 1 1 d . . . . .
H6 H 0.5872 0.3547 0.2011 0.038 Uiso 1 1 calc R U . . .
C1 C 0.49102(8) 0.20548(17) 0.21884(8) 0.0242(3) Uani 1 1 d . . . . .
N2 N 0.51532(8) 0.25526(18) 0.08656(8) 0.0337(3) Uani 1 1 d . . . . .
C23 C 0.09608(8) 0.01151(18) 0.06047(8) 0.0268(3) Uani 1 1 d . . . . .
H23 H 0.0664 0.0425 0.0170 0.032 Uiso 1 1 calc R U . . .
C14 C 0.29259(11) 0.3842(2) -0.21025(9) 0.0341(3) Uani 1 1 d . . . . .
H14 H 0.2647 0.4727 -0.2319 0.041 Uiso 1 1 calc R U . . .
C15 C 0.33916(11) 0.2841(2) -0.25434(8) 0.0342(3) Uani 1 1 d . . . . .
H15 H 0.3433 0.3064 -0.3056 0.041 Uiso 1 1 calc R U . . .
C13 C 0.28746(9) 0.35271(18) -0.13370(9) 0.0274(3) Uani 1 1 d . . . . .
H13 H 0.2553 0.4190 -0.1042 0.033 Uiso 1 1 calc R U . . .
C12 C 0.33012(8) 0.22274(16) -0.10085(7) 0.0221(3) Uani 1 1 d . . . . .
C21 C 0.12415(9) 0.04237(19) 0.19794(8) 0.0283(3) Uani 1 1 d . . . . .
C4 C 0.55366(10) 0.2057(2) 0.36710(9) 0.0335(3) Uani 1 1 d . . . . .
H4 H 0.5750 0.2046 0.4165 0.040 Uiso 1 1 calc R U . . .
C20 C 0.18342(10) -0.08063(17) 0.19312(8) 0.0271(3) Uani 1 1 d . . . . .
H20 H 0.2130 -0.1115 0.2366 0.033 Uiso 1 1 calc R U . . .
C9 C 0.38991(9) 0.20308(18) 0.03289(8) 0.0246(3) Uani 1 1 d . . . . .
C5 C 0.59163(10) 0.2943(2) 0.31197(10) 0.0358(3) Uani 1 1 d . . . . .
H5 H 0.6382 0.3544 0.3247 0.043 Uiso 1 1 calc R U . . .
C7 C 0.47309(10) 0.2531(2) 0.02252(9) 0.0313(3) Uani 1 1 d . . . . .
C25 C 0.11497(12) -0.3267(2) -0.03791(9) 0.0392(4) Uani 1 1 d . . . . .
H25A H 0.1261 -0.4162 -0.0038 0.059 Uiso 1 1 calc R U . . .
H25B H 0.1209 -0.3631 -0.0890 0.059 Uiso 1 1 calc R U . . .
H25C H 0.0604 -0.2886 -0.0318 0.059 Uiso 1 1 calc R U . . .
C8 C 0.51467(11) 0.3041(3) -0.04761(10) 0.0477(5) Uani 1 1 d . . . . .
H8A H 0.5658 0.3550 -0.0339 0.071 Uiso 1 1 calc R U . . .
H8B H 0.4809 0.3808 -0.0755 0.071 Uiso 1 1 calc R U . . .
H8C H 0.5240 0.2093 -0.0784 0.071 Uiso 1 1 calc R U . . .
C16 C 0.37962(11) 0.1510(2) -0.22263(9) 0.0359(4) Uani 1 1 d . . . . .
H16 H 0.4097 0.0820 -0.2528 0.043 Uiso 1 1 calc R U . . .
C27 C 0.10888(12) 0.1280(2) 0.27141(10) 0.0422(4) Uani 1 1 d . . . . .
H27A H 0.0570 0.0950 0.2893 0.063 Uiso 1 1 calc R U . . .
H27B H 0.1091 0.2447 0.2636 0.063 Uiso 1 1 calc R U . . .
H27C H 0.1508 0.0991 0.3082 0.063 Uiso 1 1 calc R U . . .
C26 C 0.26244(12) -0.2440(2) -0.02654(11) 0.0419(4) Uani 1 1 d . . . . .
H26A H 0.2989 -0.1587 -0.0094 0.063 Uiso 1 1 calc R U . . .
H26B H 0.2725 -0.2699 -0.0783 0.063 Uiso 1 1 calc R U . . .
H26C H 0.2710 -0.3401 0.0042 0.063 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 O1 2.0885(10) . ?
Ru1 O2 2.0935(9) . ?
Ru1 C23 2.1505(14) . ?
Ru1 C22 2.1538(14) . ?
Ru1 C18 2.1748(14) . ?
Ru1 C20 2.1789(14) . ?
Ru1 C19 2.1790(14) . ?
Ru1 C21 2.2043(14) . ?
Ru1 Cl2 2.4087(4) . ?
O1 C10 1.2698(16) . ?
O2 C11 1.2673(17) . ?
C19 C18 1.412(2) . ?
C19 C20 1.426(2) . ?
C19 H19 0.9300 . ?
C2 C3 1.395(2) . ?
C2 C1 1.395(2) . ?
C2 H2 0.9300 . ?
C22 C23 1.407(2) . ?
C22 C21 1.430(2) . ?
C22 H22 0.9300 . ?
C3 C4 1.382(2) . ?
C3 H3 0.9300 . ?
C17 C12 1.389(2) . ?
C17 C16 1.390(2) . ?
C17 H17 0.9300 . ?
N1 C10 1.3681(18) . ?
N1 N2 1.4042(17) . ?
N1 C1 1.4195(18) . ?
C18 C23 1.430(2) . ?
C18 C24 1.515(2) . ?
C11 C9 1.404(2) . ?
C11 C12 1.4974(18) . ?
C10 C9 1.4314(19) . ?
C24 C26 1.522(3) . ?
C24 C25 1.538(2) . ?
C24 H24 0.9800 . ?
C6 C5 1.386(2) . ?
C6 C1 1.395(2) . ?
C6 H6 0.9300 . ?
N2 C7 1.307(2) . ?
C23 H23 0.9300 . ?
C14 C15 1.380(2) . ?
C14 C13 1.384(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.380(2) . ?
C15 H15 0.9300 . ?
C13 C12 1.386(2) . ?
C13 H13 0.9300 . ?
C21 C20 1.403(2) . ?
C21 C27 1.505(2) . ?
C4 C5 1.381(2) . ?
C4 H4 0.9300 . ?
C20 H20 0.9300 . ?
C9 C7 1.446(2) . ?
C5 H5 0.9300 . ?
C7 C8 1.498(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C16 H16 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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
O1 Ru1 O2 89.05(4) . . ?
O1 Ru1 C23 163.27(5) . . ?
O2 Ru1 C23 91.75(5) . . ?
O1 Ru1 C22 148.24(5) . . ?
O2 Ru1 C22 121.72(5) . . ?
C23 Ru1 C22 38.15(6) . . ?
O1 Ru1 C18 124.85(5) . . ?
O2 Ru1 C18 86.60(5) . . ?
C23 Ru1 C18 38.61(6) . . ?
C22 Ru1 C18 69.51(6) . . ?
O1 Ru1 C20 89.89(5) . . ?
O2 Ru1 C20 149.12(5) . . ?
C23 Ru1 C20 80.89(6) . . ?
C22 Ru1 C20 68.01(6) . . ?
C18 Ru1 C20 68.94(5) . . ?
O1 Ru1 C19 95.65(5) . . ?
O2 Ru1 C19 111.30(5) . . ?
C23 Ru1 C19 68.52(6) . . ?
C22 Ru1 C19 81.10(6) . . ?
C18 Ru1 C19 37.86(5) . . ?
C20 Ru1 C19 38.20(5) . . ?
O1 Ru1 C21 111.11(5) . . ?
O2 Ru1 C21 159.83(5) . . ?
C23 Ru1 C21 69.15(6) . . ?
C22 Ru1 C21 38.30(6) . . ?
C18 Ru1 C21 82.30(5) . . ?
C20 Ru1 C21 37.32(6) . . ?
C19 Ru1 C21 68.64(6) . . ?
O1 Ru1 Cl2 84.84(3) . . ?
O2 Ru1 Cl2 83.93(3) . . ?
C23 Ru1 Cl2 111.86(4) . . ?
C22 Ru1 Cl2 90.45(4) . . ?
C18 Ru1 Cl2 148.67(4) . . ?
C20 Ru1 Cl2 126.69(4) . . ?
C19 Ru1 Cl2 164.76(4) . . ?
C21 Ru1 Cl2 96.91(4) . . ?
C10 O1 Ru1 121.99(9) . . ?
C11 O2 Ru1 129.00(9) . . ?
C18 C19 C20 120.49(14) . . ?
C18 C19 Ru1 70.91(8) . . ?
C20 C19 Ru1 70.90(8) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
Ru1 C19 H19 131.2 . . ?
C3 C2 C1 119.14(14) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C23 C22 C21 121.19(14) . . ?
C23 C22 Ru1 70.80(8) . . ?
C21 C22 Ru1 72.76(8) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
Ru1 C22 H22 129.5 . . ?
C4 C3 C2 120.85(15) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C12 C17 C16 119.68(14) . . ?
C12 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C10 N1 N2 111.72(11) . . ?
C10 N1 C1 129.85(12) . . ?
N2 N1 C1 118.21(12) . . ?
C19 C18 C23 118.06(13) . . ?
C19 C18 C24 122.70(14) . . ?
C23 C18 C24 119.15(13) . . ?
C19 C18 Ru1 71.23(8) . . ?
C23 C18 Ru1 69.78(8) . . ?
C24 C18 Ru1 127.53(10) . . ?
O2 C11 C9 124.12(12) . . ?
O2 C11 C12 114.15(12) . . ?
C9 C11 C12 121.70(12) . . ?
O1 C10 N1 122.55(12) . . ?
O1 C10 C9 131.62(13) . . ?
N1 C10 C9 105.82(12) . . ?
C18 C24 C26 113.90(13) . . ?
C18 C24 C25 108.63(13) . . ?
C26 C24 C25 110.79(14) . . ?
C18 C24 H24 107.8 . . ?
C26 C24 H24 107.8 . . ?
C25 C24 H24 107.8 . . ?
C5 C6 C1 119.60(15) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C2 C1 C6 120.04(13) . . ?
C2 C1 N1 121.33(13) . . ?
C6 C1 N1 118.62(13) . . ?
C7 N2 N1 106.22(12) . . ?
C22 C23 C18 120.87(13) . . ?
C22 C23 Ru1 71.05(8) . . ?
C18 C23 Ru1 71.61(8) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
Ru1 C23 H23 130.5 . . ?
C15 C14 C13 119.93(15) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.24(14) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C14 C13 C12 120.24(14) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C12 C17 119.74(13) . . ?
C13 C12 C11 118.25(12) . . ?
C17 C12 C11 121.95(13) . . ?
C20 C21 C22 117.57(13) . . ?
C20 C21 C27 121.47(15) . . ?
C22 C21 C27 120.91(15) . . ?
C20 C21 Ru1 70.35(8) . . ?
C22 C21 Ru1 68.94(8) . . ?
C27 C21 Ru1 129.94(11) . . ?
C5 C4 C3 119.53(14) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C21 C20 C19 121.80(14) . . ?
C21 C20 Ru1 72.32(8) . . ?
C19 C20 Ru1 70.90(8) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
Ru1 C20 H20 130.4 . . ?
C11 C9 C10 123.70(12) . . ?
C11 C9 C7 131.61(13) . . ?
C10 C9 C7 104.56(12) . . ?
C4 C5 C6 120.82(15) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
N2 C7 C9 111.66(13) . . ?
N2 C7 C8 118.04(14) . . ?
C9 C7 C8 130.28(14) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C15 C16 C17 120.11(14) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
C1 C2 C3 C4 0.3(2) . . . . ?
C20 C19 C18 C23 -0.8(2) . . . . ?
Ru1 C19 C18 C23 -53.50(11) . . . . ?
C20 C19 C18 C24 175.85(13) . . . . ?
Ru1 C19 C18 C24 123.12(13) . . . . ?
C20 C19 C18 Ru1 52.73(12) . . . . ?
Ru1 O2 C11 C9 -5.1(2) . . . . ?
Ru1 O2 C11 C12 176.76(8) . . . . ?
Ru1 O1 C10 N1 172.05(10) . . . . ?
Ru1 O1 C10 C9 -8.6(2) . . . . ?
N2 N1 C10 O1 179.96(13) . . . . ?
C1 N1 C10 O1 -5.6(2) . . . . ?
N2 N1 C10 C9 0.44(16) . . . . ?
C1 N1 C10 C9 174.94(14) . . . . ?
C19 C18 C24 C26 -26.8(2) . . . . ?
C23 C18 C24 C26 149.75(14) . . . . ?
Ru1 C18 C24 C26 63.80(18) . . . . ?
C19 C18 C24 C25 97.15(17) . . . . ?
C23 C18 C24 C25 -86.27(17) . . . . ?
Ru1 C18 C24 C25 -172.22(12) . . . . ?
C3 C2 C1 C6 -1.0(2) . . . . ?
C3 C2 C1 N1 178.00(13) . . . . ?
C5 C6 C1 C2 0.7(2) . . . . ?
C5 C6 C1 N1 -178.32(14) . . . . ?
C10 N1 C1 C2 23.2(2) . . . . ?
N2 N1 C1 C2 -162.58(14) . . . . ?
C10 N1 C1 C6 -157.73(15) . . . . ?
N2 N1 C1 C6 16.5(2) . . . . ?
C10 N1 N2 C7 -0.81(18) . . . . ?
C1 N1 N2 C7 -176.02(14) . . . . ?
C21 C22 C23 C18 -1.1(2) . . . . ?
Ru1 C22 C23 C18 53.57(12) . . . . ?
C21 C22 C23 Ru1 -54.71(12) . . . . ?
C19 C18 C23 C22 0.9(2) . . . . ?
C24 C18 C23 C22 -175.85(13) . . . . ?
Ru1 C18 C23 C22 -53.31(12) . . . . ?
C19 C18 C23 Ru1 54.20(11) . . . . ?
C24 C18 C23 Ru1 -122.54(12) . . . . ?
C13 C14 C15 C16 1.1(3) . . . . ?
C15 C14 C13 C12 1.2(3) . . . . ?
C14 C13 C12 C17 -2.7(2) . . . . ?
C14 C13 C12 C11 -179.88(14) . . . . ?
C16 C17 C12 C13 1.9(2) . . . . ?
C16 C17 C12 C11 179.02(15) . . . . ?
O2 C11 C12 C13 60.07(17) . . . . ?
C9 C11 C12 C13 -118.12(16) . . . . ?
O2 C11 C12 C17 -117.09(16) . . . . ?
C9 C11 C12 C17 64.7(2) . . . . ?
C23 C22 C21 C20 1.2(2) . . . . ?
Ru1 C22 C21 C20 -52.59(12) . . . . ?
C23 C22 C21 C27 178.65(14) . . . . ?
Ru1 C22 C21 C27 124.83(14) . . . . ?
C23 C22 C21 Ru1 53.81(12) . . . . ?
C2 C3 C4 C5 0.6(2) . . . . ?
C22 C21 C20 C19 -1.1(2) . . . . ?
C27 C21 C20 C19 -178.52(14) . . . . ?
Ru1 C21 C20 C19 -53.02(12) . . . . ?
C22 C21 C20 Ru1 51.91(12) . . . . ?
C27 C21 C20 Ru1 -125.50(14) . . . . ?
C18 C19 C20 C21 0.9(2) . . . . ?
Ru1 C19 C20 C21 53.65(12) . . . . ?
C18 C19 C20 Ru1 -52.73(12) . . . . ?
O2 C11 C9 C10 3.5(2) . . . . ?
C12 C11 C9 C10 -178.51(13) . . . . ?
O2 C11 C9 C7 -171.69(15) . . . . ?
C12 C11 C9 C7 6.3(2) . . . . ?
O1 C10 C9 C11 4.3(3) . . . . ?
N1 C10 C9 C11 -176.21(14) . . . . ?
O1 C10 C9 C7 -179.39(15) . . . . ?
N1 C10 C9 C7 0.06(16) . . . . ?
C3 C4 C5 C6 -1.0(3) . . . . ?
C1 C6 C5 C4 0.3(3) . . . . ?
N1 N2 C7 C9 0.84(19) . . . . ?
N1 N2 C7 C8 179.38(16) . . . . ?
C11 C9 C7 N2 175.27(16) . . . . ?
C10 C9 C7 N2 -0.59(18) . . . . ?
C11 C9 C7 C8 -3.0(3) . . . . ?
C10 C9 C7 C8 -178.89(19) . . . . ?
C14 C15 C16 C17 -1.8(3) . . . . ?
C12 C17 C16 C15 0.3(3) . . . . ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_complex2
_database_code_depnum_ccdc_archive 'CCDC 1581195'
_audit_update_record             
;
2017-10-20 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H29 Cl N2 O2 Ru'
_chemical_formula_sum            'C31 H29 Cl N2 O2 Ru'
_chemical_formula_weight         598.08

