# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_mr091f3
_database_code_depnum_ccdc_archive 'CCDC 870531'
_audit_update_record             
;
2012-03-07 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C63 H82 Cl2 N4 Ru'
_chemical_formula_weight         1067.30

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   11.2060(3)
_cell_length_b                   15.0047(4)
_cell_length_c                   33.7602(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.909(3)
_cell_angle_gamma                90.00
_cell_volume                     5635.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5450
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.065
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2264
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 19.64
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42138
_diffrn_reflns_av_R_equivalents  0.1327
_diffrn_reflns_av_sigmaI/netI    0.2696
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         27.00
_reflns_number_total             12250
_reflns_number_gt                4889
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.35.11'
_computing_cell_refinement       
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.35.11'
_computing_data_reduction        
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.35.11'

_computing_structure_solution    'SIR-97_(Altomare & al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'MERCURY 2.4.5(CCDC, 2011)'
_computing_publication_material  'WINGX (Farrugia, 1999)'

_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     
'calc w=1/[σ²(Fo²)+(0.0103P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12250
_refine_ls_number_parameters     637
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1651
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.0636
_refine_ls_wR_factor_gt          0.0505
_refine_ls_goodness_of_fit_ref   0.685
_refine_ls_restrained_S_all      0.685
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.24209(2) 0.24500(2) 0.472106(10) 0.02039(8) Uani 1 1 d . . .
Cl1 Cl 0.27299(7) 0.39810(5) 0.45280(3) 0.0238(2) Uani 1 1 d . . .
Cl2 Cl 0.18188(8) 0.09202(6) 0.46573(3) 0.0315(3) Uani 1 1 d . . .
N1 N 0.5225(2) 0.21209(17) 0.47004(10) 0.0221(8) Uani 1 1 d . . .
N2 N 0.4167(3) 0.17190(18) 0.41686(10) 0.0237(8) Uani 1 1 d . . .
N3 N -0.0121(2) 0.29191(17) 0.49963(11) 0.0225(8) Uani 1 1 d . . .
N4 N -0.0095(2) 0.30027(17) 0.43652(10) 0.0233(8) Uani 1 1 d . . .
C1 C 0.4050(3) 0.2092(2) 0.45281(12) 0.0220(10) Uani 1 1 d . . .
C2 C 0.6010(3) 0.1770(2) 0.44546(13) 0.0307(11) Uani 1 1 d . . .
H2 H 0.6857 0.1712 0.4515 0.037 Uiso 1 1 calc R . .
C3 C 0.5351(3) 0.1531(2) 0.41199(13) 0.0336(12) Uani 1 1 d . . .
H3 H 0.5635 0.1280 0.3890 0.040 Uiso 1 1 calc R . .
C4 C 0.3150(3) 0.1536(2) 0.38616(12) 0.0220(10) Uani 1 1 d . . .
H4 H 0.2413 0.1621 0.3997 0.026 Uiso 1 1 calc R . .
C5 C 0.3119(3) 0.0560(2) 0.37300(12) 0.0314(11) Uani 1 1 d . . .
H5A H 0.3696 0.0474 0.3533 0.038 Uiso 1 1 calc R . .
H5B H 0.3383 0.0180 0.3964 0.038 Uiso 1 1 calc R . .
C6 C 0.1877(3) 0.0258(2) 0.35456(12) 0.0393(12) Uani 1 1 d . . .
H6A H 0.1458 0.0774 0.3409 0.047 Uiso 1 1 calc R . .
H6B H 0.1411 0.0074 0.3763 0.047 Uiso 1 1 calc R . .
C7 C 0.1876(4) -0.0508(2) 0.32481(14) 0.0457(13) Uani 1 1 d . . .
H7A H 0.2408 -0.0987 0.3369 0.055 Uiso 1 1 calc R . .
H7B H 0.1052 -0.0754 0.3197 0.055 Uiso 1 1 calc R . .
C8 C 0.2287(4) -0.0239(2) 0.28556(13) 0.0410(12) Uani 1 1 d . . .
H8A H 0.2437 -0.0784 0.2704 0.049 Uiso 1 1 calc R . .
H8B H 0.3057 0.0087 0.2909 0.049 Uiso 1 1 calc R . .
C9 C 0.1377(3) 0.0349(2) 0.25974(13) 0.0392(12) Uani 1 1 d . . .
H9A H 0.0681 -0.0023 0.2493 0.047 Uiso 1 1 calc R . .
H9B H 0.1081 0.0814 0.2769 0.047 Uiso 1 1 calc R . .
C10 C 0.1868(3) 0.0799(3) 0.22498(13) 0.0426(12) Uani 1 1 d . . .
H10A H 0.1205 0.1131 0.2094 0.051 Uiso 1 1 calc R . .
H10B H 0.2139 0.0333 0.2074 0.051 Uiso 1 1 calc R . .
C11 C 0.2904(3) 0.1440(2) 0.23628(12) 0.0406(12) Uani 1 1 d . . .
H11A H 0.3543 0.1124 0.2537 0.049 Uiso 1 1 calc R . .
H11B H 0.3245 0.1620 0.2118 0.049 Uiso 1 1 calc R . .
C12 C 0.2549(3) 0.2275(2) 0.25775(12) 0.0396(12) Uani 1 1 d . . .
H12A H 0.1909 0.2117 0.2743 0.048 Uiso 1 1 calc R . .
H12B H 0.2208 0.2713 0.2375 0.048 Uiso 1 1 calc R . .
C13 C 0.3577(3) 0.2716(2) 0.28435(12) 0.0387(12) Uani 1 1 d . . .
H13A H 0.3322 0.3321 0.2916 0.046 Uiso 1 1 calc R . .
H13B H 0.4272 0.2784 0.2690 0.046 Uiso 1 1 calc R . .
C14 C 0.3983(3) 0.2198(2) 0.32273(12) 0.0287(11) Uani 1 1 d . . .
H14A H 0.4746 0.2455 0.3356 0.034 Uiso 1 1 calc R . .
H14B H 0.4139 0.1571 0.3158 0.034 Uiso 1 1 calc R . .
C15 C 0.3048(3) 0.2218(2) 0.35236(11) 0.0258(10) Uani 1 1 d . . .
H15A H 0.3072 0.2819 0.3646 0.031 Uiso 1 1 calc R . .
H15B H 0.2245 0.2148 0.3369 0.031 Uiso 1 1 calc R . .
C16 C 0.5657(3) 0.2414(3) 0.50991(11) 0.0186(9) Uani 1 1 d . . .
C17 C 0.5800(3) 0.1794(2) 0.54039(14) 0.0252(11) Uani 1 1 d . . .
C18 C 0.6302(3) 0.2083(3) 0.57771(13) 0.0272(12) Uani 1 1 d . . .
H18 H 0.6387 0.1668 0.5991 0.033 Uiso 1 1 calc R . .
C19 C 0.6687(3) 0.2954(3) 0.58496(14) 0.0249(11) Uani 1 1 d . . .
C20 C 0.6547(3) 0.3542(2) 0.55385(13) 0.0230(10) Uani 1 1 d . . .
H20 H 0.6813 0.4139 0.5583 0.028 Uiso 1 1 calc R . .
C21 C 0.6027(3) 0.3296(2) 0.51581(13) 0.0197(10) Uani 1 1 d . . .
C22 C 0.5443(3) 0.0837(2) 0.53341(13) 0.0392(12) Uani 1 1 d . . .
H22A H 0.5201 0.0584 0.5580 0.059 Uiso 1 1 calc R . .
H22B H 0.6126 0.0500 0.5256 0.059 Uiso 1 1 calc R . .
H22C H 0.4768 0.0802 0.5121 0.059 Uiso 1 1 calc R . .
C23 C 0.7221(3) 0.3246(2) 0.62588(12) 0.0362(12) Uani 1 1 d . . .
H23A H 0.7285 0.2731 0.6439 0.054 Uiso 1 1 calc R . .
H23B H 0.6704 0.3699 0.6359 0.054 Uiso 1 1 calc R . .
H23C H 0.8022 0.3496 0.6245 0.054 Uiso 1 1 calc R . .
C24 C 0.5890(3) 0.3960(2) 0.48242(12) 0.0297(11) Uani 1 1 d . . .
H24A H 0.6304 0.4514 0.4912 0.044 Uiso 1 1 calc R . .
H24B H 0.5035 0.4083 0.4747 0.044 Uiso 1 1 calc R . .
H24C H 0.6242 0.3718 0.4595 0.044 Uiso 1 1 calc R . .
C25 C 0.2899(2) 0.2539(3) 0.52657(10) 0.0188(8) Uani 1 1 d . . .
C26 C 0.3353(3) 0.3371(2) 0.54632(13) 0.0231(10) Uani 1 1 d . . .
H26 H 0.3459 0.3912 0.5326 0.028 Uiso 1 1 calc R . .
C27 C 0.3598(3) 0.3273(2) 0.58574(14) 0.0242(10) Uani 1 1 d . . .
C28 C 0.3376(3) 0.2339(3) 0.59584(12) 0.0260(10) Uani 1 1 d . . .
C29 C 0.3578(3) 0.1878(3) 0.63108(14) 0.0368(12) Uani 1 1 d . . .
