# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_JT208
_database_code_depnum_ccdc_archive 'CCDC 2189418'
loop_
_audit_author_name
_audit_author_address
'Thierry ROISNEL' 'CDIFX ISCR CNRS Univ Rennes, France'
_audit_update_record             
;
2022-07-11 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 19 avril 2016                                            #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H35 Cl N2 O2 Ru'
_chemical_formula_sum            'C27 H35 Cl N2 O2 Ru'
_chemical_formula_weight         556.09
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.9971(9)
_cell_length_b                   12.0737(12)
_cell_length_c                   26.660(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2896.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.50
_cell_measurement_wavelength     0.71073


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.1010209
_diffrn_orient_matrix_UB_21      0.0440380
_diffrn_orient_matrix_UB_31      -0.0144604
_diffrn_orient_matrix_UB_12      0.0165554
_diffrn_orient_matrix_UB_22      -0.0116033
_diffrn_orient_matrix_UB_32      0.0803197
_diffrn_orient_matrix_UB_13      0.0137284
_diffrn_orient_matrix_UB_23      -0.0340360
_diffrn_orient_matrix_UB_33      -0.0077467


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1152
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_T_max  0.955

#------------------------------------------------------------------------------#
#                               SQUEEZE RESULTS                                #
#------------------------------------------------------------------------------#

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.032 0.250 0.000 328 49 ' '
2 -0.023 0.750 0.500 328 49 ' '
_platon_squeeze_details          ?

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software              : BIS 4.2.9/2015-10-22                               #
# Crystal to detector distance (mm) : 34.00                                  #
#  Number of scans :  4                                                      #
#  Option          : shutterless mode                                        #
#        Scan      Time per frame (s)        Frame width (deg)    Frames     #
#           1                    40.0          0.500                104      #
#           2                    40.0          0.500                187      #
#           3                    40.0          0.500                720      #
#           4                     5.0          1.000                180      #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0270
_diffrn_reflns_av_r_equivalents  0.0439
_diffrn_reflns_number            59001
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.925
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             6645
_reflns_number_gt                6511
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

_reflns_Friedel_fraction is defined as the number of unique Friedel pairs
measured divided by the number that would be possible theoretically, ignoring
centric projections and systematic absences.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+14.9187P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6645
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1256
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.221
_refine_diff_density_min         -1.686
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.08(7)

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'

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 0.20233(6) 0.19735(5) 0.29902(2) 0.02326(14) Uani 1 1 d . . . . .
Cl1 Cl -0.04344(18) 0.20132(18) 0.33476(6) 0.0283(3) Uani 1 1 d . . . . .
C1 C 0.2711(6) 0.0298(4) 0.27245(18) 0.0380(8) Uani 1 1 d G . . . .
C2 C 0.2176(5) 0.0210(4) 0.3212(2) 0.0380(8) Uani 1 1 d G . . . .
H2 H 0.140905 -0.030435 0.328766 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2764(6) 0.0874(4) 0.35888(16) 0.0380(8) Uani 1 1 d G . . . .
C4 C 0.3886(5) 0.1627(4) 0.34781(19) 0.0380(8) Uani 1 1 d G . . . .
H4 H 0.428784 0.208063 0.373565 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4421(5) 0.1714(4) 0.2991(2) 0.0380(8) Uani 1 1 d G . . . .
C6 C 0.3834(5) 0.1050(4) 0.26138(17) 0.0380(8) Uani 1 1 d G . . . .
H6 H 0.419931 0.111016 0.228063 0.046 Uiso 1 1 calc R U . . .
C7 C 0.1967(11) -0.0321(8) 0.2296(4) 0.048(2) Uani 1 1 d . . . . .
H7A H 0.151210 -0.100132 0.242432 0.072 Uiso 1 1 calc R U . . .
H7B H 0.271150 -0.050840 0.204137 0.072 Uiso 1 1 calc R U . . .
H7C H 0.119859 0.014937 0.214581 0.072 Uiso 1 1 calc R U . . .
C8 C 0.2158(13) 0.0840(8) 0.4121(3) 0.050(2) Uani 1 1 d . . . . .
H8A H 0.118359 0.047765 0.412111 0.076 Uiso 1 1 calc R U . . .
H8B H 0.205750 0.159697 0.424914 0.076 Uiso 1 1 calc R U . . .
H8C H 0.284339 0.042328 0.433551 0.076 Uiso 1 1 calc R U . . .
C9 C 0.5717(9) 0.2508(8) 0.2866(5) 0.054(3) Uani 1 1 d . . . . .
H9A H 0.655131 0.236089 0.309318 0.081 Uiso 1 1 calc R U . . .
H9B H 0.538660 0.327597 0.290854 0.081 Uiso 1 1 calc R U . . .
H9C H 0.603499 0.239097 0.251892 0.081 Uiso 1 1 calc R U . . .
C11 C 0.2036(8) 0.3654(5) 0.3018(3) 0.0244(8) Uani 1 1 d . . . . .
N12 N 0.2046(8) 0.4415(5) 0.3406(2) 0.0250(12) Uani 1 1 d . . . . .
C13 C 0.2139(10) 0.4157(6) 0.3941(3) 0.0265(14) Uani 1 1 d . . . . .
C14 C 0.0836(8) 0.4101(7) 0.4216(3) 0.0298(17) Uani 1 1 d . . . . .
C15 C 0.0970(10) 0.3774(8) 0.4716(3) 0.0372(19) Uani 1 1 d . . . . .
H15 H 0.009313 0.369895 0.491165 0.045 Uiso 1 1 calc R U . . .
C16 C 0.2327(11) 0.3555(7) 0.4938(3) 0.039(2) Uani 1 1 d . . . . .
C17 C 0.3591(10) 0.3737(8) 0.4660(3) 0.039(2) Uani 1 1 d . . . . .
H17 H 0.452975 0.361527 0.481377 0.047 Uiso 1 1 calc R U . . .
C18 C 0.3554(9) 0.4091(7) 0.4165(3) 0.0312(18) Uani 1 1 d . . . . .
C19 C -0.0636(9) 0.4415(8) 0.4006(4) 0.0376(19) Uani 1 1 d . . . . .
H19A H -0.062225 0.519889 0.390992 0.056 Uiso 1 1 calc R U . . .
H19B H -0.140729 0.429364 0.425929 0.056 Uiso 1 1 calc R U . . .
H19C H -0.084777 0.396058 0.370982 0.056 Uiso 1 1 calc R U . . .
C20 C 0.2407(13) 0.3127(11) 0.5472(3) 0.062(3) Uani 1 1 d . . . . .
H20A H 0.154555 0.339517 0.566157 0.093 Uiso 1 1 calc R U . . .
H20B H 0.332197 0.339338 0.563110 0.093 Uiso 1 1 calc R U . . .
H20C H 0.240516 0.231509 0.546945 0.093 Uiso 1 1 calc R U . . .
C21 C 0.4972(9) 0.4377(8) 0.3889(4) 0.037(2) Uani 1 1 d . . . . .
H21A H 0.547538 0.498704 0.406188 0.056 Uiso 1 1 calc R U . . .
H21B H 0.473314 0.460086 0.354517 0.056 Uiso 1 1 calc R U . . .
H21C H 0.562489 0.372753 0.388182 0.056 Uiso 1 1 calc R U . . .
C22 C 0.1892(9) 0.5496(5) 0.3236(3) 0.0244(8) Uani 1 1 d . . . . .
H22 H 0.185052 0.614547 0.343655 0.029 Uiso 1 1 calc R U . . .
C23 C 0.1813(8) 0.5445(5) 0.2741(3) 0.0244(8) Uani 1 1 d . . . . .
H23 H 0.171991 0.605384 0.251762 0.029 Uiso 1 1 calc R U . . .
N24 N 0.1891(8) 0.4333(5) 0.2609(2) 0.0230(12) Uani 1 1 d . . . . .
C25 C 0.1827(9) 0.3970(6) 0.2082(3) 0.0290(16) Uani 1 1 d . . . . .
H25 H 0.143495 0.459941 0.187686 0.035 Uiso 1 1 calc R U . . .
C26 C 0.3418(9) 0.3710(7) 0.1900(3) 0.0342(19) Uani 1 1 d . . . . .
H26A H 0.403561 0.438194 0.194214 0.041 Uiso 1 1 calc R U . . .
H26B H 0.384186 0.312617 0.211831 0.041 Uiso 1 1 calc R U . . .
C27 C 0.3536(13) 0.3329(9) 0.1359(4) 0.055(3) Uani 1 1 d . . . . .
H27 H 0.280504 0.271895 0.130025 0.066 Uiso 1 1 calc R U . . .
C29 C 0.3231(18) 0.4221(14) 0.1015(5) 0.090(3) Uani 1 1 d . . . . .
H29A H 0.406550 0.474245 0.101518 0.136 Uiso 1 1 calc R U . . .
H29B H 0.232310 0.460663 0.111903 0.136 Uiso 1 1 calc R U . . .
H29C H 0.309563 0.392086 0.067642 0.136 Uiso 1 1 calc R U . . .
C28 C 0.5167(16) 0.2870(15) 0.1266(5) 0.090(3) Uani 1 1 d . . . . .
H28A H 0.531201 0.273583 0.090665 0.136 Uiso 1 1 calc R U . . .
H28B H 0.530066 0.217574 0.145068 0.136 Uiso 1 1 calc R U . . .
H28C H 0.589525 0.341594 0.138280 0.136 Uiso 1 1 calc R U . . .
C30 C 0.0787(7) 0.2980(7) 0.2010(3) 0.0314(14) Uani 1 1 d . . . . .
O31 O -0.0024(7) 0.2987(6) 0.1638(2) 0.0409(13) Uani 1 1 d . . . . .
O32 O 0.0845(5) 0.2176(4) 0.23268(18) 0.0253(11) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 C11 2.030(6) . ?
Ru1 O32 2.077(5) . ?
Ru1 C4 2.163(5) . ?
Ru1 C5 2.180(4) . ?
Ru1 C3 2.180(5) . ?
Ru1 C6 2.214(5) . ?
Ru1 C2 2.214(5) . ?
Ru1 C1 2.231(5) . ?
Ru1 Cl1 2.4083(17) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C7 1.520(9) . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 C8 1.520(11) . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 C9 1.545(10) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 N24 1.371(9) . ?
C11 N12 1.383(9) . ?
N12 C22 1.387(8) . ?
N12 C13 1.462(9) . ?
C13 C14 1.384(11) . ?
C13 C18 1.409(11) . ?
C14 C15 1.397(12) . ?
C14 C19 1.487(11) . ?
C15 C16 1.383(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(13) . ?
C16 C20 1.516(11) . ?
C17 C18 1.389(13) . ?
C17 H17 0.9500 . ?
C18 C21 1.511(12) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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 C23 1.324(9) . ?
C22 H22 0.9500 . ?
C23 N24 1.389(8) . ?
C23 H23 0.9500 . ?
N24 C25 1.473(9) . ?
C25 C30 1.530(10) . ?
C25 C26 1.545(11) . ?
C25 H25 1.0000 . ?
C26 C27 1.517(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C29 1.441(19) . ?
C27 C28 1.588(18) . ?
C27 H27 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 O31 1.231(9) . ?
C30 O32 1.287(10) . ?