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.9327(18)
_cell_length_b                   27.560(4)
_cell_length_c                   10.059(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.967(14)
_cell_angle_gamma                90
_cell_volume                     2633.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    54
_cell_measurement_theta_min      3
_cell_measurement_theta_max      22

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.185
_exptl_absorpt_coefficient_mu    0.729
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4914
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28906
_diffrn_reflns_av_unetI/netI     0.1049
_diffrn_reflns_av_R_equivalents  0.1330
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.268
_diffrn_reflns_theta_max         25.442
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4848
_reflns_number_gt                3170
_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury 3.9 (CSD, 2016)'
_computing_publication_material  'CIFTab (Sheldrick, 2016)'
_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)+(0.0528P)²+13.9806P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4848
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0718
_refine_ls_wR_factor_ref         0.1678
_refine_ls_wR_factor_gt          0.1424
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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 0.51479(7) 0.63871(2) 0.66864(6) 0.0193(2) Uani 1 1 d . . . . .
Cl1 Cl 0.5267(2) 0.69695(7) 0.49387(19) 0.0302(5) Uani 1 1 d . . . . .
O1 O 0.5326(5) 0.58789(17) 0.5194(5) 0.0213(12) Uani 1 1 d . . . . .
O2 O 0.2962(5) 0.64288(18) 0.5679(5) 0.0231(11) Uani 1 1 d . . . . .
N1 N 0.4460(6) 0.5492(2) 0.3077(6) 0.0185(14) Uani 1 1 d . . . . .
N2 N 0.3210(7) 0.5457(2) 0.1981(6) 0.0245(15) Uani 1 1 d . . . . .
C1 C 0.5745(8) 0.5284(3) 0.2977(7) 0.0190(16) Uani 1 1 d . . . . .
C2 C 0.6730(7) 0.5108(2) 0.4143(8) 0.0204(17) Uani 1 1 d . . . . .
H2 H 0.654239 0.511502 0.501680 0.025 Uiso 1 1 calc R U . . .
C3 C 0.8020(8) 0.4918(3) 0.4043(8) 0.0267(18) Uani 1 1 d . . . . .
H3 H 0.871244 0.480227 0.484563 0.032 Uiso 1 1 calc R U . . .
C4 C 0.8256(9) 0.4904(3) 0.2739(8) 0.032(2) Uani 1 1 d . . . . .
H4 H 0.911642 0.477742 0.265362 0.038 Uiso 1 1 calc R U . . .
C5 C 0.7243(9) 0.5074(3) 0.1569(8) 0.033(2) Uani 1 1 d . . . . .
H5 H 0.741287 0.506036 0.068798 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5995(8) 0.5262(3) 0.1672(8) 0.0255(18) Uani 1 1 d . . . . .
H6 H 0.530617 0.537761 0.086626 0.031 Uiso 1 1 calc R U . . .
C7 C 0.4314(8) 0.5799(2) 0.4107(7) 0.0202(17) Uani 1 1 d . . . . .
C8 C 0.2278(8) 0.5724(3) 0.2334(7) 0.0213(17) Uani 1 1 d . . . . .
C9 C 0.2891(7) 0.5958(3) 0.3667(7) 0.0185(16) Uani 1 1 d . . . . .
C10 C 0.0811(8) 0.5751(3) 0.1390(7) 0.0271(18) Uani 1 1 d . . . . .
H10A H 0.063387 0.607597 0.098319 0.041 Uiso 1 1 calc R U . . .
H10B H 0.014559 0.568339 0.192021 0.041 Uiso 1 1 calc R U . . .
H10C H 0.068789 0.550997 0.064714 0.041 Uiso 1 1 calc R U . . .
C11 C 0.2286(8) 0.6264(3) 0.4485(7) 0.0196(17) Uani 1 1 d . . . . .
C12 C 0.0754(7) 0.6410(3) 0.3947(7) 0.0191(15) Uani 1 1 d . . . . .
C13 C 0.0349(8) 0.6801(3) 0.2970(7) 0.0234(17) Uani 1 1 d . . . . .
C14 C 0.1373(8) 0.7076(3) 0.2514(8) 0.0277(19) Uani 1 1 d . . . . .
H14 H 0.234692 0.700103 0.286073 0.033 Uiso 1 1 calc R U . . .
C15 C 0.0927(9) 0.7444(3) 0.1581(8) 0.032(2) Uani 1 1 d . . . . .
H15 H 0.160141 0.762860 0.129513 0.039 Uiso 1 1 calc R U . . .
C16 C -0.0518(9) 0.7557(3) 0.1031(8) 0.035(2) Uani 1 1 d . . . . .
H16 H -0.080328 0.781260 0.037449 0.042 Uiso 1 1 calc R U . . .
C17 C -0.1499(8) 0.7302(3) 0.1440(8) 0.0276(18) Uani 1 1 d . . . . .
H17 H -0.246767 0.737880 0.105591 0.033 Uiso 1 1 calc R U . . .
C18 C -0.1093(8) 0.6920(3) 0.2440(7) 0.0229(17) Uani 1 1 d . . . . .
C19 C -0.2073(9) 0.6658(3) 0.2922(8) 0.030(2) Uani 1 1 d . . . . .
H19 H -0.304429 0.673302 0.255036 0.036 Uiso 1 1 calc R U . . .
C20 C -0.1690(8) 0.6298(3) 0.3907(8) 0.0270(18) Uani 1 1 d . . . . .
H20 H -0.237205 0.613596 0.423991 0.032 Uiso 1 1 calc R U . . .
C21 C -0.0245(8) 0.6177(3) 0.4409(8) 0.0250(18) Uani 1 1 d . . . . .
H21 H 0.004110 0.592749 0.508489 0.030 Uiso 1 1 calc R U . . .
C22 C 0.7224(9) 0.6190(3) 0.8030(7) 0.0273(19) Uani 1 1 d . . . . .
C23 C 0.7017(9) 0.6689(3) 0.8144(7) 0.029(2) Uani 1 1 d . . . . .
H23 H 0.769690 0.690992 0.800434 0.034 Uiso 1 1 calc R U . . .
C24 C 0.5803(8) 0.6873(3) 0.8468(7) 0.0207(17) Uani 1 1 d . . . . .
H24 H 0.567557 0.721366 0.852340 0.025 Uiso 1 1 calc R U . . .
C25 C 0.4789(8) 0.6549(3) 0.8705(7) 0.0247(18) Uani 1 1 d . . . . .
C26 C 0.4979(9) 0.6028(3) 0.8568(7) 0.0269(19) Uani 1 1 d . . . . .
H26 H 0.429627 0.580459 0.868935 0.032 Uiso 1 1 calc R U . . .
C27 C 0.6184(8) 0.5865(3) 0.8256(7) 0.0250(18) Uani 1 1 d . . . . .
H27 H 0.631958 0.552566 0.819022 0.030 Uiso 1 1 calc R U . . .
C28 C 0.8439(8) 0.5985(3) 0.7591(8) 0.035(2) Uani 1 1 d . . . . .
H28A H 0.883371 0.623948 0.713465 0.052 Uiso 1 1 calc R U . . .
H28B H 0.810451 0.571608 0.694204 0.052 Uiso 1 1 calc R U . . .
H28C H 0.916627 0.586759 0.841126 0.052 Uiso 1 1 calc R U . . .
C29 C 0.3528(8) 0.6750(3) 0.9100(8) 0.0301(19) Uani 1 1 d . . . . .
H29 H 0.331056 0.707941 0.867421 0.036 Uiso 1 1 calc R U . . .
C30 C 0.2187(9) 0.6444(3) 0.8633(8) 0.039(2) Uani 1 1 d . . . . .
H30A H 0.194385 0.638903 0.762793 0.058 Uiso 1 1 calc R U . . .
H30B H 0.141460 0.661598 0.885186 0.058 Uiso 1 1 calc R U . . .
H30C H 0.234434 0.613177 0.911855 0.058 Uiso 1 1 calc R U . . .
C31 C 0.3992(9) 0.6810(4) 1.0683(8) 0.041(2) Uani 1 1 d . . . . .
H31A H 0.421894 0.649171 1.112419 0.062 Uiso 1 1 calc R U . . .
H31B H 0.322758 0.695848 1.097603 0.062 Uiso 1 1 calc R U . . .
H31C H 0.482547 0.701922 1.096119 0.062 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 O1 2.097(5) . ?
Ru1 O2 2.114(5) . ?
Ru1 C27 2.162(7) . ?
Ru1 C23 2.168(8) . ?
Ru1 C22 2.179(8) . ?
Ru1 C24 2.179(7) . ?
Ru1 C26 2.185(7) . ?
Ru1 C25 2.207(7) . ?
Ru1 Cl1 2.4088(19) . ?
O1 C7 1.270(9) . ?
O2 C11 1.277(8) . ?
N1 C7 1.378(9) . ?
N1 N2 1.403(8) . ?
N1 C1 1.429(9) . ?
N2 C8 1.311(9) . ?
C1 C2 1.377(10) . ?
C1 C6 1.407(9) . ?
C2 C3 1.415(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C9 1.422(10) . ?
C8 C9 1.452(10) . ?
C8 C10 1.491(10) . ?
C9 C11 1.426(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.514(10) . ?
C12 C21 1.371(10) . ?
C12 C13 1.435(10) . ?
C13 C18 1.414(10) . ?
C13 C14 1.447(10) . ?
C14 C15 1.366(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.413(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.359(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.431(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.407(11) . ?
C19 C20 1.375(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.415(10) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.401(11) . ?
C22 C27 1.434(11) . ?
C22 C28 1.509(10) . ?
C23 C24 1.431(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.417(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.460(11) . ?
C25 C29 1.525(10) . ?
C26 C27 1.398(11) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.529(11) . ?
C29 C31 1.532(10) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
O1 Ru1 O2 88.99(18) . . ?
O1 Ru1 C27 87.5(2) . . ?
O2 Ru1 C27 126.1(3) . . ?
O1 Ru1 C23 120.4(3) . . ?
O2 Ru1 C23 149.3(3) . . ?
C27 Ru1 C23 68.3(3) . . ?
O1 Ru1 C22 90.9(2) . . ?
O2 Ru1 C22 164.7(2) . . ?
C27 Ru1 C22 38.6(3) . . ?
C23 Ru1 C22 37.6(3) . . ?
O1 Ru1 C24 158.7(2) . . ?
O2 Ru1 C24 112.3(2) . . ?
C27 Ru1 C24 81.1(3) . . ?
C23 Ru1 C24 38.4(3) . . ?
C22 Ru1 C24 69.0(3) . . ?
O1 Ru1 C26 111.2(3) . . ?
O2 Ru1 C26 96.4(3) . . ?
C27 Ru1 C26 37.5(3) . . ?
C23 Ru1 C26 81.7(3) . . ?
C22 Ru1 C26 69.4(3) . . ?
C24 Ru1 C26 69.3(3) . . ?
O1 Ru1 C25 149.7(2) . . ?
O2 Ru1 C25 90.6(2) . . ?
C27 Ru1 C25 68.5(3) . . ?
C23 Ru1 C25 68.7(3) . . ?
C22 Ru1 C25 81.8(3) . . ?
C24 Ru1 C25 37.7(3) . . ?
C26 Ru1 C25 38.8(3) . . ?
O1 Ru1 Cl1 83.71(14) . . ?
O2 Ru1 Cl1 82.89(14) . . ?
C27 Ru1 Cl1 149.6(2) . . ?
C23 Ru1 Cl1 91.3(2) . . ?
C22 Ru1 Cl1 112.3(2) . . ?
C24 Ru1 Cl1 97.11(19) . . ?
C26 Ru1 Cl1 165.1(2) . . ?
C25 Ru1 Cl1 126.3(2) . . ?
C7 O1 Ru1 121.4(5) . . ?
C11 O2 Ru1 128.0(5) . . ?
C7 N1 N2 111.7(6) . . ?
C7 N1 C1 126.3(6) . . ?
N2 N1 C1 121.4(6) . . ?
C8 N2 N1 106.3(6) . . ?
C2 C1 C6 120.3(7) . . ?
C2 C1 N1 120.5(6) . . ?
C6 C1 N1 119.2(6) . . ?
C1 C2 C3 120.1(7) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 118.7(7) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C5 C4 C3 120.5(7) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 120.7(7) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 119.7(7) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
O1 C7 N1 121.6(7) . . ?
O1 C7 C9 132.8(7) . . ?
N1 C7 C9 105.6(6) . . ?
N2 C8 C9 111.2(7) . . ?
N2 C8 C10 119.4(6) . . ?
C9 C8 C10 129.4(6) . . ?
C7 C9 C11 123.4(6) . . ?
C7 C9 C8 105.1(6) . . ?
C11 C9 C8 131.4(7) . . ?
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 . . ?
O2 C11 C9 124.0(7) . . ?
O2 C11 C12 116.1(6) . . ?
C9 C11 C12 120.0(6) . . ?
C21 C12 C13 119.9(7) . . ?
C21 C12 C11 120.4(7) . . ?
C13 C12 C11 119.7(6) . . ?
C18 C13 C12 118.9(7) . . ?
C18 C13 C14 119.2(7) . . ?
C12 C13 C14 121.9(7) . . ?
C15 C14 C13 119.3(7) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 121.4(8) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 120.2(8) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.9(7) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C13 118.5(7) . . ?
C19 C18 C17 122.6(7) . . ?
C13 C18 C17 118.9(7) . . ?
C20 C19 C18 123.0(8) . . ?
C20 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
C19 C20 C21 117.8(7) . . ?
C19 C20 H20 121.1 . . ?
C21 C20 H20 121.1 . . ?
C12 C21 C20 121.8(7) . . ?
C12 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C23 C22 C27 118.0(7) . . ?
C23 C22 C28 122.7(7) . . ?
C27 C22 C28 119.2(7) . . ?
C23 C22 Ru1 70.8(5) . . ?
C27 C22 Ru1 70.0(4) . . ?
C28 C22 Ru1 127.2(5) . . ?
C22 C23 C24 121.4(7) . . ?
C22 C23 Ru1 71.6(5) . . ?
C24 C23 Ru1 71.2(4) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
Ru1 C23 H23 130.6 . . ?
C25 C24 C23 120.1(7) . . ?
C25 C24 Ru1 72.2(4) . . ?
C23 C24 Ru1 70.4(4) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
Ru1 C24 H24 130.0 . . ?
C24 C25 C26 119.1(7) . . ?
C24 C25 C29 119.5(7) . . ?
C26 C25 C29 121.3(7) . . ?
C24 C25 Ru1 70.1(4) . . ?
C26 C25 Ru1 69.8(4) . . ?
C29 C25 Ru1 132.8(5) . . ?
C27 C26 C25 118.7(7) . . ?
C27 C26 Ru1 70.3(4) . . ?
C25 C26 Ru1 71.4(4) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
Ru1 C26 H26 130.0 . . ?
C26 C27 C22 122.6(7) . . ?
C26 C27 Ru1 72.2(4) . . ?
C22 C27 Ru1 71.4(4) . . ?
C26 C27 H27 118.7 . . ?
C22 C27 H27 118.7 . . ?
Ru1 C27 H27 130.7 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 C30 115.3(7) . . ?
C25 C29 C31 106.8(6) . . ?
C30 C29 C31 110.5(7) . . ?
C25 C29 H29 108.0 . . ?
C30 C29 H29 108.0 . . ?
C31 C29 H29 108.0 . . ?
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 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