H29 H 0.3919 0.2172 0.6547 0.044 Uiso 1 1 calc R . .
C30 C 0.3282(3) 0.0977(3) 0.63223(15) 0.0438(13) Uani 1 1 d . . .
H30 H 0.3439 0.0659 0.6566 0.053 Uiso 1 1 calc R . .
C31 C 0.2776(4) 0.0549(3) 0.59923(15) 0.0457(13) Uani 1 1 d . . .
H31 H 0.2529 -0.0054 0.6009 0.055 Uiso 1 1 calc R . .
C32 C 0.2613(3) 0.1006(2) 0.56171(14) 0.0384(12) Uani 1 1 d . . .
H32 H 0.2292 0.0703 0.5381 0.046 Uiso 1 1 calc R . .
C33 C 0.2927(3) 0.1883(2) 0.56040(14) 0.0253(11) Uani 1 1 d . . .
C34 C 0.3928(3) 0.4002(3) 0.61418(13) 0.0250(10) Uani 1 1 d . . .
C35 C 0.3550(3) 0.4016(3) 0.65176(14) 0.0360(12) Uani 1 1 d . . .
H35 H 0.3126 0.3518 0.6604 0.043 Uiso 1 1 calc R . .
C36 C 0.3777(3) 0.4740(3) 0.67707(13) 0.0400(12) Uani 1 1 d . . .
H36 H 0.3507 0.4731 0.7027 0.048 Uiso 1 1 calc R . .
C37 C 0.4393(3) 0.5474(3) 0.66542(14) 0.0424(12) Uani 1 1 d . . .
H37 H 0.4545 0.5974 0.6825 0.051 Uiso 1 1 calc R . .
C38 C 0.4782(3) 0.5458(3) 0.62787(14) 0.0407(12) Uani 1 1 d . . .
H38 H 0.5218 0.5953 0.6194 0.049 Uiso 1 1 calc R . .
C39 C 0.4550(3) 0.4735(2) 0.60240(13) 0.0320(11) Uani 1 1 d . . .
H39 H 0.4818 0.4743 0.5768 0.038 Uiso 1 1 calc R . .
C40 C 0.0628(3) 0.2793(2) 0.47077(13) 0.0223(10) Uani 1 1 d . . .
C41 C -0.1244(3) 0.3197(2) 0.48357(14) 0.0309(12) Uani 1 1 d . . .
H41 H -0.1903 0.3325 0.4980 0.037 Uiso 1 1 calc R . .
C42 C -0.1244(3) 0.3255(2) 0.44405(13) 0.0270(11) Uani 1 1 d . . .
H42 H -0.1894 0.3431 0.4250 0.032 Uiso 1 1 calc R . .
C43 C 0.0288(3) 0.2985(2) 0.39644(13) 0.0266(10) Uani 1 1 d . . .
H43 H 0.1182 0.2914 0.4003 0.032 Uiso 1 1 calc R . .
C44 C -0.0212(3) 0.2170(2) 0.37293(12) 0.0321(11) Uani 1 1 d . . .
H44A H 0.0081 0.1631 0.3879 0.039 Uiso 1 1 calc R . .
H44B H 0.0131 0.2161 0.3472 0.039 Uiso 1 1 calc R . .
C45 C -0.1584(3) 0.2102(2) 0.36388(13) 0.0439(13) Uani 1 1 d . . .
H45A H -0.1919 0.2703 0.3575 0.053 Uiso 1 1 calc R . .
H45B H -0.1919 0.1885 0.3880 0.053 Uiso 1 1 calc R . .
C46 C -0.1980(4) 0.1465(3) 0.32851(18) 0.079(2) Uani 1 1 d . . .
H46A H -0.1550 0.0891 0.3330 0.095 Uiso 1 1 calc R . .
H46B H -0.2852 0.1345 0.3275 0.095 Uiso 1 1 calc R . .
C47 C -0.1721(4) 0.1860(4) 0.28817(18) 0.102(2) Uani 1 1 d . . .
H47A H -0.0865 0.2038 0.2903 0.123 Uiso 1 1 calc R . .
H47B H -0.1853 0.1392 0.2675 0.123 Uiso 1 1 calc R . .
C48 C -0.2496(4) 0.2662(5) 0.27484(16) 0.114(3) Uani 1 1 d . . .
H48A H -0.2575 0.3047 0.2982 0.137 Uiso 1 1 calc R . .
H48B H -0.3310 0.2455 0.2642 0.137 Uiso 1 1 calc R . .
C49 C -0.1969(5) 0.3214(5) 0.24270(18) 0.140(3) Uani 1 1 d . . .
H49A H -0.1827 0.2814 0.2204 0.167 Uiso 1 1 calc R . .
H49B H -0.2570 0.3664 0.2321 0.167 Uiso 1 1 calc R . .
C50 C -0.0801(4) 0.3689(4) 0.25734(16) 0.108(2) Uani 1 1 d . . .
H50A H -0.0228 0.3248 0.2705 0.129 Uiso 1 1 calc R . .
H50B H -0.0450 0.3927 0.2339 0.129 Uiso 1 1 calc R . .
C51 C -0.0927(4) 0.4447(4) 0.28619(18) 0.098(2) Uani 1 1 d . . .
H51A H -0.1246 0.4978 0.2710 0.118 Uiso 1 1 calc R . .
H51B H -0.1514 0.4276 0.3045 0.118 Uiso 1 1 calc R . .
C52 C 0.0240(4) 0.4684(3) 0.31020(15) 0.0622(16) Uani 1 1 d . . .
H52A H 0.0125 0.5248 0.3245 0.075 Uiso 1 1 calc R . .
H52B H 0.0838 0.4801 0.2915 0.075 Uiso 1 1 calc R . .
C53 C 0.0763(3) 0.4004(3) 0.34030(13) 0.0391(12) Uani 1 1 d . . .
H53A H 0.1587 0.4192 0.3509 0.047 Uiso 1 1 calc R . .
H53B H 0.0824 0.3426 0.3266 0.047 Uiso 1 1 calc R . .
C54 C 0.0036(3) 0.3873(2) 0.37509(12) 0.0314(11) Uani 1 1 d . . .
H54A H -0.0830 0.3907 0.3651 0.038 Uiso 1 1 calc R . .
H54B H 0.0221 0.4363 0.3945 0.038 Uiso 1 1 calc R . .
C55 C 0.0147(3) 0.2812(2) 0.54212(13) 0.0223(10) Uani 1 1 d . . .
C56 C -0.0129(3) 0.2005(3) 0.55913(14) 0.0287(11) Uani 1 1 d . . .
C57 C 0.0037(3) 0.1943(3) 0.60028(14) 0.0331(12) Uani 1 1 d . . .
H57 H -0.0137 0.1394 0.6124 0.040 Uiso 1 1 calc R . .
C58 C 0.0444(3) 0.2648(3) 0.62434(13) 0.0288(10) Uani 1 1 d . . .
C59 C 0.0682(3) 0.3453(2) 0.60594(13) 0.0258(10) Uani 1 1 d . . .
H59 H 0.0949 0.3948 0.6221 0.031 Uiso 1 1 calc R . .
C60 C 0.0543(3) 0.3550(2) 0.56525(13) 0.0237(10) Uani 1 1 d . . .
C61 C -0.0607(3) 0.1236(2) 0.53330(13) 0.0456(14) Uani 1 1 d . . .
H61A H -0.0083 0.1133 0.5125 0.068 Uiso 1 1 calc R . .
H61B H -0.1421 0.1375 0.5208 0.068 Uiso 1 1 calc R . .
H61C H -0.0628 0.0699 0.5497 0.068 Uiso 1 1 calc R . .
C62 C 0.0591(3) 0.2563(3) 0.66907(11) 0.0432(11) Uani 1 1 d . . .
H62A H 0.1038 0.3077 0.6810 0.065 Uiso 1 1 calc R . .
H62B H 0.1033 0.2014 0.6769 0.065 Uiso 1 1 calc R . .
H62C H -0.0203 0.2540 0.6784 0.065 Uiso 1 1 calc R . .
C63 C 0.0771(3) 0.44361(19) 0.54618(12) 0.0269(10) Uani 1 1 d . . .
H63A H 0.1132 0.4335 0.5215 0.040 Uiso 1 1 calc R . .
H63B H 0.1319 0.4792 0.5647 0.040 Uiso 1 1 calc R . .
H63C H 0.0008 0.4755 0.5400 0.040 Uiso 1 1 calc R . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate
(isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C25 1.857(3) . ?
Ru1 C40 2.070(3) . ?
Ru1 C1 2.082(4) . ?
Ru1 Cl2 2.3950(9) . ?
Ru1 Cl1 2.4240(9) . ?
N1 C1 1.374(4) . ?
N1 C2 1.384(4) . ?
N1 C16 1.443(4) . ?
N2 C1 1.357(4) . ?
N2 C3 1.385(4) . ?
N2 C4 1.471(4) . ?
N3 C40 1.373(4) . ?
N3 C41 1.375(4) . ?
N3 C55 1.439(5) . ?
N4 C40 1.366(4) . ?
N4 C42 1.394(4) . ?
N4 C43 1.468(5) . ?
C2 C3 1.323(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C15 1.527(4) . ?
C4 C5 1.530(4) . ?
