# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_str1733
_database_code_depnum_ccdc_archive 'CCDC 1489562'
_audit_update_record             
;
2016-07-01 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;
_audit_creation_date             2014-12-23
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4963)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H21 Cl2 F5 N2 Ru, C H Cl3'
_chemical_formula_sum            'C22 H22 Cl5 F5 N2 Ru'
_chemical_formula_weight         687.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   15.9690(4)
_cell_length_b                   10.6225(4)
_cell_length_c                   15.6395(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.922(3)
_cell_angle_gamma                90.00
_cell_volume                     2651.44(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1368
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29917
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_min         2.86
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5534
_reflns_number_total             6622
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.561
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.859
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      0.859
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+6.3950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0997
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl33(0.5) Cl34(0.5) Cl32(0.5) H2AA(0.5) H2AB(0.5) Cl(0.5) Cl1(0.5)
 Cl2(0.5)
3.a Ternary CH refined with riding coordinates:
 C2AA(H2AA), C2AA(H2AB), C29(H29)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
3.c Aromatic/amide H refined with riding coordinates:
 C25(H25), C8(H8), C28(H28), C27(H27), C7(H7), C24(H24)
3.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ru1 Ru 0.296921(12) 0.53188(2) 0.526982(13) 0.02219(7) Uani 1 d . . .
Cl33 Cl 0.6310(4) 1.0403(6) 0.3949(4) 0.0750(12) Uani 0.50 d A 1 .
Cl4 Cl 0.40581(4) 0.65034(7) 0.45907(4) 0.03166(15) Uani 1 d . . .
Cl3 Cl 0.20427(4) 0.69395(7) 0.46957(4) 0.02862(14) Uani 1 d . . .
Cl34 Cl 0.5983(4) 0.9680(7) 0.5662(5) 0.0855(15) Uani 0.50 d A 1 .
Cl32 Cl 0.7673(4) 0.9589(7) 0.5057(7) 0.130(4) Uani 0.50 d A 1 .
F13 F 0.07217(12) 0.90668(19) 0.71746(13) 0.0454(5) Uani 1 d . . .
F19 F 0.05058(16) 0.4930(2) 0.91701(14) 0.0578(6) Uani 1 d . . .
F15 F -0.02232(13) 0.9116(2) 0.85590(14) 0.0555(6) Uani 1 d . . .
F21 F 0.14941(15) 0.4894(2) 0.78051(13) 0.0531(5) Uani 1 d . . .
F17 F -0.03481(13) 0.7049(2) 0.95558(13) 0.0587(6) Uani 1 d . . .
C22 C 0.3781(2) 0.3362(4) 0.6795(2) 0.0489(9) Uani 1 d . . .
H22A H 0.4352 0.3607 0.6717 0.073 Uiso 1 calc . . GR
H22B H 0.3761 0.2486 0.6946 0.073 Uiso 1 calc . . GR
H22C H 0.3551 0.3856 0.7244 0.073 Uiso 1 calc . . GR
C30 C 0.1087(3) 0.3153(5) 0.3517(3) 0.0704(13) Uani 1 d . . .
H30A H 0.0745 0.3323 0.3013 0.106 Uiso 1 calc . . GR
H30B H 0.0751 0.3218 0.4013 0.106 Uiso 1 calc . . GR
H30C H 0.1314 0.2319 0.3483 0.106 Uiso 1 calc . . GR
C14 C 0.01940(18) 0.8065(3) 0.8365(2) 0.0367(7) Uani 1 d . . .
C31 C 0.2298(3) 0.4109(5) 0.2777(2) 0.0664(12) Uani 1 d . . .
H31A H 0.2551 0.3299 0.2701 0.100 Uiso 1 calc . . GR
H31B H 0.2728 0.4740 0.2826 0.100 Uiso 1 calc . . GR
H31C H 0.1933 0.4294 0.2292 0.100 Uiso 1 calc . . GR
C11 C 0.11438(16) 0.6981(3) 0.74517(17) 0.0292(6) Uani 1 d . . .
C2AA C 0.6725(3) 1.0373(4) 0.4974(3) 0.0591(10) Uani 1 d . . .
H2AA H 0.6818 1.1245 0.5159 0.071 Uiso 0.50 calc A 1 R
H2AB H 0.6806 1.1271 0.5093 0.071 Uiso 0.50 calc A 2 R
C23 C 0.32766(18) 0.3576(3) 0.5975(2) 0.0328(6) Uani 1 d . . .
C12 C 0.06938(17) 0.8034(3) 0.76630(18) 0.0305(6) Uani 1 d . . .
N6 N 0.38886(14) 0.6588(3) 0.68152(15) 0.0320(5) Uani 1 d . . .
C29 C 0.17965(19) 0.4101(3) 0.3582(2) 0.0368(7) Uani 1 d . . .
H29 H 0.1540 0.4935 0.3630 0.044 Uiso 1 calc . . R
N9 N 0.25687(14) 0.6877(2) 0.68824(14) 0.0278(5) Uani 1 d . . .
