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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_kd-481_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1986710'
loop_
_audit_author_name
_audit_author_address
'Dr. Babulal Das'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        (Cy2NNN)RuCl2(CO)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H64 Cl4 N6 O5 Ru2'
_chemical_formula_sum            'C43 H64 Cl4 N6 O5 Ru2'
_chemical_formula_weight         1088.94

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   12.5519(9)
_cell_length_b                   23.6646(18)
_cell_length_c                   16.9746(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.020(2)
_cell_angle_gamma                90.00
_cell_volume                     5029.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8853
_cell_measurement_theta_min      1.48
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2178
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADBAS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            166251
_diffrn_reflns_av_R_equivalents  0.1575
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8853
_reflns_number_gt                6633
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0329P)²+58.4231P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8853
_refine_ls_number_parameters     549
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.1572
_refine_ls_wR_factor_gt          0.1315
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_restrained_S_all      0.925
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru2 Ru 0.03104(4) 0.25592(2) 0.61959(4) 0.03507(16) Uani 1 1 d . . .
Ru1 Ru 0.45593(5) 0.56852(3) 0.26050(4) 0.04087(18) Uani 1 1 d . . .
Cl4 Cl 0.12777(16) 0.31021(8) 0.52856(12) 0.0510(5) Uani 1 1 d . . .
Cl1 Cl 0.57446(17) 0.57061(9) 0.15583(12) 0.0544(5) Uani 1 1 d . . .
Cl3 Cl -0.07362(17) 0.20196(9) 0.70481(13) 0.0544(5) Uani 1 1 d . . .
Cl2 Cl 0.34823(17) 0.56151(10) 0.37158(13) 0.0610(6) Uani 1 1 d . . .
N5 N -0.0979(4) 0.2571(3) 0.5420(3) 0.0380(14) Uani 1 1 d . . .
N4 N -0.0494(5) 0.3297(2) 0.6509(3) 0.0392(14) Uani 1 1 d . . .
N2 N 0.5740(5) 0.5304(3) 0.3273(4) 0.0494(17) Uani 1 1 d . . .
N1 N 0.4270(5) 0.4830(3) 0.2370(4) 0.0445(15) Uani 1 1 d . . .
N6 N 0.0519(5) 0.1831(3) 0.5516(4) 0.0442(15) Uani 1 1 d . . .
O2 O 0.2193(5) 0.2537(3) 0.7382(4) 0.075(2) Uani 1 1 d . . .
N3 N 0.5397(5) 0.6371(3) 0.3131(4) 0.0494(17) Uani 1 1 d . . .
O1 O 0.2794(5) 0.6253(3) 0.1610(4) 0.080(2) Uani 1 1 d . . .
C27 C -0.0233(6) 0.1742(3) 0.4986(5) 0.048(2) Uani 1 1 d . . .
H27 H -0.0223 0.1426 0.4662 0.058 Uiso 1 1 calc R . .
C32 C -0.1684(6) 0.2993(3) 0.5458(4) 0.0432(18) Uani 1 1 d . . .
C33 C -0.1365(6) 0.3384(3) 0.6088(5) 0.0470(19) Uani 1 1 d . . .
H33 H -0.1788 0.3696 0.6185 0.056 Uiso 1 1 calc R . .
C28 C -0.1110(6) 0.2147(4) 0.4897(4) 0.047(2) Uani 1 1 d . . .
C34 C -0.0210(7) 0.3709(3) 0.7141(5) 0.051(2) Uani 1 1 d . . .
H34 H -0.0777 0.3995 0.7128 0.062 Uiso 1 1 calc R . .
C21 C 0.1411(6) 0.1418(3) 0.5572(5) 0.053(2) Uani 1 1 d . . .
H21 H 0.1258 0.1132 0.5162 0.063 Uiso 1 1 calc R . .
C40 C 0.1492(6) 0.2545(3) 0.6930(5) 0.0430(18) Uani 1 1 d . . .
C22 C 0.1466(7) 0.1122(4) 0.6352(6) 0.068(3) Uani 1 1 d . . .
H22A H 0.0796 0.0929 0.6417 0.081 Uiso 1 1 calc R . .
