# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_ic076
_database_code_depnum_ccdc_archive 'CCDC 992172'
_audit_update_record             
;
2015-06-24 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
(η6-p-cymene)(2-(((2-((7-chloroquinolin-4-yl)amino)ethyl)imino)methyl)-4-methoxy-phenol))chloroosmium(II)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H31 Cl2 N3 O2 Os'
_chemical_formula_weight         714.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 '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/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                   8.9203(2)
_cell_length_b                   15.7392(4)
_cell_length_c                   19.7232(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.676(2)
_cell_angle_gamma                90.00
_cell_volume                     2729.71(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    12294
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    4.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4725
_exptl_absorpt_correction_T_max  0.5471
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       '1.2° φ scans and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12294
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6261
_reflns_number_gt                5543
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT program (Nonius, 2000)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2001)'

_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)+(0.0000P)²+8.8162P] 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_number_reflns         6261
_refine_ls_number_parameters     342
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0750
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.510
_refine_ls_restrained_S_all      1.510
_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
Os1 Os 0.05421(2) 0.972369(12) 0.368286(11) 0.03072(6) Uani 1 1 d . . .
Cl1 Cl -0.21172(14) 0.93235(8) 0.36691(7) 0.0374(3) Uani 1 1 d . . .
Cl2 Cl -0.90441(19) 1.06320(12) 0.07363(10) 0.0621(5) Uani 1 1 d . . .
O1 O -0.0253(4) 1.0945(2) 0.3764(2) 0.0363(8) Uani 1 1 d . . .
O2 O -0.4658(4) 1.2794(2) 0.2114(2) 0.0416(9) Uani 1 1 d . . .
N1 N -0.0200(4) 0.9823(2) 0.2618(2) 0.0307(9) Uani 1 1 d . . .
N2 N -0.2503(5) 0.8601(3) 0.2056(3) 0.0390(11) Uani 1 1 d D . .
H2 H -0.286(6) 0.882(3) 0.2408(19) 0.043(17) Uiso 1 1 d D . .
N3 N -0.4995(6) 0.8710(3) 0.0041(3) 0.0497(12) Uani 1 1 d . . .
C1 C -0.1119(5) 1.0399(3) 0.2321(3) 0.0315(11) Uani 1 1 d . . .
H1 H -0.1414 1.0347 0.1837 0.038 Uiso 1 1 calc R . .
C2 C -0.1746(6) 1.1111(3) 0.2638(3) 0.0308(11) Uani 1 1 d . . .
C3 C -0.1255(5) 1.1352(3) 0.3321(3) 0.0299(11) Uani 1 1 d . . .
C4 C -0.1871(6) 1.2106(3) 0.3556(3) 0.0345(12) Uani 1 1 d . . .
H4 H -0.1503 1.2305 0.4009 0.041 Uiso 1 1 calc R . .
C5 C -0.2978(6) 1.2552(3) 0.3147(3) 0.0352(12) Uani 1 1 d . . .
H5 H -0.3391 1.3046 0.3323 0.042 Uiso 1 1 calc R . .
C6 C -0.3518(6) 1.2297(3) 0.2469(3) 0.0334(11) Uani 1 1 d . . .
C7 C -0.2887(6) 1.1592(3) 0.2212(3) 0.0322(11) Uani 1 1 d . . .
H7 H -0.3215 1.1426 0.1748 0.039 Uiso 1 1 calc R . .
C8 C -0.5353(7) 1.2490(4) 0.1457(3) 0.0476(15) Uani 1 1 d . . .
H8A H -0.4594 1.2465 0.1151 0.071 Uiso 1 1 calc R . .
H8B H -0.6177 1.2875 0.1262 0.071 Uiso 1 1 calc R . .
H8C H -0.5766 1.1921 0.1505 0.071 Uiso 1 1 calc R . .
C9 C 0.0129(6) 0.9120(3) 0.2166(3) 0.0339(11) Uani 1 1 d . . .
H9A H 0.1205 0.8945 0.2293 0.041 Uiso 1 1 calc R . .
H9B H -0.0040 0.9314 0.1682 0.041 Uiso 1 1 calc R . .
C10 C -0.0913(6) 0.8368(3) 0.2244(3) 0.0375(12) Uani 1 1 d . . .
H10A H -0.0680 0.7895 0.1948 0.045 Uiso 1 1 calc R . .
H10B H -0.0719 0.8168 0.2727 0.045 Uiso 1 1 calc R . .
C11 C -0.3244(6) 0.8683(3) 0.1401(3) 0.0352(12) Uani 1 1 d . . .
C12 C -0.2723(7) 0.8322(4) 0.0840(3) 0.0414(13) Uani 1 1 d . . .
H12 H -0.1750 0.8061 0.0895 0.050 Uiso 1 1 calc R . .
C13 C -0.3647(8) 0.8349(4) 0.0195(3) 0.0479(15) Uani 1 1 d . . .
H13 H -0.3266 0.8078 -0.0171 0.057 Uiso 1 1 calc R . .
C14 C -0.5478(7) 0.9125(4) 0.0575(3) 0.0416(13) Uani 1 1 d . . .
C15 C -0.6875(7) 0.9575(4) 0.0423(3) 0.0471(14) Uani 1 1 d . . .
H15 H -0.7460 0.9556 -0.0026 0.057 Uiso 1 1 calc R . .
C16 C -0.7365(6) 1.0031(4) 0.0926(3) 0.0457(15) Uani 1 1 d . . .
C17 C -0.6574(7) 1.0068(3) 0.1596(3) 0.0430(14) Uani 1 1 d . . .
H17 H -0.6960 1.0389 0.1937 0.052 Uiso 1 1 calc R . .
C18 C -0.5235(6) 0.9635(3) 0.1757(3) 0.0393(13) Uani 1 1 d . . .
H18 H -0.4685 0.9662 0.2213 0.047 Uiso 1 1 calc R . .
C19 C -0.4647(6) 0.9146(3) 0.1258(3) 0.0362(12) Uani 1 1 d . . .
C20 C 0.0569(8) 0.7724(4) 0.4287(4) 0.0550(17) Uani 1 1 d . . .
H20A H 0.1249 0.7331 0.4577 0.082 Uiso 1 1 calc R . .
H20B H 0.0263 0.7474 0.3830 0.082 Uiso 1 1 calc R . .
H20C H -0.0336 0.7829 0.4496 0.082 Uiso 1 1 calc R . .
C21 C 0.1388(6) 0.8553(3) 0.4224(3) 0.0375(12) Uani 1 1 d . . .
C22 C 0.2171(6) 0.8687(3) 0.3668(3) 0.0369(12) Uani 1 1 d . . .
H22 H 0.2222 0.8243 0.3346 0.044 Uiso 1 1 calc R . .
C23 C 0.2889(5) 0.9486(3) 0.3583(3) 0.0340(12) Uani 1 1 d . . .
H23 H 0.3407 0.9567 0.3205 0.041 Uiso 1 1 calc R . .
C24 C 0.2835(5) 1.0156(3) 0.4059(3) 0.0333(11) Uani 1 1 d . . .
C25 C 0.2088(6) 0.9989(3) 0.4634(3) 0.0357(12) Uani 1 1 d . . .
H25 H 0.2071 1.0421 0.4970 0.043 Uiso 1 1 calc R . .
C26 C 0.1387(6) 0.9216(3) 0.4718(3) 0.0388(12) Uani 1 1 d . . .
H26 H 0.0904 0.9128 0.5107 0.047 Uiso 1 1 calc R . .
C27 C 0.3438(6) 1.1045(3) 0.3974(3) 0.0380(12) Uani 1 1 d . . .
H27 H 0.2728 1.1451 0.4147 0.046 Uiso 1 1 calc R . .
C28 C 0.3506(7) 1.1291(4) 0.3241(3) 0.0472(15) Uani 1 1 d . . .
H28A H 0.4275 1.0944 0.3069 0.071 Uiso 1 1 calc R . .
H28B H 0.3777 1.1892 0.3223 0.071 Uiso 1 1 calc R . .
H28C H 0.2511 1.1194 0.2956 0.071 Uiso 1 1 calc R . .
C29 C 0.4999(7) 1.1145(4) 0.4437(3) 0.0519(16) Uani 1 1 d . . .
H29A H 0.5736 1.0767 0.4274 0.078 Uiso 1 1 calc R . .
H29B H 0.4912 1.0997 0.4911 0.078 Uiso 1 1 calc R . .
H29C H 0.5342 1.1735 0.4420 0.078 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
Os1 O1 2.064(3) . ?
Os1 N1 2.098(4) . ?
Os1 C24 2.165(5) . ?
Os1 C23 2.168(5) . ?
Os1 C25 2.175(6) . ?
Os1 C22 2.188(5) . ?
Os1 C21 2.198(5) . ?
Os1 C26 2.205(6) . ?
Os1 Cl1 2.4502(12) . ?
Cl2 C16 1.758(6) . ?
O1 C3 1.307(6) . ?
O2 C6 1.377(6) . ?
O2 C8 1.422(7) . ?
N1 C1 1.295(6) . ?
N1 C9 1.481(6) . ?
N2 C11 1.355(7) . ?
N2 C10 1.452(7) . ?
N2 H2 0.879(10) . ?
N3 C13 1.318(8) . ?
N3 C14 1.370(7) . ?
C1 C2 1.441(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.397(7) . ?
C2 C7 1.424(7) . ?
C3 C4 1.419(7) . ?
C4 C5 1.361(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(7) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.529(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.391(7) . ?
C11 C19 1.435(8) . ?
C12 C13 1.395(8) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.421(8) . ?
C14 C19 1.424(8) . ?
C15 C16 1.355(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(9) . ?
C17 C18 1.365(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.418(7) . ?
C18 H18 0.9500 . ?
C20 C21 1.511(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.411(7) . ?
C21 C26 1.428(8) . ?
C22 C23 1.434(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.418(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.434(7) . ?
C24 C27 1.518(7) . ?
C25 C26 1.392(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.506(8) . ?
C27 C29 1.540(8) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Os1 N1 87.33(15) . . ?
O1 Os1 C24 89.87(17) . . ?
N1 Os1 C24 116.13(18) . . ?
O1 Os1 C23 121.15(17) . . ?
N1 Os1 C23 93.97(18) . . ?
C24 Os1 C23 38.21(19) . . ?
O1 Os1 C25 86.01(17) . . ?
N1 Os1 C25 153.75(18) . . ?
C24 Os1 C25 38.59(19) . . ?
C23 Os1 C25 68.3(2) . . ?
O1 Os1 C22 158.90(18) . . ?
N1 Os1 C22 98.08(19) . . ?
C24 Os1 C22 69.4(2) . . ?
C23 Os1 C22 38.44(19) . . ?
C25 Os1 C22 80.2(2) . . ?
O1 Os1 C21 146.85(19) . . ?
N1 Os1 C21 124.95(19) . . ?
C24 Os1 C21 82.5(2) . . ?
C23 Os1 C21 69.0(2) . . ?
C25 Os1 C21 68.1(2) . . ?
C22 Os1 C21 37.5(2) . . ?
O1 Os1 C26 109.52(18) . . ?
N1 Os1 C26 162.76(18) . . ?
C24 Os1 C26 68.9(2) . . ?
C23 Os1 C26 80.6(2) . . ?
C25 Os1 C26 37.0(2) . . ?
C22 Os1 C26 67.5(2) . . ?
C21 Os1 C26 37.9(2) . . ?
O1 Os1 Cl1 84.00(10) . . ?
N1 Os1 Cl1 82.30(11) . . ?
C24 Os1 Cl1 160.36(15) . . ?
C23 Os1 Cl1 154.51(14) . . ?
C25 Os1 Cl1 122.09(14) . . ?
C22 Os1 Cl1 116.87(15) . . ?
C21 Os1 Cl1 92.44(15) . . ?
C26 Os1 Cl1 95.53(14) . . ?
C3 O1 Os1 127.6(3) . . ?
C6 O2 C8 116.4(4) . . ?
C1 N1 C9 115.1(4) . . ?
C1 N1 Os1 125.1(3) . . ?
C9 N1 Os1 119.1(3) . . ?
C11 N2 C10 124.6(5) . . ?
C11 N2 H2 122(4) . . ?
C10 N2 H2 111(4) . . ?
C13 N3 C14 114.9(6) . . ?
N1 C1 C2 127.6(5) . . ?
N1 C1 H1 116.2 . . ?
C2 C1 H1 116.2 . . ?
C3 C2 C7 120.2(4) . . ?
C3 C2 C1 123.2(5) . . ?
C7 C2 C1 116.6(5) . . ?
O1 C3 C2 125.4(4) . . ?
O1 C3 C4 116.8(5) . . ?
C2 C3 C4 117.8(5) . . ?
C5 C4 C3 121.3(5) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 121.2(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
O2 C6 C7 125.6(5) . . ?
O2 C6 C5 115.4(4) . . ?
C7 C6 C5 119.0(5) . . ?
C6 C7 C2 120.4(5) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 109.4(4) . . ?
N1 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
N1 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 C9 111.3(4) . . ?
N2 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N2 C11 C12 123.0(5) . . ?
N2 C11 C19 120.4(5) . . ?
C12 C11 C19 116.6(5) . . ?
C11 C12 C13 119.2(6) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
N3 C13 C12 126.9(6) . . ?
N3 C13 H13 116.6 . . ?
C12 C13 H13 116.6 . . ?
N3 C14 C15 117.0(6) . . ?
N3 C14 C19 123.9(5) . . ?
C15 C14 C19 119.1(5) . . ?
C16 C15 C14 119.3(6) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 122.9(6) . . ?
C15 C16 Cl2 119.8(5) . . ?
C17 C16 Cl2 117.3(4) . . ?
C18 C17 C16 119.0(5) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C17 C18 C19 121.4(6) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C14 118.4(5) . . ?
C18 C19 C11 123.4(5) . . ?
C14 C19 C11 118.2(5) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 118.6(5) . . ?
C22 C21 C20 120.2(5) . . ?
C26 C21 C20 121.2(5) . . ?
C22 C21 Os1 70.8(3) . . ?
C26 C21 Os1 71.3(3) . . ?
C20 C21 Os1 129.3(4) . . ?
C21 C22 C23 120.7(5) . . ?
C21 C22 Os1 71.6(3) . . ?
C23 C22 Os1 70.0(3) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
Os1 C22 H22 131.6 . . ?
C24 C23 C22 120.6(5) . . ?
C24 C23 Os1 70.8(3) . . ?
C22 C23 Os1 71.5(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
Os1 C23 H23 130.7 . . ?
C23 C24 C25 117.4(5) . . ?
C23 C24 C27 124.0(5) . . ?
C25 C24 C27 118.5(5) . . ?
C23 C24 Os1 71.0(3) . . ?
C25 C24 Os1 71.1(3) . . ?
C27 C24 Os1 125.7(4) . . ?
C26 C25 C24 122.2(5) . . ?
C26 C25 Os1 72.7(3) . . ?
C24 C25 Os1 70.3(3) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
Os1 C25 H25 131.0 . . ?
C25 C26 C21 120.4(5) . . ?
C25 C26 Os1 70.3(3) . . ?
C21 C26 Os1 70.8(3) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
Os1 C26 H26 132.0 . . ?
C28 C27 C24 114.5(5) . . ?
C28 C27 C29 111.4(5) . . ?
C24 C27 C29 109.3(5) . . ?
C28 C27 H27 107.1 . . ?
C24 C27 H27 107.1 . . ?
C29 C27 H27 107.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