C20 C 0.10701(19) 0.5950(3) 0.7980(2) 0.0358(6) Uani 1 d . . .
C10 C 0.16652(17) 0.6934(3) 0.66637(18) 0.0319(6) Uani 1 d . . .
H10A H 0.1506 0.6201 0.6326 0.038 Uiso 1 calc . . R
H10B H 0.1550 0.7676 0.6318 0.038 Uiso 1 calc . . R
C18 C 0.0570(2) 0.5948(3) 0.8684(2) 0.0381(7) Uani 1 d . . .
C5 C 0.47311(17) 0.6258(4) 0.6561(2) 0.0407(8) Uani 1 d . . .
H5A H 0.4698 0.5638 0.6115 0.061 Uiso 1 calc . . GR
H5B H 0.5043 0.5923 0.7045 0.061 Uiso 1 calc . . GR
H5C H 0.5008 0.6996 0.6357 0.061 Uiso 1 calc . . GR
C2 C 0.31562(16) 0.6365(3) 0.63726(16) 0.0246(5) Uani 1 d . . .
C16 C 0.01336(18) 0.7021(3) 0.8868(2) 0.0386(7) Uani 1 d . . .
C25 C 0.19452(16) 0.3999(3) 0.52073(18) 0.0277(5) Uani 1 d . . .
H25 H 0.1380 0.4203 0.5224 0.033 Uiso 1 calc . . R
C8 C 0.29314(19) 0.7406(3) 0.76145(18) 0.0366(7) Uani 1 d . . .
H8 H 0.2656 0.7814 0.8050 0.044 Uiso 1 calc . . R
C28 C 0.36626(18) 0.3563(3) 0.5180(2) 0.0339(6) Uani 1 d . . .
H28 H 0.4241 0.3477 0.5164 0.041 Uiso 1 calc . . R
C27 C 0.31857(17) 0.3680(3) 0.44034(19) 0.0304(6) Uani 1 d . . .
H27 H 0.3455 0.3615 0.3887 0.037 Uiso 1 calc . . R
C26 C 0.23270(17) 0.3888(3) 0.43925(18) 0.0293(6) Uani 1 d . . .
C7 C 0.37559(19) 0.7215(3) 0.75698(19) 0.0389(7) Uani 1 d . . .
H7 H 0.4165 0.7459 0.7974 0.047 Uiso 1 calc . . R
C24 C 0.23998(18) 0.3806(3) 0.59797(19) 0.0318(6) Uani 1 d . . .
H24 H 0.2127 0.3829 0.6496 0.038 Uiso 1 calc . . R
Cl Cl 0.7678(5) 0.9680(9) 0.4731(6) 0.120(3) Uani 0.50 d A 2 .
Cl1 Cl 0.6062(5) 1.0183(8) 0.4093(5) 0.135(3) Uani 0.50 d A 2 .
Cl2 Cl 0.6359(5) 0.9646(7) 0.5840(5) 0.115(3) Uani 0.50 d A 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 Cl4 2.4205(7) . ?
Ru1 Cl3 2.4229(7) . ?
Ru1 C23 2.202(3) . ?
Ru1 C2 2.065(3) . ?
Ru1 C25 2.154(3) . ?
Ru1 C28 2.176(3) . ?
Ru1 C27 2.240(3) . ?
Ru1 C26 2.269(3) . ?
Ru1 C24 2.170(3) . ?
Cl33 C2AA 1.714(9) . ?
Cl34 C2AA 1.786(8) . ?
Cl32 C2AA 1.730(7) . ?
F13 C12 1.338(4) . ?
F19 C18 1.328(4) . ?
F15 C14 1.340(4) . ?
F21 C20 1.343(4) . ?
F17 C16 1.343(3) . ?
C22 C23 1.509(4) . ?
C30 C29 1.517(5) . ?
C14 C12 1.379(4) . ?
C14 C16 1.366(5) . ?
C31 C29 1.515(5) . ?
C11 C12 1.376(4) . ?
C11 C20 1.380(4) . ?
C11 C10 1.511(4) . ?
C2AA Cl 1.744(8) . ?
C2AA Cl1 1.721(9) . ?
C2AA Cl2 1.681(9) . ?
C23 C28 1.406(4) . ?
C23 C24 1.422(4) . ?
N6 C5 1.458(3) . ?
N6 C2 1.360(3) . ?
N6 C7 1.378(4) . ?
C29 C26 1.518(4) . ?
N9 C10 1.473(3) . ?
N9 C2 1.365(3) . ?
N9 C8 1.385(4) . ?
C20 C18 1.380(4) . ?
C18 C16 1.371(5) . ?
C25 C26 1.436(4) . ?
C25 C24 1.403(4) . ?
C8 C7 1.336(4) . ?
C28 C27 1.417(4) . ?
C27 C26 1.388(4) . ?

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
Cl4 Ru1 Cl3 84.65(2) . . ?
C23 Ru1 Cl4 120.36(8) . . ?
C23 Ru1 Cl3 154.98(8) . . ?
C23 Ru1 C27 67.23(11) . . ?