H22B H 0.1575 0.1397 0.6774 0.081 Uiso 1 1 calc R . .
C20 C 0.3469(6) 0.6037(3) 0.1984(5) 0.049(2) Uani 1 1 d . . .
C31 C -0.2582(6) 0.3000(4) 0.4938(5) 0.055(2) Uani 1 1 d . . .
H31 H -0.3072 0.3295 0.4948 0.065 Uiso 1 1 calc R . .
C35 C -0.0145(7) 0.3446(4) 0.7942(5) 0.056(2) Uani 1 1 d . . .
H35A H 0.0395 0.3152 0.7968 0.067 Uiso 1 1 calc R . .
H35B H -0.0825 0.3273 0.8038 0.067 Uiso 1 1 calc R . .
C12 C 0.6429(6) 0.5630(4) 0.3704(5) 0.059(2) Uani 1 1 d . . .
C13 C 0.6200(7) 0.6225(4) 0.3594(5) 0.058(2) Uani 1 1 d . . .
H13 H 0.6628 0.6497 0.3854 0.069 Uiso 1 1 calc R . .
C14 C 0.5183(7) 0.6986(4) 0.3036(5) 0.054(2) Uani 1 1 d . . .
H14 H 0.5757 0.7193 0.3334 0.065 Uiso 1 1 calc R . .
C39 C 0.0809(7) 0.4006(4) 0.6975(5) 0.060(2) Uani 1 1 d . . .
H39A H 0.0734 0.4180 0.6457 0.073 Uiso 1 1 calc R . .
H39B H 0.1388 0.3734 0.6979 0.073 Uiso 1 1 calc R . .
C19 C 0.5194(8) 0.7150(4) 0.2178(5) 0.062(2) Uani 1 1 d . . .
H19A H 0.4664 0.6930 0.1868 0.074 Uiso 1 1 calc R . .
H19B H 0.5889 0.7067 0.1990 0.074 Uiso 1 1 calc R . .
C8 C 0.5777(6) 0.4741(4) 0.3277(5) 0.058(2) Uani 1 1 d . . .
C1 C 0.3431(7) 0.4567(3) 0.1836(5) 0.053(2) Uani 1 1 d . . .
H1 H 0.3518 0.4156 0.1879 0.064 Uiso 1 1 calc R . .
C29 C -0.2011(7) 0.2128(4) 0.4378(5) 0.061(2) Uani 1 1 d . . .
H29 H -0.2124 0.1831 0.4023 0.073 Uiso 1 1 calc R . .
C6 C 0.2339(6) 0.4710(4) 0.2088(5) 0.059(2) Uani 1 1 d . . .
H6A H 0.2246 0.5117 0.2081 0.070 Uiso 1 1 calc R . .
H6B H 0.2274 0.4580 0.2624 0.070 Uiso 1 1 calc R . .
C7 C 0.4938(7) 0.4495(4) 0.2753(5) 0.055(2) Uani 1 1 d . . .
H7 H 0.4881 0.4105 0.2694 0.066 Uiso 1 1 calc R . .
C2 C 0.3563(7) 0.4729(4) 0.0986(5) 0.066(3) Uani 1 1 d . . .
H2A H 0.4266 0.4618 0.0839 0.079 Uiso 1 1 calc R . .
H2B H 0.3496 0.5135 0.0924 0.079 Uiso 1 1 calc R . .
C15 C 0.4140(8) 0.7134(4) 0.3378(6) 0.073(3) Uani 1 1 d . . .
H15A H 0.4177 0.7037 0.3934 0.088 Uiso 1 1 calc R . .
H15B H 0.3566 0.6917 0.3112 0.088 Uiso 1 1 calc R . .
C26 C 0.2443(7) 0.1693(4) 0.5410(6) 0.062(2) Uani 1 1 d . . .
H26A H 0.2600 0.1992 0.5790 0.075 Uiso 1 1 calc R . .
H26B H 0.2384 0.1860 0.4887 0.075 Uiso 1 1 calc R . .
C30 C -0.2739(7) 0.2566(5) 0.4407(5) 0.066(3) Uani 1 1 d . . .
H30 H -0.3346 0.2566 0.4060 0.080 Uiso 1 1 calc R . .
