# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_RhCpdmbCl_CF3SO3
_database_code_depnum_ccdc_archive 'CCDC 2038629'
loop_
_audit_author_name
_audit_author_address
'Nora Veronika May'
;Research Centre for Natural Sciences, Hungarian Academy of Sciences
Hungary
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
"Chloro- (η⁵-pentamethylcyclopentadienyl)(4,4'-dimethyl-2,2'-bipyridine )- rhodium(III)- trifluoromethanesulfonate'"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C22 H27 Cl N2 Rh, C F3 O3 S
;
_chemical_formula_sum            'C23 H27 Cl F3 N2 O3 Rh S'
_chemical_formula_weight         606.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh 0.0927 3.6045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

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

_cell_length_a                   16.1575(3)
_cell_length_b                   22.6823(4)
_cell_length_c                   13.9296(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5105.05(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    78910
_cell_measurement_theta_min      3.175
_cell_measurement_theta_max      68.295

_exptl_crystal_description       chunk
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_F_000             2464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    7.576
_shelx_estimated_absorpt_T_min   0.518
_shelx_estimated_absorpt_T_max   0.518
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.662228
_exptl_absorpt_correction_T_max  0.851995
_exptl_absorpt_process_details   
;
 T.Higashi, Numerical Absorption Correction, NUMABS, 2002
;
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_radiation_detector       RX
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            90608
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.358
_diffrn_reflns_theta_max         68.240
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4684
_reflns_number_gt                4582
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_cell_refinement       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_data_reduction        'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
# Spek, A. L. (2009). Acta Cryst. D65, 148--155. 
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0082P)²+14.8218P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4684
_refine_ls_number_parameters     314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1098
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.381
_refine_ls_restrained_S_all      1.381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.26879(2) 0.42615(2) 0.52102(3) 0.03743(12) Uani 1 1 d . . . . .
Cl1 Cl 0.34086(9) 0.44935(8) 0.66560(11) 0.0673(4) Uani 1 1 d . . . . .
N1 N 0.3845(2) 0.40544(18) 0.4592(3) 0.0421(10) Uani 1 1 d . . . . .
N2 N 0.3099(2) 0.50775(17) 0.4648(3) 0.0387(9) Uani 1 1 d . . . . .
C1 C 0.4189(3) 0.3518(2) 0.4575(4) 0.0524(14) Uani 1 1 d . . . . .
H1 H 0.390874 0.320752 0.486628 0.063 Uiso 1 1 calc R U . . .
C2 C 0.4938(3) 0.3406(2) 0.4146(4) 0.0513(14) Uani 1 1 d . . . . .
H2 H 0.514841 0.302422 0.414134 0.062 Uiso 1 1 calc R U . . .
C3 C 0.5377(3) 0.3855(2) 0.3724(4) 0.0443(12) Uani 1 1 d . . . . .
C4 C 0.5033(3) 0.4413(2) 0.3758(4) 0.0397(11) Uani 1 1 d . . . . .
H4 H 0.531624 0.472960 0.349170 0.048 Uiso 1 1 calc R U . . .
C5 C 0.4266(3) 0.4504(2) 0.4187(4) 0.0362(11) Uani 1 1 d . . . . .
C6 C 0.3854(3) 0.5082(2) 0.4237(3) 0.0345(10) Uani 1 1 d . . . . .
C7 C 0.4188(3) 0.5598(2) 0.3870(4) 0.0425(12) Uani 1 1 d . . . . .
H7 H 0.471271 0.559326 0.359512 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3748(3) 0.6118(2) 0.3908(4) 0.0470(13) Uani 1 1 d . . . . .
C9 C 0.2972(3) 0.6104(2) 0.4330(4) 0.0507(14) Uani 1 1 d . . . . .
H9 H 0.265240 0.644423 0.436158 0.061 Uiso 1 1 calc R U . . .
C10 C 0.2680(3) 0.5587(2) 0.4698(4) 0.0510(14) Uani 1 1 d . . . . .
H10 H 0.216510 0.558741 0.499724 0.061 Uiso 1 1 calc R U . . .
C11 C 0.6193(3) 0.3749(3) 0.3233(5) 0.0586(16) Uani 1 1 d . . . . .
H11A H 0.654720 0.352404 0.364883 0.082 Uiso 1 1 calc R U . . .
H11B H 0.645065 0.411981 0.308945 0.082 Uiso 1 1 calc R U . . .
H11C H 0.610284 0.353418 0.264851 0.082 Uiso 1 1 calc R U . . .
C12 C 0.4080(4) 0.6678(3) 0.3476(5) 0.0693(18) Uani 1 1 d . . . . .
H12A H 0.467072 0.664940 0.341419 0.097 Uiso 1 1 calc R U . . .
H12B H 0.394390 0.700498 0.388385 0.097 Uiso 1 1 calc R U . . .
H12C H 0.383826 0.673678 0.285388 0.097 Uiso 1 1 calc R U . . .
C16 C 0.1924(3) 0.3654(2) 0.4432(4) 0.0459(13) Uani 1 1 d . . . . .
C15 C 0.1528(3) 0.4219(2) 0.4455(4) 0.0472(13) Uani 1 1 d . . . . .
C14 C 0.1375(3) 0.4358(2) 0.5452(4) 0.0445(12) Uani 1 1 d . . . . .
C13 C 0.1647(3) 0.3872(2) 0.6015(4) 0.0437(12) Uani 1 1 d . . . . .
C17 C 0.2011(3) 0.3449(2) 0.5396(4) 0.0435(12) Uani 1 1 d . . . . .
C18 C 0.2149(4) 0.3320(3) 0.3543(5) 0.0699(19) Uani 1 1 d . . . . .
H18A H 0.263593 0.308877 0.366184 0.098 Uiso 1 1 calc R U . . .
H18B H 0.225476 0.359250 0.303074 0.098 Uiso 1 1 calc R U . . .
H18C H 0.170008 0.306449 0.336747 0.098 Uiso 1 1 calc R U . . .
C19 C 0.1309(4) 0.4589(3) 0.3605(5) 0.0673(18) Uani 1 1 d . . . . .
H19A H 0.172723 0.454593 0.312082 0.094 Uiso 1 1 calc R U . . .
H19B H 0.127340 0.499457 0.379594 0.094 Uiso 1 1 calc R U . . .
H19C H 0.078490 0.446314 0.335246 0.094 Uiso 1 1 calc R U . . .
C20 C 0.0926(3) 0.4879(3) 0.5844(5) 0.0604(16) Uani 1 1 d . . . . .
H20A H 0.039171 0.475893 0.607181 0.085 Uiso 1 1 calc R U . . .
H20B H 0.086046 0.516942 0.534782 0.085 Uiso 1 1 calc R U . . .
H20C H 0.123755 0.504567 0.636500 0.085 Uiso 1 1 calc R U . . .
C22 C 0.2304(4) 0.2850(2) 0.5701(6) 0.0691(18) Uani 1 1 d . . . . .
H22A H 0.183458 0.259990 0.581750 0.097 Uiso 1 1 calc R U . . .
H22B H 0.262441 0.288430 0.627879 0.097 Uiso 1 1 calc R U . . .
H22C H 0.263930 0.268159 0.520300 0.097 Uiso 1 1 calc R U . . .
C21 C 0.1562(4) 0.3827(3) 0.7064(4) 0.0645(17) Uani 1 1 d . . . . .
H21A H 0.172010 0.419395 0.735463 0.090 Uiso 1 1 calc R U . . .
H21B H 0.191400 0.351762 0.729861 0.090 Uiso 1 1 calc R U . . .
H21C H 0.099748 0.373976 0.722413 0.090 Uiso 1 1 calc R U . . .
S1 S 0.06102(9) 0.32774(6) -0.03307(13) 0.0613(4) Uani 1 1 d . . . . .
F1 F 0.1517(3) 0.3492(2) 0.1176(4) 0.1131(16) Uani 1 1 d . . . . .
F2 F 0.0224(4) 0.3600(3) 0.1403(4) 0.138(2) Uani 1 1 d . . . . .
F3 F 0.0744(3) 0.2735(2) 0.1316(4) 0.1141(17) Uani 1 1 d . . . . .
O1 O 0.0675(3) 0.38903(18) -0.0568(4) 0.0852(15) Uani 1 1 d . . . . .
O2 O 0.1271(3) 0.29160(18) -0.0669(3) 0.0694(12) Uani 1 1 d . . . . .
O3 O -0.0193(3) 0.3026(2) -0.0431(5) 0.102(2) Uani 1 1 d . . . . .
C23 C 0.0782(5) 0.3277(3) 0.0946(6) 0.081(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 N1 2.111(4) . ?
Rh1 N2 2.117(4) . ?
Rh1 C16 2.145(5) . ?
Rh1 C15 2.151(5) . ?
Rh1 C14 2.158(5) . ?
Rh1 C17 2.159(5) . ?
Rh1 C13 2.205(5) . ?
Rh1 Cl1 2.3852(15) . ?
N1 C1 1.338(6) . ?
N1 C5 1.350(6) . ?
N2 C10 1.341(6) . ?
N2 C6 1.347(6) . ?
C1 C2 1.373(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.375(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(7) . ?
C3 C11 1.505(7) . ?
C4 C5 1.391(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.472(6) . ?
C6 C7 1.386(6) . ?
C7 C8 1.378(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.385(8) . ?
C8 C12 1.504(7) . ?
C9 C10 1.364(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C16 C17 1.428(8) . ?
C16 C15 1.433(7) . ?
C16 C18 1.495(8) . ?
C15 C14 1.445(8) . ?
C15 C19 1.494(8) . ?
C14 C13 1.423(7) . ?
C14 C20 1.490(7) . ?
C13 C17 1.417(7) . ?
C13 C21 1.472(8) . ?
C17 C22 1.501(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
S1 O3 1.424(4) . ?
S1 O2 1.426(4) . ?
S1 O1 1.433(4) . ?
S1 C23 1.800(9) . ?
F1 C23 1.322(9) . ?
F2 C23 1.325(8) . ?
F3 C23 1.335(8) . ?

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
N1 Rh1 N2 76.44(15) . . ?
N1 Rh1 C16 99.23(18) . . ?
N2 Rh1 C16 123.77(19) . . ?
N1 Rh1 C15 124.20(19) . . ?
N2 Rh1 C15 97.59(17) . . ?
C16 Rh1 C15 39.0(2) . . ?
N1 Rh1 C14 163.00(18) . . ?
N2 Rh1 C14 106.09(17) . . ?
C16 Rh1 C14 65.1(2) . . ?
C15 Rh1 C14 39.2(2) . . ?
N1 Rh1 C17 107.94(17) . . ?
N2 Rh1 C17 161.80(18) . . ?
C16 Rh1 C17 38.8(2) . . ?
C15 Rh1 C17 65.1(2) . . ?
C14 Rh1 C17 64.55(19) . . ?
N1 Rh1 C13 142.49(18) . . ?
N2 Rh1 C13 141.05(17) . . ?
C16 Rh1 C13 63.9(2) . . ?
C15 Rh1 C13 64.3(2) . . ?
C14 Rh1 C13 38.05(19) . . ?
C17 Rh1 C13 37.87(19) . . ?
N1 Rh1 Cl1 87.77(12) . . ?
N2 Rh1 Cl1 88.06(11) . . ?
C16 Rh1 Cl1 148.16(16) . . ?
C15 Rh1 Cl1 148.01(16) . . ?
C14 Rh1 Cl1 108.99(15) . . ?
C17 Rh1 Cl1 109.53(15) . . ?
C13 Rh1 Cl1 91.81(15) . . ?
C1 N1 C5 118.1(4) . . ?
C1 N1 Rh1 125.3(3) . . ?
C5 N1 Rh1 116.7(3) . . ?
C10 N2 C6 118.2(4) . . ?
C10 N2 Rh1 125.1(3) . . ?
C6 N2 Rh1 116.7(3) . . ?
N1 C1 C2 122.8(5) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 120.2(5) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 117.1(5) . . ?
C2 C3 C11 121.8(5) . . ?
C4 C3 C11 121.0(5) . . ?
C3 C4 C5 120.6(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N1 C5 C4 121.0(4) . . ?
N1 C5 C6 115.2(4) . . ?
C4 C5 C6 123.7(4) . . ?
N2 C6 C7 121.1(4) . . ?
N2 C6 C5 114.9(4) . . ?
C7 C6 C5 124.0(4) . . ?
C8 C7 C6 120.5(5) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 117.6(5) . . ?
C7 C8 C12 121.5(5) . . ?
C9 C8 C12 120.8(5) . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N2 C10 C9 123.1(5) . . ?
N2 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C16 C15 108.2(5) . . ?
C17 C16 C18 126.2(5) . . ?
C15 C16 C18 125.4(6) . . ?
C17 C16 Rh1 71.1(3) . . ?
C15 C16 Rh1 70.7(3) . . ?
C18 C16 Rh1 127.1(4) . . ?
C16 C15 C14 107.1(5) . . ?
C16 C15 C19 126.2(6) . . ?
C14 C15 C19 126.7(5) . . ?
C16 C15 Rh1 70.3(3) . . ?
C14 C15 Rh1 70.7(3) . . ?
C19 C15 Rh1 124.7(4) . . ?
C13 C14 C15 107.8(5) . . ?
C13 C14 C20 124.3(5) . . ?
C15 C14 C20 127.5(5) . . ?
C13 C14 Rh1 72.8(3) . . ?
C15 C14 Rh1 70.1(3) . . ?
C20 C14 Rh1 128.0(4) . . ?
C17 C13 C14 108.5(5) . . ?
C17 C13 C21 126.5(5) . . ?
C14 C13 C21 124.9(5) . . ?
C17 C13 Rh1 69.3(3) . . ?
C14 C13 Rh1 69.2(3) . . ?
C21 C13 Rh1 127.1(4) . . ?
C13 C17 C16 108.2(5) . . ?
C13 C17 C22 124.9(5) . . ?
C16 C17 C22 126.2(5) . . ?
C13 C17 Rh1 72.9(3) . . ?
C16 C17 Rh1 70.1(3) . . ?
C22 C17 Rh1 130.3(4) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 S1 O2 114.8(3) . . ?
O3 S1 O1 115.6(3) . . ?
O2 S1 O1 115.3(3) . . ?
O3 S1 C23 103.7(4) . . ?
O2 S1 C23 102.2(3) . . ?
O1 S1 C23 102.5(3) . . ?
F1 C23 F2 107.0(7) . . ?
F1 C23 F3 106.7(7) . . ?
F2 C23 F3 106.9(6) . . ?
F1 C23 S1 112.2(5) . . ?
F2 C23 S1 111.7(6) . . ?
F3 C23 S1 112.0(6) . . ?

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
C5 N1 C1 C2 -1.5(8) . . . . ?
Rh1 N1 C1 C2 178.7(4) . . . . ?
N1 C1 C2 C3 1.2(9) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
C1 C2 C3 C11 -179.0(6) . . . . ?
C2 C3 C4 C5 -1.3(8) . . . . ?
C11 C3 C4 C5 178.0(5) . . . . ?
C1 N1 C5 C4 0.4(7) . . . . ?
Rh1 N1 C5 C4 -179.8(4) . . . . ?
C1 N1 C5 C6 -179.6(5) . . . . ?
Rh1 N1 C5 C6 0.2(5) . . . . ?
C3 C4 C5 N1 1.0(8) . . . . ?
C3 C4 C5 C6 -179.0(5) . . . . ?
C10 N2 C6 C7 -0.4(7) . . . . ?
Rh1 N2 C6 C7 -178.3(4) . . . . ?
C10 N2 C6 C5 -178.5(5) . . . . ?
Rh1 N2 C6 C5 3.6(5) . . . . ?
N1 C5 C6 N2 -2.5(6) . . . . ?
C4 C5 C6 N2 177.5(4) . . . . ?
N1 C5 C6 C7 179.5(5) . . . . ?
C4 C5 C6 C7 -0.5(8) . . . . ?
N2 C6 C7 C8 -0.7(8) . . . . ?
C5 C6 C7 C8 177.2(5) . . . . ?
C6 C7 C8 C9 0.4(8) . . . . ?
C6 C7 C8 C12 -177.3(5) . . . . ?
C7 C8 C9 C10 0.9(8) . . . . ?
C12 C8 C9 C10 178.6(6) . . . . ?
C6 N2 C10 C9 1.8(8) . . . . ?
Rh1 N2 C10 C9 179.6(4) . . . . ?
C8 C9 C10 N2 -2.1(9) . . . . ?
C17 C16 C15 C14 0.2(5) . . . . ?
C18 C16 C15 C14 176.1(5) . . . . ?
Rh1 C16 C15 C14 -61.5(3) . . . . ?
C17 C16 C15 C19 -179.3(5) . . . . ?
C18 C16 C15 C19 -3.3(8) . . . . ?
Rh1 C16 C15 C19 119.1(5) . . . . ?
C17 C16 C15 Rh1 61.6(3) . . . . ?
C18 C16 C15 Rh1 -122.4(5) . . . . ?
C16 C15 C14 C13 -2.2(5) . . . . ?
C19 C15 C14 C13 177.2(5) . . . . ?
Rh1 C15 C14 C13 -63.4(3) . . . . ?
C16 C15 C14 C20 -175.5(5) . . . . ?
C19 C15 C14 C20 3.9(9) . . . . ?
Rh1 C15 C14 C20 123.3(5) . . . . ?
C16 C15 C14 Rh1 61.2(3) . . . . ?
C19 C15 C14 Rh1 -119.4(5) . . . . ?
C15 C14 C13 C17 3.5(5) . . . . ?
C20 C14 C13 C17 177.1(5) . . . . ?
Rh1 C14 C13 C17 -58.2(3) . . . . ?
C15 C14 C13 C21 -176.8(5) . . . . ?
C20 C14 C13 C21 -3.2(8) . . . . ?
Rh1 C14 C13 C21 121.5(5) . . . . ?
C15 C14 C13 Rh1 61.7(3) . . . . ?
C20 C14 C13 Rh1 -124.7(5) . . . . ?
C14 C13 C17 C16 -3.4(5) . . . . ?
C21 C13 C17 C16 176.9(5) . . . . ?
Rh1 C13 C17 C16 -61.6(3) . . . . ?
C14 C13 C17 C22 -174.2(5) . . . . ?
C21 C13 C17 C22 6.1(8) . . . . ?
Rh1 C13 C17 C22 127.6(5) . . . . ?
C14 C13 C17 Rh1 58.2(3) . . . . ?
C21 C13 C17 Rh1 -121.5(5) . . . . ?
C15 C16 C17 C13 2.0(5) . . . . ?
C18 C16 C17 C13 -173.9(5) . . . . ?
Rh1 C16 C17 C13 63.3(3) . . . . ?
C15 C16 C17 C22 172.6(5) . . . . ?
C18 C16 C17 C22 -3.3(8) . . . . ?
Rh1 C16 C17 C22 -126.0(5) . . . . ?
C15 C16 C17 Rh1 -61.4(3) . . . . ?
C18 C16 C17 Rh1 122.7(5) . . . . ?
O3 S1 C23 F1 179.1(5) . . . . ?
O2 S1 C23 F1 59.4(6) . . . . ?
O1 S1 C23 F1 -60.3(6) . . . . ?
O3 S1 C23 F2 -60.8(6) . . . . ?
O2 S1 C23 F2 179.6(5) . . . . ?
O1 S1 C23 F2 59.9(6) . . . . ?
O3 S1 C23 F3 59.1(6) . . . . ?
O2 S1 C23 F3 -60.5(6) . . . . ?
O1 S1 C23 F3 179.8(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2 O3 0.93 2.46 3.327(7) 155.7 2 yes
C4 H4 Cl1 0.93 2.72 3.582(5) 154.8 5_666 yes
C2 H2 O3 0.93 2.46 3.327(7) 155.7 2 yes
C4 H4 Cl1 0.93 2.72 3.582(5) 154.8 5_666 yes