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
C7 N1 N2 C8 -2.0(7) . . . . ?
C1 N1 N2 C8 -173.5(6) . . . . ?
C7 N1 C1 C2 41.4(10) . . . . ?
N2 N1 C1 C2 -148.4(7) . . . . ?
C7 N1 C1 C6 -138.2(7) . . . . ?
N2 N1 C1 C6 31.9(9) . . . . ?
C6 C1 C2 C3 1.8(11) . . . . ?
N1 C1 C2 C3 -177.8(6) . . . . ?
C1 C2 C3 C4 -1.2(11) . . . . ?
C2 C3 C4 C5 0.1(12) . . . . ?
C3 C4 C5 C6 0.5(13) . . . . ?
C4 C5 C6 C1 0.1(12) . . . . ?
C2 C1 C6 C5 -1.3(11) . . . . ?
N1 C1 C6 C5 178.3(7) . . . . ?
Ru1 O1 C7 N1 175.2(5) . . . . ?
Ru1 O1 C7 C9 -7.1(10) . . . . ?
N2 N1 C7 O1 179.8(6) . . . . ?
C1 N1 C7 O1 -9.2(10) . . . . ?
N2 N1 C7 C9 1.5(7) . . . . ?
C1 N1 C7 C9 172.5(6) . . . . ?
N1 N2 C8 C9 1.6(8) . . . . ?
N1 N2 C8 C10 -178.2(6) . . . . ?
O1 C7 C9 C11 -1.4(12) . . . . ?
N1 C7 C9 C11 176.6(6) . . . . ?
O1 C7 C9 C8 -178.5(7) . . . . ?
N1 C7 C9 C8 -0.6(7) . . . . ?
N2 C8 C9 C7 -0.7(8) . . . . ?
C10 C8 C9 C7 179.1(7) . . . . ?
N2 C8 C9 C11 -177.4(7) . . . . ?
C10 C8 C9 C11 2.3(13) . . . . ?
Ru1 O2 C11 C9 8.5(10) . . . . ?
Ru1 O2 C11 C12 -171.7(4) . . . . ?
C7 C9 C11 O2 0.9(11) . . . . ?
C8 C9 C11 O2 177.2(7) . . . . ?
C7 C9 C11 C12 -179.0(6) . . . . ?
C8 C9 C11 C12 -2.7(12) . . . . ?
O2 C11 C12 C21 -79.5(9) . . . . ?
C9 C11 C12 C21 100.4(8) . . . . ?
O2 C11 C12 C13 99.2(7) . . . . ?
C9 C11 C12 C13 -81.0(9) . . . . ?
C21 C12 C13 C18 -3.6(10) . . . . ?
C11 C12 C13 C18 177.7(6) . . . . ?
C21 C12 C13 C14 176.3(7) . . . . ?
C11 C12 C13 C14 -2.4(10) . . . . ?
C18 C13 C14 C15 -0.1(11) . . . . ?
C12 C13 C14 C15 180.0(7) . . . . ?
C13 C14 C15 C16 -1.1(12) . . . . ?
C14 C15 C16 C17 0.8(13) . . . . ?
C15 C16 C17 C18 0.7(12) . . . . ?
C12 C13 C18 C19 1.7(10) . . . . ?
C14 C13 C18 C19 -178.3(7) . . . . ?
C12 C13 C18 C17 -178.5(6) . . . . ?
C14 C13 C18 C17 1.6(10) . . . . ?
C16 C17 C18 C19 177.9(7) . . . . ?
C16 C17 C18 C13 -1.9(11) . . . . ?
C13 C18 C19 C20 1.4(11) . . . . ?
C17 C18 C19 C20 -178.4(7) . . . . ?
C18 C19 C20 C21 -2.5(11) . . . . ?
C13 C12 C21 C20 2.6(11) . . . . ?
C11 C12 C21 C20 -178.7(7) . . . . ?
C19 C20 C21 C12 0.5(11) . . . . ?
C27 C22 C23 C24 -0.4(11) . . . . ?
C28 C22 C23 C24 175.5(7) . . . . ?
Ru1 C22 C23 C24 53.1(6) . . . . ?
C27 C22 C23 Ru1 -53.5(6) . . . . ?
C28 C22 C23 Ru1 122.5(7) . . . . ?
C22 C23 C24 C25 1.1(11) . . . . ?
Ru1 C23 C24 C25 54.4(6) . . . . ?
C22 C23 C24 Ru1 -53.3(7) . . . . ?
C23 C24 C25 C26 -2.1(10) . . . . ?
Ru1 C24 C25 C26 51.5(6) . . . . ?
C23 C24 C25 C29 177.8(6) . . . . ?
Ru1 C24 C25 C29 -128.7(6) . . . . ?
C23 C24 C25 Ru1 -53.5(6) . . . . ?
C24 C25 C26 C27 2.3(10) . . . . ?
C29 C25 C26 C27 -177.6(7) . . . . ?
Ru1 C25 C26 C27 53.9(6) . . . . ?
C24 C25 C26 Ru1 -51.6(6) . . . . ?
C29 C25 C26 Ru1 128.5(7) . . . . ?
C25 C26 C27 C22 -1.6(10) . . . . ?
Ru1 C26 C27 C22 52.8(6) . . . . ?
C25 C26 C27 Ru1 -54.4(6) . . . . ?
C23 C22 C27 C26 0.7(11) . . . . ?
C28 C22 C27 C26 -175.4(7) . . . . ?
Ru1 C22 C27 C26 -53.2(6) . . . . ?
C23 C22 C27 Ru1 53.8(6) . . . . ?
C28 C22 C27 Ru1 -122.3(7) . . . . ?
C24 C25 C29 C30 150.2(7) . . . . ?
C26 C25 C29 C30 -30.0(10) . . . . ?
Ru1 C25 C29 C30 60.7(10) . . . . ?
C24 C25 C29 C31 -86.6(9) . . . . ?
C26 C25 C29 C31 93.2(9) . . . . ?
Ru1 C25 C29 C31 -176.1(6) . . . . ?

_refine_diff_density_max         1.702
_refine_diff_density_min         -2.096
_refine_diff_density_rms         0.152


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
####################################################################### 
# 
# 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_complex6
_database_code_depnum_ccdc_archive 'CCDC 1581198'
_audit_update_record             
;
2017-10-20 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H41 N5 O2 P Ru, F6 P'
_chemical_formula_sum            'C37 H41 F6 N5 O2 P2 Ru'
_chemical_formula_weight         864.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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      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                   10.5733(8)
_cell_length_b                   11.3341(13)
_cell_length_c                   16.2898(16)
_cell_angle_alpha                97.731(9)
_cell_angle_beta                 106.620(7)
_cell_angle_gamma                100.180(9)
_cell_volume                     1805.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    150
_cell_measurement_theta_min      3
_cell_measurement_theta_max      22