C23 Ru1 C26 80.12(11) . . ?
C2 Ru1 Cl4 90.05(7) . . ?
C2 Ru1 Cl3 89.81(8) . . ?
C2 Ru1 C23 90.61(11) . . ?
C2 Ru1 C25 118.46(10) . . ?
C2 Ru1 C28 117.09(11) . . ?
C2 Ru1 C27 154.49(11) . . ?
C2 Ru1 C26 156.23(10) . . ?
C2 Ru1 C24 91.29(11) . . ?
C25 Ru1 Cl4 150.93(8) . . ?
C25 Ru1 Cl3 89.58(8) . . ?
C25 Ru1 C23 68.37(11) . . ?
C25 Ru1 C28 79.99(11) . . ?
C25 Ru1 C27 66.35(10) . . ?
C25 Ru1 C26 37.77(10) . . ?
C25 Ru1 C24 37.87(11) . . ?
C28 Ru1 Cl4 92.45(8) . . ?
C28 Ru1 Cl3 152.99(9) . . ?
C28 Ru1 C23 37.45(11) . . ?
C28 Ru1 C27 37.41(12) . . ?
C28 Ru1 C26 66.91(11) . . ?
C27 Ru1 Cl4 90.63(7) . . ?
C27 Ru1 Cl3 115.64(8) . . ?
C27 Ru1 C26 35.86(10) . . ?
C26 Ru1 Cl4 113.55(7) . . ?
C26 Ru1 Cl3 89.64(8) . . ?
C24 Ru1 Cl4 158.27(8) . . ?
C24 Ru1 Cl3 117.04(8) . . ?
C24 Ru1 C23 37.94(11) . . ?
C24 Ru1 C28 67.73(11) . . ?
C24 Ru1 C27 79.03(11) . . ?
C24 Ru1 C26 67.97(11) . . ?
F15 C14 C12 120.4(3) . . ?
F15 C14 C16 120.1(3) . . ?
C16 C14 C12 119.6(3) . . ?
C12 C11 C20 116.5(2) . . ?
C12 C11 C10 121.9(3) . . ?
C20 C11 C10 121.5(3) . . ?
Cl33 C2AA Cl34 109.2(4) . . ?
Cl33 C2AA Cl32 112.9(5) . . ?
Cl33 C2AA Cl 96.7(4) . . ?
Cl33 C2AA Cl1 17.3(3) . . ?
Cl32 C2AA Cl34 110.7(5) . . ?
Cl32 C2AA Cl 17.2(6) . . ?
Cl C2AA Cl34 123.9(5) . . ?
Cl1 C2AA Cl34 91.8(4) . . ?
Cl1 C2AA Cl32 121.2(5) . . ?
Cl1 C2AA Cl 107.1(5) . . ?
Cl2 C2AA Cl33 128.9(4) . . ?
Cl2 C2AA Cl34 21.5(3) . . ?
Cl2 C2AA Cl32 92.6(5) . . ?
Cl2 C2AA Cl 108.1(5) . . ?
Cl2 C2AA Cl1 111.7(4) . . ?
C22 C23 Ru1 131.0(2) . . ?
C28 C23 Ru1 70.26(17) . . ?
C28 C23 C22 120.9(3) . . ?
C28 C23 C24 117.9(3) . . ?
C24 C23 Ru1 69.81(16) . . ?
C24 C23 C22 121.3(3) . . ?
F13 C12 C14 117.8(3) . . ?
F13 C12 C11 120.1(2) . . ?
C11 C12 C14 122.1(3) . . ?
C2 N6 C5 127.3(2) . . ?
C2 N6 C7 111.5(2) . . ?
C7 N6 C5 121.3(2) . . ?
C30 C29 C26 110.6(3) . . ?
C31 C29 C30 111.3(3) . . ?
C31 C29 C26 113.5(3) . . ?
C2 N9 C10 124.6(2) . . ?
C2 N9 C8 111.6(2) . . ?
C8 N9 C10 123.7(2) . . ?
F21 C20 C11 119.1(2) . . ?
F21 C20 C18 118.1(3) . . ?
C11 C20 C18 122.8(3) . . ?
N9 C10 C11 112.0(2) . . ?
F19 C18 C20 121.0(3) . . ?
F19 C18 C16 120.4(3) . . ?
C16 C18 C20 118.6(3) . . ?
N6 C2 Ru1 128.08(19) . . ?
N6 C2 N9 103.3(2) . . ?
N9 C2 Ru1 128.28(19) . . ?
F17 C16 C14 119.7(3) . . ?
F17 C16 C18 119.8(3) . . ?
C14 C16 C18 120.5(3) . . ?
C26 C25 Ru1 75.46(15) . . ?
C24 C25 Ru1 71.68(16) . . ?
C24 C25 C26 122.0(2) . . ?
C7 C8 N9 106.3(2) . . ?
C23 C28 Ru1 72.30(17) . . ?
C23 C28 C27 121.2(3) . . ?
C27 C28 Ru1 73.76(16) . . ?