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
C11 Ru1 O32 85.2(3) . . ?
C11 Ru1 C4 99.6(2) . . ?
O32 Ru1 C4 158.6(2) . . ?
C11 Ru1 C5 97.9(2) . . ?
O32 Ru1 C5 121.5(2) . . ?
C4 Ru1 C5 37.33(7) . . ?
C11 Ru1 C3 125.4(3) . . ?
O32 Ru1 C3 148.3(2) . . ?
C4 Ru1 C3 37.33(8) . . ?
C5 Ru1 C3 67.03(10) . . ?
C11 Ru1 C6 121.1(3) . . ?
O32 Ru1 C6 92.80(19) . . ?
C4 Ru1 C6 66.73(10) . . ?
C5 Ru1 C6 36.87(7) . . ?
C3 Ru1 C6 78.49(10) . . ?
C11 Ru1 C2 161.9(3) . . ?
O32 Ru1 C2 111.86(19) . . ?
C4 Ru1 C2 66.73(11) . . ?
C5 Ru1 C2 78.49(10) . . ?
C3 Ru1 C2 36.87(7) . . ?
C6 Ru1 C2 65.86(10) . . ?
C11 Ru1 C1 156.4(3) . . ?
O32 Ru1 C1 88.74(18) . . ?
C4 Ru1 C1 78.48(10) . . ?
C5 Ru1 C1 66.15(10) . . ?
C3 Ru1 C1 66.14(10) . . ?
C6 Ru1 C1 36.44(7) . . ?
C2 Ru1 C1 36.44(7) . . ?
C11 Ru1 Cl1 88.3(2) . . ?
O32 Ru1 Cl1 82.29(14) . . ?
C4 Ru1 Cl1 118.52(16) . . ?
C5 Ru1 Cl1 155.69(16) . . ?
C3 Ru1 Cl1 90.17(14) . . ?
C6 Ru1 Cl1 149.85(15) . . ?
C2 Ru1 Cl1 88.31(13) . . ?
C1 Ru1 Cl1 113.47(15) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C7 120.9(5) . . ?
C6 C1 C7 118.8(5) . . ?
C2 C1 Ru1 71.12(17) . . ?
C6 C1 Ru1 71.12(16) . . ?
C7 C1 Ru1 124.2(5) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 Ru1 72.44(17) . . ?
C3 C2 Ru1 70.23(16) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
Ru1 C2 H2 129.8 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C8 118.4(5) . . ?
C2 C3 C8 121.5(5) . . ?
C4 C3 Ru1 70.66(15) . . ?
C2 C3 Ru1 72.90(16) . . ?
C8 C3 Ru1 126.2(5) . . ?
C5 C4 C3 120.0 . . ?
C5 C4 Ru1 72.01(17) . . ?
C3 C4 Ru1 72.01(16) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
Ru1 C4 H4 128.1 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C9 120.6(6) . . ?
C6 C5 C9 119.3(6) . . ?
C4 C5 Ru1 70.66(17) . . ?
C6 C5 Ru1 72.90(16) . . ?
C9 C5 Ru1 131.1(5) . . ?
C5 C6 C1 120.0 . . ?
C5 C6 Ru1 70.22(16) . . ?
C1 C6 Ru1 72.44(15) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
Ru1 C6 H6 129.8 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N24 C11 N12 101.4(5) . . ?
N24 C11 Ru1 124.6(5) . . ?
N12 C11 Ru1 133.8(5) . . ?
C11 N12 C22 112.4(6) . . ?
C11 N12 C13 125.9(6) . . ?
C22 N12 C13 121.6(6) . . ?
C14 C13 C18 122.5(7) . . ?
C14 C13 N12 118.6(7) . . ?
C18 C13 N12 118.5(7) . . ?
C13 C14 C15 116.5(7) . . ?
C13 C14 C19 122.9(8) . . ?
C15 C14 C19 120.5(8) . . ?
C16 C15 C14 122.7(9) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C17 C16 C15 117.9(8) . . ?
C17 C16 C20 121.5(8) . . ?
C15 C16 C20 120.6(9) . . ?
C16 C17 C18 122.9(8) . . ?
C16 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C17 C18 C13 116.2(8) . . ?
C17 C18 C21 120.8(8) . . ?
C13 C18 C21 122.9(8) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N12 106.7(6) . . ?
C23 C22 H22 126.7 . . ?
N12 C22 H22 126.7 . . ?
C22 C23 N24 107.1(6) . . ?
C22 C23 H23 126.4 . . ?
N24 C23 H23 126.4 . . ?
C11 N24 C23 112.4(6) . . ?
C11 N24 C25 125.8(6) . . ?
C23 N24 C25 121.8(6) . . ?
N24 C25 C30 112.0(6) . . ?
N24 C25 C26 108.9(7) . . ?
C30 C25 C26 111.6(6) . . ?
N24 C25 H25 108.1 . . ?
C30 C25 H25 108.1 . . ?
C26 C25 H25 108.1 . . ?
C27 C26 C25 115.1(8) . . ?
C27 C26 H26A 108.5 . . ?
C25 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C25 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C29 C27 C26 111.5(10) . . ?
C29 C27 C28 109.7(10) . . ?
C26 C27 C28 108.6(9) . . ?
C29 C27 H27 109.0 . . ?
C26 C27 H27 109.0 . . ?
C28 C27 H27 109.0 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O31 C30 O32 123.8(7) . . ?
O31 C30 C25 117.2(8) . . ?
O32 C30 C25 118.9(6) . . ?
C30 O32 Ru1 131.9(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
C6 C1 C2 C3 0.0 . . . . ?
C7 C1 C2 C3 -172.8(6) . . . . ?
Ru1 C1 C2 C3 -53.67(14) . . . . ?
C6 C1 C2 Ru1 53.67(14) . . . . ?
C7 C1 C2 Ru1 -119.2(5) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
Ru1 C2 C3 C4 -54.71(15) . . . . ?
C1 C2 C3 C8 177.1(6) . . . . ?
Ru1 C2 C3 C8 122.4(6) . . . . ?
C1 C2 C3 Ru1 54.71(15) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C8 C3 C4 C5 -177.2(6) . . . . ?
Ru1 C3 C4 C5 -55.78(16) . . . . ?
C2 C3 C4 Ru1 55.78(16) . . . . ?
C8 C3 C4 Ru1 -121.4(6) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
Ru1 C4 C5 C6 -55.78(15) . . . . ?
C3 C4 C5 C9 -177.2(6) . . . . ?
Ru1 C4 C5 C9 127.0(5) . . . . ?
C3 C4 C5 Ru1 55.78(15) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C9 C5 C6 C1 177.2(6) . . . . ?
Ru1 C5 C6 C1 -54.71(15) . . . . ?
C4 C5 C6 Ru1 54.71(15) . . . . ?
C9 C5 C6 Ru1 -128.1(5) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C7 C1 C6 C5 173.0(6) . . . . ?
Ru1 C1 C6 C5 53.67(15) . . . . ?
C2 C1 C6 Ru1 -53.67(15) . . . . ?
C7 C1 C6 Ru1 119.3(5) . . . . ?
N24 C11 N12 C22 0.9(8) . . . . ?
Ru1 C11 N12 C22 -173.5(6) . . . . ?
N24 C11 N12 C13 178.3(8) . . . . ?
Ru1 C11 N12 C13 3.9(13) . . . . ?
C11 N12 C13 C14 -96.2(9) . . . . ?
C22 N12 C13 C14 81.0(10) . . . . ?
C11 N12 C13 C18 90.4(10) . . . . ?
C22 N12 C13 C18 -92.4(9) . . . . ?
C18 C13 C14 C15 -11.4(12) . . . . ?
N12 C13 C14 C15 175.5(7) . . . . ?
C18 C13 C14 C19 166.0(9) . . . . ?
N12 C13 C14 C19 -7.1(12) . . . . ?
C13 C14 C15 C16 2.4(13) . . . . ?
C19 C14 C15 C16 -175.0(9) . . . . ?
C14 C15 C16 C17 4.2(14) . . . . ?
C14 C15 C16 C20 -175.8(10) . . . . ?
C15 C16 C17 C18 -2.3(14) . . . . ?
C20 C16 C17 C18 177.7(10) . . . . ?
C16 C17 C18 C13 -5.9(14) . . . . ?
C16 C17 C18 C21 174.6(9) . . . . ?
C14 C13 C18 C17 13.0(12) . . . . ?
N12 C13 C18 C17 -173.8(7) . . . . ?
C14 C13 C18 C21 -167.4(8) . . . . ?
N12 C13 C18 C21 5.7(12) . . . . ?
C11 N12 C22 C23 -1.3(10) . . . . ?
C13 N12 C22 C23 -178.8(8) . . . . ?
N12 C22 C23 N24 1.1(10) . . . . ?
N12 C11 N24 C23 -0.2(8) . . . . ?
Ru1 C11 N24 C23 174.9(5) . . . . ?
N12 C11 N24 C25 179.5(8) . . . . ?
Ru1 C11 N24 C25 -5.3(11) . . . . ?
C22 C23 N24 C11 -0.6(10) . . . . ?
C22 C23 N24 C25 179.7(7) . . . . ?
C11 N24 C25 C30 45.2(10) . . . . ?
C23 N24 C25 C30 -135.1(7) . . . . ?
C11 N24 C25 C26 -78.7(9) . . . . ?
C23 N24 C25 C26 101.0(8) . . . . ?
N24 C25 C26 C27 -179.7(7) . . . . ?
C30 C25 C26 C27 56.1(10) . . . . ?
C25 C26 C27 C29 70.3(12) . . . . ?
C25 C26 C27 C28 -168.8(9) . . . . ?
N24 C25 C30 O31 138.6(7) . . . . ?
C26 C25 C30 O31 -99.0(9) . . . . ?
N24 C25 C30 O32 -44.0(9) . . . . ?
C26 C25 C30 O32 78.4(9) . . . . ?
O31 C30 O32 Ru1 -177.2(6) . . . . ?
C25 C30 O32 Ru1 5.6(10) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: sqz.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: sqz.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .FAB SHELXL file: sqz.fab
#...............................................................................