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.178
_exptl_absorpt_coefficient_mu    0.596
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6710
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker, 2008) was used for absorption correction.
wR2(int) was 0.0650 before and 0.0572 after correction.
The Ration of minimum to maximum transmission is 0.8999.
The λ/2 correction factor is 0.0015.
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23922
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.492
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8225
_reflns_number_gt                6328
_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury 3.9 (CSD, 2016)'
_computing_publication_material  'CIFTab (Sheldrick, 2016)'
_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)+(0.0330P)²+3.3889P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8225
_refine_ls_number_parameters     549
_refine_ls_number_restraints     181
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1162
_refine_ls_wR_factor_gt          0.1028
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.138
_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
Ru1 Ru 0.32320(3) 0.48105(3) 0.25449(2) 0.02067(9) Uani 1 1 d . . . . .
P1 P 0.32480(9) 0.59128(9) 0.14432(6) 0.0193(2) Uani 1 1 d . . . . .
O1 O 0.4979(2) 0.4286(2) 0.23902(16) 0.0238(6) Uani 1 1 d . . . . .
O2 O 0.4508(2) 0.6437(2) 0.33669(16) 0.0228(6) Uani 1 1 d . . . . .
N1 N 0.7175(3) 0.4139(3) 0.3109(2) 0.0205(7) Uani 1 1 d . . . . .
N2 N 0.8316(3) 0.4818(3) 0.3795(2) 0.0232(7) Uani 1 1 d . . . . .
N3 N 0.4269(4) 0.6532(3) 0.0145(2) 0.0310(8) Uani 1 1 d . . . . .
N4 N 0.3573(3) 0.8171(3) 0.0973(2) 0.0291(8) Uani 1 1 d . . . . .
N5 N 0.1825(3) 0.6476(3) -0.0097(2) 0.0333(8) Uani 1 1 d . . . . .
C1 C 0.7244(4) 0.2978(3) 0.2676(2) 0.0204(8) Uani 1 1 d . . . . .
C2 C 0.6105(4) 0.2188(4) 0.2079(3) 0.0288(9) Uani 1 1 d . . . . .
H2 H 0.526373 0.242613 0.193007 0.035 Uiso 1 1 calc R U . . .
C3 C 0.6195(4) 0.1041(4) 0.1696(3) 0.0324(10) Uani 1 1 d . . . . .
H3 H 0.540881 0.049814 0.128915 0.039 Uiso 1 1 calc R U . . .
C4 C 0.7420(5) 0.0683(4) 0.1902(3) 0.0372(11) Uani 1 1 d . . . . .
H4 H 0.747949 -0.009844 0.164177 0.045 Uiso 1 1 calc R U . . .
C5 C 0.8544(5) 0.1484(4) 0.2492(3) 0.0426(12) Uani 1 1 d . . . . .
H5 H 0.938725 0.124855 0.263691 0.051 Uiso 1 1 calc R U . . .
C6 C 0.8475(4) 0.2628(4) 0.2879(3) 0.0323(10) Uani 1 1 d . . . . .
H6 H 0.926624 0.317008 0.328091 0.039 Uiso 1 1 calc R U . . .
C7 C 0.6122(4) 0.4723(3) 0.2981(2) 0.0193(7) Uani 1 1 d . . . . .
C8 C 0.7992(4) 0.5824(3) 0.4081(2) 0.0218(8) Uani 1 1 d . . . . .
C9 C 0.6606(4) 0.5842(3) 0.3611(2) 0.0205(8) Uani 1 1 d . . . . .
C10 C 0.9041(4) 0.6739(4) 0.4819(3) 0.0300(9) Uani 1 1 d . . . . .
H10A H 0.974260 0.634338 0.511844 0.045 Uiso 1 1 calc R U . . .
H10B H 0.861292 0.706495 0.523222 0.045 Uiso 1 1 calc R U . . .
H10C H 0.945171 0.740917 0.458783 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5806(4) 0.6679(3) 0.3718(2) 0.0210(8) Uani 1 1 d . . . . .
C12 C 0.6450(4) 0.7942(4) 0.4260(2) 0.0243(8) Uani 1 1 d . . . . .
C13 C 0.7448(4) 0.8661(4) 0.4035(3) 0.0302(9) Uani 1 1 d . . . . .
H13 H 0.769196 0.835341 0.354403 0.036 Uiso 1 1 calc R U . . .
C14 C 0.8107(4) 0.9843(4) 0.4524(3) 0.0387(11) Uani 1 1 d . . . . .
H14 H 0.878729 1.032880 0.436000 0.046 Uiso 1 1 calc R U . . .
C15 C 0.7773(4) 1.0292(4) 0.5233(3) 0.0376(11) Uani 1 1 d . . . . .
H15 H 0.824510 1.108091 0.556951 0.045 Uiso 1 1 calc R U . . .
C16 C 0.6734(4) 0.9601(4) 0.5475(3) 0.0300(10) Uani 1 1 d . . . . .
C17 C 0.6333(5) 1.0063(4) 0.6194(3) 0.0370(11) Uani 1 1 d . . . . .
H17 H 0.680543 1.084575 0.654148 0.044 Uiso 1 1 calc R U . . .
C18 C 0.5292(5) 0.9417(4) 0.6399(3) 0.0404(12) Uani 1 1 d . . . . .
H18 H 0.502827 0.975975 0.687218 0.049 Uiso 1 1 calc R U . . .
C19 C 0.4604(5) 0.8241(4) 0.5909(3) 0.0353(10) Uani 1 1 d . . . . .
H19 H 0.387736 0.778985 0.605311 0.042 Uiso 1 1 calc R U . . .
C20 C 0.4984(4) 0.7740(4) 0.5221(2) 0.0264(9) Uani 1 1 d . . . . .
H20 H 0.453140 0.693545 0.490693 0.032 Uiso 1 1 calc R U . . .
C21 C 0.6029(4) 0.8401(4) 0.4976(2) 0.0238(8) Uani 1 1 d . . . . .
C22 C 0.4430(4) 0.5751(4) 0.0811(3) 0.0281(9) Uani 1 1 d . . . . .
H22A H 0.537356 0.598608 0.121204 0.034 Uiso 1 1 calc R U . . .
H22B H 0.425194 0.488608 0.051916 0.034 Uiso 1 1 calc R U . . .
C23 C 0.3637(4) 0.7610(3) 0.1741(3) 0.0275(9) Uani 1 1 d . . . . .
H23A H 0.298014 0.786409 0.201677 0.033 Uiso 1 1 calc R U . . .
H23B H 0.455473 0.790604 0.217339 0.033 Uiso 1 1 calc R U . . .
C24 C 0.1667(4) 0.5685(4) 0.0530(3) 0.0284(9) Uani 1 1 d . . . . .
H24A H 0.139232 0.481910 0.022472 0.034 Uiso 1 1 calc R U . . .
H24B H 0.093915 0.586337 0.076401 0.034 Uiso 1 1 calc R U . . .
C25 C 0.4567(4) 0.7840(4) 0.0551(3) 0.0302(9) Uani 1 1 d . . . . .
H25A H 0.459533 0.833362 0.009666 0.036 Uiso 1 1 calc R U . . .
H25B H 0.547751 0.805816 0.099487 0.036 Uiso 1 1 calc R U . . .
C26 C 0.2884(5) 0.6202(4) -0.0477(3) 0.0385(11) Uani 1 1 d . . . . .
H26A H 0.265836 0.531655 -0.072625 0.046 Uiso 1 1 calc R U . . .
H26B H 0.286428 0.664528 -0.096258 0.046 Uiso 1 1 calc R U . . .
C27 C 0.2211(4) 0.7778(4) 0.0325(3) 0.0369(10) Uani 1 1 d . . . . .
H27A H 0.216113 0.827646 -0.013279 0.044 Uiso 1 1 calc R U . . .
H27B H 0.154188 0.794909 0.061699 0.044 Uiso 1 1 calc R U . . .
C28 C 0.1766(4) 0.4912(4) 0.3275(3) 0.0318(10) Uani 1 1 d . . . . .
C29 C 0.1064(4) 0.4670(4) 0.2377(3) 0.0287(9) Uani 1 1 d . . . . .
H29 H 0.047710 0.517573 0.214785 0.034 Uiso 1 1 calc R U . . .
C30 C 0.1213(4) 0.3681(4) 0.1802(3) 0.0301(9) Uani 1 1 d . . . . .
H30 H 0.073629 0.353802 0.119457 0.036 Uiso 1 1 calc R U . . .
C31 C 0.2080(4) 0.2901(4) 0.2136(3) 0.0360(10) Uani 1 1 d . . . . .
C32 C 0.2692(4) 0.3112(4) 0.3059(3) 0.0398(12) Uani 1 1 d . . . . .
H32 H 0.320862 0.256509 0.330288 0.048 Uiso 1 1 calc R U . . .
C33 C 0.2561(4) 0.4073(5) 0.3604(3) 0.0399(11) Uani 1 1 d . . . . .
H33 H 0.300588 0.419000 0.421401 0.048 Uiso 1 1 calc R U . . .
C34 C 0.1660(5) 0.6005(5) 0.3865(3) 0.0460(13) Uani 1 1 d . . . . .
H34A H 0.223169 0.674438 0.379901 0.069 Uiso 1 1 calc R U . . .
H34B H 0.196323 0.590158 0.447252 0.069 Uiso 1 1 calc R U . . .
H34C H 0.071582 0.608240 0.370665 0.069 Uiso 1 1 calc R U . . .
C35 C 0.2324(5) 0.1847(4) 0.1559(4) 0.0515(14) Uani 1 1 d D U . . .
H35A H 0.324125 0.175107 0.189349 0.062 Uiso 0.58(3) 1 calc R U P A 1
H35B H 0.305377 0.147085 0.188342 0.062 Uiso 0.42(3) 1 calc R U P A 2
C36 C 0.2468(6) 0.2103(5) 0.0712(3) 0.0594(16) Uani 1 1 d . . . . .
H36A H 0.161776 0.225503 0.035289 0.089 Uiso 1 1 calc R U . . .
H36B H 0.267728 0.139721 0.040274 0.089 Uiso 1 1 calc R U . . .
H36C H 0.320243 0.282458 0.082278 0.089 Uiso 1 1 calc R U . . .
C37A C 0.1326(17) 0.0657(9) 0.1593(13) 0.054(4) Uani 0.58(3) 1 d D U P A 1
H37A H 0.039043 0.069396 0.129808 0.082 Uiso 0.58(3) 1 calc R U P A 1
H37B H 0.143595 0.059949 0.220365 0.082 Uiso 0.58(3) 1 calc R U P A 1
H37C H 0.153286 -0.006317 0.129921 0.082 Uiso 0.58(3) 1 calc R U P A 1
C37B C 0.0901(19) 0.0866(18) 0.107(2) 0.081(8) Uani 0.42(3) 1 d D U P A 2
H37D H 0.024383 0.127195 0.073403 0.122 Uiso 0.42(3) 1 calc R U P A 2
H37E H 0.055423 0.052788 0.150929 0.122 Uiso 0.42(3) 1 calc R U P A 2
H37F H 0.104279 0.020431 0.067959 0.122 Uiso 0.42(3) 1 calc R U P A 2
P2 P -0.08619(14) 0.75667(11) 0.20089(9) 0.0410(3) Uani 1 1 d D U . . .
F1A F -0.2410(12) 0.7601(17) 0.1749(8) 0.066(3) Uani 0.560(8) 1 d D U P B 1
F2A F 0.0833(7) 0.7681(8) 0.2309(5) 0.0502(19) Uani 0.560(8) 1 d D U P B 1
F3A F -0.0930(9) 0.6723(9) 0.2671(7) 0.081(2) Uani 0.560(8) 1 d D U P B 1
F4A F -0.0748(14) 0.8489(9) 0.1351(5) 0.081(3) Uani 0.560(8) 1 d D U P B 1
F5A F -0.0504(7) 0.8782(7) 0.2765(5) 0.063(2) Uani 0.560(8) 1 d D U P B 1
F6A F -0.0940(7) 0.6496(6) 0.1282(5) 0.076(2) Uani 0.560(8) 1 d D U P B 1
F1B F -0.2386(14) 0.759(2) 0.2054(9) 0.056(3) Uani 0.440(8) 1 d D U P B 2
F2B F 0.0431(12) 0.7288(11) 0.1916(10) 0.077(3) Uani 0.440(8) 1 d D U P B 2
F3B F -0.1311(8) 0.6174(6) 0.2209(5) 0.0373(18) Uani 0.440(8) 1 d D U P B 2
F4B F -0.0658(17) 0.8780(10) 0.1712(9) 0.079(3) Uani 0.440(8) 1 d D U P B 2
F5B F -0.0376(8) 0.8085(10) 0.2981(5) 0.063(3) Uani 0.440(8) 1 d D U P B 2
F6B F -0.1727(14) 0.6825(8) 0.0987(5) 0.089(3) Uani 0.440(8) 1 d D U P B 2