C3 C 0.2704(9) 0.4432(5) 0.0451(6) 0.081(3) Uani 1 1 d . . .
H3A H 0.2773 0.4544 -0.0093 0.097 Uiso 1 1 calc R . .
H3B H 0.2806 0.4027 0.0486 0.097 Uiso 1 1 calc R . .
C5 C 0.1466(8) 0.4437(5) 0.1541(6) 0.079(3) Uani 1 1 d . . .
H5A H 0.1492 0.4030 0.1609 0.095 Uiso 1 1 calc R . .
H5B H 0.0773 0.4567 0.1683 0.095 Uiso 1 1 calc R . .
C41 C 0.4198(9) 0.3318(5) 0.4214(6) 0.080(3) Uani 1 1 d . . .
C36 C 0.0138(9) 0.3890(5) 0.8578(5) 0.077(3) Uani 1 1 d . . .
H36A H -0.0449 0.4155 0.8596 0.092 Uiso 1 1 calc R . .
H36B H 0.0233 0.3706 0.9088 0.092 Uiso 1 1 calc R . .
C18 C 0.4954(10) 0.7776(4) 0.2073(7) 0.086(3) Uani 1 1 d . . .
H18A H 0.5530 0.7995 0.2331 0.103 Uiso 1 1 calc R . .
H18B H 0.4909 0.7869 0.1515 0.103 Uiso 1 1 calc R . .
C4 C 0.1601(9) 0.4580(5) 0.0685(6) 0.084(3) Uani 1 1 d . . .
H4A H 0.1075 0.4375 0.0352 0.101 Uiso 1 1 calc R . .
H4B H 0.1476 0.4981 0.0602 0.101 Uiso 1 1 calc R . .
C11 C 0.7253(8) 0.5370(6) 0.4179(7) 0.092(4) Uani 1 1 d . . .
H11 H 0.7749 0.5585 0.4482 0.110 Uiso 1 1 calc R . .
O5 O 0.5101(8) 0.3464(5) 0.4280(8) 0.168(5) Uani 1 1 d . . .
C38 C 0.1069(9) 0.4460(4) 0.7608(6) 0.080(3) Uani 1 1 d . . .
H38A H 0.1747 0.4636 0.7517 0.097 Uiso 1 1 calc R . .
H38B H 0.0522 0.4751 0.7569 0.097 Uiso 1 1 calc R . .
C37 C 0.1123(9) 0.4202(5) 0.8425(6) 0.086(3) Uani 1 1 d . . .
H37A H 0.1727 0.3946 0.8481 0.103 Uiso 1 1 calc R . .
H37B H 0.1239 0.4499 0.8815 0.103 Uiso 1 1 calc R . .
C16 C 0.3907(9) 0.7763(5) 0.3277(8) 0.088(3) Uani 1 1 d . . .
H16A H 0.3214 0.7849 0.3466 0.106 Uiso 1 1 calc R . .
H16B H 0.4441 0.7980 0.3589 0.106 Uiso 1 1 calc R . .
C25 C 0.3341(8) 0.1265(5) 0.5462(8) 0.095(4) Uani 1 1 d . . .
H25A H 0.3222 0.0990 0.5041 0.113 Uiso 1 1 calc R . .
H25B H 0.4011 0.1455 0.5389 0.113 Uiso 1 1 calc R . .
C23 C 0.2377(8) 0.0694(5) 0.6407(8) 0.095(4) Uani 1 1 d . . .
H23A H 0.2437 0.0530 0.6931 0.114 Uiso 1 1 calc R . .
H23B H 0.2220 0.0393 0.6030 0.114 Uiso 1 1 calc R . .
C17 C 0.3920(11) 0.7928(5) 0.2418(8) 0.103(4) Uani 1 1 d . . .
H17A H 0.3336 0.7740 0.2119 0.123 Uiso 1 1 calc R . .
H17B H 0.3807 0.8332 0.2367 0.123 Uiso 1 1 calc R . .
C24 C 0.3417(8) 0.0964(5) 0.6242(9) 0.102(4) Uani 1 1 d . . .
H24A H 0.3622 0.1232 0.6658 0.123 Uiso 1 1 calc R . .