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
N1 Os1 O1 C3 20.5(4) . . . . ?
C24 Os1 O1 C3 136.6(4) . . . . ?
C23 Os1 O1 C3 113.5(4) . . . . ?
C25 Os1 O1 C3 175.1(4) . . . . ?
C22 Os1 O1 C3 126.1(5) . . . . ?
C21 Os1 O1 C3 -147.3(4) . . . . ?
C26 Os1 O1 C3 -155.8(4) . . . . ?
Cl1 Os1 O1 C3 -62.1(4) . . . . ?
O1 Os1 N1 C1 -14.9(4) . . . . ?
C24 Os1 N1 C1 -103.5(4) . . . . ?
C23 Os1 N1 C1 -136.0(4) . . . . ?
C25 Os1 N1 C1 -90.3(5) . . . . ?
C22 Os1 N1 C1 -174.4(4) . . . . ?
C21 Os1 N1 C1 157.0(4) . . . . ?
C26 Os1 N1 C1 153.2(5) . . . . ?
Cl1 Os1 N1 C1 69.4(4) . . . . ?
O1 Os1 N1 C9 175.3(3) . . . . ?
C24 Os1 N1 C9 86.8(4) . . . . ?
C23 Os1 N1 C9 54.3(3) . . . . ?
C25 Os1 N1 C9 99.9(5) . . . . ?
C22 Os1 N1 C9 15.8(4) . . . . ?
C21 Os1 N1 C9 -12.8(4) . . . . ?
C26 Os1 N1 C9 -16.6(7) . . . . ?
Cl1 Os1 N1 C9 -100.4(3) . . . . ?
C9 N1 C1 C2 174.2(4) . . . . ?
Os1 N1 C1 C2 4.1(7) . . . . ?
N1 C1 C2 C3 9.9(8) . . . . ?
N1 C1 C2 C7 -172.0(5) . . . . ?
Os1 O1 C3 C2 -14.8(7) . . . . ?
Os1 O1 C3 C4 166.2(3) . . . . ?
C7 C2 C3 O1 177.7(4) . . . . ?
C1 C2 C3 O1 -4.3(8) . . . . ?
C7 C2 C3 C4 -3.2(7) . . . . ?
C1 C2 C3 C4 174.8(4) . . . . ?
O1 C3 C4 C5 -176.6(4) . . . . ?
C2 C3 C4 C5 4.3(7) . . . . ?
C3 C4 C5 C6 -2.0(8) . . . . ?
C8 O2 C6 C7 7.9(7) . . . . ?
C8 O2 C6 C5 -172.5(5) . . . . ?
C4 C5 C6 O2 178.9(5) . . . . ?
C4 C5 C6 C7 -1.5(7) . . . . ?
O2 C6 C7 C2 -177.9(5) . . . . ?
C5 C6 C7 C2 2.6(7) . . . . ?
C3 C2 C7 C6 -0.1(7) . . . . ?
C1 C2 C7 C6 -178.3(4) . . . . ?
C1 N1 C9 C10 -96.6(5) . . . . ?
Os1 N1 C9 C10 74.2(5) . . . . ?
C11 N2 C10 C9 77.3(6) . . . . ?
N1 C9 C10 N2 60.0(6) . . . . ?
C10 N2 C11 C12 19.4(8) . . . . ?
C10 N2 C11 C19 -161.7(5) . . . . ?
N2 C11 C12 C13 172.2(5) . . . . ?
C19 C11 C12 C13 -6.8(8) . . . . ?
C14 N3 C13 C12 2.7(9) . . . . ?
C11 C12 C13 N3 2.2(10) . . . . ?
C13 N3 C14 C15 175.7(5) . . . . ?
C13 N3 C14 C19 -2.6(8) . . . . ?
N3 C14 C15 C16 -176.7(5) . . . . ?
C19 C14 C15 C16 1.7(8) . . . . ?
C14 C15 C16 C17 -1.4(9) . . . . ?
C14 C15 C16 Cl2 176.9(4) . . . . ?
C15 C16 C17 C18 0.8(9) . . . . ?
Cl2 C16 C17 C18 -177.5(4) . . . . ?
C16 C17 C18 C19 -0.6(8) . . . . ?
C17 C18 C19 C14 1.0(7) . . . . ?
C17 C18 C19 C11 179.8(5) . . . . ?
N3 C14 C19 C18 176.8(5) . . . . ?
C15 C14 C19 C18 -1.5(7) . . . . ?
N3 C14 C19 C11 -2.1(8) . . . . ?
C15 C14 C19 C11 179.6(5) . . . . ?
N2 C11 C19 C18 8.9(8) . . . . ?
C12 C11 C19 C18 -172.1(5) . . . . ?
N2 C11 C19 C14 -172.3(5) . . . . ?
C12 C11 C19 C14 6.7(7) . . . . ?
O1 Os1 C21 C22 -143.9(3) . . . . ?
N1 Os1 C21 C22 51.1(4) . . . . ?
C24 Os1 C21 C22 -65.7(3) . . . . ?
C23 Os1 C21 C22 -28.7(3) . . . . ?
C25 Os1 C21 C22 -102.8(4) . . . . ?
C26 Os1 C21 C22 -130.7(5) . . . . ?
Cl1 Os1 C21 C22 133.4(3) . . . . ?
O1 Os1 C21 C26 -13.1(5) . . . . ?
N1 Os1 C21 C26 -178.2(3) . . . . ?
C24 Os1 C21 C26 65.1(3) . . . . ?
C23 Os1 C21 C26 102.1(3) . . . . ?
C25 Os1 C21 C26 27.9(3) . . . . ?
C22 Os1 C21 C26 130.7(5) . . . . ?
Cl1 Os1 C21 C26 -95.9(3) . . . . ?
O1 Os1 C21 C20 102.3(6) . . . . ?
N1 Os1 C21 C20 -62.7(6) . . . . ?
C24 Os1 C21 C20 -179.5(6) . . . . ?
C23 Os1 C21 C20 -142.5(6) . . . . ?
C25 Os1 C21 C20 143.4(6) . . . . ?
C22 Os1 C21 C20 -113.8(7) . . . . ?
C26 Os1 C21 C20 115.4(6) . . . . ?
Cl1 Os1 C21 C20 19.6(5) . . . . ?
C26 C21 C22 C23 -2.9(8) . . . . ?
C20 C21 C22 C23 176.9(5) . . . . ?
Os1 C21 C22 C23 52.0(4) . . . . ?
C26 C21 C22 Os1 -54.9(4) . . . . ?
C20 C21 C22 Os1 125.0(5) . . . . ?
O1 Os1 C22 C21 116.4(5) . . . . ?
N1 Os1 C22 C21 -139.9(3) . . . . ?
C24 Os1 C22 C21 105.1(4) . . . . ?
C23 Os1 C22 C21 133.9(5) . . . . ?
C25 Os1 C22 C21 66.6(3) . . . . ?
C26 Os1 C22 C21 30.2(3) . . . . ?
Cl1 Os1 C22 C21 -54.5(4) . . . . ?
O1 Os1 C22 C23 -17.5(7) . . . . ?
N1 Os1 C22 C23 86.2(3) . . . . ?
C24 Os1 C22 C23 -28.8(3) . . . . ?
C25 Os1 C22 C23 -67.3(3) . . . . ?
C21 Os1 C22 C23 -133.9(5) . . . . ?
C26 Os1 C22 C23 -103.7(4) . . . . ?
Cl1 Os1 C22 C23 171.6(3) . . . . ?
C21 C22 C23 C24 0.3(8) . . . . ?
Os1 C22 C23 C24 53.0(4) . . . . ?
C21 C22 C23 Os1 -52.7(5) . . . . ?
O1 Os1 C23 C24 39.4(4) . . . . ?
N1 Os1 C23 C24 128.7(3) . . . . ?
C25 Os1 C23 C24 -31.4(3) . . . . ?
C22 Os1 C23 C24 -133.3(5) . . . . ?
C21 Os1 C23 C24 -105.2(3) . . . . ?
C26 Os1 C23 C24 -67.8(3) . . . . ?
Cl1 Os1 C23 C24 -150.9(3) . . . . ?
O1 Os1 C23 C22 172.7(3) . . . . ?
N1 Os1 C23 C22 -98.0(3) . . . . ?
C24 Os1 C23 C22 133.3(5) . . . . ?
C25 Os1 C23 C22 101.9(4) . . . . ?
C21 Os1 C23 C22 28.1(3) . . . . ?
C26 Os1 C23 C22 65.5(3) . . . . ?
Cl1 Os1 C23 C22 -17.6(6) . . . . ?
C22 C23 C24 C25 2.3(7) . . . . ?
Os1 C23 C24 C25 55.7(4) . . . . ?
C22 C23 C24 C27 -174.2(5) . . . . ?
Os1 C23 C24 C27 -120.9(5) . . . . ?
C22 C23 C24 Os1 -53.4(4) . . . . ?
O1 Os1 C24 C23 -147.1(3) . . . . ?
N1 Os1 C24 C23 -60.1(3) . . . . ?
C25 Os1 C24 C23 129.2(4) . . . . ?
C22 Os1 C24 C23 28.9(3) . . . . ?
C21 Os1 C24 C23 65.3(3) . . . . ?
C26 Os1 C24 C23 101.9(3) . . . . ?
Cl1 Os1 C24 C23 141.4(4) . . . . ?
O1 Os1 C24 C25 83.8(3) . . . . ?
N1 Os1 C24 C25 170.7(3) . . . . ?
C23 Os1 C24 C25 -129.2(4) . . . . ?
C22 Os1 C24 C25 -100.3(3) . . . . ?
C21 Os1 C24 C25 -63.9(3) . . . . ?
C26 Os1 C24 C25 -27.3(3) . . . . ?
Cl1 Os1 C24 C25 12.3(6) . . . . ?
O1 Os1 C24 C27 -28.3(5) . . . . ?
N1 Os1 C24 C27 58.7(5) . . . . ?
C23 Os1 C24 C27 118.8(6) . . . . ?
C25 Os1 C24 C27 -112.0(6) . . . . ?
C22 Os1 C24 C27 147.7(5) . . . . ?
C21 Os1 C24 C27 -175.9(5) . . . . ?
C26 Os1 C24 C27 -139.3(5) . . . . ?
Cl1 Os1 C24 C27 -99.8(6) . . . . ?
C23 C24 C25 C26 -2.4(8) . . . . ?
C27 C24 C25 C26 174.3(5) . . . . ?
Os1 C24 C25 C26 53.2(5) . . . . ?
C23 C24 C25 Os1 -55.6(4) . . . . ?
C27 C24 C25 Os1 121.1(4) . . . . ?
O1 Os1 C25 C26 130.4(3) . . . . ?
N1 Os1 C25 C26 -153.9(4) . . . . ?
C24 Os1 C25 C26 -134.8(4) . . . . ?
C23 Os1 C25 C26 -103.7(3) . . . . ?
C22 Os1 C25 C26 -65.6(3) . . . . ?
C21 Os1 C25 C26 -28.5(3) . . . . ?
Cl1 Os1 C25 C26 50.1(3) . . . . ?
O1 Os1 C25 C24 -94.8(3) . . . . ?
N1 Os1 C25 C24 -19.1(5) . . . . ?
C23 Os1 C25 C24 31.1(3) . . . . ?
C22 Os1 C25 C24 69.2(3) . . . . ?
C21 Os1 C25 C24 106.3(3) . . . . ?
C26 Os1 C25 C24 134.8(4) . . . . ?
Cl1 Os1 C25 C24 -175.2(2) . . . . ?
C24 C25 C26 C21 -0.1(8) . . . . ?
Os1 C25 C26 C21 52.1(5) . . . . ?
C24 C25 C26 Os1 -52.2(5) . . . . ?
C22 C21 C26 C25 2.8(8) . . . . ?
C20 C21 C26 C25 -177.0(5) . . . . ?
Os1 C21 C26 C25 -51.8(5) . . . . ?
C22 C21 C26 Os1 54.6(4) . . . . ?
C20 C21 C26 Os1 -125.2(5) . . . . ?
O1 Os1 C26 C25 -53.7(3) . . . . ?
N1 Os1 C26 C25 138.9(5) . . . . ?
C24 Os1 C26 C25 28.3(3) . . . . ?
C23 Os1 C26 C25 66.2(3) . . . . ?
C22 Os1 C26 C25 103.9(3) . . . . ?
C21 Os1 C26 C25 133.9(5) . . . . ?
Cl1 Os1 C26 C25 -139.3(3) . . . . ?
O1 Os1 C26 C21 172.4(3) . . . . ?
N1 Os1 C26 C21 5.0(7) . . . . ?
C24 Os1 C26 C21 -105.6(3) . . . . ?
C23 Os1 C26 C21 -67.7(3) . . . . ?
C25 Os1 C26 C21 -133.9(5) . . . . ?
C22 Os1 C26 C21 -30.0(3) . . . . ?
Cl1 Os1 C26 C21 86.9(3) . . . . ?
C23 C24 C27 C28 24.3(7) . . . . ?
C25 C24 C27 C28 -152.2(5) . . . . ?
Os1 C24 C27 C28 -65.8(6) . . . . ?
C23 C24 C27 C29 -101.5(6) . . . . ?
C25 C24 C27 C29 82.0(6) . . . . ?
Os1 C24 C27 C29 168.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.408
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.135
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/diethylether'
####################################################################### 
# 
# 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_IC078
_database_code_depnum_ccdc_archive 'CCDC 1005351'
_audit_update_record             
;
2015-06-24 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
(η6-p-cymene)(2-(((2-((7-chloroquinolin-4-yl)amino)ethyl)imino)methyl)-4-iodo-phenol))chloroosmium(II)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 Cl2 I N3 O Os'
_chemical_formula_weight         810.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 '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                   9.6159(6)
_cell_length_b                   15.6469(10)
_cell_length_c                   18.6189(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.1850(10)
_cell_angle_gamma                90.00
_cell_volume                     2716.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    84625
_cell_measurement_theta_min      1.72
_cell_measurement_theta_max      28.55

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552
_exptl_absorpt_coefficient_mu    6.056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8390
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Bruker Kappa Duo Apex II Diffractometer'
_diffrn_measurement_method       '0.5° φ scans and ω scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            84625
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         28.55
_reflns_number_total             6859
_reflns_number_gt                5539
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_cell_refinement       
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_data_reduction        
'SAINT (7.60a, Bruker AXS Inc., Madison, WI, USA, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2001)'