_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 O2 2.106(3) . ?
Ru1 O1 2.108(2) . ?
Ru1 C30 2.191(4) . ?
Ru1 C31 2.198(4) . ?
Ru1 C29 2.204(4) . ?
Ru1 C28 2.215(4) . ?
Ru1 C32 2.247(4) . ?
Ru1 C33 2.248(5) . ?
Ru1 P1 2.3226(11) . ?
P1 C24 1.842(4) . ?
P1 C22 1.851(4) . ?
P1 C23 1.861(4) . ?
O1 C7 1.276(4) . ?
O2 C11 1.289(4) . ?
N1 C7 1.373(4) . ?
N1 N2 1.402(4) . ?
N1 C1 1.431(5) . ?
N2 C8 1.311(5) . ?
N3 C26 1.471(5) . ?
N3 C25 1.479(5) . ?
N3 C22 1.481(5) . ?
N4 C23 1.468(5) . ?
N4 C27 1.471(5) . ?
N4 C25 1.483(5) . ?
N5 C24 1.472(5) . ?
N5 C27 1.474(6) . ?
N5 C26 1.484(6) . ?
C1 C2 1.382(5) . ?
C1 C6 1.391(5) . ?
C2 C3 1.396(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C9 1.430(5) . ?
C8 C9 1.452(5) . ?
C8 C10 1.498(5) . ?
C9 C11 1.404(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.504(5) . ?
C12 C13 1.382(5) . ?
C12 C21 1.431(5) . ?
C13 C14 1.408(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.362(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.416(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.423(6) . ?
C16 C21 1.437(5) . ?
C17 C18 1.360(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.408(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.407(6) . ?
C20 H20 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.402(6) . ?
C28 C33 1.436(6) . ?
C28 C34 1.504(6) . ?
C29 C30 1.422(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.431(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.425(7) . ?
C31 C35 1.523(6) . ?
C32 C33 1.362(7) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.492(8) . ?
C35 C37A 1.577(9) . ?
C35 C37B 1.618(14) . ?
C35 H35A 1.0000 . ?
C35 H35B 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37A H37A 0.9800 . ?
C37A H37B 0.9800 . ?
C37A H37C 0.9800 . ?
C37B H37D 0.9800 . ?
C37B H37E 0.9800 . ?
C37B H37F 0.9800 . ?
P2 F2B 1.500(9) . ?
P2 F5B 1.514(8) . ?
P2 F4B 1.519(11) . ?
P2 F3A 1.543(7) . ?
P2 F6A 1.550(6) . ?
P2 F1A 1.578(11) . ?
P2 F4A 1.609(9) . ?
P2 F5A 1.628(6) . ?
P2 F1B 1.638(14) . ?
P2 F3B 1.669(7) . ?
P2 F6B 1.672(9) . ?
P2 F2A 1.693(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
O2 Ru1 O1 87.95(9) . . ?
O2 Ru1 C30 151.25(13) . . ?
O1 Ru1 C30 120.41(13) . . ?
O2 Ru1 C31 159.49(15) . . ?
O1 Ru1 C31 90.97(13) . . ?
C30 Ru1 C31 38.07(16) . . ?
O2 Ru1 C29 114.02(13) . . ?
O1 Ru1 C29 158.03(13) . . ?
C30 Ru1 C29 37.77(15) . . ?
C31 Ru1 C29 68.41(15) . . ?
O2 Ru1 C28 89.88(13) . . ?
O1 Ru1 C28 150.68(14) . . ?
C30 Ru1 C28 67.88(16) . . ?
C31 Ru1 C28 81.11(16) . . ?
C29 Ru1 C28 36.99(15) . . ?
O2 Ru1 C32 122.13(15) . . ?
O1 Ru1 C32 90.41(14) . . ?
C30 Ru1 C32 66.56(16) . . ?
C31 Ru1 C32 37.37(17) . . ?
C29 Ru1 C32 77.87(15) . . ?
C28 Ru1 C32 66.28(17) . . ?
O2 Ru1 C33 95.20(15) . . ?
O1 Ru1 C33 113.65(14) . . ?
C30 Ru1 C33 78.41(16) . . ?
C31 Ru1 C33 66.56(18) . . ?
C29 Ru1 C33 66.08(16) . . ?
C28 Ru1 C33 37.52(16) . . ?
C32 Ru1 C33 35.27(17) . . ?
O2 Ru1 P1 83.84(8) . . ?
O1 Ru1 P1 87.86(8) . . ?
C30 Ru1 P1 92.07(11) . . ?
C31 Ru1 P1 116.60(13) . . ?
C29 Ru1 P1 94.56(11) . . ?
C28 Ru1 P1 120.95(12) . . ?
C32 Ru1 P1 153.91(13) . . ?
C33 Ru1 P1 158.45(12) . . ?
C24 P1 C22 99.11(19) . . ?
C24 P1 C23 98.57(18) . . ?
C22 P1 C23 98.77(18) . . ?
C24 P1 Ru1 118.23(14) . . ?
C22 P1 Ru1 119.88(13) . . ?
C23 P1 Ru1 118.08(13) . . ?
C7 O1 Ru1 119.7(2) . . ?
C11 O2 Ru1 128.1(2) . . ?
C7 N1 N2 111.5(3) . . ?
C7 N1 C1 130.2(3) . . ?
N2 N1 C1 118.3(3) . . ?
C8 N2 N1 106.4(3) . . ?
C26 N3 C25 108.1(3) . . ?
C26 N3 C22 111.4(3) . . ?
C25 N3 C22 111.5(3) . . ?
C23 N4 C27 110.9(3) . . ?
C23 N4 C25 111.2(3) . . ?
C27 N4 C25 108.6(3) . . ?
C24 N5 C27 111.3(3) . . ?
C24 N5 C26 110.4(3) . . ?
C27 N5 C26 108.5(3) . . ?
C2 C1 C6 119.6(3) . . ?
C2 C1 N1 121.3(3) . . ?
C6 C1 N1 119.1(3) . . ?
C1 C2 C3 119.9(4) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 118.6(4) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 121.5(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.7(4) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
O1 C7 N1 123.0(3) . . ?
O1 C7 C9 130.8(3) . . ?
N1 C7 C9 106.2(3) . . ?
N2 C8 C9 111.6(3) . . ?
N2 C8 C10 118.1(3) . . ?
C9 C8 C10 130.3(3) . . ?
C11 C9 C7 123.8(3) . . ?
C11 C9 C8 131.9(3) . . ?
C7 C9 C8 104.3(3) . . ?
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 . . ?
O2 C11 C9 123.5(3) . . ?
O2 C11 C12 116.1(3) . . ?
C9 C11 C12 120.4(3) . . ?
C13 C12 C21 120.6(4) . . ?
C13 C12 C11 118.0(3) . . ?
C21 C12 C11 121.4(4) . . ?
C12 C13 C14 120.8(4) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 121.0(4) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 122.2(4) . . ?
C15 C16 C21 119.8(4) . . ?
C17 C16 C21 118.0(4) . . ?
C18 C17 C16 121.9(4) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 121.2(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C12 123.7(4) . . ?
C20 C21 C16 118.8(4) . . ?
C12 C21 C16 117.4(4) . . ?
N3 C22 P1 110.8(3) . . ?
N3 C22 H22A 109.5 . . ?
P1 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
P1 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
N4 C23 P1 111.5(3) . . ?
N4 C23 H23A 109.3 . . ?
P1 C23 H23A 109.3 . . ?
N4 C23 H23B 109.3 . . ?
P1 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
N5 C24 P1 111.8(3) . . ?
N5 C24 H24A 109.3 . . ?
P1 C24 H24A 109.3 . . ?
N5 C24 H24B 109.3 . . ?
P1 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
N3 C25 N4 114.2(3) . . ?
N3 C25 H25A 108.7 . . ?
N4 C25 H25A 108.7 . . ?
N3 C25 H25B 108.7 . . ?
N4 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
N3 C26 N5 114.7(3) . . ?
N3 C26 H26A 108.6 . . ?
N5 C26 H26A 108.6 . . ?
N3 C26 H26B 108.6 . . ?
N5 C26 H26B 108.6 . . ?
H26A C26 H26B 107.6 . . ?
N4 C27 N5 114.7(3) . . ?
N4 C27 H27A 108.6 . . ?
N5 C27 H27A 108.6 . . ?
N4 C27 H27B 108.6 . . ?
N5 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C29 C28 C33 117.6(4) . . ?
C29 C28 C34 120.4(4) . . ?
C33 C28 C34 121.9(4) . . ?
C29 C28 Ru1 71.1(2) . . ?
C33 C28 Ru1 72.5(2) . . ?
C34 C28 Ru1 128.0(3) . . ?
C28 C29 C30 121.2(4) . . ?
C28 C29 Ru1 72.0(2) . . ?
C30 C29 Ru1 70.6(2) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
Ru1 C29 H29 130.8 . . ?
C29 C30 C31 120.3(4) . . ?
C29 C30 Ru1 71.6(2) . . ?
C31 C30 Ru1 71.2(2) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
Ru1 C30 H30 129.8 . . ?
C32 C31 C30 117.0(4) . . ?
C32 C31 C35 119.6(4) . . ?
C30 C31 C35 123.3(4) . . ?
C32 C31 Ru1 73.2(3) . . ?
C30 C31 Ru1 70.7(2) . . ?
C35 C31 Ru1 128.4(3) . . ?
C33 C32 C31 122.2(4) . . ?
C33 C32 Ru1 72.4(3) . . ?
C31 C32 Ru1 69.4(2) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
Ru1 C32 H32 132.6 . . ?
C32 C33 C28 121.4(4) . . ?
C32 C33 Ru1 72.3(3) . . ?
C28 C33 Ru1 70.0(2) . . ?
C32 C33 H33 119.3 . . ?
C28 C33 H33 119.3 . . ?
Ru1 C33 H33 131.2 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C31 115.2(4) . . ?
C36 C35 C37A 120.9(8) . . ?
C31 C35 C37A 106.4(6) . . ?
C36 C35 C37B 92.0(14) . . ?
C31 C35 C37B 109.0(7) . . ?
C36 C35 H35A 104.2 . . ?
C31 C35 H35A 104.2 . . ?
C37A C35 H35A 104.2 . . ?
C36 C35 H35B 113.0 . . ?
C31 C35 H35B 113.0 . . ?
C37B C35 H35B 113.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37A H37A 109.5 . . ?
C35 C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C35 C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C35 C37B H37D 109.5 . . ?
C35 C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C35 C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
F2B P2 F5B 99.0(6) . . ?
F2B P2 F4B 94.6(8) . . ?
F5B P2 F4B 96.9(6) . . ?
F3A P2 F6A 92.8(5) . . ?
F3A P2 F1A 95.1(6) . . ?
F6A P2 F1A 99.1(6) . . ?
F3A P2 F4A 177.7(5) . . ?
F6A P2 F4A 89.1(5) . . ?
F1A P2 F4A 86.0(8) . . ?
F3A P2 F5A 91.5(4) . . ?
F6A P2 F5A 169.6(4) . . ?
F1A P2 F5A 89.9(7) . . ?
F4A P2 F5A 86.4(4) . . ?
F2B P2 F1B 169.1(10) . . ?
F5B P2 F1B 85.9(6) . . ?
F4B P2 F1B 94.5(10) . . ?
F2B P2 F3B 90.3(5) . . ?
F5B P2 F3B 89.7(5) . . ?
F4B P2 F3B 171.2(6) . . ?
F1B P2 F3B 80.0(9) . . ?
F2B P2 F6B 91.3(6) . . ?
F5B P2 F6B 166.2(6) . . ?
F4B P2 F6B 91.4(6) . . ?
F1B P2 F6B 82.4(7) . . ?
F3B P2 F6B 81.0(4) . . ?
F3A P2 F2A 88.2(5) . . ?
F6A P2 F2A 85.2(3) . . ?
F1A P2 F2A 174.4(7) . . ?
F4A P2 F2A 90.5(6) . . ?
F5A P2 F2A 85.5(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
C7 N1 N2 C8 -1.2(4) . . . . ?
C1 N1 N2 C8 -179.4(3) . . . . ?
C7 N1 C1 C2 -6.8(6) . . . . ?
N2 N1 C1 C2 171.0(3) . . . . ?
C7 N1 C1 C6 174.9(4) . . . . ?
N2 N1 C1 C6 -7.3(5) . . . . ?
C6 C1 C2 C3 1.0(6) . . . . ?
N1 C1 C2 C3 -177.3(4) . . . . ?
C1 C2 C3 C4 -0.5(7) . . . . ?
C2 C3 C4 C5 -0.1(7) . . . . ?
C3 C4 C5 C6 0.1(8) . . . . ?
C4 C5 C6 C1 0.5(7) . . . . ?
C2 C1 C6 C5 -1.0(6) . . . . ?
N1 C1 C6 C5 177.3(4) . . . . ?
Ru1 O1 C7 N1 155.2(3) . . . . ?
Ru1 O1 C7 C9 -26.0(5) . . . . ?
N2 N1 C7 O1 179.6(3) . . . . ?
C1 N1 C7 O1 -2.5(6) . . . . ?
N2 N1 C7 C9 0.5(4) . . . . ?
C1 N1 C7 C9 178.5(3) . . . . ?
N1 N2 C8 C9 1.4(4) . . . . ?
N1 N2 C8 C10 -179.4(3) . . . . ?
O1 C7 C9 C11 3.9(7) . . . . ?
N1 C7 C9 C11 -177.1(4) . . . . ?
O1 C7 C9 C8 -178.6(4) . . . . ?
N1 C7 C9 C8 0.3(4) . . . . ?
N2 C8 C9 C11 176.0(4) . . . . ?
C10 C8 C9 C11 -3.0(7) . . . . ?
N2 C8 C9 C7 -1.1(4) . . . . ?
C10 C8 C9 C7 179.8(4) . . . . ?
Ru1 O2 C11 C9 -1.1(5) . . . . ?
Ru1 O2 C11 C12 178.4(2) . . . . ?
C7 C9 C11 O2 12.0(6) . . . . ?
C8 C9 C11 O2 -164.7(4) . . . . ?
C7 C9 C11 C12 -167.5(4) . . . . ?
C8 C9 C11 C12 15.8(6) . . . . ?
O2 C11 C12 C13 -123.0(4) . . . . ?
C9 C11 C12 C13 56.6(5) . . . . ?
O2 C11 C12 C21 55.8(5) . . . . ?
C9 C11 C12 C21 -124.6(4) . . . . ?
C21 C12 C13 C14 2.3(6) . . . . ?
C11 C12 C13 C14 -178.9(4) . . . . ?
C12 C13 C14 C15 0.4(7) . . . . ?
C13 C14 C15 C16 -2.0(7) . . . . ?
C14 C15 C16 C17 -177.9(4) . . . . ?
C14 C15 C16 C21 0.9(6) . . . . ?
C15 C16 C17 C18 176.9(4) . . . . ?
C21 C16 C17 C18 -1.8(6) . . . . ?
C16 C17 C18 C19 1.9(7) . . . . ?
C17 C18 C19 C20 0.0(6) . . . . ?
C18 C19 C20 C21 -2.0(6) . . . . ?
C19 C20 C21 C12 -178.8(4) . . . . ?
C19 C20 C21 C16 2.0(5) . . . . ?
C13 C12 C21 C20 177.4(4) . . . . ?
C11 C12 C21 C20 -1.4(5) . . . . ?
C13 C12 C21 C16 -3.4(5) . . . . ?
C11 C12 C21 C16 177.9(3) . . . . ?
C15 C16 C21 C20 -178.9(4) . . . . ?
C17 C16 C21 C20 -0.2(5) . . . . ?
C15 C16 C21 C12 1.8(5) . . . . ?
C17 C16 C21 C12 -179.4(3) . . . . ?
C26 N3 C22 P1 -60.0(4) . . . . ?
C25 N3 C22 P1 60.9(4) . . . . ?
C24 P1 C22 N3 49.8(3) . . . . ?
C23 P1 C22 N3 -50.4(3) . . . . ?
Ru1 P1 C22 N3 180.0(2) . . . . ?
C27 N4 C23 P1 60.5(4) . . . . ?
C25 N4 C23 P1 -60.4(4) . . . . ?
C24 P1 C23 N4 -50.0(3) . . . . ?
C22 P1 C23 N4 50.6(3) . . . . ?
Ru1 P1 C23 N4 -178.5(2) . . . . ?
C27 N5 C24 P1 -59.9(4) . . . . ?
C26 N5 C24 P1 60.6(4) . . . . ?
C22 P1 C24 N5 -50.8(3) . . . . ?
C23 P1 C24 N5 49.6(3) . . . . ?
Ru1 P1 C24 N5 178.0(2) . . . . ?
C26 N3 C25 N4 55.2(4) . . . . ?
C22 N3 C25 N4 -67.6(4) . . . . ?
C23 N4 C25 N3 67.2(4) . . . . ?
C27 N4 C25 N3 -55.1(4) . . . . ?
C25 N3 C26 N5 -55.1(5) . . . . ?
C22 N3 C26 N5 67.8(4) . . . . ?
C24 N5 C26 N3 -67.5(4) . . . . ?
C27 N5 C26 N3 54.6(5) . . . . ?
C23 N4 C27 N5 -67.8(4) . . . . ?
C25 N4 C27 N5 54.6(5) . . . . ?
C24 N5 C27 N4 67.4(5) . . . . ?
C26 N5 C27 N4 -54.2(5) . . . . ?
C33 C28 C29 C30 -4.6(6) . . . . ?
C34 C28 C29 C30 176.4(4) . . . . ?
Ru1 C28 C29 C30 52.8(3) . . . . ?
C33 C28 C29 Ru1 -57.4(3) . . . . ?
C34 C28 C29 Ru1 123.6(4) . . . . ?
C28 C29 C30 C31 0.7(6) . . . . ?
Ru1 C29 C30 C31 54.1(3) . . . . ?
C28 C29 C30 Ru1 -53.4(3) . . . . ?
C29 C30 C31 C32 4.2(6) . . . . ?
Ru1 C30 C31 C32 58.5(3) . . . . ?
C29 C30 C31 C35 -178.2(4) . . . . ?
Ru1 C30 C31 C35 -123.9(4) . . . . ?
C29 C30 C31 Ru1 -54.3(3) . . . . ?
C30 C31 C32 C33 -5.4(6) . . . . ?
C35 C31 C32 C33 176.9(4) . . . . ?
Ru1 C31 C32 C33 51.8(4) . . . . ?
C30 C31 C32 Ru1 -57.2(3) . . . . ?
C35 C31 C32 Ru1 125.1(4) . . . . ?
C31 C32 C33 C28 1.5(7) . . . . ?
Ru1 C32 C33 C28 52.1(4) . . . . ?
C31 C32 C33 Ru1 -50.5(4) . . . . ?
C29 C28 C33 C32 3.6(6) . . . . ?
C34 C28 C33 C32 -177.5(4) . . . . ?
Ru1 C28 C33 C32 -53.1(4) . . . . ?
C29 C28 C33 Ru1 56.7(3) . . . . ?
C34 C28 C33 Ru1 -124.4(4) . . . . ?
C32 C31 C35 C36 -142.4(5) . . . . ?
C30 C31 C35 C36 40.0(6) . . . . ?
Ru1 C31 C35 C36 -50.9(6) . . . . ?
C32 C31 C35 C37A 80.7(10) . . . . ?
C30 C31 C35 C37A -96.9(10) . . . . ?
Ru1 C31 C35 C37A 172.2(9) . . . . ?
C32 C31 C35 C37B 115.9(16) . . . . ?
C30 C31 C35 C37B -61.7(16) . . . . ?
Ru1 C31 C35 C37B -152.7(16) . . . . ?