C4 H4 1.0000 . ?
C5 C6 1.523(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.527(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.509(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.538(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.513(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.521(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.524(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.525(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.532(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.533(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.382(5) . ?
C16 C21 1.394(4) . ?
C17 C18 1.386(5) . ?
C17 C22 1.503(4) . ?
C18 C19 1.390(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.366(5) . ?
C19 C23 1.503(5) . ?
C20 C21 1.395(5) . ?
C20 H20 0.9500 . ?
C21 C24 1.499(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.477(4) . ?
C25 C33 1.504(5) . ?
C26 C27 1.334(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.470(5) . ?
C27 C34 1.474(5) . ?
C28 C29 1.372(5) . ?
C28 C33 1.417(5) . ?
C29 C30 1.393(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.351(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.432(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.365(4) . ?
C32 H32 0.9500 . ?
C34 C35 1.385(5) . ?
C34 C39 1.385(4) . ?
C35 C36 1.386(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(5) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C41 C42 1.337(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C54 1.524(4) . ?
C43 C44 1.527(4) . ?
C43 H43 1.0000 . ?
C44 C45 1.535(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.552(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.545(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.520(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.538(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.520(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.515(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.496(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.508(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.520(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.392(4) . ?
C55 C60 1.395(5) . ?
C56 C57 1.382(6) . ?
C56 C61 1.505(5) . ?
C57 C58 1.378(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.398(5) . ?
C58 C62 1.505(5) . ?
C59 C60 1.371(5) . ?
C59 H59 0.9500 . ?
C60 C63 1.512(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 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
C25 Ru1 C40 99.65(14) . . ?
C25 Ru1 C1 99.72(14) . . ?
C40 Ru1 C1 160.61(16) . . ?
C25 Ru1 Cl2 101.66(12) . . ?
C40 Ru1 Cl2 88.52(9) . . ?
C1 Ru1 Cl2 88.43(9) . . ?
C25 Ru1 Cl1 99.49(12) . . ?
C40 Ru1 Cl1 85.87(9) . . ?
C1 Ru1 Cl1 90.09(9) . . ?
Cl2 Ru1 Cl1 158.74(4) . . ?
C1 N1 C2 112.3(3) . . ?
C1 N1 C16 127.0(3) . . ?
C2 N1 C16 120.6(3) . . ?
C1 N2 C3 112.8(3) . . ?
C1 N2 C4 123.9(3) . . ?
C3 N2 C4 123.4(3) . . ?
C40 N3 C41 111.8(4) . . ?
C40 N3 C55 128.3(3) . . ?
C41 N3 C55 119.9(3) . . ?
C40 N4 C42 112.0(3) . . ?
C40 N4 C43 124.5(3) . . ?
C42 N4 C43 123.5(3) . . ?
N2 C1 N1 101.6(3) . . ?
N2 C1 Ru1 124.7(3) . . ?
N1 C1 Ru1 133.7(3) . . ?
C3 C2 N1 106.6(3) . . ?
C3 C2 H2 126.7 . . ?
N1 C2 H2 126.7 . . ?
C2 C3 N2 106.7(4) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
N2 C4 C15 112.5(3) . . ?
N2 C4 C5 111.8(3) . . ?
C15 C4 C5 115.3(3) . . ?
N2 C4 H4 105.4 . . ?
C15 C4 H4 105.4 . . ?
C5 C4 H4 105.4 . . ?
C6 C5 C4 113.0(3) . . ?
C6 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 C7 114.9(3) . . ?
C5 C6 H6A 108.5 . . ?
C7 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
C7 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C8 C7 C6 113.6(3) . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C7 C8 C9 113.6(4) . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C8 114.7(3) . . ?
C10 C9 H9A 108.6 . . ?
C8 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 C11 115.2(4) . . ?
C9 C10 H10A 108.5 . . ?
C11 C10 H10A 108.5 . . ?
C9 C10 H10B 108.5 . . ?
C11 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
C12 C11 C10 113.8(3) . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C11 C12 C13 114.5(3) . . ?
C11 C12 H12A 108.6 . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
C13 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C12 C13 C14 113.8(3) . . ?
C12 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
C12 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 C15 112.7(3) . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C4 C15 C14 118.6(3) . . ?
C4 C15 H15A 107.7 . . ?
C14 C15 H15A 107.7 . . ?
C4 C15 H15B 107.7 . . ?
C14 C15 H15B 107.7 . . ?
H15A C15 H15B 107.1 . . ?
C17 C16 C21 121.8(4) . . ?
C17 C16 N1 119.0(3) . . ?
C21 C16 N1 118.9(4) . . ?
C16 C17 C18 117.7(3) . . ?
C16 C17 C22 121.4(4) . . ?
C18 C17 C22 120.8(4) . . ?
C17 C18 C19 122.5(4) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C20 C19 C18 117.9(4) . . ?
C20 C19 C23 121.0(4) . . ?
C18 C19 C23 121.1(4) . . ?
C19 C20 C21 122.2(4) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C20 C21 C16 117.9(4) . . ?
C20 C21 C24 120.7(3) . . ?
C16 C21 C24 121.5(4) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C33 103.6(3) . . ?
C26 C25 Ru1 123.4(3) . . ?
C33 C25 Ru1 133.0(3) . . ?
C27 C26 C25 112.1(4) . . ?
C27 C26 H26 124.0 . . ?
C25 C26 H26 124.0 . . ?
C26 C27 C28 108.4(4) . . ?
C26 C27 C34 125.0(4) . . ?
C28 C27 C34 126.4(4) . . ?
C29 C28 C33 119.6(4) . . ?
C29 C28 C27 131.9(4) . . ?
C33 C28 C27 108.5(4) . . ?
C28 C29 C30 119.9(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 121.1(5) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C32 119.9(4) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 119.0(4) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C32 C33 C28 120.3(4) . . ?
C32 C33 C25 132.3(4) . . ?
C28 C33 C25 107.4(3) . . ?
C35 C34 C39 118.1(4) . . ?
C35 C34 C27 121.9(4) . . ?
C39 C34 C27 119.8(4) . . ?
C34 C35 C36 121.5(4) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C37 C36 C35 120.7(4) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 117.9(4) . . ?
C36 C37 H37 121.0 . . ?
C38 C37 H37 121.0 . . ?
C37 C38 C39 121.4(4) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C38 C39 C34 120.4(4) . . ?
C38 C39 H39 119.8 . . ?
C34 C39 H39 119.8 . . ?
N4 C40 N3 102.6(3) . . ?
N4 C40 Ru1 123.4(3) . . ?
N3 C40 Ru1 133.9(3) . . ?
C42 C41 N3 107.6(4) . . ?
C42 C41 H41 126.2 . . ?
N3 C41 H41 126.2 . . ?
C41 C42 N4 106.0(4) . . ?
C41 C42 H42 127.0 . . ?
N4 C42 H42 127.0 . . ?
N4 C43 C54 111.2(3) . . ?
N4 C43 C44 111.3(3) . . ?
C54 C43 C44 114.7(3) . . ?
N4 C43 H43 106.3 . . ?
C54 C43 H43 106.3 . . ?
C44 C43 H43 106.3 . . ?
C43 C44 C45 116.9(3) . . ?
C43 C44 H44A 108.1 . . ?
C45 C44 H44A 108.1 . . ?
C43 C44 H44B 108.1 . . ?
C45 C44 H44B 108.1 . . ?
H44A C44 H44B 107.3 . . ?
C44 C45 C46 112.4(3) . . ?
C44 C45 H45A 109.1 . . ?
C46 C45 H45A 109.1 . . ?
C44 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.9 . . ?
C47 C46 C45 112.0(4) . . ?
C47 C46 H46A 109.2 . . ?
C45 C46 H46A 109.2 . . ?
C47 C46 H46B 109.2 . . ?
C45 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C46 113.8(5) . . ?
C48 C47 H47A 108.8 . . ?
C46 C47 H47A 108.8 . . ?
C48 C47 H47B 108.8 . . ?
C46 C47 H47B 108.8 . . ?
H47A C47 H47B 107.7 . . ?
C47 C48 C49 112.4(5) . . ?
C47 C48 H48A 109.1 . . ?
C49 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
C49 C48 H48B 109.1 . . ?
H48A C48 H48B 107.9 . . ?
C50 C49 C48 114.3(5) . . ?
C50 C49 H49A 108.7 . . ?
C48 C49 H49A 108.7 . . ?
C50 C49 H49B 108.7 . . ?
C48 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
C51 C50 C49 114.7(5) . . ?
C51 C50 H50A 108.6 . . ?
C49 C50 H50A 108.6 . . ?
C51 C50 H50B 108.6 . . ?
C49 C50 H50B 108.6 . . ?
H50A C50 H50B 107.6 . . ?
C52 C51 C50 112.6(4) . . ?
C52 C51 H51A 109.1 . . ?
C50 C51 H51A 109.1 . . ?
C52 C51 H51B 109.1 . . ?
C50 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
C51 C52 C53 116.6(4) . . ?
C51 C52 H52A 108.1 . . ?
C53 C52 H52A 108.1 . . ?
C51 C52 H52B 108.1 . . ?
C53 C52 H52B 108.1 . . ?
H52A C52 H52B 107.3 . . ?