_refine_diff_density_max         0.687
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.074



####################################################################### 
# 
# 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_II_RutoldmbCl_2CF3SO3
_database_code_depnum_ccdc_archive 'CCDC 2038630'
loop_
_audit_author_name
_audit_author_address
'Nora Veronika May'
;Research Centre for Natural Sciences, Hungarian Academy of Sciences
Hungary
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
"Chloro-(η6-toluene)-(4,4'-dimethyl-2,2'-bipyridine )- rutenium(II) trifluoromethanesulfonate '"

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C19 H20 Cl N2 Ru, C F3 O3 S
;
_chemical_formula_sum            'C20 H20 Cl F3 N2 O3 Ru S'
_chemical_formula_weight         561.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   8.0457(9)
_cell_length_b                   12.5861(14)
_cell_length_c                   21.869(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.330(6)
_cell_angle_gamma                90
_cell_volume                     2214.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    6597
_cell_measurement_theta_min      3.51
_cell_measurement_theta_max      71.715

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    8.177
_shelx_estimated_absorpt_T_min   0.138
_shelx_estimated_absorpt_T_max   0.495
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.510894
_exptl_absorpt_correction_T_max  0.838417
_exptl_absorpt_process_details   
;
 T.Higashi, Numerical Absorption Correction, NUMABS, 2002
;
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_radiation_detector       RX
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            36696
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.043
_diffrn_reflns_theta_max         68.248
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4051
_reflns_number_gt                3836
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_cell_refinement       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_data_reduction        'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
# Spek, A. L. (2009). Acta Cryst. D65, 148--155. 

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0248P)²+5.2651P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4051
_refine_ls_number_parameters     283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_restrained_S_all      1.186
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.34282(5) 0.14562(3) 0.84031(2) 0.04559(13) Uani 1 1 d . . . . .
Cl1 Cl 0.16531(18) 0.04124(13) 0.90307(7) 0.0719(4) Uani 1 1 d . . . . .
N1 N 0.5239(5) 0.0334(3) 0.86311(17) 0.0465(9) Uani 1 1 d . . . . .
N2 N 0.4389(5) 0.2031(3) 0.92289(17) 0.0444(9) Uani 1 1 d . . . . .
C1 C 0.5590(7) -0.0543(5) 0.8305(3) 0.0630(15) Uani 1 1 d . . . . .
H1 H 0.500159 -0.067084 0.794564 0.088 Uiso 1 1 calc R U . . .
C2 C 0.6783(8) -0.1254(4) 0.8484(3) 0.0649(15) Uani 1 1 d . . . . .
H2 H 0.699187 -0.184878 0.824393 0.091 Uiso 1 1 calc R U . . .
C3 C 0.7672(6) -0.1103(4) 0.9011(2) 0.0524(12) Uani 1 1 d . . . . .
C4 C 0.7300(6) -0.0211(4) 0.9351(2) 0.0482(11) Uani 1 1 d . . . . .
H4 H 0.786543 -0.008486 0.971595 0.067 Uiso 1 1 calc R U . . .
C5 C 0.6102(6) 0.0495(4) 0.9156(2) 0.0422(10) Uani 1 1 d . . . . .
C6 C 0.5607(6) 0.1449(4) 0.9499(2) 0.0408(10) Uani 1 1 d . . . . .
C7 C 0.6293(6) 0.1752(4) 1.0049(2) 0.0478(11) Uani 1 1 d . . . . .
H7 H 0.712295 0.133653 1.022565 0.067 Uiso 1 1 calc R U . . .
C8 C 0.5772(6) 0.2661(4) 1.0344(2) 0.0504(12) Uani 1 1 d . . . . .
C9 C 0.4532(7) 0.3238(4) 1.0066(2) 0.0569(13) Uani 1 1 d . . . . .
H9 H 0.414358 0.385635 1.024899 0.080 Uiso 1 1 calc R U . . .
C10 C 0.3863(7) 0.2909(4) 0.9521(2) 0.0578(14) Uani 1 1 d . . . . .
H10 H 0.301179 0.330766 0.934574 0.081 Uiso 1 1 calc R U . . .
C11 C 0.9016(7) -0.1856(4) 0.9211(3) 0.0690(16) Uani 1 1 d . . . . .
H11A H 0.862514 -0.257386 0.917245 0.097 Uiso 1 1 calc R U . . .
H11B H 0.930553 -0.171754 0.963032 0.097 Uiso 1 1 calc R U . . .
H11C H 0.997689 -0.175914 0.895922 0.097 Uiso 1 1 calc R U . . .
C12 C 0.6551(8) 0.3022(5) 1.0938(3) 0.0748(18) Uani 1 1 d . . . . .
H12A H 0.748675 0.347068 1.085267 0.105 Uiso 1 1 calc R U . . .
H12B H 0.691354 0.241436 1.116738 0.105 Uiso 1 1 calc R U . . .
H12C H 0.574777 0.341235 1.117060 0.105 Uiso 1 1 calc R U . . .
C13 C 0.1276(8) 0.1706(5) 0.7774(3) 0.0685(17) Uani 1 1 d . . . . .
C14 C 0.1745(8) 0.2665(5) 0.8031(2) 0.0604(14) Uani 1 1 d . . . . .
H14 H 0.095380 0.307893 0.822729 0.085 Uiso 1 1 calc R U . . .
C15 C 0.3369(10) 0.3021(5) 0.8000(3) 0.082(2) Uani 1 1 d . . . . .
H15 H 0.364569 0.366408 0.818348 0.115 Uiso 1 1 calc R U . . .
C16 C 0.4580(10) 0.2456(10) 0.7708(4) 0.115(4) Uani 1 1 d . . . . .
H16 H 0.565503 0.272169 0.767799 0.161 Uiso 1 1 calc R U . . .
C17 C 0.4178(16) 0.1491(11) 0.7460(4) 0.128(5) Uani 1 1 d . . . . .
H17 H 0.500338 0.108606 0.727678 0.179 Uiso 1 1 calc R U . . .
C18 C 0.2541(15) 0.1097(6) 0.7476(3) 0.104(3) Uani 1 1 d . . . . .
H18 H 0.228242 0.044818 0.729590 0.146 Uiso 1 1 calc R U . . .
C19 C -0.0465(11) 0.1312(9) 0.7838(4) 0.150(5) Uani 1 1 d . . . . .
H19A H -0.091941 0.156283 0.821645 0.211 Uiso 1 1 calc R U . . .
H19B H -0.046849 0.054970 0.783483 0.211 Uiso 1 1 calc R U . . .
H19C H -0.112792 0.157180 0.750330 0.211 Uiso 1 1 calc R U . . .
S1 S 0.75195(19) 0.47966(12) 0.85340(6) 0.0626(4) Uani 1 1 d . . . . .
F1 F 1.0390(6) 0.4652(5) 0.9064(2) 0.1276(18) Uani 1 1 d . . . . .
F2 F 0.8374(7) 0.4937(5) 0.96738(19) 0.158(3) Uani 1 1 d . . . . .
F3 F 0.8777(8) 0.3431(5) 0.9292(3) 0.158(2) Uani 1 1 d . . . . .
O1 O 0.7791(7) 0.5914(4) 0.8472(3) 0.1038(16) Uani 1 1 d . . . . .
O2 O 0.8145(7) 0.4176(5) 0.8054(2) 0.1069(18) Uani 1 1 d . . . . .
O3 O 0.5869(6) 0.4577(4) 0.8739(2) 0.0977(15) Uani 1 1 d . . . . .
C20 C 0.8806(9) 0.4451(7) 0.9175(3) 0.085(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.087(4) . ?
Ru1 N2 2.089(4) . ?
Ru1 C17 2.152(8) . ?
Ru1 C15 2.158(6) . ?
Ru1 C16 2.184(7) . ?
Ru1 C14 2.191(5) . ?
Ru1 C18 2.192(6) . ?
Ru1 C13 2.227(5) . ?
Ru1 Cl1 2.3816(15) . ?
N1 C1 1.345(6) . ?
N1 C5 1.354(6) . ?
N2 C10 1.346(6) . ?
N2 C6 1.356(6) . ?
C1 C2 1.368(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.367(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(7) . ?
C3 C11 1.502(7) . ?
C4 C5 1.377(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.470(6) . ?
C6 C7 1.375(6) . ?
C7 C8 1.380(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(7) . ?
C8 C12 1.508(7) . ?
C9 C10 1.369(7) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.383(8) . ?
C13 C18 1.433(11) . ?
C13 C19 1.493(10) . ?
C14 C15 1.383(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.368(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.408(14) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
S1 O2 1.404(5) . ?
S1 O1 1.430(5) . ?
S1 O3 1.430(5) . ?
S1 C20 1.791(7) . ?
F1 C20 1.323(8) . ?
F2 C20 1.300(8) . ?
F3 C20 1.309(9) . ?

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
N1 Ru1 N2 76.92(15) . . ?
N1 Ru1 C17 92.5(3) . . ?
N2 Ru1 C17 135.8(5) . . ?
N1 Ru1 C15 136.8(3) . . ?
N2 Ru1 C15 92.6(2) . . ?
C17 Ru1 C15 66.2(4) . . ?
N1 Ru1 C16 104.9(3) . . ?
N2 Ru1 C16 104.3(4) . . ?
C17 Ru1 C16 36.8(4) . . ?
C15 Ru1 C16 36.7(3) . . ?
N1 Ru1 C14 171.02(19) . . ?
N2 Ru1 C14 107.81(18) . . ?
C17 Ru1 C14 78.8(3) . . ?
C15 Ru1 C14 37.1(2) . . ?
C16 Ru1 C14 66.7(3) . . ?
N1 Ru1 C18 107.7(3) . . ?
N2 Ru1 C18 170.9(3) . . ?
C17 Ru1 C18 37.8(4) . . ?
C15 Ru1 C18 78.7(3) . . ?
C16 Ru1 C18 67.2(4) . . ?
C14 Ru1 C18 66.5(3) . . ?
N1 Ru1 C13 141.4(2) . . ?
N2 Ru1 C13 140.1(2) . . ?
C17 Ru1 C13 68.1(4) . . ?
C15 Ru1 C13 66.7(2) . . ?
C16 Ru1 C13 79.7(3) . . ?
C14 Ru1 C13 36.5(2) . . ?
C18 Ru1 C13 37.8(3) . . ?
N1 Ru1 Cl1 84.78(12) . . ?
N2 Ru1 Cl1 85.00(12) . . ?
C17 Ru1 Cl1 137.4(5) . . ?
C15 Ru1 Cl1 136.6(3) . . ?
C16 Ru1 Cl1 167.8(2) . . ?
C14 Ru1 Cl1 103.06(17) . . ?
C18 Ru1 Cl1 103.0(3) . . ?
C13 Ru1 Cl1 88.11(17) . . ?
C1 N1 C5 117.6(4) . . ?
C1 N1 Ru1 125.3(3) . . ?
C5 N1 Ru1 117.1(3) . . ?
C10 N2 C6 117.7(4) . . ?
C10 N2 Ru1 125.4(3) . . ?
C6 N2 Ru1 116.9(3) . . ?
N1 C1 C2 122.4(5) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 120.8(5) . . ?
C3 C2 H2 119.6 . . ?
C1 C2 H2 119.6 . . ?
C2 C3 C4 117.0(5) . . ?
C2 C3 C11 122.0(5) . . ?
C4 C3 C11 121.0(5) . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
N1 C5 C4 121.4(4) . . ?
N1 C5 C6 114.6(4) . . ?
C4 C5 C6 124.1(4) . . ?
N2 C6 C7 121.1(4) . . ?
N2 C6 C5 114.6(4) . . ?
C7 C6 C5 124.3(4) . . ?
C6 C7 C8 121.2(5) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C7 117.0(5) . . ?
C9 C8 C12 121.2(5) . . ?
C7 C8 C12 121.8(5) . . ?
C10 C9 C8 120.4(5) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
N2 C10 C9 122.6(5) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 117.3(7) . . ?
C14 C13 C19 120.4(8) . . ?
C18 C13 C19 122.3(8) . . ?
C14 C13 Ru1 70.3(3) . . ?
C18 C13 Ru1 69.7(4) . . ?
C19 C13 Ru1 128.5(5) . . ?
C13 C14 C15 121.3(6) . . ?
C13 C14 Ru1 73.2(3) . . ?
C15 C14 Ru1 70.2(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
Ru1 C14 H14 129.8 . . ?
C16 C15 C14 122.0(7) . . ?
C16 C15 Ru1 72.7(4) . . ?
C14 C15 Ru1 72.7(3) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
Ru1 C15 H15 127.8 . . ?
C17 C16 C15 118.6(9) . . ?
C17 C16 Ru1 70.4(5) . . ?
C15 C16 Ru1 70.6(4) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
Ru1 C16 H16 130.9 . . ?
C16 C17 C18 121.5(8) . . ?
C16 C17 Ru1 72.9(5) . . ?
C18 C17 Ru1 72.6(4) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
Ru1 C17 H17 127.3 . . ?
C17 C18 C13 119.3(7) . . ?
C17 C18 Ru1 69.6(5) . . ?
C13 C18 Ru1 72.4(3) . . ?
C17 C18 H18 120.3 . . ?
C13 C18 H18 120.3 . . ?
Ru1 C18 H18 130.1 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 S1 O1 114.9(4) . . ?
O2 S1 O3 117.6(3) . . ?
O1 S1 O3 111.2(3) . . ?
O2 S1 C20 104.0(3) . . ?
O1 S1 C20 103.0(4) . . ?
O3 S1 C20 104.0(3) . . ?
F2 C20 F3 107.0(7) . . ?
F2 C20 F1 109.0(7) . . ?
F3 C20 F1 104.0(6) . . ?
F2 C20 S1 112.7(5) . . ?
F3 C20 S1 112.4(6) . . ?
F1 C20 S1 111.3(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
C5 N1 C1 C2 -0.7(8) . . . . ?
Ru1 N1 C1 C2 -179.3(5) . . . . ?
N1 C1 C2 C3 0.4(10) . . . . ?
C1 C2 C3 C4 0.4(9) . . . . ?
C1 C2 C3 C11 -178.5(6) . . . . ?
C2 C3 C4 C5 -1.0(8) . . . . ?
C11 C3 C4 C5 178.0(5) . . . . ?
C1 N1 C5 C4 0.1(7) . . . . ?
Ru1 N1 C5 C4 178.8(4) . . . . ?
C1 N1 C5 C6 -177.9(5) . . . . ?
Ru1 N1 C5 C6 0.8(5) . . . . ?
C3 C4 C5 N1 0.7(7) . . . . ?
C3 C4 C5 C6 178.5(5) . . . . ?
C10 N2 C6 C7 -0.6(7) . . . . ?
Ru1 N2 C6 C7 -178.7(4) . . . . ?
C10 N2 C6 C5 179.3(4) . . . . ?
Ru1 N2 C6 C5 1.2(5) . . . . ?
N1 C5 C6 N2 -1.3(6) . . . . ?
C4 C5 C6 N2 -179.3(4) . . . . ?
N1 C5 C6 C7 178.6(4) . . . . ?
C4 C5 C6 C7 0.6(8) . . . . ?
N2 C6 C7 C8 -0.3(7) . . . . ?
C5 C6 C7 C8 179.7(5) . . . . ?
C6 C7 C8 C9 0.6(8) . . . . ?
C6 C7 C8 C12 -178.0(5) . . . . ?
C7 C8 C9 C10 0.0(8) . . . . ?
C12 C8 C9 C10 178.7(6) . . . . ?
C6 N2 C10 C9 1.3(8) . . . . ?
Ru1 N2 C10 C9 179.2(4) . . . . ?
C8 C9 C10 N2 -1.1(9) . . . . ?
C18 C13 C14 C15 0.0(8) . . . . ?
C19 C13 C14 C15 177.1(6) . . . . ?
Ru1 C13 C14 C15 53.3(5) . . . . ?
C18 C13 C14 Ru1 -53.3(5) . . . . ?
C19 C13 C14 Ru1 123.8(6) . . . . ?
C13 C14 C15 C16 1.1(9) . . . . ?
Ru1 C14 C15 C16 55.8(6) . . . . ?
C13 C14 C15 Ru1 -54.7(5) . . . . ?
C14 C15 C16 C17 -2.6(10) . . . . ?
Ru1 C15 C16 C17 53.3(7) . . . . ?
C14 C15 C16 Ru1 -55.8(5) . . . . ?
C15 C16 C17 C18 2.9(12) . . . . ?
Ru1 C16 C17 C18 56.3(7) . . . . ?
C15 C16 C17 Ru1 -53.4(6) . . . . ?
C16 C17 C18 C13 -1.8(12) . . . . ?
Ru1 C17 C18 C13 54.6(6) . . . . ?
C16 C17 C18 Ru1 -56.4(7) . . . . ?
C14 C13 C18 C17 0.3(9) . . . . ?
C19 C13 C18 C17 -176.7(7) . . . . ?
Ru1 C13 C18 C17 -53.3(6) . . . . ?
C14 C13 C18 Ru1 53.6(5) . . . . ?
C19 C13 C18 Ru1 -123.5(6) . . . . ?
O2 S1 C20 F2 -178.3(7) . . . . ?
O1 S1 C20 F2 61.5(7) . . . . ?
O3 S1 C20 F2 -54.6(7) . . . . ?
O2 S1 C20 F3 -57.4(6) . . . . ?
O1 S1 C20 F3 -177.5(5) . . . . ?
O3 S1 C20 F3 66.3(6) . . . . ?
O2 S1 C20 F1 58.8(7) . . . . ?
O1 S1 C20 F1 -61.3(6) . . . . ?
O3 S1 C20 F1 -177.5(5) . . . . ?