####################################################################### 
# 
# 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_JT240Z
_database_code_depnum_ccdc_archive 'CCDC 2189419'
loop_
_audit_author_name
_audit_author_address
'Vincent DORCET'
;CDIFX ISCR CNRS Univ Rennes
France
;
_audit_update_record             
;
2022-07-11 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 24 juin 2016                                             #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H29 Cl N2 O2 Ru'
_chemical_formula_sum            'C24 H29 Cl N2 O2 Ru'
_chemical_formula_weight         514.01
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.1024(18)
_cell_length_b                   21.259(4)
_cell_length_c                   10.8649(19)
_cell_angle_alpha                90
_cell_angle_beta                 102.016(5)
_cell_angle_gamma                90
_cell_volume                     2282.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6662
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      24.18
_cell_measurement_wavelength     0.71073


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0572793
_diffrn_orient_matrix_UB_21      -0.0525800
_diffrn_orient_matrix_UB_31      0.0647808
_diffrn_orient_matrix_UB_12      -0.0376858
_diffrn_orient_matrix_UB_22      -0.0249194
_diffrn_orient_matrix_UB_32      0.0130958
_diffrn_orient_matrix_UB_13      0.0289857
_diffrn_orient_matrix_UB_23      -0.0718810
_diffrn_orient_matrix_UB_33      -0.0533667


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1056
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_T_max  0.975

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software              : BIS V6.2.1/2016-03-01                              #
# Crystal to detector distance (mm) : 34.00                                  #
#  Number of scans :  3                                                      #
#  Option          : shutterless mode                                        #
#        Scan      Time per frame (s)        Frame width (deg)    Frames     #
#           1                   200.0          1.000                 52      #
#           2                   200.0          1.000                 93      #
#           3                   200.0          1.000                360      #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.1152
_diffrn_reflns_av_r_equivalents  0.1374
_diffrn_reflns_number            43748
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.094
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             10425
_reflns_number_gt                7677
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.997

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+16.3811P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10425
_refine_ls_number_parameters     445
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0787
_refine_ls_wR_factor_ref         0.1575
_refine_ls_wR_factor_gt          0.1451
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.241
_refine_diff_density_min         -2.127
_refine_diff_density_rms         0.157
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(9)

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'