_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)+(0.0084P)²+3.8995P] 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_number_reflns         6859
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0462
_refine_ls_wR_factor_gt          0.0425
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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
Os1 Os 0.696178(15) 0.504846(9) 0.139998(7) 0.02080(4) Uani 1 1 d . . .
I1 I 0.27024(3) 0.189457(16) 0.317100(13) 0.02907(6) Uani 1 1 d . . .
Cl1 Cl 0.45281(9) 0.54289(6) 0.14349(5) 0.0294(2) Uani 1 1 d . . .
Cl2 Cl 0.03639(12) 0.40704(8) 0.43507(7) 0.0515(3) Uani 1 1 d . . .
O1 O 0.6149(3) 0.38258(15) 0.12662(13) 0.0265(6) Uani 1 1 d . . .
N1 N 0.7217(3) 0.48839(18) 0.25461(15) 0.0208(6) Uani 1 1 d . . .
N2 N 0.5602(3) 0.6078(2) 0.31610(16) 0.0301(7) Uani 1 1 d . . .
H2 H 0.4938 0.5894 0.2779 0.036 Uiso 1 1 calc R . .
N3 N 0.4361(4) 0.6215(2) 0.51749(16) 0.0364(8) Uani 1 1 d . . .
C1 C 0.6591(4) 0.4300(2) 0.28370(19) 0.0232(8) Uani 1 1 d . . .
H1 H 0.6758 0.4313 0.3361 0.028 Uiso 1 1 calc R . .
C2 C 0.5671(4) 0.3632(2) 0.24661(18) 0.0206(7) Uani 1 1 d . . .
C3 C 0.4885(4) 0.3176(2) 0.28860(18) 0.0228(7) Uani 1 1 d . . .
H3 H 0.4993 0.3315 0.3393 0.027 Uiso 1 1 calc R . .
C4 C 0.3970(4) 0.2536(2) 0.25744(19) 0.0246(8) Uani 1 1 d . . .
C5 C 0.3860(4) 0.2294(2) 0.1842(2) 0.0286(8) Uani 1 1 d . . .
H5 H 0.3247 0.1836 0.1632 0.034 Uiso 1 1 calc R . .
C6 C 0.4633(4) 0.2717(2) 0.1427(2) 0.0285(8) Uani 1 1 d . . .
H6 H 0.4573 0.2532 0.0934 0.034 Uiso 1 1 calc R . .
C7 C 0.5514(4) 0.3417(2) 0.17101(19) 0.0229(7) Uani 1 1 d . . .
C8 C 0.7945(4) 0.5554(2) 0.3063(2) 0.0269(8) Uani 1 1 d . . .
H8A H 0.8842 0.5728 0.2932 0.032 Uiso 1 1 calc R . .
H8B H 0.8197 0.5327 0.3575 0.032 Uiso 1 1 calc R . .
C9 C 0.6950(4) 0.6327(2) 0.3017(2) 0.0298(9) Uani 1 1 d . . .
H9A H 0.7416 0.6762 0.3384 0.036 Uiso 1 1 calc R . .
H9B H 0.6777 0.6586 0.2518 0.036 Uiso 1 1 calc R . .
C10 C 0.5247(4) 0.6096(2) 0.38190(18) 0.0250(8) Uani 1 1 d . . .
C11 C 0.6031(4) 0.6545(2) 0.44307(19) 0.0303(9) Uani 1 1 d . . .
H11 H 0.6899 0.6825 0.4413 0.036 Uiso 1 1 calc R . .
C12 C 0.5520(5) 0.6577(3) 0.5069(2) 0.0372(10) Uani 1 1 d . . .
H12 H 0.6075 0.6897 0.5472 0.045 Uiso 1 1 calc R . .
C13 C 0.3631(4) 0.5728(2) 0.4596(2) 0.0305(9) Uani 1 1 d . . .
C14 C 0.2440(4) 0.5262(3) 0.4708(2) 0.0363(10) Uani 1 1 d . . .
H14 H 0.2141 0.5329 0.5155 0.044 Uiso 1 1 calc R . .
C15 C 0.1724(4) 0.4720(3) 0.4175(2) 0.0333(9) Uani 1 1 d . . .
C16 C 0.2084(4) 0.4627(3) 0.3503(2) 0.0343(9) Uani 1 1 d . . .
H16 H 0.1564 0.4244 0.3139 0.041 Uiso 1 1 calc R . .
C17 C 0.3196(4) 0.5092(2) 0.33725(19) 0.0294(8) Uani 1 1 d . . .
H17 H 0.3429 0.5043 0.2907 0.035 Uiso 1 1 calc R . .
C18 C 0.4005(4) 0.5644(2) 0.39135(19) 0.0255(8) Uani 1 1 d . . .
C19 C 0.6475(5) 0.7099(3) 0.0852(2) 0.0441(11) Uani 1 1 d . . .
H19A H 0.6877 0.7522 0.0571 0.066 Uiso 1 1 calc R . .
H19B H 0.6570 0.7307 0.1359 0.066 Uiso 1 1 calc R . .
H19C H 0.5458 0.7010 0.0613 0.066 Uiso 1 1 calc R . .
C20 C 0.7266(4) 0.6274(2) 0.0874(2) 0.0302(9) Uani 1 1 d . . .
C21 C 0.8484(4) 0.6092(2) 0.1452(2) 0.0287(8) Uani 1 1 d . . .
H21 H 0.8827 0.6509 0.1824 0.034 Uiso 1 1 calc R . .
C22 C 0.9205(4) 0.5292(2) 0.1486(2) 0.0260(8) Uani 1 1 d . . .
H22 H 1.0020 0.5184 0.1882 0.031 Uiso 1 1 calc R . .
C23 C 0.8729(4) 0.4659(2) 0.09448(19) 0.0238(8) Uani 1 1 d . . .
C24 C 0.7518(4) 0.4862(2) 0.03482(18) 0.0254(8) Uani 1 1 d . . .
H24 H 0.7192 0.4455 -0.0035 0.030 Uiso 1 1 calc R . .
C25 C 0.6808(4) 0.5642(2) 0.0318(2) 0.0283(8) Uani 1 1 d . . .
H25 H 0.6003 0.5755 -0.0083 0.034 Uiso 1 1 calc R . .
C26 C 0.9408(4) 0.3786(2) 0.0969(2) 0.0275(8) Uani 1 1 d . . .
H26 H 0.8630 0.3374 0.0738 0.033 Uiso 1 1 calc R . .
C27 C 1.0486(5) 0.3791(3) 0.0493(2) 0.0462(11) Uani 1 1 d . . .
H27A H 0.9997 0.3942 -0.0018 0.069 Uiso 1 1 calc R . .
H27B H 1.0917 0.3223 0.0500 0.069 Uiso 1 1 calc R . .
H27C H 1.1238 0.4212 0.0688 0.069 Uiso 1 1 calc R . .
C28 C 1.0089(5) 0.3462(3) 0.1741(2) 0.0440(11) Uani 1 1 d . . .
H28A H 1.0959 0.3792 0.1952 0.066 Uiso 1 1 calc R . .
H28B H 1.0338 0.2857 0.1717 0.066 Uiso 1 1 calc R . .
H28C H 0.9411 0.3528 0.2054 0.066 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
Os1 O1 2.059(2) . ?
Os1 N1 2.103(3) . ?
Os1 C22 2.157(3) . ?
Os1 C23 2.164(3) . ?
Os1 C24 2.172(3) . ?
Os1 C21 2.179(3) . ?
Os1 C25 2.191(3) . ?
Os1 C20 2.205(4) . ?
Os1 Cl1 2.4310(9) . ?
I1 C4 2.095(3) . ?
Cl2 C15 1.750(4) . ?
O1 C7 1.309(4) . ?
N1 C1 1.284(4) . ?
N1 C8 1.478(4) . ?
N2 C10 1.350(4) . ?
N2 C9 1.440(4) . ?
N2 H2 0.8800 . ?
N3 C12 1.307(5) . ?
N3 C13 1.365(5) . ?
C1 C2 1.433(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.408(4) . ?
C2 C7 1.419(4) . ?
C3 C4 1.365(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(5) . ?
C5 C6 1.367(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.407(5) . ?
C6 H6 0.9500 . ?
C8 C9 1.532(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.393(5) . ?
C10 C18 1.436(5) . ?
C11 C12 1.394(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.409(5) . ?
C13 C14 1.415(5) . ?
C14 C15 1.358(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(5) . ?
C16 C17 1.365(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.407(5) . ?
C17 H17 0.9500 . ?
C19 C20 1.494(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.412(5) . ?
C20 C25 1.422(5) . ?
C21 C22 1.425(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.407(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.434(5) . ?
C23 C26 1.511(5) . ?
C24 C25 1.393(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C28 1.514(5) . ?
C26 C27 1.520(5) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Os1 N1 87.45(10) . . ?
O1 Os1 C22 121.08(12) . . ?
N1 Os1 C22 94.58(12) . . ?
O1 Os1 C23 90.15(11) . . ?
N1 Os1 C23 117.09(12) . . ?
C22 Os1 C23 38.01(13) . . ?
O1 Os1 C24 86.35(11) . . ?
N1 Os1 C24 154.81(12) . . ?
C22 Os1 C24 68.19(13) . . ?
C23 Os1 C24 38.62(13) . . ?
O1 Os1 C21 158.90(12) . . ?
N1 Os1 C21 97.82(12) . . ?
C22 Os1 C21 38.38(13) . . ?
C23 Os1 C21 69.22(14) . . ?
C24 Os1 C21 80.21(13) . . ?
O1 Os1 C25 110.17(12) . . ?
N1 Os1 C25 161.78(12) . . ?
C22 Os1 C25 80.49(14) . . ?
C23 Os1 C25 69.00(13) . . ?
C24 Os1 C25 37.24(13) . . ?
C21 Os1 C25 67.45(14) . . ?
O1 Os1 C20 147.39(12) . . ?
N1 Os1 C20 124.17(13) . . ?
C22 Os1 C20 68.94(14) . . ?
C23 Os1 C20 82.45(13) . . ?
C24 Os1 C20 68.16(14) . . ?
C21 Os1 C20 37.56(13) . . ?
C25 Os1 C20 37.74(13) . . ?
O1 Os1 Cl1 83.76(7) . . ?
N1 Os1 Cl1 82.92(8) . . ?
C22 Os1 Cl1 155.00(10) . . ?
C23 Os1 Cl1 158.89(10) . . ?
C24 Os1 Cl1 120.54(9) . . ?
C21 Os1 Cl1 117.10(10) . . ?
C25 Os1 Cl1 94.14(10) . . ?
C20 Os1 Cl1 91.84(10) . . ?
C7 O1 Os1 126.9(2) . . ?
C1 N1 C8 115.2(3) . . ?
C1 N1 Os1 124.4(2) . . ?
C8 N1 Os1 119.5(2) . . ?
C10 N2 C9 127.0(3) . . ?
C10 N2 H2 116.5 . . ?
C9 N2 H2 116.5 . . ?
C12 N3 C13 114.5(3) . . ?
N1 C1 C2 127.8(3) . . ?
N1 C1 H1 116.1 . . ?
C2 C1 H1 116.1 . . ?
C3 C2 C7 119.3(3) . . ?
C3 C2 C1 117.0(3) . . ?
C7 C2 C1 123.7(3) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 I1 121.6(3) . . ?
C5 C4 I1 118.3(3) . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 121.7(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
O1 C7 C6 118.4(3) . . ?
O1 C7 C2 123.9(3) . . ?
C6 C7 C2 117.7(3) . . ?
N1 C8 C9 109.5(3) . . ?
N1 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
N2 C9 C8 110.8(3) . . ?
N2 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
N2 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
N2 C10 C11 123.1(4) . . ?
N2 C10 C18 120.2(3) . . ?
C11 C10 C18 116.7(3) . . ?
C10 C11 C12 118.8(4) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
N3 C12 C11 127.2(4) . . ?
N3 C12 H12 116.4 . . ?
C11 C12 H12 116.4 . . ?
N3 C13 C18 124.6(4) . . ?
N3 C13 C14 116.7(3) . . ?
C18 C13 C14 118.6(4) . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 122.2(4) . . ?
C14 C15 Cl2 119.6(3) . . ?
C16 C15 Cl2 118.1(3) . . ?
C17 C16 C15 119.0(4) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 121.3(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 119.0(4) . . ?
C17 C18 C10 123.0(3) . . ?
C13 C18 C10 117.9(3) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 117.8(3) . . ?
C21 C20 C19 121.1(4) . . ?
C25 C20 C19 121.1(4) . . ?
C21 C20 Os1 70.2(2) . . ?
C25 C20 Os1 70.6(2) . . ?
C19 C20 Os1 129.9(3) . . ?
C20 C21 C22 121.0(3) . . ?
C20 C21 Os1 72.2(2) . . ?
C22 C21 Os1 70.0(2) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
Os1 C21 H21 131.1 . . ?
C23 C22 C21 121.1(3) . . ?
C23 C22 Os1 71.3(2) . . ?
C21 C22 Os1 71.7(2) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
Os1 C22 H22 130.3 . . ?
C22 C23 C24 117.3(3) . . ?
C22 C23 C26 123.6(3) . . ?
C24 C23 C26 119.1(3) . . ?
C22 C23 Os1 70.7(2) . . ?
C24 C23 Os1 71.01(19) . . ?
C26 C23 Os1 128.2(2) . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 Os1 72.1(2) . . ?
C23 C24 Os1 70.37(19) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
Os1 C24 H24 131.1 . . ?
C24 C25 C20 121.2(3) . . ?
C24 C25 Os1 70.7(2) . . ?
C20 C25 Os1 71.7(2) . . ?
C24 C25 H25 119.4 . . ?
C20 C25 H25 119.4 . . ?
Os1 C25 H25 131.2 . . ?
C23 C26 C28 114.5(3) . . ?
C23 C26 C27 109.2(3) . . ?
C28 C26 C27 110.9(3) . . ?
C23 C26 H26 107.3 . . ?
C28 C26 H26 107.3 . . ?
C27 C26 H26 107.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
N1 Os1 O1 C7 26.2(3) . . . . ?
C22 Os1 O1 C7 120.0(3) . . . . ?
C23 Os1 O1 C7 143.3(3) . . . . ?
C24 Os1 O1 C7 -178.3(3) . . . . ?
C21 Os1 O1 C7 131.4(4) . . . . ?
C25 Os1 O1 C7 -149.1(3) . . . . ?
C20 Os1 O1 C7 -140.6(3) . . . . ?
Cl1 Os1 O1 C7 -57.0(3) . . . . ?
O1 Os1 N1 C1 -17.1(3) . . . . ?
C22 Os1 N1 C1 -138.1(3) . . . . ?
C23 Os1 N1 C1 -106.0(3) . . . . ?
C24 Os1 N1 C1 -93.0(4) . . . . ?
C21 Os1 N1 C1 -176.6(3) . . . . ?
C25 Os1 N1 C1 148.6(4) . . . . ?
C20 Os1 N1 C1 154.3(3) . . . . ?
Cl1 Os1 N1 C1 66.9(3) . . . . ?
O1 Os1 N1 C8 174.3(2) . . . . ?
C22 Os1 N1 C8 53.3(3) . . . . ?
C23 Os1 N1 C8 85.4(3) . . . . ?
C24 Os1 N1 C8 98.4(3) . . . . ?
C21 Os1 N1 C8 14.8(3) . . . . ?
C25 Os1 N1 C8 -20.0(5) . . . . ?
C20 Os1 N1 C8 -14.3(3) . . . . ?
Cl1 Os1 N1 C8 -101.7(2) . . . . ?
C8 N1 C1 C2 172.2(3) . . . . ?
Os1 N1 C1 C2 3.2(5) . . . . ?
N1 C1 C2 C3 -167.5(3) . . . . ?
N1 C1 C2 C7 12.1(6) . . . . ?
C7 C2 C3 C4 -0.4(5) . . . . ?
C1 C2 C3 C4 179.2(3) . . . . ?
C2 C3 C4 C5 3.5(5) . . . . ?
C2 C3 C4 I1 -176.5(3) . . . . ?
C3 C4 C5 C6 -2.2(6) . . . . ?
I1 C4 C5 C6 177.8(3) . . . . ?
C4 C5 C6 C7 -2.2(6) . . . . ?
Os1 O1 C7 C6 159.8(2) . . . . ?
Os1 O1 C7 C2 -21.0(5) . . . . ?
C5 C6 C7 O1 -175.6(3) . . . . ?
C5 C6 C7 C2 5.1(5) . . . . ?
C3 C2 C7 O1 177.0(3) . . . . ?
C1 C2 C7 O1 -2.6(5) . . . . ?
C3 C2 C7 C6 -3.7(5) . . . . ?
C1 C2 C7 C6 176.7(3) . . . . ?
C1 N1 C8 C9 -96.2(4) . . . . ?
Os1 N1 C8 C9 73.5(3) . . . . ?
C10 N2 C9 C8 93.6(4) . . . . ?
N1 C8 C9 N2 55.9(4) . . . . ?
C9 N2 C10 C11 15.3(6) . . . . ?
C9 N2 C10 C18 -165.2(3) . . . . ?
N2 C10 C11 C12 175.3(3) . . . . ?
C18 C10 C11 C12 -4.2(5) . . . . ?
C13 N3 C12 C11 3.0(6) . . . . ?
C10 C11 C12 N3 1.0(6) . . . . ?
C12 N3 C13 C18 -3.7(6) . . . . ?
C12 N3 C13 C14 174.6(4) . . . . ?
N3 C13 C14 C15 -175.5(4) . . . . ?
C18 C13 C14 C15 2.9(6) . . . . ?
C13 C14 C15 C16 -2.6(6) . . . . ?
C13 C14 C15 Cl2 173.9(3) . . . . ?
C14 C15 C16 C17 0.2(6) . . . . ?
Cl2 C15 C16 C17 -176.3(3) . . . . ?
C15 C16 C17 C18 1.8(6) . . . . ?
C16 C17 C18 C13 -1.4(5) . . . . ?
C16 C17 C18 C10 175.2(3) . . . . ?
N3 C13 C18 C17 177.4(3) . . . . ?
C14 C13 C18 C17 -0.9(5) . . . . ?
N3 C13 C18 C10 0.5(5) . . . . ?
C14 C13 C18 C10 -177.8(3) . . . . ?
N2 C10 C18 C17 7.2(5) . . . . ?
C11 C10 C18 C17 -173.2(3) . . . . ?
N2 C10 C18 C13 -176.1(3) . . . . ?
C11 C10 C18 C13 3.5(5) . . . . ?
O1 Os1 C20 C21 -143.8(2) . . . . ?
N1 Os1 C20 C21 52.2(3) . . . . ?
C22 Os1 C20 C21 -28.7(2) . . . . ?
C23 Os1 C20 C21 -65.5(2) . . . . ?
C24 Os1 C20 C21 -102.8(2) . . . . ?
C25 Os1 C20 C21 -130.7(3) . . . . ?
Cl1 Os1 C20 C21 134.9(2) . . . . ?
O1 Os1 C20 C25 -13.1(3) . . . . ?
N1 Os1 C20 C25 -177.07(19) . . . . ?
C22 Os1 C20 C25 102.0(2) . . . . ?
C23 Os1 C20 C25 65.2(2) . . . . ?
C24 Os1 C20 C25 27.9(2) . . . . ?
C21 Os1 C20 C25 130.7(3) . . . . ?
Cl1 Os1 C20 C25 -94.4(2) . . . . ?
O1 Os1 C20 C19 101.6(4) . . . . ?
N1 Os1 C20 C19 -62.3(4) . . . . ?
C22 Os1 C20 C19 -143.2(4) . . . . ?
C23 Os1 C20 C19 180.0(4) . . . . ?
C24 Os1 C20 C19 142.7(4) . . . . ?
C21 Os1 C20 C19 -114.5(5) . . . . ?
C25 Os1 C20 C19 114.8(5) . . . . ?
Cl1 Os1 C20 C19 20.4(4) . . . . ?
C25 C20 C21 C22 -1.7(5) . . . . ?
C19 C20 C21 C22 177.7(3) . . . . ?
Os1 C20 C21 C22 52.3(3) . . . . ?
C25 C20 C21 Os1 -53.9(3) . . . . ?
C19 C20 C21 Os1 125.4(3) . . . . ?
O1 Os1 C21 C20 117.9(3) . . . . ?
N1 Os1 C21 C20 -138.7(2) . . . . ?
C22 Os1 C21 C20 133.8(3) . . . . ?
C23 Os1 C21 C20 105.2(2) . . . . ?
C24 Os1 C21 C20 66.7(2) . . . . ?
C25 Os1 C21 C20 30.2(2) . . . . ?
Cl1 Os1 C21 C20 -52.7(2) . . . . ?
O1 Os1 C21 C22 -15.9(4) . . . . ?
N1 Os1 C21 C22 87.5(2) . . . . ?
C23 Os1 C21 C22 -28.6(2) . . . . ?
C24 Os1 C21 C22 -67.1(2) . . . . ?
C25 Os1 C21 C22 -103.7(2) . . . . ?
C20 Os1 C21 C22 -133.8(3) . . . . ?
Cl1 Os1 C21 C22 173.51(17) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
Os1 C21 C22 C23 53.4(3) . . . . ?
C20 C21 C22 Os1 -53.3(3) . . . . ?
O1 Os1 C22 C23 40.0(2) . . . . ?
N1 Os1 C22 C23 129.7(2) . . . . ?
C24 Os1 C22 C23 -31.3(2) . . . . ?
C21 Os1 C22 C23 -133.4(3) . . . . ?
C25 Os1 C22 C23 -67.9(2) . . . . ?
C20 Os1 C22 C23 -105.3(2) . . . . ?
Cl1 Os1 C22 C23 -147.2(2) . . . . ?
O1 Os1 C22 C21 173.40(18) . . . . ?
N1 Os1 C22 C21 -96.8(2) . . . . ?
C23 Os1 C22 C21 133.4(3) . . . . ?
C24 Os1 C22 C21 102.1(2) . . . . ?
C25 Os1 C22 C21 65.5(2) . . . . ?
C20 Os1 C22 C21 28.1(2) . . . . ?
Cl1 Os1 C22 C21 -13.8(4) . . . . ?
C21 C22 C23 C24 1.7(5) . . . . ?
Os1 C22 C23 C24 55.3(3) . . . . ?
C21 C22 C23 C26 -177.2(3) . . . . ?
Os1 C22 C23 C26 -123.6(3) . . . . ?
C21 C22 C23 Os1 -53.6(3) . . . . ?
O1 Os1 C23 C22 -146.6(2) . . . . ?
N1 Os1 C23 C22 -59.4(2) . . . . ?
C24 Os1 C23 C22 129.4(3) . . . . ?
C21 Os1 C23 C22 28.8(2) . . . . ?
C25 Os1 C23 C22 101.8(2) . . . . ?
C20 Os1 C23 C22 65.2(2) . . . . ?
Cl1 Os1 C23 C22 140.5(2) . . . . ?
O1 Os1 C23 C24 83.9(2) . . . . ?
N1 Os1 C23 C24 171.16(19) . . . . ?
C22 Os1 C23 C24 -129.4(3) . . . . ?
C21 Os1 C23 C24 -100.6(2) . . . . ?
C25 Os1 C23 C24 -27.7(2) . . . . ?
C20 Os1 C23 C24 -64.2(2) . . . . ?
Cl1 Os1 C23 C24 11.1(4) . . . . ?
O1 Os1 C23 C26 -28.6(3) . . . . ?
N1 Os1 C23 C26 58.6(3) . . . . ?
C22 Os1 C23 C26 118.1(4) . . . . ?
C24 Os1 C23 C26 -112.5(4) . . . . ?
C21 Os1 C23 C26 146.9(3) . . . . ?
C25 Os1 C23 C26 -140.2(3) . . . . ?
C20 Os1 C23 C26 -176.7(3) . . . . ?
Cl1 Os1 C23 C26 -101.4(4) . . . . ?
C22 C23 C24 C25 -2.1(5) . . . . ?
C26 C23 C24 C25 176.9(3) . . . . ?
Os1 C23 C24 C25 53.1(3) . . . . ?
C22 C23 C24 Os1 -55.2(3) . . . . ?
C26 C23 C24 Os1 123.8(3) . . . . ?
O1 Os1 C24 C25 130.9(2) . . . . ?
N1 Os1 C24 C25 -153.0(3) . . . . ?
C22 Os1 C24 C25 -103.4(2) . . . . ?
C23 Os1 C24 C25 -134.2(3) . . . . ?
C21 Os1 C24 C25 -65.4(2) . . . . ?
C20 Os1 C24 C25 -28.3(2) . . . . ?
Cl1 Os1 C24 C25 50.4(2) . . . . ?
O1 Os1 C24 C23 -94.8(2) . . . . ?
N1 Os1 C24 C23 -18.7(4) . . . . ?
C22 Os1 C24 C23 30.8(2) . . . . ?
C21 Os1 C24 C23 68.8(2) . . . . ?
C25 Os1 C24 C23 134.2(3) . . . . ?
C20 Os1 C24 C23 106.0(2) . . . . ?
Cl1 Os1 C24 C23 -175.37(17) . . . . ?
C23 C24 C25 C20 0.6(5) . . . . ?
Os1 C24 C25 C20 52.9(3) . . . . ?
C23 C24 C25 Os1 -52.3(3) . . . . ?
C21 C20 C25 C24 1.3(5) . . . . ?
C19 C20 C25 C24 -178.1(3) . . . . ?
Os1 C20 C25 C24 -52.5(3) . . . . ?
C21 C20 C25 Os1 53.7(3) . . . . ?
C19 C20 C25 Os1 -125.6(3) . . . . ?
O1 Os1 C25 C24 -53.4(2) . . . . ?
N1 Os1 C25 C24 141.8(3) . . . . ?
C22 Os1 C25 C24 66.3(2) . . . . ?
C23 Os1 C25 C24 28.6(2) . . . . ?
C21 Os1 C25 C24 104.0(2) . . . . ?
C20 Os1 C25 C24 134.0(3) . . . . ?
Cl1 Os1 C25 C24 -138.3(2) . . . . ?
O1 Os1 C25 C20 172.5(2) . . . . ?
N1 Os1 C25 C20 7.8(5) . . . . ?
C22 Os1 C25 C20 -67.7(2) . . . . ?
C23 Os1 C25 C20 -105.4(2) . . . . ?
C24 Os1 C25 C20 -134.0(3) . . . . ?
C21 Os1 C25 C20 -30.0(2) . . . . ?
Cl1 Os1 C25 C20 87.7(2) . . . . ?
C22 C23 C26 C28 28.9(5) . . . . ?
C24 C23 C26 C28 -150.0(3) . . . . ?
Os1 C23 C26 C28 -62.1(4) . . . . ?
C22 C23 C26 C27 -96.1(4) . . . . ?
C24 C23 C26 C27 85.0(4) . . . . ?
Os1 C23 C26 C27 172.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.55
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.131
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/diethylether'
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1005352'
_audit_update_record             
;
2015-06-24 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
'(η6-p-cymene)(N-(2-((5-chloro-2-hydroxyphenyl)methylimino)ethyl)-7-chloroquinolin-4-amine) chlororuthenium(II)'
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C28 H28 Cl3 N3 O1 Ru1'
_chemical_formula_weight         630
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2

_cell_length_a                   9.3205(14)
_cell_length_b                   15.822(5)
_cell_length_c                   18.804(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.675(18)
_cell_angle_gamma                90
_cell_volume                     2694.3(12)

loop_
_jana_cell_twin_matrix_id
_jana_cell_twin_volume_fraction
_jana_cell_twin_matrix_1_1
_jana_cell_twin_matrix_1_2
_jana_cell_twin_matrix_1_3
_jana_cell_twin_matrix_2_1
_jana_cell_twin_matrix_2_2
_jana_cell_twin_matrix_2_3
_jana_cell_twin_matrix_3_1
_jana_cell_twin_matrix_3_2
_jana_cell_twin_matrix_3_3
? ? ? ? ? ? ? ? ? ? ?
_cell_formula_units_Z            4

_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      3.0175
_cell_measurement_theta_max      28.7875
_cell_measurement_temperature    293
_cell_special_details            ?