C28 C27 Ru1 68.83(16) . . ?
C26 C27 Ru1 73.21(16) . . ?
C26 C27 C28 121.8(3) . . ?
C29 C26 Ru1 129.3(2) . . ?
C25 C26 Ru1 66.77(15) . . ?
C25 C26 C29 119.2(2) . . ?
C27 C26 Ru1 70.93(16) . . ?
C27 C26 C29 123.9(3) . . ?
C27 C26 C25 116.8(3) . . ?
C8 C7 N6 107.4(3) . . ?
C23 C24 Ru1 72.25(16) . . ?
C25 C24 Ru1 70.44(16) . . ?
C25 C24 C23 120.1(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3'
####################################################################### 
# 
# 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_str1743
_database_code_depnum_ccdc_archive 'CCDC 1489563'
_audit_update_record             
;
2016-07-01 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;
_audit_creation_date             2014-12-29
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2014.11.28 svn.r3106 for OlexSys, GUI svn.r4963)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C31 H30 Cl2 N2 Ru, 2(C H Cl3), 2(C1.5 H3.5)'
_chemical_formula_sum            'C36 H39 Cl8 N2 Ru'
_chemical_formula_weight         884.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.3681(4)
_cell_length_b                   14.3155(7)
_cell_length_c                   14.8357(7)
_cell_angle_alpha                62.367(5)
_cell_angle_beta                 84.064(4)
_cell_angle_gamma                77.725(4)
_cell_volume                     2090.06(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             898
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            45813
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.53
_diffrn_reflns_theta_min         2.91
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8674
_reflns_number_total             10614
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.797
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         10614
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1110P)²+2.2260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1917
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C49-C51
 1.4 with sigma of 0.01
 C48-C49 = C50-C51
 1.4 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Cl38) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(Cl47) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C51) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C48)
\\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C51) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C49)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C54) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.1
4. Others
 Fixed Sof: Cl44(0.5) Cl46(0.5) Cl42(0.5) H41(0.5) H41A(0.5) Cl43(0.5)
 Cl45(0.5) Cl47(0.5) C50(0.25) H50A(0.25) H50B(0.25) C49(0.25) H49A(0.25)
 H49B(0.25) C51(0.5) H51C(0.25) H51D(0.25) H51B(0.25) H51A(0.25) C52(0.5)
 H52A(0.5) H52B(0.5) C53(0.5) H53A(0.5) H53B(0.5) C54(0.5) H54A(0.5) H54B(0.5)
 H54C(0.5) C48(0.5) H48D(0.25) H48E(0.25) H48F(0.25) H48A(0.25) H48B(0.25)
 H48C(0.25)
5.a Ternary CH refined with riding coordinates:
 C34(H34), C41(H41), C41(H41A), C37(H37)
5.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C50(H50A,H50B), C49(H49A,H49B), C51(H51C,H51D), C51(H51B,
 H51A), C52(H52A,H52B), C53(H53A,H53B)
5.c Me refined with riding coordinates:
 C54(H54A,H54B,H54C), C48(H48D,H48E,H48F), C48(H48A,H48B,H48C)
5.d Aromatic/amide H refined with riding coordinates:
 C22(H22), C26(H26), C25(H25), C33(H33), C8(H8), C13(H13), C24(H24), C30(H30),
 C23(H23), C18(H18), C7(H7), C32(H32), C17(H17), C12(H12), C29(H29)
5.e Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C36(H36A,H36B,H36C), C27(H27A,H27B,H27C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ru1 Ru 0.29155(2) 0.42852(2) 0.17543(2) 0.03245(11) Uani 1 d . . . .
Cl3 Cl 0.27947(9) 0.60665(7) 0.03312(7) 0.0414(2) Uani 1 d . . . .
Cl4 Cl 0.11847(8) 0.51305(8) 0.23960(7) 0.0397(2) Uani 1 d . . . .
C22 C 0.2407(5) -0.1977(5) 0.7367(6) 0.084(2) Uani 1 d . . . .
H22 H 0.2746 -0.2702 0.7714 0.101 Uiso 1 calc . . R .
C21 C 0.2247(4) -0.1504(4) 0.6306(5) 0.0734(18) Uani 1 d . . . .
C26 C 0.2429(6) -0.1616(4) 0.4708(6) 0.083(2) Uani 1 d . . . .
H26 H 0.2649 -0.2025 0.4359 0.099 Uiso 1 calc . . R .
C25 C 0.2582(5) -0.2073(4) 0.5721(7) 0.091(2) Uani 1 d . . . .
H25 H 0.2926 -0.2797 0.6055 0.109 Uiso 1 calc . . R .
C5 C 0.2573(5) 0.4588(4) -0.0723(3) 0.0590(12) Uani 1 d . . . .
H5A H 0.2940 0.4080 -0.0968 0.088 Uiso 1 calc . . GR .
H5B H 0.3180 0.4751 -0.0442 0.088 Uiso 1 calc . . GR .
H5C H 0.2182 0.5234 -0.1275 0.088 Uiso 1 calc . . GR .