_refine_diff_density_max         0.452
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.073



####################################################################### 
# 
# 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_VI_RhCpneoCl_CF3SO3
_database_code_depnum_ccdc_archive 'CCDC 2038634'
loop_
_audit_author_name
_audit_author_address
'Nora Veronika May'
;Research Centre for Natural Sciences, Hungarian Academy of Sciences
Hungary
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
"Chloro-(η5-pentamethylcyclopentadienyl)-( 2,9-dimethyl-1,10-phenanthroline)- rhodium(III) trifluoromethanesulfonate '"

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H27 Cl N2 Rh, C F3 O3 S'
_chemical_formula_sum            'C25 H27 Cl F3 N2 O3 Rh S'
_chemical_formula_weight         630.91

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Rh Rh -1.1178 0.9187 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1852(8)
_cell_length_b                   12.2115(11)
_cell_length_c                   26.231(3)
_cell_angle_alpha                95.586(7)
_cell_angle_beta                 95.655(7)
_cell_angle_gamma                102.341(7)
_cell_volume                     2529.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    128(2)
_cell_measurement_reflns_used    39487
_cell_measurement_theta_min      3.085
_cell_measurement_theta_max      25.380

_exptl_crystal_description       chunk
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.916
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_process_details   
;
  NUMABS, Numerical Absorption correction Program (T.Higashi, 2011)
;
_diffrn_ambient_temperature      128(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       RX
_diffrn_measurement_device       RAXIS-RAPID
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       dtprofit.ref
_diffrn_reflns_number            9213
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.084
_diffrn_reflns_theta_max         25.362
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9213
_reflns_number_gt                7039
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_data_reduction        'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_molecular_graphics    'Mercury (Macrae, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'PLATON (Spek, 2009)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+54.6494P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9213
_refine_ls_number_parameters     664
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0854
_refine_ls_wR_factor_ref         0.2431
_refine_ls_wR_factor_gt          0.2320
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh2 Rh 0.43496(12) 0.76047(8) 0.09618(4) 0.0236(2) Uani 1 1 d . . . . .
Rh1 Rh 0.35598(12) 0.20925(8) 0.39907(4) 0.0251(3) Uani 1 1 d . . . . .
Cl2 Cl 0.6951(4) 0.7474(3) 0.06473(13) 0.0348(7) Uani 1 1 d . . . . .
Cl1 Cl 0.6491(4) 0.2259(3) 0.42510(13) 0.0383(8) Uani 1 1 d . . . . .
S1 S 0.8337(5) 0.8228(3) 0.34169(13) 0.0378(8) Uani 1 1 d . . . . .
S2 S 0.0849(5) 0.3360(3) 0.16978(14) 0.0405(8) Uani 1 1 d . . . . .
N1 N 0.3369(12) 0.3213(8) 0.4642(4) 0.024(2) Uani 1 1 d . . . . .
N3 N 0.5194(12) 0.9349(8) 0.1243(4) 0.025(2) Uani 1 1 d . . . . .
N4 N 0.3590(12) 0.8424(8) 0.0324(4) 0.024(2) Uani 1 1 d . . . . .
F5 F 0.0038(14) 0.4106(8) 0.2593(3) 0.062(3) Uani 1 1 d . . . . .
N2 N 0.4008(13) 0.3687(9) 0.3709(4) 0.029(2) Uani 1 1 d . . . . .
O1 O 0.6624(13) 0.7612(9) 0.3362(4) 0.051(3) Uani 1 1 d . . . . .
O5 O -0.0077(14) 0.2257(9) 0.1772(4) 0.051(3) Uani 1 1 d . . . . .
C42 C 0.4220(15) 0.9970(10) 0.0989(5) 0.027(3) Uani 1 1 d . . . . .
F4 F 0.0614(15) 0.5381(8) 0.2084(4) 0.074(3) Uani 1 1 d . . . . .
O6 O 0.2576(13) 0.3649(10) 0.1907(5) 0.055(3) Uani 1 1 d . . . . .
C11 C 0.3270(17) 0.4412(11) 0.3990(5) 0.034(3) Uani 1 1 d . . . . .
C12 C 0.2961(15) 0.4174(10) 0.4492(4) 0.024(2) Uani 1 1 d . . . . .
O2 O 0.9235(14) 0.8344(9) 0.3918(4) 0.051(3) Uani 1 1 d . . . . .
C1 C 0.3375(16) 0.3068(10) 0.5141(5) 0.029(3) Uani 1 1 d . . . . .
F6 F -0.1719(13) 0.4150(10) 0.1944(5) 0.075(3) Uani 1 1 d . . . . .
C41 C 0.3388(14) 0.9476(10) 0.0498(4) 0.023(2) Uani 1 1 d . . . . .
C19 C 0.1167(16) 0.0938(11) 0.4059(5) 0.033(3) Uani 1 1 d . . . . .
O3 O 0.8614(16) 0.9224(9) 0.3157(4) 0.060(3) Uani 1 1 d . . . . .
C45 C 0.1928(15) 0.6448(11) 0.0915(5) 0.030(3) Uani 1 1 d . . . . .
F3 F 0.8724(16) 0.7134(11) 0.2551(4) 0.085(4) Uani 1 1 d . . . . .
O4 O 0.0483(16) 0.3687(10) 0.1192(4) 0.060(3) Uani 1 1 d . . . . .
F2 F 1.0999(13) 0.7700(12) 0.3078(5) 0.084(4) Uani 1 1 d . . . . .
F1 F 0.9099(16) 0.6283(9) 0.3230(5) 0.085(4) Uani 1 1 d . . . . .
C48 C 0.3674(14) 0.7036(11) 0.1687(5) 0.027(3) Uani 1 1 d . . . . .
C33 C 0.5180(19) 1.1527(11) 0.1647(5) 0.037(3) Uani 1 1 d . . . . .
H33 H 0.514744 1.225770 0.180140 0.044 Uiso 1 1 calc R U . . .
C40 C 0.3048(15) 0.8000(10) -0.0172(4) 0.027(3) Uani 1 1 d . . . . .
C49 C 0.2217(15) 0.7221(10) 0.1371(5) 0.027(3) Uani 1 1 d . . . . .
C15 C 0.1099(16) 0.1410(10) 0.3577(5) 0.031(3) Uani 1 1 d . . . . .
C46 C 0.3262(16) 0.5837(11) 0.0929(5) 0.032(3) Uani 1 1 d . . . . .
C2 C 0.2855(17) 0.3812(11) 0.5497(5) 0.034(3) Uani 1 1 d . . . . .
H2 H 0.286340 0.367642 0.584716 0.040 Uiso 1 1 calc R U . . .
C18 C 0.2530(16) 0.0350(11) 0.4063(5) 0.031(3) Uani 1 1 d . . . . .
C34 C 0.4092(17) 1.1056(11) 0.1192(5) 0.033(3) Uani 1 1 d . . . . .
C44 C 0.336(2) 0.6885(12) -0.0374(5) 0.040(3) Uani 1 1 d . . . . .
H44A H 0.406032 0.698533 -0.065613 0.060 Uiso 1 1 calc R U . . .
H44B H 0.228346 0.636009 -0.050259 0.060 Uiso 1 1 calc R U . . .
H44C H 0.394528 0.657892 -0.009627 0.060 Uiso 1 1 calc R U . . .
C35 C 0.3092(18) 1.1625(11) 0.0902(6) 0.038(3) Uani 1 1 d . . . . .
H35 H 0.293680 1.233407 0.104650 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3937(19) 0.2078(12) 0.5315(5) 0.039(3) Uani 1 1 d . . . . .
H13A H 0.298301 0.155725 0.542327 0.059 Uiso 1 1 calc R U . . .
H13B H 0.482832 0.232853 0.560723 0.059 Uiso 1 1 calc R U . . .
H13C H 0.437329 0.169121 0.503157 0.059 Uiso 1 1 calc R U . . .
C6 C 0.2176(19) 0.6112(11) 0.4139(6) 0.042(4) Uani 1 1 d . . . . .
H6 H 0.181381 0.673097 0.400847 0.050 Uiso 1 1 calc R U . . .
C31 C 0.6302(18) 0.9850(11) 0.1654(5) 0.034(3) Uani 1 1 d . . . . .
C3 C 0.2338(16) 0.4731(12) 0.5343(5) 0.032(3) Uani 1 1 d . . . . .
H3 H 0.194059 0.522055 0.558112 0.039 Uiso 1 1 calc R U . . .
C51 C 0.3413(19) 0.4885(11) 0.0559(6) 0.041(3) Uani 1 1 d . . . . .
H51A H 0.283355 0.417361 0.066848 0.061 Uiso 1 1 calc R U . . .
H51B H 0.460582 0.488458 0.054882 0.061 Uiso 1 1 calc R U . . .
H51C H 0.289845 0.496419 0.021543 0.061 Uiso 1 1 calc R U . . .
C5 C 0.1955(17) 0.5900(11) 0.4626(5) 0.035(3) Uani 1 1 d . . . . .
H5 H 0.149525 0.639515 0.484289 0.042 Uiso 1 1 calc R U . . .
C47 C 0.4321(16) 0.6216(12) 0.1416(5) 0.035(3) Uani 1 1 d . . . . .
C38 C 0.1950(15) 0.9635(11) -0.0323(5) 0.032(3) Uani 1 1 d . . . . .
H38 H 0.136236 1.003031 -0.054526 0.038 Uiso 1 1 calc R U . . .
C50 C 0.0450(16) 0.6253(12) 0.0511(5) 0.037(3) Uani 1 1 d . . . . .
H50A H 0.067606 0.582385 0.020018 0.056 Uiso 1 1 calc R U . . .
H50B H 0.024933 0.698157 0.042627 0.056 Uiso 1 1 calc R U . . .
H50C H -0.054798 0.582648 0.063966 0.056 Uiso 1 1 calc R U . . .
C4 C 0.2402(14) 0.4947(10) 0.4816(5) 0.029(3) Uani 1 1 d . . . . .
C36 C 0.2328(17) 1.1183(11) 0.0414(5) 0.035(3) Uani 1 1 d . . . . .
H36 H 0.165677 1.158670 0.022373 0.042 Uiso 1 1 calc R U . . .
C54 C 0.1123(18) 0.8000(12) 0.1542(5) 0.038(3) Uani 1 1 d . . . . .
H54A H 0.012183 0.788951 0.128830 0.057 Uiso 1 1 calc R U . . .
H54B H 0.175858 0.878486 0.157126 0.057 Uiso 1 1 calc R U . . .
H54C H 0.077539 0.783181 0.187838 0.057 Uiso 1 1 calc R U . . .
C32 C 0.6250(19) 1.0984(12) 0.1867(5) 0.041(4) Uani 1 1 d . . . . .
H32 H 0.698952 1.133997 0.216770 0.049 Uiso 1 1 calc R U . . .
C39 C 0.2217(16) 0.8615(12) -0.0496(5) 0.035(3) Uani 1 1 d . . . . .
H39 H 0.183531 0.830713 -0.084520 0.042 Uiso 1 1 calc R U . . .
C14 C 0.569(2) 0.3356(14) 0.3012(6) 0.050(4) Uani 1 1 d . . . . .
H14A H 0.587602 0.274555 0.321104 0.076 Uiso 1 1 calc R U . . .
H14B H 0.677958 0.385824 0.298438 0.076 Uiso 1 1 calc R U . . .
H14C H 0.513389 0.303468 0.266538 0.076 Uiso 1 1 calc R U . . .
C55 C 0.9348(19) 0.7294(14) 0.3062(6) 0.046(4) Uani 1 1 d . . . . .
C23 C 0.300(2) -0.0402(12) 0.4449(6) 0.044(4) Uani 1 1 d . . . . .
H23A H 0.249788 -0.025256 0.476605 0.067 Uiso 1 1 calc R U . . .
H23B H 0.422427 -0.024696 0.452708 0.067 Uiso 1 1 calc R U . . .
H23C H 0.256667 -0.119409 0.430449 0.067 Uiso 1 1 calc R U . . .
C10 C 0.4617(18) 0.4007(13) 0.3275(5) 0.042(4) Uani 1 1 d . . . . .
C43 C 0.7577(18) 0.9315(14) 0.1878(5) 0.045(4) Uani 1 1 d . . . . .
H43A H 0.759226 0.862804 0.165381 0.068 Uiso 1 1 calc R U . . .
H43B H 0.731777 0.912011 0.221921 0.068 Uiso 1 1 calc R U . . .
H43C H 0.868370 0.983750 0.191240 0.068 Uiso 1 1 calc R U . . .
C24 C 0.0102(17) 0.1026(12) 0.4473(5) 0.036(3) Uani 1 1 d . . . . .
H24A H -0.008032 0.179471 0.452364 0.055 Uiso 1 1 calc R U . . .
H24B H 0.066124 0.085460 0.479406 0.055 Uiso 1 1 calc R U . . .
H24C H -0.098500 0.048782 0.437870 0.055 Uiso 1 1 calc R U . . .
C7 C 0.2942(17) 0.5418(11) 0.3821(5) 0.033(3) Uani 1 1 d . . . . .
C16 C 0.2278(17) 0.1067(12) 0.3268(5) 0.037(3) Uani 1 1 d . . . . .
C8 C 0.348(2) 0.5675(13) 0.3340(5) 0.043(4) Uani 1 1 d . . . . .
H8 H 0.323330 0.631302 0.319471 0.052 Uiso 1 1 calc R U . . .
C53 C 0.4245(18) 0.7619(13) 0.2230(5) 0.039(3) Uani 1 1 d . . . . .
H53A H 0.349964 0.725751 0.246582 0.058 Uiso 1 1 calc R U . . .
H53B H 0.420321 0.841670 0.224175 0.058 Uiso 1 1 calc R U . . .
H53C H 0.540235 0.755977 0.233597 0.058 Uiso 1 1 calc R U . . .
C52 C 0.580(2) 0.5706(13) 0.1584(6) 0.046(4) Uani 1 1 d . . . . .
H52A H 0.662267 0.625937 0.182813 0.069 Uiso 1 1 calc R U . . .
H52B H 0.632829 0.549741 0.128079 0.069 Uiso 1 1 calc R U . . .
H52C H 0.539132 0.503099 0.174970 0.069 Uiso 1 1 calc R U . . .