C52 C53 C54 114.1(3) . . ?
C52 C53 H53A 108.7 . . ?
C54 C53 H53A 108.7 . . ?
C52 C53 H53B 108.7 . . ?
C54 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C53 C54 C43 113.1(3) . . ?
C53 C54 H54A 109.0 . . ?
C43 C54 H54A 109.0 . . ?
C53 C54 H54B 109.0 . . ?
C43 C54 H54B 108.9 . . ?
H54A C54 H54B 107.8 . . ?
C56 C55 C60 122.1(4) . . ?
C56 C55 N3 118.6(4) . . ?
C60 C55 N3 118.9(3) . . ?
C57 C56 C55 117.6(4) . . ?
C57 C56 C61 121.7(4) . . ?
C55 C56 C61 120.6(4) . . ?
C58 C57 C56 122.4(4) . . ?
C58 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
C57 C58 C59 117.9(4) . . ?
C57 C58 C62 121.0(4) . . ?
C59 C58 C62 121.1(4) . . ?
C60 C59 C58 122.2(4) . . ?
C60 C59 H59 118.9 . . ?
C58 C59 H59 118.9 . . ?
C59 C60 C55 117.8(4) . . ?
C59 C60 C63 121.0(4) . . ?
C55 C60 C63 121.2(4) . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 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
C3 N2 C1 N1 -0.3(4) . . . . ?
C4 N2 C1 N1 180.0(3) . . . . ?
C3 N2 C1 Ru1 -178.8(2) . . . . ?
C4 N2 C1 Ru1 1.4(5) . . . . ?
C2 N1 C1 N2 -0.6(4) . . . . ?
C16 N1 C1 N2 -176.5(3) . . . . ?
C2 N1 C1 Ru1 177.7(3) . . . . ?
C16 N1 C1 Ru1 1.9(5) . . . . ?
C25 Ru1 C1 N2 162.2(3) . . . . ?
C40 Ru1 C1 N2 -20.4(6) . . . . ?
Cl2 Ru1 C1 N2 60.6(3) . . . . ?
Cl1 Ru1 C1 N2 -98.2(3) . . . . ?
C25 Ru1 C1 N1 -15.8(4) . . . . ?
C40 Ru1 C1 N1 161.6(3) . . . . ?
Cl2 Ru1 C1 N1 -117.4(3) . . . . ?
Cl1 Ru1 C1 N1 83.8(3) . . . . ?
C1 N1 C2 C3 1.3(4) . . . . ?
C16 N1 C2 C3 177.5(3) . . . . ?
N1 C2 C3 N2 -1.4(4) . . . . ?
C1 N2 C3 C2 1.1(5) . . . . ?
C4 N2 C3 C2 -179.1(3) . . . . ?
C1 N2 C4 C15 103.0(4) . . . . ?
C3 N2 C4 C15 -76.7(4) . . . . ?
C1 N2 C4 C5 -125.4(4) . . . . ?
C3 N2 C4 C5 54.9(5) . . . . ?
N2 C4 C5 C6 157.6(3) . . . . ?
C15 C4 C5 C6 -72.1(4) . . . . ?
C4 C5 C6 C7 153.3(3) . . . . ?
C5 C6 C7 C8 -72.5(5) . . . . ?
C6 C7 C8 C9 -71.2(4) . . . . ?
C7 C8 C9 C10 166.8(3) . . . . ?
C8 C9 C10 C11 -61.6(5) . . . . ?
C9 C10 C11 C12 -67.8(4) . . . . ?
C10 C11 C12 C13 155.2(3) . . . . ?
C11 C12 C13 C14 -72.5(4) . . . . ?
C12 C13 C14 C15 -69.9(4) . . . . ?
N2 C4 C15 C14 71.9(4) . . . . ?
C5 C4 C15 C14 -58.0(4) . . . . ?
C13 C14 C15 C4 163.2(3) . . . . ?
C1 N1 C16 C17 91.8(4) . . . . ?
C2 N1 C16 C17 -83.7(4) . . . . ?
C1 N1 C16 C21 -94.4(4) . . . . ?
C2 N1 C16 C21 90.1(4) . . . . ?
C21 C16 C17 C18 1.6(5) . . . . ?
N1 C16 C17 C18 175.2(3) . . . . ?
C21 C16 C17 C22 -177.6(3) . . . . ?
N1 C16 C17 C22 -4.0(5) . . . . ?
C16 C17 C18 C19 -1.7(6) . . . . ?
C22 C17 C18 C19 177.5(4) . . . . ?
C17 C18 C19 C20 0.6(6) . . . . ?
C17 C18 C19 C23 179.6(3) . . . . ?
C18 C19 C20 C21 0.7(6) . . . . ?
C23 C19 C20 C21 -178.4(3) . . . . ?
C19 C20 C21 C16 -0.8(5) . . . . ?
C19 C20 C21 C24 -180.0(3) . . . . ?
C17 C16 C21 C20 -0.4(5) . . . . ?
N1 C16 C21 C20 -174.0(3) . . . . ?
C17 C16 C21 C24 178.8(3) . . . . ?
N1 C16 C21 C24 5.2(5) . . . . ?
C40 Ru1 C25 C26 -89.2(2) . . . . ?
C1 Ru1 C25 C26 89.9(3) . . . . ?
Cl2 Ru1 C25 C26 -179.7(2) . . . . ?
Cl1 Ru1 C25 C26 -1.8(2) . . . . ?
C40 Ru1 C25 C33 89.7(3) . . . . ?
C1 Ru1 C25 C33 -91.2(3) . . . . ?
Cl2 Ru1 C25 C33 -0.8(3) . . . . ?
Cl1 Ru1 C25 C33 177.1(3) . . . . ?
C33 C25 C26 C27 -1.4(4) . . . . ?
Ru1 C25 C26 C27 177.8(2) . . . . ?
C25 C26 C27 C28 2.5(4) . . . . ?
C25 C26 C27 C34 -172.4(3) . . . . ?
C26 C27 C28 C29 173.9(4) . . . . ?
C34 C27 C28 C29 -11.3(6) . . . . ?
C26 C27 C28 C33 -2.6(4) . . . . ?
C34 C27 C28 C33 172.2(3) . . . . ?
C33 C28 C29 C30 -3.4(6) . . . . ?
C27 C28 C29 C30 -179.6(4) . . . . ?
C28 C29 C30 C31 -1.2(6) . . . . ?
C29 C30 C31 C32 4.4(6) . . . . ?
C30 C31 C32 C33 -2.8(6) . . . . ?
C31 C32 C33 C28 -1.7(6) . . . . ?
C31 C32 C33 C25 178.4(3) . . . . ?
C29 C28 C33 C32 4.9(6) . . . . ?
C27 C28 C33 C32 -178.1(3) . . . . ?
C29 C28 C33 C25 -175.3(3) . . . . ?
C27 C28 C33 C25 1.7(4) . . . . ?
C26 C25 C33 C32 179.5(4) . . . . ?
Ru1 C25 C33 C32 0.5(6) . . . . ?
C26 C25 C33 C28 -0.3(3) . . . . ?
Ru1 C25 C33 C28 -179.4(2) . . . . ?
C26 C27 C34 C35 143.7(4) . . . . ?
C28 C27 C34 C35 -30.3(6) . . . . ?
C26 C27 C34 C39 -31.0(6) . . . . ?
C28 C27 C34 C39 155.0(3) . . . . ?
C39 C34 C35 C36 0.3(6) . . . . ?
C27 C34 C35 C36 -174.5(3) . . . . ?
C34 C35 C36 C37 -0.1(6) . . . . ?
C35 C36 C37 C38 -0.6(6) . . . . ?
C36 C37 C38 C39 0.9(6) . . . . ?
C37 C38 C39 C34 -0.7(6) . . . . ?
C35 C34 C39 C38 0.0(6) . . . . ?
C27 C34 C39 C38 174.9(3) . . . . ?
C42 N4 C40 N3 0.4(4) . . . . ?
C43 N4 C40 N3 179.2(3) . . . . ?
C42 N4 C40 Ru1 -176.8(2) . . . . ?
C43 N4 C40 Ru1 2.0(4) . . . . ?
C41 N3 C40 N4 -0.3(4) . . . . ?
C55 N3 C40 N4 -179.0(3) . . . . ?
C41 N3 C40 Ru1 176.5(2) . . . . ?
C55 N3 C40 Ru1 -2.2(5) . . . . ?
C25 Ru1 C40 N4 166.6(3) . . . . ?
C1 Ru1 C40 N4 -10.8(6) . . . . ?
Cl2 Ru1 C40 N4 -91.8(3) . . . . ?
Cl1 Ru1 C40 N4 67.6(3) . . . . ?
C25 Ru1 C40 N3 -9.7(3) . . . . ?
C1 Ru1 C40 N3 172.9(3) . . . . ?
Cl2 Ru1 C40 N3 91.9(3) . . . . ?
Cl1 Ru1 C40 N3 -108.6(3) . . . . ?
C40 N3 C41 C42 0.1(4) . . . . ?
C55 N3 C41 C42 178.9(3) . . . . ?
N3 C41 C42 N4 0.2(4) . . . . ?
C40 N4 C42 C41 -0.4(4) . . . . ?