C16 C 0.1072(4) 0.1233(3) 0.4174(4) 0.0476(10) Uani 1 d . . . .
N9 N 0.0751(3) 0.3438(3) 0.1478(3) 0.0412(7) Uani 1 d . . . .
C36 C 0.4124(7) 0.5815(6) 0.3093(6) 0.088(2) Uani 1 d . . . .
H36A H 0.3892 0.6169 0.3515 0.132 Uiso 1 calc . . GR .
H36B H 0.3681 0.6211 0.2468 0.132 Uiso 1 calc . . GR .
H36C H 0.4970 0.5777 0.2948 0.132 Uiso 1 calc . . GR .
C14 C 0.1919(5) -0.0482(4) 0.4162(5) 0.0681(15) Uani 1 d . . . .
C27 C 0.4496(5) 0.2309(5) 0.1227(5) 0.0740(16) Uani 1 d . . . .
H27A H 0.3794 0.2009 0.1292 0.111 Uiso 1 calc . . GR .
H27B H 0.5185 0.1742 0.1478 0.111 Uiso 1 calc . . GR .
H27C H 0.4622 0.2781 0.0524 0.111 Uiso 1 calc . . GR .
N6 N 0.1687(3) 0.4133(3) 0.0063(3) 0.0457(8) Uani 1 d . . . .
C33 C 0.3624(4) 0.2614(3) 0.2744(3) 0.0483(10) Uani 1 d . . . .
H33 H 0.3270 0.2013 0.2975 0.058 Uiso 1 calc . . R .
C15 C 0.1568(4) 0.0116(3) 0.4705(4) 0.0539(11) Uani 1 d . . . .
C8 C 0.0115(4) 0.3399(4) 0.0755(4) 0.0552(11) Uani 1 d . . . .
H8 H -0.0584 0.3120 0.0864 0.066 Uiso 1 calc . . R .
C13 C 0.1780(6) 0.0031(4) 0.3113(6) 0.0755(16) Uani 1 d . . . .
H13 H 0.2002 -0.0363 0.2751 0.091 Uiso 1 calc . . R .
C35 C 0.4541(6) 0.4051(6) 0.4623(5) 0.0791(17) Uani 1 d . . . .
H35A H 0.5381 0.4076 0.4491 0.119 Uiso 1 calc . . GR .
H35B H 0.4432 0.3320 0.4920 0.119 Uiso 1 calc . . GR .
H35C H 0.4248 0.4346 0.5086 0.119 Uiso 1 calc . . GR .
C20 C 0.1722(4) -0.0393(3) 0.5787(4) 0.0591(14) Uani 1 d . . . .
C24 C 0.1578(6) -0.0332(5) 0.7398(5) 0.0844(19) Uani 1 d . . . .
H24 H 0.1360 0.0059 0.7764 0.101 Uiso 1 calc . . R .
C30 C 0.4726(3) 0.4397(4) 0.2106(3) 0.0446(9) Uani 1 d . . . .
H30 H 0.5113 0.4977 0.1892 0.054 Uiso 1 calc . . R .
C23 C 0.2072(6) -0.1394(6) 0.7902(6) 0.093(2) Uani 1 d . . . .
H23 H 0.2182 -0.1721 0.8602 0.111 Uiso 1 calc . . R .
C18 C 0.0874(5) 0.1303(4) 0.5800(4) 0.0662(14) Uani 1 d . . . .
H18 H 0.0630 0.1701 0.6157 0.079 Uiso 1 calc . . R .
C7 C 0.0694(5) 0.3835(4) -0.0128(4) 0.0587(12) Uani 1 d . . . .
H7 H 0.0473 0.3922 -0.0753 0.070 Uiso 1 calc . . R .
C32 C 0.3470(4) 0.3199(3) 0.3296(3) 0.0465(9) Uani 1 d . . . .
H32 H 0.2972 0.3004 0.3867 0.056 Uiso 1 calc . . R .
C17 C 0.0732(4) 0.1789(3) 0.4785(4) 0.0547(11) Uani 1 d . . . .
H17 H 0.0400 0.2516 0.4463 0.066 Uiso 1 calc . . R .
C2 C 0.1719(3) 0.3914(3) 0.1052(3) 0.0345(7) Uani 1 d . . . .
C11 C 0.0960(4) 0.1732(3) 0.3120(4) 0.0460(9) Uani 1 d . . . .
C28 C 0.4319(4) 0.2929(4) 0.1832(3) 0.0467(9) Uani 1 d . . . .
C12 C 0.1307(5) 0.1138(4) 0.2587(5) 0.0628(13) Uani 1 d . . . .
H12 H 0.1229 0.1469 0.1883 0.075 Uiso 1 calc . . R .
C31 C 0.4056(3) 0.4093(4) 0.3010(3) 0.0453(9) Uani 1 d . . . .
C19 C 0.1389(5) 0.0193(5) 0.6342(4) 0.0693(16) Uani 1 d . . . .
C29 C 0.4829(3) 0.3850(4) 0.1512(3) 0.0463(9) Uani 1 d . . . .