C20 C -0.0188(18) 0.2038(13) 0.3407(6) 0.041(3) Uani 1 1 d . . . . .
H20A H 0.028922 0.259345 0.318473 0.061 Uiso 1 1 calc R U . . .
H20B H -0.052665 0.242776 0.370973 0.061 Uiso 1 1 calc R U . . .
H20C H -0.117471 0.150675 0.321408 0.061 Uiso 1 1 calc R U . . .
C21 C 0.238(2) 0.1219(16) 0.2720(6) 0.058(5) Uani 1 1 d . . . . .
H21A H 0.140626 0.071379 0.250682 0.087 Uiso 1 1 calc R U . . .
H21B H 0.341950 0.104069 0.261741 0.087 Uiso 1 1 calc R U . . .
H21C H 0.237209 0.200394 0.267113 0.087 Uiso 1 1 calc R U . . .
C22 C 0.4585(19) -0.0119(14) 0.3401(7) 0.057(5) Uani 1 1 d . . . . .
H22A H 0.410335 -0.090315 0.325188 0.085 Uiso 1 1 calc R U . . .
H22B H 0.540688 -0.010575 0.370133 0.085 Uiso 1 1 calc R U . . .
H22C H 0.514541 0.029975 0.314295 0.085 Uiso 1 1 calc R U . . .
C56 C -0.011(2) 0.4306(14) 0.2095(7) 0.052(4) Uani 1 1 d . . . . .
C17 C 0.3217(16) 0.0414(11) 0.3565(6) 0.036(3) Uani 1 1 d . . . . .
C9 C 0.4343(19) 0.5014(13) 0.3090(5) 0.044(4) Uani 1 1 d . . . . .
H9 H 0.477824 0.522710 0.278242 0.053 Uiso 1 1 calc R U . . .
C37 C 0.2549(15) 1.0102(11) 0.0189(5) 0.029(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh2 N3 2.126(10) . ?
Rh2 C49 2.129(12) . ?
Rh2 N4 2.138(9) . ?
Rh2 C46 2.141(13) . ?
Rh2 C45 2.159(13) . ?
Rh2 C47 2.163(13) . ?
Rh2 C48 2.169(12) . ?
Rh2 Cl2 2.388(3) . ?
Rh1 N2 2.121(10) . ?
Rh1 N1 2.122(10) . ?
Rh1 C15 2.146(13) . ?
Rh1 C18 2.149(13) . ?
Rh1 C17 2.185(13) . ?
Rh1 C19 2.189(13) . ?
Rh1 C16 2.202(12) . ?
Rh1 Cl1 2.388(3) . ?
S1 O2 1.420(10) . ?
S1 O1 1.428(11) . ?
S1 O3 1.439(11) . ?
S1 C55 1.789(16) . ?
S2 O6 1.421(11) . ?
S2 O5 1.439(11) . ?
S2 O4 1.444(11) . ?
S2 C56 1.828(17) . ?
N1 C1 1.337(15) . ?
N1 C12 1.368(15) . ?
N3 C31 1.342(16) . ?
N3 C42 1.381(15) . ?
N4 C40 1.348(15) . ?
N4 C41 1.369(15) . ?
F5 C56 1.351(18) . ?
N2 C10 1.346(17) . ?
N2 C11 1.371(17) . ?
C42 C34 1.409(17) . ?
C42 C41 1.411(17) . ?
F4 C56 1.323(18) . ?
C11 C12 1.412(18) . ?
C11 C7 1.416(18) . ?
C12 C4 1.387(17) . ?
C1 C2 1.399(18) . ?
C1 C13 1.479(18) . ?
F6 C56 1.31(2) . ?
C41 C37 1.395(17) . ?
C19 C15 1.441(18) . ?
C19 C18 1.449(18) . ?
C19 C24 1.468(19) . ?
C45 C49 1.417(17) . ?
C45 C46 1.447(17) . ?
C45 C50 1.489(17) . ?
F3 C55 1.368(17) . ?
F2 C55 1.332(18) . ?
F1 C55 1.332(19) . ?
C48 C47 1.396(19) . ?
C48 C49 1.455(17) . ?
C48 C53 1.513(17) . ?
C33 C32 1.33(2) . ?
C33 C34 1.410(19) . ?
C33 H33 0.9500 . ?
C40 C39 1.407(18) . ?
C40 C44 1.495(18) . ?
C49 C54 1.507(17) . ?
C15 C16 1.423(19) . ?
C15 C20 1.489(18) . ?
C46 C47 1.447(19) . ?
C46 C51 1.474(18) . ?
C2 C3 1.363(19) . ?
C2 H2 0.9500 . ?
C18 C17 1.473(19) . ?
C18 C23 1.506(18) . ?
C34 C35 1.397(19) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C35 C36 1.37(2) . ?
C35 H35 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C6 C5 1.35(2) . ?
C6 C7 1.41(2) . ?
C6 H6 0.9500 . ?
C31 C43 1.45(2) . ?
C31 C32 1.45(2) . ?
C3 C4 1.438(18) . ?
C3 H3 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C5 C4 1.413(18) . ?
C5 H5 0.9500 . ?
C47 C52 1.520(18) . ?
C38 C39 1.354(19) . ?
C38 C37 1.404(18) . ?
C38 H38 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C36 C37 1.447(18) . ?
C36 H36 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C32 H32 0.9500 . ?
C39 H39 0.9500 . ?
C14 C10 1.48(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C10 C9 1.42(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C7 C8 1.418(19) . ?
C16 C17 1.449(19) . ?
C16 C21 1.47(2) . ?
C8 C9 1.35(2) . ?
C8 H8 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C17 1.488(19) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C9 H9 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Rh2 C49 98.7(4) . . ?
N3 Rh2 N4 76.8(4) . . ?
C49 Rh2 N4 106.2(4) . . ?
N3 Rh2 C46 161.1(4) . . ?
C49 Rh2 C46 65.7(5) . . ?
N4 Rh2 C46 116.7(5) . . ?
N3 Rh2 C45 132.1(4) . . ?
C49 Rh2 C45 38.6(5) . . ?
N4 Rh2 C45 93.6(4) . . ?
C46 Rh2 C45 39.3(5) . . ?
N3 Rh2 C47 125.8(5) . . ?
C49 Rh2 C47 65.4(5) . . ?
N4 Rh2 C47 155.8(5) . . ?
C46 Rh2 C47 39.3(5) . . ?
C45 Rh2 C47 65.4(5) . . ?
N3 Rh2 C48 96.7(4) . . ?
C49 Rh2 C48 39.6(4) . . ?
N4 Rh2 C48 144.6(4) . . ?
C46 Rh2 C48 64.5(5) . . ?
C45 Rh2 C48 64.7(5) . . ?
C47 Rh2 C48 37.6(5) . . ?
N3 Rh2 Cl2 93.8(3) . . ?
C49 Rh2 Cl2 159.4(4) . . ?
N4 Rh2 Cl2 92.5(3) . . ?
C46 Rh2 Cl2 98.5(3) . . ?
C45 Rh2 Cl2 133.8(4) . . ?
C47 Rh2 Cl2 94.0(4) . . ?
C48 Rh2 Cl2 122.8(3) . . ?
N2 Rh1 N1 77.1(4) . . ?
N2 Rh1 C15 97.8(4) . . ?
N1 Rh1 C15 109.4(4) . . ?
N2 Rh1 C18 161.8(4) . . ?
N1 Rh1 C18 113.4(5) . . ?
C15 Rh1 C18 65.1(5) . . ?
N2 Rh1 C17 128.9(5) . . ?
N1 Rh1 C17 153.1(5) . . ?
C15 Rh1 C17 64.8(5) . . ?
C18 Rh1 C17 39.7(5) . . ?
N2 Rh1 C19 129.5(4) . . ?
N1 Rh1 C19 93.1(4) . . ?
C15 Rh1 C19 38.8(5) . . ?
C18 Rh1 C19 39.0(5) . . ?
C17 Rh1 C19 65.7(5) . . ?
N2 Rh1 C16 97.7(5) . . ?
N1 Rh1 C16 146.9(5) . . ?
C15 Rh1 C16 38.2(5) . . ?
C18 Rh1 C16 65.3(5) . . ?
C17 Rh1 C16 38.6(5) . . ?
C19 Rh1 C16 64.8(5) . . ?
N2 Rh1 Cl1 92.4(3) . . ?
N1 Rh1 Cl1 91.6(3) . . ?
C15 Rh1 Cl1 158.2(4) . . ?
C18 Rh1 Cl1 101.8(3) . . ?
C17 Rh1 Cl1 93.8(3) . . ?
C19 Rh1 Cl1 137.8(4) . . ?
C16 Rh1 Cl1 121.4(4) . . ?
O2 S1 O1 115.6(7) . . ?
O2 S1 O3 115.6(7) . . ?
O1 S1 O3 114.7(7) . . ?
O2 S1 C55 101.4(7) . . ?
O1 S1 C55 103.1(7) . . ?
O3 S1 C55 103.8(8) . . ?
O6 S2 O5 116.0(7) . . ?
O6 S2 O4 115.4(7) . . ?
O5 S2 O4 114.6(7) . . ?
O6 S2 C56 103.8(8) . . ?
O5 S2 C56 103.0(7) . . ?
O4 S2 C56 101.1(8) . . ?
C1 N1 C12 117.7(10) . . ?
C1 N1 Rh1 130.9(8) . . ?
C12 N1 Rh1 110.8(8) . . ?
C31 N3 C42 119.6(11) . . ?
C31 N3 Rh2 129.5(9) . . ?
C42 N3 Rh2 110.1(8) . . ?
C40 N4 C41 119.0(10) . . ?
C40 N4 Rh2 130.0(8) . . ?
C41 N4 Rh2 110.0(7) . . ?
C10 N2 C11 118.2(12) . . ?
C10 N2 Rh1 130.8(10) . . ?
C11 N2 Rh1 109.9(8) . . ?
N3 C42 C34 123.1(12) . . ?
N3 C42 C41 116.2(11) . . ?
C34 C42 C41 120.7(11) . . ?
N2 C11 C12 117.1(12) . . ?
N2 C11 C7 123.6(12) . . ?
C12 C11 C7 119.1(12) . . ?
N1 C12 C4 123.9(11) . . ?
N1 C12 C11 116.4(11) . . ?
C4 C12 C11 119.5(11) . . ?
N1 C1 C2 122.2(12) . . ?
N1 C1 C13 118.3(11) . . ?
C2 C1 C13 119.5(12) . . ?
N4 C41 C37 122.6(10) . . ?
N4 C41 C42 117.3(10) . . ?
C37 C41 C42 119.8(11) . . ?
C15 C19 C18 106.2(12) . . ?
C15 C19 C24 128.1(12) . . ?
C18 C19 C24 125.7(12) . . ?
C15 C19 Rh1 69.0(7) . . ?
C18 C19 Rh1 69.0(7) . . ?
C24 C19 Rh1 126.4(9) . . ?
C49 C45 C46 107.9(11) . . ?
C49 C45 C50 125.6(12) . . ?
C46 C45 C50 126.4(12) . . ?
C49 C45 Rh2 69.6(7) . . ?
C46 C45 Rh2 69.7(7) . . ?
C50 C45 Rh2 129.1(10) . . ?
C47 C48 C49 108.8(11) . . ?
C47 C48 C53 128.4(11) . . ?
C49 C48 C53 122.6(12) . . ?
C47 C48 Rh2 71.0(7) . . ?
C49 C48 Rh2 68.8(6) . . ?
C53 C48 Rh2 129.1(9) . . ?
C32 C33 C34 122.2(12) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 H33 118.9 . . ?
N4 C40 C39 119.9(12) . . ?
N4 C40 C44 119.5(11) . . ?
C39 C40 C44 120.7(11) . . ?
C45 C49 C48 107.5(11) . . ?
C45 C49 C54 127.5(12) . . ?
C48 C49 C54 124.6(11) . . ?
C45 C49 Rh2 71.8(7) . . ?
C48 C49 Rh2 71.7(7) . . ?
C54 C49 Rh2 127.6(9) . . ?
C16 C15 C19 110.4(11) . . ?
C16 C15 C20 125.4(12) . . ?
C19 C15 C20 123.7(12) . . ?
C16 C15 Rh1 73.0(7) . . ?
C19 C15 Rh1 72.2(7) . . ?
C20 C15 Rh1 127.7(9) . . ?
C47 C46 C45 107.5(11) . . ?
C47 C46 C51 124.6(12) . . ?
C45 C46 C51 127.3(13) . . ?
C47 C46 Rh2 71.2(7) . . ?
C45 C46 Rh2 71.0(7) . . ?
C51 C46 Rh2 129.8(9) . . ?
C3 C2 C1 120.4(13) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C19 C18 C17 108.5(11) . . ?
C19 C18 C23 127.6(13) . . ?
C17 C18 C23 122.9(12) . . ?
C19 C18 Rh1 72.0(7) . . ?
C17 C18 Rh1 71.4(7) . . ?
C23 C18 Rh1 131.3(9) . . ?
C35 C34 C42 118.8(13) . . ?
C35 C34 C33 125.5(13) . . ?
C42 C34 C33 115.2(12) . . ?
C40 C44 H44A 109.5 . . ?
C40 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C40 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C36 C35 C34 121.6(12) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C1 C13 H13A 109.5 . . ?
C1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C6 C7 120.5(13) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
N3 C31 C43 122.3(12) . . ?
N3 C31 C32 118.3(12) . . ?
C43 C31 C32 119.3(13) . . ?
C2 C3 C4 118.9(12) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C6 C5 C4 120.4(13) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C48 C47 C46 108.1(10) . . ?
C48 C47 C52 129.2(13) . . ?
C46 C47 C52 122.6(13) . . ?
C48 C47 Rh2 71.4(7) . . ?
C46 C47 Rh2 69.6(7) . . ?
C52 C47 Rh2 127.3(10) . . ?
C39 C38 C37 119.2(12) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C12 C4 C5 120.4(12) . . ?
C12 C4 C3 116.7(11) . . ?
C5 C4 C3 123.0(12) . . ?
C35 C36 C37 119.8(12) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C33 C32 C31 120.7(13) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C38 C39 C40 121.5(12) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F2 C55 F1 108.6(13) . . ?
F2 C55 F3 105.4(14) . . ?
F1 C55 F3 107.4(13) . . ?
F2 C55 S1 112.9(11) . . ?
F1 C55 S1 111.7(12) . . ?
F3 C55 S1 110.5(10) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C10 C9 120.3(14) . . ?
N2 C10 C14 120.0(14) . . ?
C9 C10 C14 119.5(13) . . ?
C31 C43 H43A 109.5 . . ?
C31 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C31 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C6 C7 C11 119.4(12) . . ?
C6 C7 C8 124.5(13) . . ?
C11 C7 C8 116.0(13) . . ?
C15 C16 C17 107.8(12) . . ?
C15 C16 C21 126.0(13) . . ?
C17 C16 C21 125.7(14) . . ?
C15 C16 Rh1 68.8(7) . . ?
C17 C16 Rh1 70.1(7) . . ?
C21 C16 Rh1 132.6(11) . . ?
C9 C8 C7 119.9(14) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F6 C56 F4 108.7(15) . . ?
F6 C56 F5 106.5(13) . . ?
F4 C56 F5 107.3(14) . . ?
F6 C56 S2 111.2(12) . . ?
F4 C56 S2 112.0(11) . . ?
F5 C56 S2 110.9(11) . . ?
C16 C17 C18 106.8(11) . . ?
C16 C17 C22 127.2(14) . . ?
C18 C17 C22 126.0(14) . . ?
C16 C17 Rh1 71.4(7) . . ?
C18 C17 Rh1 68.8(7) . . ?
C22 C17 Rh1 125.9(10) . . ?
C8 C9 C10 121.5(13) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C41 C37 C38 117.7(11) . . ?
C41 C37 C36 118.6(12) . . ?
C38 C37 C36 123.8(12) . . ?