_exptl_crystal_density_diffrn    1.5527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1280

_exptl_absorpt_coefficient_mu    0.904
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.1152
_exptl_crystal_size_mid          0.0830
_exptl_crystal_size_min          0.0579
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            Red
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(de Meulenaner, J. & Tompa, H. 1965)'
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_T_max  0.966

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            29607
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         28.85
_diffrn_reflns_theta_full        27.63
_diffrn_measured_fraction_theta_max 0.91
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_sigmaI/netI    ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          x-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          ?

_reflns_number_total             6414
_reflns_number_gt                3412
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_gt          0.0647
_refine_ls_R_factor_all          0.1136
_refine_ls_wR_factor_ref         0.0886
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_goodness_of_fit_gt    1.07
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         6414
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_number_constraints    109
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0004I²)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0163
_refine_ls_shift/su_mean         0.0013
_refine_diff_density_max         1.96
_refine_diff_density_min         -1.50
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cl 0.1484 0.1585 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Ru -1.2594 0.8363 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_mutiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.45491(3) 0.51859(2) 0.140495(18) Uani 0.03639(11) 4 1 d . . .
Cl1 Cl 1.39951(14) 0.41617(9) 0.43477(8) Uani 0.0848(6) 4 1 d . . .
Cl2 Cl 1.01906(12) 0.21145(8) 0.31241(7) Uani 0.0624(5) 4 1 d . . .
Cl3 Cl 0.70701(11) 0.56178(7) 0.14275(6) Uani 0.0513(4) 4 1 d . . .
O1 O 0.5264(3) 0.39782(16) 0.12856(14) Uani 0.0452(10) 4 1 d . . .
N1 N 1.0622(4) 0.6245(2) 0.51810(19) Uani 0.0565(15) 4 1 d . . .
N2 N 0.7593(3) 0.6284(2) 0.31235(18) Uani 0.0469(14) 4 1 d . . .
N3 N 0.5387(3) 0.50469(19) 0.25447(16) Uani 0.0360(11) 4 1 d . . .
C1 C 1.2444(5) 0.4821(3) 0.4179(3) Uani 0.0551(18) 4 1 d . . .
C2 C 1.1481(5) 0.4778(3) 0.3494(2) Uani 0.0563(18) 4 1 d . . .
C3 C 1.0232(5) 0.5256(3) 0.3359(2) Uani 0.0491(16) 4 1 d . . .
C4 C 0.9881(4) 0.5772(2) 0.3901(2) Uani 0.0389(15) 4 1 d . . .
C5 C 1.0873(5) 0.5798(3) 0.4598(2) Uani 0.0455(16) 4 1 d . . .
C6 C 1.2181(5) 0.5318(3) 0.4720(2) Uani 0.0539(18) 4 1 d . . .
C7 C 0.9340(5) 0.6631(3) 0.5065(2) Uani 0.0568(19) 4 1 d . . .
C8 C 0.8263(5) 0.6642(2) 0.4404(2) Uani 0.0489(17) 4 1 d . . .
C9 C 0.8525(5) 0.6244(2) 0.3802(2) Uani 0.0406(15) 4 1 d . . .
C10 C 0.6048(4) 0.6491(3) 0.2976(2) Uani 0.0485(17) 4 1 d . . .
C11 C 0.5118(4) 0.5711(2) 0.3044(2) Uani 0.0415(15) 4 1 d . . .
C12 C 0.6312(4) 0.4468(2) 0.2838(2) Uani 0.0407(15) 4 1 d . . .
C13 C 0.6886(4) 0.3784(2) 0.2477(2) Uani 0.0349(14) 4 1 d . . .
C14 C 0.8068(4) 0.3323(2) 0.2906(2) Uani 0.0389(15) 4 1 d . . .
C15 C 0.8675(4) 0.2672(2) 0.2606(2) Uani 0.0422(15) 4 1 d . . .
C16 C 0.8091(4) 0.2424(3) 0.1886(2) Uani 0.0464(17) 4 1 d . . .
C17 C 0.6934(4) 0.2858(2) 0.1464(2) Uani 0.0451(16) 4 1 d . . .
C18 C 0.6319(4) 0.3572(2) 0.1732(2) Uani 0.0374(15) 4 1 d . . .
C19 C 0.4407(5) 0.7210(3) 0.0827(3) Uani 0.076(2) 4 1 d . . .
C20 C 0.3649(4) 0.6378(3) 0.0867(3) Uani 0.0490(17) 4 1 d . . .
C21 C 0.3630(4) 0.5753(3) 0.0328(2) Uani 0.0481(17) 4 1 d . . .
C22 C 0.2962(4) 0.4972(3) 0.0375(2) Uani 0.0425(15) 4 1 d . . .
C23 C 0.2288(4) 0.4773(3) 0.0960(2) Uani 0.0394(14) 4 1 d . . .
C24 C 0.2299(4) 0.5401(3) 0.1488(2) Uani 0.0427(16) 4 1 d . . .
C25 C 0.2971(4) 0.6201(3) 0.1437(2) Uani 0.0485(17) 4 1 d . . .
C26 C 0.1657(4) 0.3899(3) 0.0992(2) Uani 0.0515(18) 4 1 d . . .
C27 C 0.0130(5) 0.3856(3) 0.0491(3) Uani 0.094(3) 4 1 d . . .
C28 C 0.1659(6) 0.3603(3) 0.1757(3) Uani 0.077(2) 4 1 d . . .
H1c2 H 1.169064 0.441612 0.312179 Uiso 0.0676 4 1 d . . .
H1c3 H 0.957627 0.524094 0.2881 Uiso 0.0589 4 1 d . . .
H1c6 H 1.288166 0.53431 0.518515 Uiso 0.0647 4 1 d . . .
H1c7 H 0.912064 0.693192 0.547013 Uiso 0.0682 4 1 d . . .
H1c8 H 0.734307 0.692906 0.437369 Uiso 0.0586 4 1 d . . .
H1c11 H 0.538118 0.550563 0.353838 Uiso 0.0499 4 1 d . . .
H2c11 H 0.409052 0.586048 0.292102 Uiso 0.0499 4 1 d . . .
H1c12 H 0.666162 0.449328 0.336042 Uiso 0.0489 4 1 d . . .
H1c14 H 0.844724 0.346753 0.341131 Uiso 0.0467 4 1 d . . .
H1c16 H 0.850062 0.194713 0.168735 Uiso 0.0557 4 1 d . . .
H1c17 H 0.652665 0.267393 0.097107 Uiso 0.0541 4 1 d . . .
H1c19 H 0.52461 0.712388 0.062205 Uiso 0.0908 4 1 d . . .
H2c19 H 0.373102 0.759385 0.052348 Uiso 0.0908 4 1 d . . .
H3c19 H 0.472732 0.744271 0.131004 Uiso 0.0908 4 1 d . . .
H1c21 H 0.40802 0.586585 -0.007144 Uiso 0.0577 4 1 d . . .
H1c22 H 0.295547 0.455711 0.000154 Uiso 0.051 4 1 d . . .
H1c24 H 0.191(4) 0.525(2) 0.193(2) Uiso 0.0512 4 1 d . . .
H1c25 H 0.295593 0.66253 0.180013 Uiso 0.0582 4 1 d . . .
H1c26 H 0.230125 0.351196 0.08262 Uiso 0.0618 4 1 d . . .
H1c27 H -0.021974 0.328315 0.046391 Uiso 0.1124 4 1 d . . .
H2c27 H -0.052864 0.421138 0.067859 Uiso 0.1124 4 1 d . . .
H3c27 H 0.016956 0.404496 0.001049 Uiso 0.1124 4 1 d . . .
H1c28 H 0.137075 0.30197 0.174226 Uiso 0.0921 4 1 d . . .
H2c28 H 0.263254 0.366497 0.206612 Uiso 0.0921 4 1 d . . .
H3c28 H 0.097535 0.393686 0.194745 Uiso 0.0921 4 1 d . . .
H1n2 H 0.796281 0.617537 0.274978 Uiso 0.0563 4 1 d . . .
H1c10 H 0.57356 0.672031 0.249169 Uiso 0.0581 4 1 d . . .
H2c10 H 0.589218 0.691653 0.331446 Uiso 0.0581 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 Cl3 . . 2.4378(13) ?
Ru1 O1 . . 2.053(3) ?
Ru1 N3 . . 2.112(3) ?
Ru1 C20 . . 2.210(4) ?
Ru1 C21 . . 2.195(4) ?
Ru1 C22 . . 2.168(4) ?
Ru1 C23 . . 2.176(3) ?
Ru1 C24 . . 2.167(4) ?
Ru1 C25 . . 2.189(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl3 Ru1 O1 . . . 85.77(8) ?
Cl3 Ru1 N3 . . . 83.55(9) ?
Cl3 Ru1 C20 . . . 91.65(12) ?
Cl3 Ru1 C21 . . . 93.77(11) ?
Cl3 Ru1 C22 . . . 120.70(11) ?
Cl3 Ru1 C23 . . . 158.88(11) ?
Cl3 Ru1 C24 . . . 154.21(12) ?
Cl3 Ru1 C25 . . . 116.43(11) ?
O1 Ru1 N3 . . . 87.83(11) ?
O1 Ru1 C20 . . . 147.37(15) ?
O1 Ru1 C21 . . . 110.22(14) ?
O1 Ru1 C22 . . . 85.86(12) ?
O1 Ru1 C23 . . . 89.34(13) ?
O1 Ru1 C24 . . . 119.90(14) ?
O1 Ru1 C25 . . . 157.46(13) ?
N3 Ru1 C20 . . . 124.24(15) ?
N3 Ru1 C21 . . . 161.56(14) ?
N3 Ru1 C22 . . . 154.30(14) ?
N3 Ru1 C23 . . . 116.82(14) ?
N3 Ru1 C24 . . . 94.31(14) ?
N3 Ru1 C25 . . . 97.97(14) ?
C20 Ru1 C21 . . . 37.42(17) ?
C20 Ru1 C22 . . . 67.62(15) ?
C20 Ru1 C23 . . . 81.48(15) ?
C20 Ru1 C24 . . . 68.28(17) ?
C20 Ru1 C25 . . . 36.97(18) ?
C21 Ru1 C22 . . . 37.31(15) ?
C21 Ru1 C23 . . . 68.71(15) ?
C21 Ru1 C24 . . . 80.18(16) ?
C21 Ru1 C25 . . . 66.85(16) ?
C22 Ru1 C23 . . . 38.32(15) ?
C22 Ru1 C24 . . . 67.75(16) ?
C22 Ru1 C25 . . . 79.50(15) ?
C23 Ru1 C24 . . . 37.69(16) ?
C23 Ru1 C25 . . . 68.57(15) ?
C24 Ru1 C25 . . . 38.24(16) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/petroleum ether'
####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1408709'
_audit_update_record             
;
2015-09-02 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            'Cymene chloroquinoline ruthenium'
_chemical_formula_moiety         'C28 H29 Cl2 N3 O1 Ru1'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C28 H29 Cl2 N3 O1 Ru1'
_chemical_formula_weight         595.6
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4

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

_cell_length_a                   8.9756(16)
_cell_length_b                   15.207(3)
_cell_length_c                   18.917(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.018(2)
_cell_angle_gamma                90
_cell_volume                     2515.7(8)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    9904
_cell_measurement_theta_min      2.329
_cell_measurement_theta_max      27.079
_cell_measurement_temperature    100(2)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.5725
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216

_exptl_absorpt_coefficient_mu    0.863
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.172
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'dark orange-red'
_shelx_estimated_absorpt_T_min   0.730
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.87
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA
_exptl_special_details           
;
 A crystal obtained by slow evaporation of a methylene
 chloride/hexane solution was cleaved from a long spar and
 mounted on a 200 micron MiTeGen MicroMount in Paratone-N oil, and
 then cooled with an Oxford Cryosystems series 700 low-temperature
 device.
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            29412
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.736
_diffrn_reflns_theta_max         27.091
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000

loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray


_diffrn_radiation_source         'X-ray tube'

_diffrn_measurement_device       ?