H24B H 0.3968 0.0677 0.6240 0.123 Uiso 1 1 calc R . .
C9 C 0.6576(9) 0.4464(5) 0.3738(8) 0.097(4) Uani 1 1 d . . .
H9 H 0.6617 0.4072 0.3746 0.117 Uiso 1 1 calc R . .
C10 C 0.7302(10) 0.4788(6) 0.4180(8) 0.115(5) Uani 1 1 d . . .
H10 H 0.7843 0.4610 0.4489 0.138 Uiso 1 1 calc R . .
C42 C 0.3329(10) 0.3716(6) 0.3986(8) 0.114(5) Uani 1 1 d . . .
H42A H 0.3568 0.4095 0.4092 0.171 Uiso 1 1 calc R . .
H42B H 0.2725 0.3636 0.4284 0.171 Uiso 1 1 calc R . .
H42C H 0.3129 0.3676 0.3433 0.171 Uiso 1 1 calc R . .
O3 O 0.9807(10) 0.4215(6) 0.4675(10) 0.213(7) Uani 1 1 d G . .
C43 C 0.3913(13) 0.2734(5) 0.4307(9) 0.127(5) Uani 1 1 d . . .
H43A H 0.3655 0.2582 0.3806 0.191 Uiso 1 1 calc R . .
H43B H 0.3364 0.2705 0.4672 0.191 Uiso 1 1 calc R . .
H43C H 0.4530 0.2525 0.4507 0.191 Uiso 1 1 calc R . .
O4 O 0.0959(16) 0.4975(11) 0.4087(10) 0.320(12) Uani 1 1 d G . .


_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
Ru2 C40 1.870(8) . ?
Ru2 N5 2.014(5) . ?
Ru2 N6 2.100(6) . ?
Ru2 N4 2.103(6) . ?
Ru2 Cl3 2.391(2) . ?
Ru2 Cl4 2.403(2) . ?
Ru1 C20 1.864(8) . ?
Ru1 N2 2.016(6) . ?
Ru1 N1 2.088(6) . ?
Ru1 N3 2.099(7) . ?
Ru1 Cl1 2.397(2) . ?
Ru1 Cl2 2.402(2) . ?
N5 C32 1.338(9) . ?
N5 C28 1.343(9) . ?
N4 C33 1.281(9) . ?
N4 C34 1.476(10) . ?
N2 C8 1.332(11) . ?
N2 C12 1.338(11) . ?
N1 C7 1.296(9) . ?
N1 C1 1.479(10) . ?
N6 C27 1.276(10) . ?
N6 C21 1.484(10) . ?
O2 C40 1.126(9) . ?
N3 C13 1.281(10) . ?
N3 C14 1.488(11) . ?
O1 C20 1.143(9) . ?
C27 C28 1.458(11) . ?
C27 H27 0.9300 . ?
C32 C31 1.383(10) . ?
C32 C33 1.449(11) . ?
C33 H33 0.9300 . ?
C28 C29 1.386(11) . ?
C34 C35 1.494(11) . ?
C34 C39 1.502(11) . ?
C34 H34 0.9800 . ?
C21 C26 1.492(11) . ?
C21 C22 1.496(12) . ?
C21 H21 0.9800 . ?
C22 C23 1.524(12) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C31 C30 1.372(12) . ?
C31 H31 0.9300 . ?
C35 C36 1.530(12) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C12 C11 1.406(12) . ?
C12 C13 1.448(13) . ?
C13 H13 0.9300 . ?
C14 C19 1.508(12) . ?
C14 C15 1.510(12) . ?
C14 H14 0.9800 . ?
C39 C38 1.538(12) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C19 C18 1.519(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C8 C9 1.392(12) . ?
C8 C7 1.452(12) . ?
C1 C6 1.503(11) . ?
C1 C2 1.514(12) . ?
C1 H1 0.9800 . ?
C29 C30 1.386(13) . ?
C29 H29 0.9300 . ?
C6 C5 1.529(12) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7 0.9300 . ?
C2 C3 1.530(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C15 C16 1.526(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C26 C25 1.513(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C30 H30 0.9300 . ?
C3 C4 1.508(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 C4 1.512(14) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C41 O5 1.183(13) . ?