_refine_diff_density_max         2.174
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.196



####################################################################### 
# 
# 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_V_RucymneoCl_CF3SO3
_database_code_depnum_ccdc_archive 'CCDC 2038633'
loop_
_audit_author_name
_audit_author_address
'Nora Veronika May'
;Research Centre for Natural Sciences, Hungarian Academy of Sciences
Hungary
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'Chloro-(-(η6- 1-Methyl-4-(propan-2-yl)benzene)-( 2,9-dimethyl-1,10-phenanthroline )- rutenium(II) trifluoromethanesulfonate'

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H26 Cl N2 Ru, C F3 O3 S'
_chemical_formula_sum            'C25 H26 Cl F3 N2 O3 Ru S'
_chemical_formula_weight         628.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.0253(3)
_cell_length_b                   10.9947(4)
_cell_length_c                   29.1638(11)
_cell_angle_alpha                90
_cell_angle_beta                 94.356(7)
_cell_angle_gamma                90
_cell_volume                     2565.86(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    47302
_cell_measurement_theta_min      3.000
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    0.849
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_process_details   
;
  NUMABS, Numerical Absorption correction Program (T.Higashi, 2011)
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       RX
_diffrn_measurement_device       RAXIS-RAPID
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       dtprofit.ref
_diffrn_reflns_number            61133
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.998
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5755
_reflns_number_gt                4432
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_data_reduction        'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae, 2006)'
_computing_publication_material  'PLATON (Spek, 2009)'
# Spek, A. L. (2009). Acta Cryst. D65, 148--155. 
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0610P)²+5.8447P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5755
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1492
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.64025(5) 0.27047(4) 0.10975(2) 0.03469(14) Uani 1 1 d . . . . .
Cl1 Cl 0.36229(18) 0.30359(13) 0.07535(5) 0.0480(3) Uani 1 1 d . . . . .
N2 N 0.7196(6) 0.3077(4) 0.04347(14) 0.0392(10) Uani 1 1 d . . . . .
N1 N 0.6252(5) 0.0967(4) 0.07808(13) 0.0350(9) Uani 1 1 d . . . . .
C11 C 0.7570(6) 0.2041(5) 0.01997(16) 0.0382(11) Uani 1 1 d . . . . .
C22 C 0.4488(12) 0.4702(10) 0.2360(3) 0.105(3) Uani 1 1 d . . . . .
H22A H 0.466125 0.395871 0.252937 0.158 Uiso 1 1 calc R U . . .
H22B H 0.350962 0.510432 0.245463 0.158 Uiso 1 1 calc R U . . .
H22C H 0.544160 0.522174 0.241770 0.158 Uiso 1 1 calc R U . . .
C9 C 0.8159(8) 0.4221(6) -0.0188(2) 0.0546(15) Uani 1 1 d . . . . .
H9 H 0.832917 0.497716 -0.031901 0.066 Uiso 1 1 calc R U . . .
C6 C 0.8607(7) 0.0942(6) -0.04481(19) 0.0484(14) Uani 1 1 d . . . . .
H6 H 0.915268 0.094931 -0.071827 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6015(7) 0.2500(5) 0.18321(17) 0.0442(13) Uani 1 1 d . . . . .
H16 H 0.517656 0.208984 0.197234 0.053 Uiso 1 1 calc R U . . .
C20 C 0.7098(8) 0.4332(5) 0.15190(18) 0.0521(15) Uani 1 1 d . . . . .
H20 H 0.700913 0.515403 0.144647 0.063 Uiso 1 1 calc R U . . .
C15 C 0.5818(8) 0.3756(6) 0.17273(18) 0.0503(14) Uani 1 1 d . . . . .
C12 C 0.7050(6) 0.0916(4) 0.03848(16) 0.0346(11) Uani 1 1 d . . . . .
C1 C 0.5550(6) -0.0063(4) 0.09259(16) 0.0363(11) Uani 1 1 d . . . . .
C13 C 0.4513(7) -0.0036(5) 0.13303(19) 0.0461(13) Uani 1 1 d . . . . .
H13A H 0.517276 -0.030468 0.159959 0.069 Uiso 1 1 calc R U . . .
H13B H 0.356700 -0.056408 0.127403 0.069 Uiso 1 1 calc R U . . .
H13C H 0.413204 0.077957 0.137703 0.069 Uiso 1 1 calc R U . . .
C5 C 0.8122(7) -0.0112(6) -0.02771(19) 0.0482(14) Uani 1 1 d . . . . .
H5 H 0.832768 -0.083104 -0.043127 0.058 Uiso 1 1 calc R U . . .
C21 C 0.4248(10) 0.4415(7) 0.1842(2) 0.0688(19) Uani 1 1 d . . . . .
H21 H 0.332104 0.383602 0.179844 0.083 Uiso 1 1 calc R U . . .
C2 C 0.5770(7) -0.1163(5) 0.06978(19) 0.0464(13) Uani 1 1 d . . . . .
H2 H 0.530963 -0.186980 0.080970 0.056 Uiso 1 1 calc R U . . .
C3 C 0.6630(8) -0.1224(5) 0.03203(19) 0.0483(14) Uani 1 1 d . . . . .
H3 H 0.678977 -0.196815 0.017852 0.058 Uiso 1 1 calc R U . . .
C10 C 0.7408(7) 0.4158(5) 0.02343(18) 0.0439(13) Uani 1 1 d . . . . .
C18 C 0.8778(7) 0.2449(5) 0.15209(18) 0.0443(13) Uani 1 1 d . . . . .
C4 C 0.7282(7) -0.0161(5) 0.01431(18) 0.0416(12) Uani 1 1 d . . . . .
C24 C 1.0311(8) 0.1754(7) 0.1415(3) 0.0690(18) Uani 1 1 d . . . . .
H24A H 1.078859 0.211714 0.115585 0.104 Uiso 1 1 calc R U . . .
H24B H 1.001382 0.092574 0.134464 0.104 Uiso 1 1 calc R U . . .
H24C H 1.111088 0.177554 0.167693 0.104 Uiso 1 1 calc R U . . .
C17 C 0.7453(7) 0.1870(5) 0.17275(16) 0.0429(12) Uani 1 1 d . . . . .
H17 H 0.753882 0.104556 0.179587 0.024(12) Uiso 1 1 calc R . . . .
C23 C 0.3782(11) 0.5525(8) 0.1550(3) 0.097(3) Uani 1 1 d . . . . .
H23A H 0.467413 0.610843 0.158148 0.145 Uiso 1 1 calc R U . . .
H23B H 0.278082 0.588199 0.165048 0.145 Uiso 1 1 calc R U . . .
H23C H 0.359806 0.528726 0.123352 0.145 Uiso 1 1 calc R U . . .
C14 C 0.6841(9) 0.5295(5) 0.0449(2) 0.0594(17) Uani 1 1 d . . . . .
H14A H 0.592113 0.511640 0.063045 0.089 Uiso 1 1 calc R U . . .
H14B H 0.649085 0.586922 0.021345 0.089 Uiso 1 1 calc R U . . .
H14C H 0.774435 0.563371 0.064310 0.089 Uiso 1 1 calc R U . . .
C19 C 0.8542(7) 0.3673(5) 0.14158(18) 0.0478(14) Uani 1 1 d . . . . .
H19 H 0.937176 0.407943 0.127067 0.057 Uiso 1 1 calc R U . . .
C7 C 0.8299(7) 0.2063(5) -0.02213(17) 0.0422(12) Uani 1 1 d . . . . .
C8 C 0.8638(8) 0.3207(6) -0.04057(19) 0.0532(15) Uani 1 1 d . . . . .
H8 H 0.918493 0.326849 -0.067465 0.064 Uiso 1 1 calc R U . . .
S1 S 0.1153(3) 0.28147(17) 0.33763(6) 0.0697(5) Uani 1 1 d . . . . .
F1 F -0.0092(16) 0.1604(9) 0.2684(3) 0.221(5) Uani 1 1 d . . . . .
F2 F 0.0336(12) 0.3418(9) 0.2534(2) 0.203(4) Uani 1 1 d . . . . .
F3 F -0.1598(12) 0.2895(11) 0.2913(4) 0.241(6) Uani 1 1 d . . . . .
O1 O 0.1123(13) 0.3967(6) 0.3503(3) 0.179(5) Uani 1 1 d . . . . .
O2 O 0.2858(10) 0.2559(8) 0.3239(4) 0.159(3) Uani 1 1 d . . . . .
O3 O 0.0711(9) 0.1859(6) 0.36456(19) 0.105(2) Uani 1 1 d . . . . .
C25 C 0.012(2) 0.2597(12) 0.2831(4) 0.134(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 2.120(4) . ?
Ru1 N1 2.121(4) . ?
Ru1 C17 2.166(5) . ?
Ru1 C19 2.168(5) . ?
Ru1 C16 2.200(5) . ?
Ru1 C18 2.209(5) . ?
Ru1 C20 2.218(5) . ?
Ru1 C15 2.250(5) . ?
Ru1 Cl1 2.4032(15) . ?
N2 C10 1.341(7) . ?
N2 C11 1.374(7) . ?
N1 C1 1.348(6) . ?
N1 C12 1.364(6) . ?
C11 C7 1.400(7) . ?
C11 C12 1.425(7) . ?
C22 C21 1.540(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C9 C8 1.353(9) . ?
C9 C10 1.413(8) . ?
C9 H9 0.9300 . ?
C6 C5 1.332(8) . ?
C6 C7 1.429(8) . ?
C6 H6 0.9300 . ?
C16 C17 1.399(8) . ?
C16 C15 1.421(8) . ?
C16 H16 0.9300 . ?
C20 C15 1.385(8) . ?
C20 C19 1.419(8) . ?
C20 H20 0.9300 . ?
C15 C21 1.512(9) . ?
C12 C4 1.397(7) . ?
C1 C2 1.398(7) . ?
C1 C13 1.495(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C5 C4 1.444(8) . ?
C5 H5 0.9300 . ?
C21 C23 1.519(11) . ?
C21 H21 0.9800 . ?
C2 C3 1.345(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.396(8) . ?
C3 H3 0.9300 . ?
C10 C14 1.485(8) . ?
C18 C19 1.389(8) . ?
C18 C17 1.413(8) . ?
C18 C24 1.500(9) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C17 H17 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C19 H19 0.9300 . ?
C7 C8 1.403(8) . ?
C8 H8 0.9300 . ?
S1 O1 1.321(7) . ?
S1 O3 1.375(6) . ?
S1 O2 1.481(8) . ?
S1 C25 1.753(10) . ?
F1 C25 1.181(14) . ?
F2 C25 1.272(12) . ?
F3 C25 1.454(19) . ?

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
N2 Ru1 N1 77.76(15) . . ?
N2 Ru1 C17 136.93(19) . . ?
N1 Ru1 C17 89.63(18) . . ?
N2 Ru1 C19 90.72(18) . . ?
N1 Ru1 C19 130.2(2) . . ?
C17 Ru1 C19 66.4(2) . . ?
N2 Ru1 C16 169.13(18) . . ?
N1 Ru1 C16 108.91(18) . . ?
C17 Ru1 C16 37.4(2) . . ?
C19 Ru1 C16 78.4(2) . . ?
N2 Ru1 C18 103.18(18) . . ?
N1 Ru1 C18 98.46(17) . . ?
C17 Ru1 C18 37.7(2) . . ?
C19 Ru1 C18 37.0(2) . . ?
C16 Ru1 C18 67.8(2) . . ?
N2 Ru1 C20 105.62(19) . . ?
N1 Ru1 C20 166.2(2) . . ?
C17 Ru1 C20 78.8(2) . . ?
C19 Ru1 C20 37.7(2) . . ?
C16 Ru1 C20 65.9(2) . . ?
C18 Ru1 C20 67.8(2) . . ?
N2 Ru1 C15 137.80(19) . . ?
N1 Ru1 C15 144.06(19) . . ?
C17 Ru1 C15 67.5(2) . . ?
C19 Ru1 C15 66.8(2) . . ?
C16 Ru1 C15 37.2(2) . . ?
C18 Ru1 C15 80.4(2) . . ?
C20 Ru1 C15 36.1(2) . . ?
N2 Ru1 Cl1 85.63(13) . . ?
N1 Ru1 Cl1 86.24(12) . . ?
C17 Ru1 Cl1 135.01(15) . . ?
C19 Ru1 Cl1 141.65(17) . . ?
C16 Ru1 Cl1 103.11(16) . . ?
C18 Ru1 Cl1 170.69(14) . . ?
C20 Ru1 Cl1 107.19(18) . . ?
C15 Ru1 Cl1 91.05(16) . . ?
C10 N2 C11 118.5(4) . . ?
C10 N2 Ru1 128.7(4) . . ?
C11 N2 Ru1 112.8(3) . . ?
C1 N1 C12 117.7(4) . . ?
C1 N1 Ru1 129.2(3) . . ?
C12 N1 Ru1 113.0(3) . . ?
N2 C11 C7 123.0(5) . . ?
N2 C11 C12 116.7(4) . . ?
C7 C11 C12 120.1(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C8 C9 C10 121.6(5) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C5 C6 C7 120.8(5) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C17 C16 C15 120.9(5) . . ?
C17 C16 Ru1 70.0(3) . . ?
C15 C16 Ru1 73.3(3) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
Ru1 C16 H16 129.7 . . ?
C15 C20 C19 120.3(6) . . ?
C15 C20 Ru1 73.2(3) . . ?
C19 C20 Ru1 69.2(3) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
Ru1 C20 H20 130.3 . . ?
C20 C15 C16 117.7(6) . . ?
C20 C15 C21 122.4(6) . . ?
C16 C15 C21 119.9(6) . . ?
C20 C15 Ru1 70.7(3) . . ?
C16 C15 Ru1 69.5(3) . . ?
C21 C15 Ru1 131.0(4) . . ?
N1 C12 C4 123.5(5) . . ?
N1 C12 C11 117.0(4) . . ?
C4 C12 C11 119.3(5) . . ?
N1 C1 C2 120.5(5) . . ?
N1 C1 C13 120.1(4) . . ?
C2 C1 C13 119.4(5) . . ?
C1 C13 H13A 109.5 . . ?
C1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C5 C4 121.2(5) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C15 C21 C23 115.8(6) . . ?
C15 C21 C22 105.7(6) . . ?
C23 C21 C22 113.1(7) . . ?
C15 C21 H21 107.3 . . ?
C23 C21 H21 107.3 . . ?
C22 C21 H21 107.3 . . ?
C3 C2 C1 121.6(5) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 119.4(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
N2 C10 C9 120.0(5) . . ?
N2 C10 C14 120.6(5) . . ?
C9 C10 C14 119.4(5) . . ?
C19 C18 C17 115.9(5) . . ?
C19 C18 C24 123.2(5) . . ?
C17 C18 C24 120.9(5) . . ?
C19 C18 Ru1 69.9(3) . . ?
C17 C18 Ru1 69.5(3) . . ?
C24 C18 Ru1 129.5(4) . . ?
C3 C4 C12 117.0(5) . . ?
C3 C4 C5 123.9(5) . . ?
C12 C4 C5 119.1(5) . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C16 C17 C18 122.0(5) . . ?
C16 C17 Ru1 72.6(3) . . ?
C18 C17 Ru1 72.8(3) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
Ru1 C17 H17 127.8 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C19 C20 123.2(5) . . ?
C18 C19 Ru1 73.1(3) . . ?
C20 C19 Ru1 73.0(3) . . ?
C18 C19 H19 118.4 . . ?
C20 C19 H19 118.4 . . ?
Ru1 C19 H19 127.7 . . ?
C11 C7 C8 117.2(5) . . ?
C11 C7 C6 119.3(5) . . ?
C8 C7 C6 123.4(5) . . ?
C9 C8 C7 119.2(5) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
O1 S1 O3 124.2(6) . . ?
O1 S1 O2 107.2(6) . . ?
O3 S1 O2 107.0(5) . . ?
O1 S1 C25 111.5(6) . . ?
O3 S1 C25 106.8(5) . . ?
O2 S1 C25 96.5(7) . . ?
F1 C25 F2 115.5(12) . . ?
F1 C25 F3 99.0(11) . . ?
F2 C25 F3 97.6(13) . . ?
F1 C25 S1 120.1(11) . . ?
F2 C25 S1 116.2(8) . . ?
F3 C25 S1 102.1(10) . . ?

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
C10 N2 C11 C7 5.8(7) . . . . ?
Ru1 N2 C11 C7 -172.5(4) . . . . ?
C10 N2 C11 C12 -169.0(5) . . . . ?
Ru1 N2 C11 C12 12.7(5) . . . . ?
C19 C20 C15 C16 0.2(8) . . . . ?
Ru1 C20 C15 C16 52.9(4) . . . . ?
C19 C20 C15 C21 -179.6(5) . . . . ?
Ru1 C20 C15 C21 -126.9(5) . . . . ?
C19 C20 C15 Ru1 -52.7(4) . . . . ?
C17 C16 C15 C20 -0.1(7) . . . . ?
Ru1 C16 C15 C20 -53.5(4) . . . . ?
C17 C16 C15 C21 179.7(5) . . . . ?
Ru1 C16 C15 C21 126.3(5) . . . . ?
C17 C16 C15 Ru1 53.4(4) . . . . ?
C1 N1 C12 C4 -4.9(7) . . . . ?
Ru1 N1 C12 C4 172.7(4) . . . . ?
C1 N1 C12 C11 171.0(4) . . . . ?
Ru1 N1 C12 C11 -11.4(5) . . . . ?
N2 C11 C12 N1 -0.9(7) . . . . ?
C7 C11 C12 N1 -175.9(4) . . . . ?
N2 C11 C12 C4 175.2(4) . . . . ?
C7 C11 C12 C4 0.3(7) . . . . ?
C12 N1 C1 C2 5.5(7) . . . . ?
Ru1 N1 C1 C2 -171.6(4) . . . . ?
C12 N1 C1 C13 -173.8(5) . . . . ?
Ru1 N1 C1 C13 9.1(7) . . . . ?
C7 C6 C5 C4 -0.4(8) . . . . ?
C20 C15 C21 C23 25.4(9) . . . . ?
C16 C15 C21 C23 -154.4(6) . . . . ?
Ru1 C15 C21 C23 -66.4(9) . . . . ?
C20 C15 C21 C22 -100.6(7) . . . . ?
C16 C15 C21 C22 79.6(8) . . . . ?
Ru1 C15 C21 C22 167.6(6) . . . . ?
N1 C1 C2 C3 -2.3(8) . . . . ?
C13 C1 C2 C3 177.0(5) . . . . ?
C1 C2 C3 C4 -1.9(8) . . . . ?
C11 N2 C10 C9 -6.3(8) . . . . ?
Ru1 N2 C10 C9 171.6(4) . . . . ?
C11 N2 C10 C14 173.0(5) . . . . ?
Ru1 N2 C10 C14 -9.1(8) . . . . ?
C8 C9 C10 N2 1.9(9) . . . . ?
C8 C9 C10 C14 -177.4(6) . . . . ?
C2 C3 C4 C12 2.5(8) . . . . ?
C2 C3 C4 C5 -175.5(5) . . . . ?
N1 C12 C4 C3 0.9(8) . . . . ?
C11 C12 C4 C3 -175.0(5) . . . . ?
N1 C12 C4 C5 179.0(5) . . . . ?
C11 C12 C4 C5 3.2(7) . . . . ?
C6 C5 C4 C3 174.9(6) . . . . ?
C6 C5 C4 C12 -3.1(8) . . . . ?
C15 C16 C17 C18 1.0(8) . . . . ?
Ru1 C16 C17 C18 55.9(4) . . . . ?
C15 C16 C17 Ru1 -54.9(4) . . . . ?
C19 C18 C17 C16 -1.9(7) . . . . ?
C24 C18 C17 C16 179.6(5) . . . . ?
Ru1 C18 C17 C16 -55.8(4) . . . . ?
C19 C18 C17 Ru1 53.9(4) . . . . ?
C24 C18 C17 Ru1 -124.6(5) . . . . ?
C17 C18 C19 C20 2.0(7) . . . . ?
C24 C18 C19 C20 -179.5(5) . . . . ?
Ru1 C18 C19 C20 55.7(5) . . . . ?
C17 C18 C19 Ru1 -53.7(4) . . . . ?
C24 C18 C19 Ru1 124.7(5) . . . . ?
C15 C20 C19 C18 -1.2(8) . . . . ?
Ru1 C20 C19 C18 -55.8(5) . . . . ?
C15 C20 C19 Ru1 54.6(5) . . . . ?
N2 C11 C7 C8 -0.5(8) . . . . ?
C12 C11 C7 C8 174.1(5) . . . . ?
N2 C11 C7 C6 -178.4(5) . . . . ?
C12 C11 C7 C6 -3.8(8) . . . . ?
C5 C6 C7 C11 3.9(8) . . . . ?
C5 C6 C7 C8 -173.8(6) . . . . ?
C10 C9 C8 C7 3.5(9) . . . . ?
C11 C7 C8 C9 -4.1(8) . . . . ?
C6 C7 C8 C9 173.7(6) . . . . ?
O1 S1 C25 F1 -173.5(15) . . . . ?
O3 S1 C25 F1 -34.9(18) . . . . ?
O2 S1 C25 F1 75.1(16) . . . . ?
O1 S1 C25 F2 39.4(17) . . . . ?
O3 S1 C25 F2 178.0(13) . . . . ?
O2 S1 C25 F2 -72.0(15) . . . . ?
O1 S1 C25 F3 -65.5(10) . . . . ?
O3 S1 C25 F3 73.1(9) . . . . ?
O2 S1 C25 F3 -176.8(8) . . . . ?