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
The structure allows for two different stackings that is manifest in the
presence of two different positions for each of the two independent molecules
in the structure. The structure was refined allowing for a split model where
the sum of the occupancies of the two different positions for each molecule
was set to unity. The two major positions refined independently to 95.3% and 95.5% respectively providing compelling evidence for the model.
Since the minor components contribute little to the over-all scattering from the
crystal, the major and the minor components of each molecule were linked to be
identical entities, i.e. the minor component was generated as a sold rotation
and translation of the major component.
The refinement was carried out using the software JANA2006, and the two
information files .m40 and .m50 are given below
#=======================================================================
#  M40 file
#=======================================================================
    0    2    0    1
   64    2
   64    2
 0.321079 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000                                          00
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
Mol1      0 1               Ru1
Ru1       6  2     1.000000-0.090840 0.469210 0.347240
 0.010310 0.009906 0.007671-0.001970 0.000526 0.000521      0000111111
Cl1       3  2     1.000000 0.173907 0.424161 0.351155
 0.012831 0.020654 0.012182 0.000741 0.002031 0.001415      0111111111
Cl2       3  2     1.000000 0.847404 0.593492 0.639925
 0.017741 0.027886 0.033649-0.007174 0.005227-0.005481      0111111111
O1        5  2     1.000000-0.014939 0.595157 0.338362
 0.015524 0.010802 0.009997-0.005339-0.001287 0.001106      0111111111
N1        4  2     1.000000-0.012204 0.480332 0.460133
 0.013567 0.013632 0.009618 0.001236 0.003357 0.003012      0111111111
N2        4  2     1.000000 0.212109 0.348555 0.517123
 0.012446 0.017875 0.012949-0.000112 0.001667 0.001475      0111111111
N3        4  2     1.000000 0.490869 0.382201 0.727305
 0.018898 0.016920 0.013329 0.005691 0.002803 0.003861      0111111111
C1        1  2     1.000000 0.088640 0.638427 0.385760
 0.010991 0.009434 0.012265 0.000971 0.002205-0.003021      0111111111
C2        1  2     1.000000 0.147563 0.716554 0.362180
 0.017214 0.014633 0.010813 0.000353 0.003588 0.000163      0111111111
C3        1  2     1.000000 0.258666 0.764618 0.408462
 0.018198 0.014218 0.021795-0.001913 0.007910-0.001804      0111111111
C4        1  2     1.000000 0.316263 0.737901 0.481118
 0.013238 0.013110 0.019254-0.001888-0.000556-0.007502      0111111111
C5        1  2     1.000000 0.254335 0.664026 0.505410
 0.015012 0.015398 0.008349 0.006574 0.000145 0.000922      0111111111
C6        1  2     1.000000 0.141519 0.613431 0.459649
 0.011745 0.007740 0.013165 0.001869 0.003819-0.001017      0111111111
C7        1  2     1.000000 0.080774 0.539675 0.491707
 0.011650 0.011758 0.008004-0.000706 0.000417-0.001459      0111111111
C8        1  2     1.000000-0.046378 0.409552 0.507919
 0.017175 0.010989 0.012505-0.004470-0.000782 0.004672      0111111111
C9        1  2     1.000000 0.049734 0.328182 0.500611
 0.015402 0.014262 0.012581-0.004583-0.001368 0.001890      0111111111
C10       1  2     1.000000 0.296240 0.362703 0.585931
 0.015639 0.008568 0.013457 0.004442 0.003392-0.000747      0111111111
C11       1  2     1.000000 0.259832 0.327920 0.647175
 0.017454 0.011282 0.017691 0.000305 0.005764 0.005255      0111111111
C12       1  2     1.000000 0.361698 0.338154 0.714549
 0.021504 0.015391 0.015041 0.004339 0.003588 0.003609      0111111111
C13       1  2     1.000000 0.524548 0.423656 0.668707
 0.018927 0.009871 0.011964 0.005655 0.002961-0.001755      0111111111
C14       1  2     1.000000 0.655394 0.477722 0.681507
 0.012275 0.018632 0.015135 0.002578-0.000651-0.004363      0111111111
C15       1  2     1.000000 0.692410 0.521780 0.624662
 0.013925 0.015691 0.023835 0.000650 0.005069-0.004325      0111111111
C16       1  2     1.000000 0.605505 0.514200 0.553804
 0.020535 0.018179 0.022955 0.001681 0.007894 0.005915      0111111111
C17       1  2     1.000000 0.476844 0.462346 0.539883
 0.017758 0.019886 0.013156 0.000907 0.003830 0.002219      0111111111
C18       1  2     1.000000 0.433139 0.415682 0.596858
 0.009173 0.012352 0.015572 0.002096 0.000890 0.000522      0111111111
C19       1  2     1.000000-0.094480 0.262466 0.285168
 0.024158 0.015696 0.029508-0.000901 0.009294-0.006009      0111111111
C20       1  2     1.000000-0.178945 0.346868 0.290005
 0.012749 0.013218 0.017913-0.003746-0.001066-0.002781      0111111111
C21       1  2     1.000000-0.256158 0.361790 0.346134
 0.012510 0.012109 0.012766-0.004570 0.000207 0.001607      0111111111
C22       1  2     1.000000-0.325150 0.444201 0.353364
 0.011289 0.017551 0.008597-0.004103 0.000730-0.003006      0111111111
C23       1  2     1.000000-0.323672 0.513370 0.302906
 0.008757 0.012159 0.011650-0.002310-0.000516 0.000337      0111111111
C24       1  2     1.000000-0.251860 0.495497 0.243962
 0.011726 0.016478 0.011211-0.005517-0.003112 0.002839      0111111111
C25       1  2     1.000000-0.180949 0.414429 0.237863
 0.012093 0.020443 0.013734-0.005002 0.000846-0.004931      0111111111
C26       1  2     1.000000-0.387760 0.603802 0.308641
 0.013651 0.011068 0.017424-0.001830 0.001070 0.000713      0111111111
C27       1  2     1.000000-0.541161 0.613755 0.253908
 0.023032 0.022318 0.034353 0.004829-0.012913-0.003362      0111111111
C28       1  2     1.000000-0.406217 0.626741 0.384514
 0.025711 0.017773 0.021596 0.001010 0.006949 0.001031      0111111111
H1c2      2  1     1.000000 0.109731 0.736453 0.313263
 0.016982 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c3      2  1     1.000000 0.297642 0.817178 0.391053
 0.021038 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c4      2  1     1.000000 0.396281 0.770354 0.512615
 0.019041 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c5      2  1     1.000000 0.289383 0.646590 0.555161
 0.015976 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c7      2  1     1.000000 0.114221 0.534227 0.543418
 0.012906 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c8      2  1     1.000000-0.156314 0.394344 0.493597
 0.017051 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c8      2  1     1.000000-0.021394 0.430031 0.558905
 0.017051 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c9      2  1     1.000000 0.029630 0.281626 0.533843
 0.017756 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c9      2  1     1.000000 0.018823 0.304856 0.450584
 0.017756 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c11     2  1     1.000000 0.165292 0.296897 0.643657
 0.018228 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c12     2  1     1.000000 0.334500 0.310266 0.755399
 0.020875 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c14     2  1     1.000000 0.718007 0.483623 0.729612
 0.019127 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c16     2  1     1.000000 0.635478 0.545073 0.514967
 0.024099 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c17     2  1     1.000000 0.416169 0.457687 0.491272
 0.020254 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c19     2  1     1.000000 0.011241 0.275910 0.281187
 0.027128 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c19     2  1     1.000000-0.091578 0.226866 0.329274
 0.027128 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H3c19     2  1     1.000000-0.147501 0.229060 0.241859
 0.027128 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c21     2  1     1.000000-0.262070 0.315505 0.379904
 0.015456 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c22     2  1     1.000000-0.373763 0.453484 0.393053
 0.015261 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c24     2  1     1.000000-0.252281 0.539941 0.207878
 0.016847 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c25     2  1     1.000000-0.133207 0.404497 0.197971
 0.018899 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c26     2  1     1.000000-0.311994 0.645771 0.297405
 0.017319 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c27     2  1     1.000000-0.577190 0.675243 0.254319
 0.035560 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c27     2  1     1.000000-0.528084 0.598736 0.204743
 0.035560 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H3c27     2  1     1.000000-0.617308 0.573714 0.267303
 0.035560 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c28     2  1     1.000000-0.435892 0.689304 0.385954
 0.025724 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c28     2  1     1.000000-0.486566 0.589148 0.397043
 0.025724 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H3c28     2  1     1.000000-0.308199 0.616693 0.419899
 0.025724 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1n2      2  1     1.000000 0.260774 0.352110 0.479302
 0.017534 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
pos#1     1  0     0.953356
    0.000    0.000    0.000 0.000041-0.005610 0.000029      1000111
pos#2     1  0     0.046644
   -1.707   -0.614    2.908-0.782491 0.003268 0.171582      0000000
Mol2      0 1               Ru2
Ru2       6  2     1.000000 0.984130 0.520680 1.068870
 0.010446 0.011842 0.007732-0.001715 0.000979-0.000177      0000111111
Cl3       3  2     1.000000 0.719858 0.568895 1.061565
 0.014243 0.022629 0.011065 0.002288 0.002498 0.000453      0111111111
Cl4       3  2     1.000000 0.038715 0.427508 0.763365
 0.019219 0.023718 0.027597-0.002640 0.005112-0.003263      0111111111
N4        4  2     1.000000 0.911110 0.508498 0.955768
 0.013064 0.011804 0.010521 0.000960 0.002892 0.000619      0111111111
N5        4  2     1.000000 0.699881 0.646600 0.898495
 0.016654 0.017826 0.011377 0.002591 0.002239 0.001166      0111111111
N6        4  2     1.000000 0.405400 0.644344 0.689478
 0.018685 0.021680 0.012320 0.003283 0.001629 0.004859      0111111111
C29       1  2     1.000000 0.797758 0.354163 1.030439
 0.011234 0.013897 0.014502 0.000259 0.003634-0.003162      0111111111
C30       1  2     1.000000 0.726994 0.279885 1.053730
 0.016421 0.014712 0.016190-0.001297 0.004798 0.000365      0111111111
C31       1  2     1.000000 0.610727 0.235143 1.007383
 0.013067 0.013298 0.022833-0.001711 0.008197-0.001014      0111111111
C32       1  2     1.000000 0.563129 0.259262 0.934618
 0.011943 0.017300 0.020935-0.002202 0.001523-0.007117      0111111111
C33       1  2     1.000000 0.634715 0.328691 0.909369
 0.016256 0.015306 0.014960-0.000741 0.000456-0.002109      0111111111
C34       1  2     1.000000 0.749541 0.377439 0.955934
 0.012018 0.011788 0.012983 0.000577 0.000600-0.000774      0111111111
C35       1  2     1.000000 0.816975 0.448651 0.923729
 0.013395 0.017592 0.008410 0.004087-0.000335 0.000723      0111111111
C36       1  2     1.000000 0.950834 0.577497 0.908458
 0.015721 0.016455 0.011945 0.000263 0.005601 0.003685      0111111111
C37       1  2     1.000000 0.863316 0.662160 0.914937
 0.015244 0.015656 0.017647-0.001422 0.001779 0.001790      0111111111
C38       1  2     1.000000 0.609046 0.643288 0.829729
 0.014299 0.013831 0.014271 0.006721 0.002960-0.001254      0111111111
C39       1  2     1.000000 0.643082 0.687201 0.770827
 0.018861 0.015985 0.016743 0.003155 0.006419 0.001636      0111111111
C40       1  2     1.000000 0.536849 0.686192 0.703769
 0.022270 0.020281 0.015141 0.004675 0.009735 0.008814      0111111111
C41       1  2     1.000000 0.373215 0.596203 0.745563
 0.013704 0.013445 0.011986 0.005969 0.000916-0.000534      0111111111
C42       1  2     1.000000 0.237500 0.545813 0.730597
 0.015740 0.017679 0.013644 0.007038 0.000130-0.002942      0111111111
C43       1  2     1.000000 0.201106 0.494576 0.783097
 0.015754 0.013511 0.020102 0.001343 0.002066-0.001318      0111111111
C44       1  2     1.000000 0.294637 0.490343 0.853604
 0.021834 0.015570 0.015076 0.001606 0.007138 0.002011      0111111111
C45       1  2     1.000000 0.426054 0.538952 0.869395
 0.019640 0.017122 0.011561 0.005006 0.001253 0.000295      0111111111
C46       1  2     1.000000 0.470119 0.593591 0.816664
 0.016003 0.009664 0.009817 0.006508 0.001537-0.000079      0111111111
C47       1  2     1.000000 0.991665 0.725438 1.137944
 0.029767 0.017780 0.021674-0.000381 0.005614-0.005262      0111111111
C48       1  2     1.000000 1.072308 0.641122 1.129614
 0.012053 0.018155 0.014414-0.004318 0.000205-0.005682      0111111111
C49       1  2     1.000000 1.076736 0.570808 1.180114
 0.013600 0.020760 0.008834-0.004025 0.000901-0.006586      0111111111
C50       1  2     1.000000 1.148241 0.491784 1.170662
 0.010921 0.015856 0.006271-0.005453-0.002729-0.000126      0111111111
C51       1  2     1.000000 1.218368 0.477547 1.110353
 0.009563 0.015994 0.012592-0.001807-0.001309-0.003206      0111111111
C52       1  2     1.000000 1.216962 0.547886 1.062488
 0.010412 0.018082 0.013437 0.000029 0.003732 0.002383      0111111111
C53       1  2     1.000000 1.145966 0.629235 1.072090
 0.014549 0.013389 0.015238-0.004181 0.002129 0.000445      0111111111
C54       1  2     1.000000 1.285281 0.388472 1.101081
 0.015516 0.012340 0.013153-0.002830-0.000619 0.001724      0111111111
C55       1  2     1.000000 1.447827 0.384032 1.148675
 0.017483 0.022777 0.020462 0.004277-0.002490-0.001572      0111111111
C56       1  2     1.000000 1.282561 0.365837 1.022004
 0.023034 0.018917 0.018708 0.001326 0.001544-0.005770      0111111111
O2        5  2     1.000000 0.902934 0.395431 1.077660
 0.016248 0.014561 0.008975-0.003770-0.001559 0.001393      0111111111
H1n5      2  1     1.000000 0.653859 0.638377 0.936806
 0.018517 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c30     2  1     1.000000 0.760555 0.260071 1.102935
 0.018716 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c31     2  1     1.000000 0.561879 0.186661 1.025538
 0.018891 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c32     2  1     1.000000 0.481978 0.228016 0.902769
 0.020485 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c33     2  1     1.000000 0.605686 0.344173 0.858934
 0.019190 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c35     2  1     1.000000 0.788433 0.452217 0.871759