C41 C43 1.440(16) . ?
C41 C42 1.471(15) . ?
C36 C37 1.479(14) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C18 C17 1.504(16) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C11 C10 1.380(17) . ?
C11 H11 0.9300 . ?
C38 C37 1.513(14) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C16 C17 1.512(16) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C25 C24 1.500(16) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C23 C24 1.497(15) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C9 C10 1.372(16) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C40 Ru2 N5 179.0(3) . . ?
C40 Ru2 N6 103.1(3) . . ?
N5 Ru2 N6 77.2(2) . . ?
C40 Ru2 N4 102.7(3) . . ?
N5 Ru2 N4 77.0(2) . . ?
N6 Ru2 N4 154.2(2) . . ?
C40 Ru2 Cl3 91.8(2) . . ?
N5 Ru2 Cl3 87.29(18) . . ?
N6 Ru2 Cl3 89.38(17) . . ?
N4 Ru2 Cl3 89.81(17) . . ?
C40 Ru2 Cl4 91.5(2) . . ?
N5 Ru2 Cl4 89.50(18) . . ?
N6 Ru2 Cl4 89.84(17) . . ?
N4 Ru2 Cl4 89.53(17) . . ?
Cl3 Ru2 Cl4 176.78(8) . . ?
C20 Ru1 N2 179.8(4) . . ?
C20 Ru1 N1 102.4(3) . . ?
N2 Ru1 N1 77.5(3) . . ?
C20 Ru1 N3 102.8(3) . . ?
N2 Ru1 N3 77.3(3) . . ?
N1 Ru1 N3 154.9(3) . . ?
C20 Ru1 Cl1 92.4(3) . . ?
N2 Ru1 Cl1 87.51(18) . . ?
N1 Ru1 Cl1 89.26(17) . . ?
N3 Ru1 Cl1 88.90(19) . . ?
C20 Ru1 Cl2 92.5(3) . . ?
N2 Ru1 Cl2 87.66(19) . . ?
N1 Ru1 Cl2 89.02(18) . . ?
N3 Ru1 Cl2 90.71(19) . . ?
Cl1 Ru1 Cl2 175.12(8) . . ?
C32 N5 C28 122.6(6) . . ?
C32 N5 Ru2 118.9(5) . . ?
C28 N5 Ru2 118.5(5) . . ?
C33 N4 C34 116.8(7) . . ?
C33 N4 Ru2 113.6(5) . . ?
C34 N4 Ru2 129.6(5) . . ?
C8 N2 C12 123.5(7) . . ?
C8 N2 Ru1 118.3(6) . . ?
C12 N2 Ru1 118.1(6) . . ?
C7 N1 C1 117.2(7) . . ?
C7 N1 Ru1 113.6(6) . . ?
C1 N1 Ru1 129.2(5) . . ?
C27 N6 C21 117.0(7) . . ?
C27 N6 Ru2 114.1(5) . . ?
C21 N6 Ru2 128.9(5) . . ?
C13 N3 C14 117.2(7) . . ?
C13 N3 Ru1 113.7(6) . . ?
C14 N3 Ru1 129.1(5) . . ?
N6 C27 C28 118.8(7) . . ?
N6 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
N5 C32 C31 119.4(8) . . ?
N5 C32 C33 111.3(6) . . ?
C31 C32 C33 129.3(8) . . ?
N4 C33 C32 119.3(7) . . ?
N4 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
N5 C28 C29 120.1(8) . . ?
N5 C28 C27 111.5(6) . . ?
C29 C28 C27 128.4(8) . . ?
N4 C34 C35 112.4(7) . . ?
N4 C34 C39 109.8(7) . . ?
C35 C34 C39 111.8(7) . . ?
N4 C34 H34 107.5 . . ?
C35 C34 H34 107.5 . . ?
C39 C34 H34 107.5 . . ?
N6 C21 C26 111.2(7) . . ?
N6 C21 C22 110.7(7) . . ?
C26 C21 C22 112.4(8) . . ?
N6 C21 H21 107.4 . . ?
C26 C21 H21 107.4 . . ?
C22 C21 H21 107.4 . . ?
O2 C40 Ru2 178.9(7) . . ?