_refine_diff_density_max         1.545
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.104

####################################################################### 
# 
# 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_complex4
_database_code_depnum_ccdc_archive 'CCDC 1581197'
_audit_update_record             
;
2017-10-20 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H33 Cl N2 O2 Ru'
_chemical_formula_sum            'C33 H33 Cl N2 O2 Ru'
_chemical_formula_weight         626.13

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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.815(2)
_cell_length_b                   15.2054(13)
_cell_length_c                   29.897(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6280.2(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    89
_cell_measurement_theta_min      3
_cell_measurement_theta_max      22

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             2576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.262
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    0.614
_shelx_estimated_absorpt_T_min   0.856
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5816
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker, 2008) was used for absorption correction.
wR2(int) was 0.1197 before and 0.1029 after correction.
The Ration of minimum to maximum transmission is 0.7805.
The λ/2 correction factor is 0.0015.
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60975
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_av_R_equivalents  0.1384
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.413
_diffrn_reflns_theta_max         25.212
_diffrn_reflns_theta_full        25.212
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5659
_reflns_number_gt                4147
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Mercury 3.9 (CSD, 2016)'
_computing_publication_material  'CIFTab (Sheldrick, 2016)'
_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)+(0.0001P)²+152.2641P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00061(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5659
_refine_ls_number_parameters     360
_refine_ls_number_restraints     228
_refine_ls_R_factor_all          0.1419
_refine_ls_R_factor_gt           0.1083
_refine_ls_wR_factor_ref         0.2338
_refine_ls_wR_factor_gt          0.2212
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_restrained_S_all      1.241
_refine_ls_shift/su_max          0.007
_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 0.38338(6) 0.18187(6) 0.44367(3) 0.0172(3) Uani 1 1 d . . . . .
Cl1 Cl 0.3404(2) 0.32830(17) 0.46872(9) 0.0240(6) Uani 1 1 d . . . . .
O1 O 0.2844(5) 0.2059(4) 0.3910(2) 0.0183(17) Uani 1 1 d . . . . .
O2 O 0.4904(5) 0.2470(5) 0.4048(2) 0.0192(17) Uani 1 1 d . . . . .
N1 N 0.2284(6) 0.2989(5) 0.3343(3) 0.017(2) Uani 1 1 d . . . . .
N2 N 0.2649(6) 0.3700(6) 0.3076(3) 0.019(2) Uani 1 1 d . . . . .
C1 C 0.1287(8) 0.2771(7) 0.3309(4) 0.021(2) Uani 1 1 d . U . . .
C2 C 0.0950(8) 0.1963(7) 0.3474(4) 0.021(2) Uani 1 1 d . U . . .
H2 H 0.137771 0.154608 0.360434 0.025 Uiso 1 1 calc R U . . .
C3 C -0.0032(8) 0.1799(9) 0.3440(4) 0.029(2) Uani 1 1 d . U . . .
H3 H -0.026756 0.124528 0.353873 0.035 Uiso 1 1 calc R U . . .
C4 C -0.0681(9) 0.2392(9) 0.3272(4) 0.032(2) Uani 1 1 d . U . . .
H4 H -0.135279 0.225887 0.326545 0.038 Uiso 1 1 calc R U . . .
C5 C -0.0337(9) 0.3203(9) 0.3107(4) 0.035(2) Uani 1 1 d . U . . .
H5 H -0.077570 0.361991 0.298504 0.042 Uiso 1 1 calc R U . . .
C6 C 0.0649(8) 0.3391(8) 0.3125(4) 0.028(2) Uani 1 1 d . U . . .
H6 H 0.088714 0.393503 0.301358 0.033 Uiso 1 1 calc R U . . .
C7 C 0.2975(7) 0.2676(7) 0.3626(4) 0.019(2) Uani 1 1 d . U . . .
C8 C 0.3581(8) 0.3774(7) 0.3183(4) 0.021(2) Uani 1 1 d . U . . .
C9 C 0.3856(8) 0.3158(8) 0.3531(3) 0.0205(19) Uani 1 1 d . U . . .
C10 C 0.4160(9) 0.4488(8) 0.2961(4) 0.030(3) Uani 1 1 d . U . . .
H10A H 0.375333 0.479420 0.274266 0.045 Uiso 1 1 calc R U . . .
H10B H 0.471870 0.422737 0.280920 0.045 Uiso 1 1 calc R U . . .
H10C H 0.438457 0.490656 0.318784 0.045 Uiso 1 1 calc R U . . .
C11 C 0.4759(8) 0.3001(7) 0.3725(4) 0.020(2) Uani 1 1 d . U . . .
C12 C 0.5641(8) 0.3459(7) 0.3548(4) 0.020(2) Uani 1 1 d . U . . .
C13 C 0.6133(8) 0.3154(8) 0.3182(4) 0.026(2) Uani 1 1 d . U . . .
H13 H 0.592784 0.262665 0.304015 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6957(9) 0.3622(8) 0.3008(4) 0.031(2) Uani 1 1 d . U . . .
H14 H 0.729124 0.340732 0.275300 0.037 Uiso 1 1 calc R U . . .
C15 C 0.7259(8) 0.4387(8) 0.3217(4) 0.029(2) Uani 1 1 d . U . . .
H15 H 0.780445 0.469269 0.310091 0.034 Uiso 1 1 calc R U . . .
C16 C 0.6776(7) 0.4729(7) 0.3599(4) 0.022(2) Uani 1 1 d . U . . .
C17 C 0.7089(8) 0.5498(8) 0.3830(4) 0.028(2) Uani 1 1 d . U . . .
H17 H 0.763173 0.581341 0.371925 0.033 Uiso 1 1 calc R U . . .
C18 C 0.6633(8) 0.5793(8) 0.4205(4) 0.028(2) Uani 1 1 d . U . . .
H18 H 0.686706 0.630240 0.435429 0.033 Uiso 1 1 calc R U . . .
C19 C 0.5815(8) 0.5346(7) 0.4373(4) 0.025(2) Uani 1 1 d . U . . .
H19 H 0.548980 0.555884 0.463097 0.030 Uiso 1 1 calc R U . . .
C20 C 0.5481(8) 0.4581(7) 0.4155(4) 0.020(2) Uani 1 1 d . U . . .
H20 H 0.492532 0.428466 0.426567 0.024 Uiso 1 1 calc R U . . .
C21 C 0.5963(7) 0.4255(7) 0.3778(4) 0.0161(19) Uani 1 1 d . U . . .
C22 C 0.2930(8) 0.0785(7) 0.4720(4) 0.017(2) Uani 1 1 d . U . . .
C23 C 0.3351(8) 0.1262(7) 0.5080(4) 0.020(2) Uani 1 1 d . U . . .
C24 C 0.4394(8) 0.1408(7) 0.5086(4) 0.020(2) Uani 1 1 d . U . . .
C25 C 0.4983(7) 0.1055(7) 0.4747(4) 0.018(2) Uani 1 1 d . U . . .
C26 C 0.4566(8) 0.0543(7) 0.4388(4) 0.021(2) Uani 1 1 d . U . . .
C27 C 0.3531(7) 0.0409(7) 0.4361(4) 0.020(2) Uani 1 1 d . U . . .
C28 C 0.1840(8) 0.0723(8) 0.4663(4) 0.026(3) Uani 1 1 d . U . . .
H28A H 0.152418 0.114633 0.486293 0.039 Uiso 1 1 calc R U . . .
H28B H 0.162404 0.012712 0.473765 0.039 Uiso 1 1 calc R U . . .
H28C H 0.166797 0.085707 0.435256 0.039 Uiso 1 1 calc R U . . .
C29 C 0.2728(9) 0.1650(8) 0.5440(4) 0.031(3) Uani 1 1 d . U . . .
H29A H 0.204566 0.159274 0.535657 0.046 Uiso 1 1 calc R U . . .
H29B H 0.288892 0.227361 0.547814 0.046 Uiso 1 1 calc R U . . .
H29C H 0.284382 0.133779 0.572221 0.046 Uiso 1 1 calc R U . . .
C30 C 0.4826(10) 0.1994(8) 0.5455(4) 0.036(3) Uani 1 1 d . U . . .
H30A H 0.463174 0.176892 0.574841 0.054 Uiso 1 1 calc R U . . .
H30B H 0.458787 0.259722 0.541879 0.054 Uiso 1 1 calc R U . . .
H30C H 0.553366 0.199008 0.543190 0.054 Uiso 1 1 calc R U . . .
C31 C 0.6058(8) 0.1250(8) 0.4729(4) 0.028(3) Uani 1 1 d . U . . .
H31A H 0.621936 0.169576 0.495356 0.043 Uiso 1 1 calc R U . . .
H31B H 0.622676 0.147013 0.443073 0.043 Uiso 1 1 calc R U . . .
H31C H 0.642299 0.071077 0.479011 0.043 Uiso 1 1 calc R U . . .
C32 C 0.5211(9) 0.0206(8) 0.4014(4) 0.029(3) Uani 1 1 d . U . . .
H32A H 0.490433 -0.030359 0.387173 0.044 Uiso 1 1 calc R U . . .
H32B H 0.583922 0.003119 0.413802 0.044 Uiso 1 1 calc R U . . .
H32C H 0.530570 0.067112 0.379187 0.044 Uiso 1 1 calc R U . . .
C33 C 0.3057(9) -0.0074(8) 0.3992(4) 0.031(3) Uani 1 1 d . U . . .
H33A H 0.338163 0.006420 0.370914 0.047 Uiso 1 1 calc R U . . .
H33B H 0.237502 0.010006 0.397342 0.047 Uiso 1 1 calc R U . . .
H33C H 0.309925 -0.070791 0.404870 0.047 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 O1 2.118(7) . ?
Ru1 O2 2.124(7) . ?
Ru1 C25 2.175(10) . ?
Ru1 C22 2.179(10) . ?
Ru1 C24 2.181(11) . ?
Ru1 C26 2.192(10) . ?
Ru1 C27 2.195(10) . ?
Ru1 C23 2.205(10) . ?
Ru1 Cl1 2.423(3) . ?
O1 C7 1.278(13) . ?
O2 C11 1.275(13) . ?
N1 C7 1.361(13) . ?
N1 C1 1.421(14) . ?
N1 N2 1.435(12) . ?
N2 C8 1.332(14) . ?
C1 C6 1.404(16) . ?
C1 C2 1.405(15) . ?
C2 C3 1.382(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.367(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(16) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C9 1.448(15) . ?
C8 C9 1.451(15) . ?
C8 C10 1.502(15) . ?
C9 C11 1.395(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.500(15) . ?
C12 C13 1.369(15) . ?
C12 C21 1.462(15) . ?
C13 C14 1.439(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.423(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.424(16) . ?
C16 C21 1.438(14) . ?
C17 C18 1.362(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.412(16) . ?
C18 H18 0.9500 . ?
C19 C20 1.409(16) . ?
C19 H19 0.9500 . ?
C20 C21 1.400(15) . ?
C20 H20 0.9500 . ?
C22 C23 1.424(15) . ?
C22 C27 1.472(15) . ?
C22 C28 1.519(14) . ?
C23 C24 1.458(15) . ?
C23 C29 1.499(15) . ?
C24 C25 1.405(15) . ?
C24 C30 1.538(16) . ?
C25 C26 1.446(15) . ?
C25 C31 1.516(15) . ?
C26 C27 1.447(15) . ?
C26 C32 1.519(15) . ?
C27 C33 1.478(16) . ?
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 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
O1 Ru1 O2 87.8(3) . . ?
O1 Ru1 C25 151.7(4) . . ?
O2 Ru1 C25 88.5(3) . . ?
O1 Ru1 C22 92.5(3) . . ?
O2 Ru1 C22 161.3(4) . . ?
C25 Ru1 C22 82.3(4) . . ?
O1 Ru1 C24 160.2(4) . . ?
O2 Ru1 C24 111.9(4) . . ?
C25 Ru1 C24 37.6(4) . . ?
C22 Ru1 C24 69.6(4) . . ?
O1 Ru1 C26 113.6(4) . . ?
O2 Ru1 C26 93.2(3) . . ?
C25 Ru1 C26 38.7(4) . . ?
C22 Ru1 C26 69.6(4) . . ?
C24 Ru1 C26 69.0(4) . . ?
O1 Ru1 C27 88.2(3) . . ?
O2 Ru1 C27 122.1(3) . . ?
C25 Ru1 C27 70.2(4) . . ?
C22 Ru1 C27 39.3(4) . . ?
C24 Ru1 C27 83.1(4) . . ?
C26 Ru1 C27 38.5(4) . . ?
O1 Ru1 C23 121.3(4) . . ?
O2 Ru1 C23 150.0(4) . . ?
C25 Ru1 C23 69.1(4) . . ?
C22 Ru1 C23 37.9(4) . . ?
C24 Ru1 C23 38.8(4) . . ?
C26 Ru1 C23 81.8(4) . . ?
C27 Ru1 C23 70.0(4) . . ?
O1 Ru1 Cl1 85.0(2) . . ?
O2 Ru1 Cl1 84.9(2) . . ?
C25 Ru1 Cl1 122.5(3) . . ?
C22 Ru1 Cl1 113.7(3) . . ?
C24 Ru1 Cl1 94.3(3) . . ?
C26 Ru1 Cl1 161.2(3) . . ?
C27 Ru1 Cl1 151.9(3) . . ?
C23 Ru1 Cl1 90.5(3) . . ?
C7 O1 Ru1 121.9(6) . . ?
C11 O2 Ru1 126.9(7) . . ?
C7 N1 C1 130.1(9) . . ?
C7 N1 N2 111.3(8) . . ?
C1 N1 N2 118.4(8) . . ?
C8 N2 N1 105.6(8) . . ?
C6 C1 C2 121.1(10) . . ?
C6 C1 N1 118.7(10) . . ?
C2 C1 N1 120.1(9) . . ?
C3 C2 C1 117.2(11) . . ?
C3 C2 H2 121.4 . . ?
C1 C2 H2 121.4 . . ?
C4 C3 C2 123.5(12) . . ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C3 C4 C5 118.9(11) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 119.7(12) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 119.4(11) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
O1 C7 N1 124.7(9) . . ?
O1 C7 C9 128.3(10) . . ?
N1 C7 C9 106.9(9) . . ?
N2 C8 C9 111.8(9) . . ?
N2 C8 C10 118.0(10) . . ?
C9 C8 C10 130.0(10) . . ?
C11 C9 C7 125.7(10) . . ?
C11 C9 C8 130.0(10) . . ?
C7 C9 C8 104.3(9) . . ?
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 . . ?
O2 C11 C9 124.3(10) . . ?
O2 C11 C12 115.7(9) . . ?
C9 C11 C12 120.0(9) . . ?
C13 C12 C21 120.4(10) . . ?
C13 C12 C11 122.0(10) . . ?
C21 C12 C11 117.7(9) . . ?
C12 C13 C14 120.9(12) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 119.5(11) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 121.8(11) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 123.1(10) . . ?
C17 C16 C21 117.9(10) . . ?
C15 C16 C21 118.8(10) . . ?
C18 C17 C16 122.0(11) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 120.2(11) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 119.7(11) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 120.6(10) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C16 119.5(10) . . ?
C20 C21 C12 121.9(10) . . ?
C16 C21 C12 118.5(10) . . ?
C23 C22 C27 121.3(10) . . ?
C23 C22 C28 121.4(10) . . ?
C27 C22 C28 117.0(10) . . ?
C23 C22 Ru1 72.1(6) . . ?
C27 C22 Ru1 71.0(6) . . ?
C28 C22 Ru1 124.7(7) . . ?
C22 C23 C24 119.3(10) . . ?
C22 C23 C29 120.7(10) . . ?
C24 C23 C29 119.9(10) . . ?
C22 C23 Ru1 70.0(6) . . ?
C24 C23 Ru1 69.7(6) . . ?
C29 C23 Ru1 130.5(8) . . ?
C25 C24 C23 120.3(10) . . ?
C25 C24 C30 120.9(10) . . ?
C23 C24 C30 118.7(10) . . ?
C25 C24 Ru1 70.9(6) . . ?
C23 C24 Ru1 71.5(6) . . ?
C30 C24 Ru1 127.6(8) . . ?
C24 C25 C26 120.7(10) . . ?
C24 C25 C31 121.2(10) . . ?
C26 C25 C31 117.9(10) . . ?
C24 C25 Ru1 71.4(6) . . ?
C26 C25 Ru1 71.3(6) . . ?
C31 C25 Ru1 126.5(7) . . ?
C27 C26 C25 120.8(10) . . ?
C27 C26 C32 119.4(10) . . ?
C25 C26 C32 119.7(10) . . ?
C27 C26 Ru1 70.9(6) . . ?
C25 C26 Ru1 70.0(6) . . ?
C32 C26 Ru1 128.2(8) . . ?
C26 C27 C22 117.4(10) . . ?
C26 C27 C33 123.4(10) . . ?
C22 C27 C33 119.2(10) . . ?
C26 C27 Ru1 70.6(6) . . ?
C22 C27 Ru1 69.7(6) . . ?
C33 C27 Ru1 130.4(8) . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C23 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 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 H33A 109.5 . . ?
C27 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C27 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