C43 N4 C42 C41 -179.2(3) . . . . ?
C40 N4 C43 C54 -126.2(3) . . . . ?
C42 N4 C43 C54 52.5(4) . . . . ?
C40 N4 C43 C44 104.5(3) . . . . ?
C42 N4 C43 C44 -76.8(4) . . . . ?
N4 C43 C44 C45 63.0(4) . . . . ?
C54 C43 C44 C45 -64.4(5) . . . . ?
C43 C44 C45 C46 159.8(4) . . . . ?
C44 C45 C46 C47 -70.7(5) . . . . ?
C45 C46 C47 C48 -68.5(5) . . . . ?
C46 C47 C48 C49 161.8(5) . . . . ?
C47 C48 C49 C50 -67.6(7) . . . . ?
C48 C49 C50 C51 -69.1(8) . . . . ?
C49 C50 C51 C52 160.3(5) . . . . ?
C50 C51 C52 C53 -68.3(6) . . . . ?
C51 C52 C53 C54 -67.7(6) . . . . ?
C52 C53 C54 C43 159.1(3) . . . . ?
N4 C43 C54 C53 161.0(3) . . . . ?
C44 C43 C54 C53 -71.5(4) . . . . ?
C40 N3 C55 C56 -95.1(4) . . . . ?
C41 N3 C55 C56 86.2(4) . . . . ?
C40 N3 C55 C60 92.2(4) . . . . ?
C41 N3 C55 C60 -86.5(4) . . . . ?
C60 C55 C56 C57 -2.0(6) . . . . ?
N3 C55 C56 C57 -174.4(3) . . . . ?
C60 C55 C56 C61 177.2(3) . . . . ?
N3 C55 C56 C61 4.8(5) . . . . ?
C55 C56 C57 C58 0.8(6) . . . . ?
C61 C56 C57 C58 -178.3(3) . . . . ?
C56 C57 C58 C59 0.7(6) . . . . ?
C56 C57 C58 C62 178.8(3) . . . . ?
C57 C58 C59 C60 -1.2(5) . . . . ?
C62 C58 C59 C60 -179.3(3) . . . . ?
C58 C59 C60 C55 0.2(5) . . . . ?
C58 C59 C60 C63 178.1(3) . . . . ?
C56 C55 C60 C59 1.5(5) . . . . ?
N3 C55 C60 C59 173.9(3) . . . . ?
C56 C55 C60 C63 -176.5(3) . . . . ?
N3 C55 C60 C63 -4.1(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.071


####################################################################### 
# 
# 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_mrcatbisc7
_database_code_depnum_ccdc_archive 'CCDC 907749'
_audit_update_record             
;
2012-10-25 deposited with the CCDC.
2018-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H62 Cl2 N4 Ru'
_chemical_formula_weight         927.04

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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.017(2)
_cell_length_b                   12.562(2)
_cell_length_c                   16.608(2)
_cell_angle_alpha                80.103(10)
_cell_angle_beta                 89.839(10)
_cell_angle_gamma                70.644(10)
_cell_volume                     2326.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    5358
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.018
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             972
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD Saphire 3 Xcalibur'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean 16.1852
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17291
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_sigmaI/netI    0.3278
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         27.00
_reflns_number_total             9706
_reflns_number_gt                3618
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlis CCD, Oxford Diffraction Ltd.,Version 1.171.35.11'
_computing_cell_refinement       
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.35.11'
_computing_data_reduction        
'CrysAlis RED, Oxford Diffraction Ltd.,Version 1.171.35.11'

_computing_structure_solution    'SIR-97_(Altomare & al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'MERCURY 2.4.5(CCDC, 2011)'
_computing_publication_material  'WINGX (Farrugia, 1999)'

_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     
'calc w=1/[σ²(Fo²)+(0.0276P)²+0.0000P] 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         9706
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1877
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   0.715
_refine_ls_restrained_S_all      0.715
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.79568(4) 0.39701(5) 0.76441(3) 0.02670(15) Uani 1 1 d . . .
Cl1 Cl 0.89582(13) 0.50732(13) 0.81611(8) 0.0369(4) Uani 1 1 d . . .
Cl2 Cl 0.65863(12) 0.32090(13) 0.71545(8) 0.0310(4) Uani 1 1 d . . .
N1 N 0.8054(4) 0.4652(4) 0.5718(3) 0.0279(12) Uani 1 1 d . . .
N2 N 0.7331(4) 0.6153(4) 0.6266(3) 0.0316(12) Uani 1 1 d . . .
N3 N 0.8756(4) 0.2507(4) 0.9430(3) 0.0249(11) Uani 1 1 d . . .
N4 N 0.6864(4) 0.3101(4) 0.9225(2) 0.0262(12) Uani 1 1 d . . .
C1 C 0.7775(4) 0.4987(5) 0.6458(3) 0.0262(14) Uani 1 1 d . . .
C2 C 0.7789(5) 0.5589(6) 0.5095(4) 0.0414(17) Uani 1 1 d . . .
H2 H 0.7906 0.5570 0.4531 0.050 Uiso 1 1 calc R . .
C3 C 0.7340(5) 0.6527(6) 0.5420(4) 0.0393(17) Uani 1 1 d . . .
H3 H 0.7076 0.7298 0.5136 0.047 Uiso 1 1 calc R . .
C4 C 0.6684(5) 0.6916(5) 0.6789(3) 0.0304(15) Uani 1 1 d . . .
C5 C 0.7176(5) 0.7655(5) 0.7073(3) 0.0340(16) Uani 1 1 d . . .
C6 C 0.6482(5) 0.8402(5) 0.7536(4) 0.0384(17) Uani 1 1 d . . .
H6 H 0.6813 0.8890 0.7753 0.046 Uiso 1 1 calc R . .
C7 C 0.5318(5) 0.8486(5) 0.7708(3) 0.0350(16) Uani 1 1 d . . .
C8 C 0.4855(5) 0.7759(5) 0.7378(3) 0.0348(16) Uani 1 1 d . . .
H8 H 0.4067 0.7795 0.7482 0.042 Uiso 1 1 calc R . .
C9 C 0.5493(5) 0.7000(5) 0.6910(4) 0.0368(17) Uani 1 1 d . . .
C10 C 0.8409(5) 0.7630(5) 0.6907(3) 0.0429(18) Uani 1 1 d . . .
H10A H 0.8770 0.7045 0.6575 0.064 Uiso 1 1 calc R . .
H10B H 0.8875 0.7447 0.7427 0.064 Uiso 1 1 calc R . .
H10C H 0.8388 0.8383 0.6611 0.064 Uiso 1 1 calc R . .
C11 C 0.4611(5) 0.9281(5) 0.8228(3) 0.0466(18) Uani 1 1 d . . .
H11A H 0.3827 0.9206 0.8274 0.070 Uiso 1 1 calc R . .
H11B H 0.4530 1.0071 0.7980 0.070 Uiso 1 1 calc R . .
H11C H 0.5010 0.9092 0.8774 0.070 Uiso 1 1 calc R . .
C12 C 0.4942(5) 0.6252(5) 0.6539(3) 0.0435(17) Uani 1 1 d . . .
H12A H 0.5527 0.5761 0.6228 0.065 Uiso 1 1 calc R . .
H12B H 0.4260 0.6741 0.6172 0.065 Uiso 1 1 calc R . .
H12C H 0.4684 0.5772 0.6977 0.065 Uiso 1 1 calc R . .
C13 C 0.8397(5) 0.3485(5) 0.5555(3) 0.0284(15) Uani 1 1 d . . .
H13 H 0.8537 0.2954 0.6095 0.034 Uiso 1 1 calc R . .
C14 C 0.7364(5) 0.3350(5) 0.5097(3) 0.0352(16) Uani 1 1 d . . .
H14A H 0.7346 0.3691 0.4512 0.042 Uiso 1 1 calc R . .
H14B H 0.6616 0.3778 0.5319 0.042 Uiso 1 1 calc R . .
C15 C 0.7450(5) 0.2093(5) 0.5170(3) 0.0398(17) Uani 1 1 d . . .
H15A H 0.7768 0.1687 0.5730 0.048 Uiso 1 1 calc R . .
H15B H 0.6642 0.2066 0.5105 0.048 Uiso 1 1 calc R . .
C16 C 0.8209(6) 0.1441(6) 0.4561(4) 0.063(2) Uani 1 1 d . . .
H16A H 0.7709 0.1592 0.4054 0.076 Uiso 1 1 calc R . .
H16B H 0.8427 0.0611 0.4788 0.076 Uiso 1 1 calc R . .
C17 C 0.9331(5) 0.1675(6) 0.4322(4) 0.057(2) Uani 1 1 d . . .
H17A H 0.9127 0.2339 0.3864 0.068 Uiso 1 1 calc R . .
H17B H 0.9859 0.1003 0.4113 0.068 Uiso 1 1 calc R . .
C18 C 1.0019(5) 0.1925(6) 0.4997(3) 0.0433(17) Uani 1 1 d . . .
H18A H 1.0857 0.1732 0.4861 0.052 Uiso 1 1 calc R . .
H18B H 0.9988 0.1419 0.5517 0.052 Uiso 1 1 calc R . .
C19 C 0.9554(5) 0.3184(5) 0.5126(3) 0.0384(17) Uani 1 1 d . . .