 0.016289 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c36     2  1     1.000000 0.925388 0.557020 0.857473
 0.017177 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c36     2  1     1.000000 1.062111 0.589191 0.922422
 0.017177 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c37     2  1     1.000000 0.896151 0.685711 0.964815
 0.019784 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c37     2  1     1.000000 0.887659 0.706766 0.881119
 0.019784 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c39     2  1     1.000000 0.738343 0.717936 0.775947
 0.020179 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c40     2  1     1.000000 0.562632 0.719052 0.664866
 0.022028 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c42     2  1     1.000000 0.170792 0.547777 0.683194
 0.019429 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c44     2  1     1.000000 0.266559 0.453923 0.889970
 0.020426 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c45     2  1     1.000000 0.490262 0.536109 0.917356
 0.019759 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c47     2  1     1.000000 0.900072 0.712793 1.157184
 0.027722 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c47     2  1     1.000000 1.061437 0.764581 1.172017
 0.027722 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H3c47     2  1     1.000000 0.960192 0.754663 1.090136
 0.027722 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c49     2  1     1.000000 1.030226 0.578054 1.220741
 0.017586 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c50     2  1     1.000000 1.150790 0.445481 1.205409
 0.014105 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c52     2  1     1.000000 1.264965 0.541058 1.022311
 0.016574 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c53     2  1     1.000000 1.148339 0.676668 1.038874
 0.017503 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c54     2  1     1.000000 1.220107 0.343400 1.116882
 0.017134 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c55     2  1     1.000000 1.484748 0.322518 1.151140
 0.025573 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c55     2  1     1.000000 1.516488 0.421690 1.127465
 0.025573 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H3c55     2  1     1.000000 1.447175 0.405023 1.198143
 0.025573 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H1c56     2  1     1.000000 1.307775 0.302872 1.018297
 0.024863 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H2c56     2  1     1.000000 1.179392 0.377654 0.991639
 0.024863 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
H3c56     2  1     1.000000 1.358756 0.402336 1.004903
 0.024863 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
pos#1     1  0     0.955114
    0.000    0.000    0.000 0.000026-0.005594 0.000058      1000111
pos#2     1  0     0.044886
    1.737    0.559   -3.663-0.784439 0.007936 0.171390      0000000
#=======================================================================
#  M50 file
#=======================================================================
Version Jana2006
title
cell 8.9756 15.207 18.917 90 103.018 90
esdcell 0.0016 0.003 0.003 0 0.002 0
spgroup P21 4 22
lattice P
symmetry x y z
symmetry -x y+1/2 -z
unitsnumb 4
chemform C28 H29 Cl2 N3 O Ru
formtab -62
atom C atradius 0.77 color 128073041
atom H atradius 0.46 color 255204204
atom Cl atradius 0.99 color 49252002
atom N atradius 0.74 color 176185230
atom O atradius 0.74 color 254003000
atom Ru atradius 1.34 color 207183173
roundmethod 1
end
*******************************************************************************
contour
  plane Plane#1
  pntplane 1 c51
  pntplane 1 c52
  pntplane 1 c98
  dltplane 0.1
  scpplane 12 12 4
  shfplane 6 6 2
  drawatom C98 Default 2
  drawatom C51 Default 2
  drawatom C53 Default 2
  drawatom C49 Default 2
  drawatom C56 Default 2
  endplane
  plane Plane#2
    pntplane 1 ru1b
    pntplane 1 o1b
    pntplane 1 n1b
    dltplane 0.1
    scpplane 10 10 0
    shfplane 5 5 0
    drawatom C51 Default 2
    drawatom C52 Default 2
    drawatom C50 Default 2
    drawatom C49 Default 2
    drawatom C48 Default 2
    drawatom C47 Default 2
    drawatom C53 Default 2
    drawatom C56 Default 2
    drawatom Ru1b Default 2
    drawatom O1b Default 2
    drawatom N1b Default 2
    drawatom C4a#t-1,0,0 Default 2
    drawatom C3a#t-1,0,0 Default 2
    drawatom C2a#t-1,0,0 Default 2
    drawatom C5a#t-1,0,0 Default 2
    drawatom C1a#t-1,0,0 Default 2
  endplane
end contour
dist
end dist
fourier
  maptype 6
end fourier
refine
  cycles 100 fsquare 1 unstab 0.015 damp 0.1
  equation : aimol[Mol1#2]=1-aimol[Mol1#1]
  equation : aimol[Mol2#2]=1-aimol[Mol2#1]
  !fixed all *
  keep hydro triang N5 2 1 C38 C37 0.92 H1n5
  keep ADP riding N5 1.2 H1n5
  keep hydro triang C2 2 1 C3 C1 0.96 H1c2
  keep ADP riding C2 1.2 H1c2
  keep hydro triang C3 2 1 C2 C4 0.96 H1c3
  keep ADP riding C3 1.2 H1c3
  keep hydro triang C4 2 1 C5 C3 0.96 H1c4
  keep ADP riding C4 1.2 H1c4
  keep hydro triang C5 2 1 C4 C6 0.96 H1c5
  keep ADP riding C5 1.2 H1c5
  keep hydro triang C7 2 1 N1 C6 0.96 H1c7
  keep ADP riding C7 1.2 H1c7
  keep hydro tetrahed C8 2 2 N1 C9 0.99 H1c8 H2c8
  keep ADP riding C8 1.2 H1c8 H2c8
  keep hydro tetrahed C9 2 2 N2 C8 0.99 H1c9 H2c9
  keep ADP riding C9 1.2 H1c9 H2c9
  keep hydro triang C11 2 1 C10 C12 0.96 H1c11
  keep ADP riding C11 1.2 H1c11
  keep hydro triang C12 2 1 N3 C11 0.96 H1c12
  keep ADP riding C12 1.2 H1c12
  keep hydro triang C14 2 1 C15 C13 0.96 H1c14
  keep ADP riding C14 1.2 H1c14
  keep hydro triang C16 2 1 C17 C15 0.96 H1c16
  keep ADP riding C16 1.2 H1c16
  keep hydro triang C17 2 1 C16 C18 0.96 H1c17
  keep ADP riding C17 1.2 H1c17
  keep hydro tetrahed C19 1 3 C20 0.99 H1c19 H2c19 H3c19
  keep ADP riding C19 1.2 H1c19 H2c19 H3c19
  keep hydro triang C21 2 1 C20 C22 0.96 H1c21
  keep ADP riding C21 1.2 H1c21
  keep hydro triang C22 2 1 C21 C23 0.96 H1c22
  keep ADP riding C22 1.2 H1c22
  keep hydro triang C24 2 1 C25 C23 0.96 H1c24
  keep ADP riding C24 1.2 H1c24
  keep hydro triang C25 2 1 C24 C20 0.96 H1c25
  keep ADP riding C25 1.2 H1c25
  keep hydro tetrahed C26 3 1 C23 C28 C27 0.99 H1c26
  keep ADP riding C26 1.2 H1c26
  keep hydro tetrahed C27 1 3 C26 0.99 H1c27 H2c27 H3c27
  keep ADP riding C27 1.2 H1c27 H2c27 H3c27
  keep hydro tetrahed C28 1 3 C26 0.99 H1c28 H2c28 H3c28
  keep ADP riding C28 1.2 H1c28 H2c28 H3c28
  keep hydro triang C30 2 1 C31 C29 0.96 H1c30
  keep ADP riding C30 1.2 H1c30
  keep hydro triang C31 2 1 C30 C32 0.96 H1c31
  keep ADP riding C31 1.2 H1c31
  keep hydro triang C32 2 1 C33 C31 0.96 H1c32
  keep ADP riding C32 1.2 H1c32
  keep hydro triang C33 2 1 C32 C34 0.96 H1c33
  keep ADP riding C33 1.2 H1c33
  keep hydro triang C35 2 1 N4 C34 0.96 H1c35
  keep ADP riding C35 1.2 H1c35
  keep hydro tetrahed C36 2 2 N4 C37 0.99 H1c36 H2c36
  keep ADP riding C36 1.2 H1c36 H2c36
  keep hydro tetrahed C37 2 2 N5 C36 0.99 H1c37 H2c37
  keep ADP riding C37 1.2 H1c37 H2c37
  keep hydro triang C39 2 1 C38 C40 0.96 H1c39
  keep ADP riding C39 1.2 H1c39
  keep hydro triang C40 2 1 N6 C39 0.96 H1c40
  keep ADP riding C40 1.2 H1c40
  keep hydro triang C42 2 1 C43 C41 0.96 H1c42
  keep ADP riding C42 1.2 H1c42
  keep hydro triang C44 2 1 C45 C43 0.96 H1c44
  keep ADP riding C44 1.2 H1c44
  keep hydro triang C45 2 1 C44 C46 0.96 H1c45
  keep ADP riding C45 1.2 H1c45
  keep hydro tetrahed C47 1 3 C48 0.99 H1c47 H2c47 H3c47
  keep ADP riding C47 1.2 H1c47 H2c47 H3c47
  keep hydro triang C49 2 1 C50 C48 0.96 H1c49
  keep ADP riding C49 1.2 H1c49
  keep hydro triang C50 2 1 C49 C51 0.96 H1c50
  keep ADP riding C50 1.2 H1c50
  keep hydro triang C52 2 1 C51 C53 0.96 H1c52
  keep ADP riding C52 1.2 H1c52
  keep hydro triang C53 2 1 C48 C52 0.96 H1c53
  keep ADP riding C53 1.2 H1c53
  keep hydro tetrahed C54 3 1 C51 C56 C55 0.99 H1c54
  keep ADP riding C54 1.2 H1c54
  keep hydro tetrahed C55 1 3 C54 0.99 H1c55 H2c55 H3c55
  keep ADP riding C55 1.2 H1c55 H2c55 H3c55
  keep hydro tetrahed C56 1 3 C54 0.99 H1c56 H2c56 H3c56
  keep ADP riding C56 1.2 H1c56 H2c56 H3c56
  keep hydro triang N2 2 1 C10 C9 0.92 H1n2
  keep ADP riding N2 1.2 H1n2
end refine
;
_reflns_number_total             11009
_reflns_number_gt                10197
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_gt          0.0652
_refine_ls_R_factor_all          0.0312
_refine_ls_wR_factor_ref         0.0670
_refine_ls_goodness_of_fit_ref   1.20
_refine_ls_goodness_of_fit_gt    1.22
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         11009
_refine_ls_number_parameters     633
_refine_ls_number_restraints     0
_refine_ls_number_constraints    235
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(I)+0.0009I²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0468
_refine_ls_shift/su_mean         0.0007
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;  5254 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Cl 0.1484 0.1585 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Ru -1.2594 0.8363 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       'Bruker Instrument Service v2013.10.0.0'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
#=======================================================================
#  Molecule 1 major position (95.3%)
#=======================================================================
#=======================================================================
#  Molecule 1 minor position (4.7%)
#=======================================================================
#=======================================================================
#  Molecule 2 major position (95.5%)
#=======================================================================
#=======================================================================
#  Molecule 2 minor position (4.5%)
#=======================================================================
Ru1a Ru -0.09080(3) 0.4636(2) 0.347269(12) Uani 0.00953(7) 2 0.9534(5) d . . .
Cl1a Cl 0.17395(10) 0.4186(2) 0.35118(4) Uani 0.0153(2) 2 0.9534(5) d . . .
Cl2a Cl 0.84745(10) 0.5879(2) 0.63995(5) Uani 0.0265(3) 2 0.9534(5) d . . .
O1a O -0.0149(2) 0.5895(3) 0.33839(11) Uani 0.0128(7) 2 0.9534(5) d . . .
N1a N -0.0122(3) 0.4747(3) 0.46016(13) Uani 0.0122(8) 2 0.9534(5) d . . .
N2a N 0.2122(3) 0.3429(3) 0.51715(14) Uani 0.0146(9) 2 0.9534(5) d . . .
N3a N 0.4909(3) 0.3766(3) 0.72733(14) Uani 0.0165(8) 2 0.9534(5) d . . .
C1a C 0.0887(3) 0.6328(3) 0.38579(17) Uani 0.0110(9) 2 0.9534(5) d . . .
C2a C 0.1476(4) 0.7109(3) 0.36221(17) Uani 0.0142(10) 2 0.9534(5) d . . .
C3a C 0.2587(4) 0.7590(3) 0.40849(18) Uani 0.0175(10) 2 0.9534(5) d . . .
C4a C 0.3163(4) 0.7323(3) 0.48115(18) Uani 0.0159(10) 2 0.9534(5) d . . .
C5a C 0.2544(3) 0.6584(3) 0.50544(17) Uani 0.0133(10) 2 0.9534(5) d . . .
C6a C 0.1416(3) 0.6078(3) 0.45968(16) Uani 0.0107(9) 2 0.9534(5) d . . .
C7a C 0.0808(3) 0.5341(3) 0.49174(16) Uani 0.0108(10) 2 0.9534(5) d . . .
C8a C -0.0463(4) 0.4039(3) 0.50795(17) Uani 0.0142(10) 2 0.9534(5) d . . .
C9a C 0.0498(3) 0.3226(3) 0.50064(17) Uani 0.0148(10) 2 0.9534(5) d . . .
C10a C 0.2963(4) 0.3571(3) 0.58596(17) Uani 0.0125(10) 2 0.9534(5) d . . .
C11a C 0.2599(4) 0.3223(3) 0.64720(17) Uani 0.0152(10) 2 0.9534(5) d . . .
C12a C 0.3617(4) 0.3325(3) 0.71458(18) Uani 0.0174(10) 2 0.9534(5) d . . .
C13a C 0.5246(4) 0.4180(3) 0.66874(16) Uani 0.0137(9) 2 0.9534(5) d . . .
C14a C 0.6554(3) 0.4721(3) 0.68154(16) Uani 0.0159(9) 2 0.9534(5) d . . .
C15a C 0.6925(3) 0.5162(3) 0.62469(17) Uani 0.0177(10) 2 0.9534(5) d . . .
C16a C 0.6055(4) 0.5086(3) 0.55383(18) Uani 0.0201(10) 2 0.9534(5) d . . .
C17a C 0.4769(4) 0.4567(3) 0.53991(16) Uani 0.0169(10) 2 0.9534(5) d . . .
C18a C 0.4332(3) 0.4101(3) 0.59689(17) Uani 0.0127(9) 2 0.9534(5) d . . .
C19a C -0.0944(4) 0.2569(3) 0.2852(2) Uani 0.0226(12) 2 0.9534(5) d . . .
C20a C -0.1789(4) 0.3413(3) 0.29003(17) Uani 0.0153(10) 2 0.9534(5) d . . .
C21a C -0.2561(3) 0.3562(3) 0.34616(17) Uani 0.0129(10) 2 0.9534(5) d . . .
C22a C -0.3251(4) 0.4386(3) 0.35339(17) Uani 0.0127(10) 2 0.9534(5) d . . .
C23a C -0.3236(3) 0.5078(3) 0.30294(16) Uani 0.0113(9) 2 0.9534(5) d . . .
C24a C -0.2518(3) 0.4899(3) 0.24399(17) Uani 0.0140(10) 2 0.9534(5) d . . .
C25a C -0.1809(4) 0.4088(3) 0.23789(17) Uani 0.0157(10) 2 0.9534(5) d . . .
C26a C -0.3877(4) 0.5982(3) 0.30867(17) Uani 0.0144(10) 2 0.9534(5) d . . .
C27a C -0.5411(4) 0.6081(3) 0.2539(2) Uani 0.0296(13) 2 0.9534(5) d . . .
C28a C -0.4062(4) 0.6211(3) 0.38454(18) Uani 0.0214(11) 2 0.9534(5) d . . .
H1c2a H 0.109772 0.730843 0.313292 Uiso 0.017 2 0.9534(5) d . . .
H1c3a H 0.297683 0.811568 0.391082 Uiso 0.021 2 0.9534(5) d . . .
H1c4a H 0.396322 0.764744 0.512644 Uiso 0.019 2 0.9534(5) d . . .
H1c5a H 0.289424 0.64098 0.55519 Uiso 0.016 2 0.9534(5) d . . .
H1c7a H 0.114262 0.528617 0.543447 Uiso 0.0129 2 0.9534(5) d . . .
H1c8a H -0.156273 0.388734 0.493626 Uiso 0.0171 2 0.9534(5) d . . .
H2c8a H -0.021353 0.424421 0.558934 Uiso 0.0171 2 0.9534(5) d . . .
H1c9a H 0.029671 0.276016 0.533872 Uiso 0.0178 2 0.9534(5) d . . .
H2c9a H 0.018864 0.299246 0.450613 Uiso 0.0178 2 0.9534(5) d . . .
H1c11a H 0.165333 0.291287 0.643686 Uiso 0.0182 2 0.9534(5) d . . .
H1c12a H 0.334541 0.304656 0.755428 Uiso 0.0209 2 0.9534(5) d . . .
H1c14a H 0.718048 0.478013 0.729641 Uiso 0.0191 2 0.9534(5) d . . .
H1c16a H 0.635519 0.539463 0.514996 Uiso 0.0241 2 0.9534(5) d . . .
H1c17a H 0.41621 0.452077 0.491301 Uiso 0.0203 2 0.9534(5) d . . .
H1c19a H 0.011282 0.2703 0.281216 Uiso 0.0271 2 0.9534(5) d . . .
H2c19a H -0.091537 0.221256 0.329303 Uiso 0.0271 2 0.9534(5) d . . .
H3c19a H -0.14746 0.22345 0.241888 Uiso 0.0271 2 0.9534(5) d . . .
H1c21a H -0.262029 0.309895 0.379933 Uiso 0.0155 2 0.9534(5) d . . .
H1c22a H -0.373722 0.447874 0.393082 Uiso 0.0153 2 0.9534(5) d . . .
H1c24a H -0.25224 0.534331 0.207907 Uiso 0.0168 2 0.9534(5) d . . .
H1c25a H -0.133166 0.398887 0.198 Uiso 0.0189 2 0.9534(5) d . . .
H1c26a H -0.311953 0.640161 0.297434 Uiso 0.0173 2 0.9534(5) d . . .
H1c27a H -0.577149 0.669633 0.254348 Uiso 0.0356 2 0.9534(5) d . . .
H2c27a H -0.528043 0.593126 0.204772 Uiso 0.0356 2 0.9534(5) d . . .
H3c27a H -0.617267 0.568104 0.267332 Uiso 0.0356 2 0.9534(5) d . . .
H1c28a H -0.435851 0.683694 0.385983 Uiso 0.0257 2 0.9534(5) d . . .
H2c28a H -0.486525 0.583538 0.397072 Uiso 0.0257 2 0.9534(5) d . . .