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 0.82850(10) 0.62695(5) 0.86538(9) 0.0202(2) Uani 1 1 d . . . . .
Cl1 Cl 0.6255(3) 0.67531(16) 0.7518(3) 0.0252(8) Uani 1 1 d . . . . .
N1 N 0.6017(11) 0.5506(5) 0.9578(10) 0.020(3) Uani 1 1 d . . . . .
N2 N 0.6986(13) 0.5002(6) 0.8297(11) 0.027(3) Uani 1 1 d . . . . .
O1 O 0.8248(10) 0.5831(4) 0.6901(8) 0.025(2) Uani 1 1 d . . . . .
O2 O 0.8305(10) 0.5038(5) 0.5610(9) 0.026(2) Uani 1 1 d . . . . .
C1 C 0.932(2) 0.6315(12) 1.0594(13) 0.020(2) Uani 0.494(16) 1 d DG . P A 1
H1 H 0.915661 0.608881 1.130276 0.024 Uiso 0.494(16) 1 calc R U P A 1
C2 C 0.8683(17) 0.6890(12) 1.0274(19) 0.020(2) Uani 0.494(16) 1 d DG . P A 1
H2 H 0.808841 0.705642 1.076392 0.024 Uiso 0.494(16) 1 calc R U P A 1
C3 C 0.8918(19) 0.7221(7) 0.924(2) 0.020(2) Uani 0.494(16) 1 d DG . P A 1
H3 H 0.848465 0.761367 0.901860 0.024 Uiso 0.494(16) 1 calc R U P A 1
C4 C 0.979(2) 0.6977(10) 0.8521(14) 0.020(2) Uani 0.494(16) 1 d DG . P A 1
H4 H 0.994909 0.720332 0.781210 0.024 Uiso 0.494(16) 1 calc R U P A 1
C5 C 1.0423(17) 0.6402(11) 0.8841(18) 0.020(2) Uani 0.494(16) 1 d DG . P A 1
H5 H 1.101731 0.623571 0.835092 0.024 Uiso 0.494(16) 1 calc R U P A 1
C6 C 1.019(2) 0.6071(6) 0.988(2) 0.020(2) Uani 0.494(16) 1 d DG . P A 1
H6 H 1.062109 0.567845 1.009624 0.024 Uiso 0.494(16) 1 calc R U P A 1
C1B C 0.891(2) 0.6605(12) 1.0567(15) 0.020(2) Uani 0.506(16) 1 d DG . P A 2
H1B H 0.841066 0.659656 1.121790 0.024 Uiso 0.506(16) 1 calc R U P A 2
C2B C 0.8835(17) 0.7127(8) 0.979(2) 0.020(2) Uani 0.506(16) 1 d DG . P A 2
H2B H 0.828634 0.747585 0.990317 0.024 Uiso 0.506(16) 1 calc R U P A 2
C3B C 0.956(2) 0.7139(7) 0.8834(18) 0.020(2) Uani 0.506(16) 1 d DG . P A 2
H3B H 0.951442 0.749646 0.829986 0.024 Uiso 0.506(16) 1 calc R U P A 2
C4B C 1.0368(18) 0.6629(11) 0.8662(15) 0.020(2) Uani 0.506(16) 1 d DG . P A 2
H4B H 1.086684 0.663779 0.801124 0.024 Uiso 0.506(16) 1 calc R U P A 2
C5B C 1.0442(18) 0.6107(7) 0.944(2) 0.020(2) Uani 0.506(16) 1 d DG . P A 2
H5B H 1.099117 0.575851 0.932595 0.024 Uiso 0.506(16) 1 calc R U P A 2
C6B C 0.971(2) 0.6095(8) 1.0396(18) 0.020(2) Uani 0.506(16) 1 d DG . P A 2
H6B H 0.976310 0.573788 1.092928 0.024 Uiso 0.506(16) 1 calc R U P A 2
C11 C 0.7056(15) 0.5547(6) 0.8955(13) 0.020(3) Uani 1 1 d . . . . .
C12 C 0.5278(15) 0.4968(7) 0.9260(13) 0.025(3) Uani 1 1 d . . . . .
H12 H 0.449791 0.483888 0.955248 0.030 Uiso 1 1 calc R U . . .
C13 C 0.5894(17) 0.4656(7) 0.8438(14) 0.033(4) Uani 1 1 d . . . . .
H13 H 0.561202 0.426692 0.803662 0.039 Uiso 1 1 calc R U . . .
C14 C 0.5925(10) 0.5842(4) 1.0698(7) 0.024(3) Uani 1 1 d G . . . .
C15 C 0.6786(9) 0.5670(4) 1.1819(9) 0.028(4) Uani 1 1 d G . . . .
C16 C 0.6713(10) 0.5979(5) 1.2930(7) 0.033(4) Uani 1 1 d G . . . .
H16 H 0.730140 0.586159 1.369604 0.040 Uiso 1 1 calc R U . . .
C17 C 0.5779(11) 0.6460(4) 1.2921(6) 0.036(4) Uani 1 1 d G . . . .
C18 C 0.4918(9) 0.6633(4) 1.1800(8) 0.026(3) Uani 1 1 d G . . . .
H18 H 0.428010 0.696130 1.179378 0.032 Uiso 1 1 calc R U . . .
C19 C 0.4991(8) 0.6324(5) 1.0689(6) 0.026(3) Uani 1 1 d G . . . .
C20 C 0.7624(16) 0.5066(9) 1.1903(16) 0.040(4) Uani 1 1 d . . . . .
H20A H 0.827931 0.505678 1.270639 0.060 Uiso 1 1 calc R U . . .
H20B H 0.810658 0.505447 1.120842 0.060 Uiso 1 1 calc R U . . .
H20C H 0.702298 0.470098 1.184720 0.060 Uiso 1 1 calc R U . . .
C21 C 0.5720(19) 0.6771(8) 1.4132(15) 0.045(4) Uani 1 1 d . . . . .
H21A H 0.486225 0.666604 1.437015 0.068 Uiso 1 1 calc R U . . .
H21B H 0.578309 0.722791 1.403889 0.068 Uiso 1 1 calc R U . . .
H21C H 0.647519 0.662422 1.478776 0.068 Uiso 1 1 calc R U . . .
C22 C 0.3988(17) 0.6492(8) 0.9470(14) 0.040(4) Uani 1 1 d . . . . .
H22A H 0.448718 0.659511 0.881358 0.060 Uiso 1 1 calc R U . . .
H22B H 0.344746 0.685641 0.961930 0.060 Uiso 1 1 calc R U . . .
H22C H 0.338927 0.613373 0.919904 0.060 Uiso 1 1 calc R U . . .
C23 C 0.817(2) 0.4793(7) 0.7747(18) 0.054(6) Uani 1 1 d . . . . .
H23 H 0.899368 0.488841 0.840322 0.064 Uiso 1 1 calc R U . . .
C24 C 0.8212(13) 0.5252(7) 0.6633(13) 0.023(3) Uani 1 1 d . . . . .
C25 C 0.8213(19) 0.4128(8) 0.7514(19) 0.054(5) Uani 1 1 d . . . . .
H25A H 0.895256 0.404226 0.706549 0.065 Uiso 1 1 calc R U . . .
H25B H 0.735219 0.399907 0.695427 0.065 Uiso 1 1 calc R U . . .
C26 C 0.8442(18) 0.3715(10) 0.8744(16) 0.052(6) Uani 1 1 d . . . . .
H26 H 0.773558 0.383321 0.922369 0.062 Uiso 1 1 calc R U . . .
C27 C 0.819(2) 0.3063(13) 0.832(2) 0.081(8) Uani 1 1 d . . . . .
H27A H 0.878488 0.295599 0.774034 0.121 Uiso 1 1 calc R U . . .
H27B H 0.724431 0.301781 0.788023 0.121 Uiso 1 1 calc R U . . .
H27C H 0.837650 0.278026 0.904454 0.121 Uiso 1 1 calc R U . . .
C28 C 0.9830(19) 0.3756(12) 0.965(2) 0.092(9) Uani 1 1 d . . . . .
H28A H 1.002789 0.335682 1.009775 0.138 Uiso 1 1 calc R U . . .
H28B H 0.981616 0.409631 1.025401 0.138 Uiso 1 1 calc R U . . .
H28C H 1.052968 0.384267 0.916649 0.138 Uiso 1 1 calc R U . . .
Ru2 Ru 0.20205(11) 0.38171(5) 0.52825(10) 0.0228(3) Uani 1 1 d . . . . .