H19A H 1.0159 0.3326 0.5455 0.046 Uiso 1 1 calc R . .
H19B H 0.9436 0.3698 0.4587 0.046 Uiso 1 1 calc R . .
C20 C 0.7881(4) 0.3144(5) 0.8848(3) 0.0236(14) Uani 1 1 d . . .
C21 C 0.8311(5) 0.2070(5) 1.0125(3) 0.0289(15) Uani 1 1 d . . .
H21 H 0.8753 0.1596 1.0605 0.035 Uiso 1 1 calc R . .
C22 C 0.7146(5) 0.2440(5) 0.9994(3) 0.0294(15) Uani 1 1 d . . .
H22 H 0.6600 0.2276 1.0369 0.035 Uiso 1 1 calc R . .
C23 C 0.5672(5) 0.3763(5) 0.8936(3) 0.0236(14) Uani 1 1 d . . .
C24 C 0.4914(5) 0.3174(5) 0.8767(3) 0.0306(15) Uani 1 1 d . . .
C25 C 0.3747(5) 0.3825(6) 0.8519(3) 0.0353(16) Uani 1 1 d . . .
H25 H 0.3222 0.3442 0.8403 0.042 Uiso 1 1 calc R . .
C26 C 0.3323(5) 0.4993(6) 0.8437(3) 0.0372(16) Uani 1 1 d . . .
C27 C 0.4107(5) 0.5526(5) 0.8628(3) 0.0357(16) Uani 1 1 d . . .
H27 H 0.3829 0.6338 0.8575 0.043 Uiso 1 1 calc R . .
C28 C 0.5279(5) 0.4928(5) 0.8892(3) 0.0297(15) Uani 1 1 d . . .
C29 C 0.5345(5) 0.1885(5) 0.8825(4) 0.0428(17) Uani 1 1 d . . .
H29A H 0.6186 0.1570 0.9002 0.064 Uiso 1 1 calc R . .
H29B H 0.5234 0.1701 0.8287 0.064 Uiso 1 1 calc R . .
H29C H 0.4895 0.1549 0.9223 0.064 Uiso 1 1 calc R . .
C30 C 0.2044(5) 0.5705(6) 0.8164(4) 0.063(2) Uani 1 1 d . . .
H30A H 0.1924 0.6518 0.8155 0.094 Uiso 1 1 calc R . .
H30B H 0.1517 0.5460 0.8546 0.094 Uiso 1 1 calc R . .
H30C H 0.1869 0.5596 0.7614 0.094 Uiso 1 1 calc R . .
C31 C 0.6067(5) 0.5556(5) 0.9143(3) 0.0394(17) Uani 1 1 d . . .
H31A H 0.5621 0.6379 0.9068 0.059 Uiso 1 1 calc R . .
H31B H 0.6751 0.5430 0.8803 0.059 Uiso 1 1 calc R . .
H31C H 0.6339 0.5264 0.9719 0.059 Uiso 1 1 calc R . .
C32 C 1.0029(4) 0.2411(5) 0.9402(3) 0.0256(14) Uani 1 1 d . . .
H32 H 1.0150 0.2776 0.8839 0.031 Uiso 1 1 calc R . .
C33 C 1.0809(4) 0.1179(5) 0.9537(3) 0.0291(15) Uani 1 1 d . . .
H33A H 1.0547 0.0794 0.9139 0.035 Uiso 1 1 calc R . .
H33B H 1.0700 0.0805 1.0092 0.035 Uiso 1 1 calc R . .
C34 C 1.2124(5) 0.0985(5) 0.9453(3) 0.0368(16) Uani 1 1 d . . .
H34A H 1.2223 0.1505 0.8959 0.044 Uiso 1 1 calc R . .
H34B H 1.2526 0.0187 0.9373 0.044 Uiso 1 1 calc R . .
C35 C 1.2726(5) 0.1192(5) 1.0202(3) 0.0394(17) Uani 1 1 d . . .
H35A H 1.2440 0.0834 1.0701 0.047 Uiso 1 1 calc R . .
H35B H 1.3585 0.0782 1.0201 0.047 Uiso 1 1 calc R . .
C36 C 1.2551(5) 0.2414(5) 1.0271(3) 0.0435(17) Uani 1 1 d . . .
H36A H 1.2568 0.2457 1.0860 0.052 Uiso 1 1 calc R . .
H36B H 1.3236 0.2605 1.0040 0.052 Uiso 1 1 calc R . .
C37 C 1.1445(5) 0.3325(5) 0.9865(3) 0.0406(17) Uani 1 1 d . . .
H37A H 1.1544 0.3450 0.9268 0.049 Uiso 1 1 calc R . .
H37B H 1.1383 0.4049 1.0052 0.049 Uiso 1 1 calc R . .
C38 C 1.0280(5) 0.3112(5) 1.0003(3) 0.0340(15) Uani 1 1 d . . .
H38A H 0.9631 0.3859 0.9942 0.041 Uiso 1 1 calc R . .
H38B H 1.0299 0.2699 1.0570 0.041 Uiso 1 1 calc R . .
C39 C 0.9303(4) 0.2841(5) 0.7461(3) 0.0250(14) Uani 1 1 d . . .
C40 C 1.0393(5) 0.2973(5) 0.7121(3) 0.0311(15) Uani 1 1 d . . .
H40 H 1.0511 0.3691 0.6972 0.037 Uiso 1 1 calc R . .
C41 C 1.1205(5) 0.1956(5) 0.7044(3) 0.0280(15) Uani 1 1 d . . .
C42 C 1.0703(4) 0.1027(5) 0.7335(3) 0.0243(14) Uani 1 1 d . . .
C43 C 1.1158(5) -0.0149(5) 0.7418(3) 0.0340(16) Uani 1 1 d . . .
H43 H 1.1936 -0.0504 0.7261 0.041 Uiso 1 1 calc R . .
C44 C 1.0483(5) -0.0824(5) 0.7730(3) 0.0326(16) Uani 1 1 d . . .
H44 H 1.0801 -0.1636 0.7791 0.039 Uiso 1 1 calc R . .
C45 C 0.9348(6) -0.0301(5) 0.7951(3) 0.0341(16) Uani 1 1 d . . .
H45 H 0.8881 -0.0758 0.8151 0.041 Uiso 1 1 calc R . .
C46 C 0.8878(5) 0.0890(5) 0.7885(3) 0.0349(16) Uani 1 1 d . . .
H46 H 0.8101 0.1239 0.8044 0.042 Uiso 1 1 calc R . .
C47 C 0.9565(5) 0.1571(5) 0.7580(3) 0.0269(14) Uani 1 1 d . . .
C48 C 1.2398(5) 0.1766(6) 0.6749(3) 0.0353(16) Uani 1 1 d . . .
C49 C 1.2943(5) 0.0869(6) 0.6316(4) 0.0480(19) Uani 1 1 d . . .
H49 H 1.2520 0.0389 0.6199 0.058 Uiso 1 1 calc R . .
C50 C 1.4099(5) 0.0673(6) 0.6054(4) 0.061(2) Uani 1 1 d . . .
H50 H 1.4435 0.0070 0.5758 0.073 Uiso 1 1 calc R . .
C51 C 1.4739(7) 0.1323(8) 0.6214(4) 0.071(3) Uani 1 1 d . . .
H51 H 1.5532 0.1168 0.6061 0.085 Uiso 1 1 calc R . .
C52 C 1.4173(6) 0.2252(7) 0.6623(4) 0.068(3) Uani 1 1 d . . .
H52 H 1.4599 0.2735 0.6727 0.081 Uiso 1 1 calc R . .
C53 C 1.3009(5) 0.2490(6) 0.6880(3) 0.0447(19) Uani 1 1 d . . .
H53 H 1.2652 0.3131 0.7137 0.054 Uiso 1 1 calc R . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate
(isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C39 1.829(6) . ?
Ru1 C20 2.105(5) . ?
Ru1 C1 2.125(5) . ?
Ru1 Cl2 2.3677(15) . ?
Ru1 Cl1 2.3718(16) . ?
N1 C1 1.372(6) . ?
N1 C2 1.375(7) . ?
N1 C13 1.459(7) . ?
N2 C1 1.362(7) . ?
N2 C3 1.404(6) . ?
N2 C4 1.438(7) . ?
N3 C20 1.365(6) . ?
N3 C21 1.376(6) . ?
N3 C32 1.494(6) . ?
N4 C22 1.375(6) . ?
N4 C20 1.384(6) . ?
N4 C23 1.432(6) . ?
C2 C3 1.328(8) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.397(7) . ?
C4 C9 1.416(7) . ?
C5 C6 1.375(8) . ?
C5 C10 1.498(7) . ?
C6 C7 1.399(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(7) . ?
C7 C11 1.481(7) . ?
C8 C9 1.366(8) . ?
C8 H8 0.9500 . ?
C9 C12 1.522(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C19 1.523(7) . ?
C13 C14 1.527(6) . ?
C13 H13 1.0000 . ?
C14 C15 1.533(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.519(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.511(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.529(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.546(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 C22 1.326(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.370(7) . ?
C23 C24 1.406(6) . ?
C24 C25 1.391(7) . ?
C24 C29 1.513(7) . ?