H3c28a H -0.308158 0.611083 0.419928 Uiso 0.0257 2 0.9534(5) d . . .
H1n2a H 0.260815 0.3465 0.479331 Uiso 0.0175 2 0.9534(5) d . . .
Ru1b Ru -0.873331 0.472478 0.518822 Uani 0.00953(7) 2 0.0466(5) d . . .
Cl1b Cl -0.61129(9) 0.42265(6) 0.52222(4) Uani 0.0153(2) 2 0.0466(5) d . . .
Cl2b Cl 0.06759(10) 0.56462(6) 0.82049(5) Uani 0.0265(3) 2 0.0466(5) d . . .
O1b O -0.7883(2) 0.59734(14) 0.51565(11) Uani 0.0128(7) 2 0.0466(5) d . . .
N1b N -0.7968(3) 0.47625(19) 0.63216(13) Uani 0.0122(8) 2 0.0466(5) d . . .
N2b N -0.5827(3) 0.33775(18) 0.68459(14) Uani 0.0146(9) 2 0.0466(5) d . . .
N3b N -0.3066(3) 0.35535(18) 0.89683(14) Uani 0.0165(8) 2 0.0466(5) d . . .
C1b C -0.6828(3) 0.6362(2) 0.56521(16) Uani 0.0110(9) 2 0.0466(5) d . . .
C2b C -0.6177(4) 0.7144(2) 0.54530(17) Uani 0.0142(10) 2 0.0466(5) d . . .
C3b C -0.5043(4) 0.7580(2) 0.59400(18) Uani 0.0175(10) 2 0.0466(5) d . . .
C4b C -0.4504(4) 0.7265(2) 0.66556(17) Uani 0.0159(10) 2 0.0466(5) d . . .
C5b C -0.5182(3) 0.6526(2) 0.68634(17) Uani 0.0133(10) 2 0.0466(5) d . . .
C6b C -0.6335(3) 0.6064(2) 0.63805(16) Uani 0.0107(9) 2 0.0466(5) d . . .
C7b C -0.7003(3) 0.53219(19) 0.66658(16) Uani 0.0108(10) 2 0.0466(5) d . . .
C8b C -0.8372(4) 0.4037(2) 0.67662(17) Uani 0.0142(10) 2 0.0466(5) d . . .
C9b C -0.7463(3) 0.3211(2) 0.66644(17) Uani 0.0148(10) 2 0.0466(5) d . . .
C10b C -0.4992(4) 0.34676(19) 0.75416(17) Uani 0.0125(10) 2 0.0466(5) d . . .
C11b C -0.5398(4) 0.3095(2) 0.81353(17) Uani 0.0152(10) 2 0.0466(5) d . . .
C12b C -0.4388(4) 0.3143(2) 0.88160(18) Uani 0.0174(10) 2 0.0466(5) d . . .
C13b C -0.2685(4) 0.3992(2) 0.84036(16) Uani 0.0137(9) 2 0.0466(5) d . . .
C14b C -0.1339(3) 0.4502(2) 0.85606(16) Uani 0.0159(9) 2 0.0466(5) d . . .
C15b C -0.0923(3) 0.4966(2) 0.80147(17) Uani 0.0177(10) 2 0.0466(5) d . . .
C16b C -0.1780(4) 0.4943(2) 0.73011(17) Uani 0.0201(10) 2 0.0466(5) d . . .
C17b C -0.3101(4) 0.4455(2) 0.71340(16) Uani 0.0169(10) 2 0.0466(5) d . . .
C18b C -0.3587(3) 0.3967(2) 0.76798(17) Uani 0.0127(9) 2 0.0466(5) d . . .
C19b C -0.8897(4) 0.2694(2) 0.4483(2) Uani 0.0226(12) 2 0.0466(5) d . . .
C20b C -0.9686(4) 0.3549(2) 0.45623(17) Uani 0.0153(10) 2 0.0466(5) d . . .
C21b C -1.0464(3) 0.3682(2) 0.51236(17) Uani 0.0129(10) 2 0.0466(5) d . . .
C22b C -1.1100(4) 0.4513(2) 0.52265(16) Uani 0.0127(10) 2 0.0466(5) d . . .
C23b C -1.1024(3) 0.5230(2) 0.47529(15) Uani 0.0113(9) 2 0.0466(5) d . . .
C24b C -1.0301(3) 0.5070(2) 0.41620(17) Uani 0.0140(10) 2 0.0466(5) d . . .
C25b C -0.9645(4) 0.4251(2) 0.40710(17) Uani 0.0157(10) 2 0.0466(5) d . . .
C26b C -1.1605(4) 0.6141(2) 0.48445(16) Uani 0.0144(10) 2 0.0466(5) d . . .
C27b C -1.3120(4) 0.6296(2) 0.4295(2) Uani 0.0296(13) 2 0.0466(5) d . . .
C28b C -1.1794(4) 0.6333(2) 0.56090(18) Uani 0.0214(11) 2 0.0466(5) d . . .
H1c2b H -0.652924 0.737528 0.497207 Uiso 0.017 2 0.0466(5) d . . .
H1c3b H -0.461115 0.810709 0.579059 Uiso 0.021 2 0.0466(5) d . . .
H1c4b H -0.368768 0.755822 0.698712 Uiso 0.019 2 0.0466(5) d . . .
H1c5b H -0.485595 0.631906 0.735357 Uiso 0.016 2 0.0466(5) d . . .
H1c7b H -0.668583 0.523434 0.718042 Uiso 0.0129 2 0.0466(5) d . . .
H1c8b H -0.948027 0.391174 0.661144 Uiso 0.0171 2 0.0466(5) d . . .
H2c8b H -0.812105 0.420985 0.7284 Uiso 0.0171 2 0.0466(5) d . . .
H1c9b H -0.770605 0.273259 0.697489 Uiso 0.0178 2 0.0466(5) d . . .
H2c9b H -0.777604 0.301029 0.615464 Uiso 0.0178 2 0.0466(5) d . . .
H1c11b H -0.636542 0.280328 0.80823 Uiso 0.0182 2 0.0466(5) d . . .
H1c12b H -0.46905 0.284808 0.920988 Uiso 0.0209 2 0.0466(5) d . . .
H1c14b H -0.072075 0.452485 0.904557 Uiso 0.0191 2 0.0466(5) d . . .
H1c16b H -0.144785 0.526598 0.692874 Uiso 0.0241 2 0.0466(5) d . . .
H1c17b H -0.369957 0.444467 0.664467 Uiso 0.0203 2 0.0466(5) d . . .
H1c19b H -0.782694 0.281198 0.445463 Uiso 0.0271 2 0.0466(5) d . . .
H2c19b H -0.890399 0.23151 0.490777 Uiso 0.0271 2 0.0466(5) d . . .
H3c19b H -0.943952 0.239292 0.403496 Uiso 0.0271 2 0.0466(5) d . . .
H1c21b H -1.05643 0.320325 0.544034 Uiso 0.0155 2 0.0466(5) d . . .
H1c22b H -1.159125 0.459337 0.562325 Uiso 0.0153 2 0.0466(5) d . . .
H1c24b H -1.026472 0.553274 0.382111 Uiso 0.0168 2 0.0466(5) d . . .
H1c25b H -0.916292 0.416491 0.367194 Uiso 0.0189 2 0.0466(5) d . . .
H1c26b H -1.081349 0.655252 0.475414 Uiso 0.0173 2 0.0466(5) d . . .
H1c27b H -1.343877 0.691608 0.432342 Uiso 0.0356 2 0.0466(5) d . . .
H2c27b H -1.298659 0.616983 0.380009 Uiso 0.0356 2 0.0466(5) d . . .
H3c27b H -1.391462 0.590273 0.440817 Uiso 0.0356 2 0.0466(5) d . . .
H1c28b H -1.204832 0.69622 0.5648 Uiso 0.0257 2 0.0466(5) d . . .
H2c28b H -1.262848 0.596542 0.57139 Uiso 0.0257 2 0.0466(5) d . . .
H3c28b H -1.082827 0.619698 0.596242 Uiso 0.0257 2 0.0466(5) d . . .
H1n2b H -0.532663 0.342434 0.647313 Uiso 0.0175 2 0.0466(5) d . . .
Ru2a Ru 0.98416(3) 0.5151(2) 1.068928(12) Uani 0.01018(7) 2 0.9551(5) d . . .
Cl3a Cl 0.71988(10) 0.5633(2) 1.06162(4) Uani 0.0160(2) 2 0.9551(5) d . . .
Cl4a Cl 0.03874(11) 0.4219(2) 0.76342(5) Uani 0.0235(3) 2 0.9551(5) d . . .
N4a N 0.9111(3) 0.5029(3) 0.95583(13) Uani 0.0118(8) 2 0.9551(5) d . . .
N5a N 0.6999(3) 0.6410(3) 0.89855(15) Uani 0.0154(9) 2 0.9551(5) d . . .
N6a N 0.4054(3) 0.6387(3) 0.68954(14) Uani 0.0179(9) 2 0.9551(5) d . . .
C29a C 0.7978(4) 0.3486(3) 1.03050(17) Uani 0.0131(10) 2 0.9551(5) d . . .
C30a C 0.7270(4) 0.2743(3) 1.05379(18) Uani 0.0156(10) 2 0.9551(5) d . . .
C31a C 0.6108(4) 0.2295(3) 1.00744(17) Uani 0.0157(10) 2 0.9551(5) d . . .
C32a C 0.5632(4) 0.2537(3) 0.93468(18) Uani 0.0171(10) 2 0.9551(5) d . . .
C33a C 0.6347(4) 0.3231(3) 0.90943(18) Uani 0.0160(10) 2 0.9551(5) d . . .
C34a C 0.7496(4) 0.3718(3) 0.95599(17) Uani 0.0126(10) 2 0.9551(5) d . . .
C35a C 0.8170(4) 0.4431(3) 0.92379(17) Uani 0.0136(10) 2 0.9551(5) d . . .
C36a C 0.9509(4) 0.5719(3) 0.90852(17) Uani 0.0143(10) 2 0.9551(5) d . . .
C37a C 0.8633(4) 0.6566(3) 0.91500(18) Uani 0.0165(10) 2 0.9551(5) d . . .
C38a C 0.6091(4) 0.6377(3) 0.82979(17) Uani 0.0142(10) 2 0.9551(5) d . . .
C39a C 0.6431(4) 0.6816(3) 0.77088(17) Uani 0.0168(10) 2 0.9551(5) d . . .
C40a C 0.5369(4) 0.6806(3) 0.70383(18) Uani 0.0184(11) 2 0.9551(5) d . . .
C41a C 0.3732(4) 0.5906(3) 0.74562(17) Uani 0.0134(9) 2 0.9551(5) d . . .
C42a C 0.2375(4) 0.5402(3) 0.73066(17) Uani 0.0162(10) 2 0.9551(5) d . . .
C43a C 0.2011(4) 0.4890(3) 0.78316(18) Uani 0.0168(10) 2 0.9551(5) d . . .
C44a C 0.2947(4) 0.4847(3) 0.85366(17) Uani 0.0170(10) 2 0.9551(5) d . . .
C45a C 0.4261(4) 0.5334(3) 0.86945(18) Uani 0.0165(10) 2 0.9551(5) d . . .
C46a C 0.4701(4) 0.5880(3) 0.81672(16) Uani 0.0120(9) 2 0.9551(5) d . . .
C47a C 0.9917(4) 0.7198(3) 1.13800(19) Uani 0.0231(12) 2 0.9551(5) d . . .
C48a C 1.0723(4) 0.6355(3) 1.12967(17) Uani 0.0153(10) 2 0.9551(5) d . . .
C49a C 1.0768(4) 0.5652(3) 1.18017(17) Uani 0.0147(10) 2 0.9551(5) d . . .
C50a C 1.1483(3) 0.4862(3) 1.17072(16) Uani 0.0118(9) 2 0.9551(5) d . . .
C51a C 1.2184(3) 0.4720(3) 1.11041(16) Uani 0.0133(9) 2 0.9551(5) d . . .
C52a C 1.2170(4) 0.5423(3) 1.06255(18) Uani 0.0138(10) 2 0.9551(5) d . . .
C53a C 1.1460(4) 0.6236(3) 1.07215(17) Uani 0.0146(10) 2 0.9551(5) d . . .
C54a C 1.2853(4) 0.3829(3) 1.10114(16) Uani 0.0143(10) 2 0.9551(5) d . . .
C55a C 1.4479(4) 0.3784(3) 1.14873(19) Uani 0.0213(11) 2 0.9551(5) d . . .
C56a C 1.2826(4) 0.3602(3) 1.02206(18) Uani 0.0207(11) 2 0.9551(5) d . . .
O2a O 0.9030(2) 0.3898(3) 1.07772(11) Uani 0.0140(7) 2 0.9551(5) d . . .
H1n5a H 0.653885 0.632783 0.936864 Uiso 0.0185 2 0.9551(5) d . . .
H1c30a H 0.760581 0.254477 1.102993 Uiso 0.0187 2 0.9551(5) d . . .
H1c31a H 0.561905 0.181067 1.025596 Uiso 0.0189 2 0.9551(5) d . . .
H1c32a H 0.482004 0.222422 0.902827 Uiso 0.0205 2 0.9551(5) d . . .
H1c33a H 0.605712 0.338579 0.858992 Uiso 0.0192 2 0.9551(5) d . . .
H1c35a H 0.788459 0.446623 0.871817 Uiso 0.0163 2 0.9551(5) d . . .
H1c36a H 0.925414 0.551426 0.857531 Uiso 0.0172 2 0.9551(5) d . . .
H2c36a H 1.062137 0.583597 0.92248 Uiso 0.0172 2 0.9551(5) d . . .
H1c37a H 0.896177 0.680117 0.964873 Uiso 0.0198 2 0.9551(5) d . . .
H2c37a H 0.887685 0.701172 0.881177 Uiso 0.0198 2 0.9551(5) d . . .
H1c39a H 0.738369 0.712342 0.776005 Uiso 0.0202 2 0.9551(5) d . . .
H1c40a H 0.562658 0.713458 0.664924 Uiso 0.022 2 0.9551(5) d . . .
H1c42a H 0.170818 0.542183 0.683252 Uiso 0.0194 2 0.9551(5) d . . .
H1c44a H 0.266585 0.448329 0.890028 Uiso 0.0204 2 0.9551(5) d . . .
H1c45a H 0.490288 0.530515 0.917414 Uiso 0.0198 2 0.9551(5) d . . .
H1c47a H 0.900098 0.707199 1.157242 Uiso 0.0277 2 0.9551(5) d . . .
H2c47a H 1.061463 0.758987 1.172075 Uiso 0.0277 2 0.9551(5) d . . .
H3c47a H 0.960218 0.749069 1.090194 Uiso 0.0277 2 0.9551(5) d . . .
H1c49a H 1.030252 0.57246 1.220799 Uiso 0.0176 2 0.9551(5) d . . .
H1c50a H 1.150816 0.439887 1.205467 Uiso 0.0141 2 0.9551(5) d . . .
H1c52a H 1.264991 0.535464 1.022369 Uiso 0.0166 2 0.9551(5) d . . .
H1c53a H 1.148365 0.671074 1.038932 Uiso 0.0175 2 0.9551(5) d . . .
H1c54a H 1.220133 0.337806 1.11694 Uiso 0.0171 2 0.9551(5) d . . .
H1c55a H 1.484774 0.316924 1.151198 Uiso 0.0256 2 0.9551(5) d . . .
H2c55a H 1.516514 0.416096 1.127523 Uiso 0.0256 2 0.9551(5) d . . .
H3c55a H 1.447201 0.399429 1.198201 Uiso 0.0256 2 0.9551(5) d . . .
H1c56a H 1.307801 0.297278 1.018355 Uiso 0.0249 2 0.9551(5) d . . .
H2c56a H 1.179418 0.37206 0.991697 Uiso 0.0249 2 0.9551(5) d . . .
H3c56a H 1.358782 0.396742 1.004961 Uiso 0.0249 2 0.9551(5) d . . .
Ru2b Ru 0.199691 0.528616 1.24026 Uani 0.01018(7) 2 0.0449(5) d . . .
Cl3b Cl -0.06770(9) 0.57148(6) 1.23167(4) Uani 0.0160(2) 2 0.0449(5) d . . .
Cl4b Cl -0.74089(10) 0.39761(6) 0.94411(5) Uani 0.0235(3) 2 0.0449(5) d . . .
N4b N 0.1260(3) 0.50732(17) 1.12813(13) Uani 0.0118(8) 2 0.0449(5) d . . .
N5b N -0.0963(3) 0.63733(18) 1.06457(15) Uani 0.0154(9) 2 0.0449(5) d . . .
N6b N -0.3932(3) 0.61534(18) 0.85704(14) Uani 0.0179(9) 2 0.0449(5) d . . .
C29b C 0.0261(4) 0.3565(2) 1.21149(17) Uani 0.0131(10) 2 0.0449(5) d . . .
C30b C -0.0384(4) 0.2828(2) 1.23903(18) Uani 0.0156(10) 2 0.0449(5) d . . .
C31b C -0.1516(3) 0.2329(2) 1.19559(17) Uani 0.0157(10) 2 0.0449(5) d . . .
C32b C -0.2021(4) 0.2510(2) 1.12177(18) Uani 0.0171(10) 2 0.0449(5) d . . .
C33b C -0.1365(4) 0.3198(2) 1.09251(18) Uani 0.0160(10) 2 0.0449(5) d . . .
C34b C -0.0250(4) 0.3737(2) 1.13597(17) Uani 0.0126(10) 2 0.0449(5) d . . .
C35b C 0.0362(3) 0.4437(2) 1.09969(17) Uani 0.0136(10) 2 0.0449(5) d . . .
C36b C 0.1595(4) 0.5736(2) 1.07698(17) Uani 0.0143(10) 2 0.0449(5) d . . .
C37b C 0.0658(4) 0.6569(2) 1.07942(18) Uani 0.0165(10) 2 0.0449(5) d . . .
C38b C -0.1877(4) 0.6276(2) 0.99640(17) Uani 0.0142(10) 2 0.0449(5) d . . .
C39b C -0.1582(4) 0.6680(2) 0.93501(17) Uani 0.0168(10) 2 0.0449(5) d . . .
C40b C -0.2651(4) 0.6604(2) 0.86850(18) Uani 0.0184(11) 2 0.0449(5) d . . .
C41b C -0.4207(4) 0.5706(2) 0.91582(17) Uani 0.0134(9) 2 0.0449(5) d . . .
C42b C -0.5523(4) 0.5169(2) 0.90415(17) Uani 0.0162(10) 2 0.0449(5) d . . .
C43b C -0.5838(4) 0.4688(2) 0.95954(18) Uani 0.0168(10) 2 0.0449(5) d . . .
C44b C -0.4891(4) 0.4711(2) 1.02983(17) Uani 0.0170(10) 2 0.0449(5) d . . .
C45b C -0.3615(4) 0.5230(2) 1.04244(18) Uani 0.0165(10) 2 0.0449(5) d . . .
C46b C -0.3227(4) 0.5747(2) 0.98661(16) Uani 0.0120(9) 2 0.0449(5) d . . .
C47b C 0.1925(4) 0.7378(2) 1.29852(19) Uani 0.0231(12) 2 0.0449(5) d . . .
C48b C 0.2793(4) 0.6545(2) 1.29425(17) Uani 0.0153(10) 2 0.0449(5) d . . .
C49b C 0.2900(4) 0.5880(2) 1.34844(17) Uani 0.0147(10) 2 0.0449(5) d . . .
C50b C 0.3672(3) 0.5098(2) 1.34281(16) Uani 0.0118(9) 2 0.0449(5) d . . .
C51b C 0.4373(3) 0.4927(2) 1.28291(16) Uani 0.0133(9) 2 0.0449(5) d . . .
C52b C 0.4297(4) 0.5595(2) 1.23134(18) Uani 0.0138(10) 2 0.0449(5) d . . .
C53b C 0.3527(4) 0.6400(2) 1.23699(17) Uani 0.0146(10) 2 0.0449(5) d . . .
C54b C 0.5108(4) 0.4044(2) 1.27801(16) Uani 0.0143(10) 2 0.0449(5) d . . .
C55b C 0.6740(4) 0.4061(2) 1.32508(19) Uani 0.0213(11) 2 0.0449(5) d . . .
C56b C 0.5085(4) 0.3763(2) 1.20013(18) Uani 0.0207(11) 2 0.0449(5) d . . .
O2b O 0.1285(2) 0.40284(14) 1.25604(11) Uani 0.0140(7) 2 0.0449(5) d . . .
H1n5b H -0.140925 0.630961 1.103539 Uiso 0.0185 2 0.0449(5) d . . .
H1c30b H -0.002557 0.267023 1.28913 Uiso 0.0187 2 0.0449(5) d . . .
H1c31b H -0.196271 0.184884 1.216533 Uiso 0.0189 2 0.0449(5) d . . .
H1c32b H -0.281154 0.216202 1.091944 Uiso 0.0205 2 0.0449(5) d . . .
H1c33b H -0.167486 0.331243 1.041391 Uiso 0.0192 2 0.0449(5) d . . .
H1c35b H 0.006611 0.443173 1.047655 Uiso 0.0163 2 0.0449(5) d . . .
H1c36b H 0.13485 0.549172 1.027192 Uiso 0.0172 2 0.0449(5) d . . .
H2c36b H 0.269768 0.588206 1.089806 Uiso 0.0172 2 0.0449(5) d . . .
H1c37b H 0.097494 0.68445 1.127907 Uiso 0.0198 2 0.0449(5) d . . .
H2c37b H 0.086031 0.699503 1.043128 Uiso 0.0198 2 0.0449(5) d . . .
H1c39b H -0.065453 0.70069 0.938059 Uiso 0.0202 2 0.0449(5) d . . .
H1c40b H -0.242579 0.690966 0.827736 Uiso 0.022 2 0.0449(5) d . . .
H1c42b H -0.619792 0.514382 0.856956 Uiso 0.0194 2 0.0449(5) d . . .
H1c44b H -0.513656 0.436799 1.068259 Uiso 0.0204 2 0.0449(5) d . . .
H1c45b H -0.296479 0.524677 1.090254 Uiso 0.0198 2 0.0449(5) d . . .
H1c47b H 0.102451 0.724858 1.318862 Uiso 0.0277 2 0.0449(5) d . . .
H2c47b H 0.259607 0.780429 1.330201 Uiso 0.0277 2 0.0449(5) d . . .
H3c47b H 0.158072 0.763054 1.24931 Uiso 0.0277 2 0.0449(5) d . . .
H1c49b H 0.243702 0.597189 1.388913 Uiso 0.0176 2 0.0449(5) d . . .
H1c50b H 0.373935 0.466045 1.379994 Uiso 0.0141 2 0.0449(5) d . . .
H1c52b H 0.477414 0.550742 1.191285 Uiso 0.0166 2 0.0449(5) d . . .
H1c53b H 0.350894 0.685071 1.201257 Uiso 0.0175 2 0.0449(5) d . . .
H1c54b H 0.449509 0.35933 1.296503 Uiso 0.0171 2 0.0449(5) d . . .
H1c55b H 0.715593 0.345608 1.33061 Uiso 0.0256 2 0.0449(5) d . . .
H2c55b H 0.73919 0.443458 1.301553 Uiso 0.0256 2 0.0449(5) d . . .
H3c55b H 0.672511 0.430488 1.373451 Uiso 0.0256 2 0.0449(5) d . . .
H1c56b H 0.53846 0.313644 1.199622 Uiso 0.0249 2 0.0449(5) d . . .
H2c56b H 0.404213 0.384095 1.169627 Uiso 0.0249 2 0.0449(5) d . . .
H3c56b H 0.581389 0.412842 1.18074 Uiso 0.0249 2 0.0449(5) d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM, hexane'
####################################################################### 
# 
# 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_ee_164_p286_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1408710'
_audit_update_record             
;
2015-06-24 deposited with the CCDC.
2015-09-16 downloaded from the CCDC.
;