Cl31 Cl 0.3990(4) 0.34082(17) 0.6673(3) 0.0332(9) Uani 1 1 d . . . . .
N31 N 0.4299(11) 0.4558(5) 0.4380(11) 0.022(3) Uani 1 1 d . . . . .
N32 N 0.3546(11) 0.5042(5) 0.5828(10) 0.020(2) Uani 1 1 d . . . . .
O31 O 0.1777(11) 0.4268(5) 0.6914(9) 0.0296(18) Uani 1 1 d . . . . .
O32 O 0.1859(11) 0.4992(5) 0.8388(9) 0.0296(18) Uani 1 1 d . . . . .
C31 C 0.0544(10) 0.3942(4) 0.3571(8) 0.0342(15) Uani 1 1 d G . . . .
H31 H 0.034319 0.431058 0.307293 0.041 Uiso 1 1 calc R U . . .
C32 C -0.0135(8) 0.3822(4) 0.4535(9) 0.0342(15) Uani 1 1 d G . . . .
H32 H -0.080043 0.410888 0.469574 0.041 Uiso 1 1 calc R U . . .
C33 C 0.0159(9) 0.3283(5) 0.5264(8) 0.0342(15) Uani 1 1 d G . . . .
H33 H -0.030503 0.320108 0.592322 0.041 Uiso 1 1 calc R U . . .
C34 C 0.1133(10) 0.2864(4) 0.5030(8) 0.0342(15) Uani 1 1 d G . . . .
H34 H 0.133399 0.249498 0.552790 0.041 Uiso 1 1 calc R U . . .
C35 C 0.1812(9) 0.2983(4) 0.4066(9) 0.0342(15) Uani 1 1 d G . . . .
H35 H 0.247762 0.269667 0.390510 0.041 Uiso 1 1 calc R U . . .
C36 C 0.1518(9) 0.3523(4) 0.3336(8) 0.0342(15) Uani 1 1 d G . . . .
H36 H 0.198224 0.360446 0.267760 0.041 Uiso 1 1 calc R U . . .
C41 C 0.3318(15) 0.4544(7) 0.5038(13) 0.022(3) Uani 1 1 d . . . . .
C42 C 0.5156(15) 0.5066(7) 0.4771(13) 0.027(3) Uani 1 1 d . . . . .
H42 H 0.593710 0.517724 0.446176 0.033 Uiso 1 1 calc R U . . .
C43 C 0.4677(14) 0.5363(7) 0.5650(13) 0.024(3) Uani 1 1 d . . . . .
H43 H 0.504569 0.573147 0.608323 0.029 Uiso 1 1 calc R U . . .
C44 C 0.4370(10) 0.4214(4) 0.3271(6) 0.021(3) Uani 1 1 d G . . . .
C45 C 0.3567(9) 0.4406(4) 0.2135(8) 0.029(4) Uani 1 1 d G . . . .
C46 C 0.3545(10) 0.4056(5) 0.1050(6) 0.033(4) Uani 1 1 d G . . . .
H46 H 0.299573 0.418754 0.027295 0.039 Uiso 1 1 calc R U . . .
C47 C 0.4326(12) 0.3515(5) 0.1100(7) 0.043(5) Uani 1 1 d G . . . .
C48 C 0.5129(11) 0.3323(4) 0.2237(9) 0.037(4) Uani 1 1 d G . . . .
H48 H 0.566312 0.295314 0.227157 0.044 Uiso 1 1 calc R U . . .
C49 C 0.5151(10) 0.3672(4) 0.3322(7) 0.035(4) Uani 1 1 d G . . . .
C50 C 0.2777(18) 0.5003(9) 0.2050(15) 0.043(4) Uani 1 1 d . . . . .
H50A H 0.339952 0.536182 0.216086 0.064 Uiso 1 1 calc R U . . .
H50B H 0.224659 0.500969 0.270933 0.064 Uiso 1 1 calc R U . . .
H50C H 0.216550 0.502999 0.122308 0.064 Uiso 1 1 calc R U . . .
C51 C 0.432(3) 0.3112(10) -0.0074(18) 0.071(7) Uani 1 1 d . . . . .
H51A H 0.391209 0.270117 0.002829 0.106 Uiso 1 1 calc R U . . .
H51B H 0.524825 0.305223 -0.018326 0.106 Uiso 1 1 calc R U . . .
H51C H 0.378754 0.332396 -0.081546 0.106 Uiso 1 1 calc R U . . .
C52 C 0.6139(18) 0.3500(9) 0.4525(17) 0.053(5) Uani 1 1 d . . . . .
H52A H 0.689531 0.379766 0.466971 0.079 Uiso 1 1 calc R U . . .
H52B H 0.648277 0.307328 0.444885 0.079 Uiso 1 1 calc R U . . .
H52C H 0.567764 0.351569 0.523325 0.079 Uiso 1 1 calc R U . . .
C53 C 0.2621(13) 0.5307(6) 0.6563(12) 0.019(3) Uani 1 1 d . . . . .
H53 H 0.312199 0.563350 0.714043 0.023 Uiso 1 1 calc R U . . .
C54 C 0.2081(15) 0.4820(6) 0.7355(14) 0.025(3) Uani 1 1 d . . . . .
C55 C 0.1396(12) 0.5630(6) 0.5685(11) 0.018(3) Uani 1 1 d . . . . .
H55A H 0.089603 0.530902 0.510972 0.022 Uiso 1 1 calc R U . . .
H55B H 0.077678 0.579194 0.620759 0.022 Uiso 1 1 calc R U . . .
C56 C 0.1763(14) 0.6165(7) 0.4906(13) 0.026(3) Uani 1 1 d . . . . .
H56 H 0.247652 0.601582 0.446047 0.032 Uiso 1 1 calc R U . . .
C57 C 0.2304(19) 0.6730(7) 0.5709(17) 0.045(4) Uani 1 1 d . . . . .
H57A H 0.257221 0.705780 0.517476 0.067 Uiso 1 1 calc R U . . .
H57B H 0.309150 0.660366 0.635088 0.067 Uiso 1 1 calc R U . . .
H57C H 0.159860 0.689407 0.611895 0.067 Uiso 1 1 calc R U . . .
C58 C 0.052(2) 0.6349(10) 0.3929(16) 0.061(6) Uani 1 1 d . . . . .
H58A H 0.028679 0.601007 0.330992 0.091 Uiso 1 1 calc R U . . .
H58B H 0.070284 0.673533 0.350276 0.091 Uiso 1 1 calc R U . . .
H58C H -0.024386 0.642055 0.434367 0.091 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 C11 2.044(14) . ?
Ru1 O1 2.113(9) . ?
Ru1 C6 2.139(16) . ?
Ru1 C5 2.145(17) . ?
Ru1 C1 2.151(16) . ?
Ru1 C6B 2.159(16) . ?
Ru1 C1B 2.164(17) . ?
Ru1 C4 2.164(17) . ?
Ru1 C2 2.169(16) . ?
Ru1 C3 2.175(16) . ?
Ru1 C5B 2.197(17) . ?
Ru1 C2B 2.205(16) . ?
N1 C11 1.365(18) . ?
N1 C12 1.371(18) . ?
N1 C14 1.431(13) . ?
N2 C11 1.354(18) . ?
N2 C13 1.362(19) . ?
N2 C23 1.51(2) . ?
O1 C24 1.264(17) . ?
O2 C24 1.222(17) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 H1 0.9500 . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C1B H1B 0.9500 . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9500 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9500 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C12 C13 1.36(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C15 C20 1.530(18) . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 C21 1.485(17) . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C22 1.533(16) . ?
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 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.44(2) . ?
C23 C24 1.56(2) . ?
C23 H23 1.0000 . ?