H29 H 0.5242 0.4102 0.0896 0.056 Uiso 1 calc . . R .
C10 C 0.0464(4) 0.2929(3) 0.2560(3) 0.0433(8) Uani 1 d . . . .
H10A H -0.0405 0.3043 0.2639 0.052 Uiso 1 calc . . R .
H10B H 0.0772 0.3284 0.2881 0.052 Uiso 1 calc . . R .
C34 C 0.3853(5) 0.4696(5) 0.3641(4) 0.0618(13) Uani 1 d . . . .
H34 H 0.2996 0.4767 0.3821 0.074 Uiso 1 calc . . R .
Cl44 Cl 0.8225(6) 0.6461(4) 0.4006(5) 0.1181(19) Uani 0.50 d A 1 . .
Cl46 Cl 0.8685(4) 0.4173(3) 0.5148(3) 0.0974(11) Uani 0.50 d A 1 . .
Cl42 Cl 0.7817(4) 0.5091(6) 0.3150(4) 0.1257(18) Uani 0.50 d A 1 . .
C41 C 0.8701(6) 0.5456(8) 0.3812(6) 0.102(3) Uani 1 d . . . .
H41 H 0.9520 0.5470 0.3532 0.123 Uiso 0.50 calc A 1 R .
H41A H 0.9526 0.5358 0.3561 0.123 Uiso 0.50 calc A 2 R .
Cl43 Cl 0.7736(7) 0.6572(6) 0.2692(5) 0.162(2) Uani 0.50 d A 2 . .
Cl45 Cl 0.8671(5) 0.6095(6) 0.4571(5) 0.118(2) Uani 0.50 d A 2 . .
Cl47 Cl 0.8260(5) 0.4422(5) 0.4165(7) 0.156(3) Uani 0.50 d A 2 . U
Cl39 Cl 0.2417(4) 0.8660(3) 0.0663(4) 0.2001(18) Uani 1 d . . . .
C37 C 0.1257(9) 0.7906(6) 0.1192(7) 0.112(3) Uani 1 d . . . .
H37 H 0.1557 0.7180 0.1266 0.135 Uiso 1 calc . . R .
Cl40 Cl 0.1056(4) 0.7838(3) 0.2393(3) 0.1918(16) Uani 1 d . . . .
Cl38 Cl 0.0070(5) 0.8454(4) 0.0437(6) 0.278(4) Uani 1 d . . . U
C50 C 0.4439(15) 0.0908(12) 0.5615(13) 0.057(4) Uani 0.25 d B 2 D U
H50A H 0.3603 0.1122 0.5409 0.068 Uiso 0.25 calc B 2 R .
H50B H 0.4810 0.1518 0.5168 0.068 Uiso 0.25 calc B 2 R .
C49 C 0.4737(14) 0.0204(12) 0.6206(11) 0.052(4) Uani 0.25 d B 1 D U
H49A H 0.5514 -0.0173 0.6523 0.063 Uiso 0.25 calc B 1 R .
H49B H 0.4202 -0.0304 0.6561 0.063 Uiso 0.25 calc B 1 R .
C51 C 0.4903(12) 0.0159(13) 0.5270(11) 0.094(5) Uani 0.50 d . . D U
H51C H 0.5721 0.0005 0.5502 0.112 Uiso 0.25 calc B 2 R .
H51D H 0.4550 -0.0427 0.5793 0.112 Uiso 0.25 calc B 2 R .
H51B H 0.4130 0.0599 0.4985 0.112 Uiso 0.25 calc B 1 R .
H51A H 0.5450 0.0663 0.4979 0.112 Uiso 0.25 calc B 1 R .
C52 C 0.512(5) -0.034(4) 0.062(3) 0.29(2) Uani 0.50 d . . . U
H52A H 0.4362 -0.0233 0.0957 0.343 Uiso 0.50 calc . . R .
H52B H 0.5668 -0.0003 0.0783 0.343 Uiso 0.50 calc . . R .
C53 C 0.567(4) -0.165(4) 0.115(4) 0.252(18) Uani 0.50 d . . . U
H53A H 0.5169 -0.2078 0.1070 0.302 Uiso 0.50 calc . . R .
H53B H 0.5925 -0.1956 0.1853 0.302 Uiso 0.50 calc . . R .
C54 C 0.682(4) -0.129(3) 0.025(3) 0.228(17) Uani 0.50 d . . . U
H54A H 0.6476 -0.0925 -0.0420 0.342 Uiso 0.50 calc . . R .
H54B H 0.7374 -0.1929 0.0319 0.342 Uiso 0.50 calc . . R .
H54C H 0.7228 -0.0833 0.0354 0.342 Uiso 0.50 calc . . R .
C48 C 0.4382(12) 0.0931(10) 0.6631(11) 0.094(4) Uani 0.50 d . . D U
H48D H 0.4338 0.1655 0.6518 0.140 Uiso 0.25 calc B 2 R .
H48E H 0.5091 0.0485 0.7016 0.140 Uiso 0.25 calc B 2 R .