_audit_creation_method           'APEX2 v2014.11-0'
_chemical_name_systematic        
'(η6-p-cymene)(N-(2-((5-iodo-2-hydroxyphenyl)methylimino)ethyl)-7-chloroquinolin-4-amine) chlororuthenium(II)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H28 Cl2 I N3 O Ru'
_chemical_formula_sum            'C28 H28 Cl2 I N3 O Ru'
_chemical_formula_weight         721.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   6.5071(11)
_cell_length_b                   18.214(3)
_cell_length_c                   22.628(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.422(2)
_cell_angle_gamma                90
_cell_volume                     2681.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9887
_cell_measurement_theta_min      2.411
_cell_measurement_theta_max      27.196

_exptl_crystal_description       'irregular plate'
_exptl_crystal_colour            'clear dark orange-red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.628
_exptl_crystal_size_mid          0.383
_exptl_crystal_size_min          0.072
_exptl_absorpt_coefficient_mu    1.963
_shelx_estimated_absorpt_T_min   0.372
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_special_details           
;
 An irregularly-shaped plate was 
 mounted on a 200 micron MiTeGen MicroMount in Paratone-N oil, and 
 then cooled with an Oxford Cryosystems series 700 low-temperature 
 device. The total exposure time was 3.25 hr.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus tube'
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            31278
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.435
_diffrn_reflns_theta_max         27.262
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6003
_reflns_number_gt                5336
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v2013.10.0.0'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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. Hydrogen atom positions  
 were calculated and isotropic thermal parameters were fixed except for the
 NH hydrogen atom, which was located and then refined with an isotropic
 thermal parameter and distance restraint.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²+4.5110P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6003
_refine_ls_number_parameters     331
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0719
_refine_ls_wR_factor_gt          0.0691
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.50285(3) 0.29028(2) 0.39393(2) 0.01540(6) Uani 1 1 d . . . . .
I1 I 1.12030(3) 0.62897(2) 0.29487(2) 0.02743(7) Uani 1 1 d . . . . .
Cl1 Cl 0.71868(10) 0.26157(4) 0.30946(3) 0.01912(14) Uani 1 1 d . . . . .
Cl2 Cl 1.03841(13) 0.39091(5) 0.00358(4) 0.03367(18) Uani 1 1 d . . . . .
O1 O 0.7363(3) 0.36112(11) 0.42153(9) 0.0207(4) Uani 1 1 d . . . . .
N1 N 0.3908(3) 0.37580(12) 0.33988(10) 0.0148(4) Uani 1 1 d . . . . .
N2 N 0.3603(4) 0.32808(13) 0.21841(10) 0.0182(5) Uani 1 1 d D . . . .
H2N H 0.474(4) 0.3051(17) 0.2296(14) 0.022 Uiso 1 1 d D U . . .
N3 N 0.3884(4) 0.49547(14) 0.08986(11) 0.0257(6) Uani 1 1 d . . . . .
C1 C 0.4965(4) 0.43223(14) 0.32456(12) 0.0160(5) Uani 1 1 d . . . . .
H1 H 0.4347 0.4629 0.2952 0.019 Uiso 1 1 calc R U . . .
C2 C 0.6973(4) 0.45473(15) 0.34651(12) 0.0166(5) Uani 1 1 d . . . . .
C3 C 0.7891(4) 0.51588(15) 0.31945(13) 0.0191(6) Uani 1 1 d . . . . .
H3 H 0.7254 0.5367 0.2851 0.023 Uiso 1 1 calc R U . . .
C4 C 0.9689(4) 0.54607(16) 0.34166(13) 0.0215(6) Uani 1 1 d . . . . .
C5 C 1.0534(4) 0.51966(16) 0.39545(14) 0.0239(6) Uani 1 1 d . . . . .
H5 H 1.1710 0.5426 0.4130 0.029 Uiso 1 1 calc R U . . .
C6 C 0.9644(4) 0.46026(16) 0.42244(13) 0.0223(6) Uani 1 1 d . . . . .
H6 H 1.0195 0.4442 0.4595 0.027 Uiso 1 1 calc R U . . .
C7 C 0.7935(4) 0.42197(15) 0.39710(12) 0.0184(5) Uani 1 1 d . . . . .
C8 C 0.1869(4) 0.36969(15) 0.31027(12) 0.0173(5) Uani 1 1 d . . . . .
H8A H 0.1427 0.4186 0.2958 0.021 Uiso 1 1 calc R U . . .
H8B H 0.0853 0.3525 0.3390 0.021 Uiso 1 1 calc R U . . .
C9 C 0.1929(4) 0.31612(15) 0.25839(12) 0.0185(5) Uani 1 1 d . . . . .
H9A H 0.2036 0.2656 0.2742 0.022 Uiso 1 1 calc R U . . .
H9B H 0.0614 0.3197 0.2356 0.022 Uiso 1 1 calc R U . . .
C10 C 0.3688(4) 0.38412(15) 0.17876(12) 0.0184(5) Uani 1 1 d . . . . .
C11 C 0.2168(4) 0.43695(17) 0.17123(13) 0.0218(6) Uani 1 1 d . . . . .
H11 H 0.1001 0.4368 0.1956 0.026 Uiso 1 1 calc R U . . .
C12 C 0.2365(5) 0.49051(17) 0.12741(14) 0.0250(6) Uani 1 1 d . . . . .
H12 H 0.1313 0.5266 0.1244 0.030 Uiso 1 1 calc R U . . .
C13 C 0.5383(5) 0.44361(16) 0.09561(13) 0.0218(6) Uani 1 1 d . . . . .
C14 C 0.6973(5) 0.44431(17) 0.05383(13) 0.0247(6) Uani 1 1 d . . . . .
H14 H 0.6971 0.4803 0.0235 0.030 Uiso 1 1 calc R U . . .
C15 C 0.8504(5) 0.39336(18) 0.05729(13) 0.0243(6) Uani 1 1 d . . . . .
C16 C 0.8585(5) 0.33948(18) 0.10174(13) 0.0244(6) Uani 1 1 d . . . . .
H16 H 0.9689 0.3054 0.1039 0.029 Uiso 1 1 calc R U . . .
C17 C 0.7047(4) 0.33697(17) 0.14192(13) 0.0223(6) Uani 1 1 d . . . . .
H17 H 0.7082 0.3002 0.1717 0.027 Uiso 1 1 calc R U . . .
C18 C 0.5412(4) 0.38784(16) 0.13992(12) 0.0191(6) Uani 1 1 d . . . . .
C19 C 0.3314(6) 0.12865(18) 0.33737(15) 0.0352(8) Uani 1 1 d . . . . .
H19A H 0.3023 0.0791 0.3517 0.053 Uiso 1 1 calc R U . . .
H19B H 0.4578 0.1280 0.3147 0.053 Uiso 1 1 calc R U . . .
H19C H 0.2168 0.1455 0.3119 0.053 Uiso 1 1 calc R U . . .
C20 C 0.3576(5) 0.17968(16) 0.38887(13) 0.0242(6) Uani 1 1 d . . . . .
C21 C 0.5399(5) 0.17666(15) 0.42566(13) 0.0216(6) Uani 1 1 d . . . . .
H21 H 0.6597 0.1473 0.4121 0.026 Uiso 1 1 calc R U . . .
C22 C 0.5679(5) 0.22465(16) 0.47323(13) 0.0234(6) Uani 1 1 d . . . . .
H22 H 0.7078 0.2282 0.4923 0.028 Uiso 1 1 calc R U . . .
C23 C 0.4197(5) 0.27930(17) 0.48708(13) 0.0250(6) Uani 1 1 d . . . . .
C24 C 0.2403(5) 0.28245(17) 0.45130(14) 0.0271(7) Uani 1 1 d . . . . .
H24 H 0.1472 0.3258 0.4548 0.032 Uiso 1 1 calc R U . . .
C25 C 0.2082(5) 0.23294(18) 0.40297(14) 0.0269(7) Uani 1 1 d . . . . .
H25 H 0.0945 0.2433 0.3736 0.032 Uiso 1 1 calc R U . . .
C26 C 0.4649(5) 0.32971(18) 0.54000(14) 0.0286(7) Uani 1 1 d . . . . .
H26 H 0.6137 0.3244 0.5513 0.034 Uiso 1 1 calc R U . . .
C27 C 0.3386(6) 0.3014(2) 0.59167(16) 0.0382(8) Uani 1 1 d . . . . .
H27A H 0.3747 0.3293 0.6275 0.057 Uiso 1 1 calc R U . . .
H27B H 0.3686 0.2493 0.5983 0.057 Uiso 1 1 calc R U . . .
H27C H 0.1918 0.3075 0.5822 0.057 Uiso 1 1 calc R U . . .
C28 C 0.4238(6) 0.40944(19) 0.52772(15) 0.0356(8) Uani 1 1 d . . . . .
H28A H 0.5067 0.4256 0.4946 0.053 Uiso 1 1 calc R U . . .
H28B H 0.4602 0.4385 0.5629 0.053 Uiso 1 1 calc R U . . .
H28C H 0.2777 0.4163 0.5177 0.053 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.078(2) . ?
Ru1 N1 2.100(2) . ?
Ru1 C24 2.176(3) . ?
Ru1 C22 2.189(3) . ?
Ru1 C25 2.198(3) . ?
Ru1 C23 2.198(3) . ?
Ru1 C21 2.202(3) . ?
Ru1 C20 2.227(3) . ?
Ru1 Cl1 2.4560(7) . ?
I1 C4 2.103(3) . ?
Cl2 C15 1.746(3) . ?
O1 C7 1.297(3) . ?
N1 C1 1.289(3) . ?
N1 C8 1.476(3) . ?
N2 C10 1.361(4) . ?
N2 C9 1.449(3) . ?
N2 H2N 0.884(18) . ?
N3 C12 1.322(4) . ?
N3 C13 1.362(4) . ?
C1 C2 1.445(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.411(4) . ?
C2 C7 1.422(4) . ?
C3 C4 1.376(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(4) . ?
C5 C6 1.377(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.421(4) . ?
C6 H6 0.9500 . ?
C8 C9 1.528(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.388(4) . ?
C10 C18 1.444(4) . ?
C11 C12 1.399(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.419(4) . ?
C13 C18 1.427(4) . ?
C14 C15 1.362(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.405(4) . ?
C16 C17 1.370(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.411(4) . ?
C17 H17 0.9500 . ?
C19 C20 1.497(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.416(5) . ?
C20 C21 1.433(4) . ?
C21 C22 1.395(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.426(4) . ?
C22 H22 1.0000 . ?
C23 C24 1.405(5) . ?
C23 C26 1.532(4) . ?
C24 C25 1.429(5) . ?
C24 H24 1.0000 . ?
C25 H25 1.0000 . ?
C26 C28 1.501(5) . ?
C26 C27 1.535(5) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 N1 87.43(8) . . ?
O1 Ru1 C24 116.14(11) . . ?
N1 Ru1 C24 97.46(10) . . ?
O1 Ru1 C22 88.15(10) . . ?
N1 Ru1 C22 160.04(10) . . ?
C24 Ru1 C22 67.28(12) . . ?
O1 Ru1 C25 154.23(11) . . ?
N1 Ru1 C25 96.64(10) . . ?
C24 Ru1 C25 38.14(13) . . ?
C22 Ru1 C25 79.37(11) . . ?
O1 Ru1 C23 87.93(10) . . ?
N1 Ru1 C23 122.40(10) . . ?
C24 Ru1 C23 37.47(12) . . ?
C22 Ru1 C23 37.94(11) . . ?
C25 Ru1 C23 68.37(12) . . ?
O1 Ru1 C21 114.36(10) . . ?
N1 Ru1 C21 157.04(10) . . ?
C24 Ru1 C21 79.92(11) . . ?
C22 Ru1 C21 37.05(11) . . ?
C25 Ru1 C21 67.15(11) . . ?
C23 Ru1 C21 68.24(11) . . ?
O1 Ru1 C20 152.07(10) . . ?
N1 Ru1 C20 120.03(10) . . ?
C24 Ru1 C20 68.47(12) . . ?
C22 Ru1 C20 67.74(11) . . ?
C25 Ru1 C20 37.32(12) . . ?
C23 Ru1 C20 81.53(11) . . ?
C21 Ru1 C20 37.75(11) . . ?
O1 Ru1 Cl1 86.45(6) . . ?
N1 Ru1 Cl1 84.35(6) . . ?
C24 Ru1 Cl1 157.36(9) . . ?
C22 Ru1 Cl1 114.78(9) . . ?
C25 Ru1 Cl1 119.24(9) . . ?
C23 Ru1 Cl1 152.37(9) . . ?
C21 Ru1 Cl1 89.63(8) . . ?
C20 Ru1 Cl1 91.00(9) . . ?
C7 O1 Ru1 128.15(18) . . ?
C1 N1 C8 114.7(2) . . ?
C1 N1 Ru1 124.65(19) . . ?
C8 N1 Ru1 120.24(17) . . ?
C10 N2 C9 124.6(2) . . ?
C10 N2 H2N 120(2) . . ?
C9 N2 H2N 113(2) . . ?
C12 N3 C13 115.9(3) . . ?
N1 C1 C2 128.1(3) . . ?
N1 C1 H1 115.9 . . ?
C2 C1 H1 115.9 . . ?
C3 C2 C7 119.9(2) . . ?
C3 C2 C1 117.6(2) . . ?
C7 C2 C1 122.3(2) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 I1 120.5(2) . . ?
C5 C4 I1 120.2(2) . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 122.7(3) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
O1 C7 C6 118.5(3) . . ?
O1 C7 C2 125.2(3) . . ?
C6 C7 C2 116.3(3) . . ?
N1 C8 C9 110.9(2) . . ?
N1 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.0 . . ?
N2 C9 C8 114.7(2) . . ?
N2 C9 H9A 108.6 . . ?
C8 C9 H9A 108.6 . . ?
N2 C9 H9B 108.6 . . ?
C8 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
N2 C10 C11 124.1(3) . . ?
N2 C10 C18 118.8(3) . . ?
C11 C10 C18 117.1(3) . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
N3 C12 C11 125.9(3) . . ?
N3 C12 H12 117.1 . . ?
C11 C12 H12 117.1 . . ?
N3 C13 C14 117.6(3) . . ?
N3 C13 C18 123.9(3) . . ?
C14 C13 C18 118.5(3) . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 122.1(3) . . ?
C14 C15 Cl2 120.1(2) . . ?
C16 C15 Cl2 117.7(2) . . ?
C17 C16 C15 118.9(3) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 121.3(3) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 119.1(3) . . ?
C17 C18 C10 123.1(3) . . ?
C13 C18 C10 117.7(3) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 117.3(3) . . ?
C25 C20 C19 122.3(3) . . ?
C21 C20 C19 120.4(3) . . ?
C25 C20 Ru1 70.21(17) . . ?
C21 C20 Ru1 70.17(16) . . ?
C19 C20 Ru1 129.9(2) . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 Ru1 70.96(16) . . ?
C20 C21 Ru1 72.08(16) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
Ru1 C21 H21 118.9 . . ?
C21 C22 C23 122.1(3) . . ?
C21 C22 Ru1 71.98(16) . . ?
C23 C22 Ru1 71.40(16) . . ?
C21 C22 H22 118.3 . . ?
C23 C22 H22 118.3 . . ?
Ru1 C22 H22 118.3 . . ?
C24 C23 C22 117.3(3) . . ?
C24 C23 C26 124.5(3) . . ?
C22 C23 C26 118.2(3) . . ?
C24 C23 Ru1 70.39(17) . . ?
C22 C23 Ru1 70.66(16) . . ?
C26 C23 Ru1 130.4(2) . . ?
C23 C24 C25 121.3(3) . . ?
C23 C24 Ru1 72.14(17) . . ?
C25 C24 Ru1 71.76(17) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
Ru1 C24 H24 118.8 . . ?
C20 C25 C24 121.1(3) . . ?
C20 C25 Ru1 72.47(17) . . ?
C24 C25 Ru1 70.10(17) . . ?
C20 C25 H25 118.7 . . ?
C24 C25 H25 118.7 . . ?
Ru1 C25 H25 118.7 . . ?
C28 C26 C23 113.9(3) . . ?
C28 C26 C27 111.7(3) . . ?
C23 C26 C27 107.3(3) . . ?
C28 C26 H26 107.9 . . ?
C23 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
C8 N1 C1 C2 178.1(3) . . . . ?
Ru1 N1 C1 C2 -9.4(4) . . . . ?
N1 C1 C2 C3 175.2(3) . . . . ?
N1 C1 C2 C7 -10.9(4) . . . . ?
C7 C2 C3 C4 -1.5(4) . . . . ?
C1 C2 C3 C4 172.7(3) . . . . ?
C2 C3 C4 C5 -5.8(4) . . . . ?
C2 C3 C4 I1 172.7(2) . . . . ?
C3 C4 C5 C6 5.2(4) . . . . ?
I1 C4 C5 C6 -173.2(2) . . . . ?
C4 C5 C6 C7 2.5(5) . . . . ?
Ru1 O1 C7 C6 -177.30(19) . . . . ?
Ru1 O1 C7 C2 3.3(4) . . . . ?
C5 C6 C7 O1 171.1(3) . . . . ?
C5 C6 C7 C2 -9.4(4) . . . . ?
C3 C2 C7 O1 -171.8(3) . . . . ?
C1 C2 C7 O1 14.3(4) . . . . ?
C3 C2 C7 C6 8.7(4) . . . . ?
C1 C2 C7 C6 -165.1(3) . . . . ?
C1 N1 C8 C9 98.8(3) . . . . ?
Ru1 N1 C8 C9 -74.1(2) . . . . ?
C10 N2 C9 C8 -73.9(3) . . . . ?
N1 C8 C9 N2 -48.9(3) . . . . ?
C9 N2 C10 C11 -0.5(4) . . . . ?
C9 N2 C10 C18 -177.6(2) . . . . ?
N2 C10 C11 C12 -177.3(3) . . . . ?
C18 C10 C11 C12 -0.1(4) . . . . ?
C13 N3 C12 C11 -0.7(5) . . . . ?
C10 C11 C12 N3 1.8(5) . . . . ?
C12 N3 C13 C14 176.2(3) . . . . ?
C12 N3 C13 C18 -2.0(4) . . . . ?
N3 C13 C14 C15 -179.6(3) . . . . ?
C18 C13 C14 C15 -1.3(4) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C13 C14 C15 Cl2 176.5(2) . . . . ?
C14 C15 C16 C17 1.8(5) . . . . ?
Cl2 C15 C16 C17 -175.4(2) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
C16 C17 C18 C13 -0.9(4) . . . . ?
C16 C17 C18 C10 175.6(3) . . . . ?
N3 C13 C18 C17 -179.8(3) . . . . ?
C14 C13 C18 C17 2.0(4) . . . . ?
N3 C13 C18 C10 3.5(4) . . . . ?
C14 C13 C18 C10 -174.7(3) . . . . ?
N2 C10 C18 C17 -1.5(4) . . . . ?
C11 C10 C18 C17 -178.8(3) . . . . ?
N2 C10 C18 C13 175.1(2) . . . . ?
C11 C10 C18 C13 -2.2(4) . . . . ?
C25 C20 C21 C22 -0.2(4) . . . . ?
C19 C20 C21 C22 179.0(3) . . . . ?
Ru1 C20 C21 C22 53.6(2) . . . . ?
C25 C20 C21 Ru1 -53.8(2) . . . . ?
C19 C20 C21 Ru1 125.4(3) . . . . ?
C20 C21 C22 C23 -0.9(4) . . . . ?
Ru1 C21 C22 C23 53.2(3) . . . . ?
C20 C21 C22 Ru1 -54.1(2) . . . . ?
C21 C22 C23 C24 1.0(4) . . . . ?
Ru1 C22 C23 C24 54.5(2) . . . . ?
C21 C22 C23 C26 -179.7(3) . . . . ?
Ru1 C22 C23 C26 -126.2(3) . . . . ?
C21 C22 C23 Ru1 -53.4(3) . . . . ?
C22 C23 C24 C25 -0.1(4) . . . . ?
C26 C23 C24 C25 -179.3(3) . . . . ?
Ru1 C23 C24 C25 54.5(2) . . . . ?
C22 C23 C24 Ru1 -54.6(2) . . . . ?
C26 C23 C24 Ru1 126.2(3) . . . . ?
C21 C20 C25 C24 1.2(4) . . . . ?
C19 C20 C25 C24 -178.0(3) . . . . ?
Ru1 C20 C25 C24 -52.6(2) . . . . ?
C21 C20 C25 Ru1 53.7(2) . . . . ?
C19 C20 C25 Ru1 -125.4(3) . . . . ?
C23 C24 C25 C20 -1.0(4) . . . . ?
Ru1 C24 C25 C20 53.7(2) . . . . ?
C23 C24 C25 Ru1 -54.7(2) . . . . ?
C24 C23 C26 C28 -46.6(4) . . . . ?
C22 C23 C26 C28 134.1(3) . . . . ?
Ru1 C23 C26 C28 46.3(4) . . . . ?
C24 C23 C26 C27 77.6(4) . . . . ?
C22 C23 C26 C27 -101.6(3) . . . . ?
Ru1 C23 C26 C27 170.5(2) . . . . ?

_refine_diff_density_max         1.264
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.101



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/petroleum ether'