_refine_diff_density_max         1.170
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.104



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

data_III_Rudmb3_2CF3SO3_2H2O
_database_code_depnum_ccdc_archive 'CCDC 2038631'
loop_
_audit_author_name
_audit_author_address
'Nora Veronika May'
;Research Centre for Natural Sciences, Hungarian Academy of Sciences
Hungary
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
"tris-(4,4'-dimethyl-2,2'-bipyridine )- rutenium(II) bis(trifluoromethanesulfonate) dihydrate'"

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H36 N6 Ru, 2(C F3 O3 S), 2(H2 O)'

_chemical_formula_sum            'C38 H40 F6 N6 O8 Ru S2'
_chemical_formula_weight         987.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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                   13.1264(10)
_cell_length_b                   19.0317(11)
_cell_length_c                   17.1384(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.644(7)
_cell_angle_gamma                90
_cell_volume                     4252.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    126(2)
_cell_measurement_reflns_used    28914
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      68.33

_exptl_crystal_description       chunk
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             2016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    4.641
_shelx_estimated_absorpt_T_min   0.543
_shelx_estimated_absorpt_T_max   0.654
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.851824
_exptl_absorpt_correction_T_max  0.945815
_exptl_absorpt_process_details   
;
 T.Higashi, Numerical Absorption Correction, NUMABS, 2002
;
_diffrn_ambient_temperature      126(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Sealed Tube'
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID II'
_diffrn_radiation_detector       RX
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            39301
_diffrn_reflns_av_unetI/netI     0.1209
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.390
_diffrn_reflns_theta_max         68.302
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             7645
_reflns_number_gt                5021
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_cell_refinement       'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_data_reduction        'Crystal Clear V.1.4.1 (Rigaku/MSC, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
# Spek, A. L. (2009). Acta Cryst. D65, 148--155. 
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0763P)²+31.1655P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7645
_refine_ls_number_parameters     580
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0960
_refine_ls_wR_factor_ref         0.2322
_refine_ls_wR_factor_gt          0.1987
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.77067(5) 0.00930(3) 0.23614(4) 0.0372(2) Uani 1 1 d . . . . .
N1 N 0.8491(6) -0.0272(3) 0.1468(4) 0.0411(19) Uani 1 1 d . . . . .
N2 N 0.6723(5) 0.0365(4) 0.1378(5) 0.0423(19) Uani 1 1 d . . . . .
N3 N 0.6881(5) -0.0803(3) 0.2493(4) 0.0384(18) Uani 1 1 d . . . . .
N4 N 0.6737(6) 0.0404(3) 0.3157(4) 0.0387(18) Uani 1 1 d . . . . .
N5 N 0.8892(5) -0.0104(3) 0.3226(4) 0.0381(17) Uani 1 1 d . . . . .
N6 N 0.8548(5) 0.1003(3) 0.2339(4) 0.0402(18) Uani 1 1 d . . . . .
C1 C 0.9399(7) -0.0609(4) 0.1560(5) 0.040(2) Uani 1 1 d . . . . .
H1 H 0.974345 -0.067208 0.207363 0.056 Uiso 1 1 calc R U . . .
C2 C 0.9845(7) -0.0866(5) 0.0922(6) 0.044(2) Uani 1 1 d . . . . .
H2 H 1.047177 -0.111850 0.101209 0.061 Uiso 1 1 calc R U . . .
C3 C 0.9402(8) -0.0766(5) 0.0162(6) 0.047(2) Uani 1 1 d . . . . .
C4 C 0.8481(7) -0.0389(5) 0.0080(6) 0.048(2) Uani 1 1 d . . . . .
H4 H 0.814166 -0.030439 -0.043151 0.068 Uiso 1 1 calc R U . . .
C5 C 0.8051(7) -0.0136(4) 0.0722(6) 0.046(2) Uani 1 1 d . . . . .
C6 C 0.7096(7) 0.0248(4) 0.0684(5) 0.038(2) Uani 1 1 d . . . . .
C7 C 0.6578(8) 0.0504(5) -0.0014(6) 0.051(3) Uani 1 1 d . . . . .
H7 H 0.685546 0.042994 -0.049478 0.072 Uiso 1 1 calc R U . . .
C8 C 0.5662(8) 0.0866(5) -0.0014(6) 0.054(3) Uani 1 1 d . . . . .
C9 C 0.5275(8) 0.0940(5) 0.0696(7) 0.058(3) Uani 1 1 d . . . . .
H9 H 0.463158 0.116450 0.071402 0.081 Uiso 1 1 calc R U . . .
C10 C 0.5812(7) 0.0693(4) 0.1383(6) 0.044(2) Uani 1 1 d . . . . .
H10 H 0.553449 0.075457 0.186684 0.062 Uiso 1 1 calc R U . . .
C11 C 0.9852(8) -0.1070(5) -0.0534(6) 0.055(3) Uani 1 1 d . . . . .
H11A H 0.949726 -0.150931 -0.069422 0.077 Uiso 1 1 calc R U . . .
H11B H 1.058293 -0.116503 -0.038920 0.077 Uiso 1 1 calc R U . . .
H11C H 0.976732 -0.073471 -0.096998 0.077 Uiso 1 1 calc R U . . .
C12 C 0.5125(9) 0.1190(6) -0.0752(6) 0.070(3) Uani 1 1 d . . . . .
H12A H 0.449941 0.092399 -0.092260 0.098 Uiso 1 1 calc R U . . .
H12B H 0.558107 0.117799 -0.116621 0.098 Uiso 1 1 calc R U . . .
H12C H 0.494611 0.167802 -0.064779 0.098 Uiso 1 1 calc R U . . .
C13 C 0.7005(7) -0.1434(4) 0.2142(5) 0.038(2) Uani 1 1 d . . . . .
H13 H 0.754130 -0.147851 0.181727 0.054 Uiso 1 1 calc R U . . .
C14 C 0.6404(7) -0.2007(5) 0.2229(5) 0.044(2) Uani 1 1 d . . . . .
H14 H 0.653973 -0.243847 0.198293 0.061 Uiso 1 1 calc R U . . .
C15 C 0.5598(7) -0.1956(5) 0.2677(6) 0.049(3) Uani 1 1 d . . . . .
C16 C 0.5464(7) -0.1317(5) 0.3042(5) 0.042(2) Uani 1 1 d . . . . .
H16 H 0.493012 -0.126629 0.336841 0.059 Uiso 1 1 calc R U . . .
C17 C 0.6093(7) -0.0759(4) 0.2937(5) 0.036(2) Uani 1 1 d . . . . .
C18 C 0.6006(7) -0.0070(4) 0.3304(5) 0.036(2) Uani 1 1 d . . . . .
C19 C 0.5236(8) 0.0112(5) 0.3758(5) 0.049(2) Uani 1 1 d . . . . .
H19 H 0.472287 -0.022244 0.384128 0.068 Uiso 1 1 calc R U . . .
C20 C 0.5203(8) 0.0776(5) 0.4093(5) 0.048(2) Uani 1 1 d . . . . .
C21 C 0.6003(8) 0.1237(5) 0.3976(6) 0.052(3) Uani 1 1 d . . . . .
H21 H 0.603513 0.168807 0.421414 0.072 Uiso 1 1 calc R U . . .
C22 C 0.6742(8) 0.1035(5) 0.3515(5) 0.046(2) Uani 1 1 d . . . . .
H22 H 0.728086 0.135387 0.344552 0.065 Uiso 1 1 calc R U . . .
C23 C 0.4904(8) -0.2579(5) 0.2779(7) 0.066(3) Uani 1 1 d . . . . .
H23A H 0.518102 -0.299864 0.254777 0.093 Uiso 1 1 calc R U . . .
H23B H 0.421544 -0.248179 0.251614 0.093 Uiso 1 1 calc R U . . .
H23C H 0.486688 -0.265947 0.334028 0.093 Uiso 1 1 calc R U . . .
C24 C 0.4362(9) 0.0993(6) 0.4545(7) 0.073(3) Uani 1 1 d . . . . .
H24A H 0.385518 0.126549 0.420605 0.102 Uiso 1 1 calc R U . . .
H24B H 0.464086 0.128170 0.499284 0.102 Uiso 1 1 calc R U . . .
H24C H 0.403282 0.057442 0.473631 0.102 Uiso 1 1 calc R U . . .
C25 C 0.8983(6) -0.0671(4) 0.3702(5) 0.037(2) Uani 1 1 d . . . . .
H25 H 0.842951 -0.099478 0.368337 0.052 Uiso 1 1 calc R U . . .
C26 C 0.9848(7) -0.0795(5) 0.4210(5) 0.043(2) Uani 1 1 d . . . . .
H26 H 0.988851 -0.120653 0.452540 0.060 Uiso 1 1 calc R U . . .
C27 C 1.0663(7) -0.0330(4) 0.4272(5) 0.037(2) Uani 1 1 d . . . . .
C28 C 1.0541(7) 0.0271(4) 0.3806(5) 0.041(2) Uani 1 1 d . . . . .
H28 H 1.106711 0.061571 0.384095 0.057 Uiso 1 1 calc R U . . .
C29 C 0.9667(7) 0.0368(4) 0.3296(5) 0.037(2) Uani 1 1 d . . . . .
C30 C 0.9479(6) 0.0991(4) 0.2778(5) 0.037(2) Uani 1 1 d . . . . .
C31 C 1.0171(7) 0.1526(4) 0.2750(5) 0.044(2) Uani 1 1 d . . . . .
H31 H 1.081417 0.150231 0.306575 0.062 Uiso 1 1 calc R U . . .
C32 C 0.9943(7) 0.2104(5) 0.2266(6) 0.046(2) Uani 1 1 d . . . . .
C33 C 0.8972(7) 0.2120(5) 0.1839(6) 0.050(3) Uani 1 1 d . . . . .
H33 H 0.877242 0.251029 0.151175 0.070 Uiso 1 1 calc R U . . .
C34 C 0.8305(7) 0.1572(4) 0.1892(6) 0.047(3) Uani 1 1 d . . . . .
H34 H 0.764458 0.159509 0.160017 0.066 Uiso 1 1 calc R U . . .
C35 C 1.1653(7) -0.0473(5) 0.4782(5) 0.051(3) Uani 1 1 d . . . . .
H35A H 1.210417 -0.075512 0.448844 0.071 Uiso 1 1 calc R U . . .
H35B H 1.150983 -0.073145 0.525234 0.071 Uiso 1 1 calc R U . . .
H35C H 1.199037 -0.002749 0.493831 0.071 Uiso 1 1 calc R U . . .
C36 C 1.0694(8) 0.2688(5) 0.2207(6) 0.062(3) Uani 1 1 d . . . . .
H36A H 1.080336 0.275620 0.165594 0.087 Uiso 1 1 calc R U . . .
H36B H 1.134701 0.256918 0.251513 0.087 Uiso 1 1 calc R U . . .
H36C H 1.042330 0.312257 0.241144 0.087 Uiso 1 1 calc R U . . .
S1 S 1.2344(3) -0.11869(16) 0.2560(2) 0.0707(9) Uani 1 1 d . . . . .
O1 O 1.1285(5) -0.1155(4) 0.2712(5) 0.071(2) Uani 1 1 d . . . . .
O2 O 1.2506(8) -0.1503(5) 0.1828(6) 0.119(4) Uani 1 1 d . . . . .
O3 O 1.3039(6) -0.1386(4) 0.3238(5) 0.085(3) Uani 1 1 d . . . . .
F1 F 1.2669(5) 0.0104(4) 0.3075(4) 0.0806(19) Uani 1 1 d . . . . .
F2 F 1.3588(6) -0.0201(4) 0.2183(4) 0.088(2) Uani 1 1 d . . . . .
F3 F 1.1997(6) 0.0032(4) 0.1878(4) 0.099(2) Uani 1 1 d . . . . .
C37 C 1.2629(9) -0.0281(7) 0.2421(7) 0.068(3) Uani 1 1 d . . . . .
S2 S 0.8210(3) -0.27957(19) 0.03509(19) 0.0804(10) Uani 1 1 d D . . . .
O4A O 0.9230(15) -0.264(2) 0.0231(15) 0.076(2) Uani 0.5 1 d D U P A 1
O5A O 0.7909(11) -0.3509(7) -0.0061(9) 0.076(2) Uani 0.5 1 d D U P A 1
O6A O 0.7796(11) -0.2888(9) 0.1076(8) 0.076(2) Uani 0.5 1 d D U P A 1
O4B O 0.9186(15) -0.265(2) 0.0073(15) 0.076(2) Uani 0.5 1 d D U P A 2
O5B O 0.7997(12) -0.3409(8) 0.0679(10) 0.076(2) Uani 0.5 1 d D U P A 2
O6B O 0.8167(11) -0.2181(8) 0.0904(9) 0.076(2) Uani 0.5 1 d D U P A 2
C38 C 0.7321(8) -0.2390(6) -0.0317(7) 0.095(5) Uani 1 1 d D . . . .
F4A F 0.7274(10) -0.1669(6) 0.0047(11) 0.097(5) Uani 0.5 1 d D U P B 1
F5A F 0.6360(15) -0.247(3) -0.017(2) 0.054(7) Uani 0.5 1 d D U P B 1
F6A F 0.746(2) -0.2208(14) -0.1013(11) 0.108(8) Uani 0.5 1 d D U P B 1
F4B F 0.7384(12) -0.2956(10) -0.0931(10) 0.119(6) Uani 0.5 1 d D U P B 2
F5B F 0.7567(17) -0.1882(9) -0.0754(11) 0.075(6) Uani 0.5 1 d D U P B 2
F6B F 0.6320(15) -0.250(3) -0.039(2) 0.069(10) Uani 0.5 1 d D U P B 2
O7 O 0.6836(8) 0.2549(5) 0.0468(6) 0.117(3) Uani 1 1 d . U . . .
H7A H 0.686566 0.287855 0.087165 0.175 Uiso 1 1 d R U . . .
H7B H 0.734442 0.256511 0.009811 0.175 Uiso 1 1 d R U . . .
O8 O 0.8512(8) 0.2394(5) 0.4264(6) 0.135(4) Uani 1 1 d . U . . .
H8A H 0.819601 0.273357 0.392914 0.189 Uiso 1 1 d R U . . .
H8B H 0.921300 0.237943 0.442451 0.189 Uiso 1 1 d 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 N3 2.047(7) . ?
Ru1 N5 2.055(7) . ?
Ru1 N6 2.057(7) . ?
Ru1 N4 2.057(8) . ?
Ru1 N1 2.061(8) . ?
Ru1 N2 2.066(7) . ?
N1 C1 1.348(11) . ?
N1 C5 1.365(10) . ?
N2 C10 1.351(11) . ?
N2 C6 1.357(11) . ?
N3 C17 1.356(11) . ?
N3 C13 1.362(10) . ?
N4 C22 1.346(10) . ?
N4 C18 1.362(11) . ?
N5 C25 1.350(10) . ?
N5 C29 1.351(10) . ?
N6 C34 1.343(10) . ?
N6 C30 1.360(10) . ?
C1 C2 1.387(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(13) . ?
C3 C11 1.506(13) . ?
C4 C5 1.379(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.446(12) . ?
C6 C7 1.393(11) . ?
C7 C8 1.385(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(14) . ?
C8 C12 1.507(12) . ?
C9 C10 1.383(12) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.363(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(13) . ?
C15 C23 1.518(13) . ?
C16 C17 1.370(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.465(11) . ?
C18 C19 1.389(12) . ?
C19 C20 1.389(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.401(13) . ?
C20 C24 1.479(14) . ?
C21 C22 1.375(13) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.369(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(11) . ?
C27 C35 1.506(11) . ?
C28 C29 1.372(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.484(11) . ?
C30 C31 1.369(11) . ?
C31 C32 1.390(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(12) . ?
C32 C36 1.496(12) . ?
C33 C34 1.372(12) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
S1 O2 1.428(9) . ?
S1 O3 1.442(7) . ?
S1 O1 1.445(7) . ?
S1 C37 1.786(13) . ?
F1 C37 1.335(13) . ?
F2 C37 1.375(12) . ?
F3 C37 1.317(12) . ?
S2 O5B 1.340(13) . ?
S2 O4A 1.407(16) . ?
S2 O6A 1.423(13) . ?
S2 O4B 1.445(16) . ?
S2 O6B 1.511(13) . ?
S2 O5A 1.561(13) . ?
S2 C38 1.721(8) . ?
C38 F6A 1.275(16) . ?
C38 F5B 1.287(15) . ?
C38 F6B 1.321(18) . ?
C38 F5A 1.322(18) . ?
C38 F4A 1.512(14) . ?
C38 F4B 1.515(14) . ?
O7 H7A 0.9310 . ?
O7 H7B 0.9723 . ?
O8 H8A 0.9296 . ?
O8 H8B 0.9298 . ?