H48F H 0.3682 0.0670 0.7001 0.140 Uiso 0.25 calc B 2 R .
H48A H 0.4217 0.1652 0.6093 0.140 Uiso 0.25 calc B 1 R .
H48B H 0.5019 0.0863 0.7048 0.140 Uiso 0.25 calc B 1 R .
H48C H 0.3671 0.0771 0.7039 0.140 Uiso 0.25 calc B 1 R .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl3 2.4282(10) . ?
Ru1 Cl4 2.4312(9) . ?
Ru1 C33 2.167(4) . ?
Ru1 C30 2.230(4) . ?
Ru1 C32 2.151(4) . ?
Ru1 C2 2.081(3) . ?
Ru1 C28 2.200(4) . ?
Ru1 C31 2.258(4) . ?
Ru1 C29 2.172(4) . ?
C22 C21 1.410(10) . ?
C22 C23 1.374(11) . ?
C21 C25 1.420(11) . ?
C21 C20 1.426(6) . ?
C26 C25 1.346(11) . ?
C26 C14 1.450(7) . ?
C5 N6 1.459(6) . ?
C16 C15 1.426(6) . ?
C16 C17 1.439(7) . ?
C16 C11 1.393(7) . ?
N9 C8 1.383(5) . ?
N9 C2 1.360(5) . ?
N9 C10 1.456(5) . ?
C36 C34 1.507(9) . ?
C14 C15 1.403(8) . ?
C14 C13 1.389(9) . ?
C27 C28 1.503(7) . ?
N6 C7 1.386(6) . ?
N6 C2 1.354(5) . ?
C33 C32 1.395(7) . ?
C33 C28 1.422(6) . ?
C15 C20 1.435(8) . ?
C8 C7 1.333(7) . ?
C13 C12 1.409(7) . ?
C35 C34 1.507(7) . ?
C20 C19 1.402(9) . ?
C24 C23 1.362(10) . ?
C24 C19 1.405(8) . ?
C30 C31 1.397(6) . ?
C30 C29 1.409(6) . ?
C18 C17 1.345(7) . ?
C18 C19 1.425(7) . ?
C32 C31 1.437(6) . ?
C11 C12 1.386(7) . ?
C11 C10 1.520(5) . ?
C28 C29 1.410(6) . ?
C31 C34 1.515(7) . ?
Cl44 C41 1.570(10) . ?
Cl46 C41 1.983(10) . ?
Cl42 C41 1.775(8) . ?
C41 Cl43 1.919(11) . ?
C41 Cl45 1.744(8) . ?
C41 Cl47 1.503(10) . ?
Cl39 C37 1.767(10) . ?
C37 Cl40 1.732(9) . ?
C37 Cl38 1.656(11) . ?
C50 C51 1.379(10) . ?
C50 C48 1.52(2) . ?
C49 C51 1.411(9) . ?
C49 C48 1.423(9) . ?
C51 C51 1.08(2) 2_656 ?
C52 C52 1.66(8) 2_655 ?
C52 C53 1.67(5) . ?
C53 C54 1.75(5) . ?

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
Cl3 Ru1 Cl4 84.16(3) . . ?
C33 Ru1 Cl3 159.33(13) . . ?
C33 Ru1 Cl4 116.19(13) . . ?
C33 Ru1 C30 79.19(16) . . ?
C33 Ru1 C28 38.00(17) . . ?
C33 Ru1 C31 68.06(17) . . ?
C33 Ru1 C29 67.84(17) . . ?
C30 Ru1 Cl3 88.53(11) . . ?
C30 Ru1 Cl4 116.68(12) . . ?
C30 Ru1 C31 36.27(15) . . ?
C32 Ru1 Cl3 148.13(13) . . ?
C32 Ru1 Cl4 89.33(12) . . ?
C32 Ru1 C33 37.68(18) . . ?
C32 Ru1 C30 66.71(16) . . ?
C32 Ru1 C28 68.38(17) . . ?
C32 Ru1 C31 37.94(16) . . ?
C32 Ru1 C29 80.08(16) . . ?
C2 Ru1 Cl3 91.02(10) . . ?
C2 Ru1 Cl4 88.03(10) . . ?
C2 Ru1 C33 93.22(15) . . ?
C2 Ru1 C30 155.08(16) . . ?
C2 Ru1 C32 119.97(15) . . ?
C2 Ru1 C28 91.96(15) . . ?
C2 Ru1 C31 157.86(16) . . ?
C2 Ru1 C29 117.89(16) . . ?
C28 Ru1 Cl3 121.67(13) . . ?
C28 Ru1 Cl4 154.16(13) . . ?
C28 Ru1 C30 67.41(16) . . ?
C28 Ru1 C31 80.50(16) . . ?
C31 Ru1 Cl3 110.69(12) . . ?
C31 Ru1 Cl4 89.90(11) . . ?
C29 Ru1 Cl3 92.35(12) . . ?
C29 Ru1 Cl4 153.95(12) . . ?
C29 Ru1 C30 37.30(16) . . ?