C25 C26 1.57(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.47(3) . ?
C26 C28 1.54(2) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Ru2 O31 2.075(9) . ?
Ru2 C41 2.078(15) . ?
Ru2 C31 2.144(9) . ?
Ru2 C32 2.160(9) . ?
Ru2 C36 2.162(9) . ?
Ru2 C33 2.193(9) . ?
Ru2 C35 2.195(9) . ?
Ru2 C34 2.211(9) . ?
Ru2 Cl31 2.397(4) . ?
N31 C41 1.338(18) . ?
N31 C42 1.393(17) . ?
N31 C44 1.424(12) . ?
N32 C41 1.353(18) . ?
N32 C43 1.378(17) . ?
N32 C53 1.462(17) . ?
O31 C54 1.281(17) . ?
O32 C54 1.244(17) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C42 C43 1.32(2) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 C49 1.3900 . ?
C45 C46 1.3900 . ?
C45 C50 1.492(19) . ?
C46 C47 1.3900 . ?
C46 H46 0.9500 . ?
C47 C48 1.3900 . ?
C47 C51 1.536(18) . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 C52 1.515(17) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.518(19) . ?
C53 C55 1.556(17) . ?
C53 H53 1.0000 . ?
C55 C56 1.508(19) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.52(2) . ?
C56 C58 1.52(2) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Ru1 O1 85.1(5) . . ?
C11 Ru1 C6 104.5(7) . . ?
O1 Ru1 C6 108.6(7) . . ?
C11 Ru1 C5 135.8(8) . . ?
O1 Ru1 C5 88.4(5) . . ?
C6 Ru1 C5 37.9(3) . . ?
C11 Ru1 C1 93.7(6) . . ?
O1 Ru1 C1 144.8(8) . . ?
C6 Ru1 C1 37.8(3) . . ?
C5 Ru1 C1 68.2(4) . . ?
C11 Ru1 C6B 92.7(6) . . ?
O1 Ru1 C6B 126.7(8) . . ?
C11 Ru1 C1B 99.2(6) . . ?
O1 Ru1 C1B 163.3(7) . . ?
C6B Ru1 C1B 37.5(3) . . ?
C11 Ru1 C4 172.5(6) . . ?
O1 Ru1 C4 97.3(6) . . ?
C6 Ru1 C4 68.0(4) . . ?
C5 Ru1 C4 37.6(3) . . ?
C1 Ru1 C4 80.2(4) . . ?
C11 Ru1 C2 110.1(7) . . ?
O1 Ru1 C2 164.8(6) . . ?
C6 Ru1 C2 67.9(4) . . ?
C5 Ru1 C2 80.2(4) . . ?
C1 Ru1 C2 37.5(3) . . ?
C4 Ru1 C2 67.5(4) . . ?
C11 Ru1 C3 143.5(8) . . ?
O1 Ru1 C3 128.4(7) . . ?
C6 Ru1 C3 80.2(4) . . ?
C5 Ru1 C3 67.7(4) . . ?
C1 Ru1 C3 67.6(4) . . ?
C4 Ru1 C3 37.4(3) . . ?
C2 Ru1 C3 37.3(3) . . ?
C11 Ru1 C5B 113.9(7) . . ?
O1 Ru1 C5B 96.5(6) . . ?
C6B Ru1 C5B 37.2(3) . . ?
C1B Ru1 C5B 67.0(4) . . ?
C11 Ru1 C2B 128.6(7) . . ?
O1 Ru1 C2B 145.3(7) . . ?
C6B Ru1 C2B 66.9(4) . . ?
C1B Ru1 C2B 37.1(3) . . ?
C5B Ru1 C2B 78.3(4) . . ?
C11 N1 C12 111.3(12) . . ?
C11 N1 C14 125.6(11) . . ?
C12 N1 C14 120.2(11) . . ?
C11 N2 C13 110.9(12) . . ?
C11 N2 C23 120.1(13) . . ?
C13 N2 C23 127.7(13) . . ?
C24 O1 Ru1 129.2(9) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 Ru1 71.9(6) . . ?
C6 C1 Ru1 70.6(6) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
Ru1 C1 H1 129.9 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 Ru1 70.5(5) . . ?
C3 C2 Ru1 71.6(5) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
Ru1 C2 H2 130.5 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 Ru1 70.9(6) . . ?
C2 C3 Ru1 71.1(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
Ru1 C3 H3 130.7 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 Ru1 71.8(6) . . ?
C5 C4 Ru1 70.5(6) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
Ru1 C4 H4 130.3 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 Ru1 70.8(5) . . ?
C4 C5 Ru1 71.9(6) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
Ru1 C5 H5 129.7 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 Ru1 71.3(6) . . ?
C1 C6 Ru1 71.6(6) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
Ru1 C6 H6 129.5 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B Ru1 73.1(6) . . ?
C6B C1B Ru1 71.1(6) . . ?
C2B C1B H1B 120.0 . . ?
C6B C1B H1B 120.0 . . ?
Ru1 C1B H1B 128.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B Ru1 73.2(6) . . ?
C1B C2B Ru1 69.8(6) . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
Ru1 C2B H2B 129.3 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B Ru1 70.4(6) . . ?
C4B C3B Ru1 71.8(6) . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
Ru1 C3B H3B 130.5 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B Ru1 70.1(6) . . ?
C3B C4B Ru1 72.1(5) . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
Ru1 C4B H4B 130.3 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B Ru1 73.3(6) . . ?
C6B C5B Ru1 69.9(6) . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
Ru1 C5B H5B 129.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B Ru1 72.9(6) . . ?
C1B C6B Ru1 71.4(6) . . ?
C5B C6B H6B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
Ru1 C6B H6B 127.8 . . ?
N2 C11 N1 104.3(12) . . ?
N2 C11 Ru1 121.6(10) . . ?
N1 C11 Ru1 133.0(10) . . ?
C13 C12 N1 105.8(13) . . ?
C13 C12 H12 127.1 . . ?
N1 C12 H12 127.1 . . ?
C12 C13 N2 107.5(13) . . ?
C12 C13 H13 126.2 . . ?
N2 C13 H13 126.2 . . ?
C15 C14 C19 120.0 . . ?
C15 C14 N1 118.3(7) . . ?
C19 C14 N1 121.7(7) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 C20 118.2(9) . . ?
C14 C15 C20 120.7(9) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 C21 118.3(10) . . ?
C18 C17 C21 121.7(10) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 C22 119.6(8) . . ?
C14 C19 C22 120.3(8) . . ?
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 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 N2 114.7(15) . . ?