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
N3 Ru1 N5 97.7(3) . . ?
N3 Ru1 N6 174.8(3) . . ?
N5 Ru1 N6 78.7(3) . . ?
N3 Ru1 N4 77.9(3) . . ?
N5 Ru1 N4 92.8(3) . . ?
N6 Ru1 N4 98.3(3) . . ?
N3 Ru1 N1 96.8(3) . . ?
N5 Ru1 N1 94.1(3) . . ?
N6 Ru1 N1 87.4(3) . . ?
N4 Ru1 N1 171.7(3) . . ?
N3 Ru1 N2 90.5(3) . . ?
N5 Ru1 N2 169.4(3) . . ?
N6 Ru1 N2 93.5(3) . . ?
N4 Ru1 N2 95.3(3) . . ?
N1 Ru1 N2 78.3(3) . . ?
C1 N1 C5 118.1(8) . . ?
C1 N1 Ru1 125.8(6) . . ?
C5 N1 Ru1 116.0(6) . . ?
C10 N2 C6 119.4(8) . . ?
C10 N2 Ru1 125.5(6) . . ?
C6 N2 Ru1 114.8(5) . . ?
C17 N3 C13 116.1(7) . . ?
C17 N3 Ru1 117.3(5) . . ?
C13 N3 Ru1 126.5(6) . . ?
C22 N4 C18 118.2(8) . . ?
C22 N4 Ru1 126.0(7) . . ?
C18 N4 Ru1 115.8(5) . . ?
C25 N5 C29 117.7(7) . . ?
C25 N5 Ru1 126.0(6) . . ?
C29 N5 Ru1 116.2(5) . . ?
C34 N6 C30 118.0(7) . . ?
C34 N6 Ru1 126.6(6) . . ?
C30 N6 Ru1 115.2(5) . . ?
N1 C1 C2 121.6(8) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 121.7(9) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 115.5(9) . . ?
C2 C3 C11 122.3(9) . . ?
C4 C3 C11 122.1(9) . . ?
C5 C4 C3 121.8(9) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
N1 C5 C4 120.9(9) . . ?
N1 C5 C6 114.1(9) . . ?
C4 C5 C6 124.9(8) . . ?
N2 C6 C7 120.4(9) . . ?
N2 C6 C5 116.2(7) . . ?
C7 C6 C5 123.4(9) . . ?
C8 C7 C6 120.8(10) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C7 117.3(9) . . ?
C9 C8 C12 121.0(10) . . ?
C7 C8 C12 121.7(10) . . ?
C8 C9 C10 120.9(10) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
N2 C10 C9 121.1(9) . . ?
N2 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C3 C11 H11A 109.5 . . ?
C3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 123.8(9) . . ?
N3 C13 H13 118.1 . . ?
C14 C13 H13 118.1 . . ?
C13 C14 C15 119.7(9) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 117.2(9) . . ?
C14 C15 C23 121.3(9) . . ?
C16 C15 C23 121.5(10) . . ?
C17 C16 C15 120.6(9) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
N3 C17 C16 122.5(8) . . ?
N3 C17 C18 113.5(7) . . ?
C16 C17 C18 124.0(9) . . ?
N4 C18 C19 120.8(8) . . ?
N4 C18 C17 115.0(8) . . ?
C19 C18 C17 124.2(8) . . ?
C18 C19 C20 121.2(9) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C21 116.8(9) . . ?
C19 C20 C24 122.1(10) . . ?
C21 C20 C24 121.2(9) . . ?
C22 C21 C20 119.8(9) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
N4 C22 C21 123.0(9) . . ?
N4 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C15 C23 H23A 109.5 . . ?
C15 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C15 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C26 122.0(8) . . ?
N5 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C25 C26 C27 121.1(8) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C26 C27 C28 116.4(8) . . ?
C26 C27 C35 122.5(8) . . ?
C28 C27 C35 121.1(8) . . ?
C29 C28 C27 120.5(8) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
N5 C29 C28 122.2(8) . . ?
N5 C29 C30 114.0(7) . . ?
C28 C29 C30 123.8(8) . . ?
N6 C30 C31 121.6(8) . . ?
N6 C30 C29 114.9(7) . . ?
C31 C30 C29 123.4(7) . . ?
C30 C31 C32 120.9(8) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C33 116.7(8) . . ?
C31 C32 C36 122.0(8) . . ?
C33 C32 C36 121.2(8) . . ?
C34 C33 C32 120.1(8) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
N6 C34 C33 122.6(8) . . ?
N6 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
C27 C35 H35A 109.5 . . ?
C27 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C27 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 S1 O3 116.9(6) . . ?
O2 S1 O1 114.8(6) . . ?
O3 S1 O1 113.4(5) . . ?
O2 S1 C37 103.6(6) . . ?
O3 S1 C37 103.8(5) . . ?
O1 S1 C37 101.8(5) . . ?
F3 C37 F1 107.8(11) . . ?
F3 C37 F2 105.3(10) . . ?
F1 C37 F2 103.8(9) . . ?
F3 C37 S1 114.0(8) . . ?
F1 C37 S1 114.0(9) . . ?
F2 C37 S1 111.1(9) . . ?
O4A S2 O6A 128.2(13) . . ?
O5B S2 O4B 122.9(18) . . ?
O5B S2 O6B 112.7(10) . . ?
O4B S2 O6B 99.0(18) . . ?
O4A S2 O5A 107.9(19) . . ?
O6A S2 O5A 100.7(9) . . ?
O5B S2 C38 120.8(8) . . ?
O4A S2 C38 113.2(14) . . ?
O6A S2 C38 109.7(8) . . ?
O4B S2 C38 104.6(14) . . ?
O6B S2 C38 89.9(7) . . ?
O5A S2 C38 88.4(7) . . ?
F5B C38 F6B 112(3) . . ?
F6A C38 F5A 117(2) . . ?
F6A C38 F4A 99.0(14) . . ?
F5A C38 F4A 87(2) . . ?
F5B C38 F4B 95.4(15) . . ?
F6B C38 F4B 88(2) . . ?
F6A C38 S2 125.5(16) . . ?
F5B C38 S2 121.8(12) . . ?
F6B C38 S2 126(2) . . ?
F5A C38 S2 114(2) . . ?
F4A C38 S2 100.8(8) . . ?
F4B C38 S2 93.2(8) . . ?
H7A O7 H7B 119.4 . . ?
H8A O8 H8B 124.0 . . ?

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
C5 N1 C1 C2 -5.3(12) . . . . ?
Ru1 N1 C1 C2 176.7(6) . . . . ?
N1 C1 C2 C3 2.6(13) . . . . ?
C1 C2 C3 C4 0.1(13) . . . . ?
C1 C2 C3 C11 -177.2(8) . . . . ?
C2 C3 C4 C5 0.0(13) . . . . ?
C11 C3 C4 C5 177.3(9) . . . . ?
C1 N1 C5 C4 5.4(12) . . . . ?
Ru1 N1 C5 C4 -176.4(7) . . . . ?
C1 N1 C5 C6 -178.0(7) . . . . ?
Ru1 N1 C5 C6 0.1(9) . . . . ?
C3 C4 C5 N1 -2.9(14) . . . . ?
C3 C4 C5 C6 -179.0(8) . . . . ?
C10 N2 C6 C7 4.1(12) . . . . ?
Ru1 N2 C6 C7 -170.3(6) . . . . ?
C10 N2 C6 C5 -177.1(8) . . . . ?
Ru1 N2 C6 C5 8.5(9) . . . . ?
N1 C5 C6 N2 -5.7(11) . . . . ?
C4 C5 C6 N2 170.7(8) . . . . ?
N1 C5 C6 C7 173.1(8) . . . . ?
C4 C5 C6 C7 -10.6(14) . . . . ?
N2 C6 C7 C8 -1.6(13) . . . . ?
C5 C6 C7 C8 179.7(9) . . . . ?
C6 C7 C8 C9 -2.0(14) . . . . ?
C6 C7 C8 C12 175.8(9) . . . . ?
C7 C8 C9 C10 3.1(14) . . . . ?
C12 C8 C9 C10 -174.6(9) . . . . ?
C6 N2 C10 C9 -2.9(13) . . . . ?
Ru1 N2 C10 C9 170.8(7) . . . . ?
C8 C9 C10 N2 -0.7(14) . . . . ?
C17 N3 C13 C14 -1.4(12) . . . . ?
Ru1 N3 C13 C14 -177.4(6) . . . . ?
N3 C13 C14 C15 1.9(13) . . . . ?
C13 C14 C15 C16 -2.1(13) . . . . ?
C13 C14 C15 C23 179.2(8) . . . . ?
C14 C15 C16 C17 1.9(13) . . . . ?
C23 C15 C16 C17 -179.4(8) . . . . ?
C13 N3 C17 C16 1.2(11) . . . . ?
Ru1 N3 C17 C16 177.5(6) . . . . ?
C13 N3 C17 C18 179.5(7) . . . . ?
Ru1 N3 C17 C18 -4.1(9) . . . . ?
C15 C16 C17 N3 -1.5(13) . . . . ?
C15 C16 C17 C18 -179.6(8) . . . . ?
C22 N4 C18 C19 5.2(12) . . . . ?
Ru1 N4 C18 C19 -172.4(6) . . . . ?
C22 N4 C18 C17 -176.0(7) . . . . ?
Ru1 N4 C18 C17 6.4(9) . . . . ?
N3 C17 C18 N4 -1.5(10) . . . . ?
C16 C17 C18 N4 176.8(8) . . . . ?
N3 C17 C18 C19 177.2(8) . . . . ?
C16 C17 C18 C19 -4.5(13) . . . . ?
N4 C18 C19 C20 -1.7(13) . . . . ?
C17 C18 C19 C20 179.6(8) . . . . ?
C18 C19 C20 C21 -2.5(13) . . . . ?
C18 C19 C20 C24 176.9(9) . . . . ?
C19 C20 C21 C22 3.2(13) . . . . ?
C24 C20 C21 C22 -176.3(9) . . . . ?
C18 N4 C22 C21 -4.6(12) . . . . ?
Ru1 N4 C22 C21 172.7(6) . . . . ?
C20 C21 C22 N4 0.4(14) . . . . ?
C29 N5 C25 C26 -3.7(12) . . . . ?
Ru1 N5 C25 C26 173.5(7) . . . . ?
N5 C25 C26 C27 1.7(14) . . . . ?
C25 C26 C27 C28 1.4(13) . . . . ?
C25 C26 C27 C35 -175.6(9) . . . . ?
C26 C27 C28 C29 -2.4(13) . . . . ?
C35 C27 C28 C29 174.6(9) . . . . ?
C25 N5 C29 C28 2.6(13) . . . . ?
Ru1 N5 C29 C28 -174.8(7) . . . . ?
C25 N5 C29 C30 -177.1(7) . . . . ?
Ru1 N5 C29 C30 5.5(10) . . . . ?
C27 C28 C29 N5 0.4(14) . . . . ?
C27 C28 C29 C30 -179.9(8) . . . . ?
C34 N6 C30 C31 -2.3(13) . . . . ?
Ru1 N6 C30 C31 172.4(7) . . . . ?
C34 N6 C30 C29 176.2(8) . . . . ?
Ru1 N6 C30 C29 -9.0(10) . . . . ?
N5 C29 C30 N6 2.4(11) . . . . ?
C28 C29 C30 N6 -177.4(8) . . . . ?
N5 C29 C30 C31 -179.1(8) . . . . ?
C28 C29 C30 C31 1.1(14) . . . . ?
N6 C30 C31 C32 -0.2(14) . . . . ?
C29 C30 C31 C32 -178.6(9) . . . . ?
C30 C31 C32 C33 2.3(14) . . . . ?
C30 C31 C32 C36 -178.4(10) . . . . ?
C31 C32 C33 C34 -1.9(15) . . . . ?
C36 C32 C33 C34 178.8(10) . . . . ?
C30 N6 C34 C33 2.7(14) . . . . ?
Ru1 N6 C34 C33 -171.3(7) . . . . ?
C32 C33 C34 N6 -0.6(16) . . . . ?
O2 S1 C37 F3 64.7(11) . . . . ?
O3 S1 C37 F3 -172.8(9) . . . . ?
O1 S1 C37 F3 -54.7(11) . . . . ?
O2 S1 C37 F1 -171.0(8) . . . . ?
O3 S1 C37 F1 -48.4(9) . . . . ?
O1 S1 C37 F1 69.6(9) . . . . ?
O2 S1 C37 F2 -54.1(10) . . . . ?
O3 S1 C37 F2 68.5(9) . . . . ?
O1 S1 C37 F2 -173.5(8) . . . . ?
O4A S2 C38 F6A 27(3) . . . . ?
O6A S2 C38 F6A 177.2(18) . . . . ?
O5A S2 C38 F6A -82.0(18) . . . . ?
O5B S2 C38 F5B -166.0(17) . . . . ?
O4B S2 C38 F5B -22(2) . . . . ?
O6B S2 C38 F5B 77.3(17) . . . . ?
O5B S2 C38 F6B 22(3) . . . . ?
O4B S2 C38 F6B 166(3) . . . . ?
O6B S2 C38 F6B -95(3) . . . . ?
O4A S2 C38 F5A -174(3) . . . . ?
O6A S2 C38 F5A -24(3) . . . . ?
O5A S2 C38 F5A 77(3) . . . . ?
O4A S2 C38 F4A -83(2) . . . . ?
O6A S2 C38 F4A 67.7(12) . . . . ?
O5A S2 C38 F4A 168.5(10) . . . . ?
O5B S2 C38 F4B -67.7(14) . . . . ?
O4B S2 C38 F4B 76(2) . . . . ?
O6B S2 C38 F4B 175.6(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1 N5 0.95 2.61 3.156(12) 116.7 . yes
C1 H1 O1 0.95 2.37 3.158(11) 139.9 . yes
C4 H4 F3 0.95 2.52 3.410(12) 156.4 3_755 yes
C10 H10 N4 0.95 2.65 3.189(11) 116.5 . yes
C13 H13 O6B^b 0.95 2.28 3.097(17) 143.4 . yes
C14 H14 O6A^a 0.95 2.54 3.301(18) 136.9 . yes
C16 H16 O3 0.95 2.48 3.241(12) 137.5 1_455 yes
C25 H25 O5A^a 0.95 2.51 3.099(18) 119.8 4_556 yes
C25 H25 F4B^b 0.95 2.55 3.453(17) 158.5 4_556 yes
C26 H26 O4B^b 0.95 2.58 3.47(4) 154.6 4_556 yes
C28 H28 O5B^b 0.95 2.32 3.222(17) 157.8 2_755 yes
C31 H31 O6A^a 0.95 2.49 3.343(17) 148.8 2_755 yes
C31 H31 O5B^b 0.95 2.51 3.398(18) 155.2 2_755 yes
C34 H34 N2 0.95 2.64 3.153(11) 114.1 . yes
O7 H7A O3 0.93 2.06 2.995(13) 178.8 2_755 yes
O7 H7B O8 0.97 2.21 3.186(17) 179.5 4_565 yes
O8 H8A O2 0.93 2.09 3.020(14) 179.7 2_755 yes
O8 H8B O4A^a 0.93 2.06 2.99(2) 179.3 2_755 yes
O8 H8B O4B^b 0.93 2.18 3.10(2) 173.9 2_755 yes

_refine_diff_density_max         1.081
_refine_diff_density_min         -2.029
_refine_diff_density_rms         0.122



####################################################################### 
# 
# 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_IV_RutolneoCl_Cl_2CH3OH
_database_code_depnum_ccdc_archive 'CCDC 2038632'
loop_
_audit_author_name
_audit_author_address
'Nora Veronika May'
;Research Centre for Natural Sciences, Hungarian Academy of Sciences
Hungary
;
_audit_update_record             
;
2021-05-06 deposited with the CCDC.	2021-05-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
"Chloro-(η6-toluene)-( 2,9-dimethyl-1,10-phenanthroline )- rutenium(II) chloride dimethanol solvate'"
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H20 Cl N2 Ru, 2(C H4 O), Cl'
_chemical_formula_sum            'C23 H28 Cl2 N2 O2 Ru'
_chemical_formula_weight         536.44

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

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

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

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

_cell_length_a                   11.2258(5)
_cell_length_b                   12.7669(6)
_cell_length_c                   16.5508(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.267(8)
_cell_angle_gamma                90
_cell_volume                     2252.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    126(2)
_cell_measurement_reflns_used    39251
_cell_measurement_theta_min      3.045
_cell_measurement_theta_max      27.475