C29 Ru1 C28 37.62(17) . . ?
C29 Ru1 C31 67.17(16) . . ?
C23 C22 C21 121.6(5) . . ?
C22 C21 C25 123.6(6) . . ?
C22 C21 C20 118.5(7) . . ?
C25 C21 C20 117.9(6) . . ?
C25 C26 C14 119.7(7) . . ?
C26 C25 C21 123.3(5) . . ?
C15 C16 C17 116.3(4) . . ?
C11 C16 C15 120.2(5) . . ?
C11 C16 C17 123.5(4) . . ?
C8 N9 C10 122.8(4) . . ?
C2 N9 C8 110.9(4) . . ?
C2 N9 C10 126.0(3) . . ?
C15 C14 C26 119.3(6) . . ?
C13 C14 C26 121.7(6) . . ?
C13 C14 C15 119.0(4) . . ?
C7 N6 C5 122.3(4) . . ?
C2 N6 C5 126.6(3) . . ?
C2 N6 C7 111.0(4) . . ?
C32 C33 Ru1 70.5(2) . . ?
C32 C33 C28 120.5(4) . . ?
C28 C33 Ru1 72.2(2) . . ?
C16 C15 C20 120.3(5) . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 C20 120.0(4) . . ?
C7 C8 N9 107.0(4) . . ?
C14 C13 C12 121.3(6) . . ?
C21 C20 C15 119.8(6) . . ?
C19 C20 C21 119.3(5) . . ?
C19 C20 C15 120.8(4) . . ?
C23 C24 C19 122.1(8) . . ?
C31 C30 Ru1 73.0(2) . . ?
C31 C30 C29 121.8(4) . . ?
C29 C30 Ru1 69.1(2) . . ?
C24 C23 C22 119.5(7) . . ?
C17 C18 C19 121.6(6) . . ?
C8 C7 N6 106.9(4) . . ?
C33 C32 Ru1 71.8(2) . . ?
C33 C32 C31 122.1(4) . . ?
C31 C32 Ru1 75.1(2) . . ?
C18 C17 C16 123.0(4) . . ?
N9 C2 Ru1 127.5(3) . . ?
N6 C2 Ru1 128.3(3) . . ?
N6 C2 N9 104.1(3) . . ?
C16 C11 C10 119.7(4) . . ?
C12 C11 C16 119.9(4) . . ?
C12 C11 C10 120.4(4) . . ?
C27 C28 Ru1 131.0(3) . . ?
C33 C28 Ru1 69.8(2) . . ?
C33 C28 C27 121.3(5) . . ?
C29 C28 Ru1 70.1(2) . . ?
C29 C28 C27 121.2(5) . . ?
C29 C28 C33 117.5(4) . . ?
C11 C12 C13 119.9(5) . . ?
C30 C31 Ru1 70.8(2) . . ?
C30 C31 C32 116.5(4) . . ?
C30 C31 C34 123.8(4) . . ?
C32 C31 Ru1 67.0(2) . . ?
C32 C31 C34 119.6(4) . . ?
C34 C31 Ru1 129.3(3) . . ?
C20 C19 C24 119.0(6) . . ?
C20 C19 C18 118.0(5) . . ?
C24 C19 C18 123.0(7) . . ?
C30 C29 Ru1 73.6(2) . . ?
C30 C29 C28 121.4(4) . . ?
C28 C29 Ru1 72.3(2) . . ?
N9 C10 C11 115.1(4) . . ?
C36 C34 C31 114.5(5) . . ?
C35 C34 C36 110.8(5) . . ?
C35 C34 C31 110.5(4) . . ?
Cl44 C41 Cl46 106.6(4) . . ?
Cl44 C41 Cl42 121.1(6) . . ?
Cl44 C41 Cl43 69.4(5) . . ?
Cl44 C41 Cl45 30.8(3) . . ?
Cl42 C41 Cl46 96.9(5) . . ?
Cl42 C41 Cl43 61.3(4) . . ?
Cl43 C41 Cl46 145.2(5) . . ?
Cl45 C41 Cl46 82.8(4) . . ?
Cl45 C41 Cl42 145.3(5) . . ?
Cl45 C41 Cl43 100.2(5) . . ?
Cl47 C41 Cl44 132.1(6) . . ?
Cl47 C41 Cl46 46.4(5) . . ?
Cl47 C41 Cl42 51.0(4) . . ?
Cl47 C41 Cl43 109.3(6) . . ?
Cl47 C41 Cl45 123.5(7) . . ?
Cl40 C37 Cl39 103.2(5) . . ?
Cl38 C37 Cl39 110.7(6) . . ?
Cl38 C37 Cl40 116.9(6) . . ?
C51 C50 C48 135.5(14) . . ?
C51 C49 C48 142.4(15) . . ?
C50 C51 C49 41.9(10) . . ?
C51 C51 C50 157(3) 2_656 . ?
C51 C51 C49 161(3) 2_656 . ?
C52 C52 C53 120(5) 2_655 . ?
C52 C53 C54 84(3) . . ?
C49 C48 C50 39.5(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