C25 C23 C24 118.0(15) . . ?
N2 C23 C24 106.0(13) . . ?
C25 C23 H23 105.7 . . ?
N2 C23 H23 105.7 . . ?
C24 C23 H23 105.7 . . ?
O2 C24 O1 124.6(14) . . ?
O2 C24 C23 119.5(14) . . ?
O1 C24 C23 115.7(12) . . ?
C23 C25 C26 113.7(17) . . ?
C23 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
C23 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C27 C26 C28 109.3(17) . . ?
C27 C26 C25 105.8(16) . . ?
C28 C26 C25 117.6(19) . . ?
C27 C26 H26 107.9 . . ?
C28 C26 H26 107.9 . . ?
C25 C26 H26 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O31 Ru2 C41 87.5(5) . . ?
O31 Ru2 C31 119.9(4) . . ?
C41 Ru2 C31 98.1(4) . . ?
O31 Ru2 C32 91.7(4) . . ?
C41 Ru2 C32 124.1(5) . . ?
C31 Ru2 C32 37.68(14) . . ?
O31 Ru2 C36 157.5(4) . . ?
C41 Ru2 C36 96.7(5) . . ?
C31 Ru2 C36 37.67(14) . . ?
C32 Ru2 C36 67.7(2) . . ?
O31 Ru2 C33 89.6(4) . . ?
C41 Ru2 C33 161.1(5) . . ?
C31 Ru2 C33 67.4(2) . . ?
C32 Ru2 C33 37.23(14) . . ?
C36 Ru2 C33 79.34(19) . . ?
O31 Ru2 C35 151.0(4) . . ?
C41 Ru2 C35 120.5(5) . . ?
C31 Ru2 C35 67.4(2) . . ?
C32 Ru2 C35 79.34(19) . . ?
C36 Ru2 C35 37.20(14) . . ?
C33 Ru2 C35 66.5(2) . . ?
O31 Ru2 C34 114.4(4) . . ?
C41 Ru2 C34 156.3(5) . . ?
C31 Ru2 C34 79.33(19) . . ?
C32 Ru2 C34 66.8(2) . . ?
C36 Ru2 C34 66.8(2) . . ?
C33 Ru2 C34 36.80(14) . . ?
C35 Ru2 C34 36.78(13) . . ?
O31 Ru2 Cl31 81.9(3) . . ?
C41 Ru2 Cl31 83.5(4) . . ?
C31 Ru2 Cl31 158.1(3) . . ?
C32 Ru2 Cl31 151.4(3) . . ?
C36 Ru2 Cl31 120.4(3) . . ?
C33 Ru2 Cl31 114.5(3) . . ?
C35 Ru2 Cl31 92.9(2) . . ?
C34 Ru2 Cl31 90.4(2) . . ?
C41 N31 C42 109.7(12) . . ?
C41 N31 C44 127.8(11) . . ?
C42 N31 C44 121.3(11) . . ?
C41 N32 C43 109.6(12) . . ?
C41 N32 C53 127.1(12) . . ?
C43 N32 C53 122.0(11) . . ?
C54 O31 Ru2 133.0(9) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 Ru2 71.8(3) . . ?
C36 C31 Ru2 71.9(3) . . ?
C32 C31 H31 120.0 . . ?
C36 C31 H31 120.0 . . ?
Ru2 C31 H31 128.6 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 Ru2 70.5(3) . . ?
C33 C32 Ru2 72.7(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
Ru2 C32 H32 129.1 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 Ru2 72.3(3) . . ?
C32 C33 Ru2 70.1(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
Ru2 C33 H33 130.2 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 Ru2 70.9(3) . . ?
C35 C34 Ru2 71.0(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
Ru2 C34 H34 130.7 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 Ru2 70.1(3) . . ?
C34 C35 Ru2 72.2(3) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
Ru2 C35 H35 130.2 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 Ru2 72.7(3) . . ?
C31 C36 Ru2 70.5(3) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
Ru2 C36 H36 129.2 . . ?
N31 C41 N32 105.9(12) . . ?
N31 C41 Ru2 130.0(11) . . ?
N32 C41 Ru2 122.0(10) . . ?
C43 C42 N31 107.1(13) . . ?
C43 C42 H42 126.5 . . ?
N31 C42 H42 126.5 . . ?
C42 C43 N32 107.8(13) . . ?
C42 C43 H43 126.1 . . ?
N32 C43 H43 126.1 . . ?
C45 C44 C49 120.0 . . ?
C45 C44 N31 118.5(7) . . ?
C49 C44 N31 121.3(8) . . ?
C44 C45 C46 120.0 . . ?
C44 C45 C50 120.7(9) . . ?
C46 C45 C50 119.2(9) . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 C51 121.6(12) . . ?
C48 C47 C51 118.4(12) . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C44 120.0 . . ?
C48 C49 C52 119.6(9) . . ?
C44 C49 C52 120.1(9) . . ?
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 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N32 C53 C54 113.2(11) . . ?
N32 C53 C55 110.6(10) . . ?
C54 C53 C55 108.4(11) . . ?
N32 C53 H53 108.2 . . ?
C54 C53 H53 108.2 . . ?
C55 C53 H53 108.2 . . ?
O32 C54 O31 122.1(13) . . ?
O32 C54 C53 117.7(12) . . ?
O31 C54 C53 119.9(13) . . ?
C56 C55 C53 114.8(11) . . ?
C56 C55 H55A 108.6 . . ?
C53 C55 H55A 108.6 . . ?
C56 C55 H55B 108.6 . . ?
C53 C55 H55B 108.6 . . ?
H55A C55 H55B 107.5 . . ?
C55 C56 C57 112.1(12) . . ?
C55 C56 C58 108.7(14) . . ?
C57 C56 C58 110.1(14) . . ?
C55 C56 H56 108.6 . . ?
C57 C56 H56 108.6 . . ?
C58 C56 H56 108.6 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 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
C6 C1 C2 C3 0.0 . . . . ?
Ru1 C1 C2 C3 -53.8(5) . . . . ?
C6 C1 C2 Ru1 53.8(5) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
Ru1 C2 C3 C4 -53.3(5) . . . . ?
C1 C2 C3 Ru1 53.3(5) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
Ru1 C3 C4 C5 -53.4(5) . . . . ?
C2 C3 C4 Ru1 53.4(5) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
Ru1 C4 C5 C6 -54.0(5) . . . . ?
C3 C4 C5 Ru1 54.0(5) . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
Ru1 C5 C6 C1 -54.5(5) . . . . ?
C4 C5 C6 Ru1 54.5(5) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
Ru1 C1 C6 C5 54.4(5) . . . . ?
C2 C1 C6 Ru1 -54.4(5) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
Ru1 C1B C2B C3B -55.5(5) . . . . ?
C6B C1B C2B Ru1 55.5(5) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
Ru1 C2B C3B C4B -53.9(5) . . . . ?
C1B C2B C3B Ru1 53.9(5) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
Ru1 C3B C4B C5B -53.2(5) . . . . ?