_exptl_crystal_description       chunk
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.956
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   
;
 T.Higashi, Numerical Absorption Correction, NUMABS, 2002
;
_diffrn_ambient_temperature      126(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_detector       RX
_diffrn_measurement_device       RAXIS-RAPID
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       dtprofit.ref
_diffrn_reflns_number            48890
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.044
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5139
_reflns_number_gt                4347
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_data_reduction        'RAPID-AUTO (Rigaku Corp., Tokyo, Japan, 2015)'
_computing_molecular_graphics    'Mercury (Macrae, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'PLATON (Spek, 2009)'
# Spek, A. L. (2009). Acta Cryst. D65, 148--155. 
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+4.3202P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5139
_refine_ls_number_parameters     294
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.58864(3) -0.04124(2) 0.23611(2) 0.01771(8) Uani 1 1 d . . . . .
Cl1 Cl 0.61269(8) 0.12027(7) 0.16908(6) 0.02532(19) Uani 1 1 d . . . . .
N1 N 0.6864(3) 0.0342(2) 0.35188(17) 0.0197(6) Uani 1 1 d . . . . .
N2 N 0.4401(2) 0.0297(2) 0.27065(16) 0.0178(6) Uani 1 1 d . . . . .
C10 C 0.3183(3) 0.0374(3) 0.2255(2) 0.0221(7) Uani 1 1 d . . . . .
C4 C 0.6534(3) 0.1093(3) 0.4788(2) 0.0222(7) Uani 1 1 d . . . . .
C14 C 0.2746(3) 0.0152(3) 0.1320(2) 0.0296(9) Uani 1 1 d . . . . .
H14A H 0.344874 0.017700 0.110728 0.044 Uiso 1 1 calc R U . . .
H14B H 0.213894 0.066829 0.103341 0.044 Uiso 1 1 calc R U . . .
H14C H 0.237131 -0.053093 0.122085 0.044 Uiso 1 1 calc R U . . .
C6 C 0.4404(4) 0.1365(3) 0.4804(2) 0.0242(8) Uani 1 1 d . . . . .
H6 H 0.384513 0.157067 0.508649 0.029 Uiso 1 1 calc R U . . .
C7 C 0.3937(3) 0.0989(3) 0.3951(2) 0.0209(7) Uani 1 1 d . . . . .
C1 C 0.8104(3) 0.0486(3) 0.3869(2) 0.0246(7) Uani 1 1 d . . . . .
C11 C 0.4774(3) 0.0639(2) 0.3539(2) 0.0186(7) Uani 1 1 d . . . . .
C5 C 0.5656(4) 0.1426(3) 0.5205(2) 0.0253(8) Uani 1 1 d . . . . .
H5 H 0.594864 0.168568 0.575711 0.030 Uiso 1 1 calc R U . . .
C13 C 0.8985(3) 0.0218(3) 0.3382(3) 0.0319(9) Uani 1 1 d . . . . .
H13A H 0.919152 -0.051288 0.345060 0.048 Uiso 1 1 calc R U . . .
H13B H 0.973629 0.062718 0.359261 0.048 Uiso 1 1 calc R U . . .
H13C H 0.859048 0.036922 0.278960 0.048 Uiso 1 1 calc R U . . .
C3 C 0.7841(4) 0.1190(3) 0.5155(2) 0.0292(8) Uani 1 1 d . . . . .
H3 H 0.818176 0.144570 0.570524 0.035 Uiso 1 1 calc R U . . .
C12 C 0.6089(3) 0.0676(2) 0.3965(2) 0.0187(7) Uani 1 1 d . . . . .
C8 C 0.2650(3) 0.0977(3) 0.3481(2) 0.0249(8) Uani 1 1 d . . . . .
H8 H 0.205296 0.116346 0.373712 0.030 Uiso 1 1 calc R U . . .
C9 C 0.2294(3) 0.0689(3) 0.2647(2) 0.0246(8) Uani 1 1 d . . . . .
H9 H 0.144744 0.069941 0.233110 0.029 Uiso 1 1 calc R U . . .
C16 C 0.7238(4) -0.1443(3) 0.2015(2) 0.0267(8) Uani 1 1 d . . . . .
H16 H 0.804742 -0.130205 0.200831 0.032 Uiso 1 1 calc R U . . .
C17 C 0.7042(4) -0.1800(3) 0.2770(2) 0.0304(9) Uani 1 1 d . . . . .
H17 H 0.772464 -0.188532 0.325933 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6426(4) -0.0888(3) 0.0478(2) 0.0306(9) Uani 1 1 d . . . . .
H21A H 0.563470 -0.080632 0.004004 0.046 Uiso 1 1 calc R U . . .
H21B H 0.693915 -0.137225 0.029098 0.046 Uiso 1 1 calc R U . . .
H21C H 0.684196 -0.022180 0.059544 0.046 Uiso 1 1 calc R U . . .
C15 C 0.6212(3) -0.1298(3) 0.1270(2) 0.0237(8) Uani 1 1 d . . . . .
C20 C 0.4988(4) -0.1503(3) 0.1297(2) 0.0256(8) Uani 1 1 d . . . . .
H20 H 0.430228 -0.140520 0.081206 0.031 Uiso 1 1 calc R U . . .
C2 C 0.8598(3) 0.0904(3) 0.4693(2) 0.0281(8) Uani 1 1 d . . . . .
H2 H 0.946125 0.098682 0.492671 0.034 Uiso 1 1 calc R U . . .
C19 C 0.4803(4) -0.1857(3) 0.2059(3) 0.0301(9) Uani 1 1 d . . . . .
H19 H 0.399326 -0.197716 0.207452 0.036 Uiso 1 1 calc R U . . .
C18 C 0.5829(4) -0.2028(3) 0.2792(3) 0.0315(9) Uani 1 1 d . . . . .
H18 H 0.570674 -0.228862 0.328478 0.038 Uiso 1 1 calc R U . . .
O1 O 0.9936(3) 0.2021(3) 0.1197(2) 0.0477(8) Uani 1 1 d . . . . .
C22 C 0.9068(5) 0.1249(4) 0.0797(4) 0.0580(14) Uani 1 1 d . . . . .
H22A H 0.949935 0.059964 0.079484 0.087 Uiso 1 1 calc R U . . .
H22B H 0.863853 0.145723 0.022177 0.087 Uiso 1 1 calc R U . . .
H22C H 0.847152 0.115875 0.109872 0.087 Uiso 1 1 calc R U . . .
Cl2 Cl 0.14216(9) 0.27502(9) 0.00222(7) 0.0373(2) Uani 1 1 d . . . . .
C23 C -0.0893(6) 0.1978(5) -0.2139(4) 0.0740(18) Uani 1 1 d D . . . .
H23A H -0.134617 0.242044 -0.186829 0.111 Uiso 1 1 calc R U . A 1
H23B H -0.147496 0.156860 -0.257281 0.111 Uiso 1 1 calc R U . A 1
H23C H -0.039737 0.240203 -0.239012 0.111 Uiso 1 1 calc R U . A 1
O2A O -0.0074(5) 0.1282(4) -0.1508(3) 0.0635(18) Uani 0.784(10) 1 d . . P B 1
O2B O -0.1180(19) 0.1975(17) -0.1388(9) 0.073(8) Uani 0.216(10) 1 d D . P B 2
H2B H -0.085409 0.146533 -0.110261 0.110 Uiso 0.216(10) 1 calc R U P B 2
H2A H 0.026(9) 0.175(8) -0.099(6) 0.110 Uiso 0.784(10) 1 d . U P B 1
H1O H 1.037(5) 0.223(5) 0.081(4) 0.077(19) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.118(3) . ?
Ru1 N2 2.127(3) . ?
Ru1 C17 2.175(4) . ?
Ru1 C19 2.179(4) . ?
Ru1 C18 2.190(4) . ?
Ru1 C16 2.215(4) . ?
Ru1 C20 2.224(3) . ?
Ru1 C15 2.256(3) . ?
Ru1 Cl1 2.3965(9) . ?
N1 C1 1.342(4) . ?
N1 C12 1.374(4) . ?
N2 C10 1.341(4) . ?
N2 C11 1.379(4) . ?
C10 C9 1.409(5) . ?
C10 C14 1.496(5) . ?
C4 C12 1.400(5) . ?
C4 C3 1.407(5) . ?
C4 C5 1.434(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C6 C5 1.356(5) . ?
C6 C7 1.426(5) . ?
C6 H6 0.9300 . ?
C7 C11 1.397(5) . ?
C7 C8 1.409(5) . ?
C1 C2 1.406(5) . ?
C1 C13 1.498(5) . ?
C11 C12 1.423(5) . ?
C5 H5 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C3 C2 1.359(5) . ?
C3 H3 0.9300 . ?
C8 C9 1.361(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C16 C17 1.411(5) . ?
C16 C15 1.411(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.404(6) . ?
C17 H17 0.9300 . ?
C21 C15 1.499(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C15 C20 1.412(5) . ?
C20 C19 1.416(5) . ?
C20 H20 0.9300 . ?
C2 H2 0.9300 . ?
C19 C18 1.403(6) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?
O1 C22 1.398(6) . ?
O1 H1O 0.95(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 O2B 1.377(9) . ?
C23 O2A 1.456(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
O2A H2A 1.02(10) . ?
O2B H2B 0.8200 . ?

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
N1 Ru1 N2 77.94(10) . . ?
N1 Ru1 C17 89.95(13) . . ?
N2 Ru1 C17 134.79(13) . . ?
N1 Ru1 C19 133.32(13) . . ?
N2 Ru1 C19 89.64(13) . . ?
C17 Ru1 C19 67.53(15) . . ?
N1 Ru1 C18 101.16(13) . . ?
N2 Ru1 C18 101.99(13) . . ?
C17 Ru1 C18 37.54(15) . . ?
C19 Ru1 C18 37.47(15) . . ?
N1 Ru1 C16 107.53(12) . . ?
N2 Ru1 C16 168.69(13) . . ?
C17 Ru1 C16 37.48(14) . . ?
C19 Ru1 C16 79.42(15) . . ?
C18 Ru1 C16 67.50(15) . . ?
N1 Ru1 C20 168.28(12) . . ?
N2 Ru1 C20 106.29(12) . . ?
C17 Ru1 C20 79.33(14) . . ?
C19 Ru1 C20 37.50(14) . . ?
C18 Ru1 C20 67.41(14) . . ?
C16 Ru1 C20 66.45(14) . . ?
N1 Ru1 C15 141.66(12) . . ?
N2 Ru1 C15 139.99(12) . . ?
C17 Ru1 C15 67.08(14) . . ?
C19 Ru1 C15 67.10(14) . . ?
C18 Ru1 C15 79.48(14) . . ?
C16 Ru1 C15 36.80(13) . . ?
C20 Ru1 C15 36.75(13) . . ?
N1 Ru1 Cl1 85.75(8) . . ?
N2 Ru1 Cl1 88.26(8) . . ?
C17 Ru1 Cl1 134.61(11) . . ?
C19 Ru1 Cl1 139.27(11) . . ?
C18 Ru1 Cl1 168.59(10) . . ?
C16 Ru1 Cl1 101.87(10) . . ?
C20 Ru1 Cl1 105.13(10) . . ?
C15 Ru1 Cl1 89.46(9) . . ?
C1 N1 C12 118.1(3) . . ?
C1 N1 Ru1 128.8(2) . . ?
C12 N1 Ru1 113.0(2) . . ?
C10 N2 C11 118.0(3) . . ?
C10 N2 Ru1 129.1(2) . . ?
C11 N2 Ru1 112.7(2) . . ?
N2 C10 C9 120.7(3) . . ?
N2 C10 C14 120.5(3) . . ?
C9 C10 C14 118.7(3) . . ?
C12 C4 C3 117.3(3) . . ?
C12 C4 C5 119.5(3) . . ?
C3 C4 C5 123.2(3) . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C11 C7 C8 117.2(3) . . ?
C11 C7 C6 119.8(3) . . ?
C8 C7 C6 123.0(3) . . ?
N1 C1 C2 120.8(3) . . ?
N1 C1 C13 120.4(3) . . ?
C2 C1 C13 118.9(3) . . ?
N2 C11 C7 123.3(3) . . ?
N2 C11 C12 116.7(3) . . ?
C7 C11 C12 120.0(3) . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C1 C13 H13A 109.5 . . ?
C1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
N1 C12 C4 123.2(3) . . ?
N1 C12 C11 117.1(3) . . ?
C4 C12 C11 119.5(3) . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 121.2(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 Ru1 69.7(2) . . ?
C15 C16 Ru1 73.2(2) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
Ru1 C16 H16 129.8 . . ?
C18 C17 C16 120.7(4) . . ?
C18 C17 Ru1 71.8(2) . . ?
C16 C17 Ru1 72.8(2) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
Ru1 C17 H17 127.9 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C15 C20 118.9(3) . . ?
C16 C15 C21 119.9(3) . . ?
C20 C15 C21 121.1(3) . . ?
C16 C15 Ru1 70.0(2) . . ?
C20 C15 Ru1 70.39(19) . . ?
C21 C15 Ru1 129.5(3) . . ?
C15 C20 C19 120.2(4) . . ?
C15 C20 Ru1 72.9(2) . . ?
C19 C20 Ru1 69.5(2) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
Ru1 C20 H20 130.3 . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C18 C19 C20 120.7(4) . . ?
C18 C19 Ru1 71.7(2) . . ?
C20 C19 Ru1 73.0(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
Ru1 C19 H19 127.8 . . ?
C19 C18 C17 119.0(4) . . ?
C19 C18 Ru1 70.9(2) . . ?
C17 C18 Ru1 70.6(2) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
Ru1 C18 H18 130.5 . . ?
C22 O1 H1O 108(4) . . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2A C23 H23A 109.5 . . ?
O2A C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O2A C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C23 O2A H2A 103(5) . . ?
C23 O2B H2B 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
C11 N2 C10 C9 -6.8(5) . . . . ?
Ru1 N2 C10 C9 167.4(3) . . . . ?
C11 N2 C10 C14 171.7(3) . . . . ?
Ru1 N2 C10 C14 -14.0(5) . . . . ?
C5 C6 C7 C11 2.6(5) . . . . ?
C5 C6 C7 C8 -175.4(3) . . . . ?
C12 N1 C1 C2 4.0(5) . . . . ?
Ru1 N1 C1 C2 -172.8(3) . . . . ?
C12 N1 C1 C13 -174.9(3) . . . . ?
Ru1 N1 C1 C13 8.2(5) . . . . ?
C10 N2 C11 C7 4.9(5) . . . . ?
Ru1 N2 C11 C7 -170.3(3) . . . . ?
C10 N2 C11 C12 -172.0(3) . . . . ?
Ru1 N2 C11 C12 12.9(4) . . . . ?
C8 C7 C11 N2 0.4(5) . . . . ?
C6 C7 C11 N2 -177.8(3) . . . . ?
C8 C7 C11 C12 177.2(3) . . . . ?
C6 C7 C11 C12 -1.0(5) . . . . ?
C7 C6 C5 C4 -1.3(5) . . . . ?
C12 C4 C5 C6 -1.7(5) . . . . ?
C3 C4 C5 C6 176.5(4) . . . . ?
C12 C4 C3 C2 1.6(5) . . . . ?
C5 C4 C3 C2 -176.5(4) . . . . ?
C1 N1 C12 C4 -4.4(5) . . . . ?
Ru1 N1 C12 C4 172.9(3) . . . . ?
C1 N1 C12 C11 172.2(3) . . . . ?
Ru1 N1 C12 C11 -10.5(4) . . . . ?
C3 C4 C12 N1 1.5(5) . . . . ?
C5 C4 C12 N1 179.8(3) . . . . ?
C3 C4 C12 C11 -175.0(3) . . . . ?
C5 C4 C12 C11 3.3(5) . . . . ?
N2 C11 C12 N1 -1.7(4) . . . . ?
C7 C11 C12 N1 -178.6(3) . . . . ?
N2 C11 C12 C4 175.0(3) . . . . ?
C7 C11 C12 C4 -1.9(5) . . . . ?
C11 C7 C8 C9 -3.7(5) . . . . ?
C6 C7 C8 C9 174.4(3) . . . . ?
C7 C8 C9 C10 1.9(6) . . . . ?
N2 C10 C9 C8 3.6(6) . . . . ?
C14 C10 C9 C8 -175.0(4) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
Ru1 C16 C17 C18 55.7(3) . . . . ?
C15 C16 C17 Ru1 -55.0(3) . . . . ?
C17 C16 C15 C20 0.8(5) . . . . ?
Ru1 C16 C15 C20 -52.5(3) . . . . ?
C17 C16 C15 C21 178.2(3) . . . . ?
Ru1 C16 C15 C21 124.8(3) . . . . ?
C17 C16 C15 Ru1 53.4(3) . . . . ?
C16 C15 C20 C19 -0.6(5) . . . . ?
C21 C15 C20 C19 -177.9(3) . . . . ?
Ru1 C15 C20 C19 -52.9(3) . . . . ?
C16 C15 C20 Ru1 52.3(3) . . . . ?
C21 C15 C20 Ru1 -125.0(3) . . . . ?
C4 C3 C2 C1 -2.0(6) . . . . ?
N1 C1 C2 C3 -1.0(6) . . . . ?
C13 C1 C2 C3 178.0(4) . . . . ?
C15 C20 C19 C18 -1.2(5) . . . . ?
Ru1 C20 C19 C18 -55.7(3) . . . . ?
C15 C20 C19 Ru1 54.5(3) . . . . ?
C20 C19 C18 C17 2.7(5) . . . . ?
Ru1 C19 C18 C17 -53.5(3) . . . . ?
C20 C19 C18 Ru1 56.3(3) . . . . ?
C16 C17 C18 C19 -2.5(5) . . . . ?
Ru1 C17 C18 C19 53.6(3) . . . . ?
C16 C17 C18 Ru1 -56.1(3) . . . . ?

_refine_diff_density_max         0.940
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.094