C25 C26 1.366(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(7) . ?
C26 C30 1.524(8) . ?
C27 C28 1.388(7) . ?
C27 H27 0.9500 . ?
C28 C31 1.517(6) . ?
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 C33 1.499(7) . ?
C32 C38 1.531(7) . ?
C32 H32 1.0000 . ?
C33 C34 1.527(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.543(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.502(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.504(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.520(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.474(6) . ?
C39 C47 1.497(7) . ?
C40 C41 1.353(7) . ?
C40 H40 0.9500 . ?
C41 C48 1.471(7) . ?
C41 C42 1.493(7) . ?
C42 C43 1.377(7) . ?
C42 C47 1.405(7) . ?
C43 C44 1.395(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.408(6) . ?
C46 H46 0.9500 . ?
C48 C53 1.387(7) . ?
C48 C49 1.416(8) . ?
C49 C50 1.410(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.350(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.424(10) . ?
C51 H51 0.9500 . ?
C52 C53 1.411(8) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C39 Ru1 C20 93.3(2) . . ?
C39 Ru1 C1 95.5(2) . . ?
C20 Ru1 C1 171.1(2) . . ?
C39 Ru1 Cl2 97.32(16) . . ?
C20 Ru1 Cl2 90.94(14) . . ?
C1 Ru1 Cl2 86.94(14) . . ?
C39 Ru1 Cl1 95.06(16) . . ?
C20 Ru1 Cl1 89.50(14) . . ?
C1 Ru1 Cl1 90.73(15) . . ?
Cl2 Ru1 Cl1 167.56(6) . . ?
C1 N1 C2 110.8(5) . . ?
C1 N1 C13 126.7(5) . . ?
C2 N1 C13 121.8(5) . . ?
C1 N2 C3 110.6(5) . . ?
C1 N2 C4 126.3(5) . . ?
C3 N2 C4 121.5(5) . . ?
C20 N3 C21 111.7(4) . . ?
C20 N3 C32 126.1(4) . . ?
C21 N3 C32 121.6(4) . . ?
C22 N4 C20 110.2(4) . . ?
C22 N4 C23 122.4(4) . . ?
C20 N4 C23 126.8(4) . . ?
N2 C1 N1 104.0(5) . . ?
N2 C1 Ru1 126.5(4) . . ?
N1 C1 Ru1 129.5(4) . . ?
C3 C2 N1 108.1(5) . . ?
C3 C2 H2 125.9 . . ?
N1 C2 H2 125.9 . . ?
C2 C3 N2 106.5(6) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
C5 C4 C9 121.5(6) . . ?
C5 C4 N2 120.0(5) . . ?
C9 C4 N2 117.9(5) . . ?
C6 C5 C4 116.8(5) . . ?
C6 C5 C10 120.8(5) . . ?
C4 C5 C10 122.4(6) . . ?
C5 C6 C7 124.0(6) . . ?
C5 C6 H6 118.0 . . ?
C7 C6 H6 118.0 . . ?
C8 C7 C6 116.6(6) . . ?
C8 C7 C11 121.1(5) . . ?
C6 C7 C11 122.3(6) . . ?
C9 C8 C7 122.5(6) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C8 C9 C4 118.4(6) . . ?
C8 C9 C12 120.8(5) . . ?
C4 C9 C12 120.8(6) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C19 110.7(4) . . ?
N1 C13 C14 108.9(5) . . ?
C19 C13 C14 114.7(5) . . ?
N1 C13 H13 107.4 . . ?
C19 C13 H13 107.4 . . ?
C14 C13 H13 107.4 . . ?
C13 C14 C15 112.4(5) . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C14 115.9(5) . . ?
C16 C15 H15A 108.3 . . ?
C14 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C14 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C15 C16 C17 119.0(5) . . ?
C15 C16 H16A 107.6 . . ?
C17 C16 H16A 107.6 . . ?
C15 C16 H16B 107.6 . . ?
C17 C16 H16B 107.6 . . ?
H16A C16 H16B 107.0 . . ?
C16 C17 C18 116.2(5) . . ?
C16 C17 H17A 108.2 . . ?
C18 C17 H17A 108.2 . . ?
C16 C17 H17B 108.2 . . ?
C18 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
C17 C18 C19 114.1(5) . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C13 C19 C18 113.4(4) . . ?
C13 C19 H19A 108.9 . . ?
C18 C19 H19A 108.9 . . ?
C13 C19 H19B 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
N3 C20 N4 103.1(4) . . ?
N3 C20 Ru1 131.1(4) . . ?
N4 C20 Ru1 125.8(4) . . ?
C22 C21 N3 106.7(5) . . ?
C22 C21 H21 126.6 . . ?
N3 C21 H21 126.6 . . ?
C21 C22 N4 108.3(4) . . ?
C21 C22 H22 125.9 . . ?
N4 C22 H22 125.9 . . ?
C28 C23 C24 121.9(5) . . ?
C28 C23 N4 119.8(5) . . ?
C24 C23 N4 118.1(5) . . ?
C25 C24 C23 117.4(6) . . ?
C25 C24 C29 120.6(5) . . ?
C23 C24 C29 122.0(5) . . ?
C26 C25 C24 122.8(5) . . ?
C26 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C25 C26 C27 117.2(5) . . ?
C25 C26 C30 122.7(5) . . ?
C27 C26 C30 120.1(6) . . ?
C28 C27 C26 123.1(6) . . ?
C28 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
C23 C28 C27 117.5(5) . . ?
C23 C28 C31 122.1(5) . . ?
C27 C28 C31 120.4(6) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N3 C32 C33 110.8(4) . . ?
N3 C32 C38 108.3(4) . . ?
C33 C32 C38 114.9(4) . . ?
N3 C32 H32 107.5 . . ?
C33 C32 H32 107.5 . . ?
C38 C32 H32 107.5 . . ?
C32 C33 C34 115.1(4) . . ?
C32 C33 H33A 108.5 . . ?
C34 C33 H33A 108.5 . . ?
C32 C33 H33B 108.5 . . ?
C34 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C33 C34 C35 113.3(5) . . ?
C33 C34 H34A 108.9 . . ?
C35 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
C35 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?
C36 C35 C34 117.6(5) . . ?
C36 C35 H35A 107.9 . . ?
C34 C35 H35A 107.9 . . ?
C36 C35 H35B 107.9 . . ?
C34 C35 H35B 107.9 . . ?
H35A C35 H35B 107.2 . . ?
C37 C36 C35 117.6(5) . . ?
C37 C36 H36A 107.9 . . ?
C35 C36 H36A 107.9 . . ?
C37 C36 H36B 107.9 . . ?
C35 C36 H36B 107.9 . . ?
H36A C36 H36B 107.2 . . ?
C36 C37 C38 117.7(5) . . ?
C36 C37 H37A 107.9 . . ?
C38 C37 H37A 107.9 . . ?
C36 C37 H37B 107.9 . . ?
C38 C37 H37B 107.9 . . ?
H37A C37 H37B 107.2 . . ?
C37 C38 C32 112.2(5) . . ?
C37 C38 H38A 109.2 . . ?
C32 C38 H38A 109.2 . . ?
C37 C38 H38B 109.2 . . ?
C32 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C47 102.5(5) . . ?
C40 C39 Ru1 127.8(4) . . ?
C47 C39 Ru1 129.6(4) . . ?
C41 C40 C39 112.2(5) . . ?
C41 C40 H40 123.9 . . ?
C39 C40 H40 123.9 . . ?
C40 C41 C48 126.8(5) . . ?
C40 C41 C42 108.5(5) . . ?
C48 C41 C42 124.7(5) . . ?
C43 C42 C47 120.9(5) . . ?
C43 C42 C41 132.7(5) . . ?
C47 C42 C41 106.3(5) . . ?
C42 C43 C44 120.4(6) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C45 C44 C43 119.4(6) . . ?
C45 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?
C46 C45 C44 121.0(5) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 119.6(6) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C46 C47 C42 118.6(5) . . ?
C46 C47 C39 130.9(5) . . ?
C42 C47 C39 110.4(4) . . ?
C53 C48 C49 118.4(5) . . ?
C53 C48 C41 120.0(6) . . ?
C49 C48 C41 121.6(5) . . ?
C50 C49 C48 121.4(6) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C51 C50 C49 121.4(7) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C50 C51 C52 117.0(7) . . ?
C50 C51 H51 121.5 . . ?
C52 C51 H51 121.5 . . ?
C53 C52 C51 123.2(7) . . ?
C53 C52 H52 118.4 . . ?
C51 C52 H52 118.4 . . ?
C48 C53 C52 118.5(7) . . ?
C48 C53 H53 120.8 . . ?
C52 C53 H53 120.8 . . ?

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
C3 N2 C1 N1 0.0(5) . . . . ?
C4 N2 C1 N1 166.1(5) . . . . ?
C3 N2 C1 Ru1 -179.6(3) . . . . ?
C4 N2 C1 Ru1 -13.5(7) . . . . ?
C2 N1 C1 N2 0.1(5) . . . . ?
C13 N1 C1 N2 -170.1(4) . . . . ?
C2 N1 C1 Ru1 179.7(4) . . . . ?
C13 N1 C1 Ru1 9.5(7) . . . . ?