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
C7 N1 N2 C8 3.5(11) . . . . ?
C1 N1 N2 C8 178.3(9) . . . . ?
C7 N1 C1 C6 155.3(11) . . . . ?
N2 N1 C1 C6 -18.3(14) . . . . ?
C7 N1 C1 C2 -21.9(16) . . . . ?
N2 N1 C1 C2 164.4(9) . . . . ?
C6 C1 C2 C3 1.3(16) . . . . ?
N1 C1 C2 C3 178.5(10) . . . . ?
C1 C2 C3 C4 -2.7(18) . . . . ?
C2 C3 C4 C5 2.5(19) . . . . ?
C3 C4 C5 C6 -0.9(19) . . . . ?
C4 C5 C6 C1 -0.3(19) . . . . ?
C2 C1 C6 C5 0.1(18) . . . . ?
N1 C1 C6 C5 -177.1(11) . . . . ?
Ru1 O1 C7 N1 -165.0(8) . . . . ?
Ru1 O1 C7 C9 16.4(15) . . . . ?
C1 N1 C7 O1 4.1(18) . . . . ?
N2 N1 C7 O1 178.1(10) . . . . ?
C1 N1 C7 C9 -177.1(10) . . . . ?
N2 N1 C7 C9 -3.1(11) . . . . ?
N1 N2 C8 C9 -2.5(12) . . . . ?
N1 N2 C8 C10 -178.7(9) . . . . ?
O1 C7 C9 C11 3.4(19) . . . . ?
N1 C7 C9 C11 -175.4(10) . . . . ?
O1 C7 C9 C8 -179.8(11) . . . . ?
N1 C7 C9 C8 1.4(12) . . . . ?
N2 C8 C9 C11 177.4(11) . . . . ?
C10 C8 C9 C11 -7(2) . . . . ?
N2 C8 C9 C7 0.7(13) . . . . ?
C10 C8 C9 C7 176.4(12) . . . . ?
Ru1 O2 C11 C9 -8.9(15) . . . . ?
Ru1 O2 C11 C12 172.3(7) . . . . ?
C7 C9 C11 O2 -8.0(18) . . . . ?
C8 C9 C11 O2 176.0(11) . . . . ?
C7 C9 C11 C12 170.8(10) . . . . ?
C8 C9 C11 C12 -5.2(18) . . . . ?
O2 C11 C12 C13 96.3(13) . . . . ?
C9 C11 C12 C13 -82.6(14) . . . . ?
O2 C11 C12 C21 -84.1(12) . . . . ?
C9 C11 C12 C21 97.0(12) . . . . ?
C21 C12 C13 C14 -1.8(16) . . . . ?
C11 C12 C13 C14 177.8(10) . . . . ?
C12 C13 C14 C15 0.4(17) . . . . ?
C13 C14 C15 C16 -0.1(18) . . . . ?
C14 C15 C16 C17 177.7(11) . . . . ?
C14 C15 C16 C21 1.2(17) . . . . ?
C15 C16 C17 C18 -177.6(11) . . . . ?
C21 C16 C17 C18 -1.1(16) . . . . ?
C16 C17 C18 C19 -1.1(17) . . . . ?
C17 C18 C19 C20 1.2(16) . . . . ?
C18 C19 C20 C21 0.9(16) . . . . ?
C19 C20 C21 C16 -3.0(15) . . . . ?
C19 C20 C21 C12 179.4(10) . . . . ?
C17 C16 C21 C20 3.1(15) . . . . ?
C15 C16 C21 C20 179.8(10) . . . . ?
C17 C16 C21 C12 -179.3(10) . . . . ?
C15 C16 C21 C12 -2.6(15) . . . . ?
C13 C12 C21 C20 -179.5(10) . . . . ?
C11 C12 C21 C20 0.9(15) . . . . ?
C13 C12 C21 C16 2.9(15) . . . . ?
C11 C12 C21 C16 -176.7(9) . . . . ?
C27 C22 C23 C24 2.1(15) . . . . ?
C28 C22 C23 C24 -171.3(10) . . . . ?
Ru1 C22 C23 C24 -51.1(9) . . . . ?
C27 C22 C23 C29 179.2(10) . . . . ?
C28 C22 C23 C29 5.8(15) . . . . ?
Ru1 C22 C23 C29 126.0(10) . . . . ?
C27 C22 C23 Ru1 53.2(9) . . . . ?
C28 C22 C23 Ru1 -120.2(10) . . . . ?
C22 C23 C24 C25 -2.2(15) . . . . ?
C29 C23 C24 C25 -179.4(10) . . . . ?
Ru1 C23 C24 C25 -53.5(9) . . . . ?
C22 C23 C24 C30 174.6(10) . . . . ?
C29 C23 C24 C30 -2.5(15) . . . . ?
Ru1 C23 C24 C30 123.3(10) . . . . ?
C22 C23 C24 Ru1 51.3(9) . . . . ?
C29 C23 C24 Ru1 -125.9(10) . . . . ?
C23 C24 C25 C26 0.1(15) . . . . ?
C30 C24 C25 C26 -176.7(10) . . . . ?
Ru1 C24 C25 C26 -53.6(9) . . . . ?
C23 C24 C25 C31 175.7(10) . . . . ?
C30 C24 C25 C31 -1.0(16) . . . . ?
Ru1 C24 C25 C31 122.0(10) . . . . ?
C23 C24 C25 Ru1 53.7(9) . . . . ?
C30 C24 C25 Ru1 -123.0(10) . . . . ?
C24 C25 C26 C27 2.1(15) . . . . ?
C31 C25 C26 C27 -173.6(10) . . . . ?
Ru1 C25 C26 C27 -51.5(9) . . . . ?
C24 C25 C26 C32 177.1(10) . . . . ?
C31 C25 C26 C32 1.3(14) . . . . ?
Ru1 C25 C26 C32 123.4(10) . . . . ?
C24 C25 C26 Ru1 53.7(9) . . . . ?
C31 C25 C26 Ru1 -122.1(9) . . . . ?
C25 C26 C27 C22 -2.2(15) . . . . ?
C32 C26 C27 C22 -177.2(9) . . . . ?
Ru1 C26 C27 C22 -53.4(8) . . . . ?
C25 C26 C27 C33 177.3(10) . . . . ?
C32 C26 C27 C33 2.4(16) . . . . ?
Ru1 C26 C27 C33 126.2(10) . . . . ?
C25 C26 C27 Ru1 51.2(9) . . . . ?
C32 C26 C27 Ru1 -123.8(10) . . . . ?
C23 C22 C27 C26 0.1(15) . . . . ?
C28 C22 C27 C26 173.8(9) . . . . ?
Ru1 C22 C27 C26 53.8(8) . . . . ?
C23 C22 C27 C33 -179.5(10) . . . . ?
C28 C22 C27 C33 -5.8(14) . . . . ?
Ru1 C22 C27 C33 -125.7(9) . . . . ?
C23 C22 C27 Ru1 -53.7(9) . . . . ?
C28 C22 C27 Ru1 120.0(9) . . . . ?

_refine_diff_density_max         1.444
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.179



loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 1581196'
_audit_update_record             
;
2017-10-20 deposited with the CCDC.
2017-12-07 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         'C29 H31 Cl N2 O2 Ru'
_chemical_formula_sum            'C29 H31 Cl N2 O2 Ru'
_chemical_formula_weight         576.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.1807(7)
_cell_length_b                   16.3923(18)
_cell_length_c                   19.3118(18)
_cell_angle_alpha                90
_cell_angle_beta                 96.340(7)
_cell_angle_gamma                90
_cell_volume                     2573.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    8000
_cell_measurement_theta_min      2.05
_cell_measurement_theta_max      28.70

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.742
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'phi oscillation'
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_reflns_number            38622
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.634
_diffrn_reflns_theta_max         29.241
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6987
_reflns_number_gt                4767
_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       'EXPOSE (Stoe IPDS Software, 2000)'
_computing_cell_refinement       'CELL (Stoe IPDS Software, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe IPDS Software, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections. The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement. R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²] 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         6987
_refine_ls_number_parameters     323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.0629
_refine_ls_wR_factor_gt          0.0572
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_restrained_S_all      0.877
_refine_ls_shift/su_max          0.003
_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 0.3533(4) 1.10662(19) 0.17612(15) 0.0326(7) Uani 1 1 d . . . . .
H1 H 0.2725 1.1346 0.1969 0.039 Uiso 1 1 calc R U . . .
C2 C 0.4843(4) 1.14892(19) 0.15418(15) 0.0350(7) Uani 1 1 d . . . . .
H2 H 0.4903 1.2053 0.1593 0.042 Uiso 1 1 calc R U . . .
C3 C 0.6067(4) 1.10747(19) 0.12467(15) 0.0334(7) Uani 1 1 d . . . . .
H3 H 0.6959 1.1359 0.1107 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5965(4) 1.02373(19) 0.11600(14) 0.0318(7) Uani 1 1 d . . . . .
H4 H 0.6786 0.9960 0.0960 0.038 Uiso 1 1 calc R U . . .
C5 C 0.4642(3) 0.98110(17) 0.13700(13) 0.0266(6) Uani 1 1 d . . . . .
H5 H 0.4576 0.9249 0.1308 0.032 Uiso 1 1 calc R U . . .
C6 C 0.3413(3) 1.02220(17) 0.16731(12) 0.0228(5) Uani 1 1 d . . . . .
C7 C 0.2065(3) 0.97629(15) 0.19585(12) 0.0222(5) Uani 1 1 d . . . . .
C8 C 0.0985(3) 0.92431(17) 0.15491(11) 0.0218(5) Uani 1 1 d . . . . .
C9 C -0.0361(3) 0.88335(14) 0.18077(12) 0.0198(5) Uani 1 1 d . . . . .
C10 C -0.2809(3) 0.81074(15) 0.11749(12) 0.0224(5) Uani 1 1 d . . . . .
C11 C -0.3516(3) 0.78404(16) 0.17591(13) 0.0289(6) Uani 1 1 d . . . . .
H11 H -0.2930 0.7871 0.2199 0.035 Uiso 1 1 calc R U . . .
C12 C -0.5097(4) 0.75294(18) 0.16784(15) 0.0345(7) Uani 1 1 d . . . . .
H12 H -0.5583 0.7363 0.2068 0.041 Uiso 1 1 calc R U . . .
C13 C -0.5965(4) 0.74635(18) 0.10220(15) 0.0359(7) Uani 1 1 d . . . . .
H13 H -0.7031 0.7257 0.0973 0.043 Uiso 1 1 calc R U . . .
C14 C -0.5239(4) 0.77064(17) 0.04395(14) 0.0313(6) Uani 1 1 d . . . . .
H14 H -0.5810 0.7648 -0.0002 0.038 Uiso 1 1 calc R U . . .
C15 C -0.3675(3) 0.80337(17) 0.05107(13) 0.0275(6) Uani 1 1 d . . . . .
H15 H -0.3199 0.8204 0.0120 0.033 Uiso 1 1 calc R U . . .
C16 C 0.0761(3) 0.91024(16) 0.08069(12) 0.0248(6) Uani 1 1 d . . . . .
C17 C 0.1707(3) 0.9403(2) 0.02343(12) 0.0345(6) Uani 1 1 d . . . . .
H17A H 0.2757 0.9135 0.0266 0.052 Uiso 1 1 calc R U . . .
H17B H 0.1868 0.9981 0.0280 0.052 Uiso 1 1 calc R U . . .
H17C H 0.1103 0.9284 -0.0209 0.052 Uiso 1 1 calc R U . . .
C18 C -0.0360(3) 1.05089(15) 0.36003(12) 0.0269(6) Uani 1 1 d . . . . .
C19 C -0.1696(3) 0.99547(18) 0.35474(12) 0.0279(6) Uani 1 1 d . . . . .
C20 C -0.1525(3) 0.91794(17) 0.39034(12) 0.0259(6) Uani 1 1 d . . . . .
C21 C -0.0050(3) 0.89835(17) 0.43263(12) 0.0240(5) Uani 1 1 d . . . . .
C22 C 0.1300(3) 0.95524(15) 0.43848(12) 0.0235(5) Uani 1 1 d . . . . .
C23 C 0.1156(3) 1.03019(16) 0.40264(13) 0.0251(5) Uani 1 1 d . . . . .
C24 C -0.0435(5) 1.1299(2) 0.31831(17) 0.0469(8) Uani 1 1 d . . . . .
H24A H -0.1413 1.1302 0.2859 0.070 Uiso 1 1 calc R U . . .
H24B H 0.0513 1.1337 0.2933 0.070 Uiso 1 1 calc R U . . .
H24C H -0.0454 1.1754 0.3494 0.070 Uiso 1 1 calc R U . . .
C25 C -0.3266(4) 1.0151(3) 0.30896(17) 0.0508(9) Uani 1 1 d . . . . .
H25A H -0.3008 1.0440 0.2684 0.076 Uiso 1 1 calc R U . . .
H25B H -0.3959 1.0483 0.3344 0.076 Uiso 1 1 calc R U . . .
H25C H -0.3829 0.9653 0.2951 0.076 Uiso 1 1 calc R U . . .
C26 C -0.2900(4) 0.8564(2) 0.38042(17) 0.0472(8) Uani 1 1 d . . . . .
H26A H -0.2456 0.8037 0.3712 0.071 Uiso 1 1 calc R U . . .
H26B H -0.3673 0.8724 0.3418 0.071 Uiso 1 1 calc R U . . .
H26C H -0.3445 0.8537 0.4219 0.071 Uiso 1 1 calc R U . . .
C27 C 0.0173(4) 0.8168(2) 0.46889(15) 0.0409(7) Uani 1 1 d . . . . .
H27A H 0.0424 0.8253 0.5181 0.061 Uiso 1 1 calc R U . . .
H27B H 0.1059 0.7877 0.4514 0.061 Uiso 1 1 calc R U . . .
H27C H -0.0822 0.7857 0.4602 0.061 Uiso 1 1 calc R U . . .
C28 C 0.2905(3) 0.9315(2) 0.48061(14) 0.0387(6) Uani 1 1 d . . . . .
H28A H 0.3457 0.8912 0.4556 0.058 Uiso 1 1 calc R U . . .
H28B H 0.2682 0.9095 0.5246 0.058 Uiso 1 1 calc R U . . .
H28C H 0.3593 0.9788 0.4883 0.058 Uiso 1 1 calc R U . . .
C29 C 0.2614(4) 1.08715(19) 0.40392(17) 0.0412(8) Uani 1 1 d . . . . .
H29A H 0.2275 1.1416 0.4136 0.062 Uiso 1 1 calc R U . . .
H29B H 0.3035 1.0860 0.3595 0.062 Uiso 1 1 calc R U . . .
H29C H 0.3457 1.0700 0.4395 0.062 Uiso 1 1 calc R U . . .
Cl1 Cl 0.23722(9) 0.81959(5) 0.32380(4) 0.04020(18) Uani 1 1 d . . . . .
N2 N -0.0526(3) 0.86517(14) 0.06193(11) 0.0271(5) Uani 1 1 d . . . . .
N1 N -0.1230(3) 0.84743(13) 0.12361(10) 0.0228(4) Uani 1 1 d . . . . .
O1 O -0.0817(2) 0.87925(12) 0.24134(8) 0.0260(4) Uani 1 1 d . . . . .
O2 O 0.1980(2) 0.98947(11) 0.26044(8) 0.0268(4) Uani 1 1 d . . . . .
Ru1 Ru 0.05154(2) 0.93284(2) 0.32853(2) 0.01876(5) Uani 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 1.382(4) . ?
C1 C6 1.396(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.384(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.490(3) . ?
C7 O2 1.275(3) . ?
C7 C8 1.406(4) . ?
C8 C9 1.427(3) . ?
C8 C16 1.443(3) . ?
C9 O1 1.268(3) . ?
C9 N1 1.377(3) . ?
C10 C11 1.394(3) . ?
C10 C15 1.400(4) . ?
C10 N1 1.419(3) . ?
C11 C12 1.383(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 N2 1.305(3) . ?
C16 C17 1.501(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.416(4) . ?
C18 C23 1.451(4) . ?
C18 C24 1.522(4) . ?
C18 Ru1 2.173(2) . ?
C19 C20 1.444(4) . ?
C19 C25 1.511(4) . ?
C19 Ru1 2.188(2) . ?
C20 C21 1.417(4) . ?
C20 C26 1.508(4) . ?
C20 Ru1 2.170(2) . ?
C21 C22 1.440(4) . ?
C21 C27 1.510(4) . ?
C21 Ru1 2.186(2) . ?
C22 C23 1.409(4) . ?
C22 C28 1.517(4) . ?
C22 Ru1 2.181(2) . ?
C23 C29 1.513(4) . ?
C23 Ru1 2.169(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
Cl1 Ru1 2.4069(7) . ?
N2 N1 1.409(3) . ?
O1 Ru1 2.0951(17) . ?
O2 Ru1 2.0915(16) . ?