C2B C3B C4B Ru1 53.2(5) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
Ru1 C4B C5B C6B -54.1(5) . . . . ?
C3B C4B C5B Ru1 54.1(5) . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
Ru1 C5B C6B C1B -55.7(5) . . . . ?
C4B C5B C6B Ru1 55.7(5) . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
Ru1 C1B C6B C5B 56.4(5) . . . . ?
C2B C1B C6B Ru1 -56.4(5) . . . . ?
C13 N2 C11 N1 3.9(16) . . . . ?
C23 N2 C11 N1 -164.4(13) . . . . ?
C13 N2 C11 Ru1 -165.8(10) . . . . ?
C23 N2 C11 Ru1 25.9(18) . . . . ?
C12 N1 C11 N2 -3.3(15) . . . . ?
C14 N1 C11 N2 157.3(11) . . . . ?
C12 N1 C11 Ru1 164.6(11) . . . . ?
C14 N1 C11 Ru1 -34.7(19) . . . . ?
C11 N1 C12 C13 1.5(16) . . . . ?
C14 N1 C12 C13 -160.3(11) . . . . ?
N1 C12 C13 N2 1.0(16) . . . . ?
C11 N2 C13 C12 -3.1(17) . . . . ?
C23 N2 C13 C12 164.1(15) . . . . ?
C11 N1 C14 C15 -71.2(13) . . . . ?
C12 N1 C14 C15 87.8(12) . . . . ?
C11 N1 C14 C19 109.8(12) . . . . ?
C12 N1 C14 C19 -91.2(12) . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
N1 C14 C15 C16 -179.0(10) . . . . ?
C19 C14 C15 C20 168.1(11) . . . . ?
N1 C14 C15 C20 -10.9(12) . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C20 C15 C16 C17 -168.4(11) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C21 179.0(11) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C21 C17 C18 C19 -179.0(12) . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C17 C18 C19 C22 176.8(11) . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
N1 C14 C19 C18 179.0(10) . . . . ?
C15 C14 C19 C22 -176.7(11) . . . . ?
N1 C14 C19 C22 2.2(12) . . . . ?
C11 N2 C23 C25 156.9(16) . . . . ?
C13 N2 C23 C25 -9(3) . . . . ?
C11 N2 C23 C24 -71.0(18) . . . . ?
C13 N2 C23 C24 122.8(15) . . . . ?
Ru1 O1 C24 O2 -173.6(10) . . . . ?
Ru1 O1 C24 C23 1.0(19) . . . . ?
C25 C23 C24 O2 -1(3) . . . . ?
N2 C23 C24 O2 -131.2(14) . . . . ?
C25 C23 C24 O1 -176.0(17) . . . . ?
N2 C23 C24 O1 53.8(19) . . . . ?
N2 C23 C25 C26 -65(2) . . . . ?
C24 C23 C25 C26 168.9(16) . . . . ?
C23 C25 C26 C27 169.0(18) . . . . ?
C23 C25 C26 C28 -69(2) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
Ru2 C31 C32 C33 -55.4(3) . . . . ?
C36 C31 C32 Ru2 55.4(3) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
Ru2 C32 C33 C34 -54.3(3) . . . . ?
C31 C32 C33 Ru2 54.3(3) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
Ru2 C33 C34 C35 -53.3(3) . . . . ?
C32 C33 C34 Ru2 53.3(3) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
Ru2 C34 C35 C36 -53.3(3) . . . . ?
C33 C34 C35 Ru2 53.3(3) . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
Ru2 C35 C36 C31 -54.3(3) . . . . ?
C34 C35 C36 Ru2 54.3(3) . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
Ru2 C31 C36 C35 55.3(3) . . . . ?
C32 C31 C36 Ru2 -55.3(3) . . . . ?
C42 N31 C41 N32 0.6(15) . . . . ?
C44 N31 C41 N32 -166.8(11) . . . . ?
C42 N31 C41 Ru2 -162.6(10) . . . . ?
C44 N31 C41 Ru2 30(2) . . . . ?
C43 N32 C41 N31 0.0(15) . . . . ?
C53 N32 C41 N31 166.9(12) . . . . ?
C43 N32 C41 Ru2 164.8(9) . . . . ?
C53 N32 C41 Ru2 -28.3(18) . . . . ?
C41 N31 C42 C43 -1.0(16) . . . . ?
C44 N31 C42 C43 167.4(11) . . . . ?
N31 C42 C43 N32 0.9(16) . . . . ?
C41 N32 C43 C42 -0.6(16) . . . . ?
C53 N32 C43 C42 -168.3(12) . . . . ?
C41 N31 C44 C45 75.7(15) . . . . ?
C42 N31 C44 C45 -90.5(13) . . . . ?
C41 N31 C44 C49 -100.1(14) . . . . ?
C42 N31 C44 C49 93.8(13) . . . . ?
C49 C44 C45 C46 0.0 . . . . ?
N31 C44 C45 C46 -175.8(10) . . . . ?
C49 C44 C45 C50 -176.8(12) . . . . ?
N31 C44 C45 C50 7.3(13) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C50 C45 C46 C47 176.9(12) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C45 C46 C47 C51 179.3(13) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C51 C47 C48 C49 -179.3(12) . . . . ?
C47 C48 C49 C44 0.0 . . . . ?
C47 C48 C49 C52 -173.5(13) . . . . ?
C45 C44 C49 C48 0.0 . . . . ?
N31 C44 C49 C48 175.7(10) . . . . ?
C45 C44 C49 C52 173.5(13) . . . . ?
N31 C44 C49 C52 -10.8(14) . . . . ?
C41 N32 C53 C54 52.6(18) . . . . ?
C43 N32 C53 C54 -142.0(13) . . . . ?
C41 N32 C53 C55 -69.2(16) . . . . ?
C43 N32 C53 C55 96.2(14) . . . . ?
Ru2 O31 C54 O32 -178.7(10) . . . . ?
Ru2 O31 C54 C53 7(2) . . . . ?
N32 C53 C54 O32 146.5(13) . . . . ?
C55 C53 C54 O32 -90.5(15) . . . . ?
N32 C53 C54 O31 -38.7(18) . . . . ?
C55 C53 C54 O31 84.4(16) . . . . ?
N32 C53 C55 C56 -60.1(14) . . . . ?
C54 C53 C55 C56 175.3(11) . . . . ?
C53 C55 C56 C57 -68.7(15) . . . . ?
C53 C55 C56 C58 169.3(12) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND 2 (JT240Z)                                    #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################



################################################################################
#                                                                              #
#                            END OF GLOBAL CIF FILE                            #
#                                                                              #
################################################################################