C39 Ru1 C1 N2 -146.6(4) . . . . ?
C20 Ru1 C1 N2 39.9(16) . . . . ?
Cl2 Ru1 C1 N2 116.3(4) . . . . ?
Cl1 Ru1 C1 N2 -51.5(4) . . . . ?
C39 Ru1 C1 N1 33.9(5) . . . . ?
C20 Ru1 C1 N1 -139.6(12) . . . . ?
Cl2 Ru1 C1 N1 -63.2(4) . . . . ?
Cl1 Ru1 C1 N1 129.0(4) . . . . ?
C1 N1 C2 C3 -0.1(6) . . . . ?
C13 N1 C2 C3 170.6(5) . . . . ?
N1 C2 C3 N2 0.1(6) . . . . ?
C1 N2 C3 C2 0.0(6) . . . . ?
C4 N2 C3 C2 -166.9(5) . . . . ?
C1 N2 C4 C5 113.2(6) . . . . ?
C3 N2 C4 C5 -82.1(7) . . . . ?
C1 N2 C4 C9 -75.3(7) . . . . ?
C3 N2 C4 C9 89.5(6) . . . . ?
C9 C4 C5 C6 5.5(8) . . . . ?
N2 C4 C5 C6 176.7(5) . . . . ?
C9 C4 C5 C10 -176.1(5) . . . . ?
N2 C4 C5 C10 -4.8(8) . . . . ?
C4 C5 C6 C7 -2.4(9) . . . . ?
C10 C5 C6 C7 179.1(5) . . . . ?
C5 C6 C7 C8 -0.3(8) . . . . ?
C5 C6 C7 C11 178.3(6) . . . . ?
C6 C7 C8 C9 0.1(8) . . . . ?
C11 C7 C8 C9 -178.6(5) . . . . ?
C7 C8 C9 C4 2.8(8) . . . . ?
C7 C8 C9 C12 -178.0(5) . . . . ?
C5 C4 C9 C8 -5.7(8) . . . . ?
N2 C4 C9 C8 -177.2(5) . . . . ?
C5 C4 C9 C12 175.1(5) . . . . ?
N2 C4 C9 C12 3.7(7) . . . . ?
C1 N1 C13 C19 -127.2(5) . . . . ?
C2 N1 C13 C19 63.6(6) . . . . ?
C1 N1 C13 C14 105.7(5) . . . . ?
C2 N1 C13 C14 -63.4(6) . . . . ?
N1 C13 C14 C15 -159.2(5) . . . . ?
C19 C13 C14 C15 76.1(6) . . . . ?
C13 C14 C15 C16 -84.4(6) . . . . ?
C14 C15 C16 C17 37.3(8) . . . . ?
C15 C16 C17 C18 35.9(9) . . . . ?
C16 C17 C18 C19 -82.8(7) . . . . ?
N1 C13 C19 C18 175.4(5) . . . . ?
C14 C13 C19 C18 -60.8(6) . . . . ?
C17 C18 C19 C13 73.8(6) . . . . ?
C21 N3 C20 N4 1.2(6) . . . . ?
C32 N3 C20 N4 -170.0(5) . . . . ?
C21 N3 C20 Ru1 -176.6(4) . . . . ?
C32 N3 C20 Ru1 12.2(8) . . . . ?
C22 N4 C20 N3 -1.2(6) . . . . ?
C23 N4 C20 N3 170.1(5) . . . . ?
C22 N4 C20 Ru1 176.8(4) . . . . ?
C23 N4 C20 Ru1 -11.9(8) . . . . ?
C39 Ru1 C20 N3 35.9(5) . . . . ?
C1 Ru1 C20 N3 -150.7(12) . . . . ?
Cl2 Ru1 C20 N3 133.2(5) . . . . ?
Cl1 Ru1 C20 N3 -59.2(5) . . . . ?
C39 Ru1 C20 N4 -141.5(5) . . . . ?
C1 Ru1 C20 N4 31.9(16) . . . . ?
Cl2 Ru1 C20 N4 -44.1(4) . . . . ?
Cl1 Ru1 C20 N4 123.4(4) . . . . ?
C20 N3 C21 C22 -0.8(6) . . . . ?
C32 N3 C21 C22 170.8(5) . . . . ?
N3 C21 C22 N4 0.1(6) . . . . ?
C20 N4 C22 C21 0.7(6) . . . . ?
C23 N4 C22 C21 -171.0(5) . . . . ?
C22 N4 C23 C28 104.4(6) . . . . ?
C20 N4 C23 C28 -65.9(7) . . . . ?
C22 N4 C23 C24 -70.7(7) . . . . ?
C20 N4 C23 C24 119.0(5) . . . . ?
C28 C23 C24 C25 2.4(8) . . . . ?
N4 C23 C24 C25 177.4(4) . . . . ?
C28 C23 C24 C29 -179.3(5) . . . . ?
N4 C23 C24 C29 -4.3(7) . . . . ?
C23 C24 C25 C26 0.0(8) . . . . ?
C29 C24 C25 C26 -178.3(5) . . . . ?
C24 C25 C26 C27 -1.2(9) . . . . ?
C24 C25 C26 C30 179.8(5) . . . . ?
C25 C26 C27 C28 0.0(8) . . . . ?
C30 C26 C27 C28 179.1(5) . . . . ?
C24 C23 C28 C27 -3.5(8) . . . . ?
N4 C23 C28 C27 -178.4(4) . . . . ?
C24 C23 C28 C31 174.7(4) . . . . ?
N4 C23 C28 C31 -0.2(8) . . . . ?
C26 C27 C28 C23 2.3(8) . . . . ?
C26 C27 C28 C31 -176.0(5) . . . . ?
C20 N3 C32 C33 -127.5(5) . . . . ?
C21 N3 C32 C33 62.1(6) . . . . ?
C20 N3 C32 C38 105.6(6) . . . . ?
C21 N3 C32 C38 -64.9(6) . . . . ?
N3 C32 C33 C34 175.4(4) . . . . ?
C38 C32 C33 C34 -61.4(6) . . . . ?
C32 C33 C34 C35 76.7(6) . . . . ?
C33 C34 C35 C36 -78.8(6) . . . . ?
C34 C35 C36 C37 26.5(8) . . . . ?
C35 C36 C37 C38 47.0(8) . . . . ?
C36 C37 C38 C32 -85.3(6) . . . . ?
N3 C32 C38 C37 -165.2(4) . . . . ?
C33 C32 C38 C37 70.2(5) . . . . ?
C20 Ru1 C39 C40 -131.0(4) . . . . ?
C1 Ru1 C39 C40 50.0(5) . . . . ?
Cl2 Ru1 C39 C40 137.6(4) . . . . ?
Cl1 Ru1 C39 C40 -41.2(4) . . . . ?
C20 Ru1 C39 C47 51.9(5) . . . . ?
C1 Ru1 C39 C47 -127.0(4) . . . . ?
Cl2 Ru1 C39 C47 -39.4(4) . . . . ?
Cl1 Ru1 C39 C47 141.7(4) . . . . ?
C47 C39 C40 C41 -0.3(6) . . . . ?
Ru1 C39 C40 C41 -178.0(4) . . . . ?
C39 C40 C41 C48 -178.1(5) . . . . ?
C39 C40 C41 C42 0.2(6) . . . . ?
C40 C41 C42 C43 -177.3(6) . . . . ?
C48 C41 C42 C43 1.0(9) . . . . ?
C40 C41 C42 C47 0.1(6) . . . . ?
C48 C41 C42 C47 178.4(5) . . . . ?
C47 C42 C43 C44 1.5(8) . . . . ?
C41 C42 C43 C44 178.6(5) . . . . ?
C42 C43 C44 C45 0.5(8) . . . . ?
C43 C44 C45 C46 -1.6(8) . . . . ?
C44 C45 C46 C47 0.7(8) . . . . ?
C45 C46 C47 C42 1.3(8) . . . . ?
C45 C46 C47 C39 -178.6(5) . . . . ?
C43 C42 C47 C46 -2.4(8) . . . . ?
C41 C42 C47 C46 179.9(4) . . . . ?
C43 C42 C47 C39 177.5(5) . . . . ?
C41 C42 C47 C39 -0.3(6) . . . . ?
C40 C39 C47 C46 -179.8(5) . . . . ?
Ru1 C39 C47 C46 -2.2(8) . . . . ?
C40 C39 C47 C42 0.3(5) . . . . ?
Ru1 C39 C47 C42 178.0(4) . . . . ?
C40 C41 C48 C53 30.6(8) . . . . ?
C42 C41 C48 C53 -147.4(5) . . . . ?
C40 C41 C48 C49 -148.1(6) . . . . ?
C42 C41 C48 C49 33.9(8) . . . . ?
C53 C48 C49 C50 3.0(9) . . . . ?
C41 C48 C49 C50 -178.3(5) . . . . ?
C48 C49 C50 C51 0.8(9) . . . . ?
C49 C50 C51 C52 -3.1(10) . . . . ?
C50 C51 C52 C53 1.9(11) . . . . ?
C49 C48 C53 C52 -4.1(8) . . . . ?
C41 C48 C53 C52 177.1(5) . . . . ?
C51 C52 C53 C48 1.8(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.955
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.085