C21 C22 C23 110.7(8) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
O1 C20 Ru1 179.3(8) . . ?
C30 C31 C32 118.9(8) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C34 C35 C36 110.5(7) . . ?
C34 C35 H35A 109.6 . . ?
C36 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C36 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
N2 C12 C11 118.9(10) . . ?
N2 C12 C13 112.1(7) . . ?
C11 C12 C13 129.0(10) . . ?
N3 C13 C12 118.8(8) . . ?
N3 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
N3 C14 C19 110.0(7) . . ?
N3 C14 C15 109.8(7) . . ?
C19 C14 C15 112.2(8) . . ?
N3 C14 H14 108.2 . . ?
C19 C14 H14 108.2 . . ?
C15 C14 H14 108.2 . . ?
C34 C39 C38 109.7(8) . . ?
C34 C39 H39A 109.7 . . ?
C38 C39 H39A 109.7 . . ?
C34 C39 H39B 109.7 . . ?
C38 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
C14 C19 C18 110.4(8) . . ?
C14 C19 H19A 109.6 . . ?
C18 C19 H19A 109.6 . . ?
C14 C19 H19B 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
N2 C8 C9 119.8(10) . . ?
N2 C8 C7 112.0(7) . . ?
C9 C8 C7 128.2(10) . . ?
N1 C1 C6 110.8(7) . . ?
N1 C1 C2 110.9(7) . . ?
C6 C1 C2 112.1(7) . . ?
N1 C1 H1 107.6 . . ?
C6 C1 H1 107.6 . . ?
C2 C1 H1 107.6 . . ?
C30 C29 C28 117.7(8) . . ?
C30 C29 H29 121.2 . . ?
C28 C29 H29 121.2 . . ?
C1 C6 C5 111.1(8) . . ?
C1 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N1 C7 C8 118.5(8) . . ?
N1 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C1 C2 C3 109.3(8) . . ?
C1 C2 H2A 109.8 . . ?
C3 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
C3 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C14 C15 C16 110.3(8) . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C21 C26 C25 110.5(8) . . ?
C21 C26 H26A 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C31 C30 C29 121.3(8) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C4 C3 C2 111.0(8) . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C4 C5 C6 111.4(8) . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
O5 C41 C43 120.9(13) . . ?
O5 C41 C42 121.8(12) . . ?
C43 C41 C42 117.3(12) . . ?
C37 C36 C35 112.0(8) . . ?
C37 C36 H36A 109.2 . . ?
C35 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C17 C18 C19 111.0(9) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C3 C4 C5 111.6(9) . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C10 C11 C12 117.8(11) . . ?
C10 C11 H11 121.1 . . ?
C12 C11 H11 121.1 . . ?
C37 C38 C39 110.5(8) . . ?
C37 C38 H38A 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C36 C37 C38 112.2(9) . . ?
C36 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C17 C16 C15 110.2(9) . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C24 C25 C26 111.7(9) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C24 C23 C22 111.5(9) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C18 C17 C16 112.4(10) . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
C25 C24 C23 111.4(10) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C10 C9 C8 117.9(11) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
C9 C10 C11 122.0(10) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.089
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane'
####################################################################### 
# 
# 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_kd-489_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1986711'
loop_
_audit_author_name
_audit_author_address
'Dr. Babulal Das'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2020-02-27 deposited with the CCDC.	2020-10-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        (iPr2NNN)RuCl2(CO)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H21 Cl2 N3 O2 Ru'
_chemical_formula_sum            'C14 H21 Cl2 N3 O2 Ru'
_chemical_formula_weight         435.31

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   9.2304(5)
_cell_length_b                   10.8098(6)
_cell_length_c                   18.2395(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.278(2)
_cell_angle_gamma                90.00
_cell_volume                     1809.00(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3184
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             726
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_process_details   SDABAS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            72376
_diffrn_reflns_av_R_equivalents  0.2185
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3184
_reflns_number_gt                2697
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0443P)²+0.9405P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3184
_refine_ls_number_parameters     206
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0939
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_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 0.28947(2) 0.70826(2) 0.643786(14) 0.03049(12) Uani 1 1 d . . .