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 120.4(3) . . ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
C1 C2 C3 120.1(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 120.0(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 C7 120.6(2) . . ?
C1 C6 C7 120.0(2) . . ?
O2 C7 C8 123.6(2) . . ?
O2 C7 C6 113.5(2) . . ?
C8 C7 C6 122.9(2) . . ?
C7 C8 C9 123.4(2) . . ?
C7 C8 C16 131.2(2) . . ?
C9 C8 C16 104.7(2) . . ?
O1 C9 N1 122.6(2) . . ?
O1 C9 C8 131.7(2) . . ?
N1 C9 C8 105.69(19) . . ?
C11 C10 C15 120.1(2) . . ?
C11 C10 N1 121.4(2) . . ?
C15 C10 N1 118.5(2) . . ?
C12 C11 C10 119.4(2) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C10 119.6(2) . . ?
C14 C15 H15 120.2 . . ?
C10 C15 H15 120.2 . . ?
N2 C16 C8 112.1(2) . . ?
N2 C16 C17 116.6(2) . . ?
C8 C16 C17 131.3(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 119.7(2) . . ?
C19 C18 C24 121.4(3) . . ?
C23 C18 C24 118.8(3) . . ?
C19 C18 Ru1 71.60(14) . . ?
C23 C18 Ru1 70.32(14) . . ?
C24 C18 Ru1 127.18(18) . . ?
C18 C19 C20 119.8(2) . . ?
C18 C19 C25 120.3(3) . . ?
C20 C19 C25 119.8(3) . . ?
C18 C19 Ru1 70.50(14) . . ?
C20 C19 Ru1 70.00(14) . . ?
C25 C19 Ru1 129.47(19) . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 C26 119.8(3) . . ?
C19 C20 C26 119.8(2) . . ?
C21 C20 Ru1 71.63(13) . . ?
C19 C20 Ru1 71.29(13) . . ?
C26 C20 Ru1 127.85(19) . . ?
C20 C21 C22 119.7(2) . . ?
C20 C21 C27 121.3(3) . . ?
C22 C21 C27 119.0(2) . . ?
C20 C21 Ru1 70.40(13) . . ?
C22 C21 Ru1 70.52(13) . . ?
C27 C21 Ru1 128.91(19) . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 C28 120.5(2) . . ?
C21 C22 C28 119.1(2) . . ?
C23 C22 Ru1 70.65(14) . . ?
C21 C22 Ru1 70.96(13) . . ?
C28 C22 Ru1 128.56(17) . . ?
C22 C23 C18 120.2(2) . . ?
C22 C23 C29 120.4(2) . . ?
C18 C23 C29 119.2(2) . . ?
C22 C23 Ru1 71.56(14) . . ?
C18 C23 Ru1 70.65(14) . . ?
C29 C23 Ru1 126.68(18) . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 N2 N1 105.9(2) . . ?
C9 N1 N2 111.5(2) . . ?
C9 N1 C10 129.2(2) . . ?
N2 N1 C10 118.05(19) . . ?
C9 O1 Ru1 122.63(15) . . ?
C7 O2 Ru1 129.54(16) . . ?
O2 Ru1 O1 87.95(7) . . ?
O2 Ru1 C23 88.57(8) . . ?
O1 Ru1 C23 154.84(9) . . ?
O2 Ru1 C20 157.59(9) . . ?
O1 Ru1 C20 91.80(8) . . ?
C23 Ru1 C20 82.19(9) . . ?
O2 Ru1 C18 90.58(8) . . ?
O1 Ru1 C18 116.10(9) . . ?
C23 Ru1 C18 39.03(10) . . ?
C20 Ru1 C18 69.46(10) . . ?
O2 Ru1 C22 114.20(8) . . ?
O1 Ru1 C22 157.56(8) . . ?
C23 Ru1 C22 37.79(10) . . ?
C20 Ru1 C22 69.21(9) . . ?
C18 Ru1 C22 69.40(9) . . ?
O2 Ru1 C21 152.48(9) . . ?
O1 Ru1 C21 119.11(8) . . ?
C23 Ru1 C21 69.12(10) . . ?
C20 Ru1 C21 37.96(9) . . ?
C18 Ru1 C21 82.14(9) . . ?
C22 Ru1 C21 38.52(9) . . ?
O2 Ru1 C19 118.89(9) . . ?
O1 Ru1 C19 90.72(8) . . ?
C23 Ru1 C19 69.37(10) . . ?
C20 Ru1 C19 38.71(10) . . ?
C18 Ru1 C19 37.91(10) . . ?
C22 Ru1 C19 81.83(9) . . ?
C21 Ru1 C19 69.16(10) . . ?
O2 Ru1 Cl1 84.88(6) . . ?
O1 Ru1 Cl1 85.45(6) . . ?
C23 Ru1 Cl1 119.02(8) . . ?
C20 Ru1 Cl1 117.45(8) . . ?
C18 Ru1 Cl1 157.85(8) . . ?
C22 Ru1 Cl1 92.73(7) . . ?
C21 Ru1 Cl1 91.94(7) . . ?
C19 Ru1 Cl1 155.82(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.4(5) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C4 C5 C6 C7 -174.5(2) . . . . ?
C2 C1 C6 C5 0.8(4) . . . . ?
C2 C1 C6 C7 175.4(3) . . . . ?
C5 C6 C7 O2 121.3(3) . . . . ?
C1 C6 C7 O2 -53.2(4) . . . . ?
C5 C6 C7 C8 -59.4(4) . . . . ?
C1 C6 C7 C8 126.1(3) . . . . ?
O2 C7 C8 C9 2.6(4) . . . . ?
C6 C7 C8 C9 -176.6(2) . . . . ?
O2 C7 C8 C16 171.0(3) . . . . ?
C6 C7 C8 C16 -8.2(4) . . . . ?
C7 C8 C9 O1 -4.9(4) . . . . ?
C16 C8 C9 O1 -175.9(3) . . . . ?
C7 C8 C9 N1 172.6(2) . . . . ?
C16 C8 C9 N1 1.6(3) . . . . ?
C15 C10 C11 C12 -2.2(4) . . . . ?
N1 C10 C11 C12 176.3(2) . . . . ?
C10 C11 C12 C13 1.6(4) . . . . ?
C11 C12 C13 C14 0.4(5) . . . . ?
C12 C13 C14 C15 -1.8(4) . . . . ?
C13 C14 C15 C10 1.1(4) . . . . ?
C11 C10 C15 C14 0.9(4) . . . . ?
N1 C10 C15 C14 -177.6(2) . . . . ?
C7 C8 C16 N2 -171.2(3) . . . . ?
C9 C8 C16 N2 -1.2(3) . . . . ?
C7 C8 C16 C17 6.6(5) . . . . ?
C9 C8 C16 C17 176.6(3) . . . . ?
C23 C18 C19 C20 -1.6(3) . . . . ?
C24 C18 C19 C20 174.5(2) . . . . ?
Ru1 C18 C19 C20 51.6(2) . . . . ?
C23 C18 C19 C25 -178.3(2) . . . . ?
C24 C18 C19 C25 -2.1(4) . . . . ?
Ru1 C18 C19 C25 -125.0(2) . . . . ?
C23 C18 C19 Ru1 -53.25(19) . . . . ?
C24 C18 C19 Ru1 122.9(2) . . . . ?
C18 C19 C20 C21 2.4(3) . . . . ?
C25 C19 C20 C21 179.1(2) . . . . ?
Ru1 C19 C20 C21 54.3(2) . . . . ?
C18 C19 C20 C26 -175.4(2) . . . . ?
C25 C19 C20 C26 1.3(4) . . . . ?
Ru1 C19 C20 C26 -123.5(2) . . . . ?
C18 C19 C20 Ru1 -51.9(2) . . . . ?
C25 C19 C20 Ru1 124.8(2) . . . . ?
C19 C20 C21 C22 -1.7(3) . . . . ?
C26 C20 C21 C22 176.1(2) . . . . ?
Ru1 C20 C21 C22 52.38(19) . . . . ?
C19 C20 C21 C27 -178.4(2) . . . . ?
C26 C20 C21 C27 -0.6(4) . . . . ?
Ru1 C20 C21 C27 -124.3(2) . . . . ?
C19 C20 C21 Ru1 -54.12(19) . . . . ?
C26 C20 C21 Ru1 123.7(2) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C27 C21 C22 C23 177.1(2) . . . . ?
Ru1 C21 C22 C23 52.6(2) . . . . ?
C20 C21 C22 C28 -176.6(2) . . . . ?
C27 C21 C22 C28 0.2(3) . . . . ?
Ru1 C21 C22 C28 -124.2(2) . . . . ?
C20 C21 C22 Ru1 -52.33(19) . . . . ?
C27 C21 C22 Ru1 124.5(2) . . . . ?
C21 C22 C23 C18 0.5(3) . . . . ?
C28 C22 C23 C18 177.3(2) . . . . ?
Ru1 C22 C23 C18 53.26(19) . . . . ?
C21 C22 C23 C29 -175.1(2) . . . . ?
C28 C22 C23 C29 1.8(4) . . . . ?
Ru1 C22 C23 C29 -122.3(2) . . . . ?
C21 C22 C23 Ru1 -52.76(19) . . . . ?
C28 C22 C23 Ru1 124.1(2) . . . . ?
C19 C18 C23 C22 0.2(3) . . . . ?
C24 C18 C23 C22 -176.1(2) . . . . ?
Ru1 C18 C23 C22 -53.7(2) . . . . ?
C19 C18 C23 C29 175.8(2) . . . . ?
C24 C18 C23 C29 -0.5(3) . . . . ?
Ru1 C18 C23 C29 121.9(2) . . . . ?
C19 C18 C23 Ru1 53.85(19) . . . . ?
C24 C18 C23 Ru1 -122.4(2) . . . . ?
C8 C16 N2 N1 0.3(3) . . . . ?
C17 C16 N2 N1 -177.9(2) . . . . ?
O1 C9 N1 N2 176.3(2) . . . . ?
C8 C9 N1 N2 -1.5(3) . . . . ?
O1 C9 N1 C10 9.2(4) . . . . ?
C8 C9 N1 C10 -168.6(2) . . . . ?
C16 N2 N1 C9 0.8(3) . . . . ?
C16 N2 N1 C10 169.4(2) . . . . ?
C11 C10 N1 C9 -20.0(4) . . . . ?
C15 C10 N1 C9 158.5(2) . . . . ?
C11 C10 N1 N2 173.6(2) . . . . ?
C15 C10 N1 N2 -7.9(3) . . . . ?
N1 C9 O1 Ru1 179.35(17) . . . . ?
C8 C9 O1 Ru1 -3.5(4) . . . . ?
C8 C7 O2 Ru1 7.9(4) . . . . ?
C6 C7 O2 Ru1 -172.77(17) . . . . ?

_refine_diff_density_max         0.601
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.077