Cl2 Cl 0.15941(10) 0.69171(8) 0.52317(5) 0.0468(2) Uani 1 1 d . . .
Cl1 Cl 0.42921(11) 0.72224(8) 0.76209(5) 0.0489(2) Uani 1 1 d . . .
N2 N 0.4793(3) 0.7009(2) 0.59975(16) 0.0351(6) Uani 1 1 d . . .
N3 N 0.3326(3) 0.5179(2) 0.64217(15) 0.0385(6) Uani 1 1 d . . .
N1 N 0.3332(3) 0.8962(2) 0.62526(16) 0.0386(6) Uani 1 1 d . . .
O1 O 0.0132(4) 0.7172(3) 0.7157(2) 0.0858(11) Uani 1 1 d . . .
C14 C 0.1174(4) 0.7147(3) 0.6874(2) 0.0464(9) Uani 1 1 d . . .
C5 C 0.5436(4) 0.8074(3) 0.5838(2) 0.0429(8) Uani 1 1 d . . .
C9 C 0.5428(4) 0.5906(3) 0.59259(19) 0.0431(8) Uani 1 1 d . . .
C11 C 0.2458(4) 0.4151(3) 0.6694(2) 0.0480(9) Uani 1 1 d . . .
H11 H 0.2930 0.3368 0.6590 0.058 Uiso 1 1 calc R . .
C10 C 0.4532(4) 0.4907(3) 0.6165(2) 0.0454(9) Uani 1 1 d . . .
H10 H 0.4825 0.4087 0.6134 0.054 Uiso 1 1 calc R . .
C4 C 0.4536(4) 0.9143(3) 0.5984(2) 0.0453(8) Uani 1 1 d . . .
H4 H 0.4836 0.9941 0.5883 0.054 Uiso 1 1 calc R . .
C12 C 0.2462(5) 0.4271(4) 0.7517(2) 0.0633(11) Uani 1 1 d . . .
H12A H 0.3449 0.4321 0.7744 0.095 Uiso 1 1 calc R . .
H12B H 0.1995 0.3561 0.7704 0.095 Uiso 1 1 calc R . .
H12C H 0.1944 0.5006 0.7628 0.095 Uiso 1 1 calc R . .
C6 C 0.6803(4) 0.8055(4) 0.5593(2) 0.0581(11) Uani 1 1 d . . .
H6 H 0.7262 0.8790 0.5486 0.070 Uiso 1 1 calc R . .
C3 C 0.2471(4) 1.0058(3) 0.6417(2) 0.0550(11) Uani 1 1 d . . .
H3 H 0.2991 1.0791 0.6269 0.066 Uiso 1 1 calc R . .
C13 C 0.0929(4) 0.4145(4) 0.6292(2) 0.0623(11) Uani 1 1 d . . .
H13A H 0.0418 0.4872 0.6423 0.094 Uiso 1 1 calc R . .
H13B H 0.0419 0.3422 0.6430 0.094 Uiso 1 1 calc R . .
H13C H 0.0983 0.4138 0.5769 0.094 Uiso 1 1 calc R . .
C8 C 0.6790(4) 0.5843(4) 0.5672(2) 0.0594(11) Uani 1 1 d . . .
H8 H 0.7235 0.5084 0.5612 0.071 Uiso 1 1 calc R . .
C1 C 0.2375(5) 1.0150(4) 0.7231(3) 0.0704(13) Uani 1 1 d . . .
H1A H 0.1840 0.9456 0.7389 0.106 Uiso 1 1 calc R . .
H1B H 0.1885 1.0902 0.7336 0.106 Uiso 1 1 calc R . .
H1C H 0.3340 1.0151 0.7489 0.106 Uiso 1 1 calc R . .
C7 C 0.7474(4) 0.6938(5) 0.5510(2) 0.0650(12) Uani 1 1 d . . .
H7 H 0.8391 0.6914 0.5344 0.078 Uiso 1 1 calc R . .
O2 O 0.3369(8) 0.8585(6) 0.4216(2) 0.169(3) Uani 1 1 d G . .
H2D H 0.2667 0.8258 0.4412 0.253 Uiso 1 1 d G . .
H2E H 0.3148 0.8484 0.3755 0.253 Uiso 1 1 d G . .
C2 C 0.1006(5) 1.0020(4) 0.5954(3) 0.0852(16) Uani 1 1 d . . .
H2A H 0.1150 0.9949 0.5443 0.128 Uiso 1 1 calc R . .
H2B H 0.0478 1.0767 0.6030 0.128 Uiso 1 1 calc R . .
H2C H 0.0460 0.9321 0.6097 0.128 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 C14 1.854(4) . ?
Ru1 N2 2.008(3) . ?
Ru1 N3 2.096(3) . ?
Ru1 N1 2.106(3) . ?
Ru1 Cl1 2.3945(9) . ?
Ru1 Cl2 2.3948(9) . ?
N2 C5 1.341(4) . ?
N2 C9 1.342(4) . ?
N3 C10 1.288(4) . ?
N3 C11 1.487(4) . ?
N1 C4 1.278(5) . ?
N1 C3 1.475(4) . ?
O1 C14 1.141(5) . ?
C5 C6 1.384(5) . ?
C5 C4 1.465(5) . ?
C9 C8 1.388(5) . ?
C9 C10 1.456(5) . ?
C11 C12 1.508(5) . ?
C11 C13 1.517(5) . ?
C11 H11 0.9800 . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C6 C7 1.374(6) . ?
C6 H6 0.9300 . ?
C3 C1 1.501(6) . ?
C3 C2 1.514(6) . ?
C3 H3 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C8 C7 1.388(6) . ?
C8 H8 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C7 H7 0.9300 . ?
O2 H2D 0.8501 . ?
O2 H2E 0.8500 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 Ru1 N2 178.16(14) . . ?
C14 Ru1 N3 102.46(13) . . ?
N2 Ru1 N3 77.32(11) . . ?
C14 Ru1 N1 102.75(13) . . ?
N2 Ru1 N1 77.46(11) . . ?
N3 Ru1 N1 154.78(12) . . ?
C14 Ru1 Cl1 90.74(13) . . ?
N2 Ru1 Cl1 87.43(8) . . ?
N3 Ru1 Cl1 89.44(8) . . ?
N1 Ru1 Cl1 89.43(8) . . ?
C14 Ru1 Cl2 91.75(13) . . ?
N2 Ru1 Cl2 90.08(8) . . ?
N3 Ru1 Cl2 89.46(7) . . ?
N1 Ru1 Cl2 90.58(8) . . ?
Cl1 Ru1 Cl2 177.45(3) . . ?
C5 N2 C9 122.3(3) . . ?
C5 N2 Ru1 118.6(2) . . ?
C9 N2 Ru1 118.9(2) . . ?
C10 N3 C11 118.0(3) . . ?
C10 N3 Ru1 113.7(2) . . ?
C11 N3 Ru1 128.3(2) . . ?
C4 N1 C3 117.7(3) . . ?
C4 N1 Ru1 113.5(2) . . ?
C3 N1 Ru1 128.7(2) . . ?
O1 C14 Ru1 178.4(4) . . ?
N2 C5 C6 119.9(3) . . ?
N2 C5 C4 111.4(3) . . ?
C6 C5 C4 128.7(3) . . ?
N2 C9 C8 119.8(4) . . ?
N2 C9 C10 111.2(3) . . ?
C8 C9 C10 129.0(3) . . ?
N3 C11 C12 109.0(3) . . ?
N3 C11 C13 110.4(3) . . ?
C12 C11 C13 112.5(4) . . ?
N3 C11 H11 108.3 . . ?
C12 C11 H11 108.3 . . ?
C13 C11 H11 108.3 . . ?
N3 C10 C9 118.8(3) . . ?
N3 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
N1 C4 C5 118.9(3) . . ?
N1 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C6 C5 119.1(4) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
N1 C3 C1 110.2(3) . . ?
N1 C3 C2 109.5(3) . . ?
C1 C3 C2 114.0(4) . . ?
N1 C3 H3 107.6 . . ?
C1 C3 H3 107.6 . . ?
C2 C3 H3 107.6 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C8 C7 118.7(4) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C6 C7 C8 120.3(4) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
H2D O2 H2E 104.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.491
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.128
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane'
